Starting phenix.real_space_refine on Sun Mar 3 11:03:32 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yfe_33787/03_2024/7yfe_33787.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yfe_33787/03_2024/7yfe_33787.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yfe_33787/03_2024/7yfe_33787.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yfe_33787/03_2024/7yfe_33787.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yfe_33787/03_2024/7yfe_33787.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yfe_33787/03_2024/7yfe_33787.pdb" } resolution = 3.4 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.039 sd= 0.189 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Zn 7 6.06 5 P 17 5.49 5 S 810 5.16 5 C 99553 2.51 5 N 26525 2.21 5 O 29370 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "1 TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 70": "OE1" <-> "OE2" Residue "2 ASP 82": "OD1" <-> "OD2" Residue "2 GLU 114": "OE1" <-> "OE2" Residue "2 ASP 140": "OD1" <-> "OD2" Residue "2 GLU 156": "OE1" <-> "OE2" Residue "3 ASP 124": "OD1" <-> "OD2" Residue "4 GLU 44": "OE1" <-> "OE2" Residue "4 GLU 114": "OE1" <-> "OE2" Residue "4 GLU 132": "OE1" <-> "OE2" Residue "5 TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 94": "OE1" <-> "OE2" Residue "5 GLU 101": "OE1" <-> "OE2" Residue "A GLU 222": "OE1" <-> "OE2" Residue "A ASP 279": "OD1" <-> "OD2" Residue "A GLU 452": "OE1" <-> "OE2" Residue "A GLU 478": "OE1" <-> "OE2" Residue "A GLU 565": "OE1" <-> "OE2" Residue "A TYR 613": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 707": "OE1" <-> "OE2" Residue "A TYR 781": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 855": "OD1" <-> "OD2" Residue "A ASP 911": "OD1" <-> "OD2" Residue "A GLU 940": "OE1" <-> "OE2" Residue "A ASP 946": "OD1" <-> "OD2" Residue "A ASP 1068": "OD1" <-> "OD2" Residue "A GLU 1097": "OE1" <-> "OE2" Residue "A ASP 1127": "OD1" <-> "OD2" Residue "A GLU 1140": "OE1" <-> "OE2" Residue "A TYR 1144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 1203": "OE1" <-> "OE2" Residue "A ASP 1206": "OD1" <-> "OD2" Residue "B PHE 385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 403": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 452": "OE1" <-> "OE2" Residue "B ASP 609": "OD1" <-> "OD2" Residue "B ASP 628": "OD1" <-> "OD2" Residue "B PHE 733": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 841": "OD1" <-> "OD2" Residue "B ASP 946": "OD1" <-> "OD2" Residue "B ASP 1022": "OD1" <-> "OD2" Residue "B ASP 1068": "OD1" <-> "OD2" Residue "B ASP 1070": "OD1" <-> "OD2" Residue "B ASP 1127": "OD1" <-> "OD2" Residue "B TYR 1150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 1152": "OD1" <-> "OD2" Residue "C TYR 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 565": "OE1" <-> "OE2" Residue "C ASP 628": "OD1" <-> "OD2" Residue "C GLU 660": "OE1" <-> "OE2" Residue "C PHE 733": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 841": "OD1" <-> "OD2" Residue "C ASP 855": "OD1" <-> "OD2" Residue "C ASP 921": "OD1" <-> "OD2" Residue "C GLU 1029": "OE1" <-> "OE2" Residue "C GLU 1034": "OE1" <-> "OE2" Residue "C GLU 1097": "OE1" <-> "OE2" Residue "C GLU 1140": "OE1" <-> "OE2" Residue "D PHE 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 317": "OD1" <-> "OD2" Residue "D PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 446": "OE1" <-> "OE2" Residue "D ARG 503": "NH1" <-> "NH2" Residue "D ASP 616": "OD1" <-> "OD2" Residue "D GLU 660": "OE1" <-> "OE2" Residue "D GLU 770": "OE1" <-> "OE2" Residue "D ASP 903": "OD1" <-> "OD2" Residue "D ASP 950": "OD1" <-> "OD2" Residue "D ASP 978": "OD1" <-> "OD2" Residue "D TYR 1150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 497": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 613": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 659": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 737": "OE1" <-> "OE2" Residue "E ASP 756": "OD1" <-> "OD2" Residue "E ASP 777": "OD1" <-> "OD2" Residue "E ASP 839": "OD1" <-> "OD2" Residue "E ASP 841": "OD1" <-> "OD2" Residue "E TYR 901": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 948": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 950": "OD1" <-> "OD2" Residue "E ASP 1022": "OD1" <-> "OD2" Residue "E ASP 1080": "OD1" <-> "OD2" Residue "E GLU 1203": "OE1" <-> "OE2" Residue "H GLU 19": "OE1" <-> "OE2" Residue "H ASP 35": "OD1" <-> "OD2" Residue "H GLU 41": "OE1" <-> "OE2" Residue "H PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 182": "OD1" <-> "OD2" Residue "H GLU 258": "OE1" <-> "OE2" Residue "H TYR 437": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 462": "OD1" <-> "OD2" Residue "H TYR 552": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 570": "OD1" <-> "OD2" Residue "H ASP 579": "OD1" <-> "OD2" Residue "H TYR 626": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 833": "OE1" <-> "OE2" Residue "H TYR 960": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 967": "OE1" <-> "OE2" Residue "H TYR 986": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 1010": "OE1" <-> "OE2" Residue "H PHE 1047": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 1053": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 1056": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 1093": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 1173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 1208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 1209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 131": "OD1" <-> "OD2" Residue "I PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 280": "OD1" <-> "OD2" Residue "I GLU 294": "OE1" <-> "OE2" Residue "I TYR 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 369": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 426": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 433": "OE1" <-> "OE2" Residue "I PHE 472": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 505": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 552": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 596": "OE1" <-> "OE2" Residue "I PHE 652": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 852": "NH1" <-> "NH2" Residue "I GLU 1010": "OE1" <-> "OE2" Residue "I PHE 1171": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 1209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 19": "OE1" <-> "OE2" Residue "J GLU 53": "OE1" <-> "OE2" Residue "J TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 205": "OE1" <-> "OE2" Residue "J TYR 460": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 650": "OE1" <-> "OE2" Residue "J PHE 694": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 833": "OE1" <-> "OE2" Residue "J GLU 869": "OE1" <-> "OE2" Residue "J TYR 872": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 941": "OE1" <-> "OE2" Residue "J PHE 954": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 1066": "OE1" <-> "OE2" Residue "J PHE 1174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 1229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 1242": "OE1" <-> "OE2" Residue "J TYR 1277": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 11": "OD1" <-> "OD2" Residue "K GLU 19": "OE1" <-> "OE2" Residue "K GLU 83": "OE1" <-> "OE2" Residue "K PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 194": "OD1" <-> "OD2" Residue "K ASP 202": "OD1" <-> "OD2" Residue "K ASP 362": "OD1" <-> "OD2" Residue "K TYR 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 504": "OE1" <-> "OE2" Residue "K PHE 550": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 571": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 682": "OE1" <-> "OE2" Residue "K GLU 707": "OE1" <-> "OE2" Residue "K GLU 712": "OE1" <-> "OE2" Residue "K GLU 838": "OE1" <-> "OE2" Residue "K PHE 954": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 1010": "OE1" <-> "OE2" Residue "K PHE 1047": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 1051": "OD1" <-> "OD2" Residue "K GLU 1242": "OE1" <-> "OE2" Residue "L TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 140": "OD1" <-> "OD2" Residue "L PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 202": "OD1" <-> "OD2" Residue "L TYR 291": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 294": "OE1" <-> "OE2" Residue "L TYR 505": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 552": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 575": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 618": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 676": "OD1" <-> "OD2" Residue "L PHE 951": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 986": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 1047": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 1081": "OD1" <-> "OD2" Residue "L PHE 1093": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 1193": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 1205": "OD1" <-> "OD2" Residue "R GLU 53": "OE1" <-> "OE2" Residue "R ASP 169": "OD1" <-> "OD2" Residue "R ASP 328": "OD1" <-> "OD2" Residue "R ASP 367": "OD1" <-> "OD2" Residue "R TYR 551": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 565": "OE1" <-> "OE2" Residue "R PHE 619": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 673": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 734": "OD1" <-> "OD2" Residue "R GLU 780": "OE1" <-> "OE2" Residue "R ASP 819": "OD1" <-> "OD2" Residue "R ASP 831": "OD1" <-> "OD2" Residue "R TYR 841": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 865": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 870": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 896": "OD1" <-> "OD2" Residue "R ASP 932": "OD1" <-> "OD2" Residue "R ASP 1072": "OD1" <-> "OD2" Residue "R PHE 1106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 1120": "OD1" <-> "OD2" Residue "R ASP 1182": "OD1" <-> "OD2" Residue "R ASP 1188": "OD1" <-> "OD2" Residue "U ASP 39": "OD1" <-> "OD2" Residue "U TYR 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 85": "OE1" <-> "OE2" Residue "U TYR 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 291": "OD1" <-> "OD2" Residue "U ASP 296": "OD1" <-> "OD2" Residue "U ASP 309": "OD1" <-> "OD2" Residue "U ASP 344": "OD1" <-> "OD2" Residue "U PHE 405": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 444": "OD1" <-> "OD2" Residue "U PHE 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 496": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 539": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 579": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 679": "NH1" <-> "NH2" Residue "U TYR 709": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 435": "OD1" <-> "OD2" Residue "a PHE 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 513": "OE1" <-> "OE2" Residue "a ASP 609": "OD1" <-> "OD2" Residue "a TYR 613": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 616": "OD1" <-> "OD2" Residue "a ASP 641": "OD1" <-> "OD2" Residue "a TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 756": "OD1" <-> "OD2" Residue "a TYR 835": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 855": "OD1" <-> "OD2" Residue "a GLU 913": "OE1" <-> "OE2" Residue "a TYR 943": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 948": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 1110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 1224": "OD1" <-> "OD2" Residue "b ASP 259": "OD1" <-> "OD2" Residue "b PHE 316": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 317": "OD1" <-> "OD2" Residue "b PHE 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 381": "OD1" <-> "OD2" Residue "b GLU 452": "OE1" <-> "OE2" Residue "b ASP 455": "OD1" <-> "OD2" Residue "b GLU 478": "OE1" <-> "OE2" Residue "b GLU 480": "OE1" <-> "OE2" Residue "b ASP 552": "OD1" <-> "OD2" Residue "b GLU 707": "OE1" <-> "OE2" Residue "b ASP 744": "OD1" <-> "OD2" Residue "b GLU 760": "OE1" <-> "OE2" Residue "b ASP 855": "OD1" <-> "OD2" Residue "b GLU 926": "OE1" <-> "OE2" Residue "b ASP 950": "OD1" <-> "OD2" Residue "b GLU 967": "OE1" <-> "OE2" Residue "b GLU 985": "OE1" <-> "OE2" Residue "b TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 1085": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 1187": "OD1" <-> "OD2" Residue "c GLU 222": "OE1" <-> "OE2" Residue "c ASP 238": "OD1" <-> "OD2" Residue "c GLU 240": "OE1" <-> "OE2" Residue "c PHE 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 407": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 600": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 721": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 737": "OE1" <-> "OE2" Residue "c ASP 744": "OD1" <-> "OD2" Residue "c ASP 756": "OD1" <-> "OD2" Residue "c TYR 781": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 841": "OD1" <-> "OD2" Residue "c TYR 891": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 894": "OD1" <-> "OD2" Residue "c ASP 911": "OD1" <-> "OD2" Residue "c PHE 1009": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 1035": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 1067": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 1152": "OD1" <-> "OD2" Residue "c ASP 1187": "OD1" <-> "OD2" Residue "c TYR 1262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 298": "OE1" <-> "OE2" Residue "d ASP 319": "OD1" <-> "OD2" Residue "d GLU 565": "OE1" <-> "OE2" Residue "d ASP 641": "OD1" <-> "OD2" Residue "d GLU 660": "OE1" <-> "OE2" Residue "d PHE 727": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 906": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 909": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 940": "OE1" <-> "OE2" Residue "d TYR 943": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 946": "OD1" <-> "OD2" Residue "d PHE 1031": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 1144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 1252": "OD1" <-> "OD2" Residue "d TYR 1254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 222": "OE1" <-> "OE2" Residue "e GLU 364": "OE1" <-> "OE2" Residue "e ASP 368": "OD1" <-> "OD2" Residue "e PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 381": "OD1" <-> "OD2" Residue "e PHE 385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 387": "OE1" <-> "OE2" Residue "e GLU 446": "OE1" <-> "OE2" Residue "e ASP 587": "OD1" <-> "OD2" Residue "e GLU 707": "OE1" <-> "OE2" Residue "e GLU 737": "OE1" <-> "OE2" Residue "e ASP 855": "OD1" <-> "OD2" Residue "e ASP 894": "OD1" <-> "OD2" Residue "e ASP 903": "OD1" <-> "OD2" Residue "e ASP 911": "OD1" <-> "OD2" Residue "e GLU 926": "OE1" <-> "OE2" Residue "e GLU 940": "OE1" <-> "OE2" Residue "e GLU 1014": "OE1" <-> "OE2" Residue "e GLU 1034": "OE1" <-> "OE2" Residue "e ASP 1064": "OD1" <-> "OD2" Residue "e GLU 1134": "OE1" <-> "OE2" Time to flip residues: 0.33s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 156282 Number of models: 1 Model: "" Number of chains: 32 Chain: "1" Number of atoms: 1041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1041 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 8, 'TRANS': 131} Chain breaks: 1 Chain: "2" Number of atoms: 1041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1041 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 8, 'TRANS': 131} Chain breaks: 1 Chain: "3" Number of atoms: 1040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1040 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 8, 'TRANS': 131} Chain breaks: 1 Chain: "4" Number of atoms: 975 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 975 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 8, 'TRANS': 123} Chain breaks: 2 Chain: "5" Number of atoms: 1058 Number of conformers: 1 Conformer: "" Number of residues, atoms: 143, 1058 Classifications: {'peptide': 143} Link IDs: {'PTRANS': 8, 'TRANS': 134} Chain breaks: 1 Chain: "A" Number of atoms: 8628 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1096, 8628 Classifications: {'peptide': 1096} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 89, 'TRANS': 1006} Chain breaks: 2 Chain: "B" Number of atoms: 8412 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1069, 8412 Classifications: {'peptide': 1069} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 87, 'TRANS': 981} Chain breaks: 1 Chain: "C" Number of atoms: 8510 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1079, 8510 Classifications: {'peptide': 1079} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 87, 'TRANS': 991} Chain breaks: 2 Chain: "D" Number of atoms: 8327 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1054, 8327 Classifications: {'peptide': 1054} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 86, 'TRANS': 967} Chain breaks: 1 Chain: "E" Number of atoms: 8385 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1061, 8385 Classifications: {'peptide': 1061} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 86, 'TRANS': 974} Chain: "H" Number of atoms: 10144 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1288, 10144 Classifications: {'peptide': 1288} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 75, 'TRANS': 1212} Chain: "I" Number of atoms: 10144 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1288, 10144 Classifications: {'peptide': 1288} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 75, 'TRANS': 1212} Chain: "J" Number of atoms: 10144 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1288, 10144 Classifications: {'peptide': 1288} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 75, 'TRANS': 1212} Chain: "K" Number of atoms: 10144 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1288, 10144 Classifications: {'peptide': 1288} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 75, 'TRANS': 1212} Chain: "L" Number of atoms: 10144 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1288, 10144 Classifications: {'peptide': 1288} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 75, 'TRANS': 1212} Chain: "M" Number of atoms: 63 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 63 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 1, 'rna3p_pyr': 2} Link IDs: {'rna3p': 2} Chain: "N" Number of atoms: 105 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 105 Classifications: {'RNA': 5} Modifications used: {'rna2p_pyr': 2, 'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna2p': 2, 'rna3p': 2} Chain: "R" Number of atoms: 9926 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1255, 9926 Classifications: {'peptide': 1255} Link IDs: {'PTRANS': 75, 'TRANS': 1179} Chain breaks: 1 Chain: "T" Number of atoms: 192 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 192 Classifications: {'RNA': 9} Modifications used: {'rna2p_pur': 1, 'rna2p_pyr': 2, 'rna3p_pur': 4, 'rna3p_pyr': 2} Link IDs: {'rna2p': 3, 'rna3p': 5} Chain: "U" Number of atoms: 5320 Number of conformers: 1 Conformer: "" Number of residues, atoms: 666, 5320 Classifications: {'peptide': 666} Link IDs: {'PTRANS': 34, 'TRANS': 631} Chain breaks: 5 Chain: "a" Number of atoms: 8504 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1078, 8504 Classifications: {'peptide': 1078} Link IDs: {'PTRANS': 87, 'TRANS': 990} Chain breaks: 2 Chain: "b" Number of atoms: 8470 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1074, 8470 Classifications: {'peptide': 1074} Link IDs: {'PTRANS': 87, 'TRANS': 986} Chain breaks: 2 Chain: "c" Number of atoms: 8514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1079, 8514 Classifications: {'peptide': 1079} Link IDs: {'PTRANS': 87, 'TRANS': 991} Chain breaks: 2 Chain: "d" Number of atoms: 8547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1084, 8547 Classifications: {'peptide': 1084} Link IDs: {'PTRANS': 87, 'TRANS': 996} Chain breaks: 1 Chain: "e" Number of atoms: 8497 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1077, 8497 Classifications: {'peptide': 1077} Link IDs: {'PTRANS': 87, 'TRANS': 989} Chain breaks: 2 Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "a" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "b" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "c" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "d" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "e" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 13866 SG CYS B 183 173.844 84.211 166.157 1.00 91.31 S ATOM 13889 SG CYS B 186 171.704 85.388 169.634 1.00 88.81 S ATOM 22226 SG CYS C 183 163.110 109.056 153.115 1.00 95.90 S ATOM 22249 SG CYS C 186 159.246 109.315 153.574 1.00 96.11 S ATOM A0AM6 SG CYS a 183 249.382 52.536 196.755 1.00 77.19 S ATOM A0AMT SG CYS a 186 247.452 55.367 194.874 1.00 74.85 S ATOM A0H6E SG CYS b 183 199.025 83.603 64.573 1.00 82.65 S ATOM A0H71 SG CYS b 186 197.457 86.295 66.909 1.00 80.29 S ATOM A0NPO SG CYS c 183 76.162 159.332 80.272 1.00 88.66 S ATOM A0NQB SG CYS c 186 78.685 159.753 83.222 1.00 86.04 S ATOM A0UA6 SG CYS d 183 51.266 175.124 221.443 1.00 84.09 S ATOM A0UAT SG CYS d 186 55.120 174.353 221.262 1.00 77.82 S ATOM A10VL SG CYS e 183 157.955 109.088 294.020 1.00 77.21 S ATOM A10W8 SG CYS e 186 159.148 109.818 290.362 1.00 73.01 S Time building chain proxies: 57.36, per 1000 atoms: 0.37 Number of scatterers: 156282 At special positions: 0 Unit cell: (304.64, 289.68, 337.28, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 7 29.99 S 810 16.00 P 17 15.00 O 29370 8.00 N 26525 7.00 C 99553 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=5, symmetry=0 Simple disulfide: pdb=" SG CYS H 970 " - pdb=" SG CYS H 977 " distance=2.04 Simple disulfide: pdb=" SG CYS I 970 " - pdb=" SG CYS I 977 " distance=2.04 Simple disulfide: pdb=" SG CYS J 970 " - pdb=" SG CYS J 977 " distance=2.03 Simple disulfide: pdb=" SG CYS K 970 " - pdb=" SG CYS K 977 " distance=2.04 Simple disulfide: pdb=" SG CYS L 970 " - pdb=" SG CYS L 977 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 42.41 Conformation dependent library (CDL) restraints added in 20.1 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN B2001 " pdb="ZN ZN B2001 " - pdb=" SG CYS B 186 " pdb="ZN ZN B2001 " - pdb=" NE2 HIS B 203 " pdb="ZN ZN B2001 " - pdb=" SG CYS B 183 " pdb=" ZN C2001 " pdb="ZN ZN C2001 " - pdb=" NE2 HIS C 199 " pdb="ZN ZN C2001 " - pdb=" NE2 HIS C 203 " pdb="ZN ZN C2001 " - pdb=" SG CYS C 186 " pdb="ZN ZN C2001 " - pdb=" SG CYS C 183 " pdb=" ZN a2001 " pdb="ZN ZN a2001 " - pdb=" NE2 HIS a 203 " pdb="ZN ZN a2001 " - pdb=" NE2 HIS a 199 " pdb="ZN ZN a2001 " - pdb=" SG CYS a 183 " pdb="ZN ZN a2001 " - pdb=" SG CYS a 186 " pdb=" ZN b2001 " pdb="ZN ZN b2001 " - pdb=" NE2 HIS b 199 " pdb="ZN ZN b2001 " - pdb=" NE2 HIS b 203 " pdb="ZN ZN b2001 " - pdb=" SG CYS b 186 " pdb="ZN ZN b2001 " - pdb=" SG CYS b 183 " pdb=" ZN c2001 " pdb="ZN ZN c2001 " - pdb=" NE2 HIS c 199 " pdb="ZN ZN c2001 " - pdb=" NE2 HIS c 203 " pdb="ZN ZN c2001 " - pdb=" SG CYS c 186 " pdb="ZN ZN c2001 " - pdb=" SG CYS c 183 " pdb=" ZN d2001 " pdb="ZN ZN d2001 " - pdb=" NE2 HIS d 199 " pdb="ZN ZN d2001 " - pdb=" NE2 HIS d 203 " pdb="ZN ZN d2001 " - pdb=" SG CYS d 183 " pdb="ZN ZN d2001 " - pdb=" SG CYS d 186 " pdb=" ZN e2001 " pdb="ZN ZN e2001 " - pdb=" NE2 HIS e 199 " pdb="ZN ZN e2001 " - pdb=" NE2 HIS e 203 " pdb="ZN ZN e2001 " - pdb=" SG CYS e 186 " pdb="ZN ZN e2001 " - pdb=" SG CYS e 183 " Number of angles added : 12 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 37658 Finding SS restraints... Secondary structure from input PDB file: 699 helices and 233 sheets defined 37.8% alpha, 13.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 13.56 Creating SS restraints... Processing helix chain '1' and resid 58 through 71 Processing helix chain '1' and resid 93 through 114 Processing helix chain '1' and resid 149 through 162 removed outlier: 3.786A pdb=" N ALA 1 160 " --> pdb=" O GLU 1 156 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N ILE 1 161 " --> pdb=" O ALA 1 157 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VAL 1 162 " --> pdb=" O THR 1 158 " (cutoff:3.500A) Processing helix chain '2' and resid 59 through 70 removed outlier: 3.547A pdb=" N GLN 2 63 " --> pdb=" O ILE 2 59 " (cutoff:3.500A) Processing helix chain '2' and resid 93 through 113 removed outlier: 3.545A pdb=" N ALA 2 110 " --> pdb=" O THR 2 106 " (cutoff:3.500A) Processing helix chain '2' and resid 149 through 161 removed outlier: 4.174A pdb=" N ILE 2 161 " --> pdb=" O ALA 2 157 " (cutoff:3.500A) Processing helix chain '3' and resid 58 through 71 Processing helix chain '3' and resid 93 through 114 Processing helix chain '3' and resid 149 through 160 Processing helix chain '4' and resid 58 through 70 Processing helix chain '4' and resid 101 through 113 Processing helix chain '4' and resid 149 through 160 Processing helix chain '5' and resid 58 through 70 Processing helix chain '5' and resid 93 through 114 Processing helix chain '5' and resid 149 through 160 removed outlier: 3.664A pdb=" N ALA 5 157 " --> pdb=" O ARG 5 153 " (cutoff:3.500A) Processing helix chain 'A' and resid 149 through 163 Processing helix chain 'A' and resid 212 through 229 removed outlier: 3.559A pdb=" N HIS A 219 " --> pdb=" O GLU A 215 " (cutoff:3.500A) Processing helix chain 'A' and resid 230 through 236 removed outlier: 3.734A pdb=" N VAL A 235 " --> pdb=" O PRO A 231 " (cutoff:3.500A) Processing helix chain 'A' and resid 243 through 249 Processing helix chain 'A' and resid 286 through 291 removed outlier: 3.626A pdb=" N SER A 289 " --> pdb=" O PHE A 286 " (cutoff:3.500A) Processing helix chain 'A' and resid 331 through 335 Processing helix chain 'A' and resid 350 through 352 No H-bonds generated for 'chain 'A' and resid 350 through 352' Processing helix chain 'A' and resid 353 through 369 Processing helix chain 'A' and resid 401 through 406 removed outlier: 3.773A pdb=" N ILE A 405 " --> pdb=" O LYS A 401 " (cutoff:3.500A) Processing helix chain 'A' and resid 407 through 411 removed outlier: 3.999A pdb=" N MET A 411 " --> pdb=" O PRO A 408 " (cutoff:3.500A) Processing helix chain 'A' and resid 417 through 425 removed outlier: 3.608A pdb=" N SER A 425 " --> pdb=" O ASN A 421 " (cutoff:3.500A) Processing helix chain 'A' and resid 455 through 471 Processing helix chain 'A' and resid 475 through 488 Processing helix chain 'A' and resid 510 through 524 removed outlier: 3.849A pdb=" N ARG A 514 " --> pdb=" O SER A 510 " (cutoff:3.500A) Processing helix chain 'A' and resid 532 through 547 Processing helix chain 'A' and resid 553 through 562 Processing helix chain 'A' and resid 572 through 581 Processing helix chain 'A' and resid 583 through 587 removed outlier: 3.860A pdb=" N ASP A 587 " --> pdb=" O SER A 584 " (cutoff:3.500A) Processing helix chain 'A' and resid 591 through 597 Processing helix chain 'A' and resid 610 through 613 Processing helix chain 'A' and resid 622 through 636 Processing helix chain 'A' and resid 637 through 639 No H-bonds generated for 'chain 'A' and resid 637 through 639' Processing helix chain 'A' and resid 643 through 656 removed outlier: 3.654A pdb=" N PHE A 649 " --> pdb=" O PRO A 645 " (cutoff:3.500A) Processing helix chain 'A' and resid 674 through 678 Processing helix chain 'A' and resid 680 through 684 Processing helix chain 'A' and resid 685 through 690 removed outlier: 3.594A pdb=" N MET A 689 " --> pdb=" O PRO A 685 " (cutoff:3.500A) Processing helix chain 'A' and resid 699 through 713 removed outlier: 3.503A pdb=" N TRP A 713 " --> pdb=" O ILE A 709 " (cutoff:3.500A) Processing helix chain 'A' and resid 759 through 777 Processing helix chain 'A' and resid 781 through 785 Processing helix chain 'A' and resid 786 through 802 Processing helix chain 'A' and resid 806 through 814 Processing helix chain 'A' and resid 814 through 823 Processing helix chain 'A' and resid 859 through 864 Processing helix chain 'A' and resid 878 through 888 removed outlier: 3.684A pdb=" N ILE A 882 " --> pdb=" O ASP A 878 " (cutoff:3.500A) Processing helix chain 'A' and resid 896 through 912 removed outlier: 3.877A pdb=" N TYR A 906 " --> pdb=" O ALA A 902 " (cutoff:3.500A) Proline residue: A 907 - end of helix removed outlier: 3.828A pdb=" N ASP A 911 " --> pdb=" O PRO A 907 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N THR A 912 " --> pdb=" O MET A 908 " (cutoff:3.500A) Processing helix chain 'A' and resid 913 through 939 removed outlier: 3.858A pdb=" N ASN A 917 " --> pdb=" O GLU A 913 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N LEU A 918 " --> pdb=" O VAL A 914 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLN A 919 " --> pdb=" O PHE A 915 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ARG A 920 " --> pdb=" O SER A 916 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLN A 937 " --> pdb=" O THR A 933 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ILE A 938 " --> pdb=" O LEU A 934 " (cutoff:3.500A) Processing helix chain 'A' and resid 958 through 976 Processing helix chain 'A' and resid 984 through 989 Processing helix chain 'A' and resid 1018 through 1034 removed outlier: 3.767A pdb=" N HIS A1033 " --> pdb=" O GLU A1029 " (cutoff:3.500A) Processing helix chain 'A' and resid 1035 through 1038 Processing helix chain 'A' and resid 1062 through 1066 Processing helix chain 'A' and resid 1112 through 1118 Processing helix chain 'A' and resid 1118 through 1131 removed outlier: 3.701A pdb=" N GLN A1125 " --> pdb=" O TYR A1121 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N ALA A1128 " --> pdb=" O GLN A1124 " (cutoff:3.500A) removed outlier: 5.444A pdb=" N TRP A1129 " --> pdb=" O GLN A1125 " (cutoff:3.500A) Processing helix chain 'A' and resid 1159 through 1170 removed outlier: 3.644A pdb=" N LEU A1167 " --> pdb=" O THR A1163 " (cutoff:3.500A) Processing helix chain 'A' and resid 1232 through 1237 Processing helix chain 'A' and resid 1266 through 1270 Processing helix chain 'B' and resid 192 through 205 Processing helix chain 'B' and resid 242 through 249 Processing helix chain 'B' and resid 286 through 291 removed outlier: 4.045A pdb=" N TYR B 290 " --> pdb=" O PHE B 286 " (cutoff:3.500A) Processing helix chain 'B' and resid 331 through 335 Processing helix chain 'B' and resid 353 through 370 Processing helix chain 'B' and resid 399 through 406 removed outlier: 3.564A pdb=" N SER B 404 " --> pdb=" O GLU B 400 " (cutoff:3.500A) Processing helix chain 'B' and resid 407 through 411 removed outlier: 3.769A pdb=" N MET B 411 " --> pdb=" O PRO B 408 " (cutoff:3.500A) Processing helix chain 'B' and resid 417 through 426 Processing helix chain 'B' and resid 455 through 473 Processing helix chain 'B' and resid 475 through 488 Processing helix chain 'B' and resid 510 through 525 removed outlier: 4.067A pdb=" N ARG B 514 " --> pdb=" O SER B 510 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLN B 515 " --> pdb=" O ASN B 511 " (cutoff:3.500A) Processing helix chain 'B' and resid 528 through 547 removed outlier: 4.375A pdb=" N ILE B 532 " --> pdb=" O ASN B 528 " (cutoff:3.500A) Proline residue: B 534 - end of helix removed outlier: 3.576A pdb=" N ARG B 545 " --> pdb=" O VAL B 541 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ILE B 546 " --> pdb=" O LEU B 542 " (cutoff:3.500A) Processing helix chain 'B' and resid 553 through 562 removed outlier: 4.439A pdb=" N SER B 557 " --> pdb=" O PRO B 553 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N THR B 562 " --> pdb=" O ASN B 558 " (cutoff:3.500A) Processing helix chain 'B' and resid 572 through 582 Processing helix chain 'B' and resid 588 through 597 Processing helix chain 'B' and resid 610 through 613 Processing helix chain 'B' and resid 614 through 618 removed outlier: 3.563A pdb=" N GLY B 618 " --> pdb=" O LYS B 615 " (cutoff:3.500A) Processing helix chain 'B' and resid 622 through 636 Processing helix chain 'B' and resid 637 through 639 No H-bonds generated for 'chain 'B' and resid 637 through 639' Processing helix chain 'B' and resid 643 through 656 removed outlier: 3.594A pdb=" N PHE B 649 " --> pdb=" O PRO B 645 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N MET B 655 " --> pdb=" O THR B 651 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N MET B 656 " --> pdb=" O LEU B 652 " (cutoff:3.500A) Processing helix chain 'B' and resid 674 through 678 removed outlier: 3.874A pdb=" N PHE B 678 " --> pdb=" O ALA B 675 " (cutoff:3.500A) Processing helix chain 'B' and resid 680 through 684 Processing helix chain 'B' and resid 685 through 690 Processing helix chain 'B' and resid 691 through 694 Processing helix chain 'B' and resid 699 through 713 removed outlier: 3.778A pdb=" N ARG B 703 " --> pdb=" O ALA B 699 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N TRP B 713 " --> pdb=" O ILE B 709 " (cutoff:3.500A) Processing helix chain 'B' and resid 759 through 777 Processing helix chain 'B' and resid 786 through 802 removed outlier: 3.817A pdb=" N LEU B 802 " --> pdb=" O GLY B 798 " (cutoff:3.500A) Processing helix chain 'B' and resid 806 through 814 Processing helix chain 'B' and resid 814 through 823 Processing helix chain 'B' and resid 839 through 843 Processing helix chain 'B' and resid 859 through 864 Processing helix chain 'B' and resid 878 through 888 Processing helix chain 'B' and resid 896 through 906 removed outlier: 4.012A pdb=" N TYR B 906 " --> pdb=" O ALA B 902 " (cutoff:3.500A) Processing helix chain 'B' and resid 907 through 910 removed outlier: 3.977A pdb=" N ALA B 910 " --> pdb=" O PRO B 907 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 907 through 910' Processing helix chain 'B' and resid 912 through 939 removed outlier: 3.597A pdb=" N ILE B 938 " --> pdb=" O LEU B 934 " (cutoff:3.500A) Processing helix chain 'B' and resid 958 through 978 Processing helix chain 'B' and resid 984 through 989 removed outlier: 4.059A pdb=" N SER B 989 " --> pdb=" O PRO B 986 " (cutoff:3.500A) Processing helix chain 'B' and resid 1018 through 1034 removed outlier: 3.929A pdb=" N HIS B1033 " --> pdb=" O GLU B1029 " (cutoff:3.500A) Processing helix chain 'B' and resid 1035 through 1038 Processing helix chain 'B' and resid 1062 through 1066 removed outlier: 3.560A pdb=" N VAL B1066 " --> pdb=" O PRO B1063 " (cutoff:3.500A) Processing helix chain 'B' and resid 1112 through 1118 Processing helix chain 'B' and resid 1118 through 1132 removed outlier: 4.818A pdb=" N ALA B1128 " --> pdb=" O GLN B1124 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N TRP B1129 " --> pdb=" O GLN B1125 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N THR B1132 " --> pdb=" O ALA B1128 " (cutoff:3.500A) Processing helix chain 'B' and resid 1159 through 1170 removed outlier: 3.647A pdb=" N THR B1163 " --> pdb=" O ALA B1159 " (cutoff:3.500A) Processing helix chain 'B' and resid 1232 through 1237 Processing helix chain 'B' and resid 1266 through 1271 removed outlier: 3.631A pdb=" N VAL B1270 " --> pdb=" O PRO B1266 " (cutoff:3.500A) Processing helix chain 'C' and resid 194 through 204 removed outlier: 4.110A pdb=" N ALA C 198 " --> pdb=" O LEU C 194 " (cutoff:3.500A) Processing helix chain 'C' and resid 214 through 227 removed outlier: 3.507A pdb=" N TRP C 227 " --> pdb=" O PHE C 223 " (cutoff:3.500A) Processing helix chain 'C' and resid 245 through 249 Processing helix chain 'C' and resid 331 through 335 Processing helix chain 'C' and resid 350 through 352 No H-bonds generated for 'chain 'C' and resid 350 through 352' Processing helix chain 'C' and resid 353 through 369 Processing helix chain 'C' and resid 399 through 407 removed outlier: 3.960A pdb=" N TYR C 403 " --> pdb=" O ALA C 399 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N SER C 404 " --> pdb=" O GLU C 400 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ILE C 405 " --> pdb=" O LYS C 401 " (cutoff:3.500A) Processing helix chain 'C' and resid 419 through 426 Processing helix chain 'C' and resid 455 through 471 Processing helix chain 'C' and resid 475 through 487 removed outlier: 3.546A pdb=" N ALA C 487 " --> pdb=" O LEU C 483 " (cutoff:3.500A) Processing helix chain 'C' and resid 510 through 526 removed outlier: 4.012A pdb=" N ARG C 514 " --> pdb=" O SER C 510 " (cutoff:3.500A) Processing helix chain 'C' and resid 532 through 547 Processing helix chain 'C' and resid 553 through 561 removed outlier: 3.901A pdb=" N SER C 557 " --> pdb=" O PRO C 553 " (cutoff:3.500A) Processing helix chain 'C' and resid 572 through 581 Processing helix chain 'C' and resid 589 through 598 removed outlier: 3.516A pdb=" N VAL C 593 " --> pdb=" O SER C 589 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ALA C 594 " --> pdb=" O SER C 590 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LEU C 595 " --> pdb=" O PHE C 591 " (cutoff:3.500A) Processing helix chain 'C' and resid 610 through 613 removed outlier: 3.566A pdb=" N TYR C 613 " --> pdb=" O ASP C 610 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 610 through 613' Processing helix chain 'C' and resid 623 through 636 Processing helix chain 'C' and resid 637 through 639 No H-bonds generated for 'chain 'C' and resid 637 through 639' Processing helix chain 'C' and resid 643 through 656 removed outlier: 3.658A pdb=" N LYS C 647 " --> pdb=" O CYS C 643 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LEU C 652 " --> pdb=" O ALA C 648 " (cutoff:3.500A) Processing helix chain 'C' and resid 674 through 678 removed outlier: 4.032A pdb=" N PHE C 678 " --> pdb=" O ALA C 675 " (cutoff:3.500A) Processing helix chain 'C' and resid 680 through 684 Processing helix chain 'C' and resid 685 through 690 Processing helix chain 'C' and resid 691 through 694 Processing helix chain 'C' and resid 699 through 713 removed outlier: 3.663A pdb=" N TRP C 713 " --> pdb=" O ILE C 709 " (cutoff:3.500A) Processing helix chain 'C' and resid 759 through 777 removed outlier: 3.539A pdb=" N ARG C 765 " --> pdb=" O LEU C 761 " (cutoff:3.500A) Processing helix chain 'C' and resid 781 through 785 Processing helix chain 'C' and resid 786 through 802 Processing helix chain 'C' and resid 806 through 814 Processing helix chain 'C' and resid 814 through 823 Processing helix chain 'C' and resid 839 through 843 Processing helix chain 'C' and resid 859 through 864 removed outlier: 4.025A pdb=" N SER C 863 " --> pdb=" O GLN C 859 " (cutoff:3.500A) Processing helix chain 'C' and resid 878 through 888 Processing helix chain 'C' and resid 896 through 905 Processing helix chain 'C' and resid 906 through 909 Processing helix chain 'C' and resid 912 through 939 removed outlier: 3.972A pdb=" N LEU C 918 " --> pdb=" O VAL C 914 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N GLN C 919 " --> pdb=" O PHE C 915 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ARG C 920 " --> pdb=" O SER C 916 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLN C 929 " --> pdb=" O CYS C 925 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE C 938 " --> pdb=" O LEU C 934 " (cutoff:3.500A) Processing helix chain 'C' and resid 958 through 978 removed outlier: 3.798A pdb=" N ALA C 976 " --> pdb=" O SER C 972 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N PHE C 977 " --> pdb=" O MET C 973 " (cutoff:3.500A) Processing helix chain 'C' and resid 984 through 989 removed outlier: 3.568A pdb=" N SER C 989 " --> pdb=" O GLU C 985 " (cutoff:3.500A) Processing helix chain 'C' and resid 991 through 993 No H-bonds generated for 'chain 'C' and resid 991 through 993' Processing helix chain 'C' and resid 1018 through 1032 Processing helix chain 'C' and resid 1034 through 1038 Processing helix chain 'C' and resid 1062 through 1066 removed outlier: 3.614A pdb=" N LEU C1065 " --> pdb=" O PRO C1062 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N VAL C1066 " --> pdb=" O PRO C1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1062 through 1066' Processing helix chain 'C' and resid 1112 through 1118 Processing helix chain 'C' and resid 1122 through 1131 removed outlier: 3.691A pdb=" N ASP C1127 " --> pdb=" O ASN C1123 " (cutoff:3.500A) removed outlier: 5.528A pdb=" N ALA C1128 " --> pdb=" O GLN C1124 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N TRP C1129 " --> pdb=" O GLN C1125 " (cutoff:3.500A) Processing helix chain 'C' and resid 1159 through 1170 removed outlier: 4.225A pdb=" N ALA C1165 " --> pdb=" O ASN C1161 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N TRP C1166 " --> pdb=" O LEU C1162 " (cutoff:3.500A) Processing helix chain 'C' and resid 1232 through 1237 Processing helix chain 'C' and resid 1266 through 1271 removed outlier: 3.697A pdb=" N VAL C1270 " --> pdb=" O PRO C1266 " (cutoff:3.500A) Processing helix chain 'D' and resid 214 through 228 Processing helix chain 'D' and resid 331 through 336 removed outlier: 3.690A pdb=" N LEU D 334 " --> pdb=" O ASN D 331 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS D 336 " --> pdb=" O HIS D 333 " (cutoff:3.500A) Processing helix chain 'D' and resid 350 through 352 No H-bonds generated for 'chain 'D' and resid 350 through 352' Processing helix chain 'D' and resid 353 through 368 Processing helix chain 'D' and resid 401 through 407 removed outlier: 3.713A pdb=" N ILE D 405 " --> pdb=" O LYS D 401 " (cutoff:3.500A) Processing helix chain 'D' and resid 417 through 426 Processing helix chain 'D' and resid 455 through 471 Processing helix chain 'D' and resid 475 through 488 Processing helix chain 'D' and resid 510 through 526 Processing helix chain 'D' and resid 531 through 547 removed outlier: 3.574A pdb=" N VAL D 535 " --> pdb=" O VAL D 531 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N SER D 540 " --> pdb=" O LEU D 536 " (cutoff:3.500A) Processing helix chain 'D' and resid 553 through 560 removed outlier: 4.053A pdb=" N SER D 557 " --> pdb=" O PRO D 553 " (cutoff:3.500A) Processing helix chain 'D' and resid 561 through 563 No H-bonds generated for 'chain 'D' and resid 561 through 563' Processing helix chain 'D' and resid 572 through 581 Processing helix chain 'D' and resid 589 through 597 Processing helix chain 'D' and resid 598 through 600 No H-bonds generated for 'chain 'D' and resid 598 through 600' Processing helix chain 'D' and resid 610 through 613 Processing helix chain 'D' and resid 622 through 636 Processing helix chain 'D' and resid 637 through 639 No H-bonds generated for 'chain 'D' and resid 637 through 639' Processing helix chain 'D' and resid 643 through 656 removed outlier: 3.552A pdb=" N THR D 651 " --> pdb=" O LYS D 647 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LEU D 652 " --> pdb=" O ALA D 648 " (cutoff:3.500A) Processing helix chain 'D' and resid 674 through 678 removed outlier: 3.681A pdb=" N PHE D 678 " --> pdb=" O ALA D 675 " (cutoff:3.500A) Processing helix chain 'D' and resid 680 through 684 Processing helix chain 'D' and resid 685 through 690 Processing helix chain 'D' and resid 691 through 694 Processing helix chain 'D' and resid 699 through 713 removed outlier: 3.519A pdb=" N TRP D 713 " --> pdb=" O ILE D 709 " (cutoff:3.500A) Processing helix chain 'D' and resid 759 through 777 removed outlier: 4.161A pdb=" N ARG D 765 " --> pdb=" O LEU D 761 " (cutoff:3.500A) Processing helix chain 'D' and resid 781 through 785 Processing helix chain 'D' and resid 788 through 801 Processing helix chain 'D' and resid 806 through 814 removed outlier: 3.750A pdb=" N GLN D 812 " --> pdb=" O PRO D 808 " (cutoff:3.500A) Processing helix chain 'D' and resid 814 through 823 Processing helix chain 'D' and resid 839 through 842 Processing helix chain 'D' and resid 859 through 864 Processing helix chain 'D' and resid 878 through 888 Processing helix chain 'D' and resid 896 through 905 removed outlier: 3.682A pdb=" N ASP D 903 " --> pdb=" O VAL D 899 " (cutoff:3.500A) Processing helix chain 'D' and resid 906 through 909 Processing helix chain 'D' and resid 912 through 939 removed outlier: 3.996A pdb=" N LEU D 918 " --> pdb=" O VAL D 914 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ILE D 923 " --> pdb=" O GLN D 919 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N CYS D 925 " --> pdb=" O ASP D 921 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLN D 937 " --> pdb=" O THR D 933 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N ILE D 938 " --> pdb=" O LEU D 934 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N SER D 939 " --> pdb=" O VAL D 935 " (cutoff:3.500A) Processing helix chain 'D' and resid 958 through 976 removed outlier: 3.854A pdb=" N ALA D 962 " --> pdb=" O SER D 958 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ALA D 963 " --> pdb=" O ALA D 959 " (cutoff:3.500A) Processing helix chain 'D' and resid 984 through 989 removed outlier: 3.578A pdb=" N LEU D 987 " --> pdb=" O LEU D 984 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N SER D 989 " --> pdb=" O PRO D 986 " (cutoff:3.500A) Processing helix chain 'D' and resid 991 through 993 No H-bonds generated for 'chain 'D' and resid 991 through 993' Processing helix chain 'D' and resid 1019 through 1034 removed outlier: 4.009A pdb=" N HIS D1033 " --> pdb=" O GLU D1029 " (cutoff:3.500A) Processing helix chain 'D' and resid 1062 through 1066 removed outlier: 3.573A pdb=" N LEU D1065 " --> pdb=" O PRO D1062 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N VAL D1066 " --> pdb=" O PRO D1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 1062 through 1066' Processing helix chain 'D' and resid 1112 through 1118 Processing helix chain 'D' and resid 1118 through 1126 Processing helix chain 'D' and resid 1126 through 1132 removed outlier: 3.943A pdb=" N THR D1132 " --> pdb=" O ALA D1128 " (cutoff:3.500A) Processing helix chain 'D' and resid 1159 through 1169 removed outlier: 3.580A pdb=" N ALA D1165 " --> pdb=" O ASN D1161 " (cutoff:3.500A) Processing helix chain 'D' and resid 1232 through 1237 Processing helix chain 'D' and resid 1266 through 1270 Processing helix chain 'E' and resid 216 through 229 Processing helix chain 'E' and resid 238 through 249 removed outlier: 3.858A pdb=" N ARG E 242 " --> pdb=" O ASP E 238 " (cutoff:3.500A) Processing helix chain 'E' and resid 286 through 291 Processing helix chain 'E' and resid 331 through 335 Processing helix chain 'E' and resid 353 through 369 Processing helix chain 'E' and resid 402 through 407 Processing helix chain 'E' and resid 408 through 411 Processing helix chain 'E' and resid 417 through 426 Processing helix chain 'E' and resid 455 through 471 removed outlier: 3.583A pdb=" N ARG E 471 " --> pdb=" O ALA E 467 " (cutoff:3.500A) Processing helix chain 'E' and resid 475 through 488 removed outlier: 3.815A pdb=" N ILE E 479 " --> pdb=" O ASN E 475 " (cutoff:3.500A) Processing helix chain 'E' and resid 510 through 525 removed outlier: 3.764A pdb=" N ARG E 514 " --> pdb=" O SER E 510 " (cutoff:3.500A) Processing helix chain 'E' and resid 531 through 547 removed outlier: 4.253A pdb=" N VAL E 535 " --> pdb=" O VAL E 531 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ILE E 546 " --> pdb=" O LEU E 542 " (cutoff:3.500A) Processing helix chain 'E' and resid 554 through 559 Processing helix chain 'E' and resid 572 through 581 Processing helix chain 'E' and resid 585 through 597 removed outlier: 4.022A pdb=" N SER E 589 " --> pdb=" O ASN E 585 " (cutoff:3.500A) Processing helix chain 'E' and resid 598 through 600 No H-bonds generated for 'chain 'E' and resid 598 through 600' Processing helix chain 'E' and resid 610 through 613 Processing helix chain 'E' and resid 622 through 636 Processing helix chain 'E' and resid 637 through 639 No H-bonds generated for 'chain 'E' and resid 637 through 639' Processing helix chain 'E' and resid 643 through 655 removed outlier: 3.983A pdb=" N LEU E 652 " --> pdb=" O ALA E 648 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N MET E 655 " --> pdb=" O THR E 651 " (cutoff:3.500A) Processing helix chain 'E' and resid 674 through 678 removed outlier: 3.879A pdb=" N PHE E 678 " --> pdb=" O ALA E 675 " (cutoff:3.500A) Processing helix chain 'E' and resid 680 through 684 removed outlier: 3.993A pdb=" N TRP E 684 " --> pdb=" O PRO E 681 " (cutoff:3.500A) Processing helix chain 'E' and resid 685 through 690 Processing helix chain 'E' and resid 691 through 694 Processing helix chain 'E' and resid 701 through 713 removed outlier: 3.616A pdb=" N TRP E 713 " --> pdb=" O ILE E 709 " (cutoff:3.500A) Processing helix chain 'E' and resid 759 through 778 Processing helix chain 'E' and resid 786 through 802 removed outlier: 3.655A pdb=" N LEU E 802 " --> pdb=" O GLY E 798 " (cutoff:3.500A) Processing helix chain 'E' and resid 806 through 814 Processing helix chain 'E' and resid 814 through 823 Processing helix chain 'E' and resid 859 through 864 Processing helix chain 'E' and resid 878 through 888 removed outlier: 3.741A pdb=" N ILE E 882 " --> pdb=" O ASP E 878 " (cutoff:3.500A) Processing helix chain 'E' and resid 896 through 906 Processing helix chain 'E' and resid 907 through 911 removed outlier: 3.528A pdb=" N ALA E 910 " --> pdb=" O PRO E 907 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ASP E 911 " --> pdb=" O MET E 908 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 907 through 911' Processing helix chain 'E' and resid 912 through 936 removed outlier: 3.571A pdb=" N ILE E 923 " --> pdb=" O GLN E 919 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N VAL E 928 " --> pdb=" O THR E 924 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLN E 929 " --> pdb=" O CYS E 925 " (cutoff:3.500A) Processing helix chain 'E' and resid 958 through 978 removed outlier: 3.621A pdb=" N ALA E 962 " --> pdb=" O SER E 958 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ALA E 963 " --> pdb=" O ALA E 959 " (cutoff:3.500A) Processing helix chain 'E' and resid 984 through 989 removed outlier: 3.585A pdb=" N LEU E 988 " --> pdb=" O LEU E 984 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N SER E 989 " --> pdb=" O GLU E 985 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 984 through 989' Processing helix chain 'E' and resid 1018 through 1034 removed outlier: 3.766A pdb=" N HIS E1033 " --> pdb=" O GLU E1029 " (cutoff:3.500A) Processing helix chain 'E' and resid 1034 through 1039 removed outlier: 4.102A pdb=" N PHE E1038 " --> pdb=" O GLU E1034 " (cutoff:3.500A) Processing helix chain 'E' and resid 1112 through 1118 Processing helix chain 'E' and resid 1118 through 1133 removed outlier: 5.593A pdb=" N ALA E1128 " --> pdb=" O GLN E1124 " (cutoff:3.500A) removed outlier: 5.086A pdb=" N TRP E1129 " --> pdb=" O GLN E1125 " (cutoff:3.500A) Processing helix chain 'E' and resid 1159 through 1168 Processing helix chain 'E' and resid 1232 through 1237 Processing helix chain 'H' and resid 26 through 36 removed outlier: 3.671A pdb=" N ALA H 36 " --> pdb=" O SER H 32 " (cutoff:3.500A) Processing helix chain 'H' and resid 61 through 64 removed outlier: 3.798A pdb=" N GLN H 64 " --> pdb=" O ARG H 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 61 through 64' Processing helix chain 'H' and resid 69 through 74 removed outlier: 3.807A pdb=" N TYR H 73 " --> pdb=" O ASP H 69 " (cutoff:3.500A) Processing helix chain 'H' and resid 78 through 101 removed outlier: 3.544A pdb=" N GLU H 96 " --> pdb=" O VAL H 92 " (cutoff:3.500A) Processing helix chain 'H' and resid 112 through 126 Processing helix chain 'H' and resid 129 through 133 removed outlier: 3.657A pdb=" N LEU H 132 " --> pdb=" O PHE H 129 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N LEU H 133 " --> pdb=" O TYR H 130 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 129 through 133' Processing helix chain 'H' and resid 141 through 147 Processing helix chain 'H' and resid 203 through 212 removed outlier: 3.705A pdb=" N LEU H 207 " --> pdb=" O THR H 203 " (cutoff:3.500A) Processing helix chain 'H' and resid 251 through 269 Processing helix chain 'H' and resid 296 through 311 removed outlier: 3.552A pdb=" N ARG H 300 " --> pdb=" O SER H 296 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLY H 311 " --> pdb=" O LEU H 307 " (cutoff:3.500A) Processing helix chain 'H' and resid 323 through 336 Processing helix chain 'H' and resid 360 through 365 Processing helix chain 'H' and resid 406 through 418 Processing helix chain 'H' and resid 449 through 453 Processing helix chain 'H' and resid 457 through 461 removed outlier: 4.424A pdb=" N PHE H 461 " --> pdb=" O ASP H 458 " (cutoff:3.500A) Processing helix chain 'H' and resid 462 through 475 Processing helix chain 'H' and resid 480 through 495 removed outlier: 4.187A pdb=" N VAL H 484 " --> pdb=" O ASP H 480 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLN H 495 " --> pdb=" O LYS H 491 " (cutoff:3.500A) Processing helix chain 'H' and resid 529 through 536 Processing helix chain 'H' and resid 587 through 605 Processing helix chain 'H' and resid 620 through 632 Processing helix chain 'H' and resid 633 through 635 No H-bonds generated for 'chain 'H' and resid 633 through 635' Processing helix chain 'H' and resid 668 through 689 Processing helix chain 'H' and resid 722 through 735 Processing helix chain 'H' and resid 759 through 767 Processing helix chain 'H' and resid 777 through 783 removed outlier: 3.508A pdb=" N GLN H 783 " --> pdb=" O SER H 779 " (cutoff:3.500A) Processing helix chain 'H' and resid 802 through 819 Processing helix chain 'H' and resid 835 through 840 Processing helix chain 'H' and resid 891 through 899 Processing helix chain 'H' and resid 902 through 917 removed outlier: 4.147A pdb=" N ARG H 916 " --> pdb=" O ARG H 912 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N SER H 917 " --> pdb=" O VAL H 913 " (cutoff:3.500A) Processing helix chain 'H' and resid 944 through 946 No H-bonds generated for 'chain 'H' and resid 944 through 946' Processing helix chain 'H' and resid 962 through 974 removed outlier: 3.547A pdb=" N LEU H 966 " --> pdb=" O ASP H 962 " (cutoff:3.500A) Processing helix chain 'H' and resid 990 through 997 removed outlier: 4.367A pdb=" N ALA H 994 " --> pdb=" O TRP H 990 " (cutoff:3.500A) Processing helix chain 'H' and resid 1003 through 1016 Processing helix chain 'H' and resid 1188 through 1194 Processing helix chain 'H' and resid 1214 through 1219 Processing helix chain 'I' and resid 26 through 36 removed outlier: 3.847A pdb=" N ALA I 36 " --> pdb=" O SER I 32 " (cutoff:3.500A) Processing helix chain 'I' and resid 69 through 74 removed outlier: 3.905A pdb=" N TYR I 73 " --> pdb=" O ASP I 69 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLY I 74 " --> pdb=" O THR I 70 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 69 through 74' Processing helix chain 'I' and resid 78 through 101 Processing helix chain 'I' and resid 112 through 126 Processing helix chain 'I' and resid 132 through 136 Processing helix chain 'I' and resid 141 through 147 Processing helix chain 'I' and resid 203 through 214 removed outlier: 3.642A pdb=" N LEU I 207 " --> pdb=" O THR I 203 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N THR I 213 " --> pdb=" O ARG I 209 " (cutoff:3.500A) Processing helix chain 'I' and resid 251 through 269 Processing helix chain 'I' and resid 296 through 310 removed outlier: 3.503A pdb=" N ARG I 300 " --> pdb=" O SER I 296 " (cutoff:3.500A) Processing helix chain 'I' and resid 323 through 336 Processing helix chain 'I' and resid 360 through 365 Processing helix chain 'I' and resid 406 through 418 Processing helix chain 'I' and resid 449 through 453 Processing helix chain 'I' and resid 462 through 475 Processing helix chain 'I' and resid 480 through 495 removed outlier: 4.128A pdb=" N VAL I 484 " --> pdb=" O ASP I 480 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N GLN I 495 " --> pdb=" O LYS I 491 " (cutoff:3.500A) Processing helix chain 'I' and resid 529 through 536 Processing helix chain 'I' and resid 587 through 605 removed outlier: 3.526A pdb=" N SER I 591 " --> pdb=" O ASP I 587 " (cutoff:3.500A) Processing helix chain 'I' and resid 620 through 631 Processing helix chain 'I' and resid 632 through 635 Processing helix chain 'I' and resid 668 through 689 Processing helix chain 'I' and resid 721 through 735 removed outlier: 3.702A pdb=" N VAL I 725 " --> pdb=" O GLN I 721 " (cutoff:3.500A) Processing helix chain 'I' and resid 759 through 767 Processing helix chain 'I' and resid 777 through 783 removed outlier: 3.571A pdb=" N GLN I 783 " --> pdb=" O SER I 779 " (cutoff:3.500A) Processing helix chain 'I' and resid 802 through 819 Processing helix chain 'I' and resid 835 through 840 removed outlier: 3.618A pdb=" N LEU I 839 " --> pdb=" O LYS I 835 " (cutoff:3.500A) Processing helix chain 'I' and resid 891 through 899 Processing helix chain 'I' and resid 902 through 917 removed outlier: 4.328A pdb=" N ARG I 916 " --> pdb=" O ARG I 912 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N SER I 917 " --> pdb=" O VAL I 913 " (cutoff:3.500A) Processing helix chain 'I' and resid 962 through 974 removed outlier: 3.580A pdb=" N LEU I 966 " --> pdb=" O ASP I 962 " (cutoff:3.500A) Processing helix chain 'I' and resid 989 through 997 removed outlier: 3.533A pdb=" N GLU I 997 " --> pdb=" O LEU I 993 " (cutoff:3.500A) Processing helix chain 'I' and resid 1003 through 1016 Processing helix chain 'I' and resid 1188 through 1194 removed outlier: 3.690A pdb=" N ASP I1191 " --> pdb=" O ASP I1188 " (cutoff:3.500A) Processing helix chain 'I' and resid 1214 through 1219 Processing helix chain 'J' and resid 26 through 36 removed outlier: 3.614A pdb=" N ALA J 36 " --> pdb=" O SER J 32 " (cutoff:3.500A) Processing helix chain 'J' and resid 61 through 64 Processing helix chain 'J' and resid 69 through 74 removed outlier: 3.708A pdb=" N TYR J 73 " --> pdb=" O ASP J 69 " (cutoff:3.500A) Processing helix chain 'J' and resid 78 through 101 removed outlier: 3.572A pdb=" N TYR J 95 " --> pdb=" O ARG J 91 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLU J 96 " --> pdb=" O VAL J 92 " (cutoff:3.500A) Processing helix chain 'J' and resid 112 through 125 Processing helix chain 'J' and resid 132 through 136 Processing helix chain 'J' and resid 141 through 147 Processing helix chain 'J' and resid 203 through 214 removed outlier: 4.130A pdb=" N THR J 213 " --> pdb=" O ARG J 209 " (cutoff:3.500A) Processing helix chain 'J' and resid 251 through 270 Processing helix chain 'J' and resid 296 through 311 removed outlier: 3.519A pdb=" N ARG J 300 " --> pdb=" O SER J 296 " (cutoff:3.500A) Processing helix chain 'J' and resid 323 through 335 Processing helix chain 'J' and resid 360 through 365 removed outlier: 3.837A pdb=" N ALA J 364 " --> pdb=" O VAL J 360 " (cutoff:3.500A) Processing helix chain 'J' and resid 406 through 418 Processing helix chain 'J' and resid 449 through 453 removed outlier: 3.628A pdb=" N GLU J 452 " --> pdb=" O LEU J 449 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LEU J 453 " --> pdb=" O SER J 450 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 449 through 453' Processing helix chain 'J' and resid 457 through 461 removed outlier: 4.455A pdb=" N PHE J 461 " --> pdb=" O ASP J 458 " (cutoff:3.500A) Processing helix chain 'J' and resid 462 through 476 Processing helix chain 'J' and resid 480 through 495 removed outlier: 3.672A pdb=" N GLN J 495 " --> pdb=" O LYS J 491 " (cutoff:3.500A) Processing helix chain 'J' and resid 529 through 536 Processing helix chain 'J' and resid 587 through 605 Processing helix chain 'J' and resid 620 through 631 Processing helix chain 'J' and resid 632 through 635 Processing helix chain 'J' and resid 668 through 689 Processing helix chain 'J' and resid 722 through 735 Processing helix chain 'J' and resid 759 through 767 Processing helix chain 'J' and resid 777 through 783 removed outlier: 3.538A pdb=" N GLN J 783 " --> pdb=" O SER J 779 " (cutoff:3.500A) Processing helix chain 'J' and resid 802 through 819 removed outlier: 3.571A pdb=" N VAL J 819 " --> pdb=" O VAL J 815 " (cutoff:3.500A) Processing helix chain 'J' and resid 835 through 840 removed outlier: 3.574A pdb=" N ILE J 840 " --> pdb=" O ILE J 836 " (cutoff:3.500A) Processing helix chain 'J' and resid 891 through 900 Processing helix chain 'J' and resid 902 through 916 Processing helix chain 'J' and resid 944 through 946 No H-bonds generated for 'chain 'J' and resid 944 through 946' Processing helix chain 'J' and resid 962 through 974 removed outlier: 3.814A pdb=" N LEU J 966 " --> pdb=" O ASP J 962 " (cutoff:3.500A) Processing helix chain 'J' and resid 990 through 997 removed outlier: 4.355A pdb=" N ALA J 994 " --> pdb=" O TRP J 990 " (cutoff:3.500A) Processing helix chain 'J' and resid 1003 through 1016 removed outlier: 3.806A pdb=" N TYR J1015 " --> pdb=" O LEU J1011 " (cutoff:3.500A) Processing helix chain 'J' and resid 1081 through 1085 removed outlier: 3.633A pdb=" N LYS J1084 " --> pdb=" O ASP J1081 " (cutoff:3.500A) Processing helix chain 'J' and resid 1188 through 1194 Processing helix chain 'J' and resid 1214 through 1219 removed outlier: 3.643A pdb=" N ASN J1218 " --> pdb=" O LEU J1214 " (cutoff:3.500A) Processing helix chain 'K' and resid 26 through 36 Processing helix chain 'K' and resid 61 through 64 removed outlier: 3.566A pdb=" N GLN K 64 " --> pdb=" O ARG K 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 61 through 64' Processing helix chain 'K' and resid 69 through 74 removed outlier: 4.098A pdb=" N TYR K 73 " --> pdb=" O ASP K 69 " (cutoff:3.500A) Processing helix chain 'K' and resid 78 through 101 Processing helix chain 'K' and resid 112 through 126 Processing helix chain 'K' and resid 128 through 133 removed outlier: 4.586A pdb=" N LEU K 132 " --> pdb=" O ALA K 128 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU K 133 " --> pdb=" O PHE K 129 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 128 through 133' Processing helix chain 'K' and resid 134 through 136 No H-bonds generated for 'chain 'K' and resid 134 through 136' Processing helix chain 'K' and resid 141 through 147 Processing helix chain 'K' and resid 203 through 212 removed outlier: 3.614A pdb=" N LEU K 207 " --> pdb=" O THR K 203 " (cutoff:3.500A) Processing helix chain 'K' and resid 251 through 269 Processing helix chain 'K' and resid 296 through 310 removed outlier: 3.529A pdb=" N ARG K 300 " --> pdb=" O SER K 296 " (cutoff:3.500A) Processing helix chain 'K' and resid 323 through 336 Processing helix chain 'K' and resid 360 through 365 removed outlier: 3.705A pdb=" N ALA K 364 " --> pdb=" O VAL K 360 " (cutoff:3.500A) Processing helix chain 'K' and resid 406 through 418 Processing helix chain 'K' and resid 457 through 461 removed outlier: 4.487A pdb=" N PHE K 461 " --> pdb=" O ASP K 458 " (cutoff:3.500A) Processing helix chain 'K' and resid 462 through 475 Processing helix chain 'K' and resid 480 through 494 removed outlier: 3.824A pdb=" N VAL K 484 " --> pdb=" O ASP K 480 " (cutoff:3.500A) Processing helix chain 'K' and resid 529 through 535 Processing helix chain 'K' and resid 587 through 605 Processing helix chain 'K' and resid 620 through 632 Processing helix chain 'K' and resid 633 through 635 No H-bonds generated for 'chain 'K' and resid 633 through 635' Processing helix chain 'K' and resid 667 through 689 Processing helix chain 'K' and resid 715 through 719 removed outlier: 4.010A pdb=" N MET K 719 " --> pdb=" O PHE K 716 " (cutoff:3.500A) Processing helix chain 'K' and resid 722 through 735 Processing helix chain 'K' and resid 759 through 768 removed outlier: 3.623A pdb=" N ARG K 768 " --> pdb=" O ARG K 764 " (cutoff:3.500A) Processing helix chain 'K' and resid 777 through 783 removed outlier: 4.397A pdb=" N GLN K 783 " --> pdb=" O SER K 779 " (cutoff:3.500A) Processing helix chain 'K' and resid 802 through 819 Processing helix chain 'K' and resid 835 through 840 removed outlier: 3.556A pdb=" N LEU K 839 " --> pdb=" O LYS K 835 " (cutoff:3.500A) Processing helix chain 'K' and resid 891 through 899 Processing helix chain 'K' and resid 902 through 916 removed outlier: 4.141A pdb=" N ARG K 916 " --> pdb=" O ARG K 912 " (cutoff:3.500A) Processing helix chain 'K' and resid 962 through 974 removed outlier: 3.502A pdb=" N LEU K 966 " --> pdb=" O ASP K 962 " (cutoff:3.500A) Processing helix chain 'K' and resid 988 through 990 No H-bonds generated for 'chain 'K' and resid 988 through 990' Processing helix chain 'K' and resid 991 through 996 Processing helix chain 'K' and resid 1003 through 1016 Processing helix chain 'K' and resid 1189 through 1193 Processing helix chain 'K' and resid 1214 through 1219 Processing helix chain 'L' and resid 26 through 35 Processing helix chain 'L' and resid 61 through 64 removed outlier: 3.916A pdb=" N GLN L 64 " --> pdb=" O ARG L 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 61 through 64' Processing helix chain 'L' and resid 69 through 74 removed outlier: 4.025A pdb=" N TYR L 73 " --> pdb=" O ASP L 69 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLY L 74 " --> pdb=" O THR L 70 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 69 through 74' Processing helix chain 'L' and resid 78 through 101 Processing helix chain 'L' and resid 112 through 125 Processing helix chain 'L' and resid 129 through 136 removed outlier: 3.520A pdb=" N LEU L 133 " --> pdb=" O TYR L 130 " (cutoff:3.500A) Proline residue: L 134 - end of helix Processing helix chain 'L' and resid 141 through 147 removed outlier: 3.891A pdb=" N LEU L 146 " --> pdb=" O MET L 142 " (cutoff:3.500A) Processing helix chain 'L' and resid 203 through 212 removed outlier: 3.610A pdb=" N LEU L 207 " --> pdb=" O THR L 203 " (cutoff:3.500A) Processing helix chain 'L' and resid 251 through 270 Processing helix chain 'L' and resid 296 through 310 Processing helix chain 'L' and resid 323 through 335 Processing helix chain 'L' and resid 360 through 365 removed outlier: 3.600A pdb=" N ALA L 364 " --> pdb=" O VAL L 360 " (cutoff:3.500A) Processing helix chain 'L' and resid 407 through 418 Processing helix chain 'L' and resid 462 through 475 Processing helix chain 'L' and resid 480 through 495 removed outlier: 3.554A pdb=" N VAL L 484 " --> pdb=" O ASP L 480 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N GLN L 495 " --> pdb=" O LYS L 491 " (cutoff:3.500A) Processing helix chain 'L' and resid 529 through 535 Processing helix chain 'L' and resid 587 through 605 Processing helix chain 'L' and resid 620 through 631 Processing helix chain 'L' and resid 632 through 635 Processing helix chain 'L' and resid 668 through 690 removed outlier: 4.185A pdb=" N GLN L 690 " --> pdb=" O ALA L 686 " (cutoff:3.500A) Processing helix chain 'L' and resid 720 through 735 Processing helix chain 'L' and resid 759 through 767 Processing helix chain 'L' and resid 777 through 783 removed outlier: 3.690A pdb=" N GLN L 783 " --> pdb=" O SER L 779 " (cutoff:3.500A) Processing helix chain 'L' and resid 802 through 819 Processing helix chain 'L' and resid 835 through 840 removed outlier: 3.552A pdb=" N LEU L 839 " --> pdb=" O LYS L 835 " (cutoff:3.500A) Processing helix chain 'L' and resid 891 through 899 Processing helix chain 'L' and resid 902 through 916 Processing helix chain 'L' and resid 962 through 974 removed outlier: 3.550A pdb=" N LEU L 966 " --> pdb=" O ASP L 962 " (cutoff:3.500A) Processing helix chain 'L' and resid 990 through 997 removed outlier: 4.063A pdb=" N ALA L 994 " --> pdb=" O TRP L 990 " (cutoff:3.500A) Processing helix chain 'L' and resid 1003 through 1014 Processing helix chain 'L' and resid 1188 through 1193 Processing helix chain 'L' and resid 1214 through 1219 removed outlier: 3.675A pdb=" N THR L1219 " --> pdb=" O GLN L1215 " (cutoff:3.500A) Processing helix chain 'R' and resid 4 through 17 Proline residue: R 11 - end of helix removed outlier: 3.643A pdb=" N GLU R 14 " --> pdb=" O GLY R 10 " (cutoff:3.500A) Processing helix chain 'R' and resid 23 through 36 removed outlier: 3.826A pdb=" N PHE R 27 " --> pdb=" O SER R 23 " (cutoff:3.500A) Processing helix chain 'R' and resid 38 through 48 Processing helix chain 'R' and resid 69 through 71 No H-bonds generated for 'chain 'R' and resid 69 through 71' Processing helix chain 'R' and resid 99 through 101 No H-bonds generated for 'chain 'R' and resid 99 through 101' Processing helix chain 'R' and resid 116 through 125 Processing helix chain 'R' and resid 127 through 145 Processing helix chain 'R' and resid 150 through 163 removed outlier: 3.944A pdb=" N PHE R 154 " --> pdb=" O PRO R 150 " (cutoff:3.500A) Processing helix chain 'R' and resid 180 through 183 Processing helix chain 'R' and resid 184 through 199 Processing helix chain 'R' and resid 225 through 244 removed outlier: 3.737A pdb=" N SER R 231 " --> pdb=" O PRO R 227 " (cutoff:3.500A) Processing helix chain 'R' and resid 246 through 263 removed outlier: 3.532A pdb=" N VAL R 250 " --> pdb=" O ASP R 246 " (cutoff:3.500A) Processing helix chain 'R' and resid 265 through 273 Processing helix chain 'R' and resid 276 through 281 Processing helix chain 'R' and resid 327 through 338 removed outlier: 3.901A pdb=" N ALA R 331 " --> pdb=" O ASN R 327 " (cutoff:3.500A) Processing helix chain 'R' and resid 340 through 352 removed outlier: 3.557A pdb=" N LYS R 352 " --> pdb=" O ARG R 348 " (cutoff:3.500A) Processing helix chain 'R' and resid 358 through 371 removed outlier: 3.787A pdb=" N VAL R 362 " --> pdb=" O ASP R 358 " (cutoff:3.500A) Processing helix chain 'R' and resid 380 through 389 removed outlier: 3.510A pdb=" N LEU R 386 " --> pdb=" O THR R 382 " (cutoff:3.500A) Processing helix chain 'R' and resid 400 through 404 removed outlier: 3.581A pdb=" N TRP R 404 " --> pdb=" O GLN R 401 " (cutoff:3.500A) Processing helix chain 'R' and resid 421 through 439 removed outlier: 4.256A pdb=" N LEU R 425 " --> pdb=" O ILE R 421 " (cutoff:3.500A) Processing helix chain 'R' and resid 440 through 443 Processing helix chain 'R' and resid 444 through 454 Processing helix chain 'R' and resid 462 through 472 removed outlier: 3.504A pdb=" N LEU R 466 " --> pdb=" O SER R 462 " (cutoff:3.500A) Processing helix chain 'R' and resid 489 through 497 Processing helix chain 'R' and resid 501 through 506 Processing helix chain 'R' and resid 507 through 511 Processing helix chain 'R' and resid 532 through 538 Processing helix chain 'R' and resid 539 through 553 removed outlier: 3.638A pdb=" N THR R 543 " --> pdb=" O SER R 539 " (cutoff:3.500A) Processing helix chain 'R' and resid 567 through 575 removed outlier: 3.787A pdb=" N GLY R 571 " --> pdb=" O VAL R 567 " (cutoff:3.500A) Processing helix chain 'R' and resid 597 through 610 removed outlier: 3.735A pdb=" N ALA R 604 " --> pdb=" O SER R 600 " (cutoff:3.500A) Processing helix chain 'R' and resid 642 through 658 Processing helix chain 'R' and resid 686 through 705 Processing helix chain 'R' and resid 707 through 711 removed outlier: 3.765A pdb=" N THR R 711 " --> pdb=" O PRO R 708 " (cutoff:3.500A) Processing helix chain 'R' and resid 713 through 721 Processing helix chain 'R' and resid 749 through 765 removed outlier: 3.614A pdb=" N ILE R 753 " --> pdb=" O ASN R 749 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLU R 765 " --> pdb=" O SER R 761 " (cutoff:3.500A) Processing helix chain 'R' and resid 766 through 768 No H-bonds generated for 'chain 'R' and resid 766 through 768' Processing helix chain 'R' and resid 794 through 798 Processing helix chain 'R' and resid 813 through 832 removed outlier: 3.551A pdb=" N ILE R 817 " --> pdb=" O PRO R 813 " (cutoff:3.500A) Processing helix chain 'R' and resid 834 through 849 Processing helix chain 'R' and resid 866 through 873 removed outlier: 3.968A pdb=" N PHE R 870 " --> pdb=" O PRO R 866 " (cutoff:3.500A) Processing helix chain 'R' and resid 895 through 917 Proline residue: R 908 - end of helix removed outlier: 3.756A pdb=" N ARG R 912 " --> pdb=" O PRO R 908 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ASN R 917 " --> pdb=" O TRP R 913 " (cutoff:3.500A) Processing helix chain 'R' and resid 932 through 940 Processing helix chain 'R' and resid 941 through 949 Processing helix chain 'R' and resid 965 through 979 Processing helix chain 'R' and resid 981 through 999 removed outlier: 3.646A pdb=" N LYS R 985 " --> pdb=" O ASN R 981 " (cutoff:3.500A) Processing helix chain 'R' and resid 1008 through 1010 No H-bonds generated for 'chain 'R' and resid 1008 through 1010' Processing helix chain 'R' and resid 1011 through 1023 Processing helix chain 'R' and resid 1027 through 1044 Processing helix chain 'R' and resid 1050 through 1058 removed outlier: 3.581A pdb=" N LEU R1058 " --> pdb=" O GLU R1054 " (cutoff:3.500A) Processing helix chain 'R' and resid 1085 through 1096 Processing helix chain 'R' and resid 1101 through 1108 removed outlier: 3.651A pdb=" N TYR R1105 " --> pdb=" O SER R1101 " (cutoff:3.500A) Processing helix chain 'R' and resid 1120 through 1134 Processing helix chain 'R' and resid 1137 through 1149 removed outlier: 3.950A pdb=" N LEU R1141 " --> pdb=" O ASP R1137 " (cutoff:3.500A) Processing helix chain 'R' and resid 1151 through 1165 removed outlier: 3.969A pdb=" N LEU R1164 " --> pdb=" O GLY R1160 " (cutoff:3.500A) Processing helix chain 'R' and resid 1168 through 1175 removed outlier: 3.635A pdb=" N VAL R1175 " --> pdb=" O GLN R1171 " (cutoff:3.500A) Processing helix chain 'R' and resid 1183 through 1187 removed outlier: 3.739A pdb=" N SER R1186 " --> pdb=" O THR R1183 " (cutoff:3.500A) Processing helix chain 'R' and resid 1188 through 1195 removed outlier: 4.246A pdb=" N MET R1192 " --> pdb=" O ASP R1188 " (cutoff:3.500A) Processing helix chain 'R' and resid 1217 through 1233 removed outlier: 4.000A pdb=" N ILE R1221 " --> pdb=" O TRP R1217 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N MET R1229 " --> pdb=" O LEU R1225 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALA R1233 " --> pdb=" O MET R1229 " (cutoff:3.500A) Processing helix chain 'R' and resid 1248 through 1261 Processing helix chain 'U' and resid 12 through 19 Processing helix chain 'U' and resid 20 through 25 Processing helix chain 'U' and resid 40 through 51 Processing helix chain 'U' and resid 55 through 66 Processing helix chain 'U' and resid 79 through 90 Processing helix chain 'U' and resid 99 through 107 Processing helix chain 'U' and resid 115 through 125 removed outlier: 3.625A pdb=" N ASN U 119 " --> pdb=" O ASP U 115 " (cutoff:3.500A) Processing helix chain 'U' and resid 140 through 151 Processing helix chain 'U' and resid 229 through 242 Processing helix chain 'U' and resid 243 through 246 removed outlier: 3.817A pdb=" N LEU U 246 " --> pdb=" O ALA U 243 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 243 through 246' Processing helix chain 'U' and resid 250 through 260 Processing helix chain 'U' and resid 325 through 332 Processing helix chain 'U' and resid 349 through 357 Processing helix chain 'U' and resid 418 through 428 removed outlier: 3.544A pdb=" N SER U 428 " --> pdb=" O ARG U 424 " (cutoff:3.500A) Processing helix chain 'U' and resid 445 through 449 removed outlier: 3.643A pdb=" N VAL U 448 " --> pdb=" O SER U 445 " (cutoff:3.500A) Processing helix chain 'U' and resid 455 through 462 Processing helix chain 'U' and resid 472 through 481 Processing helix chain 'U' and resid 488 through 506 removed outlier: 3.534A pdb=" N GLN U 497 " --> pdb=" O GLY U 493 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ALA U 498 " --> pdb=" O GLN U 494 " (cutoff:3.500A) Proline residue: U 501 - end of helix Processing helix chain 'U' and resid 507 through 521 Processing helix chain 'U' and resid 530 through 536 removed outlier: 3.595A pdb=" N LEU U 534 " --> pdb=" O ALA U 530 " (cutoff:3.500A) Processing helix chain 'U' and resid 551 through 559 removed outlier: 3.739A pdb=" N ASN U 555 " --> pdb=" O ILE U 551 " (cutoff:3.500A) Processing helix chain 'U' and resid 565 through 580 Processing helix chain 'U' and resid 588 through 607 Proline residue: U 598 - end of helix removed outlier: 3.742A pdb=" N HIS U 601 " --> pdb=" O CYS U 597 " (cutoff:3.500A) Processing helix chain 'U' and resid 610 through 614 Processing helix chain 'U' and resid 648 through 657 removed outlier: 4.308A pdb=" N GLU U 657 " --> pdb=" O GLU U 653 " (cutoff:3.500A) Processing helix chain 'U' and resid 693 through 698 Processing helix chain 'a' and resid 192 through 194 No H-bonds generated for 'chain 'a' and resid 192 through 194' Processing helix chain 'a' and resid 195 through 204 removed outlier: 3.681A pdb=" N HIS a 199 " --> pdb=" O ASP a 195 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N SER a 202 " --> pdb=" O ALA a 198 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N HIS a 203 " --> pdb=" O HIS a 199 " (cutoff:3.500A) Processing helix chain 'a' and resid 350 through 352 No H-bonds generated for 'chain 'a' and resid 350 through 352' Processing helix chain 'a' and resid 353 through 368 removed outlier: 4.023A pdb=" N ASN a 357 " --> pdb=" O MET a 353 " (cutoff:3.500A) Processing helix chain 'a' and resid 399 through 403 removed outlier: 3.809A pdb=" N TYR a 403 " --> pdb=" O GLU a 400 " (cutoff:3.500A) Processing helix chain 'a' and resid 417 through 426 removed outlier: 3.536A pdb=" N SER a 425 " --> pdb=" O ASN a 421 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N CYS a 426 " --> pdb=" O PHE a 422 " (cutoff:3.500A) Processing helix chain 'a' and resid 455 through 471 Processing helix chain 'a' and resid 475 through 487 Processing helix chain 'a' and resid 510 through 526 removed outlier: 3.783A pdb=" N SER a 517 " --> pdb=" O GLU a 513 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLN a 518 " --> pdb=" O ARG a 514 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ILE a 525 " --> pdb=" O ARG a 521 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N GLY a 526 " --> pdb=" O VAL a 522 " (cutoff:3.500A) Processing helix chain 'a' and resid 528 through 547 removed outlier: 3.611A pdb=" N ILE a 532 " --> pdb=" O ASN a 528 " (cutoff:3.500A) Proline residue: a 534 - end of helix Processing helix chain 'a' and resid 553 through 560 removed outlier: 3.711A pdb=" N SER a 557 " --> pdb=" O PRO a 553 " (cutoff:3.500A) Processing helix chain 'a' and resid 572 through 582 removed outlier: 4.195A pdb=" N LEU a 578 " --> pdb=" O ALA a 574 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG a 582 " --> pdb=" O LEU a 578 " (cutoff:3.500A) Processing helix chain 'a' and resid 588 through 597 removed outlier: 3.863A pdb=" N ARG a 592 " --> pdb=" O PHE a 588 " (cutoff:3.500A) Processing helix chain 'a' and resid 598 through 600 No H-bonds generated for 'chain 'a' and resid 598 through 600' Processing helix chain 'a' and resid 610 through 613 Processing helix chain 'a' and resid 622 through 636 Processing helix chain 'a' and resid 637 through 639 No H-bonds generated for 'chain 'a' and resid 637 through 639' Processing helix chain 'a' and resid 644 through 656 removed outlier: 3.966A pdb=" N LEU a 652 " --> pdb=" O ALA a 648 " (cutoff:3.500A) Processing helix chain 'a' and resid 674 through 678 Processing helix chain 'a' and resid 680 through 684 removed outlier: 3.507A pdb=" N TRP a 684 " --> pdb=" O PRO a 681 " (cutoff:3.500A) Processing helix chain 'a' and resid 685 through 690 Processing helix chain 'a' and resid 691 through 694 Processing helix chain 'a' and resid 699 through 713 Processing helix chain 'a' and resid 759 through 778 removed outlier: 4.647A pdb=" N ASN a 778 " --> pdb=" O ASN a 774 " (cutoff:3.500A) Processing helix chain 'a' and resid 789 through 802 Processing helix chain 'a' and resid 806 through 823 removed outlier: 4.460A pdb=" N ALA a 815 " --> pdb=" O LEU a 811 " (cutoff:3.500A) Proline residue: a 816 - end of helix Processing helix chain 'a' and resid 824 through 826 No H-bonds generated for 'chain 'a' and resid 824 through 826' Processing helix chain 'a' and resid 839 through 843 removed outlier: 3.725A pdb=" N VAL a 843 " --> pdb=" O ARG a 840 " (cutoff:3.500A) Processing helix chain 'a' and resid 863 through 868 removed outlier: 3.963A pdb=" N ASN a 868 " --> pdb=" O SER a 865 " (cutoff:3.500A) Processing helix chain 'a' and resid 878 through 888 removed outlier: 3.665A pdb=" N ILE a 882 " --> pdb=" O ASP a 878 " (cutoff:3.500A) Processing helix chain 'a' and resid 896 through 910 removed outlier: 3.912A pdb=" N TYR a 906 " --> pdb=" O ALA a 902 " (cutoff:3.500A) Proline residue: a 907 - end of helix Processing helix chain 'a' and resid 913 through 937 removed outlier: 4.352A pdb=" N GLN a 919 " --> pdb=" O PHE a 915 " (cutoff:3.500A) Processing helix chain 'a' and resid 958 through 978 Processing helix chain 'a' and resid 984 through 989 removed outlier: 3.551A pdb=" N LEU a 988 " --> pdb=" O LEU a 984 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N SER a 989 " --> pdb=" O GLU a 985 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 984 through 989' Processing helix chain 'a' and resid 1018 through 1035 removed outlier: 3.565A pdb=" N HIS a1033 " --> pdb=" O GLU a1029 " (cutoff:3.500A) Processing helix chain 'a' and resid 1036 through 1038 No H-bonds generated for 'chain 'a' and resid 1036 through 1038' Processing helix chain 'a' and resid 1062 through 1066 removed outlier: 3.557A pdb=" N LEU a1065 " --> pdb=" O PRO a1062 " (cutoff:3.500A) Processing helix chain 'a' and resid 1112 through 1118 removed outlier: 3.612A pdb=" N ASN a1118 " --> pdb=" O LEU a1114 " (cutoff:3.500A) Processing helix chain 'a' and resid 1118 through 1132 removed outlier: 3.687A pdb=" N PHE a1122 " --> pdb=" O ASN a1118 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ASN a1123 " --> pdb=" O THR a1119 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLN a1124 " --> pdb=" O ARG a1120 " (cutoff:3.500A) removed outlier: 5.249A pdb=" N ALA a1128 " --> pdb=" O GLN a1124 " (cutoff:3.500A) removed outlier: 4.852A pdb=" N TRP a1129 " --> pdb=" O GLN a1125 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N THR a1132 " --> pdb=" O ALA a1128 " (cutoff:3.500A) Processing helix chain 'a' and resid 1159 through 1170 Processing helix chain 'a' and resid 1229 through 1231 No H-bonds generated for 'chain 'a' and resid 1229 through 1231' Processing helix chain 'a' and resid 1232 through 1237 Processing helix chain 'b' and resid 192 through 194 No H-bonds generated for 'chain 'b' and resid 192 through 194' Processing helix chain 'b' and resid 195 through 204 removed outlier: 3.565A pdb=" N ALA b 201 " --> pdb=" O ASP b 197 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N SER b 202 " --> pdb=" O ALA b 198 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N HIS b 203 " --> pdb=" O HIS b 199 " (cutoff:3.500A) Processing helix chain 'b' and resid 331 through 335 removed outlier: 4.215A pdb=" N LEU b 334 " --> pdb=" O ASN b 331 " (cutoff:3.500A) Processing helix chain 'b' and resid 350 through 352 No H-bonds generated for 'chain 'b' and resid 350 through 352' Processing helix chain 'b' and resid 353 through 368 Processing helix chain 'b' and resid 402 through 407 Processing helix chain 'b' and resid 408 through 411 removed outlier: 3.581A pdb=" N MET b 411 " --> pdb=" O PRO b 408 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 408 through 411' Processing helix chain 'b' and resid 417 through 426 Processing helix chain 'b' and resid 455 through 471 Processing helix chain 'b' and resid 475 through 487 Processing helix chain 'b' and resid 510 through 525 removed outlier: 3.786A pdb=" N ILE b 525 " --> pdb=" O ARG b 521 " (cutoff:3.500A) Processing helix chain 'b' and resid 532 through 547 Processing helix chain 'b' and resid 553 through 561 Processing helix chain 'b' and resid 573 through 582 Processing helix chain 'b' and resid 588 through 597 Processing helix chain 'b' and resid 610 through 613 Processing helix chain 'b' and resid 622 through 636 Processing helix chain 'b' and resid 637 through 639 No H-bonds generated for 'chain 'b' and resid 637 through 639' Processing helix chain 'b' and resid 644 through 656 removed outlier: 3.847A pdb=" N LEU b 652 " --> pdb=" O ALA b 648 " (cutoff:3.500A) Processing helix chain 'b' and resid 674 through 678 Processing helix chain 'b' and resid 680 through 684 Processing helix chain 'b' and resid 685 through 690 Processing helix chain 'b' and resid 691 through 694 Processing helix chain 'b' and resid 699 through 713 Processing helix chain 'b' and resid 723 through 728 removed outlier: 3.518A pdb=" N PHE b 727 " --> pdb=" O THR b 723 " (cutoff:3.500A) Processing helix chain 'b' and resid 759 through 778 removed outlier: 4.460A pdb=" N ASN b 778 " --> pdb=" O ASN b 774 " (cutoff:3.500A) Processing helix chain 'b' and resid 789 through 802 removed outlier: 3.606A pdb=" N GLY b 795 " --> pdb=" O SER b 791 " (cutoff:3.500A) Processing helix chain 'b' and resid 806 through 814 removed outlier: 3.588A pdb=" N GLN b 812 " --> pdb=" O PRO b 808 " (cutoff:3.500A) Processing helix chain 'b' and resid 814 through 823 Processing helix chain 'b' and resid 824 through 826 No H-bonds generated for 'chain 'b' and resid 824 through 826' Processing helix chain 'b' and resid 839 through 843 removed outlier: 3.568A pdb=" N VAL b 843 " --> pdb=" O ARG b 840 " (cutoff:3.500A) Processing helix chain 'b' and resid 863 through 867 Processing helix chain 'b' and resid 878 through 887 Processing helix chain 'b' and resid 896 through 910 removed outlier: 4.018A pdb=" N TYR b 906 " --> pdb=" O ALA b 902 " (cutoff:3.500A) Proline residue: b 907 - end of helix Processing helix chain 'b' and resid 913 through 936 removed outlier: 3.654A pdb=" N VAL b 922 " --> pdb=" O LEU b 918 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ILE b 923 " --> pdb=" O GLN b 919 " (cutoff:3.500A) Processing helix chain 'b' and resid 958 through 978 Processing helix chain 'b' and resid 1018 through 1034 Processing helix chain 'b' and resid 1035 through 1038 Processing helix chain 'b' and resid 1062 through 1066 removed outlier: 3.680A pdb=" N LEU b1065 " --> pdb=" O PRO b1062 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N VAL b1066 " --> pdb=" O PRO b1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 1062 through 1066' Processing helix chain 'b' and resid 1086 through 1090 removed outlier: 4.303A pdb=" N GLY b1089 " --> pdb=" O GLY b1086 " (cutoff:3.500A) Processing helix chain 'b' and resid 1112 through 1118 Processing helix chain 'b' and resid 1120 through 1132 removed outlier: 3.530A pdb=" N ASP b1127 " --> pdb=" O ASN b1123 " (cutoff:3.500A) removed outlier: 5.473A pdb=" N ALA b1128 " --> pdb=" O GLN b1124 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N TRP b1129 " --> pdb=" O GLN b1125 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N THR b1132 " --> pdb=" O ALA b1128 " (cutoff:3.500A) Processing helix chain 'b' and resid 1159 through 1170 removed outlier: 4.010A pdb=" N ALA b1165 " --> pdb=" O ASN b1161 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N TRP b1166 " --> pdb=" O LEU b1162 " (cutoff:3.500A) Processing helix chain 'b' and resid 1229 through 1231 No H-bonds generated for 'chain 'b' and resid 1229 through 1231' Processing helix chain 'b' and resid 1232 through 1237 Processing helix chain 'c' and resid 192 through 201 removed outlier: 3.655A pdb=" N ALA c 201 " --> pdb=" O ASP c 197 " (cutoff:3.500A) Processing helix chain 'c' and resid 350 through 352 No H-bonds generated for 'chain 'c' and resid 350 through 352' Processing helix chain 'c' and resid 353 through 370 Processing helix chain 'c' and resid 401 through 407 removed outlier: 4.537A pdb=" N ILE c 405 " --> pdb=" O LYS c 401 " (cutoff:3.500A) Processing helix chain 'c' and resid 408 through 411 removed outlier: 4.213A pdb=" N MET c 411 " --> pdb=" O PRO c 408 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 408 through 411' Processing helix chain 'c' and resid 417 through 426 Processing helix chain 'c' and resid 455 through 472 Processing helix chain 'c' and resid 475 through 487 Processing helix chain 'c' and resid 510 through 526 removed outlier: 3.694A pdb=" N ARG c 514 " --> pdb=" O SER c 510 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ILE c 525 " --> pdb=" O ARG c 521 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLY c 526 " --> pdb=" O VAL c 522 " (cutoff:3.500A) Processing helix chain 'c' and resid 528 through 547 removed outlier: 3.804A pdb=" N ILE c 532 " --> pdb=" O ASN c 528 " (cutoff:3.500A) Proline residue: c 534 - end of helix Processing helix chain 'c' and resid 553 through 561 removed outlier: 3.757A pdb=" N SER c 557 " --> pdb=" O PRO c 553 " (cutoff:3.500A) Processing helix chain 'c' and resid 572 through 582 Processing helix chain 'c' and resid 588 through 598 removed outlier: 3.809A pdb=" N ARG c 592 " --> pdb=" O PHE c 588 " (cutoff:3.500A) Processing helix chain 'c' and resid 622 through 636 Processing helix chain 'c' and resid 637 through 639 No H-bonds generated for 'chain 'c' and resid 637 through 639' Processing helix chain 'c' and resid 643 through 656 removed outlier: 3.885A pdb=" N LEU c 652 " --> pdb=" O ALA c 648 " (cutoff:3.500A) Processing helix chain 'c' and resid 674 through 678 Processing helix chain 'c' and resid 680 through 684 Processing helix chain 'c' and resid 685 through 690 Processing helix chain 'c' and resid 691 through 694 Processing helix chain 'c' and resid 699 through 713 removed outlier: 3.540A pdb=" N TRP c 713 " --> pdb=" O ILE c 709 " (cutoff:3.500A) Processing helix chain 'c' and resid 759 through 778 removed outlier: 4.424A pdb=" N ASN c 778 " --> pdb=" O ASN c 774 " (cutoff:3.500A) Processing helix chain 'c' and resid 779 through 782 Processing helix chain 'c' and resid 789 through 802 Processing helix chain 'c' and resid 806 through 823 removed outlier: 4.519A pdb=" N ALA c 815 " --> pdb=" O LEU c 811 " (cutoff:3.500A) Proline residue: c 816 - end of helix Processing helix chain 'c' and resid 824 through 826 No H-bonds generated for 'chain 'c' and resid 824 through 826' Processing helix chain 'c' and resid 839 through 842 Processing helix chain 'c' and resid 863 through 868 Processing helix chain 'c' and resid 878 through 888 removed outlier: 3.630A pdb=" N ILE c 882 " --> pdb=" O ASP c 878 " (cutoff:3.500A) Processing helix chain 'c' and resid 896 through 911 removed outlier: 3.672A pdb=" N TYR c 906 " --> pdb=" O ALA c 902 " (cutoff:3.500A) Proline residue: c 907 - end of helix removed outlier: 3.582A pdb=" N ASP c 911 " --> pdb=" O PRO c 907 " (cutoff:3.500A) Processing helix chain 'c' and resid 913 through 939 removed outlier: 3.654A pdb=" N VAL c 922 " --> pdb=" O LEU c 918 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ILE c 923 " --> pdb=" O GLN c 919 " (cutoff:3.500A) Processing helix chain 'c' and resid 958 through 978 Processing helix chain 'c' and resid 1018 through 1034 removed outlier: 3.723A pdb=" N HIS c1033 " --> pdb=" O GLU c1029 " (cutoff:3.500A) Processing helix chain 'c' and resid 1035 through 1038 Processing helix chain 'c' and resid 1112 through 1118 removed outlier: 4.127A pdb=" N ASN c1118 " --> pdb=" O LEU c1114 " (cutoff:3.500A) Processing helix chain 'c' and resid 1118 through 1132 removed outlier: 4.136A pdb=" N GLN c1124 " --> pdb=" O ARG c1120 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N ALA c1128 " --> pdb=" O GLN c1124 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N TRP c1129 " --> pdb=" O GLN c1125 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N THR c1132 " --> pdb=" O ALA c1128 " (cutoff:3.500A) Processing helix chain 'c' and resid 1159 through 1170 Processing helix chain 'c' and resid 1232 through 1236 Processing helix chain 'd' and resid 195 through 204 removed outlier: 3.787A pdb=" N HIS d 199 " --> pdb=" O ASP d 195 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N SER d 202 " --> pdb=" O ALA d 198 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N HIS d 203 " --> pdb=" O HIS d 199 " (cutoff:3.500A) Processing helix chain 'd' and resid 331 through 335 removed outlier: 3.886A pdb=" N LEU d 334 " --> pdb=" O ASN d 331 " (cutoff:3.500A) Processing helix chain 'd' and resid 353 through 368 Processing helix chain 'd' and resid 399 through 407 Processing helix chain 'd' and resid 408 through 411 removed outlier: 3.733A pdb=" N MET d 411 " --> pdb=" O PRO d 408 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 408 through 411' Processing helix chain 'd' and resid 417 through 426 Processing helix chain 'd' and resid 455 through 473 removed outlier: 3.605A pdb=" N VAL d 459 " --> pdb=" O ASP d 455 " (cutoff:3.500A) Processing helix chain 'd' and resid 475 through 487 Processing helix chain 'd' and resid 510 through 526 removed outlier: 4.104A pdb=" N ARG d 514 " --> pdb=" O SER d 510 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ILE d 525 " --> pdb=" O ARG d 521 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N GLY d 526 " --> pdb=" O VAL d 522 " (cutoff:3.500A) Processing helix chain 'd' and resid 528 through 547 removed outlier: 4.092A pdb=" N ILE d 532 " --> pdb=" O ASN d 528 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLN d 533 " --> pdb=" O ALA d 529 " (cutoff:3.500A) Proline residue: d 534 - end of helix Processing helix chain 'd' and resid 553 through 562 removed outlier: 4.325A pdb=" N THR d 562 " --> pdb=" O ASN d 558 " (cutoff:3.500A) Processing helix chain 'd' and resid 572 through 582 removed outlier: 3.537A pdb=" N SER d 576 " --> pdb=" O SER d 572 " (cutoff:3.500A) Processing helix chain 'd' and resid 588 through 598 removed outlier: 4.159A pdb=" N ARG d 592 " --> pdb=" O PHE d 588 " (cutoff:3.500A) Processing helix chain 'd' and resid 622 through 636 Processing helix chain 'd' and resid 637 through 639 No H-bonds generated for 'chain 'd' and resid 637 through 639' Processing helix chain 'd' and resid 643 through 656 removed outlier: 3.626A pdb=" N LEU d 652 " --> pdb=" O ALA d 648 " (cutoff:3.500A) Processing helix chain 'd' and resid 674 through 678 Processing helix chain 'd' and resid 680 through 684 Processing helix chain 'd' and resid 685 through 690 Processing helix chain 'd' and resid 691 through 694 Processing helix chain 'd' and resid 699 through 713 removed outlier: 3.543A pdb=" N TRP d 713 " --> pdb=" O ILE d 709 " (cutoff:3.500A) Processing helix chain 'd' and resid 759 through 778 removed outlier: 4.487A pdb=" N ASN d 778 " --> pdb=" O ASN d 774 " (cutoff:3.500A) Processing helix chain 'd' and resid 789 through 802 Processing helix chain 'd' and resid 806 through 823 removed outlier: 4.585A pdb=" N ALA d 815 " --> pdb=" O LEU d 811 " (cutoff:3.500A) Proline residue: d 816 - end of helix Processing helix chain 'd' and resid 824 through 826 No H-bonds generated for 'chain 'd' and resid 824 through 826' Processing helix chain 'd' and resid 863 through 867 removed outlier: 3.688A pdb=" N THR d 866 " --> pdb=" O SER d 863 " (cutoff:3.500A) Processing helix chain 'd' and resid 878 through 888 removed outlier: 3.696A pdb=" N ILE d 882 " --> pdb=" O ASP d 878 " (cutoff:3.500A) Processing helix chain 'd' and resid 896 through 910 removed outlier: 3.791A pdb=" N TYR d 906 " --> pdb=" O ALA d 902 " (cutoff:3.500A) Proline residue: d 907 - end of helix Processing helix chain 'd' and resid 913 through 939 Processing helix chain 'd' and resid 958 through 978 Processing helix chain 'd' and resid 984 through 989 removed outlier: 3.635A pdb=" N LEU d 988 " --> pdb=" O LEU d 984 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N SER d 989 " --> pdb=" O GLU d 985 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 984 through 989' Processing helix chain 'd' and resid 1019 through 1032 Processing helix chain 'd' and resid 1062 through 1066 Processing helix chain 'd' and resid 1112 through 1119 Processing helix chain 'd' and resid 1121 through 1133 removed outlier: 4.273A pdb=" N ALA d1128 " --> pdb=" O GLN d1124 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LYS d1131 " --> pdb=" O ASP d1127 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N THR d1132 " --> pdb=" O ALA d1128 " (cutoff:3.500A) Processing helix chain 'd' and resid 1159 through 1169 removed outlier: 3.653A pdb=" N ALA d1165 " --> pdb=" O ASN d1161 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLU d1169 " --> pdb=" O ALA d1165 " (cutoff:3.500A) Processing helix chain 'd' and resid 1232 through 1237 Processing helix chain 'e' and resid 192 through 204 removed outlier: 3.799A pdb=" N SER e 202 " --> pdb=" O ALA e 198 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N HIS e 203 " --> pdb=" O HIS e 199 " (cutoff:3.500A) Processing helix chain 'e' and resid 350 through 352 No H-bonds generated for 'chain 'e' and resid 350 through 352' Processing helix chain 'e' and resid 353 through 368 Processing helix chain 'e' and resid 398 through 401 removed outlier: 3.591A pdb=" N LYS e 401 " --> pdb=" O ASP e 398 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 398 through 401' Processing helix chain 'e' and resid 402 through 407 Processing helix chain 'e' and resid 408 through 411 removed outlier: 3.627A pdb=" N MET e 411 " --> pdb=" O PRO e 408 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 408 through 411' Processing helix chain 'e' and resid 417 through 426 removed outlier: 3.758A pdb=" N ALA e 424 " --> pdb=" O CYS e 420 " (cutoff:3.500A) Processing helix chain 'e' and resid 455 through 471 Processing helix chain 'e' and resid 475 through 487 Processing helix chain 'e' and resid 510 through 526 removed outlier: 3.741A pdb=" N ILE e 525 " --> pdb=" O ARG e 521 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N GLY e 526 " --> pdb=" O VAL e 522 " (cutoff:3.500A) Processing helix chain 'e' and resid 532 through 547 Processing helix chain 'e' and resid 553 through 561 removed outlier: 3.936A pdb=" N SER e 557 " --> pdb=" O PRO e 553 " (cutoff:3.500A) Processing helix chain 'e' and resid 572 through 582 removed outlier: 3.676A pdb=" N ILE e 577 " --> pdb=" O PRO e 573 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LEU e 578 " --> pdb=" O ALA e 574 " (cutoff:3.500A) Processing helix chain 'e' and resid 588 through 597 removed outlier: 3.712A pdb=" N ALA e 594 " --> pdb=" O SER e 590 " (cutoff:3.500A) Processing helix chain 'e' and resid 598 through 600 No H-bonds generated for 'chain 'e' and resid 598 through 600' Processing helix chain 'e' and resid 614 through 618 removed outlier: 3.587A pdb=" N GLY e 617 " --> pdb=" O PRO e 614 " (cutoff:3.500A) Processing helix chain 'e' and resid 625 through 636 removed outlier: 3.701A pdb=" N ILE e 631 " --> pdb=" O TRP e 627 " (cutoff:3.500A) Processing helix chain 'e' and resid 637 through 639 No H-bonds generated for 'chain 'e' and resid 637 through 639' Processing helix chain 'e' and resid 643 through 656 removed outlier: 3.613A pdb=" N LEU e 652 " --> pdb=" O ALA e 648 " (cutoff:3.500A) Processing helix chain 'e' and resid 674 through 678 Processing helix chain 'e' and resid 680 through 684 Processing helix chain 'e' and resid 685 through 690 Processing helix chain 'e' and resid 691 through 694 Processing helix chain 'e' and resid 699 through 713 Processing helix chain 'e' and resid 759 through 778 removed outlier: 4.193A pdb=" N ASN e 778 " --> pdb=" O ASN e 774 " (cutoff:3.500A) Processing helix chain 'e' and resid 789 through 802 Processing helix chain 'e' and resid 806 through 823 removed outlier: 4.529A pdb=" N ALA e 815 " --> pdb=" O LEU e 811 " (cutoff:3.500A) Proline residue: e 816 - end of helix Processing helix chain 'e' and resid 824 through 826 No H-bonds generated for 'chain 'e' and resid 824 through 826' Processing helix chain 'e' and resid 863 through 867 removed outlier: 3.716A pdb=" N THR e 867 " --> pdb=" O LEU e 864 " (cutoff:3.500A) Processing helix chain 'e' and resid 878 through 888 Processing helix chain 'e' and resid 896 through 911 removed outlier: 4.016A pdb=" N ALA e 902 " --> pdb=" O ASN e 898 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N TYR e 906 " --> pdb=" O ALA e 902 " (cutoff:3.500A) Proline residue: e 907 - end of helix Processing helix chain 'e' and resid 913 through 936 removed outlier: 4.091A pdb=" N GLN e 919 " --> pdb=" O PHE e 915 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N ARG e 920 " --> pdb=" O SER e 916 " (cutoff:3.500A) Processing helix chain 'e' and resid 958 through 978 Processing helix chain 'e' and resid 984 through 989 removed outlier: 3.865A pdb=" N SER e 989 " --> pdb=" O PRO e 986 " (cutoff:3.500A) Processing helix chain 'e' and resid 1018 through 1035 Processing helix chain 'e' and resid 1036 through 1038 No H-bonds generated for 'chain 'e' and resid 1036 through 1038' Processing helix chain 'e' and resid 1062 through 1066 removed outlier: 3.648A pdb=" N VAL e1066 " --> pdb=" O PRO e1063 " (cutoff:3.500A) Processing helix chain 'e' and resid 1112 through 1118 Processing helix chain 'e' and resid 1118 through 1133 removed outlier: 3.999A pdb=" N ASN e1123 " --> pdb=" O THR e1119 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N GLN e1124 " --> pdb=" O ARG e1120 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLN e1125 " --> pdb=" O TYR e1121 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N ALA e1128 " --> pdb=" O GLN e1124 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N TRP e1129 " --> pdb=" O GLN e1125 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N THR e1132 " --> pdb=" O ALA e1128 " (cutoff:3.500A) Processing helix chain 'e' and resid 1159 through 1169 Processing helix chain 'e' and resid 1232 through 1237 Processing sheet with id=AA1, first strand: chain '4' and resid 120 through 121 removed outlier: 3.633A pdb=" N THR 4 121 " --> pdb=" O ALA d 876 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 258 through 259 Processing sheet with id=AA3, first strand: chain 'A' and resid 266 through 272 removed outlier: 6.856A pdb=" N VAL A 301 " --> pdb=" O ILE A 271 " (cutoff:3.500A) removed outlier: 6.186A pdb=" N ILE A 304 " --> pdb=" O LEU A1209 " (cutoff:3.500A) removed outlier: 6.080A pdb=" N LEU A1209 " --> pdb=" O ILE A 304 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 378 through 380 Processing sheet with id=AA5, first strand: chain 'A' and resid 432 through 436 removed outlier: 5.539A pdb=" N ARG A 433 " --> pdb=" O PHE A 451 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N PHE A 451 " --> pdb=" O ARG A 433 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ASP A 435 " --> pdb=" O ASP A 449 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLU A 452 " --> pdb=" O ASN A1255 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ASN A1255 " --> pdb=" O GLU A 452 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 604 through 608 Processing sheet with id=AA7, first strand: chain 'A' and resid 717 through 718 Processing sheet with id=AA8, first strand: chain 'A' and resid 869 through 870 removed outlier: 3.761A pdb=" N MET A 846 " --> pdb=" O GLN A1002 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N ALA A 998 " --> pdb=" O THR A 850 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N GLN A 852 " --> pdb=" O GLN A 996 " (cutoff:3.500A) removed outlier: 5.405A pdb=" N GLN A 996 " --> pdb=" O GLN A 852 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 1075 through 1076 removed outlier: 5.892A pdb=" N GLY A1106 " --> pdb=" O ARG A1136 " (cutoff:3.500A) removed outlier: 7.786A pdb=" N ARG A1138 " --> pdb=" O GLY A1106 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N TRP A1108 " --> pdb=" O ARG A1138 " (cutoff:3.500A) removed outlier: 7.647A pdb=" N GLU A1140 " --> pdb=" O TRP A1108 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N PHE A1110 " --> pdb=" O GLU A1140 " (cutoff:3.500A) removed outlier: 8.689A pdb=" N GLY A1142 " --> pdb=" O PHE A1110 " (cutoff:3.500A) removed outlier: 7.946A pdb=" N LEU A1135 " --> pdb=" O ARG A1049 " (cutoff:3.500A) removed outlier: 4.961A pdb=" N ARG A1049 " --> pdb=" O LEU A1135 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ILE A1045 " --> pdb=" O ILE A1139 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N MET A1141 " --> pdb=" O GLY A1043 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N GLY A1043 " --> pdb=" O MET A1141 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N ALA A1143 " --> pdb=" O ALA A1041 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N ALA A1041 " --> pdb=" O ALA A1143 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N TYR A1198 " --> pdb=" O GLY A1048 " (cutoff:3.500A) removed outlier: 6.846A pdb=" N VAL A1050 " --> pdb=" O VAL A1196 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N VAL A1196 " --> pdb=" O VAL A1050 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N ALA A1157 " --> pdb=" O VAL A1196 " (cutoff:3.500A) removed outlier: 8.519A pdb=" N TYR A1198 " --> pdb=" O ALA A1157 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 1075 through 1076 removed outlier: 5.892A pdb=" N GLY A1106 " --> pdb=" O ARG A1136 " (cutoff:3.500A) removed outlier: 7.786A pdb=" N ARG A1138 " --> pdb=" O GLY A1106 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N TRP A1108 " --> pdb=" O ARG A1138 " (cutoff:3.500A) removed outlier: 7.647A pdb=" N GLU A1140 " --> pdb=" O TRP A1108 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N PHE A1110 " --> pdb=" O GLU A1140 " (cutoff:3.500A) removed outlier: 8.689A pdb=" N GLY A1142 " --> pdb=" O PHE A1110 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 1083 through 1084 Processing sheet with id=AB3, first strand: chain 'B' and resid 258 through 259 Processing sheet with id=AB4, first strand: chain 'B' and resid 266 through 273 removed outlier: 6.873A pdb=" N VAL B 301 " --> pdb=" O ILE B 271 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N ALA B 299 " --> pdb=" O PRO B 273 " (cutoff:3.500A) removed outlier: 6.960A pdb=" N ALA B 300 " --> pdb=" O THR B1212 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N THR B1212 " --> pdb=" O ALA B 300 " (cutoff:3.500A) removed outlier: 7.021A pdb=" N SER B 302 " --> pdb=" O PHE B1210 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 348 through 349 Processing sheet with id=AB6, first strand: chain 'B' and resid 432 through 436 removed outlier: 6.900A pdb=" N ASP B 449 " --> pdb=" O PHE B 434 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N ARG B 436 " --> pdb=" O TRP B 447 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N TRP B 447 " --> pdb=" O ARG B 436 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU B 452 " --> pdb=" O ASN B1255 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ASN B1255 " --> pdb=" O GLU B 452 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 493 through 494 removed outlier: 3.626A pdb=" N MET B1272 " --> pdb=" O THR B 494 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 604 through 608 Processing sheet with id=AB9, first strand: chain 'B' and resid 717 through 720 Processing sheet with id=AC1, first strand: chain 'B' and resid 868 through 870 removed outlier: 3.817A pdb=" N MET B 846 " --> pdb=" O GLN B1002 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N ALA B 998 " --> pdb=" O THR B 850 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 1040 through 1043 removed outlier: 3.816A pdb=" N GLY B1043 " --> pdb=" O GLY B1142 " (cutoff:3.500A) removed outlier: 8.952A pdb=" N VAL B1178 " --> pdb=" O ALA B1143 " (cutoff:3.500A) removed outlier: 7.975A pdb=" N PHE B1180 " --> pdb=" O PRO B1145 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N MET B1147 " --> pdb=" O PHE B1180 " (cutoff:3.500A) removed outlier: 7.451A pdb=" N VAL B1182 " --> pdb=" O MET B1147 " (cutoff:3.500A) removed outlier: 5.765A pdb=" N HIS B1149 " --> pdb=" O VAL B1182 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 1045 through 1046 Processing sheet with id=AC4, first strand: chain 'B' and resid 1050 through 1052 removed outlier: 3.845A pdb=" N SER B1052 " --> pdb=" O ALA B1195 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 1075 through 1076 removed outlier: 5.821A pdb=" N GLY B1106 " --> pdb=" O ARG B1136 " (cutoff:3.500A) removed outlier: 7.592A pdb=" N ARG B1138 " --> pdb=" O GLY B1106 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N TRP B1108 " --> pdb=" O ARG B1138 " (cutoff:3.500A) removed outlier: 7.312A pdb=" N GLU B1140 " --> pdb=" O TRP B1108 " (cutoff:3.500A) removed outlier: 7.069A pdb=" N PHE B1110 " --> pdb=" O GLU B1140 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 1083 through 1084 Processing sheet with id=AC7, first strand: chain 'C' and resid 181 through 182 Processing sheet with id=AC8, first strand: chain 'C' and resid 258 through 259 Processing sheet with id=AC9, first strand: chain 'C' and resid 266 through 270 removed outlier: 6.578A pdb=" N SER C 302 " --> pdb=" O PHE C1210 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'C' and resid 348 through 349 Processing sheet with id=AD2, first strand: chain 'C' and resid 378 through 380 Processing sheet with id=AD3, first strand: chain 'C' and resid 432 through 436 removed outlier: 6.769A pdb=" N ASP C 449 " --> pdb=" O PHE C 434 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N ARG C 436 " --> pdb=" O TRP C 447 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N TRP C 447 " --> pdb=" O ARG C 436 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N GLU C 452 " --> pdb=" O ASN C1255 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN C1255 " --> pdb=" O GLU C 452 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'C' and resid 493 through 494 removed outlier: 3.626A pdb=" N MET C1272 " --> pdb=" O THR C 494 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'C' and resid 604 through 608 Processing sheet with id=AD6, first strand: chain 'C' and resid 869 through 870 removed outlier: 3.788A pdb=" N MET C 846 " --> pdb=" O GLN C1002 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N ALA C 998 " --> pdb=" O THR C 850 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N GLN C 852 " --> pdb=" O GLN C 996 " (cutoff:3.500A) removed outlier: 5.716A pdb=" N GLN C 996 " --> pdb=" O GLN C 852 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'C' and resid 1075 through 1076 removed outlier: 8.073A pdb=" N ARG C1136 " --> pdb=" O ARG C1049 " (cutoff:3.500A) removed outlier: 8.931A pdb=" N ARG C1049 " --> pdb=" O ARG C1136 " (cutoff:3.500A) removed outlier: 5.711A pdb=" N ARG C1138 " --> pdb=" O ILE C1047 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N ILE C1047 " --> pdb=" O ARG C1138 " (cutoff:3.500A) removed outlier: 5.262A pdb=" N GLU C1140 " --> pdb=" O ILE C1045 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N ILE C1045 " --> pdb=" O GLU C1140 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N TYR C1198 " --> pdb=" O GLY C1048 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N VAL C1050 " --> pdb=" O VAL C1196 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N VAL C1196 " --> pdb=" O VAL C1050 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA C1157 " --> pdb=" O VAL C1196 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N TYR C1198 " --> pdb=" O ALA C1157 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 1075 through 1076 removed outlier: 8.775A pdb=" N VAL C1178 " --> pdb=" O ALA C1143 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 1083 through 1084 Processing sheet with id=AE1, first strand: chain 'C' and resid 1150 through 1151 Processing sheet with id=AE2, first strand: chain 'D' and resid 258 through 259 Processing sheet with id=AE3, first strand: chain 'D' and resid 266 through 272 removed outlier: 6.928A pdb=" N VAL D 301 " --> pdb=" O ILE D 271 " (cutoff:3.500A) removed outlier: 6.075A pdb=" N ILE D 304 " --> pdb=" O LEU D1209 " (cutoff:3.500A) removed outlier: 6.164A pdb=" N LEU D1209 " --> pdb=" O ILE D 304 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'D' and resid 378 through 380 Processing sheet with id=AE5, first strand: chain 'D' and resid 432 through 436 removed outlier: 5.466A pdb=" N ARG D 433 " --> pdb=" O PHE D 451 " (cutoff:3.500A) removed outlier: 6.418A pdb=" N PHE D 451 " --> pdb=" O ARG D 433 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASP D 435 " --> pdb=" O ASP D 449 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLU D 452 " --> pdb=" O ASN D1255 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASN D1255 " --> pdb=" O GLU D 452 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'D' and resid 493 through 494 removed outlier: 3.573A pdb=" N THR D 494 " --> pdb=" O MET D1272 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N MET D1272 " --> pdb=" O THR D 494 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE6 Processing sheet with id=AE7, first strand: chain 'D' and resid 604 through 608 Processing sheet with id=AE8, first strand: chain 'D' and resid 717 through 720 removed outlier: 3.550A pdb=" N LEU D 741 " --> pdb=" O SER D 717 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'D' and resid 844 through 852 removed outlier: 3.836A pdb=" N MET D 846 " --> pdb=" O GLN D1002 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ALA D 998 " --> pdb=" O THR D 850 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLN D 852 " --> pdb=" O GLN D 996 " (cutoff:3.500A) removed outlier: 5.731A pdb=" N GLN D 996 " --> pdb=" O GLN D 852 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'D' and resid 1040 through 1042 removed outlier: 8.419A pdb=" N VAL D1178 " --> pdb=" O ALA D1143 " (cutoff:3.500A) removed outlier: 7.654A pdb=" N PHE D1180 " --> pdb=" O PRO D1145 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N MET D1147 " --> pdb=" O PHE D1180 " (cutoff:3.500A) removed outlier: 7.271A pdb=" N VAL D1182 " --> pdb=" O MET D1147 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N HIS D1149 " --> pdb=" O VAL D1182 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'D' and resid 1045 through 1052 removed outlier: 5.067A pdb=" N ILE D1046 " --> pdb=" O SER D1201 " (cutoff:3.500A) removed outlier: 5.544A pdb=" N SER D1201 " --> pdb=" O ILE D1046 " (cutoff:3.500A) removed outlier: 7.208A pdb=" N GLY D1048 " --> pdb=" O ILE D1199 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N ILE D1199 " --> pdb=" O GLY D1048 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N SER D1052 " --> pdb=" O ALA D1195 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N ALA D1157 " --> pdb=" O VAL D1196 " (cutoff:3.500A) removed outlier: 8.152A pdb=" N TYR D1198 " --> pdb=" O ALA D1157 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'D' and resid 1074 through 1076 removed outlier: 6.185A pdb=" N GLY D1106 " --> pdb=" O ARG D1136 " (cutoff:3.500A) removed outlier: 7.602A pdb=" N ARG D1138 " --> pdb=" O GLY D1106 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N TRP D1108 " --> pdb=" O ARG D1138 " (cutoff:3.500A) removed outlier: 7.560A pdb=" N GLU D1140 " --> pdb=" O TRP D1108 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N PHE D1110 " --> pdb=" O GLU D1140 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'D' and resid 1083 through 1084 Processing sheet with id=AF5, first strand: chain 'E' and resid 258 through 259 Processing sheet with id=AF6, first strand: chain 'E' and resid 266 through 273 removed outlier: 6.618A pdb=" N VAL E 301 " --> pdb=" O ILE E 271 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N ALA E 299 " --> pdb=" O PRO E 273 " (cutoff:3.500A) removed outlier: 6.943A pdb=" N ALA E 300 " --> pdb=" O THR E1212 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N THR E1212 " --> pdb=" O ALA E 300 " (cutoff:3.500A) removed outlier: 6.920A pdb=" N SER E 302 " --> pdb=" O PHE E1210 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'E' and resid 378 through 380 Processing sheet with id=AF8, first strand: chain 'E' and resid 432 through 436 removed outlier: 5.677A pdb=" N ARG E 433 " --> pdb=" O PHE E 451 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N PHE E 451 " --> pdb=" O ARG E 433 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ASP E 435 " --> pdb=" O ASP E 449 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLU E 452 " --> pdb=" O ASN E1255 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ASN E1255 " --> pdb=" O GLU E 452 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'E' and resid 604 through 608 removed outlier: 6.153A pdb=" N THR E 605 " --> pdb=" O LEU E 875 " (cutoff:3.500A) removed outlier: 7.428A pdb=" N LEU E 877 " --> pdb=" O THR E 605 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N VAL E 607 " --> pdb=" O LEU E 877 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF9 Processing sheet with id=AG1, first strand: chain 'E' and resid 717 through 718 Processing sheet with id=AG2, first strand: chain 'E' and resid 869 through 870 removed outlier: 4.958A pdb=" N MET E 846 " --> pdb=" O GLN E1002 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLN E1002 " --> pdb=" O MET E 846 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ALA E 998 " --> pdb=" O THR E 850 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'E' and resid 1074 through 1076 removed outlier: 3.554A pdb=" N ILE E1045 " --> pdb=" O ILE E1139 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N MET E1141 " --> pdb=" O GLY E1043 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N GLY E1043 " --> pdb=" O MET E1141 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N ALA E1143 " --> pdb=" O ALA E1041 " (cutoff:3.500A) removed outlier: 6.358A pdb=" N ALA E1041 " --> pdb=" O ALA E1143 " (cutoff:3.500A) removed outlier: 7.417A pdb=" N GLY E1048 " --> pdb=" O ILE E1199 " (cutoff:3.500A) removed outlier: 4.943A pdb=" N ILE E1199 " --> pdb=" O GLY E1048 " (cutoff:3.500A) removed outlier: 6.498A pdb=" N ALA E1157 " --> pdb=" O VAL E1196 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N TYR E1198 " --> pdb=" O ALA E1157 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'E' and resid 1083 through 1084 Processing sheet with id=AG5, first strand: chain 'E' and resid 1146 through 1151 removed outlier: 3.504A pdb=" N TYR E1151 " --> pdb=" O VAL E1182 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'H' and resid 9 through 10 removed outlier: 4.620A pdb=" N GLN H 313 " --> pdb=" O ALA H 10 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'H' and resid 43 through 47 removed outlier: 3.648A pdb=" N ALA H 56 " --> pdb=" O LEU H 46 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'H' and resid 157 through 160 removed outlier: 3.605A pdb=" N VAL H 163 " --> pdb=" O HIS H 160 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N VAL H 220 " --> pdb=" O ARG H 286 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'H' and resid 240 through 241 Processing sheet with id=AH1, first strand: chain 'H' and resid 351 through 354 removed outlier: 6.210A pdb=" N VAL H 351 " --> pdb=" O VAL H 370 " (cutoff:3.500A) removed outlier: 7.151A pdb=" N ARG H 372 " --> pdb=" O VAL H 351 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N ILE H 353 " --> pdb=" O ARG H 372 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH1 Processing sheet with id=AH2, first strand: chain 'H' and resid 394 through 395 removed outlier: 3.595A pdb=" N VAL H 394 " --> pdb=" O ILE H 741 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'H' and resid 400 through 405 removed outlier: 5.806A pdb=" N ASP H 403 " --> pdb=" O LEU H 774 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'H' and resid 430 through 431 Processing sheet with id=AH5, first strand: chain 'H' and resid 435 through 440 removed outlier: 6.073A pdb=" N GLN H 572 " --> pdb=" O SER H 611 " (cutoff:3.500A) removed outlier: 8.217A pdb=" N VAL H 613 " --> pdb=" O GLN H 572 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N VAL H 574 " --> pdb=" O VAL H 613 " (cutoff:3.500A) removed outlier: 8.125A pdb=" N LYS H 615 " --> pdb=" O VAL H 574 " (cutoff:3.500A) removed outlier: 7.938A pdb=" N SER H 576 " --> pdb=" O LYS H 615 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N VAL H 512 " --> pdb=" O ARG H 548 " (cutoff:3.500A) removed outlier: 8.340A pdb=" N PHE H 550 " --> pdb=" O VAL H 512 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N TYR H 514 " --> pdb=" O PHE H 550 " (cutoff:3.500A) removed outlier: 8.832A pdb=" N ALA H 558 " --> pdb=" O VAL H 547 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N GLN H 549 " --> pdb=" O ALA H 558 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'H' and resid 447 through 448 removed outlier: 3.858A pdb=" N TRP H 666 " --> pdb=" O VAL H 448 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'H' and resid 865 through 869 removed outlier: 6.821A pdb=" N VAL H 825 " --> pdb=" O THR H 847 " (cutoff:3.500A) removed outlier: 8.217A pdb=" N VAL H 849 " --> pdb=" O VAL H 825 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N ASP H 827 " --> pdb=" O VAL H 849 " (cutoff:3.500A) removed outlier: 5.983A pdb=" N VAL H 886 " --> pdb=" O LEU H 923 " (cutoff:3.500A) removed outlier: 7.644A pdb=" N GLN H 925 " --> pdb=" O VAL H 886 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N CYS H 888 " --> pdb=" O GLN H 925 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'H' and resid 941 through 943 removed outlier: 3.610A pdb=" N ARG H 948 " --> pdb=" O ASP H 943 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'H' and resid 1029 through 1030 removed outlier: 3.622A pdb=" N ILE H1044 " --> pdb=" O TRP H1087 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N TRP H1087 " --> pdb=" O ILE H1044 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N GLN H1075 " --> pdb=" O VAL H1092 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'H' and resid 1061 through 1064 removed outlier: 7.049A pdb=" N CYS H1055 " --> pdb=" O ALA H1062 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N SER H1064 " --> pdb=" O PHE H1053 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N PHE H1053 " --> pdb=" O SER H1064 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N VAL H1052 " --> pdb=" O LEU H1104 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N MET H1101 " --> pdb=" O GLY H1115 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N GLY H1115 " --> pdb=" O MET H1101 " (cutoff:3.500A) removed outlier: 6.167A pdb=" N ALA H1103 " --> pdb=" O SER H1113 " (cutoff:3.500A) removed outlier: 5.187A pdb=" N SER H1113 " --> pdb=" O ALA H1103 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'H' and resid 1128 through 1129 removed outlier: 3.584A pdb=" N ASP H1144 " --> pdb=" O ALA H1129 " (cutoff:3.500A) removed outlier: 5.926A pdb=" N THR H1141 " --> pdb=" O ASN H1184 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ASN H1184 " --> pdb=" O THR H1141 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N ILE H1145 " --> pdb=" O THR H1180 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N THR H1180 " --> pdb=" O ILE H1145 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'H' and resid 1162 through 1165 Processing sheet with id=AI4, first strand: chain 'H' and resid 1228 through 1230 removed outlier: 3.583A pdb=" N LEU H1228 " --> pdb=" O VAL H1279 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'H' and resid 1245 through 1249 removed outlier: 7.424A pdb=" N VAL H1240 " --> pdb=" O ILE H1247 " (cutoff:3.500A) removed outlier: 5.302A pdb=" N ILE H1249 " --> pdb=" O TRP H1238 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N TRP H1238 " --> pdb=" O ILE H1249 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'I' and resid 43 through 47 removed outlier: 3.629A pdb=" N ALA I 56 " --> pdb=" O LEU I 46 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'I' and resid 157 through 160 removed outlier: 3.507A pdb=" N VAL I 163 " --> pdb=" O HIS I 160 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N VAL I 220 " --> pdb=" O ARG I 286 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'I' and resid 240 through 241 Processing sheet with id=AI9, first strand: chain 'I' and resid 351 through 354 Processing sheet with id=AJ1, first strand: chain 'I' and resid 706 through 712 removed outlier: 7.415A pdb=" N GLN I 395 " --> pdb=" O ILE J 559 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'I' and resid 400 through 405 removed outlier: 5.529A pdb=" N ASP I 403 " --> pdb=" O LEU I 774 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'I' and resid 430 through 431 Processing sheet with id=AJ4, first strand: chain 'I' and resid 436 through 440 removed outlier: 6.727A pdb=" N TYR I 571 " --> pdb=" O ALA I 607 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N GLY I 609 " --> pdb=" O TYR I 571 " (cutoff:3.500A) removed outlier: 7.353A pdb=" N PHE I 573 " --> pdb=" O GLY I 609 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N SER I 611 " --> pdb=" O PHE I 573 " (cutoff:3.500A) removed outlier: 5.915A pdb=" N TYR I 575 " --> pdb=" O SER I 611 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N VAL I 613 " --> pdb=" O TYR I 575 " (cutoff:3.500A) removed outlier: 7.634A pdb=" N SER I 511 " --> pdb=" O TYR I 571 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'I' and resid 447 through 448 removed outlier: 3.952A pdb=" N TRP I 666 " --> pdb=" O VAL I 448 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'I' and resid 865 through 868 removed outlier: 3.692A pdb=" N THR I 866 " --> pdb=" O VAL I 846 " (cutoff:3.500A) removed outlier: 6.197A pdb=" N VAL I 886 " --> pdb=" O LEU I 923 " (cutoff:3.500A) removed outlier: 7.669A pdb=" N GLN I 925 " --> pdb=" O VAL I 886 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N CYS I 888 " --> pdb=" O GLN I 925 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'I' and resid 941 through 943 Processing sheet with id=AJ8, first strand: chain 'I' and resid 1029 through 1030 removed outlier: 3.735A pdb=" N SER I1088 " --> pdb=" O GLN I1079 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLN I1079 " --> pdb=" O SER I1088 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL I1092 " --> pdb=" O GLN I1075 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N GLN I1075 " --> pdb=" O VAL I1092 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'I' and resid 1061 through 1064 removed outlier: 7.137A pdb=" N CYS I1055 " --> pdb=" O ALA I1062 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N SER I1064 " --> pdb=" O PHE I1053 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N PHE I1053 " --> pdb=" O SER I1064 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL I1052 " --> pdb=" O LEU I1104 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'I' and resid 1061 through 1064 removed outlier: 7.137A pdb=" N CYS I1055 " --> pdb=" O ALA I1062 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N SER I1064 " --> pdb=" O PHE I1053 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N PHE I1053 " --> pdb=" O SER I1064 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL I1052 " --> pdb=" O LEU I1104 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'I' and resid 1128 through 1129 removed outlier: 4.171A pdb=" N ASP I1144 " --> pdb=" O ALA I1129 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'I' and resid 1162 through 1165 Processing sheet with id=AK4, first strand: chain 'I' and resid 1228 through 1231 removed outlier: 3.779A pdb=" N LEU I1228 " --> pdb=" O VAL I1279 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'I' and resid 1245 through 1249 removed outlier: 7.380A pdb=" N VAL I1240 " --> pdb=" O ILE I1247 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N ILE I1249 " --> pdb=" O TRP I1238 " (cutoff:3.500A) removed outlier: 6.406A pdb=" N TRP I1238 " --> pdb=" O ILE I1249 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'J' and resid 43 through 47 Processing sheet with id=AK7, first strand: chain 'J' and resid 157 through 160 removed outlier: 6.836A pdb=" N VAL J 220 " --> pdb=" O ARG J 286 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'J' and resid 240 through 241 Processing sheet with id=AK9, first strand: chain 'J' and resid 351 through 354 removed outlier: 5.938A pdb=" N VAL J 351 " --> pdb=" O VAL J 370 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N ARG J 372 " --> pdb=" O VAL J 351 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N ILE J 353 " --> pdb=" O ARG J 372 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK9 Processing sheet with id=AL1, first strand: chain 'J' and resid 394 through 396 removed outlier: 4.061A pdb=" N LYS J 739 " --> pdb=" O TRP J 396 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'J' and resid 400 through 405 removed outlier: 5.727A pdb=" N ASP J 403 " --> pdb=" O LEU J 774 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'J' and resid 430 through 431 Processing sheet with id=AL4, first strand: chain 'J' and resid 436 through 440 removed outlier: 7.929A pdb=" N GLN J 572 " --> pdb=" O GLY J 609 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N SER J 611 " --> pdb=" O GLN J 572 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LYS J 615 " --> pdb=" O SER J 576 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N SER J 511 " --> pdb=" O PHE J 573 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N TYR J 575 " --> pdb=" O SER J 511 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N ALA J 513 " --> pdb=" O TYR J 575 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'J' and resid 447 through 448 removed outlier: 3.966A pdb=" N TRP J 666 " --> pdb=" O VAL J 448 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'J' and resid 865 through 869 removed outlier: 3.665A pdb=" N THR J 866 " --> pdb=" O VAL J 846 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N VAL J 825 " --> pdb=" O THR J 847 " (cutoff:3.500A) removed outlier: 8.002A pdb=" N VAL J 849 " --> pdb=" O VAL J 825 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N ASP J 827 " --> pdb=" O VAL J 849 " (cutoff:3.500A) removed outlier: 6.199A pdb=" N VAL J 886 " --> pdb=" O LEU J 923 " (cutoff:3.500A) removed outlier: 7.813A pdb=" N GLN J 925 " --> pdb=" O VAL J 886 " (cutoff:3.500A) removed outlier: 7.553A pdb=" N CYS J 888 " --> pdb=" O GLN J 925 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'J' and resid 941 through 943 removed outlier: 3.735A pdb=" N ASP J 943 " --> pdb=" O ARG J 948 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ARG J 948 " --> pdb=" O ASP J 943 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'J' and resid 1029 through 1031 removed outlier: 3.919A pdb=" N SER J1041 " --> pdb=" O GLN J1031 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N GLN J1075 " --> pdb=" O VAL J1092 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'J' and resid 1061 through 1064 removed outlier: 6.938A pdb=" N CYS J1055 " --> pdb=" O ALA J1062 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N SER J1064 " --> pdb=" O PHE J1053 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N PHE J1053 " --> pdb=" O SER J1064 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N GLY J1097 " --> pdb=" O VAL J1118 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N VAL J1118 " --> pdb=" O GLY J1097 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N TYR J1099 " --> pdb=" O SER J1116 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N SER J1116 " --> pdb=" O TYR J1099 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N MET J1101 " --> pdb=" O LEU J1114 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'J' and resid 1127 through 1129 removed outlier: 3.919A pdb=" N THR J1127 " --> pdb=" O THR J1146 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ALA J1129 " --> pdb=" O ASP J1144 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ASP J1144 " --> pdb=" O ALA J1129 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N THR J1180 " --> pdb=" O ILE J1145 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'J' and resid 1162 through 1165 Processing sheet with id=AM3, first strand: chain 'J' and resid 1228 through 1231 Processing sheet with id=AM4, first strand: chain 'J' and resid 1246 through 1249 removed outlier: 5.557A pdb=" N THR J1246 " --> pdb=" O GLU J1242 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N GLU J1242 " --> pdb=" O THR J1246 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N CYS J1248 " --> pdb=" O VAL J1240 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'K' and resid 3 through 4 Processing sheet with id=AM6, first strand: chain 'K' and resid 12 through 13 Processing sheet with id=AM7, first strand: chain 'K' and resid 43 through 47 removed outlier: 3.584A pdb=" N ALA K 56 " --> pdb=" O LEU K 46 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'K' and resid 157 through 160 removed outlier: 6.777A pdb=" N VAL K 220 " --> pdb=" O ARG K 286 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'K' and resid 240 through 241 Processing sheet with id=AN1, first strand: chain 'K' and resid 351 through 354 Processing sheet with id=AN2, first strand: chain 'K' and resid 394 through 395 Processing sheet with id=AN3, first strand: chain 'K' and resid 400 through 405 removed outlier: 5.485A pdb=" N ASP K 403 " --> pdb=" O LEU K 774 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'K' and resid 430 through 431 Processing sheet with id=AN5, first strand: chain 'K' and resid 435 through 440 removed outlier: 6.042A pdb=" N GLN K 572 " --> pdb=" O SER K 611 " (cutoff:3.500A) removed outlier: 7.891A pdb=" N VAL K 613 " --> pdb=" O GLN K 572 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N VAL K 574 " --> pdb=" O VAL K 613 " (cutoff:3.500A) removed outlier: 8.180A pdb=" N LYS K 615 " --> pdb=" O VAL K 574 " (cutoff:3.500A) removed outlier: 7.968A pdb=" N SER K 576 " --> pdb=" O LYS K 615 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'K' and resid 865 through 869 removed outlier: 6.634A pdb=" N VAL K 846 " --> pdb=" O THR K 866 " (cutoff:3.500A) removed outlier: 8.141A pdb=" N LEU K 868 " --> pdb=" O VAL K 846 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N CYS K 848 " --> pdb=" O LEU K 868 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N VAL K 886 " --> pdb=" O LEU K 923 " (cutoff:3.500A) removed outlier: 7.630A pdb=" N GLN K 925 " --> pdb=" O VAL K 886 " (cutoff:3.500A) removed outlier: 7.281A pdb=" N CYS K 888 " --> pdb=" O GLN K 925 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'K' and resid 941 through 943 removed outlier: 3.575A pdb=" N ASP K 943 " --> pdb=" O ARG K 948 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ARG K 948 " --> pdb=" O ASP K 943 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'K' and resid 1029 through 1031 removed outlier: 3.505A pdb=" N GLN K1031 " --> pdb=" O SER K1041 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N SER K1041 " --> pdb=" O GLN K1031 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N VAL K1092 " --> pdb=" O GLN K1075 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N GLN K1075 " --> pdb=" O VAL K1092 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'K' and resid 1061 through 1064 removed outlier: 6.952A pdb=" N CYS K1055 " --> pdb=" O ALA K1062 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N SER K1064 " --> pdb=" O PHE K1053 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N PHE K1053 " --> pdb=" O SER K1064 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N MET K1101 " --> pdb=" O GLY K1115 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N GLY K1115 " --> pdb=" O MET K1101 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ALA K1103 " --> pdb=" O SER K1113 " (cutoff:3.500A) removed outlier: 5.225A pdb=" N SER K1113 " --> pdb=" O ALA K1103 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'K' and resid 1128 through 1129 removed outlier: 3.876A pdb=" N ASP K1144 " --> pdb=" O ALA K1129 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'K' and resid 1162 through 1165 Processing sheet with id=AO3, first strand: chain 'K' and resid 1228 through 1231 removed outlier: 3.974A pdb=" N LEU K1228 " --> pdb=" O VAL K1279 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N THR K1276 " --> pdb=" O LEU K1264 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'K' and resid 1248 through 1249 removed outlier: 3.988A pdb=" N CYS K1248 " --> pdb=" O VAL K1240 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'L' and resid 3 through 4 Processing sheet with id=AO6, first strand: chain 'L' and resid 43 through 47 Processing sheet with id=AO7, first strand: chain 'L' and resid 157 through 160 Processing sheet with id=AO8, first strand: chain 'L' and resid 240 through 241 Processing sheet with id=AO9, first strand: chain 'L' and resid 351 through 354 Processing sheet with id=AP1, first strand: chain 'L' and resid 394 through 395 Processing sheet with id=AP2, first strand: chain 'L' and resid 400 through 406 removed outlier: 5.325A pdb=" N ASP L 403 " --> pdb=" O LEU L 774 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'L' and resid 430 through 431 Processing sheet with id=AP4, first strand: chain 'L' and resid 435 through 440 removed outlier: 6.849A pdb=" N TYR L 571 " --> pdb=" O ALA L 607 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N GLY L 609 " --> pdb=" O TYR L 571 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N PHE L 573 " --> pdb=" O GLY L 609 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N SER L 611 " --> pdb=" O PHE L 573 " (cutoff:3.500A) removed outlier: 5.934A pdb=" N TYR L 575 " --> pdb=" O SER L 611 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N VAL L 613 " --> pdb=" O TYR L 575 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N SER L 511 " --> pdb=" O PHE L 573 " (cutoff:3.500A) removed outlier: 7.761A pdb=" N TYR L 575 " --> pdb=" O SER L 511 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N ALA L 513 " --> pdb=" O TYR L 575 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'L' and resid 447 through 448 removed outlier: 3.815A pdb=" N TRP L 666 " --> pdb=" O VAL L 448 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'L' and resid 865 through 869 removed outlier: 6.218A pdb=" N VAL L 886 " --> pdb=" O LEU L 923 " (cutoff:3.500A) removed outlier: 7.659A pdb=" N GLN L 925 " --> pdb=" O VAL L 886 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N CYS L 888 " --> pdb=" O GLN L 925 " (cutoff:3.500A) removed outlier: 4.932A pdb=" N ILE L1018 " --> pdb=" O VAL L 982 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'L' and resid 1029 through 1030 removed outlier: 3.658A pdb=" N GLU L1029 " --> pdb=" O VAL L1043 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLN L1075 " --> pdb=" O VAL L1092 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'L' and resid 1061 through 1064 removed outlier: 7.154A pdb=" N CYS L1055 " --> pdb=" O ALA L1062 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N SER L1064 " --> pdb=" O PHE L1053 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N PHE L1053 " --> pdb=" O SER L1064 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N VAL L1052 " --> pdb=" O LEU L1104 " (cutoff:3.500A) removed outlier: 6.815A pdb=" N GLY L1097 " --> pdb=" O VAL L1118 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N VAL L1118 " --> pdb=" O GLY L1097 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N TYR L1099 " --> pdb=" O SER L1116 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N SER L1116 " --> pdb=" O TYR L1099 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N MET L1101 " --> pdb=" O LEU L1114 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'L' and resid 1128 through 1129 removed outlier: 3.621A pdb=" N ASP L1144 " --> pdb=" O ALA L1129 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'L' and resid 1162 through 1165 Processing sheet with id=AQ2, first strand: chain 'L' and resid 1228 through 1230 removed outlier: 3.817A pdb=" N LEU L1228 " --> pdb=" O VAL L1279 " (cutoff:3.500A) Processing sheet with id=AQ3, first strand: chain 'L' and resid 1245 through 1249 removed outlier: 5.219A pdb=" N THR L1246 " --> pdb=" O GLU L1242 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N GLU L1242 " --> pdb=" O THR L1246 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N CYS L1248 " --> pdb=" O VAL L1240 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'R' and resid 73 through 76 removed outlier: 4.202A pdb=" N ARG R 80 " --> pdb=" O ASP R 76 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'R' and resid 103 through 105 Processing sheet with id=AQ6, first strand: chain 'R' and resid 168 through 169 removed outlier: 3.769A pdb=" N LYS R 174 " --> pdb=" O ASP R 169 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'R' and resid 207 through 209 Processing sheet with id=AQ8, first strand: chain 'R' and resid 293 through 299 removed outlier: 6.222A pdb=" N CYS R 294 " --> pdb=" O ALA R 313 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N ALA R 313 " --> pdb=" O CYS R 294 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N ASN R 296 " --> pdb=" O MET R 311 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N MET R 311 " --> pdb=" O ASN R 296 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'R' and resid 407 through 408 Processing sheet with id=AR1, first strand: chain 'R' and resid 517 through 520 removed outlier: 5.417A pdb=" N GLN R 520 " --> pdb=" O ARG R 524 " (cutoff:3.500A) removed outlier: 5.625A pdb=" N ARG R 524 " --> pdb=" O GLN R 520 " (cutoff:3.500A) Processing sheet with id=AR2, first strand: chain 'R' and resid 730 through 732 Processing sheet with id=AR3, first strand: chain 'R' and resid 625 through 626 Processing sheet with id=AR4, first strand: chain 'R' and resid 659 through 660 Processing sheet with id=AR5, first strand: chain 'R' and resid 779 through 780 removed outlier: 4.156A pdb=" N TYR R 785 " --> pdb=" O ILE R 792 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'R' and resid 851 through 852 Processing sheet with id=AR7, first strand: chain 'R' and resid 1059 through 1066 removed outlier: 6.850A pdb=" N LYS R1060 " --> pdb=" O GLU R1243 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N CYS R1064 " --> pdb=" O ASP R1239 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N ASP R1239 " --> pdb=" O CYS R1064 " (cutoff:3.500A) removed outlier: 8.175A pdb=" N LYS R1198 " --> pdb=" O LEU R1242 " (cutoff:3.500A) removed outlier: 9.363A pdb=" N ASP R1244 " --> pdb=" O LYS R1198 " (cutoff:3.500A) Processing sheet with id=AR8, first strand: chain 'U' and resid 35 through 37 removed outlier: 6.003A pdb=" N TYR U 3 " --> pdb=" O SER U 216 " (cutoff:3.500A) removed outlier: 7.151A pdb=" N MET U 218 " --> pdb=" O TYR U 3 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N ALA U 5 " --> pdb=" O MET U 218 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 'U' and resid 73 through 76 removed outlier: 6.529A pdb=" N VAL U 73 " --> pdb=" O VAL U 154 " (cutoff:3.500A) removed outlier: 7.593A pdb=" N THR U 156 " --> pdb=" O VAL U 73 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N CYS U 75 " --> pdb=" O THR U 156 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 'U' and resid 337 through 339 removed outlier: 4.210A pdb=" N ASN U 384 " --> pdb=" O VAL U 305 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL U 305 " --> pdb=" O ASN U 384 " (cutoff:3.500A) removed outlier: 7.695A pdb=" N ASP U 296 " --> pdb=" O PRO U 324 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N VAL U 298 " --> pdb=" O THR U 322 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N THR U 322 " --> pdb=" O VAL U 298 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ARG U 316 " --> pdb=" O VAL U 304 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain 'U' and resid 337 through 339 removed outlier: 4.210A pdb=" N ASN U 384 " --> pdb=" O VAL U 305 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL U 305 " --> pdb=" O ASN U 384 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain 'U' and resid 442 through 443 removed outlier: 6.366A pdb=" N VAL U 443 " --> pdb=" O PHE U 527 " (cutoff:3.500A) removed outlier: 8.563A pdb=" N LYS U 586 " --> pdb=" O LEU U 543 " (cutoff:3.500A) removed outlier: 5.861A pdb=" N ARG U 545 " --> pdb=" O LYS U 586 " (cutoff:3.500A) Processing sheet with id=AS4, first strand: chain 'U' and resid 522 through 523 Processing sheet with id=AS5, first strand: chain 'U' and resid 684 through 687 removed outlier: 4.014A pdb=" N ARG U 728 " --> pdb=" O HIS U 621 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N ALA U 616 " --> pdb=" O SER U 644 " (cutoff:3.500A) removed outlier: 5.121A pdb=" N SER U 644 " --> pdb=" O ALA U 616 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N ILE U 618 " --> pdb=" O TYR U 642 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ARG U 646 " --> pdb=" O CYS U 702 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N CYS U 702 " --> pdb=" O ARG U 646 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'U' and resid 680 through 682 Processing sheet with id=AS7, first strand: chain 'a' and resid 246 through 248 removed outlier: 6.730A pdb=" N VAL a 233 " --> pdb=" O GLN a 246 " (cutoff:3.500A) removed outlier: 7.386A pdb=" N LEU a 248 " --> pdb=" O VAL a 233 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL a 235 " --> pdb=" O LEU a 248 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N THR a 221 " --> pdb=" O GLN a 234 " (cutoff:3.500A) removed outlier: 6.679A pdb=" N GLU a 222 " --> pdb=" O ALA a1269 " (cutoff:3.500A) removed outlier: 7.645A pdb=" N VAL a1271 " --> pdb=" O GLU a 222 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N ILE a 224 " --> pdb=" O VAL a1271 " (cutoff:3.500A) removed outlier: 8.175A pdb=" N GLY a1273 " --> pdb=" O ILE a 224 " (cutoff:3.500A) Processing sheet with id=AS8, first strand: chain 'a' and resid 258 through 259 Processing sheet with id=AS9, first strand: chain 'a' and resid 266 through 270 removed outlier: 6.800A pdb=" N SER a 302 " --> pdb=" O PHE a1210 " (cutoff:3.500A) Processing sheet with id=AT1, first strand: chain 'a' and resid 282 through 285 Processing sheet with id=AT2, first strand: chain 'a' and resid 378 through 379 Processing sheet with id=AT3, first strand: chain 'a' and resid 432 through 436 removed outlier: 6.731A pdb=" N ASP a 449 " --> pdb=" O PHE a 434 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N ARG a 436 " --> pdb=" O TRP a 447 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N TRP a 447 " --> pdb=" O ARG a 436 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLU a 452 " --> pdb=" O ASN a1255 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASN a1255 " --> pdb=" O GLU a 452 " (cutoff:3.500A) Processing sheet with id=AT4, first strand: chain 'a' and resid 604 through 608 Processing sheet with id=AT5, first strand: chain 'a' and resid 717 through 720 Processing sheet with id=AT6, first strand: chain 'a' and resid 846 through 850 removed outlier: 4.048A pdb=" N MET a 846 " --> pdb=" O GLN a1002 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N TYR a1001 " --> pdb=" O PHE a1009 " (cutoff:3.500A) Processing sheet with id=AT7, first strand: chain 'a' and resid 1075 through 1076 removed outlier: 6.900A pdb=" N HIS a1075 " --> pdb=" O ILE a1109 " (cutoff:3.500A) removed outlier: 8.413A pdb=" N LEU a1135 " --> pdb=" O ARG a1049 " (cutoff:3.500A) removed outlier: 5.121A pdb=" N ARG a1049 " --> pdb=" O LEU a1135 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ILE a1045 " --> pdb=" O ILE a1139 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N MET a1141 " --> pdb=" O GLY a1043 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N GLY a1043 " --> pdb=" O MET a1141 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N ALA a1143 " --> pdb=" O ALA a1041 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N ALA a1041 " --> pdb=" O ALA a1143 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N TYR a1198 " --> pdb=" O GLY a1048 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N VAL a1050 " --> pdb=" O VAL a1196 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N VAL a1196 " --> pdb=" O VAL a1050 " (cutoff:3.500A) removed outlier: 6.570A pdb=" N ALA a1157 " --> pdb=" O VAL a1196 " (cutoff:3.500A) removed outlier: 8.336A pdb=" N TYR a1198 " --> pdb=" O ALA a1157 " (cutoff:3.500A) Processing sheet with id=AT8, first strand: chain 'a' and resid 1075 through 1076 removed outlier: 6.900A pdb=" N HIS a1075 " --> pdb=" O ILE a1109 " (cutoff:3.500A) removed outlier: 9.034A pdb=" N VAL a1178 " --> pdb=" O ALA a1143 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N PHE a1180 " --> pdb=" O PRO a1145 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N MET a1147 " --> pdb=" O PHE a1180 " (cutoff:3.500A) removed outlier: 7.497A pdb=" N VAL a1182 " --> pdb=" O MET a1147 " (cutoff:3.500A) removed outlier: 6.000A pdb=" N HIS a1149 " --> pdb=" O VAL a1182 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain 'a' and resid 1093 through 1095 Processing sheet with id=AU1, first strand: chain 'b' and resid 246 through 248 removed outlier: 3.686A pdb=" N THR b 221 " --> pdb=" O GLN b 234 " (cutoff:3.500A) Processing sheet with id=AU2, first strand: chain 'b' and resid 258 through 259 Processing sheet with id=AU3, first strand: chain 'b' and resid 266 through 273 removed outlier: 6.648A pdb=" N PHE b 266 " --> pdb=" O VAL b 306 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N VAL b 306 " --> pdb=" O PHE b 266 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N ILE b 268 " --> pdb=" O ILE b 304 " (cutoff:3.500A) removed outlier: 7.198A pdb=" N ILE b 304 " --> pdb=" O ILE b 268 " (cutoff:3.500A) removed outlier: 6.433A pdb=" N SER b 302 " --> pdb=" O PRO b 270 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N VAL b 272 " --> pdb=" O ALA b 300 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N ALA b 300 " --> pdb=" O THR b1212 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N THR b1212 " --> pdb=" O ALA b 300 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N SER b 302 " --> pdb=" O PHE b1210 " (cutoff:3.500A) Processing sheet with id=AU4, first strand: chain 'b' and resid 282 through 284 Processing sheet with id=AU5, first strand: chain 'b' and resid 378 through 379 Processing sheet with id=AU6, first strand: chain 'b' and resid 382 through 383 removed outlier: 3.503A pdb=" N THR b 383 " --> pdb=" O THR b 386 " (cutoff:3.500A) Processing sheet with id=AU7, first strand: chain 'b' and resid 432 through 436 removed outlier: 6.615A pdb=" N ASP b 449 " --> pdb=" O PHE b 434 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLU b 452 " --> pdb=" O ASN b1255 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ASN b1255 " --> pdb=" O GLU b 452 " (cutoff:3.500A) Processing sheet with id=AU8, first strand: chain 'b' and resid 440 through 441 Processing sheet with id=AU9, first strand: chain 'b' and resid 604 through 608 Processing sheet with id=AV1, first strand: chain 'b' and resid 717 through 720 Processing sheet with id=AV2, first strand: chain 'b' and resid 846 through 850 removed outlier: 3.786A pdb=" N MET b 846 " --> pdb=" O GLN b1002 " (cutoff:3.500A) Processing sheet with id=AV3, first strand: chain 'b' and resid 1075 through 1076 removed outlier: 3.671A pdb=" N ILE b1045 " --> pdb=" O ILE b1139 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N MET b1141 " --> pdb=" O GLY b1043 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N GLY b1043 " --> pdb=" O MET b1141 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N ALA b1143 " --> pdb=" O ALA b1041 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N ALA b1041 " --> pdb=" O ALA b1143 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N TYR b1198 " --> pdb=" O GLY b1048 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N VAL b1050 " --> pdb=" O VAL b1196 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N VAL b1196 " --> pdb=" O VAL b1050 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N ALA b1157 " --> pdb=" O VAL b1196 " (cutoff:3.500A) removed outlier: 9.114A pdb=" N TYR b1198 " --> pdb=" O ALA b1157 " (cutoff:3.500A) Processing sheet with id=AV4, first strand: chain 'b' and resid 1075 through 1076 Processing sheet with id=AV5, first strand: chain 'b' and resid 1083 through 1084 Processing sheet with id=AV6, first strand: chain 'c' and resid 246 through 248 removed outlier: 6.974A pdb=" N ILE c 232 " --> pdb=" O GLU c 222 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N GLU c 222 " --> pdb=" O ILE c 232 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N GLN c 234 " --> pdb=" O ILE c 220 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ILE c 224 " --> pdb=" O ALA c1269 " (cutoff:3.500A) Processing sheet with id=AV7, first strand: chain 'c' and resid 258 through 259 Processing sheet with id=AV8, first strand: chain 'c' and resid 266 through 272 removed outlier: 6.444A pdb=" N VAL c 301 " --> pdb=" O ILE c 271 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N CYS c1211 " --> pdb=" O SER c 302 " (cutoff:3.500A) Processing sheet with id=AV9, first strand: chain 'c' and resid 282 through 285 Processing sheet with id=AW1, first strand: chain 'c' and resid 378 through 380 Processing sheet with id=AW2, first strand: chain 'c' and resid 432 through 436 removed outlier: 7.173A pdb=" N ASP c 449 " --> pdb=" O PHE c 434 " (cutoff:3.500A) Processing sheet with id=AW3, first strand: chain 'c' and resid 440 through 441 Processing sheet with id=AW4, first strand: chain 'c' and resid 604 through 608 Processing sheet with id=AW5, first strand: chain 'c' and resid 717 through 720 Processing sheet with id=AW6, first strand: chain 'c' and resid 844 through 850 removed outlier: 3.745A pdb=" N MET c 846 " --> pdb=" O GLN c1002 " (cutoff:3.500A) Processing sheet with id=AW7, first strand: chain 'c' and resid 1074 through 1076 removed outlier: 6.103A pdb=" N GLY c1106 " --> pdb=" O ARG c1136 " (cutoff:3.500A) removed outlier: 7.815A pdb=" N ARG c1138 " --> pdb=" O GLY c1106 " (cutoff:3.500A) removed outlier: 6.846A pdb=" N TRP c1108 " --> pdb=" O ARG c1138 " (cutoff:3.500A) removed outlier: 8.010A pdb=" N GLU c1140 " --> pdb=" O TRP c1108 " (cutoff:3.500A) removed outlier: 7.622A pdb=" N PHE c1110 " --> pdb=" O GLU c1140 " (cutoff:3.500A) removed outlier: 8.231A pdb=" N GLY c1142 " --> pdb=" O PHE c1110 " (cutoff:3.500A) removed outlier: 7.684A pdb=" N LEU c1135 " --> pdb=" O ARG c1049 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N ARG c1049 " --> pdb=" O LEU c1135 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N MET c1141 " --> pdb=" O GLY c1043 " (cutoff:3.500A) removed outlier: 7.022A pdb=" N GLY c1043 " --> pdb=" O MET c1141 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N ALA c1143 " --> pdb=" O ALA c1041 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N ALA c1041 " --> pdb=" O ALA c1143 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N TYR c1198 " --> pdb=" O GLY c1048 " (cutoff:3.500A) removed outlier: 7.051A pdb=" N VAL c1050 " --> pdb=" O VAL c1196 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N VAL c1196 " --> pdb=" O VAL c1050 " (cutoff:3.500A) removed outlier: 6.779A pdb=" N ALA c1157 " --> pdb=" O VAL c1196 " (cutoff:3.500A) removed outlier: 9.021A pdb=" N TYR c1198 " --> pdb=" O ALA c1157 " (cutoff:3.500A) Processing sheet with id=AW8, first strand: chain 'c' and resid 1074 through 1076 removed outlier: 6.103A pdb=" N GLY c1106 " --> pdb=" O ARG c1136 " (cutoff:3.500A) removed outlier: 7.815A pdb=" N ARG c1138 " --> pdb=" O GLY c1106 " (cutoff:3.500A) removed outlier: 6.846A pdb=" N TRP c1108 " --> pdb=" O ARG c1138 " (cutoff:3.500A) removed outlier: 8.010A pdb=" N GLU c1140 " --> pdb=" O TRP c1108 " (cutoff:3.500A) removed outlier: 7.622A pdb=" N PHE c1110 " --> pdb=" O GLU c1140 " (cutoff:3.500A) removed outlier: 8.231A pdb=" N GLY c1142 " --> pdb=" O PHE c1110 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N TYR c1151 " --> pdb=" O VAL c1182 " (cutoff:3.500A) Processing sheet with id=AW9, first strand: chain 'c' and resid 1083 through 1084 Processing sheet with id=AX1, first strand: chain 'd' and resid 232 through 234 removed outlier: 3.678A pdb=" N THR d 221 " --> pdb=" O GLN d 234 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N GLU d 222 " --> pdb=" O ALA d1269 " (cutoff:3.500A) removed outlier: 7.505A pdb=" N VAL d1271 " --> pdb=" O GLU d 222 " (cutoff:3.500A) removed outlier: 6.920A pdb=" N ILE d 224 " --> pdb=" O VAL d1271 " (cutoff:3.500A) removed outlier: 8.368A pdb=" N GLY d1273 " --> pdb=" O ILE d 224 " (cutoff:3.500A) Processing sheet with id=AX2, first strand: chain 'd' and resid 258 through 259 Processing sheet with id=AX3, first strand: chain 'd' and resid 266 through 273 removed outlier: 7.003A pdb=" N ALA d 299 " --> pdb=" O PRO d 273 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE d 304 " --> pdb=" O LEU d1209 " (cutoff:3.500A) removed outlier: 5.938A pdb=" N LEU d1209 " --> pdb=" O ILE d 304 " (cutoff:3.500A) Processing sheet with id=AX4, first strand: chain 'd' and resid 282 through 284 Processing sheet with id=AX5, first strand: chain 'd' and resid 378 through 380 Processing sheet with id=AX6, first strand: chain 'd' and resid 432 through 436 removed outlier: 7.267A pdb=" N ASP d 449 " --> pdb=" O PHE d 434 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N VAL d1257 " --> pdb=" O VAL d 450 " (cutoff:3.500A) Processing sheet with id=AX7, first strand: chain 'd' and resid 440 through 441 removed outlier: 3.718A pdb=" N ASN d 441 " --> pdb=" O MET d 444 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N MET d 444 " --> pdb=" O ASN d 441 " (cutoff:3.500A) No H-bonds generated for sheet with id=AX7 Processing sheet with id=AX8, first strand: chain 'd' and resid 550 through 551 Processing sheet with id=AX9, first strand: chain 'd' and resid 717 through 719 Processing sheet with id=AY1, first strand: chain 'd' and resid 844 through 850 removed outlier: 6.714A pdb=" N GLN d1002 " --> pdb=" O THR d 845 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N VAL d 847 " --> pdb=" O GLN d1000 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N GLN d1000 " --> pdb=" O VAL d 847 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL d 849 " --> pdb=" O ALA d 998 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N ALA d 998 " --> pdb=" O VAL d 849 " (cutoff:3.500A) Processing sheet with id=AY2, first strand: chain 'd' and resid 1040 through 1042 removed outlier: 3.511A pdb=" N TYR d1144 " --> pdb=" O ALA d1041 " (cutoff:3.500A) removed outlier: 8.829A pdb=" N VAL d1178 " --> pdb=" O ALA d1143 " (cutoff:3.500A) removed outlier: 7.700A pdb=" N PHE d1180 " --> pdb=" O PRO d1145 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N MET d1147 " --> pdb=" O PHE d1180 " (cutoff:3.500A) removed outlier: 7.375A pdb=" N VAL d1182 " --> pdb=" O MET d1147 " (cutoff:3.500A) removed outlier: 5.808A pdb=" N HIS d1149 " --> pdb=" O VAL d1182 " (cutoff:3.500A) Processing sheet with id=AY3, first strand: chain 'd' and resid 1074 through 1076 removed outlier: 6.243A pdb=" N HIS d1075 " --> pdb=" O ILE d1109 " (cutoff:3.500A) removed outlier: 8.106A pdb=" N LEU d1135 " --> pdb=" O ARG d1049 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N ARG d1049 " --> pdb=" O LEU d1135 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N TYR d1198 " --> pdb=" O GLY d1048 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N VAL d1050 " --> pdb=" O VAL d1196 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N VAL d1196 " --> pdb=" O VAL d1050 " (cutoff:3.500A) removed outlier: 7.004A pdb=" N ALA d1157 " --> pdb=" O VAL d1196 " (cutoff:3.500A) removed outlier: 8.821A pdb=" N TYR d1198 " --> pdb=" O ALA d1157 " (cutoff:3.500A) Processing sheet with id=AY4, first strand: chain 'd' and resid 1083 through 1084 Processing sheet with id=AY5, first strand: chain 'e' and resid 246 through 248 removed outlier: 6.933A pdb=" N VAL e 233 " --> pdb=" O GLN e 246 " (cutoff:3.500A) removed outlier: 7.596A pdb=" N LEU e 248 " --> pdb=" O VAL e 233 " (cutoff:3.500A) removed outlier: 7.414A pdb=" N VAL e 235 " --> pdb=" O LEU e 248 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N THR e 221 " --> pdb=" O GLN e 234 " (cutoff:3.500A) Processing sheet with id=AY6, first strand: chain 'e' and resid 312 through 314 Processing sheet with id=AY7, first strand: chain 'e' and resid 266 through 273 removed outlier: 6.856A pdb=" N VAL e 301 " --> pdb=" O ILE e 271 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N ALA e 299 " --> pdb=" O PRO e 273 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N ALA e 300 " --> pdb=" O THR e1212 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N THR e1212 " --> pdb=" O ALA e 300 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N SER e 302 " --> pdb=" O PHE e1210 " (cutoff:3.500A) Processing sheet with id=AY8, first strand: chain 'e' and resid 282 through 283 Processing sheet with id=AY9, first strand: chain 'e' and resid 378 through 380 Processing sheet with id=AZ1, first strand: chain 'e' and resid 432 through 436 removed outlier: 5.676A pdb=" N ARG e 433 " --> pdb=" O PHE e 451 " (cutoff:3.500A) removed outlier: 6.368A pdb=" N PHE e 451 " --> pdb=" O ARG e 433 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLU e 452 " --> pdb=" O ASN e1255 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ASN e1255 " --> pdb=" O GLU e 452 " (cutoff:3.500A) Processing sheet with id=AZ2, first strand: chain 'e' and resid 440 through 441 Processing sheet with id=AZ3, first strand: chain 'e' and resid 604 through 608 Processing sheet with id=AZ4, first strand: chain 'e' and resid 717 through 720 Processing sheet with id=AZ5, first strand: chain 'e' and resid 846 through 850 removed outlier: 4.018A pdb=" N MET e 846 " --> pdb=" O GLN e1002 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N TYR e1001 " --> pdb=" O PHE e1009 " (cutoff:3.500A) Processing sheet with id=AZ6, first strand: chain 'e' and resid 1040 through 1042 removed outlier: 8.666A pdb=" N VAL e1178 " --> pdb=" O ALA e1143 " (cutoff:3.500A) removed outlier: 7.574A pdb=" N PHE e1180 " --> pdb=" O PRO e1145 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N MET e1147 " --> pdb=" O PHE e1180 " (cutoff:3.500A) removed outlier: 7.356A pdb=" N VAL e1182 " --> pdb=" O MET e1147 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N HIS e1149 " --> pdb=" O VAL e1182 " (cutoff:3.500A) Processing sheet with id=AZ7, first strand: chain 'e' and resid 1074 through 1076 removed outlier: 6.955A pdb=" N HIS e1075 " --> pdb=" O ILE e1109 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N GLY e1106 " --> pdb=" O ARG e1136 " (cutoff:3.500A) removed outlier: 7.530A pdb=" N ARG e1138 " --> pdb=" O GLY e1106 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N TRP e1108 " --> pdb=" O ARG e1138 " (cutoff:3.500A) removed outlier: 7.361A pdb=" N GLU e1140 " --> pdb=" O TRP e1108 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N PHE e1110 " --> pdb=" O GLU e1140 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU e1135 " --> pdb=" O ARG e1049 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N ARG e1049 " --> pdb=" O LEU e1135 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N ILE e1046 " --> pdb=" O SER e1201 " (cutoff:3.500A) removed outlier: 5.789A pdb=" N SER e1201 " --> pdb=" O ILE e1046 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N GLY e1048 " --> pdb=" O ILE e1199 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N ILE e1199 " --> pdb=" O GLY e1048 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N ALA e1157 " --> pdb=" O VAL e1196 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N TYR e1198 " --> pdb=" O ALA e1157 " (cutoff:3.500A) Processing sheet with id=AZ8, first strand: chain 'e' and resid 1083 through 1084 5724 hydrogen bonds defined for protein. 16128 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 117.29 Time building geometry restraints manager: 47.08 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 30087 1.33 - 1.45: 41905 1.45 - 1.58: 86910 1.58 - 1.71: 33 1.71 - 1.83: 1398 Bond restraints: 160333 Sorted by residual: bond pdb=" CA ASN 1 128 " pdb=" C ASN 1 128 " ideal model delta sigma weight residual 1.523 1.459 0.064 1.30e-02 5.92e+03 2.45e+01 bond pdb=" CA ASN 4 128 " pdb=" C ASN 4 128 " ideal model delta sigma weight residual 1.524 1.466 0.059 1.22e-02 6.72e+03 2.30e+01 bond pdb=" CA ALA J 244 " pdb=" C ALA J 244 " ideal model delta sigma weight residual 1.524 1.472 0.051 1.08e-02 8.57e+03 2.27e+01 bond pdb=" CA CYS R 731 " pdb=" C CYS R 731 " ideal model delta sigma weight residual 1.521 1.471 0.050 1.19e-02 7.06e+03 1.76e+01 bond pdb=" CA ASP A 855 " pdb=" C ASP A 855 " ideal model delta sigma weight residual 1.529 1.491 0.038 9.30e-03 1.16e+04 1.67e+01 ... (remaining 160328 not shown) Histogram of bond angle deviations from ideal: 95.44 - 103.81: 3520 103.81 - 112.18: 81173 112.18 - 120.55: 72563 120.55 - 128.92: 60593 128.92 - 137.29: 1298 Bond angle restraints: 219147 Sorted by residual: angle pdb=" N GLY I 859 " pdb=" CA GLY I 859 " pdb=" C GLY I 859 " ideal model delta sigma weight residual 112.77 127.03 -14.26 1.28e+00 6.10e-01 1.24e+02 angle pdb=" C ALA U 132 " pdb=" N PRO U 133 " pdb=" CA PRO U 133 " ideal model delta sigma weight residual 119.84 106.00 13.84 1.25e+00 6.40e-01 1.23e+02 angle pdb=" N LYS 5 7 " pdb=" CA LYS 5 7 " pdb=" C LYS 5 7 " ideal model delta sigma weight residual 111.14 122.74 -11.60 1.08e+00 8.57e-01 1.15e+02 angle pdb=" N GLY K1046 " pdb=" CA GLY K1046 " pdb=" C GLY K1046 " ideal model delta sigma weight residual 112.73 124.84 -12.11 1.20e+00 6.94e-01 1.02e+02 angle pdb=" N ILE e 668 " pdb=" CA ILE e 668 " pdb=" C ILE e 668 " ideal model delta sigma weight residual 113.42 102.12 11.30 1.17e+00 7.31e-01 9.33e+01 ... (remaining 219142 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.32: 94511 35.32 - 70.64: 1562 70.64 - 105.96: 141 105.96 - 141.28: 2 141.28 - 176.61: 1 Dihedral angle restraints: 96217 sinusoidal: 38022 harmonic: 58195 Sorted by residual: dihedral pdb=" CB CYS H 970 " pdb=" SG CYS H 970 " pdb=" SG CYS H 977 " pdb=" CB CYS H 977 " ideal model delta sinusoidal sigma weight residual 93.00 167.02 -74.02 1 1.00e+01 1.00e-02 6.96e+01 dihedral pdb=" O4' U T 6 " pdb=" C1' U T 6 " pdb=" N1 U T 6 " pdb=" C2 U T 6 " ideal model delta sinusoidal sigma weight residual 232.00 55.39 176.61 1 1.70e+01 3.46e-03 6.64e+01 dihedral pdb=" CB CYS L 970 " pdb=" SG CYS L 970 " pdb=" SG CYS L 977 " pdb=" CB CYS L 977 " ideal model delta sinusoidal sigma weight residual 93.00 159.60 -66.60 1 1.00e+01 1.00e-02 5.79e+01 ... (remaining 96214 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.099: 23511 0.099 - 0.198: 1249 0.198 - 0.297: 53 0.297 - 0.396: 13 0.396 - 0.495: 6 Chirality restraints: 24832 Sorted by residual: chirality pdb=" CA PRO J 245 " pdb=" N PRO J 245 " pdb=" C PRO J 245 " pdb=" CB PRO J 245 " both_signs ideal model delta sigma weight residual False 2.72 2.22 0.50 2.00e-01 2.50e+01 6.13e+00 chirality pdb=" CA ARG 1 56 " pdb=" N ARG 1 56 " pdb=" C ARG 1 56 " pdb=" CB ARG 1 56 " both_signs ideal model delta sigma weight residual False 2.51 2.02 0.49 2.00e-01 2.50e+01 6.08e+00 chirality pdb=" CA TYR A 909 " pdb=" N TYR A 909 " pdb=" C TYR A 909 " pdb=" CB TYR A 909 " both_signs ideal model delta sigma weight residual False 2.51 2.04 0.47 2.00e-01 2.50e+01 5.64e+00 ... (remaining 24829 not shown) Planarity restraints: 28315 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA SER U 128 " -0.025 2.00e-02 2.50e+03 5.28e-02 2.78e+01 pdb=" C SER U 128 " 0.091 2.00e-02 2.50e+03 pdb=" O SER U 128 " -0.035 2.00e-02 2.50e+03 pdb=" N ASP U 129 " -0.031 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ARG 1 56 " 0.065 5.00e-02 4.00e+02 9.85e-02 1.55e+01 pdb=" N PRO 1 57 " -0.170 5.00e-02 4.00e+02 pdb=" CA PRO 1 57 " 0.047 5.00e-02 4.00e+02 pdb=" CD PRO 1 57 " 0.058 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA SER 2 159 " -0.019 2.00e-02 2.50e+03 3.84e-02 1.48e+01 pdb=" C SER 2 159 " 0.066 2.00e-02 2.50e+03 pdb=" O SER 2 159 " -0.025 2.00e-02 2.50e+03 pdb=" N ALA 2 160 " -0.023 2.00e-02 2.50e+03 ... (remaining 28312 not shown) Histogram of nonbonded interaction distances: 2.04 - 2.61: 1474 2.61 - 3.18: 136542 3.18 - 3.76: 237003 3.76 - 4.33: 320346 4.33 - 4.90: 545257 Nonbonded interactions: 1240622 Sorted by model distance: nonbonded pdb=" OD1 ASP c 455 " pdb=" OG1 THR c 458 " model vdw 2.039 2.440 nonbonded pdb=" OG SER c 805 " pdb=" O LEU c 886 " model vdw 2.104 2.440 nonbonded pdb=" OG SER J 728 " pdb=" O PRO J 773 " model vdw 2.112 2.440 nonbonded pdb=" OD1 ASP B 259 " pdb=" OG SER B 312 " model vdw 2.125 2.440 nonbonded pdb=" OD2 ASP J 827 " pdb=" OG1 THR J 830 " model vdw 2.137 2.440 ... (remaining 1240617 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain '1' and (resid 2 through 91 or resid 100 through 166)) selection = (chain '2' and (resid 2 through 91 or resid 100 through 166)) selection = (chain '3' and (resid 2 through 13 or resid 40 through 91 or resid 100 through 1 \ 66)) selection = (chain '4' and resid 2 through 166) selection = (chain '5' and (resid 2 through 13 or resid 40 through 91 or resid 100 through 1 \ 66)) } ncs_group { reference = (chain 'A' and (resid 219 or resid 244 through 562 or resid 572 through 1274 or \ (resid 1275 and (name N or name CA or name C or name O or name CB or name CG or \ name CD )))) selection = (chain 'B' and (resid 184 or resid 244 through 562 or resid 572 through 1274 or \ (resid 1275 and (name N or name CA or name C or name O or name CB or name CG or \ name CD )))) selection = (chain 'C' and (resid 219 or resid 244 through 562 or resid 572 through 1274 or \ (resid 1275 and (name N or name CA or name C or name O or name CB or name CG or \ name CD )))) selection = (chain 'D' and (resid 219 or resid 244 through 562 or resid 572 through 1274 or \ (resid 1275 and (name N or name CA or name C or name O or name CB or name CG or \ name CD )))) selection = (chain 'E' and (resid 219 or resid 244 through 562 or resid 572 through 1274 or \ (resid 1275 and (name N or name CA or name C or name O or name CB or name CG or \ name CD )))) selection = (chain 'a' and (resid 219 or resid 244 through 562 or resid 572 through 1275)) selection = (chain 'b' and (resid 219 or resid 244 through 1275)) selection = (chain 'c' and (resid 219 or resid 244 through 562 or resid 572 through 1275)) selection = (chain 'd' and (resid 219 or resid 244 through 562 or resid 572 through 1275)) selection = (chain 'e' and (resid 219 or resid 244 through 562 or resid 572 through 1275)) } ncs_group { reference = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.820 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.100 Extract box with map and model: 13.860 Check model and map are aligned: 1.710 Set scattering table: 1.040 Process input model: 381.410 Find NCS groups from input model: 10.760 Set up NCS constraints: 0.710 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:2.440 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 413.890 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7948 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 160333 Z= 0.220 Angle : 0.659 16.703 219147 Z= 0.372 Chirality : 0.047 0.495 24832 Planarity : 0.005 0.099 28315 Dihedral : 13.638 176.605 58544 Min Nonbonded Distance : 2.039 Molprobity Statistics. All-atom Clashscore : 7.79 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.92 % Favored : 96.07 % Rotamer: Outliers : 0.95 % Allowed : 0.72 % Favored : 98.33 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.18 (0.06), residues: 19709 helix: 1.37 (0.07), residues: 6536 sheet: -0.36 (0.10), residues: 2641 loop : -1.04 (0.06), residues: 10532 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.001 TRP d 627 HIS 0.006 0.001 HIS J 223 PHE 0.038 0.001 PHE R1224 TYR 0.034 0.001 TYR b1001 ARG 0.016 0.000 ARG H 912 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 7130 residues out of total 17307 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 164 poor density : 6966 time to evaluate : 13.031 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 93 ASN cc_start: 0.8237 (t0) cc_final: 0.7972 (t0) REVERT: 1 141 ASN cc_start: 0.8240 (m-40) cc_final: 0.7970 (m110) REVERT: 2 101 GLU cc_start: 0.7239 (mt-10) cc_final: 0.6952 (mt-10) REVERT: 2 128 ASN cc_start: 0.8446 (t0) cc_final: 0.8070 (t0) REVERT: 3 111 LYS cc_start: 0.8473 (tttp) cc_final: 0.8170 (ttmt) REVERT: 3 128 ASN cc_start: 0.8335 (t0) cc_final: 0.7813 (t0) REVERT: 4 52 HIS cc_start: 0.8366 (m170) cc_final: 0.8000 (m90) REVERT: 4 54 LYS cc_start: 0.8474 (tptm) cc_final: 0.8011 (mmmm) REVERT: 4 88 LYS cc_start: 0.9106 (ptmm) cc_final: 0.8515 (ptmt) REVERT: 5 11 LYS cc_start: 0.0850 (OUTLIER) cc_final: 0.0273 (ttpp) REVERT: 5 63 GLN cc_start: 0.8505 (mt0) cc_final: 0.8276 (tt0) REVERT: 5 74 LYS cc_start: 0.8571 (tttt) cc_final: 0.8200 (tttm) REVERT: 5 112 ASP cc_start: 0.7769 (m-30) cc_final: 0.7502 (m-30) REVERT: 5 129 ASN cc_start: 0.7880 (t0) cc_final: 0.7470 (t0) REVERT: 5 134 SER cc_start: 0.8895 (t) cc_final: 0.8506 (p) REVERT: A 446 GLU cc_start: 0.7886 (mm-30) cc_final: 0.7656 (mm-30) REVERT: A 533 GLN cc_start: 0.7317 (tm-30) cc_final: 0.7107 (tm-30) REVERT: A 555 ILE cc_start: 0.8672 (mt) cc_final: 0.8186 (mt) REVERT: A 660 GLU cc_start: 0.6668 (tt0) cc_final: 0.6462 (tt0) REVERT: A 719 ILE cc_start: 0.8855 (tp) cc_final: 0.8642 (tp) REVERT: A 793 MET cc_start: 0.8327 (tpt) cc_final: 0.8121 (tpt) REVERT: A 822 ILE cc_start: 0.8671 (mt) cc_final: 0.8437 (mt) REVERT: A 943 TYR cc_start: 0.8443 (m-80) cc_final: 0.7964 (m-80) REVERT: A 948 TYR cc_start: 0.8115 (m-80) cc_final: 0.7106 (m-80) REVERT: A 1009 PHE cc_start: 0.8530 (m-80) cc_final: 0.7918 (m-80) REVERT: A 1112 LEU cc_start: 0.8638 (tp) cc_final: 0.8426 (tp) REVERT: A 1154 ARG cc_start: 0.8225 (mtp180) cc_final: 0.7679 (mtp85) REVERT: A 1189 ASP cc_start: 0.8066 (p0) cc_final: 0.7836 (p0) REVERT: A 1263 GLU cc_start: 0.7357 (pp20) cc_final: 0.7133 (pp20) REVERT: B 440 MET cc_start: 0.7087 (mtm) cc_final: 0.6868 (mtt) REVERT: B 452 GLU cc_start: 0.7970 (pt0) cc_final: 0.7491 (pt0) REVERT: B 555 ILE cc_start: 0.8981 (mm) cc_final: 0.8295 (mm) REVERT: B 773 LYS cc_start: 0.8328 (mtmt) cc_final: 0.7061 (mttm) REVERT: B 809 MET cc_start: 0.7639 (ttp) cc_final: 0.7314 (ttm) REVERT: B 903 ASP cc_start: 0.8218 (t70) cc_final: 0.7967 (t0) REVERT: B 917 ASN cc_start: 0.8121 (m-40) cc_final: 0.7035 (m110) REVERT: B 1001 TYR cc_start: 0.8870 (p90) cc_final: 0.8123 (p90) REVERT: B 1015 MET cc_start: 0.8943 (mmt) cc_final: 0.8533 (mmm) REVERT: B 1117 MET cc_start: 0.8461 (tpp) cc_final: 0.8215 (mmm) REVERT: B 1200 ILE cc_start: 0.8978 (pt) cc_final: 0.8709 (pt) REVERT: B 1263 GLU cc_start: 0.6826 (pp20) cc_final: 0.6590 (pp20) REVERT: B 1271 VAL cc_start: 0.9168 (t) cc_final: 0.8824 (p) REVERT: C 248 LEU cc_start: 0.8554 (mt) cc_final: 0.8251 (mp) REVERT: C 342 GLU cc_start: 0.8059 (pp20) cc_final: 0.7534 (pp20) REVERT: C 474 ILE cc_start: 0.9254 (pt) cc_final: 0.9010 (pt) REVERT: C 518 GLN cc_start: 0.8732 (tp40) cc_final: 0.8323 (mm-40) REVERT: C 535 VAL cc_start: 0.8518 (m) cc_final: 0.8227 (m) REVERT: C 788 SER cc_start: 0.8623 (m) cc_final: 0.8372 (p) REVERT: C 825 MET cc_start: 0.7950 (mmp) cc_final: 0.7434 (mmt) REVERT: C 1040 ILE cc_start: 0.8535 (mm) cc_final: 0.8294 (mm) REVERT: C 1047 ILE cc_start: 0.9528 (mt) cc_final: 0.9308 (mt) REVERT: C 1087 MET cc_start: 0.7868 (ptp) cc_final: 0.7105 (tpt) REVERT: C 1088 ASN cc_start: 0.8941 (m-40) cc_final: 0.8489 (m110) REVERT: C 1093 MET cc_start: 0.8172 (mtp) cc_final: 0.7919 (mtt) REVERT: C 1112 LEU cc_start: 0.8755 (tp) cc_final: 0.8264 (tt) REVERT: C 1122 PHE cc_start: 0.8922 (m-10) cc_final: 0.8657 (m-80) REVERT: C 1213 ASN cc_start: 0.8348 (m-40) cc_final: 0.7984 (m110) REVERT: C 1234 ILE cc_start: 0.8636 (mm) cc_final: 0.8411 (mm) REVERT: C 1260 TYR cc_start: 0.8492 (m-80) cc_final: 0.8181 (m-80) REVERT: D 329 GLU cc_start: 0.7449 (mt-10) cc_final: 0.7204 (mt-10) REVERT: D 475 ASN cc_start: 0.7317 (p0) cc_final: 0.6990 (p0) REVERT: D 504 LEU cc_start: 0.8868 (mt) cc_final: 0.8393 (tp) REVERT: D 701 ILE cc_start: 0.9078 (mm) cc_final: 0.8722 (mp) REVERT: D 757 PHE cc_start: 0.7835 (m-80) cc_final: 0.7510 (m-10) REVERT: D 765 ARG cc_start: 0.7730 (ttp80) cc_final: 0.7094 (ttm170) REVERT: D 924 THR cc_start: 0.9315 (m) cc_final: 0.9080 (p) REVERT: D 934 LEU cc_start: 0.9068 (mt) cc_final: 0.8803 (mt) REVERT: D 1203 GLU cc_start: 0.7532 (pp20) cc_final: 0.7236 (pp20) REVERT: D 1237 ASN cc_start: 0.8461 (t0) cc_final: 0.7833 (t0) REVERT: E 343 THR cc_start: 0.8684 (m) cc_final: 0.8478 (p) REVERT: E 605 THR cc_start: 0.8999 (m) cc_final: 0.8739 (p) REVERT: E 744 ASP cc_start: 0.7320 (t0) cc_final: 0.6602 (t70) REVERT: E 791 SER cc_start: 0.8896 (m) cc_final: 0.8668 (p) REVERT: E 849 VAL cc_start: 0.9286 (p) cc_final: 0.9075 (m) REVERT: E 864 LEU cc_start: 0.8592 (tp) cc_final: 0.8317 (tp) REVERT: E 1050 VAL cc_start: 0.8852 (t) cc_final: 0.8632 (t) REVERT: E 1237 ASN cc_start: 0.8730 (t0) cc_final: 0.8402 (t0) REVERT: E 1264 THR cc_start: 0.8963 (p) cc_final: 0.8719 (p) REVERT: H 70 THR cc_start: 0.8938 (t) cc_final: 0.8425 (p) REVERT: H 312 TYR cc_start: 0.8678 (m-80) cc_final: 0.8420 (m-80) REVERT: H 316 ARG cc_start: 0.8448 (ptm160) cc_final: 0.7591 (ptm-80) REVERT: H 849 VAL cc_start: 0.8300 (t) cc_final: 0.8042 (t) REVERT: H 930 THR cc_start: 0.8486 (m) cc_final: 0.8276 (p) REVERT: I 351 VAL cc_start: 0.8842 (t) cc_final: 0.8399 (t) REVERT: I 417 LEU cc_start: 0.8551 (mt) cc_final: 0.8221 (mp) REVERT: I 571 TYR cc_start: 0.7153 (m-80) cc_final: 0.6868 (m-80) REVERT: I 717 SER cc_start: 0.8068 (p) cc_final: 0.7853 (p) REVERT: I 930 THR cc_start: 0.8856 (m) cc_final: 0.8535 (p) REVERT: I 1111 PRO cc_start: 0.7773 (Cg_endo) cc_final: 0.7475 (Cg_exo) REVERT: I 1183 MET cc_start: 0.6768 (tpp) cc_final: 0.6565 (tpt) REVERT: J 253 ASP cc_start: 0.7402 (m-30) cc_final: 0.7192 (m-30) REVERT: J 297 LEU cc_start: 0.8852 (tp) cc_final: 0.8589 (tp) REVERT: J 328 SER cc_start: 0.9296 (t) cc_final: 0.8641 (p) REVERT: J 332 SER cc_start: 0.9180 (t) cc_final: 0.8802 (p) REVERT: J 348 GLU cc_start: 0.6011 (mt-10) cc_final: 0.5665 (mp0) REVERT: J 401 THR cc_start: 0.8103 (t) cc_final: 0.7877 (p) REVERT: J 482 SER cc_start: 0.7801 (p) cc_final: 0.7188 (m) REVERT: J 531 GLU cc_start: 0.7829 (tp30) cc_final: 0.7618 (tp30) REVERT: J 552 TYR cc_start: 0.6758 (m-80) cc_final: 0.6525 (m-80) REVERT: J 1036 VAL cc_start: 0.8058 (m) cc_final: 0.7814 (t) REVERT: J 1083 ASN cc_start: 0.8538 (OUTLIER) cc_final: 0.7616 (p0) REVERT: K 86 MET cc_start: 0.7778 (tpp) cc_final: 0.7571 (tpp) REVERT: K 359 SER cc_start: 0.9131 (t) cc_final: 0.8887 (t) REVERT: K 365 THR cc_start: 0.8862 (m) cc_final: 0.8330 (p) REVERT: K 598 LEU cc_start: 0.9253 (mt) cc_final: 0.9015 (mt) REVERT: K 860 CYS cc_start: 0.6210 (p) cc_final: 0.5646 (p) REVERT: K 1051 ASP cc_start: 0.6140 (OUTLIER) cc_final: 0.5194 (t70) REVERT: L 86 MET cc_start: 0.8292 (mmm) cc_final: 0.8069 (tpp) REVERT: L 98 LEU cc_start: 0.8463 (mt) cc_final: 0.8258 (mt) REVERT: L 109 ASP cc_start: 0.6860 (m-30) cc_final: 0.6609 (m-30) REVERT: L 327 LEU cc_start: 0.9365 (tp) cc_final: 0.9153 (tp) REVERT: L 379 MET cc_start: 0.8149 (ptp) cc_final: 0.7931 (ptp) REVERT: L 617 ASN cc_start: 0.8235 (m-40) cc_final: 0.7164 (m-40) REVERT: L 1034 PHE cc_start: 0.7106 (m-80) cc_final: 0.6828 (m-10) REVERT: L 1099 TYR cc_start: 0.6400 (m-80) cc_final: 0.5935 (m-80) REVERT: R 17 SER cc_start: 0.8577 (m) cc_final: 0.8128 (t) REVERT: R 46 LEU cc_start: 0.8837 (tp) cc_final: 0.8428 (tp) REVERT: R 76 ASP cc_start: 0.6553 (p0) cc_final: 0.5878 (p0) REVERT: R 79 ASN cc_start: 0.7870 (t0) cc_final: 0.7276 (t0) REVERT: R 91 ASP cc_start: 0.7299 (t0) cc_final: 0.7010 (t0) REVERT: R 145 ARG cc_start: 0.8471 (ttp80) cc_final: 0.8267 (ttp-170) REVERT: R 191 ARG cc_start: 0.8162 (ttp-170) cc_final: 0.7860 (ttm-80) REVERT: R 232 ASP cc_start: 0.8035 (t0) cc_final: 0.7537 (t0) REVERT: R 363 ARG cc_start: 0.8325 (mtp85) cc_final: 0.7778 (ttm110) REVERT: R 387 GLN cc_start: 0.8665 (tm-30) cc_final: 0.8446 (tm-30) REVERT: R 565 GLU cc_start: 0.5745 (OUTLIER) cc_final: 0.3970 (mt-10) REVERT: R 586 ILE cc_start: 0.8801 (mt) cc_final: 0.8437 (tt) REVERT: R 677 THR cc_start: 0.8887 (t) cc_final: 0.8628 (m) REVERT: R 755 LYS cc_start: 0.9002 (mtmt) cc_final: 0.8772 (mttp) REVERT: R 773 ILE cc_start: 0.8748 (mt) cc_final: 0.8246 (mt) REVERT: R 780 GLU cc_start: 0.7543 (tm-30) cc_final: 0.5759 (pt0) REVERT: R 809 SER cc_start: 0.8404 (m) cc_final: 0.8065 (p) REVERT: R 880 VAL cc_start: 0.8624 (m) cc_final: 0.7528 (t) REVERT: R 941 LYS cc_start: 0.8835 (mmtt) cc_final: 0.8588 (mmtm) REVERT: R 976 ASP cc_start: 0.7711 (m-30) cc_final: 0.6329 (m-30) REVERT: R 1034 MET cc_start: 0.7730 (ttp) cc_final: 0.7527 (ttm) REVERT: R 1036 GLU cc_start: 0.7297 (mm-30) cc_final: 0.6989 (mm-30) REVERT: R 1049 PHE cc_start: 0.8508 (m-80) cc_final: 0.8201 (m-80) REVERT: R 1052 LEU cc_start: 0.8113 (mp) cc_final: 0.7821 (mt) REVERT: R 1053 LEU cc_start: 0.8919 (tp) cc_final: 0.8677 (tp) REVERT: R 1147 MET cc_start: 0.8887 (mtm) cc_final: 0.8677 (mtp) REVERT: R 1158 LEU cc_start: 0.8884 (tp) cc_final: 0.8607 (tt) REVERT: R 1182 ASP cc_start: 0.7612 (m-30) cc_final: 0.7243 (t0) REVERT: U 39 ASP cc_start: 0.7972 (p0) cc_final: 0.7546 (t0) REVERT: U 45 ASP cc_start: 0.8172 (m-30) cc_final: 0.7965 (m-30) REVERT: U 142 MET cc_start: 0.8420 (mmm) cc_final: 0.8070 (mmm) REVERT: U 256 ASP cc_start: 0.7747 (m-30) cc_final: 0.7425 (m-30) REVERT: U 318 LEU cc_start: 0.9095 (mt) cc_final: 0.8758 (mt) REVERT: U 333 ILE cc_start: 0.8182 (pt) cc_final: 0.7706 (pt) REVERT: U 363 ASP cc_start: 0.8067 (p0) cc_final: 0.7775 (p0) REVERT: U 450 GLU cc_start: 0.7884 (tp30) cc_final: 0.7641 (tp30) REVERT: U 532 SER cc_start: 0.9020 (m) cc_final: 0.8818 (p) REVERT: U 536 ASN cc_start: 0.8902 (m-40) cc_final: 0.8644 (m110) REVERT: U 581 THR cc_start: 0.8598 (p) cc_final: 0.7912 (p) REVERT: U 604 LYS cc_start: 0.7703 (mttt) cc_final: 0.7117 (tttt) REVERT: U 669 VAL cc_start: 0.8324 (OUTLIER) cc_final: 0.8108 (p) REVERT: U 706 THR cc_start: 0.7583 (p) cc_final: 0.7052 (p) REVERT: U 709 TYR cc_start: 0.7369 (m-10) cc_final: 0.6983 (m-10) REVERT: a 221 THR cc_start: 0.9149 (m) cc_final: 0.8911 (p) REVERT: a 248 LEU cc_start: 0.8689 (tp) cc_final: 0.6640 (tp) REVERT: a 613 TYR cc_start: 0.8794 (m-80) cc_final: 0.8303 (m-80) REVERT: a 619 SER cc_start: 0.9215 (OUTLIER) cc_final: 0.9004 (p) REVERT: a 691 ILE cc_start: 0.8969 (mm) cc_final: 0.8741 (mt) REVERT: a 786 THR cc_start: 0.8548 (p) cc_final: 0.7666 (p) REVERT: a 839 ASP cc_start: 0.8154 (t0) cc_final: 0.7852 (t0) REVERT: a 901 TYR cc_start: 0.8028 (m-10) cc_final: 0.7818 (m-80) REVERT: a 917 ASN cc_start: 0.8182 (m-40) cc_final: 0.7879 (m-40) REVERT: a 921 ASP cc_start: 0.7008 (p0) cc_final: 0.6686 (p0) REVERT: a 924 THR cc_start: 0.9442 (m) cc_final: 0.9177 (p) REVERT: a 946 ASP cc_start: 0.6633 (p0) cc_final: 0.6244 (p0) REVERT: a 1123 ASN cc_start: 0.7963 (p0) cc_final: 0.7533 (p0) REVERT: a 1131 LYS cc_start: 0.8566 (tttp) cc_final: 0.8325 (ttpt) REVERT: a 1255 ASN cc_start: 0.7298 (m-40) cc_final: 0.6885 (m-40) REVERT: b 386 THR cc_start: 0.9160 (m) cc_final: 0.8848 (m) REVERT: b 471 ARG cc_start: 0.7902 (ttp-110) cc_final: 0.7306 (ttt90) REVERT: b 540 SER cc_start: 0.8732 (t) cc_final: 0.8493 (p) REVERT: b 552 ASP cc_start: 0.8476 (p0) cc_final: 0.8153 (p0) REVERT: b 656 MET cc_start: 0.8009 (mtp) cc_final: 0.7398 (mtp) REVERT: b 660 GLU cc_start: 0.6821 (pt0) cc_final: 0.6442 (pt0) REVERT: b 674 ARG cc_start: 0.8548 (tpp80) cc_final: 0.8062 (mmt90) REVERT: b 770 GLU cc_start: 0.7921 (mm-30) cc_final: 0.7397 (mm-30) REVERT: b 801 LYS cc_start: 0.9010 (ttpt) cc_final: 0.8650 (ttmt) REVERT: b 903 ASP cc_start: 0.8059 (t0) cc_final: 0.7815 (t0) REVERT: b 991 ASP cc_start: 0.8060 (t0) cc_final: 0.7844 (t0) REVERT: b 1110 PHE cc_start: 0.8512 (m-80) cc_final: 0.7972 (m-10) REVERT: b 1147 MET cc_start: 0.7857 (ppp) cc_final: 0.7445 (ppp) REVERT: c 387 GLU cc_start: 0.8007 (mm-30) cc_final: 0.7426 (tp30) REVERT: c 471 ARG cc_start: 0.7646 (mtp180) cc_final: 0.6883 (mtt-85) REVERT: c 490 TYR cc_start: 0.8681 (m-10) cc_final: 0.8132 (m-80) REVERT: c 497 TYR cc_start: 0.8733 (p90) cc_final: 0.8221 (p90) REVERT: c 505 MET cc_start: 0.8013 (mtp) cc_final: 0.7799 (mtt) REVERT: c 669 TYR cc_start: 0.7389 (m-10) cc_final: 0.7110 (m-10) REVERT: c 719 ILE cc_start: 0.9167 (tp) cc_final: 0.8946 (tp) REVERT: c 721 TYR cc_start: 0.8472 (p90) cc_final: 0.8007 (p90) REVERT: c 731 ASN cc_start: 0.8124 (m-40) cc_final: 0.7862 (m110) REVERT: c 773 LYS cc_start: 0.8267 (mttt) cc_final: 0.7528 (mttt) REVERT: c 825 MET cc_start: 0.8009 (mmm) cc_final: 0.7712 (mmp) REVERT: c 917 ASN cc_start: 0.8705 (m-40) cc_final: 0.8078 (m-40) REVERT: c 921 ASP cc_start: 0.7859 (m-30) cc_final: 0.7620 (m-30) REVERT: c 1045 ILE cc_start: 0.8998 (mt) cc_final: 0.8797 (mt) REVERT: c 1095 ARG cc_start: 0.8105 (ttt-90) cc_final: 0.7776 (ttp80) REVERT: c 1100 MET cc_start: 0.6614 (mmm) cc_final: 0.6127 (tpt) REVERT: c 1105 GLU cc_start: 0.7797 (tm-30) cc_final: 0.7402 (tm-30) REVERT: c 1262 TYR cc_start: 0.7328 (m-10) cc_final: 0.7115 (m-80) REVERT: d 251 ASP cc_start: 0.7231 (m-30) cc_final: 0.6497 (m-30) REVERT: d 324 MET cc_start: 0.7461 (mmt) cc_final: 0.7182 (mmm) REVERT: d 347 ARG cc_start: 0.7270 (ptp-170) cc_final: 0.6873 (mtm180) REVERT: d 406 MET cc_start: 0.8901 (mtm) cc_final: 0.8318 (mtp) REVERT: d 513 GLU cc_start: 0.8125 (mp0) cc_final: 0.7778 (mt-10) REVERT: d 519 ILE cc_start: 0.9332 (mt) cc_final: 0.9107 (mt) REVERT: d 558 ASN cc_start: 0.8263 (m-40) cc_final: 0.7908 (m-40) REVERT: d 669 TYR cc_start: 0.6907 (m-10) cc_final: 0.6574 (m-10) REVERT: d 777 ASP cc_start: 0.7593 (m-30) cc_final: 0.7332 (m-30) REVERT: d 894 ASP cc_start: 0.8895 (p0) cc_final: 0.8649 (p0) REVERT: d 903 ASP cc_start: 0.8232 (t0) cc_final: 0.7955 (t0) REVERT: d 972 SER cc_start: 0.9178 (t) cc_final: 0.8850 (t) REVERT: d 981 ASP cc_start: 0.7120 (m-30) cc_final: 0.6230 (m-30) REVERT: d 1116 GLN cc_start: 0.8526 (tt0) cc_final: 0.8155 (tt0) REVERT: d 1187 ASP cc_start: 0.7796 (m-30) cc_final: 0.6856 (m-30) REVERT: d 1206 ASP cc_start: 0.8076 (t0) cc_final: 0.7691 (t0) REVERT: d 1209 LEU cc_start: 0.9246 (tp) cc_final: 0.8941 (tp) REVERT: e 519 ILE cc_start: 0.8895 (mt) cc_final: 0.8691 (mt) REVERT: e 656 MET cc_start: 0.7276 (OUTLIER) cc_final: 0.6220 (mtm) REVERT: e 756 ASP cc_start: 0.8384 (t0) cc_final: 0.8174 (t70) REVERT: e 818 GLU cc_start: 0.5972 (mt-10) cc_final: 0.5492 (mt-10) REVERT: e 901 TYR cc_start: 0.8039 (m-80) cc_final: 0.7728 (m-80) REVERT: e 967 GLU cc_start: 0.7979 (tp30) cc_final: 0.7737 (tp30) REVERT: e 971 THR cc_start: 0.8994 (t) cc_final: 0.8713 (m) REVERT: e 991 ASP cc_start: 0.8461 (t0) cc_final: 0.8254 (t0) REVERT: e 999 ILE cc_start: 0.8821 (tt) cc_final: 0.8433 (tt) REVERT: e 1024 VAL cc_start: 0.9161 (t) cc_final: 0.8897 (t) REVERT: e 1049 ARG cc_start: 0.8384 (ttp-110) cc_final: 0.8140 (ttp-110) REVERT: e 1051 GLN cc_start: 0.8478 (tp40) cc_final: 0.8212 (tt0) REVERT: e 1094 ILE cc_start: 0.9437 (tt) cc_final: 0.9125 (tt) REVERT: e 1131 LYS cc_start: 0.8821 (tttt) cc_final: 0.8601 (ttpt) REVERT: e 1141 MET cc_start: 0.7829 (mtp) cc_final: 0.7562 (mtp) REVERT: e 1262 TYR cc_start: 0.7649 (m-80) cc_final: 0.7171 (m-10) outliers start: 164 outliers final: 34 residues processed: 7039 average time/residue: 1.4012 time to fit residues: 17539.5419 Evaluate side-chains 4601 residues out of total 17307 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 4560 time to evaluate : 13.817 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 54 LYS Chi-restraints excluded: chain 1 residue 125 THR Chi-restraints excluded: chain 1 residue 161 ILE Chi-restraints excluded: chain 2 residue 88 LYS Chi-restraints excluded: chain 2 residue 92 VAL Chi-restraints excluded: chain 2 residue 123 SER Chi-restraints excluded: chain 2 residue 125 THR Chi-restraints excluded: chain 2 residue 161 ILE Chi-restraints excluded: chain 2 residue 163 SER Chi-restraints excluded: chain 4 residue 8 THR Chi-restraints excluded: chain 4 residue 13 SER Chi-restraints excluded: chain 5 residue 8 THR Chi-restraints excluded: chain 5 residue 9 LYS Chi-restraints excluded: chain 5 residue 11 LYS Chi-restraints excluded: chain A residue 911 ASP Chi-restraints excluded: chain D residue 439 MET Chi-restraints excluded: chain D residue 446 GLU Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 103 ILE Chi-restraints excluded: chain J residue 645 VAL Chi-restraints excluded: chain J residue 1083 ASN Chi-restraints excluded: chain K residue 1051 ASP Chi-restraints excluded: chain L residue 141 THR Chi-restraints excluded: chain R residue 559 SER Chi-restraints excluded: chain R residue 565 GLU Chi-restraints excluded: chain R residue 568 ILE Chi-restraints excluded: chain R residue 864 GLN Chi-restraints excluded: chain R residue 894 THR Chi-restraints excluded: chain R residue 899 MET Chi-restraints excluded: chain U residue 130 VAL Chi-restraints excluded: chain U residue 143 THR Chi-restraints excluded: chain U residue 145 ILE Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain a residue 619 SER Chi-restraints excluded: chain b residue 1002 GLN Chi-restraints excluded: chain e residue 656 MET Chi-restraints excluded: chain e residue 661 THR Chi-restraints excluded: chain e residue 664 MET Chi-restraints excluded: chain e residue 668 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1969 random chunks: chunk 1662 optimal weight: 20.0000 chunk 1492 optimal weight: 7.9990 chunk 828 optimal weight: 8.9990 chunk 509 optimal weight: 9.9990 chunk 1006 optimal weight: 0.1980 chunk 797 optimal weight: 4.9990 chunk 1543 optimal weight: 0.0770 chunk 597 optimal weight: 9.9990 chunk 938 optimal weight: 7.9990 chunk 1148 optimal weight: 5.9990 chunk 1788 optimal weight: 6.9990 overall best weight: 3.6544 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 86 ASN 1 128 ASN 1 138 ASN 1 146 ASN ** 2 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 86 ASN 2 146 ASN 2 165 HIS ** 3 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 49 ASN 4 52 HIS ** 4 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 76 ASN 4 146 ASN 5 63 GLN A 340 ASN A 544 GLN A 704 GLN A 745 HIS A 774 ASN ** A1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1233 ASN B 331 ASN B 524 ASN B 654 ASN B 704 GLN B 710 HIS ** B 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1123 ASN B1255 ASN C 219 HIS C 313 ASN C 337 GLN C 382 HIS C 390 ASN C 502 ASN ** C 682 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 692 GLN C1123 ASN ** D 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 692 GLN D 763 ASN D 929 GLN D1036 ASN D1205 ASN D1255 ASN ** E 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 357 ASN E 380 GLN E 550 GLN E 692 GLN ** E 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 852 GLN E 919 GLN E 937 GLN E1107 ASN E1124 GLN H 395 GLN H 492 HIS I 108 HIS ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 521 HIS ** I 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1172 GLN ** J 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 229 ASN J 313 GLN J 535 GLN ** J 625 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 71 GLN K 399 GLN K 419 GLN K 492 HIS ** K 783 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 791 ASN L 108 HIS ** L 274 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 352 GLN L 385 GLN ** L 442 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 495 GLN L1031 GLN L1102 GLN ** R 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 827 ASN R 836 GLN ** R 864 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R1151 GLN U 46 GLN U 48 GLN ** U 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 664 HIS U 666 GLN ** U 690 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 234 GLN a 246 GLN a 278 GLN ** a 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 511 ASN ** a 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 558 ASN a 601 ASN a 625 ASN a1032 ASN a1075 HIS a1149 HIS ** a1213 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 278 GLN b 331 ASN b 704 GLN b 813 GLN b1002 GLN b1033 HIS b1088 ASN ** b1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 340 ASN c 360 HIS c 667 GLN ** c 787 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c1000 GLN c1025 GLN c1123 ASN ** d 199 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 375 HIS d 382 HIS d 527 ASN d 746 GLN d 787 GLN d 812 GLN ** d 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d1088 ASN d1213 ASN d1233 ASN e 278 GLN e 307 HIS e 360 HIS e 375 HIS e 731 ASN ** e 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e1188 HIS Total number of N/Q/H flips: 112 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8136 moved from start: 0.2575 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.105 160333 Z= 0.251 Angle : 0.627 9.811 219147 Z= 0.320 Chirality : 0.045 0.226 24832 Planarity : 0.005 0.077 28315 Dihedral : 5.999 174.752 21954 Min Nonbonded Distance : 1.982 Molprobity Statistics. All-atom Clashscore : 10.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.35 % Favored : 95.65 % Rotamer: Outliers : 3.82 % Allowed : 14.74 % Favored : 81.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.16 (0.06), residues: 19709 helix: 1.34 (0.07), residues: 6604 sheet: -0.31 (0.10), residues: 2605 loop : -1.02 (0.06), residues: 10500 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.001 TRP d 627 HIS 0.014 0.001 HIS D 230 PHE 0.037 0.002 PHE R 619 TYR 0.026 0.002 TYR A 909 ARG 0.009 0.001 ARG R 122 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5373 residues out of total 17307 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 661 poor density : 4712 time to evaluate : 13.122 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 77 ASP cc_start: 0.8368 (t0) cc_final: 0.7372 (t70) REVERT: 1 83 LYS cc_start: 0.8830 (ttpp) cc_final: 0.8514 (ttmm) REVERT: 1 88 LYS cc_start: 0.8483 (mtmt) cc_final: 0.8001 (mtmt) REVERT: 1 93 ASN cc_start: 0.8299 (t0) cc_final: 0.8079 (t0) REVERT: 1 146 ASN cc_start: 0.8813 (OUTLIER) cc_final: 0.8302 (m-40) REVERT: 2 74 LYS cc_start: 0.8713 (ttpt) cc_final: 0.8511 (ttpt) REVERT: 2 97 GLU cc_start: 0.8860 (tm-30) cc_final: 0.8451 (tm-30) REVERT: 2 101 GLU cc_start: 0.7515 (mt-10) cc_final: 0.7282 (mt-10) REVERT: 2 128 ASN cc_start: 0.8559 (t0) cc_final: 0.8146 (t0) REVERT: 2 146 ASN cc_start: 0.8875 (t160) cc_final: 0.8537 (t0) REVERT: 3 107 LYS cc_start: 0.8789 (ttmm) cc_final: 0.8501 (mttt) REVERT: 3 111 LYS cc_start: 0.8500 (tttp) cc_final: 0.8177 (ttpt) REVERT: 4 52 HIS cc_start: 0.8720 (m-70) cc_final: 0.8185 (m90) REVERT: 4 53 TYR cc_start: 0.8306 (t80) cc_final: 0.7904 (t80) REVERT: 4 54 LYS cc_start: 0.8607 (tptm) cc_final: 0.8181 (mmmm) REVERT: 4 108 LYS cc_start: 0.8905 (tptm) cc_final: 0.8676 (tptm) REVERT: 4 111 LYS cc_start: 0.7874 (tptt) cc_final: 0.7450 (tptt) REVERT: 4 129 ASN cc_start: 0.8714 (p0) cc_final: 0.8296 (p0) REVERT: 5 9 LYS cc_start: 0.3723 (OUTLIER) cc_final: 0.3121 (ttpp) REVERT: 5 74 LYS cc_start: 0.8600 (tttt) cc_final: 0.8381 (tttm) REVERT: 5 93 ASN cc_start: 0.8127 (t0) cc_final: 0.7733 (t0) REVERT: 5 112 ASP cc_start: 0.7987 (m-30) cc_final: 0.7755 (m-30) REVERT: 5 134 SER cc_start: 0.9042 (t) cc_final: 0.8565 (p) REVERT: A 215 GLU cc_start: 0.8129 (tp30) cc_final: 0.7690 (tp30) REVERT: A 364 GLU cc_start: 0.7679 (mt-10) cc_final: 0.7334 (mm-30) REVERT: A 452 GLU cc_start: 0.8723 (pt0) cc_final: 0.7983 (pt0) REVERT: A 502 ASN cc_start: 0.8247 (m-40) cc_final: 0.6818 (m-40) REVERT: A 825 MET cc_start: 0.8014 (ptp) cc_final: 0.7752 (ptp) REVERT: A 1154 ARG cc_start: 0.8339 (mtp180) cc_final: 0.7576 (ttt-90) REVERT: B 279 ASP cc_start: 0.6931 (OUTLIER) cc_final: 0.6680 (p0) REVERT: B 439 MET cc_start: 0.7491 (mmm) cc_final: 0.7218 (mmp) REVERT: B 440 MET cc_start: 0.7257 (mtm) cc_final: 0.7003 (mtm) REVERT: B 503 ARG cc_start: 0.8215 (mpt180) cc_final: 0.7936 (mpt180) REVERT: B 634 LEU cc_start: 0.9081 (mt) cc_final: 0.8812 (mt) REVERT: B 903 ASP cc_start: 0.8313 (t70) cc_final: 0.8036 (t0) REVERT: B 917 ASN cc_start: 0.8165 (m-40) cc_final: 0.7598 (m110) REVERT: B 1015 MET cc_start: 0.8925 (mmt) cc_final: 0.8476 (mmm) REVERT: B 1117 MET cc_start: 0.8611 (tpp) cc_final: 0.8395 (mmm) REVERT: B 1171 THR cc_start: 0.8860 (m) cc_final: 0.8374 (p) REVERT: B 1263 GLU cc_start: 0.6965 (pp20) cc_final: 0.6627 (pp20) REVERT: B 1271 VAL cc_start: 0.8924 (t) cc_final: 0.8626 (p) REVERT: C 230 HIS cc_start: 0.7029 (t-90) cc_final: 0.6740 (t-170) REVERT: C 342 GLU cc_start: 0.8208 (pp20) cc_final: 0.7689 (pp20) REVERT: C 362 LEU cc_start: 0.9296 (mt) cc_final: 0.8993 (mp) REVERT: C 429 ASN cc_start: 0.8477 (t0) cc_final: 0.8223 (t0) REVERT: C 518 GLN cc_start: 0.8835 (tp40) cc_final: 0.8537 (mm-40) REVERT: C 664 MET cc_start: 0.8466 (mmm) cc_final: 0.8264 (mmm) REVERT: C 707 GLU cc_start: 0.8182 (OUTLIER) cc_final: 0.7781 (mm-30) REVERT: C 709 ILE cc_start: 0.9318 (tp) cc_final: 0.9099 (tt) REVERT: C 788 SER cc_start: 0.8890 (m) cc_final: 0.8681 (p) REVERT: C 1029 GLU cc_start: 0.7679 (tt0) cc_final: 0.7475 (tt0) REVERT: C 1093 MET cc_start: 0.8413 (mtp) cc_final: 0.8033 (mtt) REVERT: C 1122 PHE cc_start: 0.8999 (m-10) cc_final: 0.8796 (m-80) REVERT: C 1147 MET cc_start: 0.8529 (tmm) cc_final: 0.8172 (tmm) REVERT: C 1174 SER cc_start: 0.8414 (OUTLIER) cc_final: 0.7981 (t) REVERT: C 1213 ASN cc_start: 0.8627 (m-40) cc_final: 0.8269 (m110) REVERT: C 1260 TYR cc_start: 0.8548 (m-80) cc_final: 0.8114 (m-80) REVERT: D 324 MET cc_start: 0.8187 (tpp) cc_final: 0.7927 (mmt) REVERT: D 513 GLU cc_start: 0.7927 (mt-10) cc_final: 0.7590 (mp0) REVERT: D 701 ILE cc_start: 0.9156 (mm) cc_final: 0.8840 (mp) REVERT: D 757 PHE cc_start: 0.8090 (m-80) cc_final: 0.7603 (m-10) REVERT: D 924 THR cc_start: 0.9367 (m) cc_final: 0.9113 (p) REVERT: D 1097 GLU cc_start: 0.8616 (pp20) cc_final: 0.7359 (pp20) REVERT: D 1203 GLU cc_start: 0.7781 (pp20) cc_final: 0.7322 (pp20) REVERT: D 1237 ASN cc_start: 0.8507 (t0) cc_final: 0.7894 (t0) REVERT: E 385 PHE cc_start: 0.8186 (m-10) cc_final: 0.7985 (m-10) REVERT: E 741 LEU cc_start: 0.9188 (mt) cc_final: 0.8985 (mt) REVERT: E 791 SER cc_start: 0.8981 (m) cc_final: 0.8749 (p) REVERT: E 1171 THR cc_start: 0.8879 (m) cc_final: 0.8394 (p) REVERT: E 1237 ASN cc_start: 0.8813 (t0) cc_final: 0.8492 (t0) REVERT: E 1264 THR cc_start: 0.8942 (p) cc_final: 0.8667 (p) REVERT: H 191 ASP cc_start: 0.8013 (p0) cc_final: 0.7709 (p0) REVERT: H 325 ARG cc_start: 0.8045 (ttm110) cc_final: 0.7838 (ttm-80) REVERT: H 577 ASP cc_start: 0.7364 (t0) cc_final: 0.7134 (t0) REVERT: H 614 MET cc_start: 0.6319 (tpp) cc_final: 0.6098 (tpp) REVERT: H 809 MET cc_start: 0.7913 (OUTLIER) cc_final: 0.7369 (mpp) REVERT: H 849 VAL cc_start: 0.8681 (t) cc_final: 0.8433 (t) REVERT: H 1183 MET cc_start: 0.6296 (mmm) cc_final: 0.5965 (mpp) REVERT: I 649 VAL cc_start: 0.9181 (OUTLIER) cc_final: 0.8860 (t) REVERT: I 809 MET cc_start: 0.7249 (ptt) cc_final: 0.6982 (ptp) REVERT: I 930 THR cc_start: 0.8888 (m) cc_final: 0.8495 (p) REVERT: I 1087 TRP cc_start: 0.8095 (m100) cc_final: 0.7856 (m100) REVERT: I 1183 MET cc_start: 0.6834 (tpp) cc_final: 0.6477 (mtp) REVERT: J 197 LYS cc_start: 0.8259 (mtpp) cc_final: 0.7939 (mtpp) REVERT: J 253 ASP cc_start: 0.7581 (m-30) cc_final: 0.7334 (m-30) REVERT: J 297 LEU cc_start: 0.8913 (tp) cc_final: 0.8622 (tp) REVERT: J 348 GLU cc_start: 0.6130 (mt-10) cc_final: 0.5799 (mp0) REVERT: J 377 LEU cc_start: 0.8340 (mt) cc_final: 0.8087 (mt) REVERT: J 482 SER cc_start: 0.7914 (p) cc_final: 0.7669 (m) REVERT: J 490 LEU cc_start: 0.9021 (mt) cc_final: 0.8658 (mt) REVERT: J 533 TRP cc_start: 0.8309 (t60) cc_final: 0.7873 (t60) REVERT: J 552 TYR cc_start: 0.7351 (m-80) cc_final: 0.6811 (m-80) REVERT: J 597 SER cc_start: 0.8949 (m) cc_final: 0.8723 (t) REVERT: J 809 MET cc_start: 0.7450 (OUTLIER) cc_final: 0.7245 (ptm) REVERT: J 1036 VAL cc_start: 0.8173 (m) cc_final: 0.7928 (t) REVERT: K 98 LEU cc_start: 0.8837 (mt) cc_final: 0.8467 (mt) REVERT: K 194 ASP cc_start: 0.7738 (m-30) cc_final: 0.7493 (m-30) REVERT: K 258 GLU cc_start: 0.8140 (tm-30) cc_final: 0.7714 (tm-30) REVERT: K 359 SER cc_start: 0.9277 (t) cc_final: 0.8996 (t) REVERT: K 365 THR cc_start: 0.8816 (m) cc_final: 0.8160 (p) REVERT: K 577 ASP cc_start: 0.7385 (t0) cc_final: 0.7149 (t0) REVERT: K 766 LYS cc_start: 0.9151 (OUTLIER) cc_final: 0.8948 (tppp) REVERT: K 860 CYS cc_start: 0.6415 (p) cc_final: 0.5773 (p) REVERT: K 910 LEU cc_start: 0.9544 (tp) cc_final: 0.9094 (tt) REVERT: K 1047 PHE cc_start: 0.6379 (m-80) cc_final: 0.6132 (m-80) REVERT: K 1051 ASP cc_start: 0.6025 (OUTLIER) cc_final: 0.4969 (t70) REVERT: K 1089 LEU cc_start: 0.8048 (OUTLIER) cc_final: 0.7762 (mt) REVERT: L 14 SER cc_start: 0.8229 (t) cc_final: 0.7973 (p) REVERT: L 86 MET cc_start: 0.8517 (mmm) cc_final: 0.8232 (tpp) REVERT: L 131 ASP cc_start: 0.8035 (t0) cc_final: 0.7600 (t0) REVERT: L 327 LEU cc_start: 0.9414 (tp) cc_final: 0.9164 (tp) REVERT: L 350 TYR cc_start: 0.7841 (p90) cc_final: 0.7605 (p90) REVERT: L 744 TYR cc_start: 0.7881 (p90) cc_final: 0.7362 (p90) REVERT: L 963 MET cc_start: 0.3998 (mtp) cc_final: 0.3640 (mtt) REVERT: R 17 SER cc_start: 0.8470 (m) cc_final: 0.8147 (t) REVERT: R 76 ASP cc_start: 0.7123 (p0) cc_final: 0.6878 (p0) REVERT: R 232 ASP cc_start: 0.7851 (t0) cc_final: 0.7488 (t0) REVERT: R 515 MET cc_start: 0.7273 (ptt) cc_final: 0.7029 (ptt) REVERT: R 529 MET cc_start: 0.8550 (ptp) cc_final: 0.8321 (ptp) REVERT: R 565 GLU cc_start: 0.5710 (OUTLIER) cc_final: 0.4628 (pt0) REVERT: R 582 ILE cc_start: 0.8606 (OUTLIER) cc_final: 0.8309 (tp) REVERT: R 780 GLU cc_start: 0.7467 (tm-30) cc_final: 0.6950 (tm-30) REVERT: R 804 GLU cc_start: 0.8319 (pp20) cc_final: 0.7632 (pp20) REVERT: R 941 LYS cc_start: 0.8812 (mmtt) cc_final: 0.8578 (mmtm) REVERT: R 965 GLU cc_start: 0.8265 (tp30) cc_final: 0.8056 (tp30) REVERT: R 969 GLN cc_start: 0.8643 (pt0) cc_final: 0.8403 (pt0) REVERT: R 985 LYS cc_start: 0.8629 (ptmt) cc_final: 0.8376 (ttpt) REVERT: R 1034 MET cc_start: 0.7890 (ttp) cc_final: 0.7547 (ttm) REVERT: R 1053 LEU cc_start: 0.9116 (tp) cc_final: 0.8847 (tp) REVERT: R 1147 MET cc_start: 0.8912 (mtm) cc_final: 0.8669 (mtp) REVERT: R 1174 ARG cc_start: 0.8362 (mtp85) cc_final: 0.8157 (mmm-85) REVERT: R 1243 GLU cc_start: 0.8423 (tp30) cc_final: 0.7707 (tp30) REVERT: U 39 ASP cc_start: 0.7990 (p0) cc_final: 0.7514 (t0) REVERT: U 45 ASP cc_start: 0.8186 (m-30) cc_final: 0.7864 (m-30) REVERT: U 142 MET cc_start: 0.8123 (mmm) cc_final: 0.7789 (mmm) REVERT: U 146 GLN cc_start: 0.7524 (mt0) cc_final: 0.7139 (mt0) REVERT: U 147 ASN cc_start: 0.9006 (m-40) cc_final: 0.8502 (m-40) REVERT: U 293 TYR cc_start: 0.8001 (m-80) cc_final: 0.7656 (m-80) REVERT: U 451 GLN cc_start: 0.8508 (pp30) cc_final: 0.8276 (pp30) REVERT: U 532 SER cc_start: 0.9052 (m) cc_final: 0.8718 (p) REVERT: U 536 ASN cc_start: 0.8865 (m-40) cc_final: 0.8550 (m110) REVERT: U 604 LYS cc_start: 0.7764 (mttt) cc_final: 0.7164 (tttt) REVERT: U 668 ILE cc_start: 0.9124 (mt) cc_final: 0.8922 (mp) REVERT: U 709 TYR cc_start: 0.7449 (m-10) cc_final: 0.7026 (m-10) REVERT: a 221 THR cc_start: 0.9150 (m) cc_final: 0.8928 (p) REVERT: a 381 ASP cc_start: 0.8053 (t0) cc_final: 0.7758 (t70) REVERT: a 521 ARG cc_start: 0.8316 (mtm-85) cc_final: 0.7874 (mtm110) REVERT: a 613 TYR cc_start: 0.8839 (m-80) cc_final: 0.8509 (m-80) REVERT: a 841 ASP cc_start: 0.7290 (t0) cc_final: 0.6931 (t0) REVERT: a 917 ASN cc_start: 0.8358 (m-40) cc_final: 0.7952 (m-40) REVERT: a 921 ASP cc_start: 0.7575 (p0) cc_final: 0.7290 (p0) REVERT: a 924 THR cc_start: 0.9489 (m) cc_final: 0.9202 (p) REVERT: a 946 ASP cc_start: 0.6748 (p0) cc_final: 0.6362 (p0) REVERT: a 948 TYR cc_start: 0.6232 (m-80) cc_final: 0.5727 (m-10) REVERT: a 1093 MET cc_start: 0.8253 (mmm) cc_final: 0.7699 (mmm) REVERT: a 1131 LYS cc_start: 0.8585 (tttp) cc_final: 0.8278 (ttpt) REVERT: b 329 GLU cc_start: 0.7760 (tp30) cc_final: 0.7553 (tp30) REVERT: b 364 GLU cc_start: 0.8043 (mt-10) cc_final: 0.7817 (mt-10) REVERT: b 444 MET cc_start: 0.7755 (ttm) cc_final: 0.7537 (ttt) REVERT: b 471 ARG cc_start: 0.8174 (ttp-110) cc_final: 0.7332 (ttt90) REVERT: b 650 MET cc_start: 0.8450 (mmm) cc_final: 0.8249 (mmp) REVERT: b 656 MET cc_start: 0.8049 (mtp) cc_final: 0.7541 (mtp) REVERT: b 660 GLU cc_start: 0.6813 (pt0) cc_final: 0.6430 (pt0) REVERT: b 818 GLU cc_start: 0.7802 (mp0) cc_final: 0.7517 (mp0) REVERT: b 978 ASP cc_start: 0.8090 (t0) cc_final: 0.7812 (t0) REVERT: b 994 MET cc_start: 0.8828 (ppp) cc_final: 0.8562 (ppp) REVERT: b 995 THR cc_start: 0.9304 (m) cc_final: 0.8957 (p) REVERT: b 1110 PHE cc_start: 0.8569 (m-80) cc_final: 0.8112 (m-10) REVERT: b 1168 GLU cc_start: 0.8404 (mm-30) cc_final: 0.8050 (mm-30) REVERT: c 323 ILE cc_start: 0.9339 (mm) cc_final: 0.8688 (mt) REVERT: c 368 ASP cc_start: 0.7882 (OUTLIER) cc_final: 0.7407 (m-30) REVERT: c 387 GLU cc_start: 0.8198 (mm-30) cc_final: 0.7643 (mp0) REVERT: c 444 MET cc_start: 0.8253 (ttp) cc_final: 0.7770 (ttt) REVERT: c 449 ASP cc_start: 0.7579 (p0) cc_final: 0.7285 (p0) REVERT: c 471 ARG cc_start: 0.7974 (mtp180) cc_final: 0.7427 (ttt90) REVERT: c 474 ILE cc_start: 0.8594 (tp) cc_final: 0.8320 (tt) REVERT: c 490 TYR cc_start: 0.8789 (m-10) cc_final: 0.8078 (m-80) REVERT: c 497 TYR cc_start: 0.8900 (p90) cc_final: 0.8410 (p90) REVERT: c 518 GLN cc_start: 0.8736 (tp40) cc_final: 0.8530 (tp-100) REVERT: c 539 ILE cc_start: 0.9414 (mm) cc_final: 0.9145 (mm) REVERT: c 721 TYR cc_start: 0.8507 (p90) cc_final: 0.8065 (p90) REVERT: c 804 LYS cc_start: 0.8354 (mtmt) cc_final: 0.8126 (mtmt) REVERT: c 859 GLN cc_start: 0.8045 (OUTLIER) cc_final: 0.7842 (mm-40) REVERT: c 921 ASP cc_start: 0.8058 (m-30) cc_final: 0.7780 (m-30) REVERT: c 994 MET cc_start: 0.7687 (ppp) cc_final: 0.7296 (ppp) REVERT: c 1100 MET cc_start: 0.6714 (mmm) cc_final: 0.6191 (tpt) REVERT: c 1118 ASN cc_start: 0.8853 (OUTLIER) cc_final: 0.8394 (p0) REVERT: c 1123 ASN cc_start: 0.8421 (OUTLIER) cc_final: 0.8140 (t0) REVERT: c 1144 TYR cc_start: 0.8927 (p90) cc_final: 0.8709 (p90) REVERT: c 1216 SER cc_start: 0.8639 (p) cc_final: 0.8399 (t) REVERT: c 1260 TYR cc_start: 0.8895 (m-80) cc_final: 0.8455 (m-80) REVERT: d 248 LEU cc_start: 0.9157 (tp) cc_final: 0.8592 (tp) REVERT: d 331 ASN cc_start: 0.8185 (m-40) cc_final: 0.7835 (m-40) REVERT: d 387 GLU cc_start: 0.7873 (tp30) cc_final: 0.7393 (tp30) REVERT: d 406 MET cc_start: 0.8979 (mtm) cc_final: 0.8386 (mtp) REVERT: d 444 MET cc_start: 0.8748 (ttp) cc_final: 0.8497 (ttt) REVERT: d 471 ARG cc_start: 0.5687 (mtt-85) cc_final: 0.5485 (mmt180) REVERT: d 513 GLU cc_start: 0.8325 (mp0) cc_final: 0.7983 (mt-10) REVERT: d 519 ILE cc_start: 0.9296 (mt) cc_final: 0.9028 (mt) REVERT: d 558 ASN cc_start: 0.8260 (m-40) cc_final: 0.7864 (m-40) REVERT: d 777 ASP cc_start: 0.7636 (m-30) cc_final: 0.7426 (m-30) REVERT: d 981 ASP cc_start: 0.7256 (m-30) cc_final: 0.6986 (m-30) REVERT: d 1206 ASP cc_start: 0.8200 (t0) cc_final: 0.7914 (t0) REVERT: d 1209 LEU cc_start: 0.9228 (tp) cc_final: 0.8878 (tp) REVERT: d 1260 TYR cc_start: 0.8641 (m-80) cc_final: 0.8358 (m-80) REVERT: e 381 ASP cc_start: 0.7897 (t0) cc_final: 0.7506 (t70) REVERT: e 439 MET cc_start: 0.8480 (ptp) cc_final: 0.7824 (ptt) REVERT: e 464 ARG cc_start: 0.8044 (mtm-85) cc_final: 0.7814 (mtp85) REVERT: e 466 MET cc_start: 0.7482 (tmm) cc_final: 0.7252 (tmm) REVERT: e 780 ARG cc_start: 0.7858 (mtp-110) cc_final: 0.7451 (ttp80) REVERT: e 818 GLU cc_start: 0.6219 (mt-10) cc_final: 0.5560 (mt-10) REVERT: e 901 TYR cc_start: 0.8177 (m-80) cc_final: 0.7696 (m-80) REVERT: e 967 GLU cc_start: 0.8000 (tp30) cc_final: 0.7751 (tp30) REVERT: e 971 THR cc_start: 0.9184 (t) cc_final: 0.8833 (m) REVERT: e 991 ASP cc_start: 0.8515 (t0) cc_final: 0.8294 (t0) REVERT: e 1044 ASP cc_start: 0.8344 (OUTLIER) cc_final: 0.7919 (p0) REVERT: e 1262 TYR cc_start: 0.7845 (m-80) cc_final: 0.7212 (m-10) outliers start: 661 outliers final: 441 residues processed: 5034 average time/residue: 1.2554 time to fit residues: 11259.6725 Evaluate side-chains 4641 residues out of total 17307 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 459 poor density : 4182 time to evaluate : 12.994 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 67 GLU Chi-restraints excluded: chain 1 residue 92 VAL Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 114 GLU Chi-restraints excluded: chain 1 residue 125 THR Chi-restraints excluded: chain 1 residue 146 ASN Chi-restraints excluded: chain 1 residue 161 ILE Chi-restraints excluded: chain 2 residue 62 VAL Chi-restraints excluded: chain 2 residue 66 THR Chi-restraints excluded: chain 2 residue 68 SER Chi-restraints excluded: chain 2 residue 71 LEU Chi-restraints excluded: chain 2 residue 92 VAL Chi-restraints excluded: chain 2 residue 136 SER Chi-restraints excluded: chain 2 residue 163 SER Chi-restraints excluded: chain 3 residue 49 ASN Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 120 VAL Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 3 residue 151 SER Chi-restraints excluded: chain 4 residue 8 THR Chi-restraints excluded: chain 4 residue 86 ASN Chi-restraints excluded: chain 4 residue 146 ASN Chi-restraints excluded: chain 4 residue 151 SER Chi-restraints excluded: chain 5 residue 8 THR Chi-restraints excluded: chain 5 residue 9 LYS Chi-restraints excluded: chain 5 residue 48 SER Chi-restraints excluded: chain 5 residue 50 CYS Chi-restraints excluded: chain 5 residue 83 LYS Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 127 ILE Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 220 ILE Chi-restraints excluded: chain A residue 232 ILE Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 244 THR Chi-restraints excluded: chain A residue 256 VAL Chi-restraints excluded: chain A residue 314 VAL Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 346 VAL Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 366 VAL Chi-restraints excluded: chain A residue 520 ILE Chi-restraints excluded: chain A residue 525 ILE Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain A residue 549 LEU Chi-restraints excluded: chain A residue 609 ASP Chi-restraints excluded: chain A residue 632 LEU Chi-restraints excluded: chain A residue 638 LEU Chi-restraints excluded: chain A residue 661 THR Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 774 ASN Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 905 ILE Chi-restraints excluded: chain A residue 911 ASP Chi-restraints excluded: chain A residue 938 ILE Chi-restraints excluded: chain A residue 941 THR Chi-restraints excluded: chain A residue 1044 ASP Chi-restraints excluded: chain A residue 1055 LEU Chi-restraints excluded: chain A residue 1119 THR Chi-restraints excluded: chain A residue 1203 GLU Chi-restraints excluded: chain A residue 1239 ASP Chi-restraints excluded: chain A residue 1255 ASN Chi-restraints excluded: chain A residue 1264 THR Chi-restraints excluded: chain A residue 1268 THR Chi-restraints excluded: chain B residue 244 THR Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 304 ILE Chi-restraints excluded: chain B residue 314 VAL Chi-restraints excluded: chain B residue 324 MET Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 383 THR Chi-restraints excluded: chain B residue 492 THR Chi-restraints excluded: chain B residue 501 VAL Chi-restraints excluded: chain B residue 559 THR Chi-restraints excluded: chain B residue 612 SER Chi-restraints excluded: chain B residue 651 THR Chi-restraints excluded: chain B residue 760 GLU Chi-restraints excluded: chain B residue 841 ASP Chi-restraints excluded: chain B residue 878 ASP Chi-restraints excluded: chain B residue 923 ILE Chi-restraints excluded: chain B residue 938 ILE Chi-restraints excluded: chain B residue 1080 ASP Chi-restraints excluded: chain B residue 1249 GLU Chi-restraints excluded: chain B residue 1255 ASN Chi-restraints excluded: chain B residue 1264 THR Chi-restraints excluded: chain C residue 225 SER Chi-restraints excluded: chain C residue 247 LEU Chi-restraints excluded: chain C residue 304 ILE Chi-restraints excluded: chain C residue 312 SER Chi-restraints excluded: chain C residue 367 LEU Chi-restraints excluded: chain C residue 501 VAL Chi-restraints excluded: chain C residue 502 ASN Chi-restraints excluded: chain C residue 525 ILE Chi-restraints excluded: chain C residue 577 ILE Chi-restraints excluded: chain C residue 604 VAL Chi-restraints excluded: chain C residue 697 ILE Chi-restraints excluded: chain C residue 707 GLU Chi-restraints excluded: chain C residue 754 THR Chi-restraints excluded: chain C residue 760 GLU Chi-restraints excluded: chain C residue 802 LEU Chi-restraints excluded: chain C residue 841 ASP Chi-restraints excluded: chain C residue 870 THR Chi-restraints excluded: chain C residue 908 MET Chi-restraints excluded: chain C residue 922 VAL Chi-restraints excluded: chain C residue 923 ILE Chi-restraints excluded: chain C residue 934 LEU Chi-restraints excluded: chain C residue 938 ILE Chi-restraints excluded: chain C residue 980 SER Chi-restraints excluded: chain C residue 1065 LEU Chi-restraints excluded: chain C residue 1141 MET Chi-restraints excluded: chain C residue 1174 SER Chi-restraints excluded: chain C residue 1189 ASP Chi-restraints excluded: chain C residue 1211 CYS Chi-restraints excluded: chain C residue 1239 ASP Chi-restraints excluded: chain C residue 1255 ASN Chi-restraints excluded: chain D residue 293 GLN Chi-restraints excluded: chain D residue 439 MET Chi-restraints excluded: chain D residue 446 GLU Chi-restraints excluded: chain D residue 492 THR Chi-restraints excluded: chain D residue 502 ASN Chi-restraints excluded: chain D residue 522 VAL Chi-restraints excluded: chain D residue 532 ILE Chi-restraints excluded: chain D residue 566 SER Chi-restraints excluded: chain D residue 577 ILE Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 611 SER Chi-restraints excluded: chain D residue 751 THR Chi-restraints excluded: chain D residue 857 ILE Chi-restraints excluded: chain D residue 868 ASN Chi-restraints excluded: chain D residue 869 THR Chi-restraints excluded: chain D residue 873 VAL Chi-restraints excluded: chain D residue 925 CYS Chi-restraints excluded: chain D residue 982 MET Chi-restraints excluded: chain D residue 984 LEU Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1065 LEU Chi-restraints excluded: chain D residue 1081 CYS Chi-restraints excluded: chain D residue 1102 VAL Chi-restraints excluded: chain D residue 1177 SER Chi-restraints excluded: chain D residue 1229 VAL Chi-restraints excluded: chain D residue 1236 THR Chi-restraints excluded: chain D residue 1268 THR Chi-restraints excluded: chain E residue 315 ASP Chi-restraints excluded: chain E residue 334 LEU Chi-restraints excluded: chain E residue 450 VAL Chi-restraints excluded: chain E residue 477 THR Chi-restraints excluded: chain E residue 541 VAL Chi-restraints excluded: chain E residue 595 LEU Chi-restraints excluded: chain E residue 607 VAL Chi-restraints excluded: chain E residue 661 THR Chi-restraints excluded: chain E residue 745 HIS Chi-restraints excluded: chain E residue 760 GLU Chi-restraints excluded: chain E residue 792 SER Chi-restraints excluded: chain E residue 817 VAL Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 869 THR Chi-restraints excluded: chain E residue 1040 ILE Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1132 THR Chi-restraints excluded: chain E residue 1186 SER Chi-restraints excluded: chain E residue 1189 ASP Chi-restraints excluded: chain E residue 1192 SER Chi-restraints excluded: chain E residue 1203 GLU Chi-restraints excluded: chain E residue 1270 VAL Chi-restraints excluded: chain H residue 34 LEU Chi-restraints excluded: chain H residue 103 ILE Chi-restraints excluded: chain H residue 125 SER Chi-restraints excluded: chain H residue 226 LYS Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 408 ASP Chi-restraints excluded: chain H residue 429 ILE Chi-restraints excluded: chain H residue 586 ASP Chi-restraints excluded: chain H residue 751 VAL Chi-restraints excluded: chain H residue 791 ASN Chi-restraints excluded: chain H residue 809 MET Chi-restraints excluded: chain H residue 836 ILE Chi-restraints excluded: chain H residue 837 LEU Chi-restraints excluded: chain H residue 889 MET Chi-restraints excluded: chain H residue 980 THR Chi-restraints excluded: chain H residue 993 LEU Chi-restraints excluded: chain H residue 1076 VAL Chi-restraints excluded: chain H residue 1088 SER Chi-restraints excluded: chain H residue 1285 THR Chi-restraints excluded: chain I residue 84 GLN Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 237 THR Chi-restraints excluded: chain I residue 285 LEU Chi-restraints excluded: chain I residue 492 HIS Chi-restraints excluded: chain I residue 586 ASP Chi-restraints excluded: chain I residue 596 GLU Chi-restraints excluded: chain I residue 620 THR Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 697 VAL Chi-restraints excluded: chain I residue 755 THR Chi-restraints excluded: chain I residue 860 CYS Chi-restraints excluded: chain I residue 892 LEU Chi-restraints excluded: chain I residue 963 MET Chi-restraints excluded: chain I residue 1018 ILE Chi-restraints excluded: chain I residue 1042 LEU Chi-restraints excluded: chain J residue 19 GLU Chi-restraints excluded: chain J residue 22 THR Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 100 ILE Chi-restraints excluded: chain J residue 292 VAL Chi-restraints excluded: chain J residue 356 ASP Chi-restraints excluded: chain J residue 366 GLN Chi-restraints excluded: chain J residue 370 VAL Chi-restraints excluded: chain J residue 389 ASP Chi-restraints excluded: chain J residue 402 ILE Chi-restraints excluded: chain J residue 553 ASP Chi-restraints excluded: chain J residue 579 ASP Chi-restraints excluded: chain J residue 631 ILE Chi-restraints excluded: chain J residue 645 VAL Chi-restraints excluded: chain J residue 648 ASN Chi-restraints excluded: chain J residue 751 VAL Chi-restraints excluded: chain J residue 755 THR Chi-restraints excluded: chain J residue 772 LEU Chi-restraints excluded: chain J residue 775 ILE Chi-restraints excluded: chain J residue 809 MET Chi-restraints excluded: chain J residue 823 ASP Chi-restraints excluded: chain J residue 879 THR Chi-restraints excluded: chain J residue 921 VAL Chi-restraints excluded: chain J residue 927 ASN Chi-restraints excluded: chain J residue 961 SER Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 149 THR Chi-restraints excluded: chain K residue 277 THR Chi-restraints excluded: chain K residue 314 LEU Chi-restraints excluded: chain K residue 342 THR Chi-restraints excluded: chain K residue 389 ASP Chi-restraints excluded: chain K residue 403 ASP Chi-restraints excluded: chain K residue 440 ASP Chi-restraints excluded: chain K residue 482 SER Chi-restraints excluded: chain K residue 492 HIS Chi-restraints excluded: chain K residue 601 SER Chi-restraints excluded: chain K residue 641 ILE Chi-restraints excluded: chain K residue 670 VAL Chi-restraints excluded: chain K residue 766 LYS Chi-restraints excluded: chain K residue 782 VAL Chi-restraints excluded: chain K residue 980 THR Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain K residue 1051 ASP Chi-restraints excluded: chain K residue 1089 LEU Chi-restraints excluded: chain L residue 141 THR Chi-restraints excluded: chain L residue 176 ASN Chi-restraints excluded: chain L residue 220 VAL Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 305 SER Chi-restraints excluded: chain L residue 413 MET Chi-restraints excluded: chain L residue 415 SER Chi-restraints excluded: chain L residue 582 VAL Chi-restraints excluded: chain L residue 670 VAL Chi-restraints excluded: chain L residue 751 VAL Chi-restraints excluded: chain L residue 798 ILE Chi-restraints excluded: chain L residue 854 THR Chi-restraints excluded: chain L residue 1031 GLN Chi-restraints excluded: chain R residue 26 VAL Chi-restraints excluded: chain R residue 85 THR Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 181 LEU Chi-restraints excluded: chain R residue 217 LEU Chi-restraints excluded: chain R residue 229 LEU Chi-restraints excluded: chain R residue 248 SER Chi-restraints excluded: chain R residue 256 ILE Chi-restraints excluded: chain R residue 263 SER Chi-restraints excluded: chain R residue 297 LEU Chi-restraints excluded: chain R residue 316 LEU Chi-restraints excluded: chain R residue 345 SER Chi-restraints excluded: chain R residue 431 LEU Chi-restraints excluded: chain R residue 467 ARG Chi-restraints excluded: chain R residue 564 ILE Chi-restraints excluded: chain R residue 565 GLU Chi-restraints excluded: chain R residue 568 ILE Chi-restraints excluded: chain R residue 582 ILE Chi-restraints excluded: chain R residue 625 SER Chi-restraints excluded: chain R residue 635 VAL Chi-restraints excluded: chain R residue 719 LEU Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 761 SER Chi-restraints excluded: chain R residue 827 ASN Chi-restraints excluded: chain R residue 842 SER Chi-restraints excluded: chain R residue 894 THR Chi-restraints excluded: chain R residue 899 MET Chi-restraints excluded: chain R residue 1003 ILE Chi-restraints excluded: chain R residue 1012 VAL Chi-restraints excluded: chain R residue 1180 VAL Chi-restraints excluded: chain R residue 1183 THR Chi-restraints excluded: chain R residue 1203 ASP Chi-restraints excluded: chain R residue 1238 VAL Chi-restraints excluded: chain U residue 10 VAL Chi-restraints excluded: chain U residue 58 ASP Chi-restraints excluded: chain U residue 99 ASP Chi-restraints excluded: chain U residue 120 GLN Chi-restraints excluded: chain U residue 130 VAL Chi-restraints excluded: chain U residue 143 THR Chi-restraints excluded: chain U residue 223 ILE Chi-restraints excluded: chain U residue 257 MET Chi-restraints excluded: chain U residue 259 ASN Chi-restraints excluded: chain U residue 321 HIS Chi-restraints excluded: chain U residue 327 ILE Chi-restraints excluded: chain U residue 372 ILE Chi-restraints excluded: chain U residue 488 HIS Chi-restraints excluded: chain U residue 551 ILE Chi-restraints excluded: chain U residue 566 GLU Chi-restraints excluded: chain U residue 605 LEU Chi-restraints excluded: chain U residue 618 ILE Chi-restraints excluded: chain U residue 652 ILE Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 700 PHE Chi-restraints excluded: chain a residue 256 VAL Chi-restraints excluded: chain a residue 288 SER Chi-restraints excluded: chain a residue 294 SER Chi-restraints excluded: chain a residue 331 ASN Chi-restraints excluded: chain a residue 366 VAL Chi-restraints excluded: chain a residue 450 VAL Chi-restraints excluded: chain a residue 516 ILE Chi-restraints excluded: chain a residue 547 SER Chi-restraints excluded: chain a residue 550 GLN Chi-restraints excluded: chain a residue 556 ILE Chi-restraints excluded: chain a residue 584 SER Chi-restraints excluded: chain a residue 622 SER Chi-restraints excluded: chain a residue 687 CYS Chi-restraints excluded: chain a residue 888 SER Chi-restraints excluded: chain a residue 905 ILE Chi-restraints excluded: chain a residue 935 VAL Chi-restraints excluded: chain a residue 1057 SER Chi-restraints excluded: chain a residue 1132 THR Chi-restraints excluded: chain a residue 1189 ASP Chi-restraints excluded: chain a residue 1268 THR Chi-restraints excluded: chain b residue 219 HIS Chi-restraints excluded: chain b residue 252 THR Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 336 LYS Chi-restraints excluded: chain b residue 338 LEU Chi-restraints excluded: chain b residue 366 VAL Chi-restraints excluded: chain b residue 393 SER Chi-restraints excluded: chain b residue 416 VAL Chi-restraints excluded: chain b residue 423 VAL Chi-restraints excluded: chain b residue 425 SER Chi-restraints excluded: chain b residue 454 SER Chi-restraints excluded: chain b residue 522 VAL Chi-restraints excluded: chain b residue 547 SER Chi-restraints excluded: chain b residue 556 ILE Chi-restraints excluded: chain b residue 589 SER Chi-restraints excluded: chain b residue 610 ASP Chi-restraints excluded: chain b residue 612 SER Chi-restraints excluded: chain b residue 661 THR Chi-restraints excluded: chain b residue 670 THR Chi-restraints excluded: chain b residue 754 THR Chi-restraints excluded: chain b residue 850 THR Chi-restraints excluded: chain b residue 869 THR Chi-restraints excluded: chain b residue 945 VAL Chi-restraints excluded: chain b residue 946 ASP Chi-restraints excluded: chain b residue 1130 ILE Chi-restraints excluded: chain b residue 1189 ASP Chi-restraints excluded: chain b residue 1243 THR Chi-restraints excluded: chain b residue 1257 VAL Chi-restraints excluded: chain b residue 1264 THR Chi-restraints excluded: chain c residue 247 LEU Chi-restraints excluded: chain c residue 251 ASP Chi-restraints excluded: chain c residue 252 THR Chi-restraints excluded: chain c residue 336 LYS Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 346 VAL Chi-restraints excluded: chain c residue 368 ASP Chi-restraints excluded: chain c residue 460 SER Chi-restraints excluded: chain c residue 556 ILE Chi-restraints excluded: chain c residue 680 THR Chi-restraints excluded: chain c residue 770 GLU Chi-restraints excluded: chain c residue 822 ILE Chi-restraints excluded: chain c residue 826 LEU Chi-restraints excluded: chain c residue 858 THR Chi-restraints excluded: chain c residue 859 GLN Chi-restraints excluded: chain c residue 863 SER Chi-restraints excluded: chain c residue 946 ASP Chi-restraints excluded: chain c residue 1019 VAL Chi-restraints excluded: chain c residue 1027 THR Chi-restraints excluded: chain c residue 1046 ILE Chi-restraints excluded: chain c residue 1064 ASP Chi-restraints excluded: chain c residue 1084 SER Chi-restraints excluded: chain c residue 1118 ASN Chi-restraints excluded: chain c residue 1123 ASN Chi-restraints excluded: chain c residue 1185 SER Chi-restraints excluded: chain c residue 1197 GLN Chi-restraints excluded: chain c residue 1200 ILE Chi-restraints excluded: chain d residue 224 ILE Chi-restraints excluded: chain d residue 252 THR Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 276 VAL Chi-restraints excluded: chain d residue 287 THR Chi-restraints excluded: chain d residue 302 SER Chi-restraints excluded: chain d residue 306 VAL Chi-restraints excluded: chain d residue 328 THR Chi-restraints excluded: chain d residue 366 VAL Chi-restraints excluded: chain d residue 386 THR Chi-restraints excluded: chain d residue 405 ILE Chi-restraints excluded: chain d residue 417 SER Chi-restraints excluded: chain d residue 441 ASN Chi-restraints excluded: chain d residue 460 SER Chi-restraints excluded: chain d residue 479 ILE Chi-restraints excluded: chain d residue 480 GLU Chi-restraints excluded: chain d residue 491 VAL Chi-restraints excluded: chain d residue 557 SER Chi-restraints excluded: chain d residue 570 THR Chi-restraints excluded: chain d residue 638 LEU Chi-restraints excluded: chain d residue 679 SER Chi-restraints excluded: chain d residue 754 THR Chi-restraints excluded: chain d residue 787 GLN Chi-restraints excluded: chain d residue 806 MET Chi-restraints excluded: chain d residue 850 THR Chi-restraints excluded: chain d residue 859 GLN Chi-restraints excluded: chain d residue 863 SER Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 930 THR Chi-restraints excluded: chain d residue 958 SER Chi-restraints excluded: chain d residue 975 THR Chi-restraints excluded: chain d residue 1052 SER Chi-restraints excluded: chain d residue 1070 ASP Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1189 ASP Chi-restraints excluded: chain d residue 1220 ILE Chi-restraints excluded: chain d residue 1234 ILE Chi-restraints excluded: chain d residue 1257 VAL Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 275 GLN Chi-restraints excluded: chain e residue 276 VAL Chi-restraints excluded: chain e residue 287 THR Chi-restraints excluded: chain e residue 366 VAL Chi-restraints excluded: chain e residue 417 SER Chi-restraints excluded: chain e residue 445 SER Chi-restraints excluded: chain e residue 480 GLU Chi-restraints excluded: chain e residue 532 ILE Chi-restraints excluded: chain e residue 556 ILE Chi-restraints excluded: chain e residue 557 SER Chi-restraints excluded: chain e residue 585 ASN Chi-restraints excluded: chain e residue 619 SER Chi-restraints excluded: chain e residue 639 THR Chi-restraints excluded: chain e residue 661 THR Chi-restraints excluded: chain e residue 662 ILE Chi-restraints excluded: chain e residue 668 ILE Chi-restraints excluded: chain e residue 670 THR Chi-restraints excluded: chain e residue 731 ASN Chi-restraints excluded: chain e residue 752 THR Chi-restraints excluded: chain e residue 770 GLU Chi-restraints excluded: chain e residue 822 ILE Chi-restraints excluded: chain e residue 858 THR Chi-restraints excluded: chain e residue 886 LEU Chi-restraints excluded: chain e residue 888 SER Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 928 VAL Chi-restraints excluded: chain e residue 935 VAL Chi-restraints excluded: chain e residue 1008 THR Chi-restraints excluded: chain e residue 1044 ASP Chi-restraints excluded: chain e residue 1161 ASN Chi-restraints excluded: chain e residue 1185 SER Chi-restraints excluded: chain e residue 1200 ILE Chi-restraints excluded: chain e residue 1229 VAL Chi-restraints excluded: chain e residue 1251 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1969 random chunks: chunk 993 optimal weight: 0.6980 chunk 554 optimal weight: 10.0000 chunk 1488 optimal weight: 9.9990 chunk 1217 optimal weight: 20.0000 chunk 493 optimal weight: 0.7980 chunk 1791 optimal weight: 0.8980 chunk 1935 optimal weight: 5.9990 chunk 1595 optimal weight: 5.9990 chunk 1776 optimal weight: 8.9990 chunk 610 optimal weight: 10.0000 chunk 1437 optimal weight: 7.9990 overall best weight: 2.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 86 ASN ** 1 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 138 ASN ** 2 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 141 ASN ** 3 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 49 ASN 4 146 ASN 4 147 GLN ** 5 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 704 GLN A1036 ASN A1088 ASN A1205 ASN A1233 ASN B 415 ASN B 524 ASN B 544 GLN ** B 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1116 GLN B1255 ASN C 278 GLN ** C 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 682 HIS C 710 HIS ** D 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 763 ASN D 929 GLN ** D1197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1205 ASN ** E 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 585 ASN ** E1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1025 GLN H 284 HIS H 395 GLN I 492 HIS ** I 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 158 GLN ** J 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 419 GLN J 625 HIS K 158 GLN ** K 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 419 GLN K 492 HIS K 783 GLN K 791 ASN L 108 HIS ** L 274 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 385 GLN ** L 442 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 439 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 583 ASN R 732 GLN R 836 GLN R1151 GLN ** U 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 441 HIS ** U 494 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 513 GLN a 278 GLN ** a 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 558 ASN a 601 ASN a 937 GLN a1032 ASN b 206 HIS b 331 ASN b 749 ASN b1033 HIS ** b1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 340 ASN ** c 787 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 199 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 524 ASN d 787 GLN ** d 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 313 ASN e 373 ASN ** e 731 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 787 GLN ** e1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e1188 HIS Total number of N/Q/H flips: 59 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8169 moved from start: 0.3062 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 160333 Z= 0.210 Angle : 0.593 11.317 219147 Z= 0.299 Chirality : 0.044 0.314 24832 Planarity : 0.005 0.074 28315 Dihedral : 5.721 173.298 21916 Min Nonbonded Distance : 1.963 Molprobity Statistics. All-atom Clashscore : 10.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.00 % Favored : 96.00 % Rotamer: Outliers : 3.99 % Allowed : 17.90 % Favored : 78.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.11 (0.06), residues: 19709 helix: 1.45 (0.07), residues: 6578 sheet: -0.35 (0.10), residues: 2587 loop : -1.00 (0.06), residues: 10544 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRP J1130 HIS 0.011 0.001 HIS H 284 PHE 0.028 0.001 PHE B 588 TYR 0.020 0.001 TYR b 407 ARG 0.010 0.001 ARG I 269 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5063 residues out of total 17307 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 690 poor density : 4373 time to evaluate : 13.724 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 121 THR cc_start: 0.9125 (m) cc_final: 0.8754 (p) REVERT: 2 63 GLN cc_start: 0.8921 (tt0) cc_final: 0.8692 (tt0) REVERT: 2 74 LYS cc_start: 0.8789 (ttpt) cc_final: 0.8546 (ttpt) REVERT: 2 75 ASN cc_start: 0.8355 (t0) cc_final: 0.8038 (t0) REVERT: 2 97 GLU cc_start: 0.8848 (tm-30) cc_final: 0.8294 (tm-30) REVERT: 2 101 GLU cc_start: 0.7582 (mt-10) cc_final: 0.7255 (mt-10) REVERT: 2 146 ASN cc_start: 0.9016 (t160) cc_final: 0.8617 (t0) REVERT: 3 11 LYS cc_start: 0.8586 (ttmt) cc_final: 0.8325 (ttmt) REVERT: 3 101 GLU cc_start: 0.8096 (mt-10) cc_final: 0.7854 (tt0) REVERT: 3 111 LYS cc_start: 0.8515 (tttp) cc_final: 0.8207 (ttpt) REVERT: 3 164 LYS cc_start: 0.9448 (OUTLIER) cc_final: 0.9006 (mtmm) REVERT: 4 52 HIS cc_start: 0.8713 (m-70) cc_final: 0.8148 (m90) REVERT: 4 53 TYR cc_start: 0.8452 (t80) cc_final: 0.8031 (t80) REVERT: 4 54 LYS cc_start: 0.8628 (tptm) cc_final: 0.8257 (mmmm) REVERT: 4 88 LYS cc_start: 0.9056 (ptpt) cc_final: 0.8578 (ptpp) REVERT: 4 111 LYS cc_start: 0.7802 (tptt) cc_final: 0.7336 (tptt) REVERT: 4 129 ASN cc_start: 0.8929 (p0) cc_final: 0.8347 (p0) REVERT: 4 132 GLU cc_start: 0.7709 (tt0) cc_final: 0.7363 (tt0) REVERT: 5 9 LYS cc_start: 0.4206 (OUTLIER) cc_final: 0.3887 (ttpp) REVERT: 5 74 LYS cc_start: 0.8648 (tttt) cc_final: 0.8441 (tttm) REVERT: 5 88 LYS cc_start: 0.8428 (mtmt) cc_final: 0.7966 (mttp) REVERT: 5 93 ASN cc_start: 0.8133 (t0) cc_final: 0.7769 (t0) REVERT: 5 134 SER cc_start: 0.9117 (t) cc_final: 0.7910 (p) REVERT: A 215 GLU cc_start: 0.8251 (tp30) cc_final: 0.7773 (tp30) REVERT: A 255 LEU cc_start: 0.9439 (mm) cc_final: 0.9203 (mt) REVERT: A 364 GLU cc_start: 0.7680 (mt-10) cc_final: 0.7323 (mm-30) REVERT: A 403 TYR cc_start: 0.8927 (m-80) cc_final: 0.8597 (m-80) REVERT: A 533 GLN cc_start: 0.7546 (tm-30) cc_final: 0.7261 (tm-30) REVERT: A 660 GLU cc_start: 0.6958 (tt0) cc_final: 0.6600 (tt0) REVERT: A 825 MET cc_start: 0.8185 (ptp) cc_final: 0.7438 (ptp) REVERT: A 946 ASP cc_start: 0.8138 (p0) cc_final: 0.7856 (p0) REVERT: A 985 GLU cc_start: 0.7929 (mp0) cc_final: 0.7719 (mp0) REVERT: A 1154 ARG cc_start: 0.8396 (mtp180) cc_final: 0.7412 (ttt-90) REVERT: B 279 ASP cc_start: 0.6822 (OUTLIER) cc_final: 0.6588 (p0) REVERT: B 806 MET cc_start: 0.8523 (mmt) cc_final: 0.8178 (mmt) REVERT: B 903 ASP cc_start: 0.8246 (t70) cc_final: 0.7975 (t0) REVERT: B 913 GLU cc_start: 0.6968 (mm-30) cc_final: 0.6579 (mm-30) REVERT: B 917 ASN cc_start: 0.8146 (m-40) cc_final: 0.7630 (m110) REVERT: B 1015 MET cc_start: 0.8938 (mmt) cc_final: 0.8029 (tpt) REVERT: B 1117 MET cc_start: 0.8525 (tpp) cc_final: 0.8313 (mmm) REVERT: B 1182 VAL cc_start: 0.9096 (t) cc_final: 0.8895 (m) REVERT: B 1263 GLU cc_start: 0.7030 (pp20) cc_final: 0.6654 (pp20) REVERT: C 230 HIS cc_start: 0.6918 (t-90) cc_final: 0.6669 (t-170) REVERT: C 342 GLU cc_start: 0.8234 (pp20) cc_final: 0.7732 (pp20) REVERT: C 362 LEU cc_start: 0.9300 (mt) cc_final: 0.9010 (mp) REVERT: C 429 ASN cc_start: 0.8649 (t0) cc_final: 0.8361 (t0) REVERT: C 438 GLN cc_start: 0.8431 (tp40) cc_final: 0.8090 (tp40) REVERT: C 518 GLN cc_start: 0.8848 (tp40) cc_final: 0.8522 (mm-40) REVERT: C 707 GLU cc_start: 0.8165 (OUTLIER) cc_final: 0.7772 (mm-30) REVERT: C 709 ILE cc_start: 0.9349 (tp) cc_final: 0.9087 (tt) REVERT: C 948 TYR cc_start: 0.8376 (m-80) cc_final: 0.7345 (m-80) REVERT: C 997 LEU cc_start: 0.9089 (mt) cc_final: 0.8829 (mp) REVERT: C 1093 MET cc_start: 0.8487 (mtp) cc_final: 0.8213 (mtt) REVERT: C 1101 MET cc_start: 0.5651 (pmm) cc_final: 0.5097 (pmm) REVERT: C 1147 MET cc_start: 0.8590 (tmm) cc_final: 0.8217 (tmm) REVERT: C 1174 SER cc_start: 0.8412 (OUTLIER) cc_final: 0.7977 (t) REVERT: C 1213 ASN cc_start: 0.8593 (m-40) cc_final: 0.8184 (m110) REVERT: C 1260 TYR cc_start: 0.8527 (m-80) cc_final: 0.8045 (m-80) REVERT: D 513 GLU cc_start: 0.8005 (mt-10) cc_final: 0.7619 (mp0) REVERT: D 701 ILE cc_start: 0.9159 (mm) cc_final: 0.8767 (mp) REVERT: D 770 GLU cc_start: 0.7482 (mm-30) cc_final: 0.7238 (mm-30) REVERT: D 924 THR cc_start: 0.9361 (m) cc_final: 0.9122 (p) REVERT: D 978 ASP cc_start: 0.8149 (t0) cc_final: 0.7771 (t0) REVERT: D 1097 GLU cc_start: 0.8617 (pp20) cc_final: 0.7360 (pp20) REVERT: D 1203 GLU cc_start: 0.7732 (pp20) cc_final: 0.7256 (pp20) REVERT: D 1206 ASP cc_start: 0.8139 (OUTLIER) cc_final: 0.7779 (m-30) REVERT: D 1237 ASN cc_start: 0.8506 (t0) cc_final: 0.7874 (t0) REVERT: E 818 GLU cc_start: 0.7990 (pp20) cc_final: 0.7667 (pp20) REVERT: E 1015 MET cc_start: 0.8425 (tpp) cc_final: 0.7860 (tpt) REVERT: E 1237 ASN cc_start: 0.8846 (t0) cc_final: 0.8547 (t0) REVERT: H 191 ASP cc_start: 0.8029 (p0) cc_final: 0.7658 (p0) REVERT: H 577 ASP cc_start: 0.7383 (t0) cc_final: 0.7130 (t0) REVERT: H 809 MET cc_start: 0.7901 (OUTLIER) cc_final: 0.7415 (mpp) REVERT: H 1016 MET cc_start: 0.7367 (tpp) cc_final: 0.7041 (mmp) REVERT: H 1183 MET cc_start: 0.6301 (mmm) cc_final: 0.6088 (mpp) REVERT: I 20 THR cc_start: 0.8867 (p) cc_final: 0.7990 (t) REVERT: I 349 ARG cc_start: 0.8244 (mtp-110) cc_final: 0.7377 (mtt180) REVERT: I 413 MET cc_start: 0.8209 (OUTLIER) cc_final: 0.7846 (mmm) REVERT: I 649 VAL cc_start: 0.9160 (OUTLIER) cc_final: 0.8822 (t) REVERT: I 809 MET cc_start: 0.7271 (ptt) cc_final: 0.6999 (ptp) REVERT: J 197 LYS cc_start: 0.8262 (mtpp) cc_final: 0.7944 (mtpp) REVERT: J 297 LEU cc_start: 0.8877 (tp) cc_final: 0.8634 (tp) REVERT: J 348 GLU cc_start: 0.6488 (mt-10) cc_final: 0.6070 (mp0) REVERT: J 490 LEU cc_start: 0.8982 (mt) cc_final: 0.8616 (mt) REVERT: J 533 TRP cc_start: 0.8361 (t60) cc_final: 0.7893 (t60) REVERT: J 552 TYR cc_start: 0.7268 (m-80) cc_final: 0.6692 (m-80) REVERT: J 597 SER cc_start: 0.9023 (m) cc_final: 0.8778 (t) REVERT: J 647 ASN cc_start: 0.7820 (p0) cc_final: 0.7616 (p0) REVERT: J 699 ASP cc_start: 0.7855 (p0) cc_final: 0.7176 (p0) REVERT: J 1019 MET cc_start: 0.5625 (mmm) cc_final: 0.5331 (tpt) REVERT: J 1036 VAL cc_start: 0.8248 (m) cc_final: 0.7933 (t) REVERT: J 1061 LEU cc_start: 0.8150 (tp) cc_final: 0.7924 (tp) REVERT: K 182 ASP cc_start: 0.8236 (t0) cc_final: 0.7348 (t0) REVERT: K 258 GLU cc_start: 0.8081 (tm-30) cc_final: 0.7735 (tm-30) REVERT: K 325 ARG cc_start: 0.8027 (ttm-80) cc_final: 0.7679 (ttm-80) REVERT: K 359 SER cc_start: 0.9308 (t) cc_final: 0.9017 (t) REVERT: K 365 THR cc_start: 0.8801 (m) cc_final: 0.8145 (p) REVERT: K 413 MET cc_start: 0.7877 (OUTLIER) cc_final: 0.7565 (ttm) REVERT: K 530 ILE cc_start: 0.8730 (mp) cc_final: 0.7914 (mp) REVERT: K 577 ASP cc_start: 0.7288 (t0) cc_final: 0.7073 (t0) REVERT: K 766 LYS cc_start: 0.9221 (OUTLIER) cc_final: 0.8955 (tppp) REVERT: K 860 CYS cc_start: 0.6692 (p) cc_final: 0.6022 (p) REVERT: K 910 LEU cc_start: 0.9526 (tp) cc_final: 0.9249 (tt) REVERT: K 989 ARG cc_start: 0.8343 (OUTLIER) cc_final: 0.8017 (mtp180) REVERT: K 1051 ASP cc_start: 0.5946 (OUTLIER) cc_final: 0.4995 (t70) REVERT: L 86 MET cc_start: 0.8568 (mmm) cc_final: 0.8296 (tpp) REVERT: L 131 ASP cc_start: 0.7977 (t0) cc_final: 0.7560 (t0) REVERT: L 327 LEU cc_start: 0.9413 (tp) cc_final: 0.9166 (tp) REVERT: L 350 TYR cc_start: 0.7836 (p90) cc_final: 0.7628 (p90) REVERT: L 587 ASP cc_start: 0.7328 (t0) cc_final: 0.7092 (t0) REVERT: L 744 TYR cc_start: 0.7934 (p90) cc_final: 0.7363 (p90) REVERT: L 963 MET cc_start: 0.3909 (mtp) cc_final: 0.3647 (mtt) REVERT: R 17 SER cc_start: 0.8563 (m) cc_final: 0.8202 (t) REVERT: R 76 ASP cc_start: 0.6938 (p0) cc_final: 0.6719 (p0) REVERT: R 459 ARG cc_start: 0.6634 (ttm110) cc_final: 0.6105 (ttm-80) REVERT: R 512 ASP cc_start: 0.8403 (OUTLIER) cc_final: 0.7639 (p0) REVERT: R 515 MET cc_start: 0.7263 (ptt) cc_final: 0.6812 (ptt) REVERT: R 565 GLU cc_start: 0.5709 (OUTLIER) cc_final: 0.4664 (pt0) REVERT: R 662 ARG cc_start: 0.8033 (tpp80) cc_final: 0.7236 (ttm110) REVERT: R 804 GLU cc_start: 0.8385 (pp20) cc_final: 0.7729 (pp20) REVERT: R 941 LYS cc_start: 0.8860 (mmtt) cc_final: 0.8636 (mmtm) REVERT: R 985 LYS cc_start: 0.8641 (ptmt) cc_final: 0.8347 (ttpt) REVERT: R 1034 MET cc_start: 0.8009 (ttp) cc_final: 0.7680 (ttm) REVERT: R 1052 LEU cc_start: 0.8691 (mt) cc_final: 0.8457 (mt) REVERT: U 39 ASP cc_start: 0.8022 (p0) cc_final: 0.7773 (p0) REVERT: U 45 ASP cc_start: 0.8197 (m-30) cc_final: 0.7840 (m-30) REVERT: U 52 ASP cc_start: 0.7850 (p0) cc_final: 0.7302 (p0) REVERT: U 96 ASP cc_start: 0.8517 (p0) cc_final: 0.8244 (p0) REVERT: U 147 ASN cc_start: 0.9034 (m-40) cc_final: 0.8510 (m110) REVERT: U 293 TYR cc_start: 0.7862 (m-80) cc_final: 0.7576 (m-80) REVERT: U 436 ILE cc_start: 0.8803 (mm) cc_final: 0.8298 (mp) REVERT: U 437 MET cc_start: 0.7909 (mmm) cc_final: 0.7307 (mmm) REVERT: U 457 GLU cc_start: 0.7386 (OUTLIER) cc_final: 0.7123 (tm-30) REVERT: U 532 SER cc_start: 0.9150 (m) cc_final: 0.8615 (p) REVERT: U 536 ASN cc_start: 0.8862 (m-40) cc_final: 0.8559 (m110) REVERT: U 604 LYS cc_start: 0.7757 (mttt) cc_final: 0.7146 (tttt) REVERT: U 625 GLU cc_start: 0.7677 (tp30) cc_final: 0.7366 (mm-30) REVERT: U 669 VAL cc_start: 0.8485 (OUTLIER) cc_final: 0.8285 (p) REVERT: U 709 TYR cc_start: 0.7364 (m-10) cc_final: 0.6973 (m-10) REVERT: a 221 THR cc_start: 0.9241 (m) cc_final: 0.8986 (p) REVERT: a 290 TYR cc_start: 0.7694 (m-80) cc_final: 0.7289 (m-80) REVERT: a 613 TYR cc_start: 0.8860 (m-80) cc_final: 0.8572 (m-80) REVERT: a 856 THR cc_start: 0.8185 (p) cc_final: 0.7863 (p) REVERT: a 917 ASN cc_start: 0.8285 (m-40) cc_final: 0.7892 (m-40) REVERT: a 921 ASP cc_start: 0.7506 (p0) cc_final: 0.7225 (p0) REVERT: a 924 THR cc_start: 0.9510 (m) cc_final: 0.9244 (p) REVERT: a 946 ASP cc_start: 0.6640 (p0) cc_final: 0.6365 (p0) REVERT: a 1093 MET cc_start: 0.8290 (mmm) cc_final: 0.8042 (mmm) REVERT: a 1131 LYS cc_start: 0.8589 (tttp) cc_final: 0.8370 (ttpt) REVERT: b 329 GLU cc_start: 0.7792 (tp30) cc_final: 0.7558 (tp30) REVERT: b 364 GLU cc_start: 0.8127 (mt-10) cc_final: 0.7898 (mt-10) REVERT: b 471 ARG cc_start: 0.8176 (ttp-110) cc_final: 0.7310 (ttt90) REVERT: b 650 MET cc_start: 0.8451 (mmm) cc_final: 0.8237 (mmp) REVERT: b 656 MET cc_start: 0.8053 (mtp) cc_final: 0.7514 (mtp) REVERT: b 660 GLU cc_start: 0.6856 (pt0) cc_final: 0.6487 (pt0) REVERT: b 674 ARG cc_start: 0.8190 (mmt-90) cc_final: 0.7871 (mmt90) REVERT: b 818 GLU cc_start: 0.7759 (mp0) cc_final: 0.7395 (mp0) REVERT: b 994 MET cc_start: 0.8904 (ppp) cc_final: 0.8702 (ppp) REVERT: b 1044 ASP cc_start: 0.6946 (p0) cc_final: 0.6700 (p0) REVERT: b 1064 ASP cc_start: 0.6598 (OUTLIER) cc_final: 0.5562 (m-30) REVERT: b 1065 LEU cc_start: 0.9397 (OUTLIER) cc_final: 0.9033 (pp) REVERT: b 1110 PHE cc_start: 0.8614 (m-80) cc_final: 0.8293 (m-10) REVERT: b 1168 GLU cc_start: 0.8457 (mm-30) cc_final: 0.8075 (mm-30) REVERT: b 1207 ARG cc_start: 0.8625 (ptm-80) cc_final: 0.8195 (ttp80) REVERT: c 232 ILE cc_start: 0.9362 (mp) cc_final: 0.9131 (mt) REVERT: c 368 ASP cc_start: 0.7986 (OUTLIER) cc_final: 0.7635 (m-30) REVERT: c 471 ARG cc_start: 0.8044 (mtp180) cc_final: 0.7622 (ttt90) REVERT: c 490 TYR cc_start: 0.8762 (m-10) cc_final: 0.8002 (m-10) REVERT: c 539 ILE cc_start: 0.9428 (mm) cc_final: 0.9105 (mm) REVERT: c 543 LEU cc_start: 0.9437 (OUTLIER) cc_final: 0.9163 (mm) REVERT: c 669 TYR cc_start: 0.6700 (m-10) cc_final: 0.6408 (m-10) REVERT: c 804 LYS cc_start: 0.8204 (mtmt) cc_final: 0.7984 (mtmt) REVERT: c 859 GLN cc_start: 0.8079 (OUTLIER) cc_final: 0.7841 (mm-40) REVERT: c 921 ASP cc_start: 0.8108 (m-30) cc_final: 0.7859 (m-30) REVERT: c 994 MET cc_start: 0.7739 (ppp) cc_final: 0.7177 (ppp) REVERT: c 1100 MET cc_start: 0.6611 (mmm) cc_final: 0.6149 (tpt) REVERT: d 248 LEU cc_start: 0.9077 (tp) cc_final: 0.8819 (tp) REVERT: d 406 MET cc_start: 0.8986 (mtm) cc_final: 0.8375 (mtp) REVERT: d 444 MET cc_start: 0.8810 (ttp) cc_final: 0.8533 (ttt) REVERT: d 513 GLU cc_start: 0.8390 (mp0) cc_final: 0.7786 (mt-10) REVERT: d 519 ILE cc_start: 0.9320 (mt) cc_final: 0.9055 (mt) REVERT: d 558 ASN cc_start: 0.8210 (m-40) cc_final: 0.7818 (m-40) REVERT: d 777 ASP cc_start: 0.7658 (m-30) cc_final: 0.7398 (m-30) REVERT: d 903 ASP cc_start: 0.8189 (t0) cc_final: 0.7873 (t0) REVERT: d 981 ASP cc_start: 0.7216 (m-30) cc_final: 0.6848 (m-30) REVERT: d 1116 GLN cc_start: 0.8477 (tt0) cc_final: 0.8021 (tt0) REVERT: d 1206 ASP cc_start: 0.8307 (t0) cc_final: 0.8084 (t0) REVERT: d 1260 TYR cc_start: 0.8690 (m-80) cc_final: 0.8264 (m-80) REVERT: e 439 MET cc_start: 0.8422 (ptp) cc_final: 0.7789 (ptt) REVERT: e 464 ARG cc_start: 0.8040 (mtm-85) cc_final: 0.7801 (mtp85) REVERT: e 818 GLU cc_start: 0.6286 (mt-10) cc_final: 0.5645 (mt-10) REVERT: e 901 TYR cc_start: 0.8309 (m-80) cc_final: 0.8072 (m-80) REVERT: e 967 GLU cc_start: 0.8028 (tp30) cc_final: 0.7771 (tp30) REVERT: e 971 THR cc_start: 0.9238 (t) cc_final: 0.8883 (m) REVERT: e 985 GLU cc_start: 0.7607 (OUTLIER) cc_final: 0.7389 (mp0) REVERT: e 991 ASP cc_start: 0.8580 (t0) cc_final: 0.8354 (t0) REVERT: e 1044 ASP cc_start: 0.8362 (OUTLIER) cc_final: 0.7907 (p0) REVERT: e 1262 TYR cc_start: 0.7943 (m-80) cc_final: 0.7255 (m-10) outliers start: 690 outliers final: 475 residues processed: 4704 average time/residue: 1.3147 time to fit residues: 11149.2659 Evaluate side-chains 4526 residues out of total 17307 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 499 poor density : 4027 time to evaluate : 12.975 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 67 GLU Chi-restraints excluded: chain 1 residue 92 VAL Chi-restraints excluded: chain 1 residue 101 GLU Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 125 THR Chi-restraints excluded: chain 1 residue 161 ILE Chi-restraints excluded: chain 2 residue 62 VAL Chi-restraints excluded: chain 2 residue 66 THR Chi-restraints excluded: chain 2 residue 68 SER Chi-restraints excluded: chain 2 residue 71 LEU Chi-restraints excluded: chain 2 residue 92 VAL Chi-restraints excluded: chain 2 residue 117 LYS Chi-restraints excluded: chain 2 residue 136 SER Chi-restraints excluded: chain 2 residue 163 SER Chi-restraints excluded: chain 3 residue 49 ASN Chi-restraints excluded: chain 3 residue 117 LYS Chi-restraints excluded: chain 3 residue 120 VAL Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 3 residue 151 SER Chi-restraints excluded: chain 3 residue 164 LYS Chi-restraints excluded: chain 4 residue 8 THR Chi-restraints excluded: chain 4 residue 86 ASN Chi-restraints excluded: chain 4 residue 125 THR Chi-restraints excluded: chain 4 residue 151 SER Chi-restraints excluded: chain 5 residue 9 LYS Chi-restraints excluded: chain 5 residue 59 ILE Chi-restraints excluded: chain 5 residue 83 LYS Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 127 ILE Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 244 THR Chi-restraints excluded: chain A residue 256 VAL Chi-restraints excluded: chain A residue 298 GLU Chi-restraints excluded: chain A residue 314 VAL Chi-restraints excluded: chain A residue 346 VAL Chi-restraints excluded: chain A residue 353 MET Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 520 ILE Chi-restraints excluded: chain A residue 525 ILE Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain A residue 542 LEU Chi-restraints excluded: chain A residue 549 LEU Chi-restraints excluded: chain A residue 563 VAL Chi-restraints excluded: chain A residue 607 VAL Chi-restraints excluded: chain A residue 610 ASP Chi-restraints excluded: chain A residue 632 LEU Chi-restraints excluded: chain A residue 638 LEU Chi-restraints excluded: chain A residue 651 THR Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 911 ASP Chi-restraints excluded: chain A residue 923 ILE Chi-restraints excluded: chain A residue 941 THR Chi-restraints excluded: chain A residue 1030 VAL Chi-restraints excluded: chain A residue 1044 ASP Chi-restraints excluded: chain A residue 1055 LEU Chi-restraints excluded: chain A residue 1119 THR Chi-restraints excluded: chain A residue 1190 ILE Chi-restraints excluded: chain A residue 1203 GLU Chi-restraints excluded: chain A residue 1216 SER Chi-restraints excluded: chain A residue 1239 ASP Chi-restraints excluded: chain A residue 1255 ASN Chi-restraints excluded: chain B residue 244 THR Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 304 ILE Chi-restraints excluded: chain B residue 370 LEU Chi-restraints excluded: chain B residue 383 THR Chi-restraints excluded: chain B residue 454 SER Chi-restraints excluded: chain B residue 492 THR Chi-restraints excluded: chain B residue 501 VAL Chi-restraints excluded: chain B residue 559 THR Chi-restraints excluded: chain B residue 604 VAL Chi-restraints excluded: chain B residue 612 SER Chi-restraints excluded: chain B residue 616 ASP Chi-restraints excluded: chain B residue 624 GLU Chi-restraints excluded: chain B residue 651 THR Chi-restraints excluded: chain B residue 760 GLU Chi-restraints excluded: chain B residue 822 ILE Chi-restraints excluded: chain B residue 841 ASP Chi-restraints excluded: chain B residue 878 ASP Chi-restraints excluded: chain B residue 938 ILE Chi-restraints excluded: chain B residue 994 MET Chi-restraints excluded: chain B residue 1059 LEU Chi-restraints excluded: chain B residue 1080 ASP Chi-restraints excluded: chain B residue 1203 GLU Chi-restraints excluded: chain B residue 1249 GLU Chi-restraints excluded: chain B residue 1264 THR Chi-restraints excluded: chain C residue 264 THR Chi-restraints excluded: chain C residue 280 VAL Chi-restraints excluded: chain C residue 306 VAL Chi-restraints excluded: chain C residue 367 LEU Chi-restraints excluded: chain C residue 444 MET Chi-restraints excluded: chain C residue 525 ILE Chi-restraints excluded: chain C residue 535 VAL Chi-restraints excluded: chain C residue 562 THR Chi-restraints excluded: chain C residue 604 VAL Chi-restraints excluded: chain C residue 610 ASP Chi-restraints excluded: chain C residue 697 ILE Chi-restraints excluded: chain C residue 707 GLU Chi-restraints excluded: chain C residue 754 THR Chi-restraints excluded: chain C residue 760 GLU Chi-restraints excluded: chain C residue 776 VAL Chi-restraints excluded: chain C residue 786 THR Chi-restraints excluded: chain C residue 802 LEU Chi-restraints excluded: chain C residue 864 LEU Chi-restraints excluded: chain C residue 865 SER Chi-restraints excluded: chain C residue 875 LEU Chi-restraints excluded: chain C residue 922 VAL Chi-restraints excluded: chain C residue 923 ILE Chi-restraints excluded: chain C residue 934 LEU Chi-restraints excluded: chain C residue 938 ILE Chi-restraints excluded: chain C residue 980 SER Chi-restraints excluded: chain C residue 994 MET Chi-restraints excluded: chain C residue 1065 LEU Chi-restraints excluded: chain C residue 1173 THR Chi-restraints excluded: chain C residue 1174 SER Chi-restraints excluded: chain C residue 1189 ASP Chi-restraints excluded: chain C residue 1239 ASP Chi-restraints excluded: chain C residue 1255 ASN Chi-restraints excluded: chain C residue 1257 VAL Chi-restraints excluded: chain C residue 1264 THR Chi-restraints excluded: chain D residue 304 ILE Chi-restraints excluded: chain D residue 446 GLU Chi-restraints excluded: chain D residue 492 THR Chi-restraints excluded: chain D residue 502 ASN Chi-restraints excluded: chain D residue 522 VAL Chi-restraints excluded: chain D residue 540 SER Chi-restraints excluded: chain D residue 544 GLN Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 564 SER Chi-restraints excluded: chain D residue 577 ILE Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 619 SER Chi-restraints excluded: chain D residue 776 VAL Chi-restraints excluded: chain D residue 868 ASN Chi-restraints excluded: chain D residue 869 THR Chi-restraints excluded: chain D residue 982 MET Chi-restraints excluded: chain D residue 1011 VAL Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1065 LEU Chi-restraints excluded: chain D residue 1081 CYS Chi-restraints excluded: chain D residue 1177 SER Chi-restraints excluded: chain D residue 1206 ASP Chi-restraints excluded: chain D residue 1229 VAL Chi-restraints excluded: chain D residue 1235 LEU Chi-restraints excluded: chain D residue 1268 THR Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 315 ASP Chi-restraints excluded: chain E residue 334 LEU Chi-restraints excluded: chain E residue 376 THR Chi-restraints excluded: chain E residue 477 THR Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 586 SER Chi-restraints excluded: chain E residue 595 LEU Chi-restraints excluded: chain E residue 650 MET Chi-restraints excluded: chain E residue 661 THR Chi-restraints excluded: chain E residue 679 SER Chi-restraints excluded: chain E residue 745 HIS Chi-restraints excluded: chain E residue 760 GLU Chi-restraints excluded: chain E residue 822 ILE Chi-restraints excluded: chain E residue 869 THR Chi-restraints excluded: chain E residue 870 THR Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1105 GLU Chi-restraints excluded: chain E residue 1186 SER Chi-restraints excluded: chain E residue 1189 ASP Chi-restraints excluded: chain E residue 1192 SER Chi-restraints excluded: chain H residue 34 LEU Chi-restraints excluded: chain H residue 125 SER Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 249 ILE Chi-restraints excluded: chain H residue 409 GLU Chi-restraints excluded: chain H residue 525 ASP Chi-restraints excluded: chain H residue 535 GLN Chi-restraints excluded: chain H residue 586 ASP Chi-restraints excluded: chain H residue 751 VAL Chi-restraints excluded: chain H residue 791 ASN Chi-restraints excluded: chain H residue 809 MET Chi-restraints excluded: chain H residue 821 ASP Chi-restraints excluded: chain H residue 836 ILE Chi-restraints excluded: chain H residue 866 THR Chi-restraints excluded: chain H residue 870 LEU Chi-restraints excluded: chain H residue 980 THR Chi-restraints excluded: chain H residue 993 LEU Chi-restraints excluded: chain H residue 1088 SER Chi-restraints excluded: chain H residue 1285 THR Chi-restraints excluded: chain I residue 84 GLN Chi-restraints excluded: chain I residue 108 HIS Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 237 THR Chi-restraints excluded: chain I residue 285 LEU Chi-restraints excluded: chain I residue 365 THR Chi-restraints excluded: chain I residue 413 MET Chi-restraints excluded: chain I residue 492 HIS Chi-restraints excluded: chain I residue 586 ASP Chi-restraints excluded: chain I residue 596 GLU Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 654 VAL Chi-restraints excluded: chain I residue 697 VAL Chi-restraints excluded: chain I residue 755 THR Chi-restraints excluded: chain I residue 815 VAL Chi-restraints excluded: chain I residue 860 CYS Chi-restraints excluded: chain I residue 1042 LEU Chi-restraints excluded: chain I residue 1178 THR Chi-restraints excluded: chain J residue 98 LEU Chi-restraints excluded: chain J residue 100 ILE Chi-restraints excluded: chain J residue 143 ILE Chi-restraints excluded: chain J residue 292 VAL Chi-restraints excluded: chain J residue 356 ASP Chi-restraints excluded: chain J residue 370 VAL Chi-restraints excluded: chain J residue 389 ASP Chi-restraints excluded: chain J residue 553 ASP Chi-restraints excluded: chain J residue 579 ASP Chi-restraints excluded: chain J residue 614 MET Chi-restraints excluded: chain J residue 645 VAL Chi-restraints excluded: chain J residue 648 ASN Chi-restraints excluded: chain J residue 751 VAL Chi-restraints excluded: chain J residue 755 THR Chi-restraints excluded: chain J residue 772 LEU Chi-restraints excluded: chain J residue 775 ILE Chi-restraints excluded: chain J residue 879 THR Chi-restraints excluded: chain J residue 921 VAL Chi-restraints excluded: chain K residue 149 THR Chi-restraints excluded: chain K residue 158 GLN Chi-restraints excluded: chain K residue 239 THR Chi-restraints excluded: chain K residue 277 THR Chi-restraints excluded: chain K residue 314 LEU Chi-restraints excluded: chain K residue 389 ASP Chi-restraints excluded: chain K residue 403 ASP Chi-restraints excluded: chain K residue 413 MET Chi-restraints excluded: chain K residue 440 ASP Chi-restraints excluded: chain K residue 482 SER Chi-restraints excluded: chain K residue 590 ILE Chi-restraints excluded: chain K residue 641 ILE Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain K residue 766 LYS Chi-restraints excluded: chain K residue 782 VAL Chi-restraints excluded: chain K residue 791 ASN Chi-restraints excluded: chain K residue 904 ASP Chi-restraints excluded: chain K residue 963 MET Chi-restraints excluded: chain K residue 989 ARG Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain K residue 1051 ASP Chi-restraints excluded: chain K residue 1055 CYS Chi-restraints excluded: chain L residue 12 SER Chi-restraints excluded: chain L residue 23 ARG Chi-restraints excluded: chain L residue 138 VAL Chi-restraints excluded: chain L residue 141 THR Chi-restraints excluded: chain L residue 176 ASN Chi-restraints excluded: chain L residue 220 VAL Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 304 LEU Chi-restraints excluded: chain L residue 305 SER Chi-restraints excluded: chain L residue 384 LEU Chi-restraints excluded: chain L residue 415 SER Chi-restraints excluded: chain L residue 582 VAL Chi-restraints excluded: chain L residue 670 VAL Chi-restraints excluded: chain L residue 711 ILE Chi-restraints excluded: chain L residue 751 VAL Chi-restraints excluded: chain L residue 798 ILE Chi-restraints excluded: chain L residue 854 THR Chi-restraints excluded: chain L residue 858 ASN Chi-restraints excluded: chain L residue 923 LEU Chi-restraints excluded: chain L residue 1058 ASN Chi-restraints excluded: chain L residue 1203 SER Chi-restraints excluded: chain R residue 26 VAL Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 109 LEU Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 166 SER Chi-restraints excluded: chain R residue 217 LEU Chi-restraints excluded: chain R residue 218 MET Chi-restraints excluded: chain R residue 229 LEU Chi-restraints excluded: chain R residue 248 SER Chi-restraints excluded: chain R residue 256 ILE Chi-restraints excluded: chain R residue 263 SER Chi-restraints excluded: chain R residue 297 LEU Chi-restraints excluded: chain R residue 316 LEU Chi-restraints excluded: chain R residue 431 LEU Chi-restraints excluded: chain R residue 454 GLN Chi-restraints excluded: chain R residue 512 ASP Chi-restraints excluded: chain R residue 514 SER Chi-restraints excluded: chain R residue 564 ILE Chi-restraints excluded: chain R residue 565 GLU Chi-restraints excluded: chain R residue 568 ILE Chi-restraints excluded: chain R residue 635 VAL Chi-restraints excluded: chain R residue 719 LEU Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 761 SER Chi-restraints excluded: chain R residue 871 VAL Chi-restraints excluded: chain R residue 894 THR Chi-restraints excluded: chain R residue 899 MET Chi-restraints excluded: chain R residue 1003 ILE Chi-restraints excluded: chain R residue 1158 LEU Chi-restraints excluded: chain R residue 1183 THR Chi-restraints excluded: chain R residue 1203 ASP Chi-restraints excluded: chain R residue 1238 VAL Chi-restraints excluded: chain U residue 10 VAL Chi-restraints excluded: chain U residue 58 ASP Chi-restraints excluded: chain U residue 63 LEU Chi-restraints excluded: chain U residue 99 ASP Chi-restraints excluded: chain U residue 130 VAL Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 143 THR Chi-restraints excluded: chain U residue 223 ILE Chi-restraints excluded: chain U residue 257 MET Chi-restraints excluded: chain U residue 305 VAL Chi-restraints excluded: chain U residue 321 HIS Chi-restraints excluded: chain U residue 327 ILE Chi-restraints excluded: chain U residue 329 GLU Chi-restraints excluded: chain U residue 431 VAL Chi-restraints excluded: chain U residue 457 GLU Chi-restraints excluded: chain U residue 488 HIS Chi-restraints excluded: chain U residue 504 LYS Chi-restraints excluded: chain U residue 582 SER Chi-restraints excluded: chain U residue 603 GLU Chi-restraints excluded: chain U residue 605 LEU Chi-restraints excluded: chain U residue 618 ILE Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 700 PHE Chi-restraints excluded: chain a residue 256 VAL Chi-restraints excluded: chain a residue 331 ASN Chi-restraints excluded: chain a residue 366 VAL Chi-restraints excluded: chain a residue 393 SER Chi-restraints excluded: chain a residue 416 VAL Chi-restraints excluded: chain a residue 444 MET Chi-restraints excluded: chain a residue 480 GLU Chi-restraints excluded: chain a residue 500 SER Chi-restraints excluded: chain a residue 539 ILE Chi-restraints excluded: chain a residue 546 ILE Chi-restraints excluded: chain a residue 547 SER Chi-restraints excluded: chain a residue 550 GLN Chi-restraints excluded: chain a residue 556 ILE Chi-restraints excluded: chain a residue 559 THR Chi-restraints excluded: chain a residue 622 SER Chi-restraints excluded: chain a residue 687 CYS Chi-restraints excluded: chain a residue 723 THR Chi-restraints excluded: chain a residue 755 LEU Chi-restraints excluded: chain a residue 845 THR Chi-restraints excluded: chain a residue 888 SER Chi-restraints excluded: chain a residue 905 ILE Chi-restraints excluded: chain a residue 922 VAL Chi-restraints excluded: chain a residue 928 VAL Chi-restraints excluded: chain a residue 958 SER Chi-restraints excluded: chain a residue 1032 ASN Chi-restraints excluded: chain a residue 1057 SER Chi-restraints excluded: chain a residue 1132 THR Chi-restraints excluded: chain a residue 1253 LEU Chi-restraints excluded: chain a residue 1255 ASN Chi-restraints excluded: chain b residue 219 HIS Chi-restraints excluded: chain b residue 230 HIS Chi-restraints excluded: chain b residue 252 THR Chi-restraints excluded: chain b residue 265 SER Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 331 ASN Chi-restraints excluded: chain b residue 336 LYS Chi-restraints excluded: chain b residue 338 LEU Chi-restraints excluded: chain b residue 361 MET Chi-restraints excluded: chain b residue 366 VAL Chi-restraints excluded: chain b residue 393 SER Chi-restraints excluded: chain b residue 416 VAL Chi-restraints excluded: chain b residue 423 VAL Chi-restraints excluded: chain b residue 425 SER Chi-restraints excluded: chain b residue 454 SER Chi-restraints excluded: chain b residue 522 VAL Chi-restraints excluded: chain b residue 556 ILE Chi-restraints excluded: chain b residue 589 SER Chi-restraints excluded: chain b residue 604 VAL Chi-restraints excluded: chain b residue 610 ASP Chi-restraints excluded: chain b residue 612 SER Chi-restraints excluded: chain b residue 622 SER Chi-restraints excluded: chain b residue 670 THR Chi-restraints excluded: chain b residue 695 SER Chi-restraints excluded: chain b residue 754 THR Chi-restraints excluded: chain b residue 760 GLU Chi-restraints excluded: chain b residue 802 LEU Chi-restraints excluded: chain b residue 806 MET Chi-restraints excluded: chain b residue 850 THR Chi-restraints excluded: chain b residue 864 LEU Chi-restraints excluded: chain b residue 945 VAL Chi-restraints excluded: chain b residue 946 ASP Chi-restraints excluded: chain b residue 1014 GLU Chi-restraints excluded: chain b residue 1064 ASP Chi-restraints excluded: chain b residue 1065 LEU Chi-restraints excluded: chain b residue 1127 ASP Chi-restraints excluded: chain b residue 1243 THR Chi-restraints excluded: chain c residue 247 LEU Chi-restraints excluded: chain c residue 251 ASP Chi-restraints excluded: chain c residue 252 THR Chi-restraints excluded: chain c residue 298 GLU Chi-restraints excluded: chain c residue 322 VAL Chi-restraints excluded: chain c residue 336 LYS Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 346 VAL Chi-restraints excluded: chain c residue 368 ASP Chi-restraints excluded: chain c residue 457 LEU Chi-restraints excluded: chain c residue 493 VAL Chi-restraints excluded: chain c residue 520 ILE Chi-restraints excluded: chain c residue 543 LEU Chi-restraints excluded: chain c residue 556 ILE Chi-restraints excluded: chain c residue 638 LEU Chi-restraints excluded: chain c residue 670 THR Chi-restraints excluded: chain c residue 680 THR Chi-restraints excluded: chain c residue 755 LEU Chi-restraints excluded: chain c residue 822 ILE Chi-restraints excluded: chain c residue 826 LEU Chi-restraints excluded: chain c residue 858 THR Chi-restraints excluded: chain c residue 859 GLN Chi-restraints excluded: chain c residue 932 VAL Chi-restraints excluded: chain c residue 1008 THR Chi-restraints excluded: chain c residue 1019 VAL Chi-restraints excluded: chain c residue 1045 ILE Chi-restraints excluded: chain c residue 1064 ASP Chi-restraints excluded: chain c residue 1084 SER Chi-restraints excluded: chain c residue 1185 SER Chi-restraints excluded: chain c residue 1197 GLN Chi-restraints excluded: chain c residue 1200 ILE Chi-restraints excluded: chain c residue 1215 SER Chi-restraints excluded: chain c residue 1271 VAL Chi-restraints excluded: chain d residue 222 GLU Chi-restraints excluded: chain d residue 224 ILE Chi-restraints excluded: chain d residue 252 THR Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 276 VAL Chi-restraints excluded: chain d residue 302 SER Chi-restraints excluded: chain d residue 306 VAL Chi-restraints excluded: chain d residue 366 VAL Chi-restraints excluded: chain d residue 405 ILE Chi-restraints excluded: chain d residue 409 THR Chi-restraints excluded: chain d residue 413 THR Chi-restraints excluded: chain d residue 441 ASN Chi-restraints excluded: chain d residue 460 SER Chi-restraints excluded: chain d residue 480 GLU Chi-restraints excluded: chain d residue 570 THR Chi-restraints excluded: chain d residue 607 VAL Chi-restraints excluded: chain d residue 616 ASP Chi-restraints excluded: chain d residue 638 LEU Chi-restraints excluded: chain d residue 640 THR Chi-restraints excluded: chain d residue 697 ILE Chi-restraints excluded: chain d residue 754 THR Chi-restraints excluded: chain d residue 787 GLN Chi-restraints excluded: chain d residue 850 THR Chi-restraints excluded: chain d residue 863 SER Chi-restraints excluded: chain d residue 930 THR Chi-restraints excluded: chain d residue 969 VAL Chi-restraints excluded: chain d residue 975 THR Chi-restraints excluded: chain d residue 1052 SER Chi-restraints excluded: chain d residue 1070 ASP Chi-restraints excluded: chain d residue 1139 ILE Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1189 ASP Chi-restraints excluded: chain d residue 1257 VAL Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 272 VAL Chi-restraints excluded: chain e residue 275 GLN Chi-restraints excluded: chain e residue 276 VAL Chi-restraints excluded: chain e residue 287 THR Chi-restraints excluded: chain e residue 343 THR Chi-restraints excluded: chain e residue 366 VAL Chi-restraints excluded: chain e residue 445 SER Chi-restraints excluded: chain e residue 455 ASP Chi-restraints excluded: chain e residue 480 GLU Chi-restraints excluded: chain e residue 557 SER Chi-restraints excluded: chain e residue 559 THR Chi-restraints excluded: chain e residue 585 ASN Chi-restraints excluded: chain e residue 619 SER Chi-restraints excluded: chain e residue 638 LEU Chi-restraints excluded: chain e residue 639 THR Chi-restraints excluded: chain e residue 661 THR Chi-restraints excluded: chain e residue 668 ILE Chi-restraints excluded: chain e residue 670 THR Chi-restraints excluded: chain e residue 731 ASN Chi-restraints excluded: chain e residue 752 THR Chi-restraints excluded: chain e residue 770 GLU Chi-restraints excluded: chain e residue 822 ILE Chi-restraints excluded: chain e residue 826 LEU Chi-restraints excluded: chain e residue 886 LEU Chi-restraints excluded: chain e residue 888 SER Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 928 VAL Chi-restraints excluded: chain e residue 935 VAL Chi-restraints excluded: chain e residue 985 GLU Chi-restraints excluded: chain e residue 1008 THR Chi-restraints excluded: chain e residue 1012 ILE Chi-restraints excluded: chain e residue 1033 HIS Chi-restraints excluded: chain e residue 1044 ASP Chi-restraints excluded: chain e residue 1161 ASN Chi-restraints excluded: chain e residue 1185 SER Chi-restraints excluded: chain e residue 1229 VAL Chi-restraints excluded: chain e residue 1247 LEU Chi-restraints excluded: chain e residue 1251 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1969 random chunks: chunk 1769 optimal weight: 20.0000 chunk 1346 optimal weight: 9.9990 chunk 929 optimal weight: 10.0000 chunk 198 optimal weight: 9.9990 chunk 854 optimal weight: 50.0000 chunk 1202 optimal weight: 9.9990 chunk 1797 optimal weight: 10.0000 chunk 1903 optimal weight: 8.9990 chunk 939 optimal weight: 8.9990 chunk 1703 optimal weight: 10.0000 chunk 512 optimal weight: 20.0000 overall best weight: 9.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 76 ASN 1 86 ASN ** 1 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 138 ASN 1 146 ASN 2 75 ASN 3 63 GLN ** 3 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 49 ASN ** 4 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 76 ASN ** 5 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 390 ASN A 415 ASN A 550 GLN ** A 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 746 GLN A1233 ASN B 340 ASN B 415 ASN B 524 ASN B 569 GLN B 625 ASN ** B 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 763 ASN B 919 GLN B 996 GLN B1123 ASN ** B1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 550 GLN C1000 GLN C1033 HIS C1036 ASN ** C1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 390 ASN D 524 ASN ** D 671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 710 HIS D 929 GLN D1036 ASN ** D1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 241 ASN ** E 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 585 ASN ** E 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1088 ASN E1123 ASN H 176 ASN H 223 HIS ** H 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 492 HIS ** H 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H1211 GLN I 155 GLN I 247 HIS ** I 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 572 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 856 GLN ** J 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J1164 GLN ** K 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 791 ASN K1079 GLN ** K1172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 108 HIS L 385 GLN L 416 GLN L 419 GLN ** L 510 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 69 HIS R 183 HIS ** R 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 536 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 583 ASN ** R 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 834 GLN R 836 GLN R 969 GLN U 441 HIS ** U 494 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 569 GLN U 601 HIS ** a 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 307 HIS a 331 ASN a 360 HIS a 382 HIS ** a 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 421 ASN a 528 ASN a 537 GLN a 558 ASN a1032 ASN ** b 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 749 ASN b1033 HIS ** b1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 369 ASN c 380 GLN ** c 625 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 718 GLN ** c 787 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c1123 ASN ** d 199 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 206 HIS d 369 ASN ** d 601 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 710 HIS d 787 GLN ** d 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 375 HIS e 511 ASN e 666 ASN e 731 ASN e 746 GLN ** e1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 82 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8365 moved from start: 0.4240 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.090 160333 Z= 0.503 Angle : 0.751 16.896 219147 Z= 0.385 Chirality : 0.049 0.360 24832 Planarity : 0.006 0.080 28315 Dihedral : 6.089 169.486 21908 Min Nonbonded Distance : 1.874 Molprobity Statistics. All-atom Clashscore : 12.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.48 % Favored : 94.52 % Rotamer: Outliers : 6.34 % Allowed : 18.54 % Favored : 75.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.07 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.41 (0.06), residues: 19709 helix: 1.16 (0.07), residues: 6577 sheet: -0.67 (0.10), residues: 2653 loop : -1.10 (0.06), residues: 10479 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.002 TRP d 627 HIS 0.023 0.002 HIS I 492 PHE 0.032 0.002 PHE B 588 TYR 0.049 0.002 TYR K 31 ARG 0.012 0.001 ARG I 269 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5083 residues out of total 17307 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1097 poor density : 3986 time to evaluate : 11.821 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 2 53 TYR cc_start: 0.8650 (t80) cc_final: 0.8245 (t80) REVERT: 2 74 LYS cc_start: 0.9082 (ttpt) cc_final: 0.8681 (ttpt) REVERT: 2 97 GLU cc_start: 0.8919 (tm-30) cc_final: 0.8386 (tm-30) REVERT: 2 101 GLU cc_start: 0.7551 (mt-10) cc_final: 0.7161 (mt-10) REVERT: 2 138 ASN cc_start: 0.9094 (t0) cc_final: 0.8684 (t0) REVERT: 2 146 ASN cc_start: 0.9123 (t160) cc_final: 0.8757 (t0) REVERT: 3 9 LYS cc_start: 0.7366 (OUTLIER) cc_final: 0.7118 (tptp) REVERT: 3 54 LYS cc_start: 0.8407 (mmtt) cc_final: 0.8184 (mmtt) REVERT: 3 111 LYS cc_start: 0.8485 (tttp) cc_final: 0.8119 (ttpt) REVERT: 3 164 LYS cc_start: 0.9495 (OUTLIER) cc_final: 0.8997 (mtmm) REVERT: 4 54 LYS cc_start: 0.8841 (tptm) cc_final: 0.8637 (mmmm) REVERT: 4 84 ARG cc_start: 0.8564 (mmm-85) cc_final: 0.8257 (ttt-90) REVERT: 4 111 LYS cc_start: 0.7795 (tptt) cc_final: 0.7339 (tptt) REVERT: 4 129 ASN cc_start: 0.9127 (p0) cc_final: 0.8619 (p0) REVERT: 4 164 LYS cc_start: 0.8713 (ttmm) cc_final: 0.8339 (mmmt) REVERT: 4 165 HIS cc_start: 0.7547 (OUTLIER) cc_final: 0.7216 (m-70) REVERT: 5 93 ASN cc_start: 0.8477 (t0) cc_final: 0.8249 (t0) REVERT: 5 97 GLU cc_start: 0.8809 (tp30) cc_final: 0.8487 (tp30) REVERT: 5 108 LYS cc_start: 0.9089 (tptt) cc_final: 0.8572 (tppt) REVERT: 5 112 ASP cc_start: 0.8302 (m-30) cc_final: 0.7916 (m-30) REVERT: 5 138 ASN cc_start: 0.9132 (t0) cc_final: 0.8901 (t0) REVERT: A 215 GLU cc_start: 0.8551 (tp30) cc_final: 0.8019 (tp30) REVERT: A 452 GLU cc_start: 0.8877 (pt0) cc_final: 0.8102 (pt0) REVERT: A 533 GLN cc_start: 0.8022 (tm-30) cc_final: 0.7581 (tm-30) REVERT: A 758 THR cc_start: 0.9536 (OUTLIER) cc_final: 0.9279 (p) REVERT: A 825 MET cc_start: 0.8454 (OUTLIER) cc_final: 0.7690 (ptp) REVERT: A 864 LEU cc_start: 0.9392 (tp) cc_final: 0.9186 (tp) REVERT: A 895 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8433 (pt) REVERT: A 1154 ARG cc_start: 0.8556 (mtp180) cc_final: 0.7436 (ttt-90) REVERT: A 1237 ASN cc_start: 0.8603 (t0) cc_final: 0.8397 (t0) REVERT: B 488 GLN cc_start: 0.8801 (OUTLIER) cc_final: 0.7942 (mt0) REVERT: B 524 ASN cc_start: 0.8342 (t0) cc_final: 0.8029 (t0) REVERT: B 715 ASN cc_start: 0.8219 (OUTLIER) cc_final: 0.7845 (p0) REVERT: B 924 THR cc_start: 0.9340 (m) cc_final: 0.9043 (t) REVERT: B 1014 GLU cc_start: 0.8219 (pt0) cc_final: 0.7913 (pt0) REVERT: B 1015 MET cc_start: 0.9005 (mmt) cc_final: 0.8011 (tpt) REVERT: B 1109 ILE cc_start: 0.9446 (OUTLIER) cc_final: 0.9133 (mt) REVERT: B 1171 THR cc_start: 0.8923 (OUTLIER) cc_final: 0.8450 (p) REVERT: C 342 GLU cc_start: 0.8285 (pp20) cc_final: 0.7728 (pp20) REVERT: C 401 LYS cc_start: 0.8700 (pttp) cc_final: 0.8500 (pttm) REVERT: C 429 ASN cc_start: 0.8753 (t0) cc_final: 0.8491 (t0) REVERT: C 518 GLN cc_start: 0.8966 (tp40) cc_final: 0.8161 (mm-40) REVERT: C 615 LYS cc_start: 0.8812 (tppt) cc_final: 0.8537 (tptp) REVERT: C 660 GLU cc_start: 0.8238 (pm20) cc_final: 0.7563 (pt0) REVERT: C 869 THR cc_start: 0.9040 (m) cc_final: 0.8766 (p) REVERT: C 909 TYR cc_start: 0.6813 (m-80) cc_final: 0.6021 (m-80) REVERT: C 988 LEU cc_start: 0.9200 (OUTLIER) cc_final: 0.8869 (mm) REVERT: C 1093 MET cc_start: 0.8679 (mtp) cc_final: 0.8451 (mtt) REVERT: C 1101 MET cc_start: 0.5225 (pmm) cc_final: 0.4639 (pmm) REVERT: C 1147 MET cc_start: 0.8500 (tmm) cc_final: 0.8202 (tmm) REVERT: C 1213 ASN cc_start: 0.8868 (m-40) cc_final: 0.8461 (m110) REVERT: D 978 ASP cc_start: 0.8243 (t0) cc_final: 0.7882 (t0) REVERT: D 1044 ASP cc_start: 0.7684 (p0) cc_final: 0.7468 (p0) REVERT: D 1097 GLU cc_start: 0.8796 (pp20) cc_final: 0.7997 (pp20) REVERT: D 1117 MET cc_start: 0.8485 (tpp) cc_final: 0.8051 (tpp) REVERT: D 1206 ASP cc_start: 0.8435 (OUTLIER) cc_final: 0.8122 (m-30) REVERT: D 1213 ASN cc_start: 0.8593 (m110) cc_final: 0.8225 (m110) REVERT: D 1237 ASN cc_start: 0.8672 (t0) cc_final: 0.7807 (t0) REVERT: E 421 ASN cc_start: 0.8484 (m110) cc_final: 0.8268 (m110) REVERT: E 537 GLN cc_start: 0.8546 (tp40) cc_final: 0.8226 (tp40) REVERT: E 818 GLU cc_start: 0.7872 (pp20) cc_final: 0.7457 (pp20) REVERT: E 846 MET cc_start: 0.8267 (tmm) cc_final: 0.7081 (tmm) REVERT: E 916 SER cc_start: 0.8779 (p) cc_final: 0.8481 (p) REVERT: E 1015 MET cc_start: 0.8242 (tpp) cc_final: 0.7861 (tpt) REVERT: E 1101 MET cc_start: 0.4339 (pmm) cc_final: 0.3943 (pmm) REVERT: E 1230 GLU cc_start: 0.8669 (pm20) cc_final: 0.8411 (pm20) REVERT: E 1237 ASN cc_start: 0.8967 (t0) cc_final: 0.8621 (t0) REVERT: E 1247 LEU cc_start: 0.8639 (OUTLIER) cc_final: 0.8407 (tt) REVERT: E 1264 THR cc_start: 0.8964 (p) cc_final: 0.8674 (p) REVERT: H 44 ARG cc_start: 0.7925 (OUTLIER) cc_final: 0.7704 (mtm110) REVERT: H 191 ASP cc_start: 0.8297 (p0) cc_final: 0.7952 (p0) REVERT: H 349 ARG cc_start: 0.3118 (mtt180) cc_final: 0.2831 (mtt180) REVERT: H 559 ILE cc_start: 0.8950 (mm) cc_final: 0.8676 (tt) REVERT: H 577 ASP cc_start: 0.7547 (t0) cc_final: 0.7268 (t0) REVERT: H 614 MET cc_start: 0.7311 (tpp) cc_final: 0.7061 (tpp) REVERT: H 698 ASP cc_start: 0.7530 (OUTLIER) cc_final: 0.7217 (m-30) REVERT: H 809 MET cc_start: 0.8478 (OUTLIER) cc_final: 0.7819 (mpp) REVERT: H 1016 MET cc_start: 0.7781 (tpp) cc_final: 0.7462 (tpp) REVERT: H 1183 MET cc_start: 0.6872 (mmm) cc_final: 0.6498 (mpp) REVERT: I 21 ARG cc_start: 0.7342 (mtp180) cc_final: 0.7140 (mtp180) REVERT: I 349 ARG cc_start: 0.8429 (mtp180) cc_final: 0.7522 (mtt180) REVERT: I 718 ASN cc_start: 0.7888 (m110) cc_final: 0.7459 (m110) REVERT: I 910 LEU cc_start: 0.9098 (tt) cc_final: 0.8802 (tt) REVERT: I 1019 MET cc_start: 0.7186 (mmm) cc_final: 0.6612 (mmm) REVERT: I 1072 MET cc_start: 0.7218 (mmp) cc_final: 0.7004 (mmp) REVERT: J 131 ASP cc_start: 0.8276 (t0) cc_final: 0.7848 (t0) REVERT: J 490 LEU cc_start: 0.9206 (mt) cc_final: 0.8923 (mt) REVERT: J 533 TRP cc_start: 0.8714 (t60) cc_final: 0.8147 (t60) REVERT: J 699 ASP cc_start: 0.8254 (p0) cc_final: 0.7905 (p0) REVERT: K 290 GLN cc_start: 0.5932 (mm110) cc_final: 0.5711 (mm110) REVERT: K 766 LYS cc_start: 0.9405 (ttmm) cc_final: 0.9174 (ttmm) REVERT: K 904 ASP cc_start: 0.8820 (OUTLIER) cc_final: 0.8430 (p0) REVERT: K 1051 ASP cc_start: 0.6444 (OUTLIER) cc_final: 0.5294 (t70) REVERT: K 1211 GLN cc_start: 0.7811 (tt0) cc_final: 0.7548 (tp40) REVERT: L 131 ASP cc_start: 0.8189 (t0) cc_final: 0.7763 (t0) REVERT: L 258 GLU cc_start: 0.8268 (tm-30) cc_final: 0.7890 (tp30) REVERT: L 297 LEU cc_start: 0.8821 (tp) cc_final: 0.8591 (tt) REVERT: L 350 TYR cc_start: 0.8357 (p90) cc_final: 0.8073 (p90) REVERT: L 436 SER cc_start: 0.7620 (m) cc_final: 0.7377 (p) REVERT: L 587 ASP cc_start: 0.7726 (t0) cc_final: 0.7524 (t0) REVERT: L 744 TYR cc_start: 0.8460 (p90) cc_final: 0.7904 (p90) REVERT: L 963 MET cc_start: 0.4426 (mtp) cc_final: 0.4205 (mtt) REVERT: L 1072 MET cc_start: 0.8438 (mmm) cc_final: 0.8176 (mmp) REVERT: R 76 ASP cc_start: 0.7335 (p0) cc_final: 0.7122 (p0) REVERT: R 459 ARG cc_start: 0.6822 (ttm110) cc_final: 0.6581 (ttm-80) REVERT: R 512 ASP cc_start: 0.8550 (OUTLIER) cc_final: 0.8079 (p0) REVERT: R 515 MET cc_start: 0.7523 (ptt) cc_final: 0.7211 (ptt) REVERT: R 565 GLU cc_start: 0.6122 (OUTLIER) cc_final: 0.4780 (pt0) REVERT: R 756 MET cc_start: 0.8960 (ttp) cc_final: 0.8673 (ttp) REVERT: R 804 GLU cc_start: 0.8510 (pp20) cc_final: 0.7992 (pp20) REVERT: R 941 LYS cc_start: 0.9000 (mmtt) cc_final: 0.8731 (mmtm) REVERT: R 985 LYS cc_start: 0.8743 (ptmt) cc_final: 0.8522 (ttpt) REVERT: R 1029 GLU cc_start: 0.8424 (pp20) cc_final: 0.7408 (pp20) REVERT: R 1030 GLU cc_start: 0.8088 (mm-30) cc_final: 0.7705 (mm-30) REVERT: R 1182 ASP cc_start: 0.7686 (m-30) cc_final: 0.7288 (t0) REVERT: R 1192 MET cc_start: 0.8246 (ptm) cc_final: 0.7955 (ppp) REVERT: U 41 ASP cc_start: 0.6228 (t0) cc_final: 0.5902 (t70) REVERT: U 45 ASP cc_start: 0.8272 (m-30) cc_final: 0.7904 (m-30) REVERT: U 146 GLN cc_start: 0.7900 (mt0) cc_final: 0.7420 (mt0) REVERT: U 150 GLN cc_start: 0.8195 (mm110) cc_final: 0.7925 (mm110) REVERT: U 344 ASP cc_start: 0.7931 (t0) cc_final: 0.7725 (t0) REVERT: U 386 SER cc_start: 0.8842 (t) cc_final: 0.8358 (p) REVERT: U 437 MET cc_start: 0.8133 (mmm) cc_final: 0.7662 (mmm) REVERT: U 513 GLN cc_start: 0.8767 (tp-100) cc_final: 0.8514 (tp-100) REVERT: U 604 LYS cc_start: 0.7863 (mttt) cc_final: 0.7157 (tttt) REVERT: U 625 GLU cc_start: 0.7834 (tp30) cc_final: 0.7623 (tp30) REVERT: U 627 LEU cc_start: 0.8569 (OUTLIER) cc_final: 0.8308 (pp) REVERT: U 652 ILE cc_start: 0.9270 (OUTLIER) cc_final: 0.8946 (pt) REVERT: U 666 GLN cc_start: 0.7823 (tm-30) cc_final: 0.7463 (tm-30) REVERT: a 221 THR cc_start: 0.9408 (m) cc_final: 0.9175 (p) REVERT: a 804 LYS cc_start: 0.8737 (pttt) cc_final: 0.8507 (ptpt) REVERT: a 917 ASN cc_start: 0.8574 (m-40) cc_final: 0.8258 (m-40) REVERT: a 946 ASP cc_start: 0.6862 (p0) cc_final: 0.6380 (p0) REVERT: a 1093 MET cc_start: 0.8219 (mmm) cc_final: 0.7985 (mmm) REVERT: a 1131 LYS cc_start: 0.8830 (tttp) cc_final: 0.8595 (ttpt) REVERT: a 1132 THR cc_start: 0.8534 (OUTLIER) cc_final: 0.8320 (p) REVERT: b 329 GLU cc_start: 0.7874 (tp30) cc_final: 0.7604 (tp30) REVERT: b 364 GLU cc_start: 0.8204 (mt-10) cc_final: 0.7874 (mt-10) REVERT: b 530 THR cc_start: 0.8949 (OUTLIER) cc_final: 0.8653 (m) REVERT: b 650 MET cc_start: 0.8832 (mmm) cc_final: 0.8371 (tpp) REVERT: b 660 GLU cc_start: 0.7058 (pt0) cc_final: 0.6700 (pt0) REVERT: b 818 GLU cc_start: 0.7711 (OUTLIER) cc_final: 0.7267 (mp0) REVERT: b 903 ASP cc_start: 0.8571 (t0) cc_final: 0.8334 (t0) REVERT: b 994 MET cc_start: 0.9045 (ppp) cc_final: 0.8789 (ppp) REVERT: b 1044 ASP cc_start: 0.7410 (p0) cc_final: 0.7090 (p0) REVERT: b 1064 ASP cc_start: 0.6432 (OUTLIER) cc_final: 0.5699 (m-30) REVERT: b 1168 GLU cc_start: 0.8580 (mm-30) cc_final: 0.8100 (mm-30) REVERT: b 1249 GLU cc_start: 0.8157 (mp0) cc_final: 0.7892 (mp0) REVERT: c 262 LEU cc_start: 0.9062 (OUTLIER) cc_final: 0.8824 (pp) REVERT: c 279 ASP cc_start: 0.7403 (m-30) cc_final: 0.6857 (m-30) REVERT: c 353 MET cc_start: 0.8405 (mmm) cc_final: 0.7723 (mmm) REVERT: c 368 ASP cc_start: 0.8231 (OUTLIER) cc_final: 0.7785 (t0) REVERT: c 400 GLU cc_start: 0.5226 (tt0) cc_final: 0.4792 (tt0) REVERT: c 471 ARG cc_start: 0.8121 (mtp180) cc_final: 0.7837 (ttt90) REVERT: c 580 LYS cc_start: 0.9538 (tppp) cc_final: 0.9334 (tppt) REVERT: c 669 TYR cc_start: 0.7220 (m-10) cc_final: 0.6962 (m-10) REVERT: c 804 LYS cc_start: 0.8402 (mtmt) cc_final: 0.8173 (mtmt) REVERT: c 859 GLN cc_start: 0.8295 (OUTLIER) cc_final: 0.7907 (mm-40) REVERT: c 994 MET cc_start: 0.8064 (ppp) cc_final: 0.7379 (ppp) REVERT: c 1118 ASN cc_start: 0.9173 (OUTLIER) cc_final: 0.8858 (p0) REVERT: c 1254 TYR cc_start: 0.8711 (t80) cc_final: 0.8480 (t80) REVERT: d 331 ASN cc_start: 0.7746 (m-40) cc_final: 0.7515 (t0) REVERT: d 406 MET cc_start: 0.8958 (mtm) cc_final: 0.8440 (mtp) REVERT: d 444 MET cc_start: 0.8827 (ttp) cc_final: 0.8438 (ttt) REVERT: d 471 ARG cc_start: 0.6093 (mtt-85) cc_final: 0.5402 (mtp85) REVERT: d 505 MET cc_start: 0.8114 (OUTLIER) cc_final: 0.7825 (pmm) REVERT: d 554 THR cc_start: 0.8734 (p) cc_final: 0.8519 (p) REVERT: d 558 ASN cc_start: 0.8284 (m-40) cc_final: 0.8050 (m-40) REVERT: d 587 ASP cc_start: 0.8156 (t0) cc_final: 0.7803 (t0) REVERT: d 622 SER cc_start: 0.8712 (t) cc_final: 0.8414 (p) REVERT: d 690 ASN cc_start: 0.8226 (OUTLIER) cc_final: 0.7808 (p0) REVERT: d 797 LEU cc_start: 0.9358 (OUTLIER) cc_final: 0.9158 (mm) REVERT: d 804 LYS cc_start: 0.8275 (ttmm) cc_final: 0.8033 (ttmm) REVERT: d 1051 GLN cc_start: 0.8345 (tm-30) cc_final: 0.7896 (tt0) REVERT: d 1081 CYS cc_start: 0.7760 (p) cc_final: 0.7512 (p) REVERT: d 1150 TYR cc_start: 0.8923 (m-80) cc_final: 0.8170 (m-80) REVERT: d 1206 ASP cc_start: 0.8644 (t0) cc_final: 0.8378 (t0) REVERT: e 411 MET cc_start: 0.8276 (tmm) cc_final: 0.8033 (ttt) REVERT: e 439 MET cc_start: 0.8324 (ptp) cc_final: 0.7868 (ptt) REVERT: e 818 GLU cc_start: 0.6553 (mt-10) cc_final: 0.5973 (mt-10) REVERT: e 855 ASP cc_start: 0.8629 (p0) cc_final: 0.8425 (p0) REVERT: e 901 TYR cc_start: 0.8320 (m-80) cc_final: 0.7245 (m-80) REVERT: e 967 GLU cc_start: 0.8369 (tp30) cc_final: 0.7949 (tp30) REVERT: e 1044 ASP cc_start: 0.8237 (OUTLIER) cc_final: 0.7770 (p0) REVERT: e 1245 ILE cc_start: 0.9201 (OUTLIER) cc_final: 0.8991 (pp) REVERT: e 1262 TYR cc_start: 0.8265 (m-10) cc_final: 0.7482 (m-10) outliers start: 1097 outliers final: 774 residues processed: 4589 average time/residue: 1.3174 time to fit residues: 10909.3088 Evaluate side-chains 4423 residues out of total 17307 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 809 poor density : 3614 time to evaluate : 13.184 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 47 THR Chi-restraints excluded: chain 1 residue 54 LYS Chi-restraints excluded: chain 1 residue 63 GLN Chi-restraints excluded: chain 1 residue 87 THR Chi-restraints excluded: chain 1 residue 92 VAL Chi-restraints excluded: chain 1 residue 101 GLU Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 114 GLU Chi-restraints excluded: chain 1 residue 139 VAL Chi-restraints excluded: chain 1 residue 146 ASN Chi-restraints excluded: chain 2 residue 62 VAL Chi-restraints excluded: chain 2 residue 66 THR Chi-restraints excluded: chain 2 residue 71 LEU Chi-restraints excluded: chain 2 residue 92 VAL Chi-restraints excluded: chain 2 residue 106 THR Chi-restraints excluded: chain 2 residue 127 ILE Chi-restraints excluded: chain 2 residue 128 ASN Chi-restraints excluded: chain 2 residue 136 SER Chi-restraints excluded: chain 2 residue 151 SER Chi-restraints excluded: chain 2 residue 162 VAL Chi-restraints excluded: chain 3 residue 9 LYS Chi-restraints excluded: chain 3 residue 49 ASN Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 74 LYS Chi-restraints excluded: chain 3 residue 96 VAL Chi-restraints excluded: chain 3 residue 106 THR Chi-restraints excluded: chain 3 residue 117 LYS Chi-restraints excluded: chain 3 residue 120 VAL Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 3 residue 151 SER Chi-restraints excluded: chain 3 residue 152 THR Chi-restraints excluded: chain 3 residue 158 THR Chi-restraints excluded: chain 3 residue 164 LYS Chi-restraints excluded: chain 4 residue 8 THR Chi-restraints excluded: chain 4 residue 86 ASN Chi-restraints excluded: chain 4 residue 87 THR Chi-restraints excluded: chain 4 residue 120 VAL Chi-restraints excluded: chain 4 residue 125 THR Chi-restraints excluded: chain 4 residue 139 VAL Chi-restraints excluded: chain 4 residue 146 ASN Chi-restraints excluded: chain 4 residue 152 THR Chi-restraints excluded: chain 4 residue 165 HIS Chi-restraints excluded: chain 5 residue 48 SER Chi-restraints excluded: chain 5 residue 50 CYS Chi-restraints excluded: chain 5 residue 59 ILE Chi-restraints excluded: chain 5 residue 80 THR Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 127 ILE Chi-restraints excluded: chain 5 residue 158 THR Chi-restraints excluded: chain A residue 158 THR Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 244 THR Chi-restraints excluded: chain A residue 256 VAL Chi-restraints excluded: chain A residue 284 THR Chi-restraints excluded: chain A residue 298 GLU Chi-restraints excluded: chain A residue 314 VAL Chi-restraints excluded: chain A residue 346 VAL Chi-restraints excluded: chain A residue 353 MET Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 366 VAL Chi-restraints excluded: chain A residue 416 VAL Chi-restraints excluded: chain A residue 495 SER Chi-restraints excluded: chain A residue 519 ILE Chi-restraints excluded: chain A residue 520 ILE Chi-restraints excluded: chain A residue 522 VAL Chi-restraints excluded: chain A residue 525 ILE Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain A residue 563 VAL Chi-restraints excluded: chain A residue 604 VAL Chi-restraints excluded: chain A residue 607 VAL Chi-restraints excluded: chain A residue 609 ASP Chi-restraints excluded: chain A residue 610 ASP Chi-restraints excluded: chain A residue 631 ILE Chi-restraints excluded: chain A residue 632 LEU Chi-restraints excluded: chain A residue 638 LEU Chi-restraints excluded: chain A residue 651 THR Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 732 LEU Chi-restraints excluded: chain A residue 743 ILE Chi-restraints excluded: chain A residue 758 THR Chi-restraints excluded: chain A residue 817 VAL Chi-restraints excluded: chain A residue 821 VAL Chi-restraints excluded: chain A residue 825 MET Chi-restraints excluded: chain A residue 838 LEU Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 869 THR Chi-restraints excluded: chain A residue 875 LEU Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 897 THR Chi-restraints excluded: chain A residue 911 ASP Chi-restraints excluded: chain A residue 923 ILE Chi-restraints excluded: chain A residue 933 THR Chi-restraints excluded: chain A residue 941 THR Chi-restraints excluded: chain A residue 1030 VAL Chi-restraints excluded: chain A residue 1044 ASP Chi-restraints excluded: chain A residue 1045 ILE Chi-restraints excluded: chain A residue 1119 THR Chi-restraints excluded: chain A residue 1190 ILE Chi-restraints excluded: chain A residue 1203 GLU Chi-restraints excluded: chain A residue 1216 SER Chi-restraints excluded: chain A residue 1239 ASP Chi-restraints excluded: chain A residue 1243 THR Chi-restraints excluded: chain A residue 1264 THR Chi-restraints excluded: chain B residue 244 THR Chi-restraints excluded: chain B residue 269 VAL Chi-restraints excluded: chain B residue 304 ILE Chi-restraints excluded: chain B residue 314 VAL Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 370 LEU Chi-restraints excluded: chain B residue 454 SER Chi-restraints excluded: chain B residue 488 GLN Chi-restraints excluded: chain B residue 492 THR Chi-restraints excluded: chain B residue 501 VAL Chi-restraints excluded: chain B residue 547 SER Chi-restraints excluded: chain B residue 554 THR Chi-restraints excluded: chain B residue 562 THR Chi-restraints excluded: chain B residue 605 THR Chi-restraints excluded: chain B residue 608 ILE Chi-restraints excluded: chain B residue 612 SER Chi-restraints excluded: chain B residue 616 ASP Chi-restraints excluded: chain B residue 622 SER Chi-restraints excluded: chain B residue 624 GLU Chi-restraints excluded: chain B residue 651 THR Chi-restraints excluded: chain B residue 679 SER Chi-restraints excluded: chain B residue 691 ILE Chi-restraints excluded: chain B residue 715 ASN Chi-restraints excluded: chain B residue 841 ASP Chi-restraints excluded: chain B residue 845 THR Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 869 THR Chi-restraints excluded: chain B residue 878 ASP Chi-restraints excluded: chain B residue 923 ILE Chi-restraints excluded: chain B residue 938 ILE Chi-restraints excluded: chain B residue 1022 ASP Chi-restraints excluded: chain B residue 1040 ILE Chi-restraints excluded: chain B residue 1080 ASP Chi-restraints excluded: chain B residue 1094 ILE Chi-restraints excluded: chain B residue 1109 ILE Chi-restraints excluded: chain B residue 1170 ILE Chi-restraints excluded: chain B residue 1171 THR Chi-restraints excluded: chain B residue 1203 GLU Chi-restraints excluded: chain B residue 1247 LEU Chi-restraints excluded: chain B residue 1264 THR Chi-restraints excluded: chain C residue 219 HIS Chi-restraints excluded: chain C residue 225 SER Chi-restraints excluded: chain C residue 247 LEU Chi-restraints excluded: chain C residue 288 SER Chi-restraints excluded: chain C residue 306 VAL Chi-restraints excluded: chain C residue 312 SER Chi-restraints excluded: chain C residue 320 SER Chi-restraints excluded: chain C residue 367 LEU Chi-restraints excluded: chain C residue 391 LEU Chi-restraints excluded: chain C residue 393 SER Chi-restraints excluded: chain C residue 409 THR Chi-restraints excluded: chain C residue 460 SER Chi-restraints excluded: chain C residue 501 VAL Chi-restraints excluded: chain C residue 502 ASN Chi-restraints excluded: chain C residue 525 ILE Chi-restraints excluded: chain C residue 542 LEU Chi-restraints excluded: chain C residue 575 SER Chi-restraints excluded: chain C residue 604 VAL Chi-restraints excluded: chain C residue 610 ASP Chi-restraints excluded: chain C residue 687 CYS Chi-restraints excluded: chain C residue 691 ILE Chi-restraints excluded: chain C residue 698 ASP Chi-restraints excluded: chain C residue 745 HIS Chi-restraints excluded: chain C residue 754 THR Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 776 VAL Chi-restraints excluded: chain C residue 786 THR Chi-restraints excluded: chain C residue 802 LEU Chi-restraints excluded: chain C residue 833 VAL Chi-restraints excluded: chain C residue 841 ASP Chi-restraints excluded: chain C residue 858 THR Chi-restraints excluded: chain C residue 864 LEU Chi-restraints excluded: chain C residue 870 THR Chi-restraints excluded: chain C residue 908 MET Chi-restraints excluded: chain C residue 922 VAL Chi-restraints excluded: chain C residue 923 ILE Chi-restraints excluded: chain C residue 934 LEU Chi-restraints excluded: chain C residue 938 ILE Chi-restraints excluded: chain C residue 980 SER Chi-restraints excluded: chain C residue 984 LEU Chi-restraints excluded: chain C residue 988 LEU Chi-restraints excluded: chain C residue 994 MET Chi-restraints excluded: chain C residue 1011 VAL Chi-restraints excluded: chain C residue 1065 LEU Chi-restraints excluded: chain C residue 1087 MET Chi-restraints excluded: chain C residue 1170 ILE Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1189 ASP Chi-restraints excluded: chain C residue 1200 ILE Chi-restraints excluded: chain C residue 1211 CYS Chi-restraints excluded: chain C residue 1239 ASP Chi-restraints excluded: chain C residue 1243 THR Chi-restraints excluded: chain C residue 1255 ASN Chi-restraints excluded: chain C residue 1257 VAL Chi-restraints excluded: chain C residue 1264 THR Chi-restraints excluded: chain C residue 1271 VAL Chi-restraints excluded: chain D residue 251 ASP Chi-restraints excluded: chain D residue 264 THR Chi-restraints excluded: chain D residue 293 GLN Chi-restraints excluded: chain D residue 346 VAL Chi-restraints excluded: chain D residue 359 LEU Chi-restraints excluded: chain D residue 425 SER Chi-restraints excluded: chain D residue 446 GLU Chi-restraints excluded: chain D residue 477 THR Chi-restraints excluded: chain D residue 483 LEU Chi-restraints excluded: chain D residue 492 THR Chi-restraints excluded: chain D residue 502 ASN Chi-restraints excluded: chain D residue 522 VAL Chi-restraints excluded: chain D residue 532 ILE Chi-restraints excluded: chain D residue 540 SER Chi-restraints excluded: chain D residue 544 GLN Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 564 SER Chi-restraints excluded: chain D residue 572 SER Chi-restraints excluded: chain D residue 577 ILE Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 595 LEU Chi-restraints excluded: chain D residue 611 SER Chi-restraints excluded: chain D residue 619 SER Chi-restraints excluded: chain D residue 620 VAL Chi-restraints excluded: chain D residue 697 ILE Chi-restraints excluded: chain D residue 751 THR Chi-restraints excluded: chain D residue 771 LEU Chi-restraints excluded: chain D residue 776 VAL Chi-restraints excluded: chain D residue 865 SER Chi-restraints excluded: chain D residue 868 ASN Chi-restraints excluded: chain D residue 869 THR Chi-restraints excluded: chain D residue 873 VAL Chi-restraints excluded: chain D residue 923 ILE Chi-restraints excluded: chain D residue 933 THR Chi-restraints excluded: chain D residue 971 THR Chi-restraints excluded: chain D residue 1011 VAL Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1065 LEU Chi-restraints excluded: chain D residue 1105 GLU Chi-restraints excluded: chain D residue 1127 ASP Chi-restraints excluded: chain D residue 1132 THR Chi-restraints excluded: chain D residue 1147 MET Chi-restraints excluded: chain D residue 1174 SER Chi-restraints excluded: chain D residue 1177 SER Chi-restraints excluded: chain D residue 1189 ASP Chi-restraints excluded: chain D residue 1206 ASP Chi-restraints excluded: chain D residue 1212 THR Chi-restraints excluded: chain D residue 1229 VAL Chi-restraints excluded: chain D residue 1236 THR Chi-restraints excluded: chain D residue 1268 THR Chi-restraints excluded: chain E residue 247 LEU Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 314 VAL Chi-restraints excluded: chain E residue 315 ASP Chi-restraints excluded: chain E residue 333 HIS Chi-restraints excluded: chain E residue 366 VAL Chi-restraints excluded: chain E residue 376 THR Chi-restraints excluded: chain E residue 450 VAL Chi-restraints excluded: chain E residue 493 VAL Chi-restraints excluded: chain E residue 494 THR Chi-restraints excluded: chain E residue 505 MET Chi-restraints excluded: chain E residue 519 ILE Chi-restraints excluded: chain E residue 543 LEU Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 586 SER Chi-restraints excluded: chain E residue 595 LEU Chi-restraints excluded: chain E residue 605 THR Chi-restraints excluded: chain E residue 607 VAL Chi-restraints excluded: chain E residue 650 MET Chi-restraints excluded: chain E residue 661 THR Chi-restraints excluded: chain E residue 679 SER Chi-restraints excluded: chain E residue 708 ILE Chi-restraints excluded: chain E residue 709 ILE Chi-restraints excluded: chain E residue 738 VAL Chi-restraints excluded: chain E residue 745 HIS Chi-restraints excluded: chain E residue 760 GLU Chi-restraints excluded: chain E residue 792 SER Chi-restraints excluded: chain E residue 817 VAL Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 849 VAL Chi-restraints excluded: chain E residue 869 THR Chi-restraints excluded: chain E residue 870 THR Chi-restraints excluded: chain E residue 922 VAL Chi-restraints excluded: chain E residue 930 THR Chi-restraints excluded: chain E residue 975 THR Chi-restraints excluded: chain E residue 980 SER Chi-restraints excluded: chain E residue 1040 ILE Chi-restraints excluded: chain E residue 1065 LEU Chi-restraints excluded: chain E residue 1068 ASP Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1105 GLU Chi-restraints excluded: chain E residue 1175 ILE Chi-restraints excluded: chain E residue 1186 SER Chi-restraints excluded: chain E residue 1189 ASP Chi-restraints excluded: chain E residue 1192 SER Chi-restraints excluded: chain E residue 1203 GLU Chi-restraints excluded: chain E residue 1206 ASP Chi-restraints excluded: chain E residue 1229 VAL Chi-restraints excluded: chain E residue 1236 THR Chi-restraints excluded: chain E residue 1247 LEU Chi-restraints excluded: chain E residue 1270 VAL Chi-restraints excluded: chain H residue 44 ARG Chi-restraints excluded: chain H residue 125 SER Chi-restraints excluded: chain H residue 220 VAL Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 223 HIS Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 249 ILE Chi-restraints excluded: chain H residue 336 SER Chi-restraints excluded: chain H residue 394 VAL Chi-restraints excluded: chain H residue 403 ASP Chi-restraints excluded: chain H residue 408 ASP Chi-restraints excluded: chain H residue 492 HIS Chi-restraints excluded: chain H residue 535 GLN Chi-restraints excluded: chain H residue 586 ASP Chi-restraints excluded: chain H residue 670 VAL Chi-restraints excluded: chain H residue 698 ASP Chi-restraints excluded: chain H residue 751 VAL Chi-restraints excluded: chain H residue 791 ASN Chi-restraints excluded: chain H residue 809 MET Chi-restraints excluded: chain H residue 816 SER Chi-restraints excluded: chain H residue 821 ASP Chi-restraints excluded: chain H residue 825 VAL Chi-restraints excluded: chain H residue 836 ILE Chi-restraints excluded: chain H residue 837 LEU Chi-restraints excluded: chain H residue 866 THR Chi-restraints excluded: chain H residue 870 LEU Chi-restraints excluded: chain H residue 889 MET Chi-restraints excluded: chain H residue 918 THR Chi-restraints excluded: chain H residue 1263 VAL Chi-restraints excluded: chain H residue 1285 THR Chi-restraints excluded: chain I residue 29 ASP Chi-restraints excluded: chain I residue 84 GLN Chi-restraints excluded: chain I residue 133 LEU Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 223 HIS Chi-restraints excluded: chain I residue 237 THR Chi-restraints excluded: chain I residue 285 LEU Chi-restraints excluded: chain I residue 342 THR Chi-restraints excluded: chain I residue 365 THR Chi-restraints excluded: chain I residue 403 ASP Chi-restraints excluded: chain I residue 586 ASP Chi-restraints excluded: chain I residue 596 GLU Chi-restraints excluded: chain I residue 650 GLU Chi-restraints excluded: chain I residue 654 VAL Chi-restraints excluded: chain I residue 670 VAL Chi-restraints excluded: chain I residue 697 VAL Chi-restraints excluded: chain I residue 720 THR Chi-restraints excluded: chain I residue 755 THR Chi-restraints excluded: chain I residue 815 VAL Chi-restraints excluded: chain I residue 830 THR Chi-restraints excluded: chain I residue 860 CYS Chi-restraints excluded: chain I residue 882 ARG Chi-restraints excluded: chain I residue 892 LEU Chi-restraints excluded: chain I residue 901 MET Chi-restraints excluded: chain I residue 918 THR Chi-restraints excluded: chain I residue 928 CYS Chi-restraints excluded: chain I residue 995 LEU Chi-restraints excluded: chain I residue 1042 LEU Chi-restraints excluded: chain I residue 1178 THR Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 98 LEU Chi-restraints excluded: chain J residue 100 ILE Chi-restraints excluded: chain J residue 143 ILE Chi-restraints excluded: chain J residue 173 LEU Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 223 HIS Chi-restraints excluded: chain J residue 235 LEU Chi-restraints excluded: chain J residue 292 VAL Chi-restraints excluded: chain J residue 304 LEU Chi-restraints excluded: chain J residue 334 VAL Chi-restraints excluded: chain J residue 366 GLN Chi-restraints excluded: chain J residue 370 VAL Chi-restraints excluded: chain J residue 389 ASP Chi-restraints excluded: chain J residue 402 ILE Chi-restraints excluded: chain J residue 553 ASP Chi-restraints excluded: chain J residue 579 ASP Chi-restraints excluded: chain J residue 594 LEU Chi-restraints excluded: chain J residue 614 MET Chi-restraints excluded: chain J residue 645 VAL Chi-restraints excluded: chain J residue 648 ASN Chi-restraints excluded: chain J residue 751 VAL Chi-restraints excluded: chain J residue 755 THR Chi-restraints excluded: chain J residue 772 LEU Chi-restraints excluded: chain J residue 775 ILE Chi-restraints excluded: chain J residue 782 VAL Chi-restraints excluded: chain J residue 816 SER Chi-restraints excluded: chain J residue 823 ASP Chi-restraints excluded: chain J residue 836 ILE Chi-restraints excluded: chain J residue 837 LEU Chi-restraints excluded: chain J residue 879 THR Chi-restraints excluded: chain J residue 921 VAL Chi-restraints excluded: chain J residue 942 ILE Chi-restraints excluded: chain J residue 961 SER Chi-restraints excluded: chain K residue 34 LEU Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 125 SER Chi-restraints excluded: chain K residue 146 LEU Chi-restraints excluded: chain K residue 149 THR Chi-restraints excluded: chain K residue 239 THR Chi-restraints excluded: chain K residue 277 THR Chi-restraints excluded: chain K residue 314 LEU Chi-restraints excluded: chain K residue 342 THR Chi-restraints excluded: chain K residue 389 ASP Chi-restraints excluded: chain K residue 403 ASP Chi-restraints excluded: chain K residue 440 ASP Chi-restraints excluded: chain K residue 518 SER Chi-restraints excluded: chain K residue 590 ILE Chi-restraints excluded: chain K residue 601 SER Chi-restraints excluded: chain K residue 641 ILE Chi-restraints excluded: chain K residue 670 VAL Chi-restraints excluded: chain K residue 751 VAL Chi-restraints excluded: chain K residue 752 LEU Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain K residue 775 ILE Chi-restraints excluded: chain K residue 782 VAL Chi-restraints excluded: chain K residue 866 THR Chi-restraints excluded: chain K residue 904 ASP Chi-restraints excluded: chain K residue 963 MET Chi-restraints excluded: chain K residue 989 ARG Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain K residue 1051 ASP Chi-restraints excluded: chain K residue 1055 CYS Chi-restraints excluded: chain K residue 1121 SER Chi-restraints excluded: chain L residue 9 LEU Chi-restraints excluded: chain L residue 22 THR Chi-restraints excluded: chain L residue 96 GLU Chi-restraints excluded: chain L residue 108 HIS Chi-restraints excluded: chain L residue 141 THR Chi-restraints excluded: chain L residue 220 VAL Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 253 ASP Chi-restraints excluded: chain L residue 305 SER Chi-restraints excluded: chain L residue 379 MET Chi-restraints excluded: chain L residue 384 LEU Chi-restraints excluded: chain L residue 413 MET Chi-restraints excluded: chain L residue 415 SER Chi-restraints excluded: chain L residue 506 LEU Chi-restraints excluded: chain L residue 561 ASP Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 582 VAL Chi-restraints excluded: chain L residue 594 LEU Chi-restraints excluded: chain L residue 631 ILE Chi-restraints excluded: chain L residue 711 ILE Chi-restraints excluded: chain L residue 730 LEU Chi-restraints excluded: chain L residue 751 VAL Chi-restraints excluded: chain L residue 798 ILE Chi-restraints excluded: chain L residue 854 THR Chi-restraints excluded: chain L residue 858 ASN Chi-restraints excluded: chain L residue 887 THR Chi-restraints excluded: chain L residue 901 MET Chi-restraints excluded: chain L residue 918 THR Chi-restraints excluded: chain L residue 923 LEU Chi-restraints excluded: chain L residue 933 ILE Chi-restraints excluded: chain L residue 993 LEU Chi-restraints excluded: chain L residue 998 SER Chi-restraints excluded: chain L residue 1058 ASN Chi-restraints excluded: chain L residue 1059 SER Chi-restraints excluded: chain L residue 1235 MET Chi-restraints excluded: chain R residue 26 VAL Chi-restraints excluded: chain R residue 46 LEU Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 85 THR Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 166 SER Chi-restraints excluded: chain R residue 181 LEU Chi-restraints excluded: chain R residue 208 LEU Chi-restraints excluded: chain R residue 217 LEU Chi-restraints excluded: chain R residue 218 MET Chi-restraints excluded: chain R residue 229 LEU Chi-restraints excluded: chain R residue 256 ILE Chi-restraints excluded: chain R residue 263 SER Chi-restraints excluded: chain R residue 297 LEU Chi-restraints excluded: chain R residue 316 LEU Chi-restraints excluded: chain R residue 345 SER Chi-restraints excluded: chain R residue 382 THR Chi-restraints excluded: chain R residue 397 VAL Chi-restraints excluded: chain R residue 408 ILE Chi-restraints excluded: chain R residue 431 LEU Chi-restraints excluded: chain R residue 436 MET Chi-restraints excluded: chain R residue 454 GLN Chi-restraints excluded: chain R residue 512 ASP Chi-restraints excluded: chain R residue 514 SER Chi-restraints excluded: chain R residue 543 THR Chi-restraints excluded: chain R residue 564 ILE Chi-restraints excluded: chain R residue 565 GLU Chi-restraints excluded: chain R residue 635 VAL Chi-restraints excluded: chain R residue 663 VAL Chi-restraints excluded: chain R residue 713 ASP Chi-restraints excluded: chain R residue 724 THR Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 761 SER Chi-restraints excluded: chain R residue 842 SER Chi-restraints excluded: chain R residue 871 VAL Chi-restraints excluded: chain R residue 887 ILE Chi-restraints excluded: chain R residue 894 THR Chi-restraints excluded: chain R residue 942 LEU Chi-restraints excluded: chain R residue 1003 ILE Chi-restraints excluded: chain R residue 1012 VAL Chi-restraints excluded: chain R residue 1116 VAL Chi-restraints excluded: chain R residue 1158 LEU Chi-restraints excluded: chain R residue 1183 THR Chi-restraints excluded: chain R residue 1203 ASP Chi-restraints excluded: chain R residue 1238 VAL Chi-restraints excluded: chain U residue 10 VAL Chi-restraints excluded: chain U residue 55 GLU Chi-restraints excluded: chain U residue 58 ASP Chi-restraints excluded: chain U residue 63 LEU Chi-restraints excluded: chain U residue 99 ASP Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 143 THR Chi-restraints excluded: chain U residue 218 MET Chi-restraints excluded: chain U residue 223 ILE Chi-restraints excluded: chain U residue 240 SER Chi-restraints excluded: chain U residue 257 MET Chi-restraints excluded: chain U residue 304 VAL Chi-restraints excluded: chain U residue 305 VAL Chi-restraints excluded: chain U residue 321 HIS Chi-restraints excluded: chain U residue 327 ILE Chi-restraints excluded: chain U residue 329 GLU Chi-restraints excluded: chain U residue 382 ILE Chi-restraints excluded: chain U residue 401 ASP Chi-restraints excluded: chain U residue 404 ASP Chi-restraints excluded: chain U residue 413 LEU Chi-restraints excluded: chain U residue 428 SER Chi-restraints excluded: chain U residue 431 VAL Chi-restraints excluded: chain U residue 488 HIS Chi-restraints excluded: chain U residue 551 ILE Chi-restraints excluded: chain U residue 582 SER Chi-restraints excluded: chain U residue 605 LEU Chi-restraints excluded: chain U residue 617 GLU Chi-restraints excluded: chain U residue 618 ILE Chi-restraints excluded: chain U residue 627 LEU Chi-restraints excluded: chain U residue 652 ILE Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 688 LYS Chi-restraints excluded: chain U residue 700 PHE Chi-restraints excluded: chain a residue 256 VAL Chi-restraints excluded: chain a residue 294 SER Chi-restraints excluded: chain a residue 305 VAL Chi-restraints excluded: chain a residue 308 THR Chi-restraints excluded: chain a residue 314 VAL Chi-restraints excluded: chain a residue 331 ASN Chi-restraints excluded: chain a residue 366 VAL Chi-restraints excluded: chain a residue 393 SER Chi-restraints excluded: chain a residue 416 VAL Chi-restraints excluded: chain a residue 444 MET Chi-restraints excluded: chain a residue 450 VAL Chi-restraints excluded: chain a residue 491 VAL Chi-restraints excluded: chain a residue 500 SER Chi-restraints excluded: chain a residue 522 VAL Chi-restraints excluded: chain a residue 528 ASN Chi-restraints excluded: chain a residue 547 SER Chi-restraints excluded: chain a residue 554 THR Chi-restraints excluded: chain a residue 556 ILE Chi-restraints excluded: chain a residue 559 THR Chi-restraints excluded: chain a residue 578 LEU Chi-restraints excluded: chain a residue 661 THR Chi-restraints excluded: chain a residue 687 CYS Chi-restraints excluded: chain a residue 719 ILE Chi-restraints excluded: chain a residue 723 THR Chi-restraints excluded: chain a residue 755 LEU Chi-restraints excluded: chain a residue 802 LEU Chi-restraints excluded: chain a residue 845 THR Chi-restraints excluded: chain a residue 858 THR Chi-restraints excluded: chain a residue 888 SER Chi-restraints excluded: chain a residue 890 LYS Chi-restraints excluded: chain a residue 922 VAL Chi-restraints excluded: chain a residue 928 VAL Chi-restraints excluded: chain a residue 935 VAL Chi-restraints excluded: chain a residue 945 VAL Chi-restraints excluded: chain a residue 982 MET Chi-restraints excluded: chain a residue 1052 SER Chi-restraints excluded: chain a residue 1057 SER Chi-restraints excluded: chain a residue 1066 VAL Chi-restraints excluded: chain a residue 1132 THR Chi-restraints excluded: chain a residue 1134 GLU Chi-restraints excluded: chain a residue 1170 ILE Chi-restraints excluded: chain a residue 1171 THR Chi-restraints excluded: chain a residue 1199 ILE Chi-restraints excluded: chain a residue 1253 LEU Chi-restraints excluded: chain a residue 1255 ASN Chi-restraints excluded: chain a residue 1260 TYR Chi-restraints excluded: chain a residue 1268 THR Chi-restraints excluded: chain a residue 1274 VAL Chi-restraints excluded: chain b residue 219 HIS Chi-restraints excluded: chain b residue 226 SER Chi-restraints excluded: chain b residue 257 THR Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 336 LYS Chi-restraints excluded: chain b residue 338 LEU Chi-restraints excluded: chain b residue 361 MET Chi-restraints excluded: chain b residue 366 VAL Chi-restraints excluded: chain b residue 393 SER Chi-restraints excluded: chain b residue 405 ILE Chi-restraints excluded: chain b residue 416 VAL Chi-restraints excluded: chain b residue 423 VAL Chi-restraints excluded: chain b residue 425 SER Chi-restraints excluded: chain b residue 444 MET Chi-restraints excluded: chain b residue 454 SER Chi-restraints excluded: chain b residue 480 GLU Chi-restraints excluded: chain b residue 493 VAL Chi-restraints excluded: chain b residue 519 ILE Chi-restraints excluded: chain b residue 522 VAL Chi-restraints excluded: chain b residue 530 THR Chi-restraints excluded: chain b residue 589 SER Chi-restraints excluded: chain b residue 604 VAL Chi-restraints excluded: chain b residue 610 ASP Chi-restraints excluded: chain b residue 612 SER Chi-restraints excluded: chain b residue 620 VAL Chi-restraints excluded: chain b residue 622 SER Chi-restraints excluded: chain b residue 641 ASP Chi-restraints excluded: chain b residue 661 THR Chi-restraints excluded: chain b residue 670 THR Chi-restraints excluded: chain b residue 695 SER Chi-restraints excluded: chain b residue 754 THR Chi-restraints excluded: chain b residue 818 GLU Chi-restraints excluded: chain b residue 845 THR Chi-restraints excluded: chain b residue 850 THR Chi-restraints excluded: chain b residue 864 LEU Chi-restraints excluded: chain b residue 878 ASP Chi-restraints excluded: chain b residue 945 VAL Chi-restraints excluded: chain b residue 946 ASP Chi-restraints excluded: chain b residue 969 VAL Chi-restraints excluded: chain b residue 1008 THR Chi-restraints excluded: chain b residue 1014 GLU Chi-restraints excluded: chain b residue 1064 ASP Chi-restraints excluded: chain b residue 1065 LEU Chi-restraints excluded: chain b residue 1080 ASP Chi-restraints excluded: chain b residue 1084 SER Chi-restraints excluded: chain b residue 1127 ASP Chi-restraints excluded: chain b residue 1173 THR Chi-restraints excluded: chain b residue 1184 ILE Chi-restraints excluded: chain b residue 1212 THR Chi-restraints excluded: chain b residue 1243 THR Chi-restraints excluded: chain b residue 1264 THR Chi-restraints excluded: chain b residue 1274 VAL Chi-restraints excluded: chain c residue 236 SER Chi-restraints excluded: chain c residue 251 ASP Chi-restraints excluded: chain c residue 252 THR Chi-restraints excluded: chain c residue 262 LEU Chi-restraints excluded: chain c residue 264 THR Chi-restraints excluded: chain c residue 281 LEU Chi-restraints excluded: chain c residue 298 GLU Chi-restraints excluded: chain c residue 322 VAL Chi-restraints excluded: chain c residue 333 HIS Chi-restraints excluded: chain c residue 336 LYS Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 346 VAL Chi-restraints excluded: chain c residue 364 GLU Chi-restraints excluded: chain c residue 366 VAL Chi-restraints excluded: chain c residue 368 ASP Chi-restraints excluded: chain c residue 375 HIS Chi-restraints excluded: chain c residue 376 THR Chi-restraints excluded: chain c residue 425 SER Chi-restraints excluded: chain c residue 492 THR Chi-restraints excluded: chain c residue 493 VAL Chi-restraints excluded: chain c residue 520 ILE Chi-restraints excluded: chain c residue 543 LEU Chi-restraints excluded: chain c residue 547 SER Chi-restraints excluded: chain c residue 556 ILE Chi-restraints excluded: chain c residue 638 LEU Chi-restraints excluded: chain c residue 656 MET Chi-restraints excluded: chain c residue 670 THR Chi-restraints excluded: chain c residue 680 THR Chi-restraints excluded: chain c residue 725 ASN Chi-restraints excluded: chain c residue 743 ILE Chi-restraints excluded: chain c residue 751 THR Chi-restraints excluded: chain c residue 755 LEU Chi-restraints excluded: chain c residue 822 ILE Chi-restraints excluded: chain c residue 826 LEU Chi-restraints excluded: chain c residue 858 THR Chi-restraints excluded: chain c residue 859 GLN Chi-restraints excluded: chain c residue 863 SER Chi-restraints excluded: chain c residue 875 LEU Chi-restraints excluded: chain c residue 932 VAL Chi-restraints excluded: chain c residue 938 ILE Chi-restraints excluded: chain c residue 946 ASP Chi-restraints excluded: chain c residue 1008 THR Chi-restraints excluded: chain c residue 1019 VAL Chi-restraints excluded: chain c residue 1027 THR Chi-restraints excluded: chain c residue 1045 ILE Chi-restraints excluded: chain c residue 1052 SER Chi-restraints excluded: chain c residue 1084 SER Chi-restraints excluded: chain c residue 1118 ASN Chi-restraints excluded: chain c residue 1123 ASN Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1185 SER Chi-restraints excluded: chain c residue 1187 ASP Chi-restraints excluded: chain c residue 1188 HIS Chi-restraints excluded: chain c residue 1200 ILE Chi-restraints excluded: chain c residue 1215 SER Chi-restraints excluded: chain c residue 1239 ASP Chi-restraints excluded: chain c residue 1251 VAL Chi-restraints excluded: chain c residue 1271 VAL Chi-restraints excluded: chain d residue 219 HIS Chi-restraints excluded: chain d residue 224 ILE Chi-restraints excluded: chain d residue 252 THR Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 276 VAL Chi-restraints excluded: chain d residue 287 THR Chi-restraints excluded: chain d residue 302 SER Chi-restraints excluded: chain d residue 306 VAL Chi-restraints excluded: chain d residue 322 VAL Chi-restraints excluded: chain d residue 332 ILE Chi-restraints excluded: chain d residue 338 LEU Chi-restraints excluded: chain d residue 366 VAL Chi-restraints excluded: chain d residue 405 ILE Chi-restraints excluded: chain d residue 409 THR Chi-restraints excluded: chain d residue 417 SER Chi-restraints excluded: chain d residue 425 SER Chi-restraints excluded: chain d residue 441 ASN Chi-restraints excluded: chain d residue 460 SER Chi-restraints excluded: chain d residue 480 GLU Chi-restraints excluded: chain d residue 505 MET Chi-restraints excluded: chain d residue 522 VAL Chi-restraints excluded: chain d residue 547 SER Chi-restraints excluded: chain d residue 557 SER Chi-restraints excluded: chain d residue 570 THR Chi-restraints excluded: chain d residue 577 ILE Chi-restraints excluded: chain d residue 607 VAL Chi-restraints excluded: chain d residue 616 ASP Chi-restraints excluded: chain d residue 624 GLU Chi-restraints excluded: chain d residue 638 LEU Chi-restraints excluded: chain d residue 679 SER Chi-restraints excluded: chain d residue 690 ASN Chi-restraints excluded: chain d residue 697 ILE Chi-restraints excluded: chain d residue 719 ILE Chi-restraints excluded: chain d residue 723 THR Chi-restraints excluded: chain d residue 739 LEU Chi-restraints excluded: chain d residue 750 VAL Chi-restraints excluded: chain d residue 754 THR Chi-restraints excluded: chain d residue 780 ARG Chi-restraints excluded: chain d residue 797 LEU Chi-restraints excluded: chain d residue 806 MET Chi-restraints excluded: chain d residue 850 THR Chi-restraints excluded: chain d residue 863 SER Chi-restraints excluded: chain d residue 871 VAL Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 930 THR Chi-restraints excluded: chain d residue 938 ILE Chi-restraints excluded: chain d residue 969 VAL Chi-restraints excluded: chain d residue 975 THR Chi-restraints excluded: chain d residue 989 SER Chi-restraints excluded: chain d residue 1052 SER Chi-restraints excluded: chain d residue 1070 ASP Chi-restraints excluded: chain d residue 1105 GLU Chi-restraints excluded: chain d residue 1139 ILE Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1185 SER Chi-restraints excluded: chain d residue 1189 ASP Chi-restraints excluded: chain d residue 1191 SER Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 236 SER Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 257 THR Chi-restraints excluded: chain e residue 272 VAL Chi-restraints excluded: chain e residue 275 GLN Chi-restraints excluded: chain e residue 276 VAL Chi-restraints excluded: chain e residue 287 THR Chi-restraints excluded: chain e residue 343 THR Chi-restraints excluded: chain e residue 366 VAL Chi-restraints excluded: chain e residue 376 THR Chi-restraints excluded: chain e residue 417 SER Chi-restraints excluded: chain e residue 480 GLU Chi-restraints excluded: chain e residue 557 SER Chi-restraints excluded: chain e residue 559 THR Chi-restraints excluded: chain e residue 585 ASN Chi-restraints excluded: chain e residue 615 LYS Chi-restraints excluded: chain e residue 619 SER Chi-restraints excluded: chain e residue 620 VAL Chi-restraints excluded: chain e residue 628 ASP Chi-restraints excluded: chain e residue 651 THR Chi-restraints excluded: chain e residue 661 THR Chi-restraints excluded: chain e residue 668 ILE Chi-restraints excluded: chain e residue 670 THR Chi-restraints excluded: chain e residue 731 ASN Chi-restraints excluded: chain e residue 752 THR Chi-restraints excluded: chain e residue 770 GLU Chi-restraints excluded: chain e residue 821 VAL Chi-restraints excluded: chain e residue 822 ILE Chi-restraints excluded: chain e residue 826 LEU Chi-restraints excluded: chain e residue 858 THR Chi-restraints excluded: chain e residue 886 LEU Chi-restraints excluded: chain e residue 888 SER Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 908 MET Chi-restraints excluded: chain e residue 928 VAL Chi-restraints excluded: chain e residue 933 THR Chi-restraints excluded: chain e residue 935 VAL Chi-restraints excluded: chain e residue 1008 THR Chi-restraints excluded: chain e residue 1027 THR Chi-restraints excluded: chain e residue 1033 HIS Chi-restraints excluded: chain e residue 1044 ASP Chi-restraints excluded: chain e residue 1045 ILE Chi-restraints excluded: chain e residue 1070 ASP Chi-restraints excluded: chain e residue 1123 ASN Chi-restraints excluded: chain e residue 1141 MET Chi-restraints excluded: chain e residue 1161 ASN Chi-restraints excluded: chain e residue 1171 THR Chi-restraints excluded: chain e residue 1175 ILE Chi-restraints excluded: chain e residue 1185 SER Chi-restraints excluded: chain e residue 1229 VAL Chi-restraints excluded: chain e residue 1245 ILE Chi-restraints excluded: chain e residue 1247 LEU Chi-restraints excluded: chain e residue 1251 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1969 random chunks: chunk 1585 optimal weight: 3.9990 chunk 1080 optimal weight: 20.0000 chunk 27 optimal weight: 9.9990 chunk 1417 optimal weight: 9.9990 chunk 785 optimal weight: 6.9990 chunk 1624 optimal weight: 6.9990 chunk 1315 optimal weight: 10.0000 chunk 2 optimal weight: 6.9990 chunk 971 optimal weight: 40.0000 chunk 1708 optimal weight: 5.9990 chunk 480 optimal weight: 4.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 86 ASN ** 1 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 138 ASN 1 146 ASN 2 141 ASN 2 146 ASN 3 63 GLN ** 3 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 76 ASN ** 5 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 165 HIS A 415 ASN A1233 ASN B 415 ASN B 544 GLN ** B 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 917 ASN B1123 ASN ** B1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1213 ASN C 502 ASN ** C 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1000 GLN C1036 ASN ** C1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1205 ASN D 340 ASN ** D 671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 704 GLN D 710 HIS ** D1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 710 HIS ** E1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1123 ASN E1155 GLN ** H 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 797 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 284 HIS ** I 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 572 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1172 GLN I1215 GLN ** J 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 791 ASN J1058 ASN ** K 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 492 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 791 ASN K1079 GLN ** L1202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 583 ASN ** R 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 147 ASN U 536 ASN U 601 HIS ** U 666 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 528 ASN a 558 ASN a 937 GLN a1025 GLN a1255 ASN b1123 ASN ** c 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 625 ASN c1025 GLN d 184 HIS ** d 199 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 654 ASN d 710 HIS ** d 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d1255 ASN ** e1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8341 moved from start: 0.4487 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.073 160333 Z= 0.316 Angle : 0.641 15.784 219147 Z= 0.325 Chirality : 0.046 0.528 24832 Planarity : 0.005 0.083 28315 Dihedral : 5.867 170.740 21894 Min Nonbonded Distance : 2.056 Molprobity Statistics. All-atom Clashscore : 11.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.50 % Favored : 95.50 % Rotamer: Outliers : 5.44 % Allowed : 20.84 % Favored : 73.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.30 (0.06), residues: 19709 helix: 1.32 (0.07), residues: 6585 sheet: -0.58 (0.10), residues: 2632 loop : -1.11 (0.06), residues: 10492 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.001 TRP J1130 HIS 0.031 0.001 HIS H 492 PHE 0.035 0.001 PHE B 588 TYR 0.029 0.002 TYR K 31 ARG 0.013 0.001 ARG d 720 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4940 residues out of total 17307 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 942 poor density : 3998 time to evaluate : 13.198 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 2 53 TYR cc_start: 0.8597 (t80) cc_final: 0.8154 (t80) REVERT: 2 74 LYS cc_start: 0.9107 (ttpt) cc_final: 0.8690 (ttpt) REVERT: 2 97 GLU cc_start: 0.8922 (tm-30) cc_final: 0.8371 (tm-30) REVERT: 2 101 GLU cc_start: 0.7586 (mt-10) cc_final: 0.7179 (mt-10) REVERT: 2 138 ASN cc_start: 0.9055 (t0) cc_final: 0.8664 (t0) REVERT: 3 101 GLU cc_start: 0.8111 (mt-10) cc_final: 0.7863 (tt0) REVERT: 3 111 LYS cc_start: 0.8646 (tttp) cc_final: 0.8261 (ttmt) REVERT: 3 164 LYS cc_start: 0.9479 (OUTLIER) cc_final: 0.8957 (mtmm) REVERT: 4 54 LYS cc_start: 0.8865 (tptm) cc_final: 0.8579 (mmmm) REVERT: 4 111 LYS cc_start: 0.7422 (tptt) cc_final: 0.6959 (tptt) REVERT: 4 129 ASN cc_start: 0.9127 (p0) cc_final: 0.8522 (p0) REVERT: 4 164 LYS cc_start: 0.8682 (ttmm) cc_final: 0.8188 (mtpt) REVERT: 4 165 HIS cc_start: 0.7573 (OUTLIER) cc_final: 0.7120 (m-70) REVERT: 5 93 ASN cc_start: 0.8363 (t0) cc_final: 0.8062 (t0) REVERT: 5 112 ASP cc_start: 0.8330 (m-30) cc_final: 0.8110 (m-30) REVERT: 5 132 GLU cc_start: 0.7768 (tt0) cc_final: 0.7438 (tt0) REVERT: 5 138 ASN cc_start: 0.9076 (t0) cc_final: 0.8875 (t0) REVERT: A 243 LYS cc_start: 0.8780 (OUTLIER) cc_final: 0.8521 (mtpt) REVERT: A 533 GLN cc_start: 0.7944 (tm-30) cc_final: 0.7469 (tm-30) REVERT: A 758 THR cc_start: 0.9530 (OUTLIER) cc_final: 0.9178 (p) REVERT: A 825 MET cc_start: 0.8274 (OUTLIER) cc_final: 0.7982 (ptp) REVERT: A 1014 GLU cc_start: 0.5713 (tp30) cc_final: 0.4463 (mm-30) REVERT: A 1154 ARG cc_start: 0.8572 (mtp180) cc_final: 0.7283 (ttt-90) REVERT: A 1237 ASN cc_start: 0.8525 (t0) cc_final: 0.8322 (t0) REVERT: B 488 GLN cc_start: 0.8699 (OUTLIER) cc_final: 0.8050 (mt0) REVERT: B 524 ASN cc_start: 0.8385 (t0) cc_final: 0.8136 (t0) REVERT: B 544 GLN cc_start: 0.8716 (tp40) cc_final: 0.8476 (tp40) REVERT: B 554 THR cc_start: 0.8883 (p) cc_final: 0.8613 (t) REVERT: B 715 ASN cc_start: 0.8246 (OUTLIER) cc_final: 0.7841 (p0) REVERT: B 924 THR cc_start: 0.9360 (m) cc_final: 0.9105 (t) REVERT: B 1109 ILE cc_start: 0.9491 (OUTLIER) cc_final: 0.9192 (mt) REVERT: B 1171 THR cc_start: 0.8977 (OUTLIER) cc_final: 0.8475 (p) REVERT: C 342 GLU cc_start: 0.8265 (pp20) cc_final: 0.7807 (pp20) REVERT: C 401 LYS cc_start: 0.8614 (pttp) cc_final: 0.8326 (pttm) REVERT: C 411 MET cc_start: 0.8143 (ttt) cc_final: 0.7734 (ttt) REVERT: C 429 ASN cc_start: 0.8765 (t0) cc_final: 0.8452 (t0) REVERT: C 438 GLN cc_start: 0.8539 (tp40) cc_final: 0.8184 (tp40) REVERT: C 518 GLN cc_start: 0.8950 (tp40) cc_final: 0.8212 (mm-40) REVERT: C 660 GLU cc_start: 0.8081 (pm20) cc_final: 0.7610 (pm20) REVERT: C 846 MET cc_start: 0.8024 (tmm) cc_final: 0.7803 (tmm) REVERT: C 869 THR cc_start: 0.9070 (m) cc_final: 0.8855 (p) REVERT: C 909 TYR cc_start: 0.6588 (m-80) cc_final: 0.5472 (m-80) REVERT: C 985 GLU cc_start: 0.8375 (mp0) cc_final: 0.8148 (mp0) REVERT: C 988 LEU cc_start: 0.9227 (OUTLIER) cc_final: 0.8840 (mm) REVERT: C 1101 MET cc_start: 0.5391 (pmm) cc_final: 0.4768 (pmm) REVERT: C 1147 MET cc_start: 0.8545 (tmm) cc_final: 0.8193 (tmm) REVERT: C 1203 GLU cc_start: 0.8105 (pm20) cc_final: 0.7738 (pm20) REVERT: C 1213 ASN cc_start: 0.8724 (m-40) cc_final: 0.8261 (m110) REVERT: D 909 TYR cc_start: 0.5634 (m-10) cc_final: 0.4619 (m-80) REVERT: D 978 ASP cc_start: 0.8152 (t0) cc_final: 0.7901 (t0) REVERT: D 1044 ASP cc_start: 0.7673 (p0) cc_final: 0.7381 (p0) REVERT: D 1206 ASP cc_start: 0.8391 (OUTLIER) cc_final: 0.8022 (m-30) REVERT: D 1213 ASN cc_start: 0.8659 (m110) cc_final: 0.8383 (m110) REVERT: E 246 GLN cc_start: 0.7533 (tt0) cc_final: 0.7288 (tt0) REVERT: E 537 GLN cc_start: 0.8506 (tp40) cc_final: 0.8182 (tp40) REVERT: E 818 GLU cc_start: 0.7784 (pp20) cc_final: 0.7560 (pp20) REVERT: E 981 ASP cc_start: 0.8540 (p0) cc_final: 0.8095 (p0) REVERT: E 1015 MET cc_start: 0.8241 (tpp) cc_final: 0.7842 (tpt) REVERT: E 1230 GLU cc_start: 0.8647 (pm20) cc_final: 0.8375 (pm20) REVERT: E 1237 ASN cc_start: 0.8962 (t0) cc_final: 0.8656 (t0) REVERT: E 1247 LEU cc_start: 0.8525 (OUTLIER) cc_final: 0.8274 (tt) REVERT: E 1264 THR cc_start: 0.8955 (p) cc_final: 0.8655 (t) REVERT: H 191 ASP cc_start: 0.8327 (p0) cc_final: 0.8113 (p0) REVERT: H 349 ARG cc_start: 0.3153 (mtt180) cc_final: 0.2647 (mtt180) REVERT: H 559 ILE cc_start: 0.8795 (mm) cc_final: 0.8510 (tt) REVERT: H 577 ASP cc_start: 0.7439 (t0) cc_final: 0.7175 (t0) REVERT: H 614 MET cc_start: 0.7315 (tpp) cc_final: 0.7015 (tpp) REVERT: H 684 LEU cc_start: 0.9067 (mm) cc_final: 0.8707 (mt) REVERT: H 698 ASP cc_start: 0.7453 (OUTLIER) cc_final: 0.7144 (m-30) REVERT: H 756 SER cc_start: 0.8048 (m) cc_final: 0.7811 (m) REVERT: H 809 MET cc_start: 0.8388 (OUTLIER) cc_final: 0.7750 (mpp) REVERT: H 980 THR cc_start: 0.9349 (OUTLIER) cc_final: 0.8906 (p) REVERT: H 1016 MET cc_start: 0.7725 (tpp) cc_final: 0.7450 (tpp) REVERT: H 1052 VAL cc_start: 0.7689 (t) cc_final: 0.7271 (t) REVERT: H 1183 MET cc_start: 0.7219 (mmm) cc_final: 0.6617 (mpp) REVERT: I 349 ARG cc_start: 0.8406 (mtp180) cc_final: 0.7621 (mtt180) REVERT: I 413 MET cc_start: 0.8363 (mmm) cc_final: 0.7896 (mmm) REVERT: I 718 ASN cc_start: 0.7891 (m110) cc_final: 0.7492 (m110) REVERT: I 759 SER cc_start: 0.8723 (t) cc_final: 0.8189 (p) REVERT: I 837 LEU cc_start: 0.8706 (OUTLIER) cc_final: 0.8347 (mm) REVERT: I 1135 ASP cc_start: 0.4666 (OUTLIER) cc_final: 0.3886 (t0) REVERT: J 131 ASP cc_start: 0.8206 (t0) cc_final: 0.7747 (t0) REVERT: J 162 GLU cc_start: 0.7076 (tm-30) cc_final: 0.6735 (tm-30) REVERT: J 197 LYS cc_start: 0.8482 (mtpp) cc_final: 0.8044 (mtpp) REVERT: J 490 LEU cc_start: 0.9232 (mt) cc_final: 0.8931 (mt) REVERT: J 533 TRP cc_start: 0.8624 (t60) cc_final: 0.8120 (t60) REVERT: K 290 GLN cc_start: 0.5980 (mm110) cc_final: 0.5669 (mm110) REVERT: K 904 ASP cc_start: 0.8844 (OUTLIER) cc_final: 0.8425 (p0) REVERT: K 989 ARG cc_start: 0.8471 (OUTLIER) cc_final: 0.7985 (mtp180) REVERT: L 29 ASP cc_start: 0.7649 (t0) cc_final: 0.7434 (t0) REVERT: L 131 ASP cc_start: 0.8104 (t0) cc_final: 0.7674 (t0) REVERT: L 258 GLU cc_start: 0.8230 (tm-30) cc_final: 0.7997 (tp30) REVERT: L 350 TYR cc_start: 0.8350 (p90) cc_final: 0.8042 (p90) REVERT: L 436 SER cc_start: 0.7852 (m) cc_final: 0.7576 (p) REVERT: L 587 ASP cc_start: 0.7611 (t0) cc_final: 0.7407 (t0) REVERT: L 744 TYR cc_start: 0.8445 (p90) cc_final: 0.7855 (p90) REVERT: L 963 MET cc_start: 0.4830 (mtp) cc_final: 0.4588 (mtt) REVERT: R 76 ASP cc_start: 0.7371 (p0) cc_final: 0.7120 (p0) REVERT: R 232 ASP cc_start: 0.8271 (t0) cc_final: 0.8048 (t0) REVERT: R 459 ARG cc_start: 0.7003 (ttm110) cc_final: 0.6739 (ttm-80) REVERT: R 512 ASP cc_start: 0.8552 (OUTLIER) cc_final: 0.7668 (p0) REVERT: R 565 GLU cc_start: 0.5759 (OUTLIER) cc_final: 0.4786 (pt0) REVERT: R 662 ARG cc_start: 0.8002 (tpp80) cc_final: 0.7240 (ttm110) REVERT: R 804 GLU cc_start: 0.8479 (pp20) cc_final: 0.7982 (pp20) REVERT: R 941 LYS cc_start: 0.8952 (mmtt) cc_final: 0.8678 (mmtm) REVERT: R 968 GLU cc_start: 0.7774 (tm-30) cc_final: 0.7443 (tp30) REVERT: R 985 LYS cc_start: 0.8689 (ptmt) cc_final: 0.8473 (ttpt) REVERT: R 1029 GLU cc_start: 0.8244 (pp20) cc_final: 0.7201 (pp20) REVERT: R 1030 GLU cc_start: 0.8089 (mm-30) cc_final: 0.7700 (mm-30) REVERT: R 1192 MET cc_start: 0.8220 (ptm) cc_final: 0.7930 (ppp) REVERT: U 41 ASP cc_start: 0.6226 (t0) cc_final: 0.5894 (t70) REVERT: U 45 ASP cc_start: 0.8242 (m-30) cc_final: 0.7900 (m-30) REVERT: U 65 TYR cc_start: 0.7881 (m-80) cc_final: 0.7455 (m-80) REVERT: U 150 GLN cc_start: 0.8078 (mm110) cc_final: 0.7815 (mm110) REVERT: U 437 MET cc_start: 0.8062 (mmm) cc_final: 0.7660 (mmm) REVERT: U 513 GLN cc_start: 0.8669 (tp-100) cc_final: 0.8464 (tp-100) REVERT: U 604 LYS cc_start: 0.8083 (mttt) cc_final: 0.7137 (tttt) REVERT: U 657 GLU cc_start: 0.7706 (tm-30) cc_final: 0.7366 (tm-30) REVERT: U 666 GLN cc_start: 0.8035 (tm-30) cc_final: 0.7457 (tm-30) REVERT: a 221 THR cc_start: 0.9420 (m) cc_final: 0.9197 (p) REVERT: a 251 ASP cc_start: 0.7556 (t0) cc_final: 0.7015 (t0) REVERT: a 472 MET cc_start: 0.8827 (ttm) cc_final: 0.8437 (ttm) REVERT: a 613 TYR cc_start: 0.8964 (m-80) cc_final: 0.8663 (m-80) REVERT: a 664 MET cc_start: 0.8290 (mmm) cc_final: 0.7491 (mmt) REVERT: a 946 ASP cc_start: 0.6812 (p0) cc_final: 0.6281 (p0) REVERT: a 1087 MET cc_start: 0.3882 (mmp) cc_final: 0.2322 (mmm) REVERT: a 1093 MET cc_start: 0.8120 (mmm) cc_final: 0.7654 (mmm) REVERT: b 329 GLU cc_start: 0.7841 (tp30) cc_final: 0.7587 (tp30) REVERT: b 364 GLU cc_start: 0.8149 (mt-10) cc_final: 0.7884 (mt-10) REVERT: b 530 THR cc_start: 0.8940 (OUTLIER) cc_final: 0.8643 (m) REVERT: b 650 MET cc_start: 0.8802 (mmm) cc_final: 0.8579 (mmp) REVERT: b 660 GLU cc_start: 0.6959 (pt0) cc_final: 0.6376 (pt0) REVERT: b 723 THR cc_start: 0.8985 (OUTLIER) cc_final: 0.8704 (p) REVERT: b 804 LYS cc_start: 0.8551 (ttmm) cc_final: 0.8331 (ttmm) REVERT: b 859 GLN cc_start: 0.8323 (mm-40) cc_final: 0.8122 (mm-40) REVERT: b 903 ASP cc_start: 0.8453 (t0) cc_final: 0.8165 (t0) REVERT: b 1044 ASP cc_start: 0.7472 (p0) cc_final: 0.7128 (p0) REVERT: b 1064 ASP cc_start: 0.6787 (OUTLIER) cc_final: 0.6154 (m-30) REVERT: b 1168 GLU cc_start: 0.8517 (mm-30) cc_final: 0.8136 (mm-30) REVERT: b 1272 MET cc_start: 0.7026 (mtm) cc_final: 0.6815 (mtp) REVERT: c 262 LEU cc_start: 0.8925 (OUTLIER) cc_final: 0.8655 (pp) REVERT: c 279 ASP cc_start: 0.7115 (m-30) cc_final: 0.6480 (m-30) REVERT: c 368 ASP cc_start: 0.8216 (OUTLIER) cc_final: 0.7751 (t0) REVERT: c 471 ARG cc_start: 0.8115 (mtp180) cc_final: 0.7849 (ttt90) REVERT: c 636 LEU cc_start: 0.9469 (mt) cc_final: 0.9247 (mt) REVERT: c 638 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8901 (mp) REVERT: c 650 MET cc_start: 0.8945 (mmm) cc_final: 0.8494 (mmm) REVERT: c 840 ARG cc_start: 0.8421 (OUTLIER) cc_final: 0.7673 (ttm170) REVERT: c 859 GLN cc_start: 0.8266 (OUTLIER) cc_final: 0.7895 (mm-40) REVERT: c 921 ASP cc_start: 0.8223 (m-30) cc_final: 0.7802 (m-30) REVERT: c 994 MET cc_start: 0.7984 (ppp) cc_final: 0.7240 (ppp) REVERT: c 1118 ASN cc_start: 0.9140 (OUTLIER) cc_final: 0.8777 (p0) REVERT: d 406 MET cc_start: 0.8868 (mtm) cc_final: 0.8310 (mtp) REVERT: d 444 MET cc_start: 0.8831 (ttp) cc_final: 0.8479 (ttt) REVERT: d 471 ARG cc_start: 0.5942 (mtt-85) cc_final: 0.5599 (tpt170) REVERT: d 554 THR cc_start: 0.8600 (p) cc_final: 0.8378 (p) REVERT: d 558 ASN cc_start: 0.8223 (m-40) cc_final: 0.7992 (m-40) REVERT: d 571 LEU cc_start: 0.8916 (OUTLIER) cc_final: 0.8640 (tt) REVERT: d 578 LEU cc_start: 0.8949 (mm) cc_final: 0.8738 (mm) REVERT: d 587 ASP cc_start: 0.8076 (t0) cc_final: 0.7793 (t0) REVERT: d 690 ASN cc_start: 0.8186 (OUTLIER) cc_final: 0.7680 (p0) REVERT: d 855 ASP cc_start: 0.7964 (p0) cc_final: 0.7629 (p0) REVERT: d 1081 CYS cc_start: 0.7685 (p) cc_final: 0.7350 (p) REVERT: d 1116 GLN cc_start: 0.8711 (tt0) cc_final: 0.8337 (tt0) REVERT: d 1262 TYR cc_start: 0.8685 (m-10) cc_final: 0.8297 (m-10) REVERT: e 411 MET cc_start: 0.8268 (tmm) cc_final: 0.7989 (ttt) REVERT: e 439 MET cc_start: 0.8096 (ptp) cc_final: 0.7680 (ptt) REVERT: e 531 VAL cc_start: 0.9144 (OUTLIER) cc_final: 0.8921 (t) REVERT: e 634 LEU cc_start: 0.9337 (tp) cc_final: 0.9105 (tt) REVERT: e 818 GLU cc_start: 0.6555 (mt-10) cc_final: 0.5927 (mt-10) REVERT: e 901 TYR cc_start: 0.8220 (m-80) cc_final: 0.7257 (m-80) REVERT: e 967 GLU cc_start: 0.8242 (tp30) cc_final: 0.7990 (tp30) REVERT: e 1044 ASP cc_start: 0.8151 (OUTLIER) cc_final: 0.7685 (p0) REVERT: e 1087 MET cc_start: 0.7559 (mmm) cc_final: 0.7338 (mmm) REVERT: e 1245 ILE cc_start: 0.9170 (OUTLIER) cc_final: 0.8968 (pp) REVERT: e 1262 TYR cc_start: 0.8162 (m-10) cc_final: 0.7453 (m-10) outliers start: 942 outliers final: 710 residues processed: 4486 average time/residue: 1.2499 time to fit residues: 10091.3742 Evaluate side-chains 4469 residues out of total 17307 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 745 poor density : 3724 time to evaluate : 12.184 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 59 ILE Chi-restraints excluded: chain 1 residue 67 GLU Chi-restraints excluded: chain 1 residue 92 VAL Chi-restraints excluded: chain 1 residue 101 GLU Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 114 GLU Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 139 VAL Chi-restraints excluded: chain 2 residue 59 ILE Chi-restraints excluded: chain 2 residue 62 VAL Chi-restraints excluded: chain 2 residue 66 THR Chi-restraints excluded: chain 2 residue 71 LEU Chi-restraints excluded: chain 2 residue 92 VAL Chi-restraints excluded: chain 2 residue 106 THR Chi-restraints excluded: chain 2 residue 127 ILE Chi-restraints excluded: chain 2 residue 136 SER Chi-restraints excluded: chain 2 residue 151 SER Chi-restraints excluded: chain 2 residue 162 VAL Chi-restraints excluded: chain 3 residue 49 ASN Chi-restraints excluded: chain 3 residue 74 LYS Chi-restraints excluded: chain 3 residue 96 VAL Chi-restraints excluded: chain 3 residue 106 THR Chi-restraints excluded: chain 3 residue 117 LYS Chi-restraints excluded: chain 3 residue 120 VAL Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 3 residue 164 LYS Chi-restraints excluded: chain 4 residue 8 THR Chi-restraints excluded: chain 4 residue 68 SER Chi-restraints excluded: chain 4 residue 86 ASN Chi-restraints excluded: chain 4 residue 120 VAL Chi-restraints excluded: chain 4 residue 125 THR Chi-restraints excluded: chain 4 residue 139 VAL Chi-restraints excluded: chain 4 residue 146 ASN Chi-restraints excluded: chain 4 residue 151 SER Chi-restraints excluded: chain 4 residue 165 HIS Chi-restraints excluded: chain 5 residue 48 SER Chi-restraints excluded: chain 5 residue 50 CYS Chi-restraints excluded: chain 5 residue 63 GLN Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 127 ILE Chi-restraints excluded: chain 5 residue 158 THR Chi-restraints excluded: chain 5 residue 162 VAL Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 243 LYS Chi-restraints excluded: chain A residue 244 THR Chi-restraints excluded: chain A residue 256 VAL Chi-restraints excluded: chain A residue 284 THR Chi-restraints excluded: chain A residue 298 GLU Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 346 VAL Chi-restraints excluded: chain A residue 353 MET Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 366 VAL Chi-restraints excluded: chain A residue 387 GLU Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 479 ILE Chi-restraints excluded: chain A residue 495 SER Chi-restraints excluded: chain A residue 520 ILE Chi-restraints excluded: chain A residue 525 ILE Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain A residue 547 SER Chi-restraints excluded: chain A residue 549 LEU Chi-restraints excluded: chain A residue 563 VAL Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 607 VAL Chi-restraints excluded: chain A residue 609 ASP Chi-restraints excluded: chain A residue 610 ASP Chi-restraints excluded: chain A residue 624 GLU Chi-restraints excluded: chain A residue 631 ILE Chi-restraints excluded: chain A residue 632 LEU Chi-restraints excluded: chain A residue 638 LEU Chi-restraints excluded: chain A residue 651 THR Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 738 VAL Chi-restraints excluded: chain A residue 758 THR Chi-restraints excluded: chain A residue 770 GLU Chi-restraints excluded: chain A residue 821 VAL Chi-restraints excluded: chain A residue 825 MET Chi-restraints excluded: chain A residue 838 LEU Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 869 THR Chi-restraints excluded: chain A residue 875 LEU Chi-restraints excluded: chain A residue 911 ASP Chi-restraints excluded: chain A residue 923 ILE Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 938 ILE Chi-restraints excluded: chain A residue 941 THR Chi-restraints excluded: chain A residue 1030 VAL Chi-restraints excluded: chain A residue 1044 ASP Chi-restraints excluded: chain A residue 1119 THR Chi-restraints excluded: chain A residue 1190 ILE Chi-restraints excluded: chain A residue 1203 GLU Chi-restraints excluded: chain A residue 1216 SER Chi-restraints excluded: chain A residue 1239 ASP Chi-restraints excluded: chain A residue 1245 ILE Chi-restraints excluded: chain A residue 1264 THR Chi-restraints excluded: chain B residue 244 THR Chi-restraints excluded: chain B residue 269 VAL Chi-restraints excluded: chain B residue 304 ILE Chi-restraints excluded: chain B residue 306 VAL Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 370 LEU Chi-restraints excluded: chain B residue 488 GLN Chi-restraints excluded: chain B residue 492 THR Chi-restraints excluded: chain B residue 495 SER Chi-restraints excluded: chain B residue 547 SER Chi-restraints excluded: chain B residue 559 THR Chi-restraints excluded: chain B residue 595 LEU Chi-restraints excluded: chain B residue 608 ILE Chi-restraints excluded: chain B residue 612 SER Chi-restraints excluded: chain B residue 616 ASP Chi-restraints excluded: chain B residue 622 SER Chi-restraints excluded: chain B residue 624 GLU Chi-restraints excluded: chain B residue 651 THR Chi-restraints excluded: chain B residue 691 ILE Chi-restraints excluded: chain B residue 715 ASN Chi-restraints excluded: chain B residue 738 VAL Chi-restraints excluded: chain B residue 774 ASN Chi-restraints excluded: chain B residue 792 SER Chi-restraints excluded: chain B residue 822 ILE Chi-restraints excluded: chain B residue 825 MET Chi-restraints excluded: chain B residue 841 ASP Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 878 ASP Chi-restraints excluded: chain B residue 923 ILE Chi-restraints excluded: chain B residue 938 ILE Chi-restraints excluded: chain B residue 975 THR Chi-restraints excluded: chain B residue 1040 ILE Chi-restraints excluded: chain B residue 1080 ASP Chi-restraints excluded: chain B residue 1087 MET Chi-restraints excluded: chain B residue 1105 GLU Chi-restraints excluded: chain B residue 1109 ILE Chi-restraints excluded: chain B residue 1170 ILE Chi-restraints excluded: chain B residue 1171 THR Chi-restraints excluded: chain B residue 1203 GLU Chi-restraints excluded: chain B residue 1264 THR Chi-restraints excluded: chain C residue 219 HIS Chi-restraints excluded: chain C residue 222 GLU Chi-restraints excluded: chain C residue 225 SER Chi-restraints excluded: chain C residue 247 LEU Chi-restraints excluded: chain C residue 251 ASP Chi-restraints excluded: chain C residue 288 SER Chi-restraints excluded: chain C residue 306 VAL Chi-restraints excluded: chain C residue 312 SER Chi-restraints excluded: chain C residue 367 LEU Chi-restraints excluded: chain C residue 393 SER Chi-restraints excluded: chain C residue 409 THR Chi-restraints excluded: chain C residue 431 VAL Chi-restraints excluded: chain C residue 460 SER Chi-restraints excluded: chain C residue 501 VAL Chi-restraints excluded: chain C residue 525 ILE Chi-restraints excluded: chain C residue 538 ASP Chi-restraints excluded: chain C residue 542 LEU Chi-restraints excluded: chain C residue 604 VAL Chi-restraints excluded: chain C residue 610 ASP Chi-restraints excluded: chain C residue 687 CYS Chi-restraints excluded: chain C residue 691 ILE Chi-restraints excluded: chain C residue 745 HIS Chi-restraints excluded: chain C residue 754 THR Chi-restraints excluded: chain C residue 760 GLU Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 786 THR Chi-restraints excluded: chain C residue 802 LEU Chi-restraints excluded: chain C residue 833 VAL Chi-restraints excluded: chain C residue 841 ASP Chi-restraints excluded: chain C residue 847 VAL Chi-restraints excluded: chain C residue 858 THR Chi-restraints excluded: chain C residue 864 LEU Chi-restraints excluded: chain C residue 908 MET Chi-restraints excluded: chain C residue 922 VAL Chi-restraints excluded: chain C residue 923 ILE Chi-restraints excluded: chain C residue 934 LEU Chi-restraints excluded: chain C residue 938 ILE Chi-restraints excluded: chain C residue 980 SER Chi-restraints excluded: chain C residue 984 LEU Chi-restraints excluded: chain C residue 987 LEU Chi-restraints excluded: chain C residue 988 LEU Chi-restraints excluded: chain C residue 1000 GLN Chi-restraints excluded: chain C residue 1065 LEU Chi-restraints excluded: chain C residue 1135 LEU Chi-restraints excluded: chain C residue 1170 ILE Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1189 ASP Chi-restraints excluded: chain C residue 1211 CYS Chi-restraints excluded: chain C residue 1239 ASP Chi-restraints excluded: chain C residue 1243 THR Chi-restraints excluded: chain C residue 1255 ASN Chi-restraints excluded: chain C residue 1256 VAL Chi-restraints excluded: chain C residue 1257 VAL Chi-restraints excluded: chain C residue 1264 THR Chi-restraints excluded: chain D residue 251 ASP Chi-restraints excluded: chain D residue 264 THR Chi-restraints excluded: chain D residue 346 VAL Chi-restraints excluded: chain D residue 359 LEU Chi-restraints excluded: chain D residue 446 GLU Chi-restraints excluded: chain D residue 460 SER Chi-restraints excluded: chain D residue 483 LEU Chi-restraints excluded: chain D residue 492 THR Chi-restraints excluded: chain D residue 502 ASN Chi-restraints excluded: chain D residue 522 VAL Chi-restraints excluded: chain D residue 531 VAL Chi-restraints excluded: chain D residue 532 ILE Chi-restraints excluded: chain D residue 540 SER Chi-restraints excluded: chain D residue 544 GLN Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 564 SER Chi-restraints excluded: chain D residue 572 SER Chi-restraints excluded: chain D residue 577 ILE Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 611 SER Chi-restraints excluded: chain D residue 619 SER Chi-restraints excluded: chain D residue 620 VAL Chi-restraints excluded: chain D residue 638 LEU Chi-restraints excluded: chain D residue 698 ASP Chi-restraints excluded: chain D residue 751 THR Chi-restraints excluded: chain D residue 776 VAL Chi-restraints excluded: chain D residue 781 TYR Chi-restraints excluded: chain D residue 865 SER Chi-restraints excluded: chain D residue 868 ASN Chi-restraints excluded: chain D residue 869 THR Chi-restraints excluded: chain D residue 873 VAL Chi-restraints excluded: chain D residue 914 VAL Chi-restraints excluded: chain D residue 923 ILE Chi-restraints excluded: chain D residue 947 ARG Chi-restraints excluded: chain D residue 984 LEU Chi-restraints excluded: chain D residue 1011 VAL Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1065 LEU Chi-restraints excluded: chain D residue 1105 GLU Chi-restraints excluded: chain D residue 1174 SER Chi-restraints excluded: chain D residue 1177 SER Chi-restraints excluded: chain D residue 1189 ASP Chi-restraints excluded: chain D residue 1206 ASP Chi-restraints excluded: chain D residue 1229 VAL Chi-restraints excluded: chain D residue 1236 THR Chi-restraints excluded: chain D residue 1268 THR Chi-restraints excluded: chain E residue 247 LEU Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 314 VAL Chi-restraints excluded: chain E residue 315 ASP Chi-restraints excluded: chain E residue 332 ILE Chi-restraints excluded: chain E residue 376 THR Chi-restraints excluded: chain E residue 445 SER Chi-restraints excluded: chain E residue 450 VAL Chi-restraints excluded: chain E residue 483 LEU Chi-restraints excluded: chain E residue 493 VAL Chi-restraints excluded: chain E residue 505 MET Chi-restraints excluded: chain E residue 543 LEU Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 586 SER Chi-restraints excluded: chain E residue 595 LEU Chi-restraints excluded: chain E residue 605 THR Chi-restraints excluded: chain E residue 607 VAL Chi-restraints excluded: chain E residue 636 LEU Chi-restraints excluded: chain E residue 650 MET Chi-restraints excluded: chain E residue 661 THR Chi-restraints excluded: chain E residue 679 SER Chi-restraints excluded: chain E residue 680 THR Chi-restraints excluded: chain E residue 738 VAL Chi-restraints excluded: chain E residue 745 HIS Chi-restraints excluded: chain E residue 760 GLU Chi-restraints excluded: chain E residue 777 ASP Chi-restraints excluded: chain E residue 792 SER Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 869 THR Chi-restraints excluded: chain E residue 870 THR Chi-restraints excluded: chain E residue 922 VAL Chi-restraints excluded: chain E residue 975 THR Chi-restraints excluded: chain E residue 1064 ASP Chi-restraints excluded: chain E residue 1065 LEU Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1105 GLU Chi-restraints excluded: chain E residue 1175 ILE Chi-restraints excluded: chain E residue 1186 SER Chi-restraints excluded: chain E residue 1189 ASP Chi-restraints excluded: chain E residue 1192 SER Chi-restraints excluded: chain E residue 1203 GLU Chi-restraints excluded: chain E residue 1229 VAL Chi-restraints excluded: chain E residue 1236 THR Chi-restraints excluded: chain E residue 1247 LEU Chi-restraints excluded: chain E residue 1256 VAL Chi-restraints excluded: chain H residue 27 LEU Chi-restraints excluded: chain H residue 34 LEU Chi-restraints excluded: chain H residue 125 SER Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 249 ILE Chi-restraints excluded: chain H residue 336 SER Chi-restraints excluded: chain H residue 356 ASP Chi-restraints excluded: chain H residue 408 ASP Chi-restraints excluded: chain H residue 535 GLN Chi-restraints excluded: chain H residue 586 ASP Chi-restraints excluded: chain H residue 698 ASP Chi-restraints excluded: chain H residue 751 VAL Chi-restraints excluded: chain H residue 791 ASN Chi-restraints excluded: chain H residue 809 MET Chi-restraints excluded: chain H residue 816 SER Chi-restraints excluded: chain H residue 821 ASP Chi-restraints excluded: chain H residue 825 VAL Chi-restraints excluded: chain H residue 836 ILE Chi-restraints excluded: chain H residue 866 THR Chi-restraints excluded: chain H residue 889 MET Chi-restraints excluded: chain H residue 918 THR Chi-restraints excluded: chain H residue 980 THR Chi-restraints excluded: chain H residue 1036 VAL Chi-restraints excluded: chain H residue 1088 SER Chi-restraints excluded: chain H residue 1235 MET Chi-restraints excluded: chain H residue 1285 THR Chi-restraints excluded: chain I residue 29 ASP Chi-restraints excluded: chain I residue 84 GLN Chi-restraints excluded: chain I residue 133 LEU Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 223 HIS Chi-restraints excluded: chain I residue 237 THR Chi-restraints excluded: chain I residue 238 LEU Chi-restraints excluded: chain I residue 285 LEU Chi-restraints excluded: chain I residue 365 THR Chi-restraints excluded: chain I residue 373 ASN Chi-restraints excluded: chain I residue 403 ASP Chi-restraints excluded: chain I residue 586 ASP Chi-restraints excluded: chain I residue 596 GLU Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 650 GLU Chi-restraints excluded: chain I residue 654 VAL Chi-restraints excluded: chain I residue 697 VAL Chi-restraints excluded: chain I residue 717 SER Chi-restraints excluded: chain I residue 755 THR Chi-restraints excluded: chain I residue 815 VAL Chi-restraints excluded: chain I residue 830 THR Chi-restraints excluded: chain I residue 837 LEU Chi-restraints excluded: chain I residue 860 CYS Chi-restraints excluded: chain I residue 882 ARG Chi-restraints excluded: chain I residue 901 MET Chi-restraints excluded: chain I residue 1042 LEU Chi-restraints excluded: chain I residue 1100 THR Chi-restraints excluded: chain I residue 1135 ASP Chi-restraints excluded: chain I residue 1178 THR Chi-restraints excluded: chain I residue 1180 THR Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 100 ILE Chi-restraints excluded: chain J residue 143 ILE Chi-restraints excluded: chain J residue 173 LEU Chi-restraints excluded: chain J residue 214 HIS Chi-restraints excluded: chain J residue 235 LEU Chi-restraints excluded: chain J residue 292 VAL Chi-restraints excluded: chain J residue 342 THR Chi-restraints excluded: chain J residue 370 VAL Chi-restraints excluded: chain J residue 389 ASP Chi-restraints excluded: chain J residue 553 ASP Chi-restraints excluded: chain J residue 579 ASP Chi-restraints excluded: chain J residue 645 VAL Chi-restraints excluded: chain J residue 648 ASN Chi-restraints excluded: chain J residue 751 VAL Chi-restraints excluded: chain J residue 755 THR Chi-restraints excluded: chain J residue 772 LEU Chi-restraints excluded: chain J residue 775 ILE Chi-restraints excluded: chain J residue 782 VAL Chi-restraints excluded: chain J residue 791 ASN Chi-restraints excluded: chain J residue 823 ASP Chi-restraints excluded: chain J residue 836 ILE Chi-restraints excluded: chain J residue 837 LEU Chi-restraints excluded: chain J residue 879 THR Chi-restraints excluded: chain J residue 921 VAL Chi-restraints excluded: chain J residue 942 ILE Chi-restraints excluded: chain J residue 980 THR Chi-restraints excluded: chain J residue 1073 ILE Chi-restraints excluded: chain J residue 1240 VAL Chi-restraints excluded: chain K residue 22 THR Chi-restraints excluded: chain K residue 34 LEU Chi-restraints excluded: chain K residue 125 SER Chi-restraints excluded: chain K residue 146 LEU Chi-restraints excluded: chain K residue 239 THR Chi-restraints excluded: chain K residue 277 THR Chi-restraints excluded: chain K residue 314 LEU Chi-restraints excluded: chain K residue 342 THR Chi-restraints excluded: chain K residue 389 ASP Chi-restraints excluded: chain K residue 403 ASP Chi-restraints excluded: chain K residue 425 ASP Chi-restraints excluded: chain K residue 440 ASP Chi-restraints excluded: chain K residue 482 SER Chi-restraints excluded: chain K residue 518 SER Chi-restraints excluded: chain K residue 590 ILE Chi-restraints excluded: chain K residue 597 SER Chi-restraints excluded: chain K residue 601 SER Chi-restraints excluded: chain K residue 641 ILE Chi-restraints excluded: chain K residue 752 LEU Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain K residue 756 SER Chi-restraints excluded: chain K residue 825 VAL Chi-restraints excluded: chain K residue 860 CYS Chi-restraints excluded: chain K residue 866 THR Chi-restraints excluded: chain K residue 904 ASP Chi-restraints excluded: chain K residue 963 MET Chi-restraints excluded: chain K residue 966 LEU Chi-restraints excluded: chain K residue 989 ARG Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain K residue 1055 CYS Chi-restraints excluded: chain K residue 1079 GLN Chi-restraints excluded: chain K residue 1121 SER Chi-restraints excluded: chain K residue 1206 VAL Chi-restraints excluded: chain L residue 9 LEU Chi-restraints excluded: chain L residue 22 THR Chi-restraints excluded: chain L residue 23 ARG Chi-restraints excluded: chain L residue 141 THR Chi-restraints excluded: chain L residue 220 VAL Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 305 SER Chi-restraints excluded: chain L residue 384 LEU Chi-restraints excluded: chain L residue 413 MET Chi-restraints excluded: chain L residue 415 SER Chi-restraints excluded: chain L residue 506 LEU Chi-restraints excluded: chain L residue 561 ASP Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 582 VAL Chi-restraints excluded: chain L residue 594 LEU Chi-restraints excluded: chain L residue 631 ILE Chi-restraints excluded: chain L residue 645 VAL Chi-restraints excluded: chain L residue 710 SER Chi-restraints excluded: chain L residue 711 ILE Chi-restraints excluded: chain L residue 727 ILE Chi-restraints excluded: chain L residue 730 LEU Chi-restraints excluded: chain L residue 854 THR Chi-restraints excluded: chain L residue 858 ASN Chi-restraints excluded: chain L residue 879 THR Chi-restraints excluded: chain L residue 881 VAL Chi-restraints excluded: chain L residue 901 MET Chi-restraints excluded: chain L residue 918 THR Chi-restraints excluded: chain L residue 923 LEU Chi-restraints excluded: chain L residue 982 VAL Chi-restraints excluded: chain L residue 993 LEU Chi-restraints excluded: chain L residue 1180 THR Chi-restraints excluded: chain L residue 1235 MET Chi-restraints excluded: chain R residue 26 VAL Chi-restraints excluded: chain R residue 62 THR Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 85 THR Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 109 LEU Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 141 GLU Chi-restraints excluded: chain R residue 166 SER Chi-restraints excluded: chain R residue 181 LEU Chi-restraints excluded: chain R residue 197 ILE Chi-restraints excluded: chain R residue 208 LEU Chi-restraints excluded: chain R residue 218 MET Chi-restraints excluded: chain R residue 229 LEU Chi-restraints excluded: chain R residue 256 ILE Chi-restraints excluded: chain R residue 263 SER Chi-restraints excluded: chain R residue 297 LEU Chi-restraints excluded: chain R residue 316 LEU Chi-restraints excluded: chain R residue 397 VAL Chi-restraints excluded: chain R residue 399 ILE Chi-restraints excluded: chain R residue 408 ILE Chi-restraints excluded: chain R residue 431 LEU Chi-restraints excluded: chain R residue 454 GLN Chi-restraints excluded: chain R residue 512 ASP Chi-restraints excluded: chain R residue 514 SER Chi-restraints excluded: chain R residue 535 GLN Chi-restraints excluded: chain R residue 564 ILE Chi-restraints excluded: chain R residue 565 GLU Chi-restraints excluded: chain R residue 635 VAL Chi-restraints excluded: chain R residue 713 ASP Chi-restraints excluded: chain R residue 719 LEU Chi-restraints excluded: chain R residue 724 THR Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 761 SER Chi-restraints excluded: chain R residue 871 VAL Chi-restraints excluded: chain R residue 887 ILE Chi-restraints excluded: chain R residue 889 SER Chi-restraints excluded: chain R residue 894 THR Chi-restraints excluded: chain R residue 984 LEU Chi-restraints excluded: chain R residue 1003 ILE Chi-restraints excluded: chain R residue 1057 LEU Chi-restraints excluded: chain R residue 1116 VAL Chi-restraints excluded: chain R residue 1158 LEU Chi-restraints excluded: chain R residue 1165 GLN Chi-restraints excluded: chain R residue 1183 THR Chi-restraints excluded: chain R residue 1203 ASP Chi-restraints excluded: chain R residue 1238 VAL Chi-restraints excluded: chain U residue 27 ASP Chi-restraints excluded: chain U residue 58 ASP Chi-restraints excluded: chain U residue 99 ASP Chi-restraints excluded: chain U residue 106 LEU Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 143 THR Chi-restraints excluded: chain U residue 223 ILE Chi-restraints excluded: chain U residue 240 SER Chi-restraints excluded: chain U residue 257 MET Chi-restraints excluded: chain U residue 299 ASN Chi-restraints excluded: chain U residue 304 VAL Chi-restraints excluded: chain U residue 305 VAL Chi-restraints excluded: chain U residue 321 HIS Chi-restraints excluded: chain U residue 327 ILE Chi-restraints excluded: chain U residue 401 ASP Chi-restraints excluded: chain U residue 404 ASP Chi-restraints excluded: chain U residue 405 PHE Chi-restraints excluded: chain U residue 413 LEU Chi-restraints excluded: chain U residue 428 SER Chi-restraints excluded: chain U residue 431 VAL Chi-restraints excluded: chain U residue 488 HIS Chi-restraints excluded: chain U residue 504 LYS Chi-restraints excluded: chain U residue 582 SER Chi-restraints excluded: chain U residue 617 GLU Chi-restraints excluded: chain U residue 627 LEU Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 688 LYS Chi-restraints excluded: chain U residue 700 PHE Chi-restraints excluded: chain U residue 729 LEU Chi-restraints excluded: chain a residue 256 VAL Chi-restraints excluded: chain a residue 269 VAL Chi-restraints excluded: chain a residue 305 VAL Chi-restraints excluded: chain a residue 308 THR Chi-restraints excluded: chain a residue 366 VAL Chi-restraints excluded: chain a residue 393 SER Chi-restraints excluded: chain a residue 416 VAL Chi-restraints excluded: chain a residue 480 GLU Chi-restraints excluded: chain a residue 491 VAL Chi-restraints excluded: chain a residue 500 SER Chi-restraints excluded: chain a residue 539 ILE Chi-restraints excluded: chain a residue 547 SER Chi-restraints excluded: chain a residue 556 ILE Chi-restraints excluded: chain a residue 559 THR Chi-restraints excluded: chain a residue 578 LEU Chi-restraints excluded: chain a residue 622 SER Chi-restraints excluded: chain a residue 638 LEU Chi-restraints excluded: chain a residue 640 THR Chi-restraints excluded: chain a residue 687 CYS Chi-restraints excluded: chain a residue 719 ILE Chi-restraints excluded: chain a residue 755 LEU Chi-restraints excluded: chain a residue 802 LEU Chi-restraints excluded: chain a residue 845 THR Chi-restraints excluded: chain a residue 858 THR Chi-restraints excluded: chain a residue 888 SER Chi-restraints excluded: chain a residue 922 VAL Chi-restraints excluded: chain a residue 928 VAL Chi-restraints excluded: chain a residue 934 LEU Chi-restraints excluded: chain a residue 945 VAL Chi-restraints excluded: chain a residue 950 ASP Chi-restraints excluded: chain a residue 982 MET Chi-restraints excluded: chain a residue 996 GLN Chi-restraints excluded: chain a residue 1057 SER Chi-restraints excluded: chain a residue 1071 THR Chi-restraints excluded: chain a residue 1170 ILE Chi-restraints excluded: chain a residue 1171 THR Chi-restraints excluded: chain a residue 1185 SER Chi-restraints excluded: chain a residue 1189 ASP Chi-restraints excluded: chain a residue 1199 ILE Chi-restraints excluded: chain a residue 1253 LEU Chi-restraints excluded: chain a residue 1255 ASN Chi-restraints excluded: chain a residue 1260 TYR Chi-restraints excluded: chain a residue 1268 THR Chi-restraints excluded: chain b residue 219 HIS Chi-restraints excluded: chain b residue 226 SER Chi-restraints excluded: chain b residue 230 HIS Chi-restraints excluded: chain b residue 269 VAL Chi-restraints excluded: chain b residue 279 ASP Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 338 LEU Chi-restraints excluded: chain b residue 361 MET Chi-restraints excluded: chain b residue 393 SER Chi-restraints excluded: chain b residue 416 VAL Chi-restraints excluded: chain b residue 423 VAL Chi-restraints excluded: chain b residue 425 SER Chi-restraints excluded: chain b residue 444 MET Chi-restraints excluded: chain b residue 479 ILE Chi-restraints excluded: chain b residue 480 GLU Chi-restraints excluded: chain b residue 519 ILE Chi-restraints excluded: chain b residue 522 VAL Chi-restraints excluded: chain b residue 530 THR Chi-restraints excluded: chain b residue 551 ILE Chi-restraints excluded: chain b residue 556 ILE Chi-restraints excluded: chain b residue 589 SER Chi-restraints excluded: chain b residue 604 VAL Chi-restraints excluded: chain b residue 610 ASP Chi-restraints excluded: chain b residue 612 SER Chi-restraints excluded: chain b residue 622 SER Chi-restraints excluded: chain b residue 641 ASP Chi-restraints excluded: chain b residue 661 THR Chi-restraints excluded: chain b residue 670 THR Chi-restraints excluded: chain b residue 695 SER Chi-restraints excluded: chain b residue 723 THR Chi-restraints excluded: chain b residue 754 THR Chi-restraints excluded: chain b residue 802 LEU Chi-restraints excluded: chain b residue 818 GLU Chi-restraints excluded: chain b residue 850 THR Chi-restraints excluded: chain b residue 864 LEU Chi-restraints excluded: chain b residue 878 ASP Chi-restraints excluded: chain b residue 945 VAL Chi-restraints excluded: chain b residue 946 ASP Chi-restraints excluded: chain b residue 1064 ASP Chi-restraints excluded: chain b residue 1065 LEU Chi-restraints excluded: chain b residue 1080 ASP Chi-restraints excluded: chain b residue 1093 MET Chi-restraints excluded: chain b residue 1127 ASP Chi-restraints excluded: chain b residue 1184 ILE Chi-restraints excluded: chain b residue 1212 THR Chi-restraints excluded: chain b residue 1243 THR Chi-restraints excluded: chain b residue 1264 THR Chi-restraints excluded: chain b residue 1274 VAL Chi-restraints excluded: chain c residue 236 SER Chi-restraints excluded: chain c residue 251 ASP Chi-restraints excluded: chain c residue 252 THR Chi-restraints excluded: chain c residue 262 LEU Chi-restraints excluded: chain c residue 287 THR Chi-restraints excluded: chain c residue 298 GLU Chi-restraints excluded: chain c residue 322 VAL Chi-restraints excluded: chain c residue 333 HIS Chi-restraints excluded: chain c residue 336 LYS Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 346 VAL Chi-restraints excluded: chain c residue 364 GLU Chi-restraints excluded: chain c residue 368 ASP Chi-restraints excluded: chain c residue 375 HIS Chi-restraints excluded: chain c residue 454 SER Chi-restraints excluded: chain c residue 457 LEU Chi-restraints excluded: chain c residue 493 VAL Chi-restraints excluded: chain c residue 520 ILE Chi-restraints excluded: chain c residue 536 LEU Chi-restraints excluded: chain c residue 543 LEU Chi-restraints excluded: chain c residue 547 SER Chi-restraints excluded: chain c residue 549 LEU Chi-restraints excluded: chain c residue 556 ILE Chi-restraints excluded: chain c residue 638 LEU Chi-restraints excluded: chain c residue 656 MET Chi-restraints excluded: chain c residue 670 THR Chi-restraints excluded: chain c residue 680 THR Chi-restraints excluded: chain c residue 751 THR Chi-restraints excluded: chain c residue 755 LEU Chi-restraints excluded: chain c residue 822 ILE Chi-restraints excluded: chain c residue 840 ARG Chi-restraints excluded: chain c residue 858 THR Chi-restraints excluded: chain c residue 859 GLN Chi-restraints excluded: chain c residue 863 SER Chi-restraints excluded: chain c residue 878 ASP Chi-restraints excluded: chain c residue 932 VAL Chi-restraints excluded: chain c residue 938 ILE Chi-restraints excluded: chain c residue 1008 THR Chi-restraints excluded: chain c residue 1019 VAL Chi-restraints excluded: chain c residue 1027 THR Chi-restraints excluded: chain c residue 1045 ILE Chi-restraints excluded: chain c residue 1050 VAL Chi-restraints excluded: chain c residue 1064 ASP Chi-restraints excluded: chain c residue 1084 SER Chi-restraints excluded: chain c residue 1118 ASN Chi-restraints excluded: chain c residue 1119 THR Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1185 SER Chi-restraints excluded: chain c residue 1200 ILE Chi-restraints excluded: chain c residue 1215 SER Chi-restraints excluded: chain c residue 1239 ASP Chi-restraints excluded: chain c residue 1271 VAL Chi-restraints excluded: chain d residue 219 HIS Chi-restraints excluded: chain d residue 224 ILE Chi-restraints excluded: chain d residue 252 THR Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 276 VAL Chi-restraints excluded: chain d residue 302 SER Chi-restraints excluded: chain d residue 306 VAL Chi-restraints excluded: chain d residue 366 VAL Chi-restraints excluded: chain d residue 405 ILE Chi-restraints excluded: chain d residue 409 THR Chi-restraints excluded: chain d residue 417 SER Chi-restraints excluded: chain d residue 441 ASN Chi-restraints excluded: chain d residue 460 SER Chi-restraints excluded: chain d residue 480 GLU Chi-restraints excluded: chain d residue 557 SER Chi-restraints excluded: chain d residue 570 THR Chi-restraints excluded: chain d residue 571 LEU Chi-restraints excluded: chain d residue 607 VAL Chi-restraints excluded: chain d residue 616 ASP Chi-restraints excluded: chain d residue 624 GLU Chi-restraints excluded: chain d residue 638 LEU Chi-restraints excluded: chain d residue 690 ASN Chi-restraints excluded: chain d residue 697 ILE Chi-restraints excluded: chain d residue 723 THR Chi-restraints excluded: chain d residue 750 VAL Chi-restraints excluded: chain d residue 751 THR Chi-restraints excluded: chain d residue 754 THR Chi-restraints excluded: chain d residue 806 MET Chi-restraints excluded: chain d residue 850 THR Chi-restraints excluded: chain d residue 857 ILE Chi-restraints excluded: chain d residue 858 THR Chi-restraints excluded: chain d residue 859 GLN Chi-restraints excluded: chain d residue 863 SER Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 930 THR Chi-restraints excluded: chain d residue 969 VAL Chi-restraints excluded: chain d residue 975 THR Chi-restraints excluded: chain d residue 1052 SER Chi-restraints excluded: chain d residue 1070 ASP Chi-restraints excluded: chain d residue 1105 GLU Chi-restraints excluded: chain d residue 1139 ILE Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1185 SER Chi-restraints excluded: chain d residue 1186 SER Chi-restraints excluded: chain d residue 1255 ASN Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 272 VAL Chi-restraints excluded: chain e residue 275 GLN Chi-restraints excluded: chain e residue 276 VAL Chi-restraints excluded: chain e residue 287 THR Chi-restraints excluded: chain e residue 343 THR Chi-restraints excluded: chain e residue 346 VAL Chi-restraints excluded: chain e residue 480 GLU Chi-restraints excluded: chain e residue 531 VAL Chi-restraints excluded: chain e residue 557 SER Chi-restraints excluded: chain e residue 559 THR Chi-restraints excluded: chain e residue 585 ASN Chi-restraints excluded: chain e residue 607 VAL Chi-restraints excluded: chain e residue 615 LYS Chi-restraints excluded: chain e residue 619 SER Chi-restraints excluded: chain e residue 628 ASP Chi-restraints excluded: chain e residue 638 LEU Chi-restraints excluded: chain e residue 651 THR Chi-restraints excluded: chain e residue 668 ILE Chi-restraints excluded: chain e residue 670 THR Chi-restraints excluded: chain e residue 750 VAL Chi-restraints excluded: chain e residue 752 THR Chi-restraints excluded: chain e residue 770 GLU Chi-restraints excluded: chain e residue 822 ILE Chi-restraints excluded: chain e residue 826 LEU Chi-restraints excluded: chain e residue 858 THR Chi-restraints excluded: chain e residue 886 LEU Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 928 VAL Chi-restraints excluded: chain e residue 935 VAL Chi-restraints excluded: chain e residue 1008 THR Chi-restraints excluded: chain e residue 1033 HIS Chi-restraints excluded: chain e residue 1044 ASP Chi-restraints excluded: chain e residue 1045 ILE Chi-restraints excluded: chain e residue 1070 ASP Chi-restraints excluded: chain e residue 1141 MET Chi-restraints excluded: chain e residue 1161 ASN Chi-restraints excluded: chain e residue 1171 THR Chi-restraints excluded: chain e residue 1175 ILE Chi-restraints excluded: chain e residue 1189 ASP Chi-restraints excluded: chain e residue 1229 VAL Chi-restraints excluded: chain e residue 1245 ILE Chi-restraints excluded: chain e residue 1247 LEU Chi-restraints excluded: chain e residue 1251 VAL Chi-restraints excluded: chain e residue 1255 ASN Chi-restraints excluded: chain e residue 1256 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1969 random chunks: chunk 640 optimal weight: 20.0000 chunk 1713 optimal weight: 7.9990 chunk 376 optimal weight: 7.9990 chunk 1117 optimal weight: 10.0000 chunk 469 optimal weight: 9.9990 chunk 1905 optimal weight: 6.9990 chunk 1581 optimal weight: 0.0170 chunk 882 optimal weight: 9.9990 chunk 158 optimal weight: 6.9990 chunk 630 optimal weight: 9.9990 chunk 1000 optimal weight: 3.9990 overall best weight: 5.2026 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 86 ASN ** 1 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 138 ASN 1 146 ASN 2 128 ASN 3 63 GLN ** 3 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 119 GLN ** 3 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 76 ASN ** 5 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 86 ASN 5 165 HIS A 278 GLN A1233 ASN B 415 ASN ** B 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 774 ASN B1123 ASN ** B1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 710 HIS ** C1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1124 GLN ** D 671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 710 HIS D1036 ASN D1205 ASN D1237 ASN ** E 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1124 GLN E1155 GLN ** H 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 492 HIS ** H 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 797 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 572 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 492 HIS K 625 HIS K 747 HIS K1079 GLN ** K1172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K1184 ASN L 510 GLN L1102 GLN ** L1202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 196 HIS ** R 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 583 ASN ** R 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 536 ASN ** U 666 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 415 ASN a 528 ASN a 558 ASN a 937 GLN b1118 ASN ** b1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 421 ASN c1032 ASN ** d 199 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 625 ASN ** d 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 917 ASN e 731 ASN ** e1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8344 moved from start: 0.4728 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.079 160333 Z= 0.297 Angle : 0.637 13.796 219147 Z= 0.322 Chirality : 0.046 0.414 24832 Planarity : 0.005 0.074 28315 Dihedral : 5.777 170.877 21891 Min Nonbonded Distance : 2.037 Molprobity Statistics. All-atom Clashscore : 10.92 Ramachandran Plot: Outliers : 0.01 % Allowed : 5.09 % Favored : 94.91 % Rotamer: Outliers : 5.82 % Allowed : 21.60 % Favored : 72.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.24 (0.06), residues: 19709 helix: 1.42 (0.07), residues: 6548 sheet: -0.58 (0.10), residues: 2602 loop : -1.09 (0.06), residues: 10559 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.001 TRP J1130 HIS 0.012 0.001 HIS K 747 PHE 0.036 0.001 PHE B 588 TYR 0.027 0.001 TYR J 200 ARG 0.016 0.001 ARG I 269 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4925 residues out of total 17307 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1007 poor density : 3918 time to evaluate : 13.351 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 146 ASN cc_start: 0.8876 (OUTLIER) cc_final: 0.8598 (m-40) REVERT: 2 53 TYR cc_start: 0.8602 (t80) cc_final: 0.8090 (t80) REVERT: 2 74 LYS cc_start: 0.9112 (ttpt) cc_final: 0.8674 (ttpt) REVERT: 2 97 GLU cc_start: 0.8939 (tm-30) cc_final: 0.8392 (tm-30) REVERT: 2 101 GLU cc_start: 0.7518 (mt-10) cc_final: 0.7113 (mt-10) REVERT: 2 138 ASN cc_start: 0.9085 (t0) cc_final: 0.8720 (t0) REVERT: 3 101 GLU cc_start: 0.8094 (mt-10) cc_final: 0.7806 (tt0) REVERT: 3 111 LYS cc_start: 0.8656 (tttp) cc_final: 0.8249 (ttmt) REVERT: 3 164 LYS cc_start: 0.9480 (OUTLIER) cc_final: 0.8986 (mtmm) REVERT: 4 53 TYR cc_start: 0.8205 (t80) cc_final: 0.7859 (t80) REVERT: 4 54 LYS cc_start: 0.8890 (tptm) cc_final: 0.8519 (mmmm) REVERT: 4 84 ARG cc_start: 0.8448 (mmm-85) cc_final: 0.8202 (ttt-90) REVERT: 4 88 LYS cc_start: 0.9106 (ptmt) cc_final: 0.8469 (ptpp) REVERT: 4 108 LYS cc_start: 0.8680 (tptm) cc_final: 0.8335 (tptm) REVERT: 4 111 LYS cc_start: 0.7458 (tptt) cc_final: 0.6988 (tptt) REVERT: 4 129 ASN cc_start: 0.9067 (p0) cc_final: 0.8478 (p0) REVERT: 4 164 LYS cc_start: 0.8727 (ttmm) cc_final: 0.8426 (mmmt) REVERT: 4 165 HIS cc_start: 0.7591 (OUTLIER) cc_final: 0.7158 (m-70) REVERT: 5 112 ASP cc_start: 0.8303 (m-30) cc_final: 0.8066 (m-30) REVERT: 5 114 GLU cc_start: 0.8593 (mp0) cc_final: 0.8215 (mp0) REVERT: 5 132 GLU cc_start: 0.7783 (tt0) cc_final: 0.7546 (tt0) REVERT: A 215 GLU cc_start: 0.8294 (tp30) cc_final: 0.7842 (tp30) REVERT: A 243 LYS cc_start: 0.8779 (OUTLIER) cc_final: 0.8541 (mtpt) REVERT: A 452 GLU cc_start: 0.8830 (pt0) cc_final: 0.7963 (pt0) REVERT: A 533 GLN cc_start: 0.7944 (tm-30) cc_final: 0.7472 (tm-30) REVERT: A 578 LEU cc_start: 0.8822 (mt) cc_final: 0.8516 (mt) REVERT: A 581 LEU cc_start: 0.9319 (OUTLIER) cc_final: 0.8966 (tp) REVERT: A 758 THR cc_start: 0.9546 (OUTLIER) cc_final: 0.9222 (p) REVERT: A 806 MET cc_start: 0.8491 (mmm) cc_final: 0.8060 (mmm) REVERT: A 985 GLU cc_start: 0.7919 (mp0) cc_final: 0.7712 (mp0) REVERT: A 1014 GLU cc_start: 0.5339 (tp30) cc_final: 0.4837 (mm-30) REVERT: A 1237 ASN cc_start: 0.8577 (t0) cc_final: 0.8356 (t0) REVERT: B 488 GLN cc_start: 0.8691 (OUTLIER) cc_final: 0.8064 (mt0) REVERT: B 554 THR cc_start: 0.8880 (OUTLIER) cc_final: 0.8496 (t) REVERT: B 634 LEU cc_start: 0.9297 (mt) cc_final: 0.9070 (mt) REVERT: B 660 GLU cc_start: 0.6981 (mt-10) cc_final: 0.6560 (mt-10) REVERT: B 715 ASN cc_start: 0.8338 (OUTLIER) cc_final: 0.8051 (p0) REVERT: B 767 ARG cc_start: 0.8301 (mmp80) cc_final: 0.8020 (mmp80) REVERT: B 1105 GLU cc_start: 0.7305 (OUTLIER) cc_final: 0.6915 (mp0) REVERT: B 1109 ILE cc_start: 0.9509 (OUTLIER) cc_final: 0.9192 (mt) REVERT: B 1171 THR cc_start: 0.8922 (OUTLIER) cc_final: 0.8430 (p) REVERT: C 342 GLU cc_start: 0.8194 (pp20) cc_final: 0.7712 (pp20) REVERT: C 401 LYS cc_start: 0.8610 (pttp) cc_final: 0.8329 (pttm) REVERT: C 428 ARG cc_start: 0.7468 (OUTLIER) cc_final: 0.7181 (mmm160) REVERT: C 429 ASN cc_start: 0.8794 (t0) cc_final: 0.8502 (t0) REVERT: C 438 GLN cc_start: 0.8530 (tp40) cc_final: 0.8158 (tp40) REVERT: C 518 GLN cc_start: 0.8992 (tp40) cc_final: 0.8243 (mm-40) REVERT: C 660 GLU cc_start: 0.8068 (pm20) cc_final: 0.7635 (pm20) REVERT: C 846 MET cc_start: 0.8053 (tmm) cc_final: 0.7824 (tmm) REVERT: C 909 TYR cc_start: 0.6740 (m-80) cc_final: 0.5648 (m-80) REVERT: C 988 LEU cc_start: 0.9229 (OUTLIER) cc_final: 0.8833 (mm) REVERT: C 1101 MET cc_start: 0.5352 (pmm) cc_final: 0.4735 (pmm) REVERT: C 1110 PHE cc_start: 0.8881 (OUTLIER) cc_final: 0.8328 (m-10) REVERT: C 1147 MET cc_start: 0.8549 (tmm) cc_final: 0.8228 (tmm) REVERT: C 1203 GLU cc_start: 0.8061 (pm20) cc_final: 0.7752 (pm20) REVERT: C 1213 ASN cc_start: 0.8738 (m-40) cc_final: 0.8271 (m110) REVERT: D 757 PHE cc_start: 0.8698 (m-80) cc_final: 0.8347 (m-10) REVERT: D 909 TYR cc_start: 0.5931 (m-10) cc_final: 0.4789 (m-80) REVERT: D 926 GLU cc_start: 0.8226 (tp30) cc_final: 0.7729 (tp30) REVERT: D 978 ASP cc_start: 0.8153 (t0) cc_final: 0.7930 (t0) REVERT: D 1044 ASP cc_start: 0.7613 (p0) cc_final: 0.7317 (p0) REVERT: D 1213 ASN cc_start: 0.8582 (m110) cc_final: 0.8321 (m110) REVERT: E 353 MET cc_start: 0.7911 (mpp) cc_final: 0.7541 (mtm) REVERT: E 537 GLN cc_start: 0.8540 (tp40) cc_final: 0.8227 (tp40) REVERT: E 818 GLU cc_start: 0.7849 (pp20) cc_final: 0.7611 (pp20) REVERT: E 825 MET cc_start: 0.7609 (OUTLIER) cc_final: 0.7132 (mtm) REVERT: E 846 MET cc_start: 0.8075 (tmm) cc_final: 0.7094 (tmm) REVERT: E 981 ASP cc_start: 0.8525 (p0) cc_final: 0.8158 (p0) REVERT: E 1015 MET cc_start: 0.8221 (tpp) cc_final: 0.7781 (tpt) REVERT: E 1101 MET cc_start: 0.4167 (pmm) cc_final: 0.3770 (pmm) REVERT: E 1230 GLU cc_start: 0.8639 (pm20) cc_final: 0.8365 (pm20) REVERT: E 1237 ASN cc_start: 0.8955 (t0) cc_final: 0.8671 (t0) REVERT: E 1247 LEU cc_start: 0.8526 (OUTLIER) cc_final: 0.8265 (tt) REVERT: H 191 ASP cc_start: 0.8341 (p0) cc_final: 0.8133 (p0) REVERT: H 349 ARG cc_start: 0.3170 (mtt180) cc_final: 0.2689 (mtt180) REVERT: H 379 MET cc_start: 0.8251 (mmt) cc_final: 0.7871 (mmt) REVERT: H 559 ILE cc_start: 0.8861 (mm) cc_final: 0.8554 (tt) REVERT: H 577 ASP cc_start: 0.7586 (t0) cc_final: 0.7234 (t0) REVERT: H 614 MET cc_start: 0.7165 (tpp) cc_final: 0.6953 (tpp) REVERT: H 698 ASP cc_start: 0.7247 (OUTLIER) cc_final: 0.6937 (m-30) REVERT: H 809 MET cc_start: 0.8416 (OUTLIER) cc_final: 0.7753 (mpp) REVERT: H 1016 MET cc_start: 0.7773 (tpp) cc_final: 0.7522 (mmm) REVERT: H 1183 MET cc_start: 0.7039 (mmm) cc_final: 0.6742 (mpp) REVERT: I 222 VAL cc_start: 0.9087 (p) cc_final: 0.8787 (m) REVERT: I 349 ARG cc_start: 0.8418 (mtp180) cc_final: 0.7642 (mtt180) REVERT: I 413 MET cc_start: 0.8367 (mmm) cc_final: 0.8012 (mmm) REVERT: I 718 ASN cc_start: 0.7940 (m110) cc_final: 0.7599 (m-40) REVERT: I 759 SER cc_start: 0.8707 (t) cc_final: 0.8204 (p) REVERT: I 809 MET cc_start: 0.7558 (ptt) cc_final: 0.7167 (mpp) REVERT: I 837 LEU cc_start: 0.8744 (OUTLIER) cc_final: 0.8334 (mm) REVERT: I 958 GLU cc_start: 0.7222 (mm-30) cc_final: 0.6961 (mm-30) REVERT: I 1154 MET cc_start: 0.7112 (mmm) cc_final: 0.6684 (mmm) REVERT: J 25 TYR cc_start: 0.8483 (t80) cc_final: 0.8277 (t80) REVERT: J 71 GLN cc_start: 0.7695 (mp10) cc_final: 0.7190 (mp10) REVERT: J 83 GLU cc_start: 0.8175 (OUTLIER) cc_final: 0.7923 (tp30) REVERT: J 131 ASP cc_start: 0.8100 (t0) cc_final: 0.7654 (t0) REVERT: J 162 GLU cc_start: 0.7218 (tm-30) cc_final: 0.6909 (tm-30) REVERT: J 197 LYS cc_start: 0.8375 (mtpp) cc_final: 0.7966 (mtpp) REVERT: J 490 LEU cc_start: 0.9386 (mt) cc_final: 0.9097 (mt) REVERT: J 533 TRP cc_start: 0.8601 (t60) cc_final: 0.8149 (t60) REVERT: J 921 VAL cc_start: 0.9341 (OUTLIER) cc_final: 0.9113 (p) REVERT: K 71 GLN cc_start: 0.7191 (pt0) cc_final: 0.6908 (pt0) REVERT: K 78 THR cc_start: 0.8411 (OUTLIER) cc_final: 0.7893 (p) REVERT: K 106 TYR cc_start: 0.8464 (m-80) cc_final: 0.8087 (m-80) REVERT: K 215 ASP cc_start: 0.8546 (OUTLIER) cc_final: 0.8193 (m-30) REVERT: K 766 LYS cc_start: 0.9380 (ttmm) cc_final: 0.9164 (ttmm) REVERT: K 904 ASP cc_start: 0.8845 (OUTLIER) cc_final: 0.8379 (p0) REVERT: K 989 ARG cc_start: 0.8490 (OUTLIER) cc_final: 0.8002 (mtp180) REVERT: K 1010 GLU cc_start: 0.7517 (pt0) cc_final: 0.7314 (pt0) REVERT: L 98 LEU cc_start: 0.8533 (mt) cc_final: 0.7938 (mt) REVERT: L 131 ASP cc_start: 0.8113 (t0) cc_final: 0.7674 (t0) REVERT: L 258 GLU cc_start: 0.8262 (tm-30) cc_final: 0.7991 (tp30) REVERT: L 350 TYR cc_start: 0.8352 (p90) cc_final: 0.8026 (p90) REVERT: L 436 SER cc_start: 0.8045 (m) cc_final: 0.7692 (p) REVERT: L 587 ASP cc_start: 0.7637 (t0) cc_final: 0.7426 (t0) REVERT: L 744 TYR cc_start: 0.8545 (p90) cc_final: 0.8169 (p90) REVERT: L 963 MET cc_start: 0.5205 (mtp) cc_final: 0.4938 (mtt) REVERT: R 56 MET cc_start: 0.7231 (mtt) cc_final: 0.6956 (mtt) REVERT: R 76 ASP cc_start: 0.7617 (p0) cc_final: 0.7351 (p0) REVERT: R 320 TYR cc_start: 0.8054 (m-10) cc_final: 0.7687 (m-10) REVERT: R 459 ARG cc_start: 0.7079 (ttm110) cc_final: 0.6683 (ttm-80) REVERT: R 512 ASP cc_start: 0.8388 (OUTLIER) cc_final: 0.7604 (p0) REVERT: R 565 GLU cc_start: 0.6168 (OUTLIER) cc_final: 0.5355 (pt0) REVERT: R 662 ARG cc_start: 0.8000 (tpp80) cc_final: 0.7277 (ttm170) REVERT: R 804 GLU cc_start: 0.8489 (pp20) cc_final: 0.8033 (pp20) REVERT: R 941 LYS cc_start: 0.8884 (mmtt) cc_final: 0.8612 (mmtm) REVERT: R 968 GLU cc_start: 0.7570 (tm-30) cc_final: 0.7305 (tp30) REVERT: R 985 LYS cc_start: 0.8694 (ptmt) cc_final: 0.8470 (ttpt) REVERT: R 1029 GLU cc_start: 0.8237 (pp20) cc_final: 0.7196 (pp20) REVERT: R 1030 GLU cc_start: 0.8093 (mm-30) cc_final: 0.7711 (mm-30) REVERT: R 1192 MET cc_start: 0.8398 (ptm) cc_final: 0.8109 (ppp) REVERT: U 41 ASP cc_start: 0.6294 (t0) cc_final: 0.5935 (t70) REVERT: U 45 ASP cc_start: 0.8317 (m-30) cc_final: 0.7969 (m-30) REVERT: U 65 TYR cc_start: 0.7880 (m-80) cc_final: 0.7467 (m-80) REVERT: U 147 ASN cc_start: 0.8929 (m110) cc_final: 0.8505 (m110) REVERT: U 237 ARG cc_start: 0.8627 (tpt170) cc_final: 0.8425 (tpt170) REVERT: U 437 MET cc_start: 0.8087 (mmm) cc_final: 0.7683 (mmm) REVERT: U 446 ASP cc_start: 0.7503 (p0) cc_final: 0.7110 (p0) REVERT: U 450 GLU cc_start: 0.8046 (mt-10) cc_final: 0.7793 (mt-10) REVERT: U 452 MET cc_start: 0.7679 (tpp) cc_final: 0.7062 (tpp) REVERT: U 604 LYS cc_start: 0.7808 (mttt) cc_final: 0.7000 (tttt) REVERT: U 627 LEU cc_start: 0.8678 (OUTLIER) cc_final: 0.8385 (pp) REVERT: U 657 GLU cc_start: 0.7713 (tm-30) cc_final: 0.7388 (tm-30) REVERT: a 221 THR cc_start: 0.9427 (m) cc_final: 0.9219 (p) REVERT: a 251 ASP cc_start: 0.7595 (t0) cc_final: 0.7078 (t0) REVERT: a 446 GLU cc_start: 0.7641 (pp20) cc_final: 0.7067 (pp20) REVERT: a 533 GLN cc_start: 0.8453 (tp40) cc_final: 0.7849 (tp40) REVERT: a 554 THR cc_start: 0.8763 (OUTLIER) cc_final: 0.8456 (t) REVERT: a 613 TYR cc_start: 0.8966 (m-80) cc_final: 0.8725 (m-80) REVERT: a 664 MET cc_start: 0.8316 (mmm) cc_final: 0.7635 (mmt) REVERT: a 946 ASP cc_start: 0.6839 (p0) cc_final: 0.6435 (p0) REVERT: a 1087 MET cc_start: 0.3849 (mmp) cc_final: 0.2167 (mmm) REVERT: a 1093 MET cc_start: 0.8178 (mmm) cc_final: 0.7829 (mmm) REVERT: a 1189 ASP cc_start: 0.8360 (OUTLIER) cc_final: 0.7792 (p0) REVERT: b 329 GLU cc_start: 0.7829 (tp30) cc_final: 0.7627 (tp30) REVERT: b 353 MET cc_start: 0.8515 (mmm) cc_final: 0.8186 (mmt) REVERT: b 364 GLU cc_start: 0.8082 (mt-10) cc_final: 0.7839 (mt-10) REVERT: b 530 THR cc_start: 0.8959 (OUTLIER) cc_final: 0.8637 (m) REVERT: b 650 MET cc_start: 0.8804 (mmm) cc_final: 0.8575 (mmp) REVERT: b 723 THR cc_start: 0.9063 (OUTLIER) cc_final: 0.8822 (p) REVERT: b 804 LYS cc_start: 0.8559 (ttmm) cc_final: 0.8293 (ttmm) REVERT: b 859 GLN cc_start: 0.8472 (mm-40) cc_final: 0.8228 (mm-40) REVERT: b 903 ASP cc_start: 0.8504 (t0) cc_final: 0.8174 (t0) REVERT: b 926 GLU cc_start: 0.7630 (OUTLIER) cc_final: 0.7179 (tp30) REVERT: b 1044 ASP cc_start: 0.7591 (p0) cc_final: 0.7198 (p0) REVERT: b 1064 ASP cc_start: 0.6695 (OUTLIER) cc_final: 0.6023 (m-30) REVERT: b 1100 MET cc_start: 0.4332 (tpt) cc_final: 0.3303 (tpt) REVERT: b 1168 GLU cc_start: 0.8456 (mm-30) cc_final: 0.8166 (mm-30) REVERT: c 262 LEU cc_start: 0.8994 (OUTLIER) cc_final: 0.8504 (pp) REVERT: c 279 ASP cc_start: 0.7131 (m-30) cc_final: 0.6479 (m-30) REVERT: c 369 ASN cc_start: 0.8574 (m-40) cc_final: 0.8359 (m-40) REVERT: c 400 GLU cc_start: 0.5319 (tt0) cc_final: 0.4773 (tt0) REVERT: c 471 ARG cc_start: 0.8131 (mtp180) cc_final: 0.7881 (ttt90) REVERT: c 518 GLN cc_start: 0.8878 (tp40) cc_final: 0.8646 (tp40) REVERT: c 638 LEU cc_start: 0.9143 (OUTLIER) cc_final: 0.8860 (mp) REVERT: c 650 MET cc_start: 0.8969 (mmm) cc_final: 0.8474 (mmm) REVERT: c 840 ARG cc_start: 0.8421 (OUTLIER) cc_final: 0.7688 (ttm170) REVERT: c 859 GLN cc_start: 0.8272 (OUTLIER) cc_final: 0.7908 (mm-40) REVERT: c 921 ASP cc_start: 0.8233 (m-30) cc_final: 0.7877 (m-30) REVERT: c 994 MET cc_start: 0.8020 (ppp) cc_final: 0.7270 (ppp) REVERT: c 1007 ARG cc_start: 0.7819 (mmm-85) cc_final: 0.7606 (mmm-85) REVERT: c 1112 LEU cc_start: 0.9315 (tp) cc_final: 0.9082 (tp) REVERT: c 1118 ASN cc_start: 0.9097 (OUTLIER) cc_final: 0.8791 (p0) REVERT: d 406 MET cc_start: 0.8856 (mtm) cc_final: 0.8332 (mtp) REVERT: d 444 MET cc_start: 0.8819 (ttp) cc_final: 0.8364 (ttt) REVERT: d 471 ARG cc_start: 0.6059 (mtt-85) cc_final: 0.5685 (ttt90) REVERT: d 554 THR cc_start: 0.8494 (p) cc_final: 0.8266 (p) REVERT: d 558 ASN cc_start: 0.8180 (m-40) cc_final: 0.7879 (m110) REVERT: d 571 LEU cc_start: 0.8853 (OUTLIER) cc_final: 0.8607 (tt) REVERT: d 578 LEU cc_start: 0.8940 (mm) cc_final: 0.8738 (mm) REVERT: d 587 ASP cc_start: 0.8035 (t0) cc_final: 0.7833 (t0) REVERT: d 656 MET cc_start: 0.8157 (mmm) cc_final: 0.7211 (tpp) REVERT: d 674 ARG cc_start: 0.8034 (mmm-85) cc_final: 0.7790 (mmm-85) REVERT: d 690 ASN cc_start: 0.8129 (OUTLIER) cc_final: 0.7625 (p0) REVERT: d 777 ASP cc_start: 0.7548 (m-30) cc_final: 0.7147 (m-30) REVERT: d 855 ASP cc_start: 0.8007 (p0) cc_final: 0.7648 (p0) REVERT: d 981 ASP cc_start: 0.8058 (t0) cc_final: 0.7839 (t0) REVERT: d 1081 CYS cc_start: 0.7810 (p) cc_final: 0.7250 (p) REVERT: d 1104 PHE cc_start: 0.8966 (m-10) cc_final: 0.8629 (m-80) REVERT: d 1116 GLN cc_start: 0.8733 (tt0) cc_final: 0.8370 (tt0) REVERT: d 1262 TYR cc_start: 0.8649 (m-10) cc_final: 0.8247 (m-10) REVERT: e 411 MET cc_start: 0.8252 (tmm) cc_final: 0.7961 (ttt) REVERT: e 439 MET cc_start: 0.8051 (ptp) cc_final: 0.7656 (ptt) REVERT: e 818 GLU cc_start: 0.6561 (mt-10) cc_final: 0.5923 (mt-10) REVERT: e 901 TYR cc_start: 0.8232 (m-80) cc_final: 0.7293 (m-80) REVERT: e 967 GLU cc_start: 0.8286 (tp30) cc_final: 0.7988 (tp30) REVERT: e 1044 ASP cc_start: 0.8210 (OUTLIER) cc_final: 0.7775 (p0) REVERT: e 1064 ASP cc_start: 0.8213 (OUTLIER) cc_final: 0.7192 (m-30) REVERT: e 1087 MET cc_start: 0.7489 (mmm) cc_final: 0.7246 (mmm) REVERT: e 1245 ILE cc_start: 0.9171 (OUTLIER) cc_final: 0.8970 (pp) REVERT: e 1262 TYR cc_start: 0.8214 (m-10) cc_final: 0.7446 (m-10) outliers start: 1007 outliers final: 778 residues processed: 4472 average time/residue: 1.1429 time to fit residues: 9180.6195 Evaluate side-chains 4537 residues out of total 17307 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 823 poor density : 3714 time to evaluate : 11.650 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 59 ILE Chi-restraints excluded: chain 1 residue 63 GLN Chi-restraints excluded: chain 1 residue 67 GLU Chi-restraints excluded: chain 1 residue 92 VAL Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 114 GLU Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 125 THR Chi-restraints excluded: chain 1 residue 146 ASN Chi-restraints excluded: chain 2 residue 59 ILE Chi-restraints excluded: chain 2 residue 62 VAL Chi-restraints excluded: chain 2 residue 66 THR Chi-restraints excluded: chain 2 residue 71 LEU Chi-restraints excluded: chain 2 residue 92 VAL Chi-restraints excluded: chain 2 residue 106 THR Chi-restraints excluded: chain 2 residue 127 ILE Chi-restraints excluded: chain 2 residue 128 ASN Chi-restraints excluded: chain 2 residue 136 SER Chi-restraints excluded: chain 2 residue 162 VAL Chi-restraints excluded: chain 3 residue 49 ASN Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 74 LYS Chi-restraints excluded: chain 3 residue 117 LYS Chi-restraints excluded: chain 3 residue 120 VAL Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 3 residue 164 LYS Chi-restraints excluded: chain 4 residue 49 ASN Chi-restraints excluded: chain 4 residue 63 GLN Chi-restraints excluded: chain 4 residue 86 ASN Chi-restraints excluded: chain 4 residue 120 VAL Chi-restraints excluded: chain 4 residue 125 THR Chi-restraints excluded: chain 4 residue 139 VAL Chi-restraints excluded: chain 4 residue 146 ASN Chi-restraints excluded: chain 4 residue 151 SER Chi-restraints excluded: chain 4 residue 161 ILE Chi-restraints excluded: chain 4 residue 165 HIS Chi-restraints excluded: chain 5 residue 48 SER Chi-restraints excluded: chain 5 residue 50 CYS Chi-restraints excluded: chain 5 residue 63 GLN Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 127 ILE Chi-restraints excluded: chain 5 residue 158 THR Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 243 LYS Chi-restraints excluded: chain A residue 244 THR Chi-restraints excluded: chain A residue 256 VAL Chi-restraints excluded: chain A residue 284 THR Chi-restraints excluded: chain A residue 314 VAL Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 346 VAL Chi-restraints excluded: chain A residue 353 MET Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 366 VAL Chi-restraints excluded: chain A residue 387 GLU Chi-restraints excluded: chain A residue 416 VAL Chi-restraints excluded: chain A residue 417 SER Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 479 ILE Chi-restraints excluded: chain A residue 495 SER Chi-restraints excluded: chain A residue 502 ASN Chi-restraints excluded: chain A residue 520 ILE Chi-restraints excluded: chain A residue 525 ILE Chi-restraints excluded: chain A residue 527 ASN Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain A residue 547 SER Chi-restraints excluded: chain A residue 581 LEU Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 607 VAL Chi-restraints excluded: chain A residue 610 ASP Chi-restraints excluded: chain A residue 631 ILE Chi-restraints excluded: chain A residue 632 LEU Chi-restraints excluded: chain A residue 638 LEU Chi-restraints excluded: chain A residue 651 THR Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 758 THR Chi-restraints excluded: chain A residue 759 ASN Chi-restraints excluded: chain A residue 821 VAL Chi-restraints excluded: chain A residue 836 VAL Chi-restraints excluded: chain A residue 838 LEU Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 875 LEU Chi-restraints excluded: chain A residue 888 SER Chi-restraints excluded: chain A residue 908 MET Chi-restraints excluded: chain A residue 911 ASP Chi-restraints excluded: chain A residue 923 ILE Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 938 ILE Chi-restraints excluded: chain A residue 941 THR Chi-restraints excluded: chain A residue 1030 VAL Chi-restraints excluded: chain A residue 1044 ASP Chi-restraints excluded: chain A residue 1119 THR Chi-restraints excluded: chain A residue 1190 ILE Chi-restraints excluded: chain A residue 1203 GLU Chi-restraints excluded: chain A residue 1216 SER Chi-restraints excluded: chain A residue 1239 ASP Chi-restraints excluded: chain A residue 1243 THR Chi-restraints excluded: chain A residue 1245 ILE Chi-restraints excluded: chain A residue 1255 ASN Chi-restraints excluded: chain A residue 1256 VAL Chi-restraints excluded: chain A residue 1264 THR Chi-restraints excluded: chain B residue 244 THR Chi-restraints excluded: chain B residue 269 VAL Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 304 ILE Chi-restraints excluded: chain B residue 306 VAL Chi-restraints excluded: chain B residue 314 VAL Chi-restraints excluded: chain B residue 324 MET Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 370 LEU Chi-restraints excluded: chain B residue 409 THR Chi-restraints excluded: chain B residue 488 GLN Chi-restraints excluded: chain B residue 492 THR Chi-restraints excluded: chain B residue 495 SER Chi-restraints excluded: chain B residue 501 VAL Chi-restraints excluded: chain B residue 547 SER Chi-restraints excluded: chain B residue 554 THR Chi-restraints excluded: chain B residue 559 THR Chi-restraints excluded: chain B residue 562 THR Chi-restraints excluded: chain B residue 595 LEU Chi-restraints excluded: chain B residue 608 ILE Chi-restraints excluded: chain B residue 612 SER Chi-restraints excluded: chain B residue 616 ASP Chi-restraints excluded: chain B residue 622 SER Chi-restraints excluded: chain B residue 624 GLU Chi-restraints excluded: chain B residue 651 THR Chi-restraints excluded: chain B residue 691 ILE Chi-restraints excluded: chain B residue 715 ASN Chi-restraints excluded: chain B residue 738 VAL Chi-restraints excluded: chain B residue 792 SER Chi-restraints excluded: chain B residue 825 MET Chi-restraints excluded: chain B residue 841 ASP Chi-restraints excluded: chain B residue 845 THR Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 878 ASP Chi-restraints excluded: chain B residue 886 LEU Chi-restraints excluded: chain B residue 922 VAL Chi-restraints excluded: chain B residue 923 ILE Chi-restraints excluded: chain B residue 938 ILE Chi-restraints excluded: chain B residue 1040 ILE Chi-restraints excluded: chain B residue 1059 LEU Chi-restraints excluded: chain B residue 1080 ASP Chi-restraints excluded: chain B residue 1087 MET Chi-restraints excluded: chain B residue 1105 GLU Chi-restraints excluded: chain B residue 1109 ILE Chi-restraints excluded: chain B residue 1147 MET Chi-restraints excluded: chain B residue 1170 ILE Chi-restraints excluded: chain B residue 1171 THR Chi-restraints excluded: chain B residue 1203 GLU Chi-restraints excluded: chain B residue 1264 THR Chi-restraints excluded: chain C residue 219 HIS Chi-restraints excluded: chain C residue 225 SER Chi-restraints excluded: chain C residue 247 LEU Chi-restraints excluded: chain C residue 251 ASP Chi-restraints excluded: chain C residue 288 SER Chi-restraints excluded: chain C residue 312 SER Chi-restraints excluded: chain C residue 367 LEU Chi-restraints excluded: chain C residue 393 SER Chi-restraints excluded: chain C residue 409 THR Chi-restraints excluded: chain C residue 428 ARG Chi-restraints excluded: chain C residue 431 VAL Chi-restraints excluded: chain C residue 460 SER Chi-restraints excluded: chain C residue 501 VAL Chi-restraints excluded: chain C residue 523 MET Chi-restraints excluded: chain C residue 525 ILE Chi-restraints excluded: chain C residue 538 ASP Chi-restraints excluded: chain C residue 542 LEU Chi-restraints excluded: chain C residue 575 SER Chi-restraints excluded: chain C residue 604 VAL Chi-restraints excluded: chain C residue 609 ASP Chi-restraints excluded: chain C residue 610 ASP Chi-restraints excluded: chain C residue 687 CYS Chi-restraints excluded: chain C residue 691 ILE Chi-restraints excluded: chain C residue 745 HIS Chi-restraints excluded: chain C residue 754 THR Chi-restraints excluded: chain C residue 758 THR Chi-restraints excluded: chain C residue 760 GLU Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 786 THR Chi-restraints excluded: chain C residue 802 LEU Chi-restraints excluded: chain C residue 833 VAL Chi-restraints excluded: chain C residue 838 LEU Chi-restraints excluded: chain C residue 841 ASP Chi-restraints excluded: chain C residue 847 VAL Chi-restraints excluded: chain C residue 858 THR Chi-restraints excluded: chain C residue 864 LEU Chi-restraints excluded: chain C residue 908 MET Chi-restraints excluded: chain C residue 922 VAL Chi-restraints excluded: chain C residue 923 ILE Chi-restraints excluded: chain C residue 934 LEU Chi-restraints excluded: chain C residue 938 ILE Chi-restraints excluded: chain C residue 980 SER Chi-restraints excluded: chain C residue 984 LEU Chi-restraints excluded: chain C residue 987 LEU Chi-restraints excluded: chain C residue 988 LEU Chi-restraints excluded: chain C residue 1000 GLN Chi-restraints excluded: chain C residue 1019 VAL Chi-restraints excluded: chain C residue 1065 LEU Chi-restraints excluded: chain C residue 1110 PHE Chi-restraints excluded: chain C residue 1124 GLN Chi-restraints excluded: chain C residue 1135 LEU Chi-restraints excluded: chain C residue 1170 ILE Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1189 ASP Chi-restraints excluded: chain C residue 1211 CYS Chi-restraints excluded: chain C residue 1239 ASP Chi-restraints excluded: chain C residue 1243 THR Chi-restraints excluded: chain C residue 1255 ASN Chi-restraints excluded: chain C residue 1256 VAL Chi-restraints excluded: chain C residue 1257 VAL Chi-restraints excluded: chain C residue 1264 THR Chi-restraints excluded: chain D residue 251 ASP Chi-restraints excluded: chain D residue 252 THR Chi-restraints excluded: chain D residue 264 THR Chi-restraints excluded: chain D residue 346 VAL Chi-restraints excluded: chain D residue 359 LEU Chi-restraints excluded: chain D residue 446 GLU Chi-restraints excluded: chain D residue 483 LEU Chi-restraints excluded: chain D residue 492 THR Chi-restraints excluded: chain D residue 502 ASN Chi-restraints excluded: chain D residue 522 VAL Chi-restraints excluded: chain D residue 531 VAL Chi-restraints excluded: chain D residue 532 ILE Chi-restraints excluded: chain D residue 540 SER Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 564 SER Chi-restraints excluded: chain D residue 572 SER Chi-restraints excluded: chain D residue 577 ILE Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 619 SER Chi-restraints excluded: chain D residue 620 VAL Chi-restraints excluded: chain D residue 638 LEU Chi-restraints excluded: chain D residue 751 THR Chi-restraints excluded: chain D residue 776 VAL Chi-restraints excluded: chain D residue 787 GLN Chi-restraints excluded: chain D residue 865 SER Chi-restraints excluded: chain D residue 868 ASN Chi-restraints excluded: chain D residue 869 THR Chi-restraints excluded: chain D residue 873 VAL Chi-restraints excluded: chain D residue 914 VAL Chi-restraints excluded: chain D residue 923 ILE Chi-restraints excluded: chain D residue 947 ARG Chi-restraints excluded: chain D residue 971 THR Chi-restraints excluded: chain D residue 984 LEU Chi-restraints excluded: chain D residue 999 ILE Chi-restraints excluded: chain D residue 1011 VAL Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1065 LEU Chi-restraints excluded: chain D residue 1105 GLU Chi-restraints excluded: chain D residue 1127 ASP Chi-restraints excluded: chain D residue 1174 SER Chi-restraints excluded: chain D residue 1177 SER Chi-restraints excluded: chain D residue 1182 VAL Chi-restraints excluded: chain D residue 1184 ILE Chi-restraints excluded: chain D residue 1189 ASP Chi-restraints excluded: chain D residue 1229 VAL Chi-restraints excluded: chain D residue 1230 GLU Chi-restraints excluded: chain D residue 1235 LEU Chi-restraints excluded: chain D residue 1236 THR Chi-restraints excluded: chain D residue 1268 THR Chi-restraints excluded: chain E residue 247 LEU Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 262 LEU Chi-restraints excluded: chain E residue 314 VAL Chi-restraints excluded: chain E residue 315 ASP Chi-restraints excluded: chain E residue 376 THR Chi-restraints excluded: chain E residue 450 VAL Chi-restraints excluded: chain E residue 483 LEU Chi-restraints excluded: chain E residue 486 CYS Chi-restraints excluded: chain E residue 493 VAL Chi-restraints excluded: chain E residue 505 MET Chi-restraints excluded: chain E residue 543 LEU Chi-restraints excluded: chain E residue 547 SER Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 586 SER Chi-restraints excluded: chain E residue 595 LEU Chi-restraints excluded: chain E residue 607 VAL Chi-restraints excluded: chain E residue 636 LEU Chi-restraints excluded: chain E residue 650 MET Chi-restraints excluded: chain E residue 661 THR Chi-restraints excluded: chain E residue 679 SER Chi-restraints excluded: chain E residue 680 THR Chi-restraints excluded: chain E residue 738 VAL Chi-restraints excluded: chain E residue 745 HIS Chi-restraints excluded: chain E residue 760 GLU Chi-restraints excluded: chain E residue 777 ASP Chi-restraints excluded: chain E residue 792 SER Chi-restraints excluded: chain E residue 825 MET Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 869 THR Chi-restraints excluded: chain E residue 870 THR Chi-restraints excluded: chain E residue 873 VAL Chi-restraints excluded: chain E residue 922 VAL Chi-restraints excluded: chain E residue 975 THR Chi-restraints excluded: chain E residue 980 SER Chi-restraints excluded: chain E residue 1064 ASP Chi-restraints excluded: chain E residue 1065 LEU Chi-restraints excluded: chain E residue 1068 ASP Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1105 GLU Chi-restraints excluded: chain E residue 1175 ILE Chi-restraints excluded: chain E residue 1186 SER Chi-restraints excluded: chain E residue 1189 ASP Chi-restraints excluded: chain E residue 1192 SER Chi-restraints excluded: chain E residue 1203 GLU Chi-restraints excluded: chain E residue 1229 VAL Chi-restraints excluded: chain E residue 1236 THR Chi-restraints excluded: chain E residue 1247 LEU Chi-restraints excluded: chain E residue 1256 VAL Chi-restraints excluded: chain H residue 27 LEU Chi-restraints excluded: chain H residue 34 LEU Chi-restraints excluded: chain H residue 125 SER Chi-restraints excluded: chain H residue 220 VAL Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 336 SER Chi-restraints excluded: chain H residue 356 ASP Chi-restraints excluded: chain H residue 408 ASP Chi-restraints excluded: chain H residue 586 ASP Chi-restraints excluded: chain H residue 688 SER Chi-restraints excluded: chain H residue 698 ASP Chi-restraints excluded: chain H residue 791 ASN Chi-restraints excluded: chain H residue 809 MET Chi-restraints excluded: chain H residue 816 SER Chi-restraints excluded: chain H residue 821 ASP Chi-restraints excluded: chain H residue 825 VAL Chi-restraints excluded: chain H residue 836 ILE Chi-restraints excluded: chain H residue 837 LEU Chi-restraints excluded: chain H residue 866 THR Chi-restraints excluded: chain H residue 889 MET Chi-restraints excluded: chain H residue 918 THR Chi-restraints excluded: chain H residue 1036 VAL Chi-restraints excluded: chain H residue 1088 SER Chi-restraints excluded: chain H residue 1235 MET Chi-restraints excluded: chain H residue 1285 THR Chi-restraints excluded: chain I residue 29 ASP Chi-restraints excluded: chain I residue 84 GLN Chi-restraints excluded: chain I residue 133 LEU Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 223 HIS Chi-restraints excluded: chain I residue 237 THR Chi-restraints excluded: chain I residue 238 LEU Chi-restraints excluded: chain I residue 285 LEU Chi-restraints excluded: chain I residue 365 THR Chi-restraints excluded: chain I residue 373 ASN Chi-restraints excluded: chain I residue 403 ASP Chi-restraints excluded: chain I residue 431 ILE Chi-restraints excluded: chain I residue 440 ASP Chi-restraints excluded: chain I residue 525 ASP Chi-restraints excluded: chain I residue 586 ASP Chi-restraints excluded: chain I residue 596 GLU Chi-restraints excluded: chain I residue 650 GLU Chi-restraints excluded: chain I residue 654 VAL Chi-restraints excluded: chain I residue 658 VAL Chi-restraints excluded: chain I residue 697 VAL Chi-restraints excluded: chain I residue 717 SER Chi-restraints excluded: chain I residue 720 THR Chi-restraints excluded: chain I residue 755 THR Chi-restraints excluded: chain I residue 815 VAL Chi-restraints excluded: chain I residue 830 THR Chi-restraints excluded: chain I residue 837 LEU Chi-restraints excluded: chain I residue 860 CYS Chi-restraints excluded: chain I residue 901 MET Chi-restraints excluded: chain I residue 946 ASN Chi-restraints excluded: chain I residue 995 LEU Chi-restraints excluded: chain I residue 1042 LEU Chi-restraints excluded: chain I residue 1051 ASP Chi-restraints excluded: chain I residue 1100 THR Chi-restraints excluded: chain I residue 1157 VAL Chi-restraints excluded: chain I residue 1178 THR Chi-restraints excluded: chain I residue 1180 THR Chi-restraints excluded: chain J residue 22 THR Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 83 GLU Chi-restraints excluded: chain J residue 100 ILE Chi-restraints excluded: chain J residue 143 ILE Chi-restraints excluded: chain J residue 173 LEU Chi-restraints excluded: chain J residue 235 LEU Chi-restraints excluded: chain J residue 292 VAL Chi-restraints excluded: chain J residue 304 LEU Chi-restraints excluded: chain J residue 334 VAL Chi-restraints excluded: chain J residue 366 GLN Chi-restraints excluded: chain J residue 370 VAL Chi-restraints excluded: chain J residue 389 ASP Chi-restraints excluded: chain J residue 489 VAL Chi-restraints excluded: chain J residue 553 ASP Chi-restraints excluded: chain J residue 579 ASP Chi-restraints excluded: chain J residue 645 VAL Chi-restraints excluded: chain J residue 648 ASN Chi-restraints excluded: chain J residue 708 ILE Chi-restraints excluded: chain J residue 728 SER Chi-restraints excluded: chain J residue 751 VAL Chi-restraints excluded: chain J residue 755 THR Chi-restraints excluded: chain J residue 772 LEU Chi-restraints excluded: chain J residue 775 ILE Chi-restraints excluded: chain J residue 782 VAL Chi-restraints excluded: chain J residue 816 SER Chi-restraints excluded: chain J residue 823 ASP Chi-restraints excluded: chain J residue 836 ILE Chi-restraints excluded: chain J residue 837 LEU Chi-restraints excluded: chain J residue 879 THR Chi-restraints excluded: chain J residue 914 LEU Chi-restraints excluded: chain J residue 921 VAL Chi-restraints excluded: chain J residue 927 ASN Chi-restraints excluded: chain J residue 942 ILE Chi-restraints excluded: chain J residue 980 THR Chi-restraints excluded: chain J residue 1073 ILE Chi-restraints excluded: chain J residue 1225 ASN Chi-restraints excluded: chain J residue 1240 VAL Chi-restraints excluded: chain K residue 22 THR Chi-restraints excluded: chain K residue 27 LEU Chi-restraints excluded: chain K residue 34 LEU Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 125 SER Chi-restraints excluded: chain K residue 146 LEU Chi-restraints excluded: chain K residue 215 ASP Chi-restraints excluded: chain K residue 238 LEU Chi-restraints excluded: chain K residue 239 THR Chi-restraints excluded: chain K residue 277 THR Chi-restraints excluded: chain K residue 314 LEU Chi-restraints excluded: chain K residue 342 THR Chi-restraints excluded: chain K residue 357 SER Chi-restraints excluded: chain K residue 389 ASP Chi-restraints excluded: chain K residue 403 ASP Chi-restraints excluded: chain K residue 425 ASP Chi-restraints excluded: chain K residue 436 SER Chi-restraints excluded: chain K residue 440 ASP Chi-restraints excluded: chain K residue 482 SER Chi-restraints excluded: chain K residue 512 VAL Chi-restraints excluded: chain K residue 518 SER Chi-restraints excluded: chain K residue 590 ILE Chi-restraints excluded: chain K residue 597 SER Chi-restraints excluded: chain K residue 601 SER Chi-restraints excluded: chain K residue 641 ILE Chi-restraints excluded: chain K residue 751 VAL Chi-restraints excluded: chain K residue 752 LEU Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain K residue 756 SER Chi-restraints excluded: chain K residue 825 VAL Chi-restraints excluded: chain K residue 860 CYS Chi-restraints excluded: chain K residue 901 MET Chi-restraints excluded: chain K residue 904 ASP Chi-restraints excluded: chain K residue 963 MET Chi-restraints excluded: chain K residue 966 LEU Chi-restraints excluded: chain K residue 989 ARG Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain K residue 1028 MET Chi-restraints excluded: chain K residue 1055 CYS Chi-restraints excluded: chain K residue 1121 SER Chi-restraints excluded: chain L residue 9 LEU Chi-restraints excluded: chain L residue 23 ARG Chi-restraints excluded: chain L residue 141 THR Chi-restraints excluded: chain L residue 220 VAL Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 305 SER Chi-restraints excluded: chain L residue 327 LEU Chi-restraints excluded: chain L residue 384 LEU Chi-restraints excluded: chain L residue 413 MET Chi-restraints excluded: chain L residue 415 SER Chi-restraints excluded: chain L residue 506 LEU Chi-restraints excluded: chain L residue 561 ASP Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 582 VAL Chi-restraints excluded: chain L residue 594 LEU Chi-restraints excluded: chain L residue 631 ILE Chi-restraints excluded: chain L residue 635 VAL Chi-restraints excluded: chain L residue 710 SER Chi-restraints excluded: chain L residue 711 ILE Chi-restraints excluded: chain L residue 730 LEU Chi-restraints excluded: chain L residue 854 THR Chi-restraints excluded: chain L residue 858 ASN Chi-restraints excluded: chain L residue 881 VAL Chi-restraints excluded: chain L residue 887 THR Chi-restraints excluded: chain L residue 901 MET Chi-restraints excluded: chain L residue 923 LEU Chi-restraints excluded: chain L residue 982 VAL Chi-restraints excluded: chain L residue 993 LEU Chi-restraints excluded: chain L residue 1058 ASN Chi-restraints excluded: chain L residue 1059 SER Chi-restraints excluded: chain L residue 1180 THR Chi-restraints excluded: chain L residue 1235 MET Chi-restraints excluded: chain R residue 5 ILE Chi-restraints excluded: chain R residue 26 VAL Chi-restraints excluded: chain R residue 46 LEU Chi-restraints excluded: chain R residue 62 THR Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 85 THR Chi-restraints excluded: chain R residue 100 VAL Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 141 GLU Chi-restraints excluded: chain R residue 166 SER Chi-restraints excluded: chain R residue 181 LEU Chi-restraints excluded: chain R residue 192 GLU Chi-restraints excluded: chain R residue 208 LEU Chi-restraints excluded: chain R residue 217 LEU Chi-restraints excluded: chain R residue 218 MET Chi-restraints excluded: chain R residue 229 LEU Chi-restraints excluded: chain R residue 256 ILE Chi-restraints excluded: chain R residue 263 SER Chi-restraints excluded: chain R residue 297 LEU Chi-restraints excluded: chain R residue 316 LEU Chi-restraints excluded: chain R residue 397 VAL Chi-restraints excluded: chain R residue 399 ILE Chi-restraints excluded: chain R residue 408 ILE Chi-restraints excluded: chain R residue 431 LEU Chi-restraints excluded: chain R residue 454 GLN Chi-restraints excluded: chain R residue 485 VAL Chi-restraints excluded: chain R residue 512 ASP Chi-restraints excluded: chain R residue 514 SER Chi-restraints excluded: chain R residue 535 GLN Chi-restraints excluded: chain R residue 564 ILE Chi-restraints excluded: chain R residue 565 GLU Chi-restraints excluded: chain R residue 635 VAL Chi-restraints excluded: chain R residue 663 VAL Chi-restraints excluded: chain R residue 713 ASP Chi-restraints excluded: chain R residue 715 ASP Chi-restraints excluded: chain R residue 719 LEU Chi-restraints excluded: chain R residue 724 THR Chi-restraints excluded: chain R residue 761 SER Chi-restraints excluded: chain R residue 871 VAL Chi-restraints excluded: chain R residue 887 ILE Chi-restraints excluded: chain R residue 889 SER Chi-restraints excluded: chain R residue 894 THR Chi-restraints excluded: chain R residue 984 LEU Chi-restraints excluded: chain R residue 1003 ILE Chi-restraints excluded: chain R residue 1018 GLN Chi-restraints excluded: chain R residue 1057 LEU Chi-restraints excluded: chain R residue 1116 VAL Chi-restraints excluded: chain R residue 1158 LEU Chi-restraints excluded: chain R residue 1165 GLN Chi-restraints excluded: chain R residue 1183 THR Chi-restraints excluded: chain R residue 1203 ASP Chi-restraints excluded: chain R residue 1238 VAL Chi-restraints excluded: chain U residue 27 ASP Chi-restraints excluded: chain U residue 58 ASP Chi-restraints excluded: chain U residue 99 ASP Chi-restraints excluded: chain U residue 106 LEU Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 143 THR Chi-restraints excluded: chain U residue 223 ILE Chi-restraints excluded: chain U residue 240 SER Chi-restraints excluded: chain U residue 299 ASN Chi-restraints excluded: chain U residue 304 VAL Chi-restraints excluded: chain U residue 305 VAL Chi-restraints excluded: chain U residue 321 HIS Chi-restraints excluded: chain U residue 327 ILE Chi-restraints excluded: chain U residue 382 ILE Chi-restraints excluded: chain U residue 401 ASP Chi-restraints excluded: chain U residue 404 ASP Chi-restraints excluded: chain U residue 405 PHE Chi-restraints excluded: chain U residue 434 VAL Chi-restraints excluded: chain U residue 461 MET Chi-restraints excluded: chain U residue 488 HIS Chi-restraints excluded: chain U residue 490 ASP Chi-restraints excluded: chain U residue 617 GLU Chi-restraints excluded: chain U residue 627 LEU Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 688 LYS Chi-restraints excluded: chain U residue 700 PHE Chi-restraints excluded: chain U residue 729 LEU Chi-restraints excluded: chain a residue 256 VAL Chi-restraints excluded: chain a residue 269 VAL Chi-restraints excluded: chain a residue 280 VAL Chi-restraints excluded: chain a residue 294 SER Chi-restraints excluded: chain a residue 305 VAL Chi-restraints excluded: chain a residue 308 THR Chi-restraints excluded: chain a residue 331 ASN Chi-restraints excluded: chain a residue 366 VAL Chi-restraints excluded: chain a residue 376 THR Chi-restraints excluded: chain a residue 393 SER Chi-restraints excluded: chain a residue 416 VAL Chi-restraints excluded: chain a residue 450 VAL Chi-restraints excluded: chain a residue 480 GLU Chi-restraints excluded: chain a residue 491 VAL Chi-restraints excluded: chain a residue 493 VAL Chi-restraints excluded: chain a residue 500 SER Chi-restraints excluded: chain a residue 523 MET Chi-restraints excluded: chain a residue 539 ILE Chi-restraints excluded: chain a residue 547 SER Chi-restraints excluded: chain a residue 554 THR Chi-restraints excluded: chain a residue 556 ILE Chi-restraints excluded: chain a residue 559 THR Chi-restraints excluded: chain a residue 578 LEU Chi-restraints excluded: chain a residue 604 VAL Chi-restraints excluded: chain a residue 622 SER Chi-restraints excluded: chain a residue 687 CYS Chi-restraints excluded: chain a residue 719 ILE Chi-restraints excluded: chain a residue 755 LEU Chi-restraints excluded: chain a residue 802 LEU Chi-restraints excluded: chain a residue 845 THR Chi-restraints excluded: chain a residue 858 THR Chi-restraints excluded: chain a residue 888 SER Chi-restraints excluded: chain a residue 922 VAL Chi-restraints excluded: chain a residue 945 VAL Chi-restraints excluded: chain a residue 950 ASP Chi-restraints excluded: chain a residue 982 MET Chi-restraints excluded: chain a residue 983 LEU Chi-restraints excluded: chain a residue 1002 GLN Chi-restraints excluded: chain a residue 1057 SER Chi-restraints excluded: chain a residue 1071 THR Chi-restraints excluded: chain a residue 1170 ILE Chi-restraints excluded: chain a residue 1171 THR Chi-restraints excluded: chain a residue 1182 VAL Chi-restraints excluded: chain a residue 1189 ASP Chi-restraints excluded: chain a residue 1199 ILE Chi-restraints excluded: chain a residue 1229 VAL Chi-restraints excluded: chain a residue 1253 LEU Chi-restraints excluded: chain a residue 1268 THR Chi-restraints excluded: chain a residue 1274 VAL Chi-restraints excluded: chain b residue 219 HIS Chi-restraints excluded: chain b residue 248 LEU Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 336 LYS Chi-restraints excluded: chain b residue 338 LEU Chi-restraints excluded: chain b residue 361 MET Chi-restraints excluded: chain b residue 366 VAL Chi-restraints excluded: chain b residue 393 SER Chi-restraints excluded: chain b residue 416 VAL Chi-restraints excluded: chain b residue 423 VAL Chi-restraints excluded: chain b residue 425 SER Chi-restraints excluded: chain b residue 444 MET Chi-restraints excluded: chain b residue 454 SER Chi-restraints excluded: chain b residue 480 GLU Chi-restraints excluded: chain b residue 493 VAL Chi-restraints excluded: chain b residue 519 ILE Chi-restraints excluded: chain b residue 522 VAL Chi-restraints excluded: chain b residue 530 THR Chi-restraints excluded: chain b residue 551 ILE Chi-restraints excluded: chain b residue 556 ILE Chi-restraints excluded: chain b residue 589 SER Chi-restraints excluded: chain b residue 604 VAL Chi-restraints excluded: chain b residue 610 ASP Chi-restraints excluded: chain b residue 612 SER Chi-restraints excluded: chain b residue 620 VAL Chi-restraints excluded: chain b residue 622 SER Chi-restraints excluded: chain b residue 641 ASP Chi-restraints excluded: chain b residue 661 THR Chi-restraints excluded: chain b residue 670 THR Chi-restraints excluded: chain b residue 680 THR Chi-restraints excluded: chain b residue 695 SER Chi-restraints excluded: chain b residue 723 THR Chi-restraints excluded: chain b residue 726 VAL Chi-restraints excluded: chain b residue 754 THR Chi-restraints excluded: chain b residue 818 GLU Chi-restraints excluded: chain b residue 833 VAL Chi-restraints excluded: chain b residue 850 THR Chi-restraints excluded: chain b residue 864 LEU Chi-restraints excluded: chain b residue 878 ASP Chi-restraints excluded: chain b residue 922 VAL Chi-restraints excluded: chain b residue 926 GLU Chi-restraints excluded: chain b residue 945 VAL Chi-restraints excluded: chain b residue 946 ASP Chi-restraints excluded: chain b residue 1064 ASP Chi-restraints excluded: chain b residue 1065 LEU Chi-restraints excluded: chain b residue 1080 ASP Chi-restraints excluded: chain b residue 1084 SER Chi-restraints excluded: chain b residue 1093 MET Chi-restraints excluded: chain b residue 1127 ASP Chi-restraints excluded: chain b residue 1184 ILE Chi-restraints excluded: chain b residue 1212 THR Chi-restraints excluded: chain b residue 1243 THR Chi-restraints excluded: chain b residue 1264 THR Chi-restraints excluded: chain b residue 1274 VAL Chi-restraints excluded: chain c residue 236 SER Chi-restraints excluded: chain c residue 251 ASP Chi-restraints excluded: chain c residue 252 THR Chi-restraints excluded: chain c residue 262 LEU Chi-restraints excluded: chain c residue 298 GLU Chi-restraints excluded: chain c residue 322 VAL Chi-restraints excluded: chain c residue 333 HIS Chi-restraints excluded: chain c residue 336 LYS Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 346 VAL Chi-restraints excluded: chain c residue 376 THR Chi-restraints excluded: chain c residue 454 SER Chi-restraints excluded: chain c residue 457 LEU Chi-restraints excluded: chain c residue 493 VAL Chi-restraints excluded: chain c residue 520 ILE Chi-restraints excluded: chain c residue 536 LEU Chi-restraints excluded: chain c residue 543 LEU Chi-restraints excluded: chain c residue 547 SER Chi-restraints excluded: chain c residue 549 LEU Chi-restraints excluded: chain c residue 556 ILE Chi-restraints excluded: chain c residue 638 LEU Chi-restraints excluded: chain c residue 656 MET Chi-restraints excluded: chain c residue 670 THR Chi-restraints excluded: chain c residue 680 THR Chi-restraints excluded: chain c residue 725 ASN Chi-restraints excluded: chain c residue 731 ASN Chi-restraints excluded: chain c residue 751 THR Chi-restraints excluded: chain c residue 755 LEU Chi-restraints excluded: chain c residue 822 ILE Chi-restraints excluded: chain c residue 826 LEU Chi-restraints excluded: chain c residue 840 ARG Chi-restraints excluded: chain c residue 858 THR Chi-restraints excluded: chain c residue 859 GLN Chi-restraints excluded: chain c residue 863 SER Chi-restraints excluded: chain c residue 932 VAL Chi-restraints excluded: chain c residue 938 ILE Chi-restraints excluded: chain c residue 946 ASP Chi-restraints excluded: chain c residue 982 MET Chi-restraints excluded: chain c residue 1008 THR Chi-restraints excluded: chain c residue 1019 VAL Chi-restraints excluded: chain c residue 1027 THR Chi-restraints excluded: chain c residue 1045 ILE Chi-restraints excluded: chain c residue 1050 VAL Chi-restraints excluded: chain c residue 1052 SER Chi-restraints excluded: chain c residue 1064 ASP Chi-restraints excluded: chain c residue 1084 SER Chi-restraints excluded: chain c residue 1118 ASN Chi-restraints excluded: chain c residue 1119 THR Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1185 SER Chi-restraints excluded: chain c residue 1187 ASP Chi-restraints excluded: chain c residue 1200 ILE Chi-restraints excluded: chain c residue 1215 SER Chi-restraints excluded: chain c residue 1239 ASP Chi-restraints excluded: chain c residue 1271 VAL Chi-restraints excluded: chain d residue 219 HIS Chi-restraints excluded: chain d residue 224 ILE Chi-restraints excluded: chain d residue 252 THR Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 276 VAL Chi-restraints excluded: chain d residue 302 SER Chi-restraints excluded: chain d residue 306 VAL Chi-restraints excluded: chain d residue 366 VAL Chi-restraints excluded: chain d residue 405 ILE Chi-restraints excluded: chain d residue 409 THR Chi-restraints excluded: chain d residue 413 THR Chi-restraints excluded: chain d residue 417 SER Chi-restraints excluded: chain d residue 425 SER Chi-restraints excluded: chain d residue 441 ASN Chi-restraints excluded: chain d residue 460 SER Chi-restraints excluded: chain d residue 480 GLU Chi-restraints excluded: chain d residue 522 VAL Chi-restraints excluded: chain d residue 541 VAL Chi-restraints excluded: chain d residue 547 SER Chi-restraints excluded: chain d residue 557 SER Chi-restraints excluded: chain d residue 571 LEU Chi-restraints excluded: chain d residue 607 VAL Chi-restraints excluded: chain d residue 638 LEU Chi-restraints excluded: chain d residue 690 ASN Chi-restraints excluded: chain d residue 697 ILE Chi-restraints excluded: chain d residue 750 VAL Chi-restraints excluded: chain d residue 751 THR Chi-restraints excluded: chain d residue 754 THR Chi-restraints excluded: chain d residue 850 THR Chi-restraints excluded: chain d residue 857 ILE Chi-restraints excluded: chain d residue 858 THR Chi-restraints excluded: chain d residue 859 GLN Chi-restraints excluded: chain d residue 863 SER Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 930 THR Chi-restraints excluded: chain d residue 950 ASP Chi-restraints excluded: chain d residue 969 VAL Chi-restraints excluded: chain d residue 975 THR Chi-restraints excluded: chain d residue 989 SER Chi-restraints excluded: chain d residue 1070 ASP Chi-restraints excluded: chain d residue 1105 GLU Chi-restraints excluded: chain d residue 1139 ILE Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1186 SER Chi-restraints excluded: chain d residue 1189 ASP Chi-restraints excluded: chain d residue 1191 SER Chi-restraints excluded: chain d residue 1209 LEU Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 272 VAL Chi-restraints excluded: chain e residue 275 GLN Chi-restraints excluded: chain e residue 276 VAL Chi-restraints excluded: chain e residue 287 THR Chi-restraints excluded: chain e residue 343 THR Chi-restraints excluded: chain e residue 375 HIS Chi-restraints excluded: chain e residue 376 THR Chi-restraints excluded: chain e residue 480 GLU Chi-restraints excluded: chain e residue 531 VAL Chi-restraints excluded: chain e residue 557 SER Chi-restraints excluded: chain e residue 559 THR Chi-restraints excluded: chain e residue 585 ASN Chi-restraints excluded: chain e residue 619 SER Chi-restraints excluded: chain e residue 620 VAL Chi-restraints excluded: chain e residue 628 ASP Chi-restraints excluded: chain e residue 638 LEU Chi-restraints excluded: chain e residue 651 THR Chi-restraints excluded: chain e residue 668 ILE Chi-restraints excluded: chain e residue 670 THR Chi-restraints excluded: chain e residue 680 THR Chi-restraints excluded: chain e residue 731 ASN Chi-restraints excluded: chain e residue 750 VAL Chi-restraints excluded: chain e residue 752 THR Chi-restraints excluded: chain e residue 770 GLU Chi-restraints excluded: chain e residue 822 ILE Chi-restraints excluded: chain e residue 826 LEU Chi-restraints excluded: chain e residue 858 THR Chi-restraints excluded: chain e residue 886 LEU Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 928 VAL Chi-restraints excluded: chain e residue 933 THR Chi-restraints excluded: chain e residue 935 VAL Chi-restraints excluded: chain e residue 1008 THR Chi-restraints excluded: chain e residue 1033 HIS Chi-restraints excluded: chain e residue 1044 ASP Chi-restraints excluded: chain e residue 1045 ILE Chi-restraints excluded: chain e residue 1064 ASP Chi-restraints excluded: chain e residue 1070 ASP Chi-restraints excluded: chain e residue 1141 MET Chi-restraints excluded: chain e residue 1161 ASN Chi-restraints excluded: chain e residue 1171 THR Chi-restraints excluded: chain e residue 1175 ILE Chi-restraints excluded: chain e residue 1181 MET Chi-restraints excluded: chain e residue 1189 ASP Chi-restraints excluded: chain e residue 1229 VAL Chi-restraints excluded: chain e residue 1245 ILE Chi-restraints excluded: chain e residue 1247 LEU Chi-restraints excluded: chain e residue 1251 VAL Chi-restraints excluded: chain e residue 1255 ASN Chi-restraints excluded: chain e residue 1256 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1969 random chunks: chunk 1836 optimal weight: 9.9990 chunk 214 optimal weight: 8.9990 chunk 1085 optimal weight: 5.9990 chunk 1391 optimal weight: 10.0000 chunk 1077 optimal weight: 20.0000 chunk 1603 optimal weight: 6.9990 chunk 1063 optimal weight: 6.9990 chunk 1897 optimal weight: 10.0000 chunk 1187 optimal weight: 20.0000 chunk 1157 optimal weight: 20.0000 chunk 876 optimal weight: 20.0000 overall best weight: 7.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 86 ASN 1 109 GLN ** 1 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 138 ASN 1 146 ASN ** 2 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 63 GLN ** 3 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 119 GLN ** 3 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 76 ASN ** 5 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 625 ASN A1233 ASN B 415 ASN B 558 ASN ** B 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 917 ASN ** B1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 704 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1000 GLN ** C1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 293 GLN ** D 671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 710 HIS D1205 ASN E 340 ASN E 375 HIS ** E 533 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 585 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 919 GLN ** E 937 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1025 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1155 GLN H 223 HIS ** H 492 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 797 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 549 GLN ** I 572 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 747 HIS ** J 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J1245 ASN ** K 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1079 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K1164 GLN ** K1172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 736 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 536 ASN ** U 666 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 537 GLN a 558 ASN ** a1205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 182 GLN ** b 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 382 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 380 GLN c 382 HIS c1032 ASN ** d 199 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 625 ASN ** d 787 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 917 ASN d1255 ASN ** e 527 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8392 moved from start: 0.5086 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.075 160333 Z= 0.410 Angle : 0.690 19.639 219147 Z= 0.351 Chirality : 0.047 0.456 24832 Planarity : 0.005 0.078 28315 Dihedral : 5.895 169.710 21890 Min Nonbonded Distance : 2.027 Molprobity Statistics. All-atom Clashscore : 12.14 Ramachandran Plot: Outliers : 0.01 % Allowed : 5.48 % Favored : 94.51 % Rotamer: Outliers : 6.48 % Allowed : 21.64 % Favored : 71.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.36 (0.06), residues: 19709 helix: 1.32 (0.07), residues: 6574 sheet: -0.70 (0.10), residues: 2609 loop : -1.15 (0.06), residues: 10526 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.001 TRP d 627 HIS 0.029 0.001 HIS J 24 PHE 0.038 0.002 PHE B 588 TYR 0.058 0.002 TYR J 31 ARG 0.017 0.001 ARG d 720 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4845 residues out of total 17307 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1121 poor density : 3724 time to evaluate : 11.957 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 2 53 TYR cc_start: 0.8675 (t80) cc_final: 0.8445 (t80) REVERT: 2 74 LYS cc_start: 0.9176 (ttpt) cc_final: 0.8851 (ttpt) REVERT: 2 97 GLU cc_start: 0.8936 (tm-30) cc_final: 0.8359 (tm-30) REVERT: 2 101 GLU cc_start: 0.7488 (mt-10) cc_final: 0.7181 (mt-10) REVERT: 2 158 THR cc_start: 0.9512 (t) cc_final: 0.9298 (p) REVERT: 3 68 SER cc_start: 0.9249 (OUTLIER) cc_final: 0.8888 (t) REVERT: 3 101 GLU cc_start: 0.8085 (mt-10) cc_final: 0.7761 (tt0) REVERT: 3 111 LYS cc_start: 0.8487 (tttp) cc_final: 0.8131 (ttmt) REVERT: 3 164 LYS cc_start: 0.9479 (OUTLIER) cc_final: 0.9072 (mtmm) REVERT: 4 51 GLU cc_start: 0.8717 (tp30) cc_final: 0.8488 (tp30) REVERT: 4 54 LYS cc_start: 0.8830 (tptm) cc_final: 0.8557 (mmmm) REVERT: 4 84 ARG cc_start: 0.8531 (mmm-85) cc_final: 0.8291 (ttt-90) REVERT: 4 88 LYS cc_start: 0.9193 (ptmt) cc_final: 0.8541 (ptpp) REVERT: 4 111 LYS cc_start: 0.7009 (tptt) cc_final: 0.6741 (tptt) REVERT: 4 129 ASN cc_start: 0.9115 (p0) cc_final: 0.8520 (p0) REVERT: 4 164 LYS cc_start: 0.8786 (ttmm) cc_final: 0.8489 (mmmt) REVERT: 4 165 HIS cc_start: 0.7658 (OUTLIER) cc_final: 0.7241 (m-70) REVERT: 5 112 ASP cc_start: 0.8328 (m-30) cc_final: 0.8057 (m-30) REVERT: 5 132 GLU cc_start: 0.7867 (tt0) cc_final: 0.7623 (tt0) REVERT: A 533 GLN cc_start: 0.8140 (tm-30) cc_final: 0.7607 (tm-30) REVERT: A 581 LEU cc_start: 0.9330 (OUTLIER) cc_final: 0.8958 (tp) REVERT: A 746 GLN cc_start: 0.7503 (mm-40) cc_final: 0.7199 (mm-40) REVERT: A 794 ARG cc_start: 0.8706 (mmm-85) cc_final: 0.8315 (mtt90) REVERT: A 806 MET cc_start: 0.8411 (mmm) cc_final: 0.8115 (mmm) REVERT: A 895 LEU cc_start: 0.8904 (OUTLIER) cc_final: 0.8512 (pt) REVERT: A 1014 GLU cc_start: 0.5562 (tp30) cc_final: 0.3844 (mm-30) REVERT: A 1064 ASP cc_start: 0.6941 (OUTLIER) cc_final: 0.6572 (p0) REVERT: B 488 GLN cc_start: 0.8716 (OUTLIER) cc_final: 0.8056 (mt0) REVERT: B 554 THR cc_start: 0.8859 (OUTLIER) cc_final: 0.8579 (t) REVERT: B 660 GLU cc_start: 0.7277 (mt-10) cc_final: 0.6968 (mt-10) REVERT: B 715 ASN cc_start: 0.8522 (OUTLIER) cc_final: 0.8192 (p0) REVERT: B 718 GLN cc_start: 0.7534 (pt0) cc_final: 0.7279 (pt0) REVERT: B 767 ARG cc_start: 0.8349 (mmp80) cc_final: 0.8147 (mmp80) REVERT: B 806 MET cc_start: 0.8677 (mmt) cc_final: 0.8385 (mmt) REVERT: B 924 THR cc_start: 0.9376 (m) cc_final: 0.9158 (t) REVERT: B 1109 ILE cc_start: 0.9509 (OUTLIER) cc_final: 0.9199 (mt) REVERT: C 342 GLU cc_start: 0.8244 (pp20) cc_final: 0.7725 (pp20) REVERT: C 428 ARG cc_start: 0.7540 (OUTLIER) cc_final: 0.7124 (mmm160) REVERT: C 429 ASN cc_start: 0.8816 (t0) cc_final: 0.8534 (t0) REVERT: C 438 GLN cc_start: 0.8565 (tp40) cc_final: 0.8136 (tp40) REVERT: C 518 GLN cc_start: 0.9012 (tp40) cc_final: 0.8642 (mm-40) REVERT: C 625 ASN cc_start: 0.7884 (m110) cc_final: 0.7645 (m110) REVERT: C 660 GLU cc_start: 0.8170 (pm20) cc_final: 0.7615 (pt0) REVERT: C 846 MET cc_start: 0.8025 (tmm) cc_final: 0.7800 (tmm) REVERT: C 909 TYR cc_start: 0.6864 (m-80) cc_final: 0.6630 (m-80) REVERT: C 988 LEU cc_start: 0.9328 (OUTLIER) cc_final: 0.8990 (mm) REVERT: C 1009 PHE cc_start: 0.8315 (m-10) cc_final: 0.7983 (m-80) REVERT: C 1110 PHE cc_start: 0.8928 (OUTLIER) cc_final: 0.8373 (m-10) REVERT: C 1147 MET cc_start: 0.8522 (tmm) cc_final: 0.8165 (tmm) REVERT: C 1203 GLU cc_start: 0.8130 (pm20) cc_final: 0.7822 (pm20) REVERT: C 1213 ASN cc_start: 0.8820 (m-40) cc_final: 0.8351 (m110) REVERT: D 806 MET cc_start: 0.8347 (mmm) cc_final: 0.7945 (mmm) REVERT: D 909 TYR cc_start: 0.6193 (m-10) cc_final: 0.5057 (m-80) REVERT: D 978 ASP cc_start: 0.8194 (t0) cc_final: 0.7950 (t0) REVERT: D 1044 ASP cc_start: 0.7777 (p0) cc_final: 0.7433 (p0) REVERT: D 1213 ASN cc_start: 0.8655 (m110) cc_final: 0.8403 (m110) REVERT: E 537 GLN cc_start: 0.8482 (tp40) cc_final: 0.8129 (tp40) REVERT: E 818 GLU cc_start: 0.7914 (pp20) cc_final: 0.7613 (pp20) REVERT: E 846 MET cc_start: 0.8027 (tmm) cc_final: 0.7098 (tmm) REVERT: E 1015 MET cc_start: 0.8236 (tpp) cc_final: 0.7740 (tpt) REVERT: E 1101 MET cc_start: 0.4183 (pmm) cc_final: 0.3716 (pmm) REVERT: E 1237 ASN cc_start: 0.9099 (t0) cc_final: 0.8811 (t0) REVERT: E 1247 LEU cc_start: 0.8523 (OUTLIER) cc_final: 0.8274 (tt) REVERT: E 1264 THR cc_start: 0.8917 (p) cc_final: 0.8626 (p) REVERT: H 106 TYR cc_start: 0.7269 (m-80) cc_final: 0.6935 (m-80) REVERT: H 191 ASP cc_start: 0.8355 (p0) cc_final: 0.8120 (p0) REVERT: H 205 GLU cc_start: 0.7596 (pm20) cc_final: 0.7122 (pm20) REVERT: H 349 ARG cc_start: 0.3175 (mtt180) cc_final: 0.2850 (mtt180) REVERT: H 559 ILE cc_start: 0.8988 (mm) cc_final: 0.8671 (tt) REVERT: H 577 ASP cc_start: 0.7633 (t0) cc_final: 0.7269 (t0) REVERT: H 639 MET cc_start: 0.6816 (ttt) cc_final: 0.6325 (ttt) REVERT: H 698 ASP cc_start: 0.7462 (OUTLIER) cc_final: 0.7129 (m-30) REVERT: H 809 MET cc_start: 0.8524 (OUTLIER) cc_final: 0.7783 (mpp) REVERT: H 907 PHE cc_start: 0.8580 (t80) cc_final: 0.8370 (t80) REVERT: H 1052 VAL cc_start: 0.7792 (t) cc_final: 0.7374 (t) REVERT: H 1183 MET cc_start: 0.6823 (mmm) cc_final: 0.6412 (mpp) REVERT: I 175 MET cc_start: 0.8511 (mmm) cc_final: 0.8249 (mmm) REVERT: I 222 VAL cc_start: 0.9080 (p) cc_final: 0.8772 (m) REVERT: I 349 ARG cc_start: 0.8408 (mtp180) cc_final: 0.7600 (mtt180) REVERT: I 718 ASN cc_start: 0.7910 (m110) cc_final: 0.7592 (m-40) REVERT: I 759 SER cc_start: 0.8824 (t) cc_final: 0.8559 (p) REVERT: I 809 MET cc_start: 0.7632 (ptt) cc_final: 0.7014 (mpp) REVERT: I 837 LEU cc_start: 0.8890 (OUTLIER) cc_final: 0.8560 (mm) REVERT: I 1135 ASP cc_start: 0.5308 (OUTLIER) cc_final: 0.4615 (t0) REVERT: I 1154 MET cc_start: 0.7487 (mmm) cc_final: 0.6344 (mmm) REVERT: J 71 GLN cc_start: 0.7671 (mp10) cc_final: 0.7233 (mp10) REVERT: J 83 GLU cc_start: 0.8253 (OUTLIER) cc_final: 0.8046 (tp30) REVERT: J 131 ASP cc_start: 0.8170 (t0) cc_final: 0.7741 (t0) REVERT: J 162 GLU cc_start: 0.7385 (tm-30) cc_final: 0.7037 (tm-30) REVERT: J 197 LYS cc_start: 0.8320 (mtpp) cc_final: 0.7997 (mtpp) REVERT: J 533 TRP cc_start: 0.8702 (t60) cc_final: 0.8310 (t60) REVERT: J 699 ASP cc_start: 0.8120 (p0) cc_final: 0.7616 (p0) REVERT: J 921 VAL cc_start: 0.9255 (OUTLIER) cc_final: 0.9039 (p) REVERT: J 1260 ASP cc_start: 0.4487 (OUTLIER) cc_final: 0.4213 (t0) REVERT: K 78 THR cc_start: 0.8493 (OUTLIER) cc_final: 0.8002 (p) REVERT: K 94 LYS cc_start: 0.9218 (ttpt) cc_final: 0.8765 (tttm) REVERT: K 215 ASP cc_start: 0.8614 (OUTLIER) cc_final: 0.8410 (m-30) REVERT: K 582 VAL cc_start: 0.9104 (m) cc_final: 0.8780 (p) REVERT: K 904 ASP cc_start: 0.8880 (OUTLIER) cc_final: 0.8336 (p0) REVERT: K 989 ARG cc_start: 0.8503 (OUTLIER) cc_final: 0.7982 (mtp180) REVERT: K 1182 VAL cc_start: 0.5194 (OUTLIER) cc_final: 0.4524 (m) REVERT: L 47 ARG cc_start: 0.8425 (OUTLIER) cc_final: 0.7271 (ptp90) REVERT: L 131 ASP cc_start: 0.8188 (t0) cc_final: 0.7915 (t0) REVERT: L 197 LYS cc_start: 0.8712 (mtmm) cc_final: 0.8501 (mtmm) REVERT: L 349 ARG cc_start: 0.5462 (mtt180) cc_final: 0.5229 (mtt180) REVERT: L 350 TYR cc_start: 0.8440 (p90) cc_final: 0.8233 (p90) REVERT: L 507 ARG cc_start: 0.7151 (OUTLIER) cc_final: 0.6927 (mpt-90) REVERT: L 744 TYR cc_start: 0.8665 (p90) cc_final: 0.8211 (p90) REVERT: L 963 MET cc_start: 0.5440 (OUTLIER) cc_final: 0.5191 (mtt) REVERT: L 998 SER cc_start: 0.8605 (OUTLIER) cc_final: 0.7871 (t) REVERT: R 120 GLU cc_start: 0.7643 (tm-30) cc_final: 0.7325 (tm-30) REVERT: R 320 TYR cc_start: 0.8351 (m-10) cc_final: 0.7895 (m-10) REVERT: R 512 ASP cc_start: 0.8312 (OUTLIER) cc_final: 0.7919 (p0) REVERT: R 565 GLU cc_start: 0.6234 (OUTLIER) cc_final: 0.5277 (pt0) REVERT: R 586 ILE cc_start: 0.9413 (mm) cc_final: 0.9059 (mm) REVERT: R 756 MET cc_start: 0.8955 (ttp) cc_final: 0.8671 (ttp) REVERT: R 804 GLU cc_start: 0.8518 (pp20) cc_final: 0.8115 (pp20) REVERT: R 941 LYS cc_start: 0.8910 (mmtt) cc_final: 0.8564 (mmtm) REVERT: R 968 GLU cc_start: 0.7695 (tm-30) cc_final: 0.7378 (tp30) REVERT: R 985 LYS cc_start: 0.8769 (ptmt) cc_final: 0.8540 (ttpt) REVERT: R 1029 GLU cc_start: 0.8203 (pp20) cc_final: 0.7104 (pp20) REVERT: R 1030 GLU cc_start: 0.8046 (mm-30) cc_final: 0.7733 (mm-30) REVERT: U 41 ASP cc_start: 0.6544 (t0) cc_final: 0.6151 (t70) REVERT: U 45 ASP cc_start: 0.8327 (m-30) cc_final: 0.7989 (m-30) REVERT: U 147 ASN cc_start: 0.8903 (m110) cc_final: 0.8488 (m110) REVERT: U 233 LEU cc_start: 0.9409 (tp) cc_final: 0.9133 (mp) REVERT: U 437 MET cc_start: 0.8252 (mmm) cc_final: 0.7898 (mmm) REVERT: U 446 ASP cc_start: 0.7563 (p0) cc_final: 0.7071 (p0) REVERT: U 450 GLU cc_start: 0.8117 (mt-10) cc_final: 0.7618 (mt-10) REVERT: U 452 MET cc_start: 0.7459 (tpp) cc_final: 0.7201 (tpp) REVERT: U 604 LYS cc_start: 0.7818 (mttt) cc_final: 0.6980 (tttt) REVERT: U 627 LEU cc_start: 0.8787 (OUTLIER) cc_final: 0.8457 (pp) REVERT: U 666 GLN cc_start: 0.8065 (tm-30) cc_final: 0.7572 (tm-30) REVERT: a 251 ASP cc_start: 0.7679 (t0) cc_final: 0.7301 (t0) REVERT: a 446 GLU cc_start: 0.7773 (OUTLIER) cc_final: 0.7237 (pp20) REVERT: a 472 MET cc_start: 0.8840 (ttm) cc_final: 0.8454 (ttm) REVERT: a 664 MET cc_start: 0.8391 (mmm) cc_final: 0.7812 (mmt) REVERT: a 1093 MET cc_start: 0.8190 (mmm) cc_final: 0.7618 (mmm) REVERT: a 1189 ASP cc_start: 0.8463 (OUTLIER) cc_final: 0.7885 (p0) REVERT: a 1255 ASN cc_start: 0.8164 (m110) cc_final: 0.7951 (m110) REVERT: b 329 GLU cc_start: 0.7858 (tp30) cc_final: 0.7650 (tp30) REVERT: b 364 GLU cc_start: 0.8129 (mt-10) cc_final: 0.7877 (mt-10) REVERT: b 446 GLU cc_start: 0.8762 (tp30) cc_final: 0.8547 (mm-30) REVERT: b 650 MET cc_start: 0.8875 (mmm) cc_final: 0.8566 (mmp) REVERT: b 723 THR cc_start: 0.9051 (OUTLIER) cc_final: 0.8827 (p) REVERT: b 859 GLN cc_start: 0.8568 (mm-40) cc_final: 0.8274 (mm-40) REVERT: b 903 ASP cc_start: 0.8531 (t0) cc_final: 0.8145 (t0) REVERT: b 1044 ASP cc_start: 0.7530 (p0) cc_final: 0.7101 (p0) REVERT: b 1064 ASP cc_start: 0.6645 (OUTLIER) cc_final: 0.5474 (m-30) REVERT: b 1227 ILE cc_start: 0.9178 (mm) cc_final: 0.8956 (mm) REVERT: c 262 LEU cc_start: 0.8940 (OUTLIER) cc_final: 0.8677 (pp) REVERT: c 279 ASP cc_start: 0.7026 (m-30) cc_final: 0.6382 (m-30) REVERT: c 400 GLU cc_start: 0.5473 (tt0) cc_final: 0.5006 (tt0) REVERT: c 471 ARG cc_start: 0.8178 (mtp180) cc_final: 0.7920 (ttt90) REVERT: c 628 ASP cc_start: 0.7787 (m-30) cc_final: 0.7323 (m-30) REVERT: c 636 LEU cc_start: 0.9493 (mt) cc_final: 0.9248 (mt) REVERT: c 638 LEU cc_start: 0.9161 (OUTLIER) cc_final: 0.8901 (mp) REVERT: c 650 MET cc_start: 0.9014 (mmm) cc_final: 0.8506 (mmm) REVERT: c 698 ASP cc_start: 0.7782 (t0) cc_final: 0.7445 (t0) REVERT: c 840 ARG cc_start: 0.8466 (OUTLIER) cc_final: 0.7716 (ttm170) REVERT: c 859 GLN cc_start: 0.8341 (OUTLIER) cc_final: 0.7922 (mm-40) REVERT: c 921 ASP cc_start: 0.8333 (m-30) cc_final: 0.7959 (m-30) REVERT: c 994 MET cc_start: 0.8067 (ppp) cc_final: 0.7453 (ppp) REVERT: c 1087 MET cc_start: 0.3259 (tpt) cc_final: 0.2149 (tpt) REVERT: c 1112 LEU cc_start: 0.9384 (tp) cc_final: 0.9110 (tp) REVERT: c 1118 ASN cc_start: 0.9235 (OUTLIER) cc_final: 0.8514 (p0) REVERT: c 1244 GLN cc_start: 0.8748 (tm-30) cc_final: 0.8509 (tm-30) REVERT: d 406 MET cc_start: 0.8888 (mtm) cc_final: 0.8427 (mtp) REVERT: d 444 MET cc_start: 0.8844 (ttp) cc_final: 0.8416 (ttt) REVERT: d 471 ARG cc_start: 0.5952 (mtt-85) cc_final: 0.5528 (ttt90) REVERT: d 474 ILE cc_start: 0.7974 (OUTLIER) cc_final: 0.7493 (tp) REVERT: d 554 THR cc_start: 0.8635 (p) cc_final: 0.8435 (p) REVERT: d 558 ASN cc_start: 0.8200 (m-40) cc_final: 0.7906 (m110) REVERT: d 564 SER cc_start: 0.8517 (t) cc_final: 0.8283 (p) REVERT: d 571 LEU cc_start: 0.8923 (OUTLIER) cc_final: 0.8644 (tt) REVERT: d 622 SER cc_start: 0.8499 (t) cc_final: 0.8255 (p) REVERT: d 690 ASN cc_start: 0.8474 (OUTLIER) cc_final: 0.8011 (p0) REVERT: d 777 ASP cc_start: 0.7552 (m-30) cc_final: 0.7117 (m-30) REVERT: d 855 ASP cc_start: 0.8035 (p0) cc_final: 0.7727 (p0) REVERT: d 981 ASP cc_start: 0.8112 (t0) cc_final: 0.7880 (t0) REVERT: d 1081 CYS cc_start: 0.7854 (p) cc_final: 0.7285 (p) REVERT: d 1262 TYR cc_start: 0.8629 (m-10) cc_final: 0.8153 (m-10) REVERT: e 353 MET cc_start: 0.8494 (OUTLIER) cc_final: 0.8157 (mmm) REVERT: e 411 MET cc_start: 0.8331 (tmm) cc_final: 0.8081 (ttt) REVERT: e 439 MET cc_start: 0.8086 (ptp) cc_final: 0.7682 (ptt) REVERT: e 818 GLU cc_start: 0.6604 (mt-10) cc_final: 0.6021 (mt-10) REVERT: e 901 TYR cc_start: 0.8380 (m-80) cc_final: 0.7204 (m-80) REVERT: e 967 GLU cc_start: 0.8439 (tp30) cc_final: 0.8127 (tp30) REVERT: e 1044 ASP cc_start: 0.8341 (OUTLIER) cc_final: 0.7905 (p0) REVERT: e 1064 ASP cc_start: 0.8249 (OUTLIER) cc_final: 0.7183 (m-30) REVERT: e 1087 MET cc_start: 0.7909 (mmm) cc_final: 0.7631 (mmm) REVERT: e 1101 MET cc_start: 0.8822 (mmm) cc_final: 0.8619 (mmm) REVERT: e 1202 THR cc_start: 0.9448 (OUTLIER) cc_final: 0.9153 (p) REVERT: e 1262 TYR cc_start: 0.8296 (m-10) cc_final: 0.7522 (m-10) outliers start: 1121 outliers final: 906 residues processed: 4352 average time/residue: 1.1000 time to fit residues: 8607.5921 Evaluate side-chains 4533 residues out of total 17307 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 955 poor density : 3578 time to evaluate : 11.808 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 59 ILE Chi-restraints excluded: chain 1 residue 63 GLN Chi-restraints excluded: chain 1 residue 67 GLU Chi-restraints excluded: chain 1 residue 92 VAL Chi-restraints excluded: chain 1 residue 101 GLU Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 114 GLU Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 125 THR Chi-restraints excluded: chain 1 residue 139 VAL Chi-restraints excluded: chain 1 residue 161 ILE Chi-restraints excluded: chain 2 residue 59 ILE Chi-restraints excluded: chain 2 residue 62 VAL Chi-restraints excluded: chain 2 residue 66 THR Chi-restraints excluded: chain 2 residue 71 LEU Chi-restraints excluded: chain 2 residue 83 LYS Chi-restraints excluded: chain 2 residue 92 VAL Chi-restraints excluded: chain 2 residue 106 THR Chi-restraints excluded: chain 2 residue 108 LYS Chi-restraints excluded: chain 2 residue 127 ILE Chi-restraints excluded: chain 2 residue 128 ASN Chi-restraints excluded: chain 2 residue 136 SER Chi-restraints excluded: chain 2 residue 151 SER Chi-restraints excluded: chain 2 residue 162 VAL Chi-restraints excluded: chain 3 residue 49 ASN Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 68 SER Chi-restraints excluded: chain 3 residue 74 LYS Chi-restraints excluded: chain 3 residue 106 THR Chi-restraints excluded: chain 3 residue 117 LYS Chi-restraints excluded: chain 3 residue 120 VAL Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 3 residue 152 THR Chi-restraints excluded: chain 3 residue 154 ILE Chi-restraints excluded: chain 3 residue 164 LYS Chi-restraints excluded: chain 4 residue 49 ASN Chi-restraints excluded: chain 4 residue 63 GLN Chi-restraints excluded: chain 4 residue 68 SER Chi-restraints excluded: chain 4 residue 86 ASN Chi-restraints excluded: chain 4 residue 120 VAL Chi-restraints excluded: chain 4 residue 125 THR Chi-restraints excluded: chain 4 residue 139 VAL Chi-restraints excluded: chain 4 residue 146 ASN Chi-restraints excluded: chain 4 residue 151 SER Chi-restraints excluded: chain 4 residue 161 ILE Chi-restraints excluded: chain 4 residue 162 VAL Chi-restraints excluded: chain 4 residue 165 HIS Chi-restraints excluded: chain 5 residue 8 THR Chi-restraints excluded: chain 5 residue 48 SER Chi-restraints excluded: chain 5 residue 50 CYS Chi-restraints excluded: chain 5 residue 59 ILE Chi-restraints excluded: chain 5 residue 61 SER Chi-restraints excluded: chain 5 residue 63 GLN Chi-restraints excluded: chain 5 residue 68 SER Chi-restraints excluded: chain 5 residue 80 THR Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 127 ILE Chi-restraints excluded: chain 5 residue 158 THR Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 244 THR Chi-restraints excluded: chain A residue 256 VAL Chi-restraints excluded: chain A residue 284 THR Chi-restraints excluded: chain A residue 314 VAL Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 346 VAL Chi-restraints excluded: chain A residue 353 MET Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 366 VAL Chi-restraints excluded: chain A residue 387 GLU Chi-restraints excluded: chain A residue 416 VAL Chi-restraints excluded: chain A residue 417 SER Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 479 ILE Chi-restraints excluded: chain A residue 495 SER Chi-restraints excluded: chain A residue 502 ASN Chi-restraints excluded: chain A residue 519 ILE Chi-restraints excluded: chain A residue 520 ILE Chi-restraints excluded: chain A residue 525 ILE Chi-restraints excluded: chain A residue 527 ASN Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain A residue 547 SER Chi-restraints excluded: chain A residue 563 VAL Chi-restraints excluded: chain A residue 581 LEU Chi-restraints excluded: chain A residue 607 VAL Chi-restraints excluded: chain A residue 610 ASP Chi-restraints excluded: chain A residue 631 ILE Chi-restraints excluded: chain A residue 632 LEU Chi-restraints excluded: chain A residue 638 LEU Chi-restraints excluded: chain A residue 651 THR Chi-restraints excluded: chain A residue 691 ILE Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 732 LEU Chi-restraints excluded: chain A residue 738 VAL Chi-restraints excluded: chain A residue 759 ASN Chi-restraints excluded: chain A residue 770 GLU Chi-restraints excluded: chain A residue 809 MET Chi-restraints excluded: chain A residue 821 VAL Chi-restraints excluded: chain A residue 825 MET Chi-restraints excluded: chain A residue 836 VAL Chi-restraints excluded: chain A residue 838 LEU Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 875 LEU Chi-restraints excluded: chain A residue 888 SER Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 897 THR Chi-restraints excluded: chain A residue 911 ASP Chi-restraints excluded: chain A residue 923 ILE Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 938 ILE Chi-restraints excluded: chain A residue 941 THR Chi-restraints excluded: chain A residue 1030 VAL Chi-restraints excluded: chain A residue 1044 ASP Chi-restraints excluded: chain A residue 1064 ASP Chi-restraints excluded: chain A residue 1119 THR Chi-restraints excluded: chain A residue 1184 ILE Chi-restraints excluded: chain A residue 1190 ILE Chi-restraints excluded: chain A residue 1203 GLU Chi-restraints excluded: chain A residue 1216 SER Chi-restraints excluded: chain A residue 1239 ASP Chi-restraints excluded: chain A residue 1243 THR Chi-restraints excluded: chain A residue 1245 ILE Chi-restraints excluded: chain A residue 1256 VAL Chi-restraints excluded: chain A residue 1264 THR Chi-restraints excluded: chain B residue 244 THR Chi-restraints excluded: chain B residue 269 VAL Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 281 LEU Chi-restraints excluded: chain B residue 304 ILE Chi-restraints excluded: chain B residue 306 VAL Chi-restraints excluded: chain B residue 314 VAL Chi-restraints excluded: chain B residue 324 MET Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 370 LEU Chi-restraints excluded: chain B residue 383 THR Chi-restraints excluded: chain B residue 409 THR Chi-restraints excluded: chain B residue 454 SER Chi-restraints excluded: chain B residue 488 GLN Chi-restraints excluded: chain B residue 492 THR Chi-restraints excluded: chain B residue 495 SER Chi-restraints excluded: chain B residue 501 VAL Chi-restraints excluded: chain B residue 523 MET Chi-restraints excluded: chain B residue 547 SER Chi-restraints excluded: chain B residue 554 THR Chi-restraints excluded: chain B residue 559 THR Chi-restraints excluded: chain B residue 562 THR Chi-restraints excluded: chain B residue 595 LEU Chi-restraints excluded: chain B residue 608 ILE Chi-restraints excluded: chain B residue 612 SER Chi-restraints excluded: chain B residue 616 ASP Chi-restraints excluded: chain B residue 622 SER Chi-restraints excluded: chain B residue 624 GLU Chi-restraints excluded: chain B residue 626 LEU Chi-restraints excluded: chain B residue 651 THR Chi-restraints excluded: chain B residue 691 ILE Chi-restraints excluded: chain B residue 715 ASN Chi-restraints excluded: chain B residue 738 VAL Chi-restraints excluded: chain B residue 759 ASN Chi-restraints excluded: chain B residue 825 MET Chi-restraints excluded: chain B residue 841 ASP Chi-restraints excluded: chain B residue 845 THR Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 869 THR Chi-restraints excluded: chain B residue 878 ASP Chi-restraints excluded: chain B residue 886 LEU Chi-restraints excluded: chain B residue 923 ILE Chi-restraints excluded: chain B residue 938 ILE Chi-restraints excluded: chain B residue 975 THR Chi-restraints excluded: chain B residue 1040 ILE Chi-restraints excluded: chain B residue 1059 LEU Chi-restraints excluded: chain B residue 1080 ASP Chi-restraints excluded: chain B residue 1087 MET Chi-restraints excluded: chain B residue 1109 ILE Chi-restraints excluded: chain B residue 1170 ILE Chi-restraints excluded: chain B residue 1171 THR Chi-restraints excluded: chain B residue 1203 GLU Chi-restraints excluded: chain B residue 1247 LEU Chi-restraints excluded: chain B residue 1264 THR Chi-restraints excluded: chain C residue 219 HIS Chi-restraints excluded: chain C residue 225 SER Chi-restraints excluded: chain C residue 233 VAL Chi-restraints excluded: chain C residue 247 LEU Chi-restraints excluded: chain C residue 251 ASP Chi-restraints excluded: chain C residue 288 SER Chi-restraints excluded: chain C residue 306 VAL Chi-restraints excluded: chain C residue 312 SER Chi-restraints excluded: chain C residue 367 LEU Chi-restraints excluded: chain C residue 393 SER Chi-restraints excluded: chain C residue 409 THR Chi-restraints excluded: chain C residue 428 ARG Chi-restraints excluded: chain C residue 431 VAL Chi-restraints excluded: chain C residue 501 VAL Chi-restraints excluded: chain C residue 523 MET Chi-restraints excluded: chain C residue 525 ILE Chi-restraints excluded: chain C residue 538 ASP Chi-restraints excluded: chain C residue 542 LEU Chi-restraints excluded: chain C residue 575 SER Chi-restraints excluded: chain C residue 604 VAL Chi-restraints excluded: chain C residue 610 ASP Chi-restraints excluded: chain C residue 687 CYS Chi-restraints excluded: chain C residue 691 ILE Chi-restraints excluded: chain C residue 745 HIS Chi-restraints excluded: chain C residue 754 THR Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 786 THR Chi-restraints excluded: chain C residue 802 LEU Chi-restraints excluded: chain C residue 833 VAL Chi-restraints excluded: chain C residue 838 LEU Chi-restraints excluded: chain C residue 841 ASP Chi-restraints excluded: chain C residue 845 THR Chi-restraints excluded: chain C residue 847 VAL Chi-restraints excluded: chain C residue 858 THR Chi-restraints excluded: chain C residue 864 LEU Chi-restraints excluded: chain C residue 869 THR Chi-restraints excluded: chain C residue 908 MET Chi-restraints excluded: chain C residue 922 VAL Chi-restraints excluded: chain C residue 923 ILE Chi-restraints excluded: chain C residue 934 LEU Chi-restraints excluded: chain C residue 938 ILE Chi-restraints excluded: chain C residue 980 SER Chi-restraints excluded: chain C residue 984 LEU Chi-restraints excluded: chain C residue 987 LEU Chi-restraints excluded: chain C residue 988 LEU Chi-restraints excluded: chain C residue 1000 GLN Chi-restraints excluded: chain C residue 1019 VAL Chi-restraints excluded: chain C residue 1065 LEU Chi-restraints excluded: chain C residue 1087 MET Chi-restraints excluded: chain C residue 1110 PHE Chi-restraints excluded: chain C residue 1135 LEU Chi-restraints excluded: chain C residue 1170 ILE Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1185 SER Chi-restraints excluded: chain C residue 1189 ASP Chi-restraints excluded: chain C residue 1211 CYS Chi-restraints excluded: chain C residue 1236 THR Chi-restraints excluded: chain C residue 1239 ASP Chi-restraints excluded: chain C residue 1243 THR Chi-restraints excluded: chain C residue 1255 ASN Chi-restraints excluded: chain C residue 1256 VAL Chi-restraints excluded: chain C residue 1257 VAL Chi-restraints excluded: chain C residue 1264 THR Chi-restraints excluded: chain D residue 232 ILE Chi-restraints excluded: chain D residue 251 ASP Chi-restraints excluded: chain D residue 252 THR Chi-restraints excluded: chain D residue 264 THR Chi-restraints excluded: chain D residue 293 GLN Chi-restraints excluded: chain D residue 359 LEU Chi-restraints excluded: chain D residue 446 GLU Chi-restraints excluded: chain D residue 460 SER Chi-restraints excluded: chain D residue 479 ILE Chi-restraints excluded: chain D residue 483 LEU Chi-restraints excluded: chain D residue 492 THR Chi-restraints excluded: chain D residue 495 SER Chi-restraints excluded: chain D residue 502 ASN Chi-restraints excluded: chain D residue 522 VAL Chi-restraints excluded: chain D residue 531 VAL Chi-restraints excluded: chain D residue 532 ILE Chi-restraints excluded: chain D residue 540 SER Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 564 SER Chi-restraints excluded: chain D residue 572 SER Chi-restraints excluded: chain D residue 577 ILE Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 619 SER Chi-restraints excluded: chain D residue 620 VAL Chi-restraints excluded: chain D residue 638 LEU Chi-restraints excluded: chain D residue 650 MET Chi-restraints excluded: chain D residue 697 ILE Chi-restraints excluded: chain D residue 745 HIS Chi-restraints excluded: chain D residue 749 ASN Chi-restraints excluded: chain D residue 751 THR Chi-restraints excluded: chain D residue 776 VAL Chi-restraints excluded: chain D residue 787 GLN Chi-restraints excluded: chain D residue 793 MET Chi-restraints excluded: chain D residue 865 SER Chi-restraints excluded: chain D residue 868 ASN Chi-restraints excluded: chain D residue 869 THR Chi-restraints excluded: chain D residue 873 VAL Chi-restraints excluded: chain D residue 914 VAL Chi-restraints excluded: chain D residue 922 VAL Chi-restraints excluded: chain D residue 923 ILE Chi-restraints excluded: chain D residue 924 THR Chi-restraints excluded: chain D residue 947 ARG Chi-restraints excluded: chain D residue 971 THR Chi-restraints excluded: chain D residue 984 LEU Chi-restraints excluded: chain D residue 999 ILE Chi-restraints excluded: chain D residue 1011 VAL Chi-restraints excluded: chain D residue 1040 ILE Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1065 LEU Chi-restraints excluded: chain D residue 1105 GLU Chi-restraints excluded: chain D residue 1127 ASP Chi-restraints excluded: chain D residue 1174 SER Chi-restraints excluded: chain D residue 1177 SER Chi-restraints excluded: chain D residue 1184 ILE Chi-restraints excluded: chain D residue 1189 ASP Chi-restraints excluded: chain D residue 1206 ASP Chi-restraints excluded: chain D residue 1229 VAL Chi-restraints excluded: chain D residue 1235 LEU Chi-restraints excluded: chain D residue 1236 THR Chi-restraints excluded: chain D residue 1268 THR Chi-restraints excluded: chain E residue 220 ILE Chi-restraints excluded: chain E residue 247 LEU Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 262 LEU Chi-restraints excluded: chain E residue 314 VAL Chi-restraints excluded: chain E residue 315 ASP Chi-restraints excluded: chain E residue 333 HIS Chi-restraints excluded: chain E residue 376 THR Chi-restraints excluded: chain E residue 409 THR Chi-restraints excluded: chain E residue 427 VAL Chi-restraints excluded: chain E residue 445 SER Chi-restraints excluded: chain E residue 450 VAL Chi-restraints excluded: chain E residue 479 ILE Chi-restraints excluded: chain E residue 483 LEU Chi-restraints excluded: chain E residue 486 CYS Chi-restraints excluded: chain E residue 493 VAL Chi-restraints excluded: chain E residue 494 THR Chi-restraints excluded: chain E residue 505 MET Chi-restraints excluded: chain E residue 525 ILE Chi-restraints excluded: chain E residue 543 LEU Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 586 SER Chi-restraints excluded: chain E residue 595 LEU Chi-restraints excluded: chain E residue 605 THR Chi-restraints excluded: chain E residue 607 VAL Chi-restraints excluded: chain E residue 636 LEU Chi-restraints excluded: chain E residue 650 MET Chi-restraints excluded: chain E residue 661 THR Chi-restraints excluded: chain E residue 679 SER Chi-restraints excluded: chain E residue 680 THR Chi-restraints excluded: chain E residue 709 ILE Chi-restraints excluded: chain E residue 738 VAL Chi-restraints excluded: chain E residue 745 HIS Chi-restraints excluded: chain E residue 760 GLU Chi-restraints excluded: chain E residue 777 ASP Chi-restraints excluded: chain E residue 792 SER Chi-restraints excluded: chain E residue 817 VAL Chi-restraints excluded: chain E residue 822 ILE Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 869 THR Chi-restraints excluded: chain E residue 870 THR Chi-restraints excluded: chain E residue 873 VAL Chi-restraints excluded: chain E residue 922 VAL Chi-restraints excluded: chain E residue 975 THR Chi-restraints excluded: chain E residue 980 SER Chi-restraints excluded: chain E residue 1064 ASP Chi-restraints excluded: chain E residue 1065 LEU Chi-restraints excluded: chain E residue 1068 ASP Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1105 GLU Chi-restraints excluded: chain E residue 1175 ILE Chi-restraints excluded: chain E residue 1186 SER Chi-restraints excluded: chain E residue 1189 ASP Chi-restraints excluded: chain E residue 1192 SER Chi-restraints excluded: chain E residue 1203 GLU Chi-restraints excluded: chain E residue 1206 ASP Chi-restraints excluded: chain E residue 1229 VAL Chi-restraints excluded: chain E residue 1236 THR Chi-restraints excluded: chain E residue 1247 LEU Chi-restraints excluded: chain E residue 1256 VAL Chi-restraints excluded: chain H residue 125 SER Chi-restraints excluded: chain H residue 220 VAL Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 223 HIS Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 249 ILE Chi-restraints excluded: chain H residue 304 LEU Chi-restraints excluded: chain H residue 336 SER Chi-restraints excluded: chain H residue 356 ASP Chi-restraints excluded: chain H residue 403 ASP Chi-restraints excluded: chain H residue 408 ASP Chi-restraints excluded: chain H residue 420 LEU Chi-restraints excluded: chain H residue 525 ASP Chi-restraints excluded: chain H residue 561 ASP Chi-restraints excluded: chain H residue 586 ASP Chi-restraints excluded: chain H residue 688 SER Chi-restraints excluded: chain H residue 698 ASP Chi-restraints excluded: chain H residue 791 ASN Chi-restraints excluded: chain H residue 809 MET Chi-restraints excluded: chain H residue 816 SER Chi-restraints excluded: chain H residue 825 VAL Chi-restraints excluded: chain H residue 836 ILE Chi-restraints excluded: chain H residue 866 THR Chi-restraints excluded: chain H residue 889 MET Chi-restraints excluded: chain H residue 1088 SER Chi-restraints excluded: chain H residue 1104 LEU Chi-restraints excluded: chain H residue 1263 VAL Chi-restraints excluded: chain H residue 1285 THR Chi-restraints excluded: chain I residue 29 ASP Chi-restraints excluded: chain I residue 84 GLN Chi-restraints excluded: chain I residue 133 LEU Chi-restraints excluded: chain I residue 197 LYS Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 223 HIS Chi-restraints excluded: chain I residue 237 THR Chi-restraints excluded: chain I residue 238 LEU Chi-restraints excluded: chain I residue 285 LEU Chi-restraints excluded: chain I residue 365 THR Chi-restraints excluded: chain I residue 373 ASN Chi-restraints excluded: chain I residue 403 ASP Chi-restraints excluded: chain I residue 431 ILE Chi-restraints excluded: chain I residue 440 ASP Chi-restraints excluded: chain I residue 525 ASP Chi-restraints excluded: chain I residue 535 GLN Chi-restraints excluded: chain I residue 586 ASP Chi-restraints excluded: chain I residue 596 GLU Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 650 GLU Chi-restraints excluded: chain I residue 654 VAL Chi-restraints excluded: chain I residue 658 VAL Chi-restraints excluded: chain I residue 670 VAL Chi-restraints excluded: chain I residue 697 VAL Chi-restraints excluded: chain I residue 717 SER Chi-restraints excluded: chain I residue 720 THR Chi-restraints excluded: chain I residue 755 THR Chi-restraints excluded: chain I residue 815 VAL Chi-restraints excluded: chain I residue 830 THR Chi-restraints excluded: chain I residue 837 LEU Chi-restraints excluded: chain I residue 860 CYS Chi-restraints excluded: chain I residue 946 ASN Chi-restraints excluded: chain I residue 963 MET Chi-restraints excluded: chain I residue 995 LEU Chi-restraints excluded: chain I residue 1000 THR Chi-restraints excluded: chain I residue 1042 LEU Chi-restraints excluded: chain I residue 1051 ASP Chi-restraints excluded: chain I residue 1100 THR Chi-restraints excluded: chain I residue 1135 ASP Chi-restraints excluded: chain I residue 1157 VAL Chi-restraints excluded: chain I residue 1178 THR Chi-restraints excluded: chain I residue 1180 THR Chi-restraints excluded: chain J residue 24 HIS Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 83 GLU Chi-restraints excluded: chain J residue 98 LEU Chi-restraints excluded: chain J residue 100 ILE Chi-restraints excluded: chain J residue 109 ASP Chi-restraints excluded: chain J residue 143 ILE Chi-restraints excluded: chain J residue 173 LEU Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 235 LEU Chi-restraints excluded: chain J residue 292 VAL Chi-restraints excluded: chain J residue 304 LEU Chi-restraints excluded: chain J residue 334 VAL Chi-restraints excluded: chain J residue 342 THR Chi-restraints excluded: chain J residue 356 ASP Chi-restraints excluded: chain J residue 370 VAL Chi-restraints excluded: chain J residue 389 ASP Chi-restraints excluded: chain J residue 447 VAL Chi-restraints excluded: chain J residue 553 ASP Chi-restraints excluded: chain J residue 579 ASP Chi-restraints excluded: chain J residue 645 VAL Chi-restraints excluded: chain J residue 648 ASN Chi-restraints excluded: chain J residue 708 ILE Chi-restraints excluded: chain J residue 728 SER Chi-restraints excluded: chain J residue 751 VAL Chi-restraints excluded: chain J residue 755 THR Chi-restraints excluded: chain J residue 772 LEU Chi-restraints excluded: chain J residue 775 ILE Chi-restraints excluded: chain J residue 782 VAL Chi-restraints excluded: chain J residue 816 SER Chi-restraints excluded: chain J residue 823 ASP Chi-restraints excluded: chain J residue 837 LEU Chi-restraints excluded: chain J residue 879 THR Chi-restraints excluded: chain J residue 881 VAL Chi-restraints excluded: chain J residue 914 LEU Chi-restraints excluded: chain J residue 921 VAL Chi-restraints excluded: chain J residue 927 ASN Chi-restraints excluded: chain J residue 942 ILE Chi-restraints excluded: chain J residue 980 THR Chi-restraints excluded: chain J residue 1240 VAL Chi-restraints excluded: chain J residue 1260 ASP Chi-restraints excluded: chain K residue 22 THR Chi-restraints excluded: chain K residue 27 LEU Chi-restraints excluded: chain K residue 34 LEU Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 107 ASN Chi-restraints excluded: chain K residue 125 SER Chi-restraints excluded: chain K residue 136 LEU Chi-restraints excluded: chain K residue 146 LEU Chi-restraints excluded: chain K residue 215 ASP Chi-restraints excluded: chain K residue 223 HIS Chi-restraints excluded: chain K residue 238 LEU Chi-restraints excluded: chain K residue 239 THR Chi-restraints excluded: chain K residue 277 THR Chi-restraints excluded: chain K residue 314 LEU Chi-restraints excluded: chain K residue 336 SER Chi-restraints excluded: chain K residue 342 THR Chi-restraints excluded: chain K residue 357 SER Chi-restraints excluded: chain K residue 389 ASP Chi-restraints excluded: chain K residue 403 ASP Chi-restraints excluded: chain K residue 425 ASP Chi-restraints excluded: chain K residue 436 SER Chi-restraints excluded: chain K residue 440 ASP Chi-restraints excluded: chain K residue 482 SER Chi-restraints excluded: chain K residue 512 VAL Chi-restraints excluded: chain K residue 518 SER Chi-restraints excluded: chain K residue 590 ILE Chi-restraints excluded: chain K residue 597 SER Chi-restraints excluded: chain K residue 601 SER Chi-restraints excluded: chain K residue 641 ILE Chi-restraints excluded: chain K residue 751 VAL Chi-restraints excluded: chain K residue 752 LEU Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain K residue 825 VAL Chi-restraints excluded: chain K residue 860 CYS Chi-restraints excluded: chain K residue 887 THR Chi-restraints excluded: chain K residue 901 MET Chi-restraints excluded: chain K residue 904 ASP Chi-restraints excluded: chain K residue 963 MET Chi-restraints excluded: chain K residue 982 VAL Chi-restraints excluded: chain K residue 989 ARG Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain K residue 1028 MET Chi-restraints excluded: chain K residue 1055 CYS Chi-restraints excluded: chain K residue 1083 ASN Chi-restraints excluded: chain K residue 1121 SER Chi-restraints excluded: chain K residue 1182 VAL Chi-restraints excluded: chain K residue 1206 VAL Chi-restraints excluded: chain K residue 1230 LEU Chi-restraints excluded: chain L residue 9 LEU Chi-restraints excluded: chain L residue 23 ARG Chi-restraints excluded: chain L residue 47 ARG Chi-restraints excluded: chain L residue 141 THR Chi-restraints excluded: chain L residue 220 VAL Chi-restraints excluded: chain L residue 223 HIS Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 305 SER Chi-restraints excluded: chain L residue 327 LEU Chi-restraints excluded: chain L residue 379 MET Chi-restraints excluded: chain L residue 384 LEU Chi-restraints excluded: chain L residue 415 SER Chi-restraints excluded: chain L residue 506 LEU Chi-restraints excluded: chain L residue 507 ARG Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 582 VAL Chi-restraints excluded: chain L residue 594 LEU Chi-restraints excluded: chain L residue 631 ILE Chi-restraints excluded: chain L residue 635 VAL Chi-restraints excluded: chain L residue 645 VAL Chi-restraints excluded: chain L residue 710 SER Chi-restraints excluded: chain L residue 711 ILE Chi-restraints excluded: chain L residue 730 LEU Chi-restraints excluded: chain L residue 798 ILE Chi-restraints excluded: chain L residue 854 THR Chi-restraints excluded: chain L residue 858 ASN Chi-restraints excluded: chain L residue 879 THR Chi-restraints excluded: chain L residue 881 VAL Chi-restraints excluded: chain L residue 887 THR Chi-restraints excluded: chain L residue 901 MET Chi-restraints excluded: chain L residue 923 LEU Chi-restraints excluded: chain L residue 963 MET Chi-restraints excluded: chain L residue 982 VAL Chi-restraints excluded: chain L residue 993 LEU Chi-restraints excluded: chain L residue 998 SER Chi-restraints excluded: chain L residue 1058 ASN Chi-restraints excluded: chain L residue 1059 SER Chi-restraints excluded: chain L residue 1180 THR Chi-restraints excluded: chain L residue 1221 THR Chi-restraints excluded: chain L residue 1235 MET Chi-restraints excluded: chain R residue 46 LEU Chi-restraints excluded: chain R residue 62 THR Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 85 THR Chi-restraints excluded: chain R residue 90 ASP Chi-restraints excluded: chain R residue 100 VAL Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 103 LEU Chi-restraints excluded: chain R residue 109 LEU Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 141 GLU Chi-restraints excluded: chain R residue 166 SER Chi-restraints excluded: chain R residue 181 LEU Chi-restraints excluded: chain R residue 197 ILE Chi-restraints excluded: chain R residue 208 LEU Chi-restraints excluded: chain R residue 217 LEU Chi-restraints excluded: chain R residue 218 MET Chi-restraints excluded: chain R residue 229 LEU Chi-restraints excluded: chain R residue 248 SER Chi-restraints excluded: chain R residue 256 ILE Chi-restraints excluded: chain R residue 263 SER Chi-restraints excluded: chain R residue 316 LEU Chi-restraints excluded: chain R residue 345 SER Chi-restraints excluded: chain R residue 382 THR Chi-restraints excluded: chain R residue 397 VAL Chi-restraints excluded: chain R residue 399 ILE Chi-restraints excluded: chain R residue 405 THR Chi-restraints excluded: chain R residue 431 LEU Chi-restraints excluded: chain R residue 446 LEU Chi-restraints excluded: chain R residue 454 GLN Chi-restraints excluded: chain R residue 485 VAL Chi-restraints excluded: chain R residue 512 ASP Chi-restraints excluded: chain R residue 514 SER Chi-restraints excluded: chain R residue 535 GLN Chi-restraints excluded: chain R residue 564 ILE Chi-restraints excluded: chain R residue 565 GLU Chi-restraints excluded: chain R residue 635 VAL Chi-restraints excluded: chain R residue 663 VAL Chi-restraints excluded: chain R residue 713 ASP Chi-restraints excluded: chain R residue 715 ASP Chi-restraints excluded: chain R residue 719 LEU Chi-restraints excluded: chain R residue 724 THR Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 761 SER Chi-restraints excluded: chain R residue 871 VAL Chi-restraints excluded: chain R residue 887 ILE Chi-restraints excluded: chain R residue 889 SER Chi-restraints excluded: chain R residue 894 THR Chi-restraints excluded: chain R residue 915 VAL Chi-restraints excluded: chain R residue 942 LEU Chi-restraints excluded: chain R residue 1003 ILE Chi-restraints excluded: chain R residue 1018 GLN Chi-restraints excluded: chain R residue 1057 LEU Chi-restraints excluded: chain R residue 1084 LEU Chi-restraints excluded: chain R residue 1116 VAL Chi-restraints excluded: chain R residue 1158 LEU Chi-restraints excluded: chain R residue 1165 GLN Chi-restraints excluded: chain R residue 1183 THR Chi-restraints excluded: chain R residue 1203 ASP Chi-restraints excluded: chain R residue 1238 VAL Chi-restraints excluded: chain U residue 27 ASP Chi-restraints excluded: chain U residue 58 ASP Chi-restraints excluded: chain U residue 63 LEU Chi-restraints excluded: chain U residue 99 ASP Chi-restraints excluded: chain U residue 106 LEU Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 143 THR Chi-restraints excluded: chain U residue 218 MET Chi-restraints excluded: chain U residue 223 ILE Chi-restraints excluded: chain U residue 231 ILE Chi-restraints excluded: chain U residue 240 SER Chi-restraints excluded: chain U residue 257 MET Chi-restraints excluded: chain U residue 299 ASN Chi-restraints excluded: chain U residue 304 VAL Chi-restraints excluded: chain U residue 305 VAL Chi-restraints excluded: chain U residue 327 ILE Chi-restraints excluded: chain U residue 368 CYS Chi-restraints excluded: chain U residue 401 ASP Chi-restraints excluded: chain U residue 404 ASP Chi-restraints excluded: chain U residue 405 PHE Chi-restraints excluded: chain U residue 420 SER Chi-restraints excluded: chain U residue 428 SER Chi-restraints excluded: chain U residue 434 VAL Chi-restraints excluded: chain U residue 461 MET Chi-restraints excluded: chain U residue 488 HIS Chi-restraints excluded: chain U residue 582 SER Chi-restraints excluded: chain U residue 605 LEU Chi-restraints excluded: chain U residue 617 GLU Chi-restraints excluded: chain U residue 618 ILE Chi-restraints excluded: chain U residue 627 LEU Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 688 LYS Chi-restraints excluded: chain U residue 700 PHE Chi-restraints excluded: chain U residue 704 THR Chi-restraints excluded: chain U residue 729 LEU Chi-restraints excluded: chain a residue 252 THR Chi-restraints excluded: chain a residue 256 VAL Chi-restraints excluded: chain a residue 269 VAL Chi-restraints excluded: chain a residue 280 VAL Chi-restraints excluded: chain a residue 294 SER Chi-restraints excluded: chain a residue 305 VAL Chi-restraints excluded: chain a residue 308 THR Chi-restraints excluded: chain a residue 314 VAL Chi-restraints excluded: chain a residue 366 VAL Chi-restraints excluded: chain a residue 376 THR Chi-restraints excluded: chain a residue 393 SER Chi-restraints excluded: chain a residue 416 VAL Chi-restraints excluded: chain a residue 444 MET Chi-restraints excluded: chain a residue 446 GLU Chi-restraints excluded: chain a residue 450 VAL Chi-restraints excluded: chain a residue 460 SER Chi-restraints excluded: chain a residue 491 VAL Chi-restraints excluded: chain a residue 493 VAL Chi-restraints excluded: chain a residue 500 SER Chi-restraints excluded: chain a residue 522 VAL Chi-restraints excluded: chain a residue 523 MET Chi-restraints excluded: chain a residue 547 SER Chi-restraints excluded: chain a residue 554 THR Chi-restraints excluded: chain a residue 556 ILE Chi-restraints excluded: chain a residue 559 THR Chi-restraints excluded: chain a residue 578 LEU Chi-restraints excluded: chain a residue 604 VAL Chi-restraints excluded: chain a residue 622 SER Chi-restraints excluded: chain a residue 638 LEU Chi-restraints excluded: chain a residue 687 CYS Chi-restraints excluded: chain a residue 719 ILE Chi-restraints excluded: chain a residue 721 TYR Chi-restraints excluded: chain a residue 755 LEU Chi-restraints excluded: chain a residue 802 LEU Chi-restraints excluded: chain a residue 845 THR Chi-restraints excluded: chain a residue 858 THR Chi-restraints excluded: chain a residue 878 ASP Chi-restraints excluded: chain a residue 888 SER Chi-restraints excluded: chain a residue 922 VAL Chi-restraints excluded: chain a residue 928 VAL Chi-restraints excluded: chain a residue 935 VAL Chi-restraints excluded: chain a residue 945 VAL Chi-restraints excluded: chain a residue 950 ASP Chi-restraints excluded: chain a residue 982 MET Chi-restraints excluded: chain a residue 983 LEU Chi-restraints excluded: chain a residue 1002 GLN Chi-restraints excluded: chain a residue 1057 SER Chi-restraints excluded: chain a residue 1066 VAL Chi-restraints excluded: chain a residue 1170 ILE Chi-restraints excluded: chain a residue 1171 THR Chi-restraints excluded: chain a residue 1181 MET Chi-restraints excluded: chain a residue 1182 VAL Chi-restraints excluded: chain a residue 1185 SER Chi-restraints excluded: chain a residue 1189 ASP Chi-restraints excluded: chain a residue 1199 ILE Chi-restraints excluded: chain a residue 1229 VAL Chi-restraints excluded: chain a residue 1234 ILE Chi-restraints excluded: chain a residue 1253 LEU Chi-restraints excluded: chain a residue 1260 TYR Chi-restraints excluded: chain a residue 1268 THR Chi-restraints excluded: chain a residue 1274 VAL Chi-restraints excluded: chain b residue 219 HIS Chi-restraints excluded: chain b residue 269 VAL Chi-restraints excluded: chain b residue 276 VAL Chi-restraints excluded: chain b residue 305 VAL Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 336 LYS Chi-restraints excluded: chain b residue 338 LEU Chi-restraints excluded: chain b residue 346 VAL Chi-restraints excluded: chain b residue 361 MET Chi-restraints excluded: chain b residue 366 VAL Chi-restraints excluded: chain b residue 393 SER Chi-restraints excluded: chain b residue 416 VAL Chi-restraints excluded: chain b residue 423 VAL Chi-restraints excluded: chain b residue 425 SER Chi-restraints excluded: chain b residue 444 MET Chi-restraints excluded: chain b residue 454 SER Chi-restraints excluded: chain b residue 479 ILE Chi-restraints excluded: chain b residue 480 GLU Chi-restraints excluded: chain b residue 493 VAL Chi-restraints excluded: chain b residue 519 ILE Chi-restraints excluded: chain b residue 522 VAL Chi-restraints excluded: chain b residue 530 THR Chi-restraints excluded: chain b residue 551 ILE Chi-restraints excluded: chain b residue 604 VAL Chi-restraints excluded: chain b residue 610 ASP Chi-restraints excluded: chain b residue 612 SER Chi-restraints excluded: chain b residue 620 VAL Chi-restraints excluded: chain b residue 622 SER Chi-restraints excluded: chain b residue 623 LEU Chi-restraints excluded: chain b residue 641 ASP Chi-restraints excluded: chain b residue 661 THR Chi-restraints excluded: chain b residue 670 THR Chi-restraints excluded: chain b residue 680 THR Chi-restraints excluded: chain b residue 695 SER Chi-restraints excluded: chain b residue 723 THR Chi-restraints excluded: chain b residue 726 VAL Chi-restraints excluded: chain b residue 738 VAL Chi-restraints excluded: chain b residue 754 THR Chi-restraints excluded: chain b residue 802 LEU Chi-restraints excluded: chain b residue 818 GLU Chi-restraints excluded: chain b residue 833 VAL Chi-restraints excluded: chain b residue 850 THR Chi-restraints excluded: chain b residue 864 LEU Chi-restraints excluded: chain b residue 866 THR Chi-restraints excluded: chain b residue 878 ASP Chi-restraints excluded: chain b residue 922 VAL Chi-restraints excluded: chain b residue 945 VAL Chi-restraints excluded: chain b residue 946 ASP Chi-restraints excluded: chain b residue 1064 ASP Chi-restraints excluded: chain b residue 1065 LEU Chi-restraints excluded: chain b residue 1080 ASP Chi-restraints excluded: chain b residue 1084 SER Chi-restraints excluded: chain b residue 1093 MET Chi-restraints excluded: chain b residue 1127 ASP Chi-restraints excluded: chain b residue 1184 ILE Chi-restraints excluded: chain b residue 1212 THR Chi-restraints excluded: chain b residue 1243 THR Chi-restraints excluded: chain b residue 1264 THR Chi-restraints excluded: chain b residue 1274 VAL Chi-restraints excluded: chain c residue 236 SER Chi-restraints excluded: chain c residue 251 ASP Chi-restraints excluded: chain c residue 252 THR Chi-restraints excluded: chain c residue 262 LEU Chi-restraints excluded: chain c residue 275 GLN Chi-restraints excluded: chain c residue 298 GLU Chi-restraints excluded: chain c residue 322 VAL Chi-restraints excluded: chain c residue 333 HIS Chi-restraints excluded: chain c residue 336 LYS Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 346 VAL Chi-restraints excluded: chain c residue 366 VAL Chi-restraints excluded: chain c residue 376 THR Chi-restraints excluded: chain c residue 425 SER Chi-restraints excluded: chain c residue 454 SER Chi-restraints excluded: chain c residue 457 LEU Chi-restraints excluded: chain c residue 492 THR Chi-restraints excluded: chain c residue 493 VAL Chi-restraints excluded: chain c residue 516 ILE Chi-restraints excluded: chain c residue 520 ILE Chi-restraints excluded: chain c residue 536 LEU Chi-restraints excluded: chain c residue 543 LEU Chi-restraints excluded: chain c residue 547 SER Chi-restraints excluded: chain c residue 549 LEU Chi-restraints excluded: chain c residue 556 ILE Chi-restraints excluded: chain c residue 638 LEU Chi-restraints excluded: chain c residue 680 THR Chi-restraints excluded: chain c residue 725 ASN Chi-restraints excluded: chain c residue 731 ASN Chi-restraints excluded: chain c residue 738 VAL Chi-restraints excluded: chain c residue 751 THR Chi-restraints excluded: chain c residue 755 LEU Chi-restraints excluded: chain c residue 822 ILE Chi-restraints excluded: chain c residue 840 ARG Chi-restraints excluded: chain c residue 858 THR Chi-restraints excluded: chain c residue 859 GLN Chi-restraints excluded: chain c residue 863 SER Chi-restraints excluded: chain c residue 932 VAL Chi-restraints excluded: chain c residue 935 VAL Chi-restraints excluded: chain c residue 938 ILE Chi-restraints excluded: chain c residue 946 ASP Chi-restraints excluded: chain c residue 1008 THR Chi-restraints excluded: chain c residue 1019 VAL Chi-restraints excluded: chain c residue 1027 THR Chi-restraints excluded: chain c residue 1045 ILE Chi-restraints excluded: chain c residue 1050 VAL Chi-restraints excluded: chain c residue 1052 SER Chi-restraints excluded: chain c residue 1084 SER Chi-restraints excluded: chain c residue 1097 GLU Chi-restraints excluded: chain c residue 1118 ASN Chi-restraints excluded: chain c residue 1119 THR Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1185 SER Chi-restraints excluded: chain c residue 1187 ASP Chi-restraints excluded: chain c residue 1188 HIS Chi-restraints excluded: chain c residue 1200 ILE Chi-restraints excluded: chain c residue 1215 SER Chi-restraints excluded: chain c residue 1229 VAL Chi-restraints excluded: chain c residue 1239 ASP Chi-restraints excluded: chain c residue 1271 VAL Chi-restraints excluded: chain d residue 219 HIS Chi-restraints excluded: chain d residue 224 ILE Chi-restraints excluded: chain d residue 252 THR Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 276 VAL Chi-restraints excluded: chain d residue 302 SER Chi-restraints excluded: chain d residue 306 VAL Chi-restraints excluded: chain d residue 366 VAL Chi-restraints excluded: chain d residue 405 ILE Chi-restraints excluded: chain d residue 409 THR Chi-restraints excluded: chain d residue 417 SER Chi-restraints excluded: chain d residue 425 SER Chi-restraints excluded: chain d residue 441 ASN Chi-restraints excluded: chain d residue 460 SER Chi-restraints excluded: chain d residue 474 ILE Chi-restraints excluded: chain d residue 480 GLU Chi-restraints excluded: chain d residue 505 MET Chi-restraints excluded: chain d residue 522 VAL Chi-restraints excluded: chain d residue 541 VAL Chi-restraints excluded: chain d residue 547 SER Chi-restraints excluded: chain d residue 557 SER Chi-restraints excluded: chain d residue 571 LEU Chi-restraints excluded: chain d residue 604 VAL Chi-restraints excluded: chain d residue 607 VAL Chi-restraints excluded: chain d residue 616 ASP Chi-restraints excluded: chain d residue 624 GLU Chi-restraints excluded: chain d residue 638 LEU Chi-restraints excluded: chain d residue 690 ASN Chi-restraints excluded: chain d residue 697 ILE Chi-restraints excluded: chain d residue 723 THR Chi-restraints excluded: chain d residue 750 VAL Chi-restraints excluded: chain d residue 751 THR Chi-restraints excluded: chain d residue 754 THR Chi-restraints excluded: chain d residue 806 MET Chi-restraints excluded: chain d residue 850 THR Chi-restraints excluded: chain d residue 857 ILE Chi-restraints excluded: chain d residue 858 THR Chi-restraints excluded: chain d residue 859 GLN Chi-restraints excluded: chain d residue 863 SER Chi-restraints excluded: chain d residue 871 VAL Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 930 THR Chi-restraints excluded: chain d residue 938 ILE Chi-restraints excluded: chain d residue 950 ASP Chi-restraints excluded: chain d residue 969 VAL Chi-restraints excluded: chain d residue 975 THR Chi-restraints excluded: chain d residue 989 SER Chi-restraints excluded: chain d residue 1052 SER Chi-restraints excluded: chain d residue 1070 ASP Chi-restraints excluded: chain d residue 1105 GLU Chi-restraints excluded: chain d residue 1139 ILE Chi-restraints excluded: chain d residue 1141 MET Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1185 SER Chi-restraints excluded: chain d residue 1186 SER Chi-restraints excluded: chain d residue 1189 ASP Chi-restraints excluded: chain d residue 1191 SER Chi-restraints excluded: chain d residue 1209 LEU Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 272 VAL Chi-restraints excluded: chain e residue 276 VAL Chi-restraints excluded: chain e residue 287 THR Chi-restraints excluded: chain e residue 343 THR Chi-restraints excluded: chain e residue 346 VAL Chi-restraints excluded: chain e residue 353 MET Chi-restraints excluded: chain e residue 375 HIS Chi-restraints excluded: chain e residue 376 THR Chi-restraints excluded: chain e residue 417 SER Chi-restraints excluded: chain e residue 444 MET Chi-restraints excluded: chain e residue 480 GLU Chi-restraints excluded: chain e residue 531 VAL Chi-restraints excluded: chain e residue 557 SER Chi-restraints excluded: chain e residue 559 THR Chi-restraints excluded: chain e residue 585 ASN Chi-restraints excluded: chain e residue 607 VAL Chi-restraints excluded: chain e residue 619 SER Chi-restraints excluded: chain e residue 620 VAL Chi-restraints excluded: chain e residue 628 ASP Chi-restraints excluded: chain e residue 638 LEU Chi-restraints excluded: chain e residue 651 THR Chi-restraints excluded: chain e residue 668 ILE Chi-restraints excluded: chain e residue 670 THR Chi-restraints excluded: chain e residue 680 THR Chi-restraints excluded: chain e residue 750 VAL Chi-restraints excluded: chain e residue 752 THR Chi-restraints excluded: chain e residue 770 GLU Chi-restraints excluded: chain e residue 822 ILE Chi-restraints excluded: chain e residue 826 LEU Chi-restraints excluded: chain e residue 858 THR Chi-restraints excluded: chain e residue 886 LEU Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 928 VAL Chi-restraints excluded: chain e residue 933 THR Chi-restraints excluded: chain e residue 935 VAL Chi-restraints excluded: chain e residue 1008 THR Chi-restraints excluded: chain e residue 1024 VAL Chi-restraints excluded: chain e residue 1027 THR Chi-restraints excluded: chain e residue 1033 HIS Chi-restraints excluded: chain e residue 1044 ASP Chi-restraints excluded: chain e residue 1045 ILE Chi-restraints excluded: chain e residue 1064 ASP Chi-restraints excluded: chain e residue 1070 ASP Chi-restraints excluded: chain e residue 1088 ASN Chi-restraints excluded: chain e residue 1141 MET Chi-restraints excluded: chain e residue 1161 ASN Chi-restraints excluded: chain e residue 1171 THR Chi-restraints excluded: chain e residue 1175 ILE Chi-restraints excluded: chain e residue 1181 MET Chi-restraints excluded: chain e residue 1189 ASP Chi-restraints excluded: chain e residue 1202 THR Chi-restraints excluded: chain e residue 1229 VAL Chi-restraints excluded: chain e residue 1247 LEU Chi-restraints excluded: chain e residue 1251 VAL Chi-restraints excluded: chain e residue 1255 ASN Chi-restraints excluded: chain e residue 1256 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1969 random chunks: chunk 1174 optimal weight: 5.9990 chunk 757 optimal weight: 7.9990 chunk 1133 optimal weight: 10.0000 chunk 571 optimal weight: 4.9990 chunk 372 optimal weight: 10.0000 chunk 367 optimal weight: 4.9990 chunk 1206 optimal weight: 6.9990 chunk 1292 optimal weight: 6.9990 chunk 938 optimal weight: 9.9990 chunk 176 optimal weight: 1.9990 chunk 1491 optimal weight: 0.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 109 GLN ** 1 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 138 ASN 1 146 ASN 2 128 ASN 3 63 GLN 3 119 GLN ** 3 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 165 HIS A1233 ASN B 415 ASN B 558 ASN ** B 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 917 ASN ** B1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 704 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 774 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1000 GLN ** C1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 625 ASN ** D 671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 710 HIS D 929 GLN ** E 533 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1155 GLN H 492 HIS ** H 535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 747 HIS ** H 797 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 492 HIS ** I 572 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 791 ASN ** J1211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 347 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K1079 GLN ** L 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 404 GLN ** L 736 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 542 HIS ** R 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 536 ASN ** U 666 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 558 ASN ** a1205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 382 HIS ** b 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 813 GLN b1033 HIS ** b1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 184 HIS c1123 ASN ** d 199 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 690 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 787 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 917 ASN d1118 ASN ** e 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 731 ASN ** e1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8352 moved from start: 0.5162 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.082 160333 Z= 0.247 Angle : 0.638 16.750 219147 Z= 0.321 Chirality : 0.045 0.375 24832 Planarity : 0.005 0.090 28315 Dihedral : 5.765 171.446 21890 Min Nonbonded Distance : 2.053 Molprobity Statistics. All-atom Clashscore : 11.19 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.68 % Favored : 95.32 % Rotamer: Outliers : 5.15 % Allowed : 23.34 % Favored : 71.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.25 (0.06), residues: 19709 helix: 1.43 (0.07), residues: 6553 sheet: -0.58 (0.10), residues: 2585 loop : -1.10 (0.06), residues: 10571 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.001 TRP K1130 HIS 0.013 0.001 HIS H 747 PHE 0.040 0.001 PHE B 588 TYR 0.050 0.001 TYR J 31 ARG 0.019 0.001 ARG C 428 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4792 residues out of total 17307 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 891 poor density : 3901 time to evaluate : 11.952 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 2 74 LYS cc_start: 0.9201 (ttpt) cc_final: 0.8895 (ttpt) REVERT: 2 97 GLU cc_start: 0.8923 (tm-30) cc_final: 0.8387 (tm-30) REVERT: 2 101 GLU cc_start: 0.7566 (mt-10) cc_final: 0.7299 (mt-10) REVERT: 3 68 SER cc_start: 0.9201 (m) cc_final: 0.8870 (t) REVERT: 3 101 GLU cc_start: 0.8104 (mt-10) cc_final: 0.7750 (tt0) REVERT: 3 111 LYS cc_start: 0.8501 (tttp) cc_final: 0.8120 (ttmt) REVERT: 3 164 LYS cc_start: 0.9465 (OUTLIER) cc_final: 0.9080 (mtmm) REVERT: 4 54 LYS cc_start: 0.8835 (tptm) cc_final: 0.8555 (mmmm) REVERT: 4 111 LYS cc_start: 0.7421 (tptt) cc_final: 0.6964 (tptt) REVERT: 4 129 ASN cc_start: 0.9048 (p0) cc_final: 0.8468 (p0) REVERT: 4 164 LYS cc_start: 0.8771 (ttmm) cc_final: 0.8501 (mmmt) REVERT: 4 165 HIS cc_start: 0.7618 (OUTLIER) cc_final: 0.7204 (m-70) REVERT: 5 53 TYR cc_start: 0.8458 (t80) cc_final: 0.8242 (t80) REVERT: 5 109 GLN cc_start: 0.9048 (tp40) cc_final: 0.8715 (tp40) REVERT: 5 112 ASP cc_start: 0.8357 (m-30) cc_final: 0.8112 (m-30) REVERT: A 533 GLN cc_start: 0.8048 (tm-30) cc_final: 0.7615 (tm-30) REVERT: A 581 LEU cc_start: 0.9289 (OUTLIER) cc_final: 0.8980 (tp) REVERT: A 746 GLN cc_start: 0.7520 (mm-40) cc_final: 0.7179 (mm-40) REVERT: A 758 THR cc_start: 0.9532 (OUTLIER) cc_final: 0.9174 (p) REVERT: A 794 ARG cc_start: 0.8641 (mmm-85) cc_final: 0.8346 (mtt90) REVERT: A 806 MET cc_start: 0.8370 (mmm) cc_final: 0.8154 (mmm) REVERT: A 895 LEU cc_start: 0.8839 (OUTLIER) cc_final: 0.8506 (pt) REVERT: A 1014 GLU cc_start: 0.5247 (tp30) cc_final: 0.3799 (mm-30) REVERT: B 488 GLN cc_start: 0.8664 (OUTLIER) cc_final: 0.8109 (mt0) REVERT: B 554 THR cc_start: 0.8844 (p) cc_final: 0.8598 (t) REVERT: B 660 GLU cc_start: 0.7228 (mt-10) cc_final: 0.7021 (mt-10) REVERT: B 1109 ILE cc_start: 0.9525 (OUTLIER) cc_final: 0.9217 (mt) REVERT: C 222 GLU cc_start: 0.7988 (mp0) cc_final: 0.7672 (mp0) REVERT: C 342 GLU cc_start: 0.8135 (pp20) cc_final: 0.7775 (pp20) REVERT: C 401 LYS cc_start: 0.8589 (pttp) cc_final: 0.8326 (pttm) REVERT: C 428 ARG cc_start: 0.7425 (OUTLIER) cc_final: 0.6360 (mmm160) REVERT: C 429 ASN cc_start: 0.8761 (t0) cc_final: 0.8433 (t0) REVERT: C 438 GLN cc_start: 0.8487 (tp40) cc_final: 0.8119 (tp40) REVERT: C 518 GLN cc_start: 0.8949 (tp40) cc_final: 0.8605 (mm-40) REVERT: C 660 GLU cc_start: 0.8022 (OUTLIER) cc_final: 0.7449 (pt0) REVERT: C 846 MET cc_start: 0.8067 (tmm) cc_final: 0.7848 (tmm) REVERT: C 909 TYR cc_start: 0.6878 (m-80) cc_final: 0.6661 (m-80) REVERT: C 988 LEU cc_start: 0.9255 (OUTLIER) cc_final: 0.8906 (mm) REVERT: C 1000 GLN cc_start: 0.8084 (OUTLIER) cc_final: 0.7832 (pt0) REVERT: C 1009 PHE cc_start: 0.8267 (m-10) cc_final: 0.7873 (m-80) REVERT: C 1110 PHE cc_start: 0.8852 (OUTLIER) cc_final: 0.8380 (m-10) REVERT: C 1147 MET cc_start: 0.8658 (tmm) cc_final: 0.8338 (tmm) REVERT: C 1169 GLU cc_start: 0.8468 (mt-10) cc_final: 0.8179 (mt-10) REVERT: C 1203 GLU cc_start: 0.8025 (pm20) cc_final: 0.7727 (pm20) REVERT: C 1213 ASN cc_start: 0.8690 (m-40) cc_final: 0.8209 (m110) REVERT: D 757 PHE cc_start: 0.8634 (m-80) cc_final: 0.8406 (m-10) REVERT: D 787 GLN cc_start: 0.8591 (OUTLIER) cc_final: 0.8378 (tp40) REVERT: D 806 MET cc_start: 0.8210 (mmm) cc_final: 0.7829 (mmm) REVERT: D 909 TYR cc_start: 0.5943 (m-10) cc_final: 0.4809 (m-80) REVERT: D 926 GLU cc_start: 0.8208 (tp30) cc_final: 0.7664 (tp30) REVERT: D 1044 ASP cc_start: 0.7505 (p0) cc_final: 0.7162 (p0) REVERT: D 1213 ASN cc_start: 0.8569 (m110) cc_final: 0.8302 (m110) REVERT: E 537 GLN cc_start: 0.8470 (tp40) cc_final: 0.8138 (tp40) REVERT: E 660 GLU cc_start: 0.6581 (tt0) cc_final: 0.6125 (mt-10) REVERT: E 818 GLU cc_start: 0.7814 (pp20) cc_final: 0.7597 (pp20) REVERT: E 846 MET cc_start: 0.8003 (tmm) cc_final: 0.7215 (tmm) REVERT: E 1015 MET cc_start: 0.8203 (tpp) cc_final: 0.7704 (tpt) REVERT: E 1101 MET cc_start: 0.4103 (pmm) cc_final: 0.3698 (pmm) REVERT: E 1237 ASN cc_start: 0.9009 (t0) cc_final: 0.8782 (t0) REVERT: E 1247 LEU cc_start: 0.8472 (OUTLIER) cc_final: 0.8206 (tt) REVERT: H 106 TYR cc_start: 0.7271 (m-80) cc_final: 0.6947 (m-80) REVERT: H 191 ASP cc_start: 0.8332 (p0) cc_final: 0.8121 (p0) REVERT: H 349 ARG cc_start: 0.3062 (mtt180) cc_final: 0.2583 (mtt90) REVERT: H 379 MET cc_start: 0.8326 (mmt) cc_final: 0.7939 (mmt) REVERT: H 559 ILE cc_start: 0.8931 (mm) cc_final: 0.8637 (tt) REVERT: H 577 ASP cc_start: 0.7330 (t0) cc_final: 0.7055 (t0) REVERT: H 639 MET cc_start: 0.6589 (ttt) cc_final: 0.6173 (ttt) REVERT: H 698 ASP cc_start: 0.7544 (OUTLIER) cc_final: 0.7096 (m-30) REVERT: H 809 MET cc_start: 0.8433 (OUTLIER) cc_final: 0.7758 (mpp) REVERT: H 1016 MET cc_start: 0.7763 (tpp) cc_final: 0.7442 (mmp) REVERT: H 1052 VAL cc_start: 0.7968 (t) cc_final: 0.7548 (t) REVERT: H 1183 MET cc_start: 0.6668 (mmm) cc_final: 0.6044 (mpp) REVERT: I 175 MET cc_start: 0.8671 (mmm) cc_final: 0.8270 (mmm) REVERT: I 222 VAL cc_start: 0.9056 (p) cc_final: 0.8836 (m) REVERT: I 349 ARG cc_start: 0.8374 (mtp180) cc_final: 0.7700 (mtt180) REVERT: I 413 MET cc_start: 0.8263 (mmm) cc_final: 0.8039 (mmt) REVERT: I 718 ASN cc_start: 0.7965 (m110) cc_final: 0.7660 (m-40) REVERT: I 759 SER cc_start: 0.8668 (t) cc_final: 0.8345 (p) REVERT: I 837 LEU cc_start: 0.8858 (OUTLIER) cc_final: 0.8553 (mm) REVERT: I 1135 ASP cc_start: 0.5429 (OUTLIER) cc_final: 0.4827 (t0) REVERT: I 1154 MET cc_start: 0.7296 (mmm) cc_final: 0.6219 (mmm) REVERT: I 1183 MET cc_start: 0.6909 (mmm) cc_final: 0.6704 (tpt) REVERT: J 71 GLN cc_start: 0.7645 (mp10) cc_final: 0.7203 (mp10) REVERT: J 162 GLU cc_start: 0.7381 (tm-30) cc_final: 0.6973 (tm-30) REVERT: J 197 LYS cc_start: 0.8255 (mtpp) cc_final: 0.7921 (mtpp) REVERT: J 533 TRP cc_start: 0.8755 (t60) cc_final: 0.8314 (t60) REVERT: J 921 VAL cc_start: 0.9247 (OUTLIER) cc_final: 0.9039 (p) REVERT: J 1019 MET cc_start: 0.6817 (OUTLIER) cc_final: 0.6478 (mmt) REVERT: K 106 TYR cc_start: 0.8486 (m-80) cc_final: 0.8127 (m-80) REVERT: K 582 VAL cc_start: 0.9090 (OUTLIER) cc_final: 0.8751 (p) REVERT: K 718 ASN cc_start: 0.7282 (t0) cc_final: 0.7044 (t0) REVERT: K 904 ASP cc_start: 0.8865 (OUTLIER) cc_final: 0.8308 (p0) REVERT: K 989 ARG cc_start: 0.8484 (OUTLIER) cc_final: 0.8029 (mtp180) REVERT: K 1072 MET cc_start: 0.7904 (mmm) cc_final: 0.7637 (mmm) REVERT: K 1079 GLN cc_start: 0.6729 (OUTLIER) cc_final: 0.6408 (pp30) REVERT: K 1130 TRP cc_start: 0.7365 (m-10) cc_final: 0.6972 (m-10) REVERT: K 1182 VAL cc_start: 0.5168 (OUTLIER) cc_final: 0.4817 (m) REVERT: L 47 ARG cc_start: 0.8419 (OUTLIER) cc_final: 0.7278 (ptp90) REVERT: L 131 ASP cc_start: 0.8138 (t0) cc_final: 0.7849 (t0) REVERT: L 197 LYS cc_start: 0.8684 (mtmm) cc_final: 0.8476 (mtmm) REVERT: L 349 ARG cc_start: 0.5647 (mtt180) cc_final: 0.5254 (mtt180) REVERT: L 350 TYR cc_start: 0.8302 (p90) cc_final: 0.8100 (p90) REVERT: L 507 ARG cc_start: 0.7250 (OUTLIER) cc_final: 0.7032 (mpt-90) REVERT: L 598 LEU cc_start: 0.9057 (mt) cc_final: 0.8821 (mp) REVERT: L 744 TYR cc_start: 0.8597 (p90) cc_final: 0.8128 (p90) REVERT: L 889 MET cc_start: 0.8624 (mmp) cc_final: 0.8418 (mmp) REVERT: L 963 MET cc_start: 0.5424 (OUTLIER) cc_final: 0.5186 (mtt) REVERT: L 998 SER cc_start: 0.8587 (m) cc_final: 0.7849 (t) REVERT: R 120 GLU cc_start: 0.7788 (tm-30) cc_final: 0.7479 (tm-30) REVERT: R 232 ASP cc_start: 0.8182 (t0) cc_final: 0.7498 (t0) REVERT: R 320 TYR cc_start: 0.8284 (m-10) cc_final: 0.7825 (m-10) REVERT: R 512 ASP cc_start: 0.8281 (OUTLIER) cc_final: 0.7882 (p0) REVERT: R 523 ARG cc_start: 0.7823 (tpt-90) cc_final: 0.7365 (tpt170) REVERT: R 565 GLU cc_start: 0.6178 (OUTLIER) cc_final: 0.3722 (mm-30) REVERT: R 584 ILE cc_start: 0.9122 (mm) cc_final: 0.8469 (mt) REVERT: R 586 ILE cc_start: 0.9368 (mm) cc_final: 0.9062 (mm) REVERT: R 663 VAL cc_start: 0.9077 (t) cc_final: 0.8699 (m) REVERT: R 756 MET cc_start: 0.8838 (ttp) cc_final: 0.8518 (ttp) REVERT: R 804 GLU cc_start: 0.8561 (pp20) cc_final: 0.8169 (pp20) REVERT: R 941 LYS cc_start: 0.8864 (mmtt) cc_final: 0.8538 (mmtm) REVERT: R 1029 GLU cc_start: 0.8182 (pp20) cc_final: 0.7083 (pp20) REVERT: R 1030 GLU cc_start: 0.8018 (mm-30) cc_final: 0.7652 (mm-30) REVERT: U 41 ASP cc_start: 0.6457 (t0) cc_final: 0.6060 (t70) REVERT: U 45 ASP cc_start: 0.8299 (m-30) cc_final: 0.7965 (m-30) REVERT: U 147 ASN cc_start: 0.8867 (m110) cc_final: 0.8432 (m110) REVERT: U 368 CYS cc_start: 0.7655 (p) cc_final: 0.6987 (m) REVERT: U 437 MET cc_start: 0.8201 (mmm) cc_final: 0.7853 (mmm) REVERT: U 446 ASP cc_start: 0.7472 (p0) cc_final: 0.6965 (p0) REVERT: U 450 GLU cc_start: 0.7933 (mt-10) cc_final: 0.7420 (mt-10) REVERT: U 604 LYS cc_start: 0.7724 (mttt) cc_final: 0.6970 (tttt) REVERT: U 666 GLN cc_start: 0.8031 (tm-30) cc_final: 0.7429 (tm-30) REVERT: a 251 ASP cc_start: 0.7596 (t0) cc_final: 0.7265 (t0) REVERT: a 446 GLU cc_start: 0.7641 (OUTLIER) cc_final: 0.7129 (pp20) REVERT: a 472 MET cc_start: 0.8799 (ttm) cc_final: 0.8418 (ttm) REVERT: a 533 GLN cc_start: 0.8449 (tp40) cc_final: 0.8004 (tp40) REVERT: a 554 THR cc_start: 0.8670 (OUTLIER) cc_final: 0.8371 (t) REVERT: a 664 MET cc_start: 0.8316 (mmm) cc_final: 0.7680 (mmt) REVERT: a 920 ARG cc_start: 0.8337 (mmm160) cc_final: 0.8113 (tpt90) REVERT: a 946 ASP cc_start: 0.6826 (p0) cc_final: 0.6525 (p0) REVERT: a 1087 MET cc_start: 0.4002 (mmp) cc_final: 0.1957 (mmm) REVERT: a 1093 MET cc_start: 0.8099 (mmm) cc_final: 0.7459 (mmm) REVERT: a 1189 ASP cc_start: 0.8420 (OUTLIER) cc_final: 0.7886 (p0) REVERT: b 329 GLU cc_start: 0.7859 (tp30) cc_final: 0.7652 (tp30) REVERT: b 364 GLU cc_start: 0.8074 (mt-10) cc_final: 0.7824 (mt-10) REVERT: b 650 MET cc_start: 0.8825 (mmm) cc_final: 0.8568 (mmp) REVERT: b 723 THR cc_start: 0.9022 (OUTLIER) cc_final: 0.8804 (p) REVERT: b 850 THR cc_start: 0.8957 (OUTLIER) cc_final: 0.8747 (m) REVERT: b 859 GLN cc_start: 0.8395 (mm-40) cc_final: 0.8115 (mm-40) REVERT: b 903 ASP cc_start: 0.8558 (t0) cc_final: 0.8236 (t0) REVERT: b 926 GLU cc_start: 0.7708 (OUTLIER) cc_final: 0.7481 (tp30) REVERT: b 1044 ASP cc_start: 0.7490 (p0) cc_final: 0.7091 (p0) REVERT: b 1064 ASP cc_start: 0.6719 (OUTLIER) cc_final: 0.6094 (m-30) REVERT: b 1100 MET cc_start: 0.2781 (tpt) cc_final: 0.1787 (tpt) REVERT: b 1227 ILE cc_start: 0.9119 (mm) cc_final: 0.8912 (mm) REVERT: b 1254 TYR cc_start: 0.8607 (t80) cc_final: 0.8010 (t80) REVERT: c 262 LEU cc_start: 0.8846 (OUTLIER) cc_final: 0.8597 (pp) REVERT: c 279 ASP cc_start: 0.7025 (m-30) cc_final: 0.6369 (m-30) REVERT: c 345 SER cc_start: 0.9050 (t) cc_final: 0.8418 (p) REVERT: c 400 GLU cc_start: 0.5411 (tt0) cc_final: 0.4930 (tt0) REVERT: c 471 ARG cc_start: 0.8223 (mtp180) cc_final: 0.8008 (ttt90) REVERT: c 518 GLN cc_start: 0.8798 (tp40) cc_final: 0.8583 (tp-100) REVERT: c 595 LEU cc_start: 0.9569 (mp) cc_final: 0.9363 (mt) REVERT: c 632 LEU cc_start: 0.9058 (tt) cc_final: 0.8833 (tt) REVERT: c 636 LEU cc_start: 0.9453 (mt) cc_final: 0.9219 (mt) REVERT: c 638 LEU cc_start: 0.9107 (OUTLIER) cc_final: 0.8837 (mp) REVERT: c 650 MET cc_start: 0.8909 (mmm) cc_final: 0.8445 (mmm) REVERT: c 840 ARG cc_start: 0.8341 (OUTLIER) cc_final: 0.7658 (ttm170) REVERT: c 859 GLN cc_start: 0.8299 (OUTLIER) cc_final: 0.7898 (mm-40) REVERT: c 921 ASP cc_start: 0.8243 (m-30) cc_final: 0.7920 (m-30) REVERT: c 994 MET cc_start: 0.8117 (ppp) cc_final: 0.7620 (ppp) REVERT: c 1118 ASN cc_start: 0.9224 (OUTLIER) cc_final: 0.8578 (p0) REVERT: c 1243 THR cc_start: 0.8775 (m) cc_final: 0.8404 (t) REVERT: c 1244 GLN cc_start: 0.8713 (tm-30) cc_final: 0.8475 (tm-30) REVERT: d 406 MET cc_start: 0.8831 (mtm) cc_final: 0.8330 (mtp) REVERT: d 444 MET cc_start: 0.8707 (ttp) cc_final: 0.8363 (ttt) REVERT: d 471 ARG cc_start: 0.5941 (mtt-85) cc_final: 0.5471 (ttt90) REVERT: d 474 ILE cc_start: 0.8138 (OUTLIER) cc_final: 0.7690 (tp) REVERT: d 564 SER cc_start: 0.8518 (t) cc_final: 0.8287 (p) REVERT: d 571 LEU cc_start: 0.8807 (OUTLIER) cc_final: 0.8574 (tt) REVERT: d 674 ARG cc_start: 0.7999 (mmm-85) cc_final: 0.7777 (mmm-85) REVERT: d 690 ASN cc_start: 0.8210 (OUTLIER) cc_final: 0.7738 (p0) REVERT: d 777 ASP cc_start: 0.7535 (m-30) cc_final: 0.7105 (m-30) REVERT: d 981 ASP cc_start: 0.7990 (t0) cc_final: 0.7780 (t0) REVERT: d 1116 GLN cc_start: 0.8688 (tt0) cc_final: 0.8342 (tt0) REVERT: d 1150 TYR cc_start: 0.8900 (m-80) cc_final: 0.8127 (m-80) REVERT: d 1262 TYR cc_start: 0.8611 (m-10) cc_final: 0.8143 (m-10) REVERT: e 353 MET cc_start: 0.8441 (OUTLIER) cc_final: 0.8232 (mmm) REVERT: e 411 MET cc_start: 0.8289 (tmm) cc_final: 0.7998 (ttt) REVERT: e 429 ASN cc_start: 0.8238 (p0) cc_final: 0.7868 (p0) REVERT: e 439 MET cc_start: 0.8089 (ptp) cc_final: 0.7727 (ptt) REVERT: e 818 GLU cc_start: 0.6548 (mt-10) cc_final: 0.5932 (mt-10) REVERT: e 901 TYR cc_start: 0.8317 (m-80) cc_final: 0.7303 (m-80) REVERT: e 967 GLU cc_start: 0.8288 (tp30) cc_final: 0.8012 (tp30) REVERT: e 1000 GLN cc_start: 0.8624 (pm20) cc_final: 0.7666 (pt0) REVERT: e 1044 ASP cc_start: 0.8316 (OUTLIER) cc_final: 0.7869 (p0) REVERT: e 1087 MET cc_start: 0.7863 (mmm) cc_final: 0.7602 (mmm) REVERT: e 1101 MET cc_start: 0.8817 (mmm) cc_final: 0.8494 (mmm) REVERT: e 1202 THR cc_start: 0.9395 (OUTLIER) cc_final: 0.9084 (p) REVERT: e 1262 TYR cc_start: 0.8248 (m-10) cc_final: 0.7552 (m-10) outliers start: 891 outliers final: 721 residues processed: 4380 average time/residue: 1.1724 time to fit residues: 9256.7949 Evaluate side-chains 4499 residues out of total 17307 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 769 poor density : 3730 time to evaluate : 11.285 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 63 GLN Chi-restraints excluded: chain 1 residue 67 GLU Chi-restraints excluded: chain 1 residue 92 VAL Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 125 THR Chi-restraints excluded: chain 1 residue 139 VAL Chi-restraints excluded: chain 2 residue 59 ILE Chi-restraints excluded: chain 2 residue 62 VAL Chi-restraints excluded: chain 2 residue 63 GLN Chi-restraints excluded: chain 2 residue 66 THR Chi-restraints excluded: chain 2 residue 71 LEU Chi-restraints excluded: chain 2 residue 92 VAL Chi-restraints excluded: chain 2 residue 106 THR Chi-restraints excluded: chain 2 residue 127 ILE Chi-restraints excluded: chain 2 residue 162 VAL Chi-restraints excluded: chain 3 residue 49 ASN Chi-restraints excluded: chain 3 residue 74 LYS Chi-restraints excluded: chain 3 residue 106 THR Chi-restraints excluded: chain 3 residue 117 LYS Chi-restraints excluded: chain 3 residue 120 VAL Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 3 residue 159 SER Chi-restraints excluded: chain 3 residue 164 LYS Chi-restraints excluded: chain 4 residue 49 ASN Chi-restraints excluded: chain 4 residue 63 GLN Chi-restraints excluded: chain 4 residue 120 VAL Chi-restraints excluded: chain 4 residue 125 THR Chi-restraints excluded: chain 4 residue 139 VAL Chi-restraints excluded: chain 4 residue 146 ASN Chi-restraints excluded: chain 4 residue 161 ILE Chi-restraints excluded: chain 4 residue 165 HIS Chi-restraints excluded: chain 5 residue 8 THR Chi-restraints excluded: chain 5 residue 48 SER Chi-restraints excluded: chain 5 residue 50 CYS Chi-restraints excluded: chain 5 residue 61 SER Chi-restraints excluded: chain 5 residue 63 GLN Chi-restraints excluded: chain 5 residue 68 SER Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 127 ILE Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 244 THR Chi-restraints excluded: chain A residue 249 HIS Chi-restraints excluded: chain A residue 256 VAL Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 353 MET Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 387 GLU Chi-restraints excluded: chain A residue 416 VAL Chi-restraints excluded: chain A residue 417 SER Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 479 ILE Chi-restraints excluded: chain A residue 495 SER Chi-restraints excluded: chain A residue 520 ILE Chi-restraints excluded: chain A residue 525 ILE Chi-restraints excluded: chain A residue 527 ASN Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain A residue 547 SER Chi-restraints excluded: chain A residue 549 LEU Chi-restraints excluded: chain A residue 581 LEU Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 600 TYR Chi-restraints excluded: chain A residue 610 ASP Chi-restraints excluded: chain A residue 624 GLU Chi-restraints excluded: chain A residue 631 ILE Chi-restraints excluded: chain A residue 632 LEU Chi-restraints excluded: chain A residue 638 LEU Chi-restraints excluded: chain A residue 651 THR Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 738 VAL Chi-restraints excluded: chain A residue 758 THR Chi-restraints excluded: chain A residue 759 ASN Chi-restraints excluded: chain A residue 770 GLU Chi-restraints excluded: chain A residue 809 MET Chi-restraints excluded: chain A residue 836 VAL Chi-restraints excluded: chain A residue 838 LEU Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 888 SER Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 911 ASP Chi-restraints excluded: chain A residue 923 ILE Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 938 ILE Chi-restraints excluded: chain A residue 941 THR Chi-restraints excluded: chain A residue 1030 VAL Chi-restraints excluded: chain A residue 1044 ASP Chi-restraints excluded: chain A residue 1119 THR Chi-restraints excluded: chain A residue 1190 ILE Chi-restraints excluded: chain A residue 1203 GLU Chi-restraints excluded: chain A residue 1216 SER Chi-restraints excluded: chain A residue 1239 ASP Chi-restraints excluded: chain A residue 1243 THR Chi-restraints excluded: chain A residue 1245 ILE Chi-restraints excluded: chain A residue 1255 ASN Chi-restraints excluded: chain B residue 244 THR Chi-restraints excluded: chain B residue 262 LEU Chi-restraints excluded: chain B residue 267 LYS Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 304 ILE Chi-restraints excluded: chain B residue 306 VAL Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 361 MET Chi-restraints excluded: chain B residue 370 LEU Chi-restraints excluded: chain B residue 383 THR Chi-restraints excluded: chain B residue 488 GLN Chi-restraints excluded: chain B residue 492 THR Chi-restraints excluded: chain B residue 495 SER Chi-restraints excluded: chain B residue 559 THR Chi-restraints excluded: chain B residue 595 LEU Chi-restraints excluded: chain B residue 612 SER Chi-restraints excluded: chain B residue 616 ASP Chi-restraints excluded: chain B residue 622 SER Chi-restraints excluded: chain B residue 624 GLU Chi-restraints excluded: chain B residue 626 LEU Chi-restraints excluded: chain B residue 651 THR Chi-restraints excluded: chain B residue 691 ILE Chi-restraints excluded: chain B residue 738 VAL Chi-restraints excluded: chain B residue 825 MET Chi-restraints excluded: chain B residue 841 ASP Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 869 THR Chi-restraints excluded: chain B residue 878 ASP Chi-restraints excluded: chain B residue 923 ILE Chi-restraints excluded: chain B residue 938 ILE Chi-restraints excluded: chain B residue 1040 ILE Chi-restraints excluded: chain B residue 1059 LEU Chi-restraints excluded: chain B residue 1080 ASP Chi-restraints excluded: chain B residue 1087 MET Chi-restraints excluded: chain B residue 1109 ILE Chi-restraints excluded: chain B residue 1170 ILE Chi-restraints excluded: chain B residue 1171 THR Chi-restraints excluded: chain B residue 1203 GLU Chi-restraints excluded: chain B residue 1251 VAL Chi-restraints excluded: chain B residue 1264 THR Chi-restraints excluded: chain C residue 219 HIS Chi-restraints excluded: chain C residue 225 SER Chi-restraints excluded: chain C residue 233 VAL Chi-restraints excluded: chain C residue 251 ASP Chi-restraints excluded: chain C residue 288 SER Chi-restraints excluded: chain C residue 306 VAL Chi-restraints excluded: chain C residue 312 SER Chi-restraints excluded: chain C residue 367 LEU Chi-restraints excluded: chain C residue 393 SER Chi-restraints excluded: chain C residue 428 ARG Chi-restraints excluded: chain C residue 431 VAL Chi-restraints excluded: chain C residue 501 VAL Chi-restraints excluded: chain C residue 523 MET Chi-restraints excluded: chain C residue 525 ILE Chi-restraints excluded: chain C residue 538 ASP Chi-restraints excluded: chain C residue 542 LEU Chi-restraints excluded: chain C residue 575 SER Chi-restraints excluded: chain C residue 604 VAL Chi-restraints excluded: chain C residue 610 ASP Chi-restraints excluded: chain C residue 660 GLU Chi-restraints excluded: chain C residue 687 CYS Chi-restraints excluded: chain C residue 691 ILE Chi-restraints excluded: chain C residue 702 LEU Chi-restraints excluded: chain C residue 745 HIS Chi-restraints excluded: chain C residue 754 THR Chi-restraints excluded: chain C residue 758 THR Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 802 LEU Chi-restraints excluded: chain C residue 841 ASP Chi-restraints excluded: chain C residue 847 VAL Chi-restraints excluded: chain C residue 864 LEU Chi-restraints excluded: chain C residue 908 MET Chi-restraints excluded: chain C residue 922 VAL Chi-restraints excluded: chain C residue 923 ILE Chi-restraints excluded: chain C residue 934 LEU Chi-restraints excluded: chain C residue 938 ILE Chi-restraints excluded: chain C residue 980 SER Chi-restraints excluded: chain C residue 984 LEU Chi-restraints excluded: chain C residue 987 LEU Chi-restraints excluded: chain C residue 988 LEU Chi-restraints excluded: chain C residue 1000 GLN Chi-restraints excluded: chain C residue 1019 VAL Chi-restraints excluded: chain C residue 1065 LEU Chi-restraints excluded: chain C residue 1110 PHE Chi-restraints excluded: chain C residue 1135 LEU Chi-restraints excluded: chain C residue 1170 ILE Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1189 ASP Chi-restraints excluded: chain C residue 1211 CYS Chi-restraints excluded: chain C residue 1239 ASP Chi-restraints excluded: chain C residue 1243 THR Chi-restraints excluded: chain C residue 1255 ASN Chi-restraints excluded: chain C residue 1256 VAL Chi-restraints excluded: chain C residue 1257 VAL Chi-restraints excluded: chain C residue 1264 THR Chi-restraints excluded: chain D residue 251 ASP Chi-restraints excluded: chain D residue 252 THR Chi-restraints excluded: chain D residue 353 MET Chi-restraints excluded: chain D residue 359 LEU Chi-restraints excluded: chain D residue 446 GLU Chi-restraints excluded: chain D residue 460 SER Chi-restraints excluded: chain D residue 483 LEU Chi-restraints excluded: chain D residue 492 THR Chi-restraints excluded: chain D residue 502 ASN Chi-restraints excluded: chain D residue 522 VAL Chi-restraints excluded: chain D residue 531 VAL Chi-restraints excluded: chain D residue 532 ILE Chi-restraints excluded: chain D residue 540 SER Chi-restraints excluded: chain D residue 544 GLN Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 564 SER Chi-restraints excluded: chain D residue 572 SER Chi-restraints excluded: chain D residue 577 ILE Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 619 SER Chi-restraints excluded: chain D residue 620 VAL Chi-restraints excluded: chain D residue 638 LEU Chi-restraints excluded: chain D residue 749 ASN Chi-restraints excluded: chain D residue 751 THR Chi-restraints excluded: chain D residue 776 VAL Chi-restraints excluded: chain D residue 787 GLN Chi-restraints excluded: chain D residue 793 MET Chi-restraints excluded: chain D residue 868 ASN Chi-restraints excluded: chain D residue 869 THR Chi-restraints excluded: chain D residue 873 VAL Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 905 ILE Chi-restraints excluded: chain D residue 914 VAL Chi-restraints excluded: chain D residue 923 ILE Chi-restraints excluded: chain D residue 947 ARG Chi-restraints excluded: chain D residue 984 LEU Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1065 LEU Chi-restraints excluded: chain D residue 1127 ASP Chi-restraints excluded: chain D residue 1177 SER Chi-restraints excluded: chain D residue 1184 ILE Chi-restraints excluded: chain D residue 1229 VAL Chi-restraints excluded: chain D residue 1230 GLU Chi-restraints excluded: chain D residue 1235 LEU Chi-restraints excluded: chain D residue 1268 THR Chi-restraints excluded: chain E residue 247 LEU Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 262 LEU Chi-restraints excluded: chain E residue 314 VAL Chi-restraints excluded: chain E residue 315 ASP Chi-restraints excluded: chain E residue 376 THR Chi-restraints excluded: chain E residue 409 THR Chi-restraints excluded: chain E residue 415 ASN Chi-restraints excluded: chain E residue 427 VAL Chi-restraints excluded: chain E residue 445 SER Chi-restraints excluded: chain E residue 450 VAL Chi-restraints excluded: chain E residue 479 ILE Chi-restraints excluded: chain E residue 483 LEU Chi-restraints excluded: chain E residue 486 CYS Chi-restraints excluded: chain E residue 493 VAL Chi-restraints excluded: chain E residue 505 MET Chi-restraints excluded: chain E residue 543 LEU Chi-restraints excluded: chain E residue 547 SER Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 586 SER Chi-restraints excluded: chain E residue 595 LEU Chi-restraints excluded: chain E residue 605 THR Chi-restraints excluded: chain E residue 636 LEU Chi-restraints excluded: chain E residue 650 MET Chi-restraints excluded: chain E residue 661 THR Chi-restraints excluded: chain E residue 679 SER Chi-restraints excluded: chain E residue 738 VAL Chi-restraints excluded: chain E residue 745 HIS Chi-restraints excluded: chain E residue 760 GLU Chi-restraints excluded: chain E residue 777 ASP Chi-restraints excluded: chain E residue 792 SER Chi-restraints excluded: chain E residue 822 ILE Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 866 THR Chi-restraints excluded: chain E residue 869 THR Chi-restraints excluded: chain E residue 870 THR Chi-restraints excluded: chain E residue 873 VAL Chi-restraints excluded: chain E residue 922 VAL Chi-restraints excluded: chain E residue 975 THR Chi-restraints excluded: chain E residue 980 SER Chi-restraints excluded: chain E residue 1064 ASP Chi-restraints excluded: chain E residue 1065 LEU Chi-restraints excluded: chain E residue 1068 ASP Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1105 GLU Chi-restraints excluded: chain E residue 1175 ILE Chi-restraints excluded: chain E residue 1186 SER Chi-restraints excluded: chain E residue 1189 ASP Chi-restraints excluded: chain E residue 1192 SER Chi-restraints excluded: chain E residue 1229 VAL Chi-restraints excluded: chain E residue 1236 THR Chi-restraints excluded: chain E residue 1247 LEU Chi-restraints excluded: chain E residue 1256 VAL Chi-restraints excluded: chain H residue 125 SER Chi-restraints excluded: chain H residue 220 VAL Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 249 ILE Chi-restraints excluded: chain H residue 356 ASP Chi-restraints excluded: chain H residue 403 ASP Chi-restraints excluded: chain H residue 408 ASP Chi-restraints excluded: chain H residue 420 LEU Chi-restraints excluded: chain H residue 586 ASP Chi-restraints excluded: chain H residue 688 SER Chi-restraints excluded: chain H residue 698 ASP Chi-restraints excluded: chain H residue 719 MET Chi-restraints excluded: chain H residue 791 ASN Chi-restraints excluded: chain H residue 809 MET Chi-restraints excluded: chain H residue 816 SER Chi-restraints excluded: chain H residue 825 VAL Chi-restraints excluded: chain H residue 836 ILE Chi-restraints excluded: chain H residue 866 THR Chi-restraints excluded: chain H residue 889 MET Chi-restraints excluded: chain H residue 1036 VAL Chi-restraints excluded: chain H residue 1088 SER Chi-restraints excluded: chain H residue 1104 LEU Chi-restraints excluded: chain H residue 1263 VAL Chi-restraints excluded: chain H residue 1285 THR Chi-restraints excluded: chain I residue 84 GLN Chi-restraints excluded: chain I residue 133 LEU Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 223 HIS Chi-restraints excluded: chain I residue 237 THR Chi-restraints excluded: chain I residue 238 LEU Chi-restraints excluded: chain I residue 285 LEU Chi-restraints excluded: chain I residue 365 THR Chi-restraints excluded: chain I residue 373 ASN Chi-restraints excluded: chain I residue 403 ASP Chi-restraints excluded: chain I residue 431 ILE Chi-restraints excluded: chain I residue 440 ASP Chi-restraints excluded: chain I residue 525 ASP Chi-restraints excluded: chain I residue 535 GLN Chi-restraints excluded: chain I residue 562 LEU Chi-restraints excluded: chain I residue 586 ASP Chi-restraints excluded: chain I residue 596 GLU Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 654 VAL Chi-restraints excluded: chain I residue 658 VAL Chi-restraints excluded: chain I residue 720 THR Chi-restraints excluded: chain I residue 830 THR Chi-restraints excluded: chain I residue 837 LEU Chi-restraints excluded: chain I residue 860 CYS Chi-restraints excluded: chain I residue 918 THR Chi-restraints excluded: chain I residue 963 MET Chi-restraints excluded: chain I residue 982 VAL Chi-restraints excluded: chain I residue 1042 LEU Chi-restraints excluded: chain I residue 1100 THR Chi-restraints excluded: chain I residue 1135 ASP Chi-restraints excluded: chain I residue 1157 VAL Chi-restraints excluded: chain I residue 1178 THR Chi-restraints excluded: chain I residue 1180 THR Chi-restraints excluded: chain J residue 19 GLU Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 98 LEU Chi-restraints excluded: chain J residue 100 ILE Chi-restraints excluded: chain J residue 143 ILE Chi-restraints excluded: chain J residue 214 HIS Chi-restraints excluded: chain J residue 235 LEU Chi-restraints excluded: chain J residue 292 VAL Chi-restraints excluded: chain J residue 304 LEU Chi-restraints excluded: chain J residue 356 ASP Chi-restraints excluded: chain J residue 389 ASP Chi-restraints excluded: chain J residue 553 ASP Chi-restraints excluded: chain J residue 579 ASP Chi-restraints excluded: chain J residue 645 VAL Chi-restraints excluded: chain J residue 648 ASN Chi-restraints excluded: chain J residue 708 ILE Chi-restraints excluded: chain J residue 728 SER Chi-restraints excluded: chain J residue 751 VAL Chi-restraints excluded: chain J residue 755 THR Chi-restraints excluded: chain J residue 772 LEU Chi-restraints excluded: chain J residue 775 ILE Chi-restraints excluded: chain J residue 823 ASP Chi-restraints excluded: chain J residue 836 ILE Chi-restraints excluded: chain J residue 837 LEU Chi-restraints excluded: chain J residue 879 THR Chi-restraints excluded: chain J residue 887 THR Chi-restraints excluded: chain J residue 914 LEU Chi-restraints excluded: chain J residue 921 VAL Chi-restraints excluded: chain J residue 942 ILE Chi-restraints excluded: chain J residue 980 THR Chi-restraints excluded: chain J residue 1019 MET Chi-restraints excluded: chain J residue 1240 VAL Chi-restraints excluded: chain K residue 22 THR Chi-restraints excluded: chain K residue 34 LEU Chi-restraints excluded: chain K residue 107 ASN Chi-restraints excluded: chain K residue 125 SER Chi-restraints excluded: chain K residue 136 LEU Chi-restraints excluded: chain K residue 146 LEU Chi-restraints excluded: chain K residue 223 HIS Chi-restraints excluded: chain K residue 238 LEU Chi-restraints excluded: chain K residue 277 THR Chi-restraints excluded: chain K residue 314 LEU Chi-restraints excluded: chain K residue 336 SER Chi-restraints excluded: chain K residue 342 THR Chi-restraints excluded: chain K residue 357 SER Chi-restraints excluded: chain K residue 389 ASP Chi-restraints excluded: chain K residue 413 MET Chi-restraints excluded: chain K residue 425 ASP Chi-restraints excluded: chain K residue 440 ASP Chi-restraints excluded: chain K residue 447 VAL Chi-restraints excluded: chain K residue 482 SER Chi-restraints excluded: chain K residue 512 VAL Chi-restraints excluded: chain K residue 582 VAL Chi-restraints excluded: chain K residue 590 ILE Chi-restraints excluded: chain K residue 597 SER Chi-restraints excluded: chain K residue 601 SER Chi-restraints excluded: chain K residue 641 ILE Chi-restraints excluded: chain K residue 751 VAL Chi-restraints excluded: chain K residue 752 LEU Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain K residue 825 VAL Chi-restraints excluded: chain K residue 860 CYS Chi-restraints excluded: chain K residue 887 THR Chi-restraints excluded: chain K residue 904 ASP Chi-restraints excluded: chain K residue 963 MET Chi-restraints excluded: chain K residue 966 LEU Chi-restraints excluded: chain K residue 989 ARG Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain K residue 1028 MET Chi-restraints excluded: chain K residue 1055 CYS Chi-restraints excluded: chain K residue 1079 GLN Chi-restraints excluded: chain K residue 1083 ASN Chi-restraints excluded: chain K residue 1121 SER Chi-restraints excluded: chain K residue 1182 VAL Chi-restraints excluded: chain K residue 1206 VAL Chi-restraints excluded: chain L residue 23 ARG Chi-restraints excluded: chain L residue 47 ARG Chi-restraints excluded: chain L residue 100 ILE Chi-restraints excluded: chain L residue 141 THR Chi-restraints excluded: chain L residue 220 VAL Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 305 SER Chi-restraints excluded: chain L residue 379 MET Chi-restraints excluded: chain L residue 384 LEU Chi-restraints excluded: chain L residue 415 SER Chi-restraints excluded: chain L residue 494 TYR Chi-restraints excluded: chain L residue 506 LEU Chi-restraints excluded: chain L residue 507 ARG Chi-restraints excluded: chain L residue 561 ASP Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 582 VAL Chi-restraints excluded: chain L residue 645 VAL Chi-restraints excluded: chain L residue 710 SER Chi-restraints excluded: chain L residue 711 ILE Chi-restraints excluded: chain L residue 727 ILE Chi-restraints excluded: chain L residue 798 ILE Chi-restraints excluded: chain L residue 854 THR Chi-restraints excluded: chain L residue 858 ASN Chi-restraints excluded: chain L residue 879 THR Chi-restraints excluded: chain L residue 887 THR Chi-restraints excluded: chain L residue 901 MET Chi-restraints excluded: chain L residue 923 LEU Chi-restraints excluded: chain L residue 963 MET Chi-restraints excluded: chain L residue 993 LEU Chi-restraints excluded: chain L residue 1059 SER Chi-restraints excluded: chain L residue 1124 VAL Chi-restraints excluded: chain L residue 1153 LEU Chi-restraints excluded: chain L residue 1180 THR Chi-restraints excluded: chain L residue 1235 MET Chi-restraints excluded: chain R residue 26 VAL Chi-restraints excluded: chain R residue 62 THR Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 100 VAL Chi-restraints excluded: chain R residue 109 LEU Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 141 GLU Chi-restraints excluded: chain R residue 166 SER Chi-restraints excluded: chain R residue 181 LEU Chi-restraints excluded: chain R residue 208 LEU Chi-restraints excluded: chain R residue 217 LEU Chi-restraints excluded: chain R residue 218 MET Chi-restraints excluded: chain R residue 229 LEU Chi-restraints excluded: chain R residue 248 SER Chi-restraints excluded: chain R residue 256 ILE Chi-restraints excluded: chain R residue 263 SER Chi-restraints excluded: chain R residue 297 LEU Chi-restraints excluded: chain R residue 316 LEU Chi-restraints excluded: chain R residue 397 VAL Chi-restraints excluded: chain R residue 431 LEU Chi-restraints excluded: chain R residue 446 LEU Chi-restraints excluded: chain R residue 454 GLN Chi-restraints excluded: chain R residue 485 VAL Chi-restraints excluded: chain R residue 512 ASP Chi-restraints excluded: chain R residue 514 SER Chi-restraints excluded: chain R residue 535 GLN Chi-restraints excluded: chain R residue 564 ILE Chi-restraints excluded: chain R residue 565 GLU Chi-restraints excluded: chain R residue 713 ASP Chi-restraints excluded: chain R residue 715 ASP Chi-restraints excluded: chain R residue 719 LEU Chi-restraints excluded: chain R residue 724 THR Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 760 ILE Chi-restraints excluded: chain R residue 761 SER Chi-restraints excluded: chain R residue 871 VAL Chi-restraints excluded: chain R residue 889 SER Chi-restraints excluded: chain R residue 894 THR Chi-restraints excluded: chain R residue 942 LEU Chi-restraints excluded: chain R residue 984 LEU Chi-restraints excluded: chain R residue 1003 ILE Chi-restraints excluded: chain R residue 1057 LEU Chi-restraints excluded: chain R residue 1084 LEU Chi-restraints excluded: chain R residue 1116 VAL Chi-restraints excluded: chain R residue 1165 GLN Chi-restraints excluded: chain R residue 1203 ASP Chi-restraints excluded: chain R residue 1238 VAL Chi-restraints excluded: chain U residue 58 ASP Chi-restraints excluded: chain U residue 63 LEU Chi-restraints excluded: chain U residue 99 ASP Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 143 THR Chi-restraints excluded: chain U residue 223 ILE Chi-restraints excluded: chain U residue 240 SER Chi-restraints excluded: chain U residue 259 ASN Chi-restraints excluded: chain U residue 299 ASN Chi-restraints excluded: chain U residue 327 ILE Chi-restraints excluded: chain U residue 382 ILE Chi-restraints excluded: chain U residue 401 ASP Chi-restraints excluded: chain U residue 404 ASP Chi-restraints excluded: chain U residue 405 PHE Chi-restraints excluded: chain U residue 434 VAL Chi-restraints excluded: chain U residue 447 GLU Chi-restraints excluded: chain U residue 461 MET Chi-restraints excluded: chain U residue 488 HIS Chi-restraints excluded: chain U residue 490 ASP Chi-restraints excluded: chain U residue 582 SER Chi-restraints excluded: chain U residue 617 GLU Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 688 LYS Chi-restraints excluded: chain U residue 700 PHE Chi-restraints excluded: chain U residue 729 LEU Chi-restraints excluded: chain a residue 256 VAL Chi-restraints excluded: chain a residue 294 SER Chi-restraints excluded: chain a residue 305 VAL Chi-restraints excluded: chain a residue 308 THR Chi-restraints excluded: chain a residue 314 VAL Chi-restraints excluded: chain a residue 366 VAL Chi-restraints excluded: chain a residue 393 SER Chi-restraints excluded: chain a residue 416 VAL Chi-restraints excluded: chain a residue 444 MET Chi-restraints excluded: chain a residue 446 GLU Chi-restraints excluded: chain a residue 450 VAL Chi-restraints excluded: chain a residue 480 GLU Chi-restraints excluded: chain a residue 491 VAL Chi-restraints excluded: chain a residue 493 VAL Chi-restraints excluded: chain a residue 500 SER Chi-restraints excluded: chain a residue 523 MET Chi-restraints excluded: chain a residue 541 VAL Chi-restraints excluded: chain a residue 547 SER Chi-restraints excluded: chain a residue 554 THR Chi-restraints excluded: chain a residue 556 ILE Chi-restraints excluded: chain a residue 557 SER Chi-restraints excluded: chain a residue 578 LEU Chi-restraints excluded: chain a residue 604 VAL Chi-restraints excluded: chain a residue 622 SER Chi-restraints excluded: chain a residue 638 LEU Chi-restraints excluded: chain a residue 670 THR Chi-restraints excluded: chain a residue 719 ILE Chi-restraints excluded: chain a residue 721 TYR Chi-restraints excluded: chain a residue 755 LEU Chi-restraints excluded: chain a residue 802 LEU Chi-restraints excluded: chain a residue 845 THR Chi-restraints excluded: chain a residue 888 SER Chi-restraints excluded: chain a residue 922 VAL Chi-restraints excluded: chain a residue 945 VAL Chi-restraints excluded: chain a residue 950 ASP Chi-restraints excluded: chain a residue 983 LEU Chi-restraints excluded: chain a residue 1002 GLN Chi-restraints excluded: chain a residue 1057 SER Chi-restraints excluded: chain a residue 1066 VAL Chi-restraints excluded: chain a residue 1170 ILE Chi-restraints excluded: chain a residue 1171 THR Chi-restraints excluded: chain a residue 1182 VAL Chi-restraints excluded: chain a residue 1185 SER Chi-restraints excluded: chain a residue 1189 ASP Chi-restraints excluded: chain a residue 1199 ILE Chi-restraints excluded: chain a residue 1229 VAL Chi-restraints excluded: chain a residue 1253 LEU Chi-restraints excluded: chain a residue 1260 TYR Chi-restraints excluded: chain a residue 1268 THR Chi-restraints excluded: chain a residue 1274 VAL Chi-restraints excluded: chain b residue 219 HIS Chi-restraints excluded: chain b residue 269 VAL Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 336 LYS Chi-restraints excluded: chain b residue 338 LEU Chi-restraints excluded: chain b residue 361 MET Chi-restraints excluded: chain b residue 393 SER Chi-restraints excluded: chain b residue 416 VAL Chi-restraints excluded: chain b residue 423 VAL Chi-restraints excluded: chain b residue 425 SER Chi-restraints excluded: chain b residue 444 MET Chi-restraints excluded: chain b residue 480 GLU Chi-restraints excluded: chain b residue 519 ILE Chi-restraints excluded: chain b residue 522 VAL Chi-restraints excluded: chain b residue 530 THR Chi-restraints excluded: chain b residue 604 VAL Chi-restraints excluded: chain b residue 610 ASP Chi-restraints excluded: chain b residue 620 VAL Chi-restraints excluded: chain b residue 622 SER Chi-restraints excluded: chain b residue 661 THR Chi-restraints excluded: chain b residue 670 THR Chi-restraints excluded: chain b residue 680 THR Chi-restraints excluded: chain b residue 695 SER Chi-restraints excluded: chain b residue 723 THR Chi-restraints excluded: chain b residue 726 VAL Chi-restraints excluded: chain b residue 754 THR Chi-restraints excluded: chain b residue 802 LEU Chi-restraints excluded: chain b residue 818 GLU Chi-restraints excluded: chain b residue 833 VAL Chi-restraints excluded: chain b residue 850 THR Chi-restraints excluded: chain b residue 864 LEU Chi-restraints excluded: chain b residue 866 THR Chi-restraints excluded: chain b residue 878 ASP Chi-restraints excluded: chain b residue 922 VAL Chi-restraints excluded: chain b residue 926 GLU Chi-restraints excluded: chain b residue 945 VAL Chi-restraints excluded: chain b residue 988 LEU Chi-restraints excluded: chain b residue 1064 ASP Chi-restraints excluded: chain b residue 1080 ASP Chi-restraints excluded: chain b residue 1084 SER Chi-restraints excluded: chain b residue 1093 MET Chi-restraints excluded: chain b residue 1127 ASP Chi-restraints excluded: chain b residue 1212 THR Chi-restraints excluded: chain b residue 1243 THR Chi-restraints excluded: chain c residue 236 SER Chi-restraints excluded: chain c residue 251 ASP Chi-restraints excluded: chain c residue 252 THR Chi-restraints excluded: chain c residue 262 LEU Chi-restraints excluded: chain c residue 287 THR Chi-restraints excluded: chain c residue 298 GLU Chi-restraints excluded: chain c residue 322 VAL Chi-restraints excluded: chain c residue 333 HIS Chi-restraints excluded: chain c residue 336 LYS Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 346 VAL Chi-restraints excluded: chain c residue 376 THR Chi-restraints excluded: chain c residue 425 SER Chi-restraints excluded: chain c residue 457 LEU Chi-restraints excluded: chain c residue 493 VAL Chi-restraints excluded: chain c residue 520 ILE Chi-restraints excluded: chain c residue 536 LEU Chi-restraints excluded: chain c residue 543 LEU Chi-restraints excluded: chain c residue 547 SER Chi-restraints excluded: chain c residue 549 LEU Chi-restraints excluded: chain c residue 638 LEU Chi-restraints excluded: chain c residue 680 THR Chi-restraints excluded: chain c residue 725 ASN Chi-restraints excluded: chain c residue 731 ASN Chi-restraints excluded: chain c residue 751 THR Chi-restraints excluded: chain c residue 755 LEU Chi-restraints excluded: chain c residue 822 ILE Chi-restraints excluded: chain c residue 840 ARG Chi-restraints excluded: chain c residue 858 THR Chi-restraints excluded: chain c residue 859 GLN Chi-restraints excluded: chain c residue 863 SER Chi-restraints excluded: chain c residue 922 VAL Chi-restraints excluded: chain c residue 938 ILE Chi-restraints excluded: chain c residue 1008 THR Chi-restraints excluded: chain c residue 1019 VAL Chi-restraints excluded: chain c residue 1027 THR Chi-restraints excluded: chain c residue 1045 ILE Chi-restraints excluded: chain c residue 1050 VAL Chi-restraints excluded: chain c residue 1118 ASN Chi-restraints excluded: chain c residue 1119 THR Chi-restraints excluded: chain c residue 1123 ASN Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1185 SER Chi-restraints excluded: chain c residue 1200 ILE Chi-restraints excluded: chain c residue 1215 SER Chi-restraints excluded: chain c residue 1229 VAL Chi-restraints excluded: chain c residue 1239 ASP Chi-restraints excluded: chain c residue 1271 VAL Chi-restraints excluded: chain d residue 219 HIS Chi-restraints excluded: chain d residue 224 ILE Chi-restraints excluded: chain d residue 252 THR Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 276 VAL Chi-restraints excluded: chain d residue 302 SER Chi-restraints excluded: chain d residue 306 VAL Chi-restraints excluded: chain d residue 366 VAL Chi-restraints excluded: chain d residue 405 ILE Chi-restraints excluded: chain d residue 409 THR Chi-restraints excluded: chain d residue 413 THR Chi-restraints excluded: chain d residue 417 SER Chi-restraints excluded: chain d residue 425 SER Chi-restraints excluded: chain d residue 441 ASN Chi-restraints excluded: chain d residue 460 SER Chi-restraints excluded: chain d residue 474 ILE Chi-restraints excluded: chain d residue 480 GLU Chi-restraints excluded: chain d residue 505 MET Chi-restraints excluded: chain d residue 522 VAL Chi-restraints excluded: chain d residue 541 VAL Chi-restraints excluded: chain d residue 557 SER Chi-restraints excluded: chain d residue 563 VAL Chi-restraints excluded: chain d residue 571 LEU Chi-restraints excluded: chain d residue 607 VAL Chi-restraints excluded: chain d residue 624 GLU Chi-restraints excluded: chain d residue 638 LEU Chi-restraints excluded: chain d residue 690 ASN Chi-restraints excluded: chain d residue 697 ILE Chi-restraints excluded: chain d residue 750 VAL Chi-restraints excluded: chain d residue 751 THR Chi-restraints excluded: chain d residue 754 THR Chi-restraints excluded: chain d residue 806 MET Chi-restraints excluded: chain d residue 850 THR Chi-restraints excluded: chain d residue 857 ILE Chi-restraints excluded: chain d residue 858 THR Chi-restraints excluded: chain d residue 859 GLN Chi-restraints excluded: chain d residue 863 SER Chi-restraints excluded: chain d residue 871 VAL Chi-restraints excluded: chain d residue 930 THR Chi-restraints excluded: chain d residue 969 VAL Chi-restraints excluded: chain d residue 975 THR Chi-restraints excluded: chain d residue 989 SER Chi-restraints excluded: chain d residue 1040 ILE Chi-restraints excluded: chain d residue 1044 ASP Chi-restraints excluded: chain d residue 1070 ASP Chi-restraints excluded: chain d residue 1105 GLU Chi-restraints excluded: chain d residue 1118 ASN Chi-restraints excluded: chain d residue 1141 MET Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1185 SER Chi-restraints excluded: chain d residue 1186 SER Chi-restraints excluded: chain d residue 1189 ASP Chi-restraints excluded: chain d residue 1191 SER Chi-restraints excluded: chain d residue 1209 LEU Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 272 VAL Chi-restraints excluded: chain e residue 276 VAL Chi-restraints excluded: chain e residue 287 THR Chi-restraints excluded: chain e residue 343 THR Chi-restraints excluded: chain e residue 353 MET Chi-restraints excluded: chain e residue 375 HIS Chi-restraints excluded: chain e residue 376 THR Chi-restraints excluded: chain e residue 444 MET Chi-restraints excluded: chain e residue 480 GLU Chi-restraints excluded: chain e residue 531 VAL Chi-restraints excluded: chain e residue 550 GLN Chi-restraints excluded: chain e residue 557 SER Chi-restraints excluded: chain e residue 559 THR Chi-restraints excluded: chain e residue 607 VAL Chi-restraints excluded: chain e residue 619 SER Chi-restraints excluded: chain e residue 620 VAL Chi-restraints excluded: chain e residue 638 LEU Chi-restraints excluded: chain e residue 651 THR Chi-restraints excluded: chain e residue 668 ILE Chi-restraints excluded: chain e residue 670 THR Chi-restraints excluded: chain e residue 680 THR Chi-restraints excluded: chain e residue 752 THR Chi-restraints excluded: chain e residue 822 ILE Chi-restraints excluded: chain e residue 826 LEU Chi-restraints excluded: chain e residue 858 THR Chi-restraints excluded: chain e residue 886 LEU Chi-restraints excluded: chain e residue 933 THR Chi-restraints excluded: chain e residue 935 VAL Chi-restraints excluded: chain e residue 1008 THR Chi-restraints excluded: chain e residue 1027 THR Chi-restraints excluded: chain e residue 1044 ASP Chi-restraints excluded: chain e residue 1045 ILE Chi-restraints excluded: chain e residue 1141 MET Chi-restraints excluded: chain e residue 1161 ASN Chi-restraints excluded: chain e residue 1171 THR Chi-restraints excluded: chain e residue 1175 ILE Chi-restraints excluded: chain e residue 1189 ASP Chi-restraints excluded: chain e residue 1202 THR Chi-restraints excluded: chain e residue 1229 VAL Chi-restraints excluded: chain e residue 1247 LEU Chi-restraints excluded: chain e residue 1251 VAL Chi-restraints excluded: chain e residue 1255 ASN Chi-restraints excluded: chain e residue 1256 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1969 random chunks: chunk 1726 optimal weight: 2.9990 chunk 1818 optimal weight: 7.9990 chunk 1658 optimal weight: 10.0000 chunk 1768 optimal weight: 5.9990 chunk 1817 optimal weight: 1.9990 chunk 1064 optimal weight: 6.9990 chunk 770 optimal weight: 8.9990 chunk 1388 optimal weight: 10.0000 chunk 542 optimal weight: 8.9990 chunk 1598 optimal weight: 1.9990 chunk 1672 optimal weight: 1.9990 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 109 GLN 1 138 ASN 2 75 ASN 3 63 GLN 3 119 GLN ** 3 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 996 GLN A1233 ASN B 558 ASN ** B 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 917 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 704 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 774 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1000 GLN ** C1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 710 HIS D 929 GLN D1233 ASN D1246 GLN ** E 533 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 919 GLN E1000 GLN H 223 HIS ** H 535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 549 GLN ** H 797 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 572 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 791 ASN ** J1211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 347 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1079 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K1211 GLN L 232 HIS ** L 736 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L1202 GLN ** L1259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1021 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 536 ASN ** U 666 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 234 GLN ** a 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 533 GLN a 558 ASN ** a1205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 241 ASN ** c 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c1123 ASN ** d 199 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 787 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d1118 ASN d1255 ASN ** e 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 731 ASN e 787 GLN ** e1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8339 moved from start: 0.5247 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.072 160333 Z= 0.220 Angle : 0.637 15.628 219147 Z= 0.318 Chirality : 0.045 0.328 24832 Planarity : 0.005 0.084 28315 Dihedral : 5.683 172.311 21890 Min Nonbonded Distance : 2.058 Molprobity Statistics. All-atom Clashscore : 11.31 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.61 % Favored : 95.38 % Rotamer: Outliers : 4.82 % Allowed : 24.05 % Favored : 71.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.20 (0.06), residues: 19709 helix: 1.47 (0.07), residues: 6552 sheet: -0.55 (0.10), residues: 2634 loop : -1.07 (0.06), residues: 10523 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP L1130 HIS 0.012 0.001 HIS c 360 PHE 0.042 0.001 PHE B 588 TYR 0.043 0.001 TYR J 31 ARG 0.014 0.001 ARG R 122 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4737 residues out of total 17307 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 834 poor density : 3903 time to evaluate : 11.540 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 135 ARG cc_start: 0.8658 (mtm-85) cc_final: 0.8372 (mtm-85) REVERT: 2 74 LYS cc_start: 0.9232 (ttpt) cc_final: 0.8804 (ttpt) REVERT: 2 97 GLU cc_start: 0.8892 (tm-30) cc_final: 0.8365 (tm-30) REVERT: 2 101 GLU cc_start: 0.7636 (mt-10) cc_final: 0.7335 (mt-10) REVERT: 3 68 SER cc_start: 0.9166 (m) cc_final: 0.8843 (t) REVERT: 3 101 GLU cc_start: 0.8156 (mt-10) cc_final: 0.7936 (tt0) REVERT: 3 111 LYS cc_start: 0.8465 (tttp) cc_final: 0.8111 (ttmt) REVERT: 3 164 LYS cc_start: 0.9443 (OUTLIER) cc_final: 0.9083 (mtmm) REVERT: 4 9 LYS cc_start: 0.7212 (ttmt) cc_final: 0.6973 (ttmt) REVERT: 4 54 LYS cc_start: 0.9007 (tptm) cc_final: 0.8657 (mmmm) REVERT: 4 88 LYS cc_start: 0.9097 (ptmt) cc_final: 0.8798 (ptmt) REVERT: 4 111 LYS cc_start: 0.7424 (tptt) cc_final: 0.6969 (tptt) REVERT: 4 129 ASN cc_start: 0.8989 (p0) cc_final: 0.8418 (p0) REVERT: 4 164 LYS cc_start: 0.8797 (ttmm) cc_final: 0.8330 (mtpt) REVERT: 4 165 HIS cc_start: 0.7613 (OUTLIER) cc_final: 0.7155 (m-70) REVERT: 5 53 TYR cc_start: 0.8471 (t80) cc_final: 0.8262 (t80) REVERT: 5 109 GLN cc_start: 0.9041 (tp40) cc_final: 0.8675 (tp40) REVERT: 5 112 ASP cc_start: 0.8378 (m-30) cc_final: 0.8149 (m-30) REVERT: A 533 GLN cc_start: 0.8062 (tm-30) cc_final: 0.7613 (tm-30) REVERT: A 581 LEU cc_start: 0.9301 (OUTLIER) cc_final: 0.8970 (tp) REVERT: A 746 GLN cc_start: 0.7564 (mm-40) cc_final: 0.7213 (mm-40) REVERT: A 758 THR cc_start: 0.9528 (OUTLIER) cc_final: 0.9159 (p) REVERT: A 794 ARG cc_start: 0.8613 (mmm-85) cc_final: 0.8337 (mtt90) REVERT: A 799 LYS cc_start: 0.9101 (OUTLIER) cc_final: 0.8885 (mtpt) REVERT: A 806 MET cc_start: 0.8315 (mmm) cc_final: 0.8109 (mmm) REVERT: A 895 LEU cc_start: 0.8781 (OUTLIER) cc_final: 0.8475 (pt) REVERT: A 1014 GLU cc_start: 0.5207 (tp30) cc_final: 0.3812 (mm-30) REVERT: B 488 GLN cc_start: 0.8646 (OUTLIER) cc_final: 0.8055 (mt0) REVERT: B 554 THR cc_start: 0.8868 (p) cc_final: 0.8495 (t) REVERT: B 558 ASN cc_start: 0.8149 (m-40) cc_final: 0.7944 (m110) REVERT: B 679 SER cc_start: 0.8557 (m) cc_final: 0.8323 (t) REVERT: B 715 ASN cc_start: 0.8460 (OUTLIER) cc_final: 0.8177 (p0) REVERT: B 1109 ILE cc_start: 0.9536 (OUTLIER) cc_final: 0.9211 (mt) REVERT: B 1171 THR cc_start: 0.8873 (OUTLIER) cc_final: 0.8370 (p) REVERT: C 342 GLU cc_start: 0.8162 (pp20) cc_final: 0.7790 (pp20) REVERT: C 401 LYS cc_start: 0.8545 (pttp) cc_final: 0.8301 (pttm) REVERT: C 411 MET cc_start: 0.8041 (ttt) cc_final: 0.7543 (ttt) REVERT: C 429 ASN cc_start: 0.8732 (t0) cc_final: 0.8384 (t0) REVERT: C 438 GLN cc_start: 0.8449 (tp40) cc_final: 0.8130 (tp40) REVERT: C 518 GLN cc_start: 0.8975 (tp40) cc_final: 0.8678 (mm-40) REVERT: C 582 ARG cc_start: 0.5768 (tpp80) cc_final: 0.5549 (mmt180) REVERT: C 656 MET cc_start: 0.7208 (mtp) cc_final: 0.6843 (mtp) REVERT: C 988 LEU cc_start: 0.9268 (OUTLIER) cc_final: 0.8921 (mm) REVERT: C 1009 PHE cc_start: 0.8263 (m-10) cc_final: 0.7912 (m-80) REVERT: C 1110 PHE cc_start: 0.8833 (OUTLIER) cc_final: 0.8371 (m-10) REVERT: C 1147 MET cc_start: 0.8637 (tmm) cc_final: 0.8322 (tmm) REVERT: C 1203 GLU cc_start: 0.7989 (pm20) cc_final: 0.7733 (pm20) REVERT: C 1213 ASN cc_start: 0.8644 (m-40) cc_final: 0.8166 (m110) REVERT: D 340 ASN cc_start: 0.8686 (m-40) cc_final: 0.8443 (m110) REVERT: D 757 PHE cc_start: 0.8685 (m-80) cc_final: 0.8332 (m-10) REVERT: D 787 GLN cc_start: 0.8577 (OUTLIER) cc_final: 0.8373 (tp40) REVERT: D 806 MET cc_start: 0.8195 (mmm) cc_final: 0.7787 (mmm) REVERT: D 926 GLU cc_start: 0.8190 (tp30) cc_final: 0.7657 (tp30) REVERT: D 1044 ASP cc_start: 0.7495 (p0) cc_final: 0.7171 (p0) REVERT: D 1064 ASP cc_start: 0.6703 (OUTLIER) cc_final: 0.6159 (p0) REVERT: D 1213 ASN cc_start: 0.8568 (m110) cc_final: 0.8271 (m110) REVERT: E 537 GLN cc_start: 0.8457 (tp40) cc_final: 0.8131 (tp40) REVERT: E 552 ASP cc_start: 0.8069 (t70) cc_final: 0.7857 (t70) REVERT: E 846 MET cc_start: 0.8027 (tmm) cc_final: 0.6955 (tmm) REVERT: E 1015 MET cc_start: 0.8241 (tpp) cc_final: 0.7714 (tpt) REVERT: E 1101 MET cc_start: 0.4060 (pmm) cc_final: 0.3609 (pmm) REVERT: E 1237 ASN cc_start: 0.8991 (t0) cc_final: 0.8759 (t0) REVERT: E 1247 LEU cc_start: 0.8430 (OUTLIER) cc_final: 0.8177 (tt) REVERT: H 106 TYR cc_start: 0.7317 (m-80) cc_final: 0.6952 (m-80) REVERT: H 191 ASP cc_start: 0.8322 (p0) cc_final: 0.8097 (p0) REVERT: H 349 ARG cc_start: 0.2695 (mtt180) cc_final: 0.2300 (mtt90) REVERT: H 379 MET cc_start: 0.8288 (mmt) cc_final: 0.7890 (mmt) REVERT: H 559 ILE cc_start: 0.8901 (mm) cc_final: 0.8600 (tt) REVERT: H 577 ASP cc_start: 0.7287 (t0) cc_final: 0.7024 (t0) REVERT: H 639 MET cc_start: 0.6490 (ttt) cc_final: 0.6122 (ttt) REVERT: H 698 ASP cc_start: 0.7527 (OUTLIER) cc_final: 0.7213 (m-30) REVERT: H 809 MET cc_start: 0.8390 (OUTLIER) cc_final: 0.7719 (mpp) REVERT: H 1016 MET cc_start: 0.7707 (tpp) cc_final: 0.7242 (mmt) REVERT: H 1052 VAL cc_start: 0.7949 (t) cc_final: 0.7618 (t) REVERT: H 1101 MET cc_start: 0.8821 (tpp) cc_final: 0.8413 (mmm) REVERT: I 175 MET cc_start: 0.8645 (mmm) cc_final: 0.8210 (mmm) REVERT: I 349 ARG cc_start: 0.8344 (mtp180) cc_final: 0.7694 (mtt180) REVERT: I 413 MET cc_start: 0.8256 (mmm) cc_final: 0.8027 (mmt) REVERT: I 571 TYR cc_start: 0.7462 (m-80) cc_final: 0.7126 (m-10) REVERT: I 718 ASN cc_start: 0.7952 (m110) cc_final: 0.7651 (m-40) REVERT: I 759 SER cc_start: 0.8556 (t) cc_final: 0.8108 (p) REVERT: I 837 LEU cc_start: 0.8836 (OUTLIER) cc_final: 0.8549 (mm) REVERT: I 869 GLU cc_start: 0.7378 (tt0) cc_final: 0.7065 (tt0) REVERT: I 958 GLU cc_start: 0.7156 (mm-30) cc_final: 0.6899 (mm-30) REVERT: I 1135 ASP cc_start: 0.5469 (OUTLIER) cc_final: 0.4963 (t0) REVERT: I 1154 MET cc_start: 0.7350 (mmm) cc_final: 0.6309 (mmm) REVERT: J 71 GLN cc_start: 0.7653 (mp10) cc_final: 0.7208 (mp10) REVERT: J 162 GLU cc_start: 0.7403 (tm-30) cc_final: 0.7087 (tm-30) REVERT: J 262 GLU cc_start: 0.8039 (tm-30) cc_final: 0.7700 (tm-30) REVERT: J 533 TRP cc_start: 0.8779 (t60) cc_final: 0.8415 (t60) REVERT: J 734 VAL cc_start: 0.9220 (t) cc_final: 0.8913 (m) REVERT: J 921 VAL cc_start: 0.9245 (t) cc_final: 0.9039 (p) REVERT: J 1019 MET cc_start: 0.6849 (OUTLIER) cc_final: 0.6485 (mmt) REVERT: K 94 LYS cc_start: 0.8803 (ttpt) cc_final: 0.8218 (tttt) REVERT: K 106 TYR cc_start: 0.8480 (m-80) cc_final: 0.8130 (m-80) REVERT: K 582 VAL cc_start: 0.9071 (OUTLIER) cc_final: 0.8734 (p) REVERT: K 745 GLU cc_start: 0.7487 (tp30) cc_final: 0.6735 (tp30) REVERT: K 904 ASP cc_start: 0.8856 (OUTLIER) cc_final: 0.8322 (p0) REVERT: K 989 ARG cc_start: 0.8489 (OUTLIER) cc_final: 0.8041 (mtp180) REVERT: K 1019 MET cc_start: 0.8059 (mmm) cc_final: 0.7755 (mmm) REVERT: K 1072 MET cc_start: 0.7931 (mmm) cc_final: 0.7628 (mmm) REVERT: K 1079 GLN cc_start: 0.6475 (OUTLIER) cc_final: 0.6016 (pp30) REVERT: K 1101 MET cc_start: 0.8917 (tpt) cc_final: 0.8710 (mmm) REVERT: K 1130 TRP cc_start: 0.7500 (m-10) cc_final: 0.7054 (m-10) REVERT: K 1182 VAL cc_start: 0.5144 (OUTLIER) cc_final: 0.4869 (m) REVERT: L 47 ARG cc_start: 0.8417 (OUTLIER) cc_final: 0.7267 (ptp90) REVERT: L 86 MET cc_start: 0.8573 (tpp) cc_final: 0.8279 (tpp) REVERT: L 131 ASP cc_start: 0.8093 (t0) cc_final: 0.7749 (t0) REVERT: L 197 LYS cc_start: 0.8737 (mtmm) cc_final: 0.8536 (mtmm) REVERT: L 349 ARG cc_start: 0.5664 (mtt180) cc_final: 0.5432 (mtt180) REVERT: L 507 ARG cc_start: 0.7194 (OUTLIER) cc_final: 0.6934 (mpt-90) REVERT: L 744 TYR cc_start: 0.8563 (p90) cc_final: 0.8163 (p90) REVERT: L 889 MET cc_start: 0.8638 (mmp) cc_final: 0.8419 (mmp) REVERT: L 963 MET cc_start: 0.5454 (OUTLIER) cc_final: 0.5216 (mtt) REVERT: R 28 GLU cc_start: 0.7699 (mm-30) cc_final: 0.7419 (mm-30) REVERT: R 120 GLU cc_start: 0.7797 (tm-30) cc_final: 0.7577 (tm-30) REVERT: R 320 TYR cc_start: 0.8259 (m-10) cc_final: 0.7818 (m-10) REVERT: R 565 GLU cc_start: 0.6119 (OUTLIER) cc_final: 0.5246 (pt0) REVERT: R 586 ILE cc_start: 0.9344 (mm) cc_final: 0.9014 (mm) REVERT: R 804 GLU cc_start: 0.8551 (pp20) cc_final: 0.8160 (pp20) REVERT: R 1029 GLU cc_start: 0.8158 (pp20) cc_final: 0.7003 (pp20) REVERT: R 1030 GLU cc_start: 0.7990 (mm-30) cc_final: 0.7616 (mm-30) REVERT: U 41 ASP cc_start: 0.6404 (t0) cc_final: 0.6025 (t70) REVERT: U 45 ASP cc_start: 0.8291 (m-30) cc_final: 0.7961 (m-30) REVERT: U 147 ASN cc_start: 0.8841 (m110) cc_final: 0.8410 (m110) REVERT: U 368 CYS cc_start: 0.7602 (p) cc_final: 0.6992 (m) REVERT: U 437 MET cc_start: 0.8194 (mmm) cc_final: 0.7891 (mmm) REVERT: U 446 ASP cc_start: 0.7779 (p0) cc_final: 0.7454 (p0) REVERT: U 450 GLU cc_start: 0.8021 (mt-10) cc_final: 0.7695 (mt-10) REVERT: U 457 GLU cc_start: 0.7976 (tm-30) cc_final: 0.7623 (tm-30) REVERT: U 604 LYS cc_start: 0.7544 (mttt) cc_final: 0.6991 (tttt) REVERT: U 657 GLU cc_start: 0.7697 (tm-30) cc_final: 0.7252 (tm-30) REVERT: U 666 GLN cc_start: 0.7941 (tm-30) cc_final: 0.7385 (tm-30) REVERT: a 251 ASP cc_start: 0.7656 (t0) cc_final: 0.7363 (t0) REVERT: a 446 GLU cc_start: 0.7643 (OUTLIER) cc_final: 0.7167 (pp20) REVERT: a 472 MET cc_start: 0.8751 (ttm) cc_final: 0.8359 (ttm) REVERT: a 533 GLN cc_start: 0.8405 (OUTLIER) cc_final: 0.7987 (tp40) REVERT: a 554 THR cc_start: 0.8732 (OUTLIER) cc_final: 0.8475 (t) REVERT: a 664 MET cc_start: 0.8301 (mmm) cc_final: 0.7670 (mmt) REVERT: a 946 ASP cc_start: 0.6775 (p0) cc_final: 0.6417 (p0) REVERT: a 1087 MET cc_start: 0.3932 (mmp) cc_final: 0.2205 (mmm) REVERT: a 1093 MET cc_start: 0.8122 (mmm) cc_final: 0.7546 (mmm) REVERT: a 1189 ASP cc_start: 0.8462 (OUTLIER) cc_final: 0.7962 (p0) REVERT: b 329 GLU cc_start: 0.7858 (tp30) cc_final: 0.7652 (tp30) REVERT: b 364 GLU cc_start: 0.8072 (mt-10) cc_final: 0.7798 (mt-10) REVERT: b 530 THR cc_start: 0.8972 (OUTLIER) cc_final: 0.8673 (t) REVERT: b 627 TRP cc_start: 0.8776 (m100) cc_final: 0.8352 (m100) REVERT: b 664 MET cc_start: 0.7226 (mmp) cc_final: 0.7001 (mmp) REVERT: b 674 ARG cc_start: 0.8530 (mmt-90) cc_final: 0.8160 (mmt-90) REVERT: b 723 THR cc_start: 0.8993 (OUTLIER) cc_final: 0.8781 (p) REVERT: b 850 THR cc_start: 0.8931 (OUTLIER) cc_final: 0.8717 (m) REVERT: b 859 GLN cc_start: 0.8380 (mm-40) cc_final: 0.8082 (mm-40) REVERT: b 903 ASP cc_start: 0.8592 (t0) cc_final: 0.8264 (t0) REVERT: b 926 GLU cc_start: 0.7533 (OUTLIER) cc_final: 0.7246 (tp30) REVERT: b 1044 ASP cc_start: 0.7495 (p0) cc_final: 0.7081 (p0) REVERT: b 1064 ASP cc_start: 0.6684 (OUTLIER) cc_final: 0.5483 (m-30) REVERT: b 1227 ILE cc_start: 0.9206 (mm) cc_final: 0.8990 (mm) REVERT: b 1254 TYR cc_start: 0.8590 (t80) cc_final: 0.8021 (t80) REVERT: c 262 LEU cc_start: 0.8831 (OUTLIER) cc_final: 0.8601 (pp) REVERT: c 279 ASP cc_start: 0.7046 (m-30) cc_final: 0.6376 (m-30) REVERT: c 400 GLU cc_start: 0.5389 (tt0) cc_final: 0.5092 (tt0) REVERT: c 451 PHE cc_start: 0.8668 (m-80) cc_final: 0.8005 (m-10) REVERT: c 471 ARG cc_start: 0.8208 (mtp180) cc_final: 0.8000 (ttt90) REVERT: c 518 GLN cc_start: 0.8789 (tp40) cc_final: 0.8568 (tp-100) REVERT: c 595 LEU cc_start: 0.9584 (mp) cc_final: 0.9364 (mt) REVERT: c 632 LEU cc_start: 0.9061 (tt) cc_final: 0.8825 (tt) REVERT: c 636 LEU cc_start: 0.9430 (mt) cc_final: 0.9180 (mt) REVERT: c 638 LEU cc_start: 0.9115 (OUTLIER) cc_final: 0.8846 (mp) REVERT: c 650 MET cc_start: 0.8908 (mmm) cc_final: 0.8450 (mmm) REVERT: c 840 ARG cc_start: 0.8310 (OUTLIER) cc_final: 0.7582 (ttm170) REVERT: c 859 GLN cc_start: 0.8287 (OUTLIER) cc_final: 0.7914 (mm-40) REVERT: c 994 MET cc_start: 0.8031 (ppp) cc_final: 0.7574 (ppp) REVERT: c 1059 LEU cc_start: 0.8616 (OUTLIER) cc_final: 0.8383 (mm) REVERT: c 1118 ASN cc_start: 0.9218 (OUTLIER) cc_final: 0.8872 (p0) REVERT: c 1243 THR cc_start: 0.8761 (OUTLIER) cc_final: 0.8393 (t) REVERT: d 406 MET cc_start: 0.8817 (mtm) cc_final: 0.8318 (mtp) REVERT: d 444 MET cc_start: 0.8666 (ttp) cc_final: 0.8334 (ttt) REVERT: d 471 ARG cc_start: 0.5877 (mtt-85) cc_final: 0.5449 (ttt90) REVERT: d 474 ILE cc_start: 0.8077 (OUTLIER) cc_final: 0.7622 (tp) REVERT: d 485 GLU cc_start: 0.8507 (tp30) cc_final: 0.8264 (tp30) REVERT: d 564 SER cc_start: 0.8564 (t) cc_final: 0.8341 (p) REVERT: d 571 LEU cc_start: 0.8776 (OUTLIER) cc_final: 0.8563 (tt) REVERT: d 674 ARG cc_start: 0.7985 (mmm-85) cc_final: 0.7775 (mmm-85) REVERT: d 777 ASP cc_start: 0.7523 (m-30) cc_final: 0.7065 (m-30) REVERT: d 886 LEU cc_start: 0.9301 (tt) cc_final: 0.9074 (tt) REVERT: d 981 ASP cc_start: 0.7953 (t0) cc_final: 0.7741 (t0) REVERT: d 1116 GLN cc_start: 0.8523 (tt0) cc_final: 0.8239 (tt0) REVERT: d 1150 TYR cc_start: 0.8889 (m-80) cc_final: 0.8098 (m-80) REVERT: d 1262 TYR cc_start: 0.8613 (m-10) cc_final: 0.8129 (m-10) REVERT: e 336 LYS cc_start: 0.8887 (ttpp) cc_final: 0.8580 (tmmt) REVERT: e 411 MET cc_start: 0.8255 (tmm) cc_final: 0.7935 (ttt) REVERT: e 429 ASN cc_start: 0.8291 (p0) cc_final: 0.7997 (p0) REVERT: e 818 GLU cc_start: 0.6527 (mt-10) cc_final: 0.5921 (mt-10) REVERT: e 901 TYR cc_start: 0.8257 (m-80) cc_final: 0.7075 (m-80) REVERT: e 967 GLU cc_start: 0.8258 (tp30) cc_final: 0.8007 (tp30) REVERT: e 1000 GLN cc_start: 0.8612 (pm20) cc_final: 0.7666 (pt0) REVERT: e 1044 ASP cc_start: 0.8250 (OUTLIER) cc_final: 0.7792 (p0) REVERT: e 1064 ASP cc_start: 0.8167 (OUTLIER) cc_final: 0.7056 (m-30) REVERT: e 1087 MET cc_start: 0.7852 (mmm) cc_final: 0.7594 (mmm) REVERT: e 1101 MET cc_start: 0.8817 (mmm) cc_final: 0.8540 (mmm) REVERT: e 1202 THR cc_start: 0.9385 (OUTLIER) cc_final: 0.9077 (p) REVERT: e 1262 TYR cc_start: 0.8225 (m-10) cc_final: 0.7523 (m-10) outliers start: 834 outliers final: 694 residues processed: 4356 average time/residue: 1.1295 time to fit residues: 8884.2087 Evaluate side-chains 4516 residues out of total 17307 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 744 poor density : 3772 time to evaluate : 11.178 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 63 GLN Chi-restraints excluded: chain 1 residue 67 GLU Chi-restraints excluded: chain 1 residue 92 VAL Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 125 THR Chi-restraints excluded: chain 1 residue 139 VAL Chi-restraints excluded: chain 1 residue 161 ILE Chi-restraints excluded: chain 2 residue 62 VAL Chi-restraints excluded: chain 2 residue 66 THR Chi-restraints excluded: chain 2 residue 71 LEU Chi-restraints excluded: chain 2 residue 75 ASN Chi-restraints excluded: chain 2 residue 92 VAL Chi-restraints excluded: chain 2 residue 106 THR Chi-restraints excluded: chain 2 residue 127 ILE Chi-restraints excluded: chain 2 residue 162 VAL Chi-restraints excluded: chain 3 residue 49 ASN Chi-restraints excluded: chain 3 residue 74 LYS Chi-restraints excluded: chain 3 residue 106 THR Chi-restraints excluded: chain 3 residue 120 VAL Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 3 residue 159 SER Chi-restraints excluded: chain 3 residue 164 LYS Chi-restraints excluded: chain 4 residue 59 ILE Chi-restraints excluded: chain 4 residue 63 GLN Chi-restraints excluded: chain 4 residue 120 VAL Chi-restraints excluded: chain 4 residue 125 THR Chi-restraints excluded: chain 4 residue 146 ASN Chi-restraints excluded: chain 4 residue 161 ILE Chi-restraints excluded: chain 4 residue 165 HIS Chi-restraints excluded: chain 5 residue 8 THR Chi-restraints excluded: chain 5 residue 48 SER Chi-restraints excluded: chain 5 residue 50 CYS Chi-restraints excluded: chain 5 residue 61 SER Chi-restraints excluded: chain 5 residue 63 GLN Chi-restraints excluded: chain 5 residue 68 SER Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 127 ILE Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 244 THR Chi-restraints excluded: chain A residue 249 HIS Chi-restraints excluded: chain A residue 256 VAL Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 353 MET Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 416 VAL Chi-restraints excluded: chain A residue 417 SER Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 479 ILE Chi-restraints excluded: chain A residue 495 SER Chi-restraints excluded: chain A residue 520 ILE Chi-restraints excluded: chain A residue 525 ILE Chi-restraints excluded: chain A residue 527 ASN Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain A residue 547 SER Chi-restraints excluded: chain A residue 549 LEU Chi-restraints excluded: chain A residue 581 LEU Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 600 TYR Chi-restraints excluded: chain A residue 610 ASP Chi-restraints excluded: chain A residue 631 ILE Chi-restraints excluded: chain A residue 632 LEU Chi-restraints excluded: chain A residue 638 LEU Chi-restraints excluded: chain A residue 651 THR Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 738 VAL Chi-restraints excluded: chain A residue 758 THR Chi-restraints excluded: chain A residue 759 ASN Chi-restraints excluded: chain A residue 770 GLU Chi-restraints excluded: chain A residue 799 LYS Chi-restraints excluded: chain A residue 836 VAL Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 888 SER Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 923 ILE Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 938 ILE Chi-restraints excluded: chain A residue 941 THR Chi-restraints excluded: chain A residue 1044 ASP Chi-restraints excluded: chain A residue 1119 THR Chi-restraints excluded: chain A residue 1190 ILE Chi-restraints excluded: chain A residue 1203 GLU Chi-restraints excluded: chain A residue 1216 SER Chi-restraints excluded: chain A residue 1239 ASP Chi-restraints excluded: chain A residue 1243 THR Chi-restraints excluded: chain A residue 1245 ILE Chi-restraints excluded: chain A residue 1255 ASN Chi-restraints excluded: chain B residue 244 THR Chi-restraints excluded: chain B residue 267 LYS Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 304 ILE Chi-restraints excluded: chain B residue 306 VAL Chi-restraints excluded: chain B residue 314 VAL Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 361 MET Chi-restraints excluded: chain B residue 383 THR Chi-restraints excluded: chain B residue 409 THR Chi-restraints excluded: chain B residue 488 GLN Chi-restraints excluded: chain B residue 492 THR Chi-restraints excluded: chain B residue 495 SER Chi-restraints excluded: chain B residue 559 THR Chi-restraints excluded: chain B residue 562 THR Chi-restraints excluded: chain B residue 612 SER Chi-restraints excluded: chain B residue 616 ASP Chi-restraints excluded: chain B residue 624 GLU Chi-restraints excluded: chain B residue 626 LEU Chi-restraints excluded: chain B residue 651 THR Chi-restraints excluded: chain B residue 691 ILE Chi-restraints excluded: chain B residue 715 ASN Chi-restraints excluded: chain B residue 738 VAL Chi-restraints excluded: chain B residue 825 MET Chi-restraints excluded: chain B residue 841 ASP Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 878 ASP Chi-restraints excluded: chain B residue 886 LEU Chi-restraints excluded: chain B residue 938 ILE Chi-restraints excluded: chain B residue 1059 LEU Chi-restraints excluded: chain B residue 1080 ASP Chi-restraints excluded: chain B residue 1087 MET Chi-restraints excluded: chain B residue 1109 ILE Chi-restraints excluded: chain B residue 1170 ILE Chi-restraints excluded: chain B residue 1171 THR Chi-restraints excluded: chain B residue 1203 GLU Chi-restraints excluded: chain B residue 1264 THR Chi-restraints excluded: chain C residue 203 HIS Chi-restraints excluded: chain C residue 219 HIS Chi-restraints excluded: chain C residue 225 SER Chi-restraints excluded: chain C residue 233 VAL Chi-restraints excluded: chain C residue 251 ASP Chi-restraints excluded: chain C residue 288 SER Chi-restraints excluded: chain C residue 306 VAL Chi-restraints excluded: chain C residue 312 SER Chi-restraints excluded: chain C residue 367 LEU Chi-restraints excluded: chain C residue 393 SER Chi-restraints excluded: chain C residue 409 THR Chi-restraints excluded: chain C residue 428 ARG Chi-restraints excluded: chain C residue 431 VAL Chi-restraints excluded: chain C residue 501 VAL Chi-restraints excluded: chain C residue 523 MET Chi-restraints excluded: chain C residue 525 ILE Chi-restraints excluded: chain C residue 538 ASP Chi-restraints excluded: chain C residue 542 LEU Chi-restraints excluded: chain C residue 604 VAL Chi-restraints excluded: chain C residue 610 ASP Chi-restraints excluded: chain C residue 670 THR Chi-restraints excluded: chain C residue 691 ILE Chi-restraints excluded: chain C residue 702 LEU Chi-restraints excluded: chain C residue 723 THR Chi-restraints excluded: chain C residue 754 THR Chi-restraints excluded: chain C residue 758 THR Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 802 LEU Chi-restraints excluded: chain C residue 841 ASP Chi-restraints excluded: chain C residue 847 VAL Chi-restraints excluded: chain C residue 852 GLN Chi-restraints excluded: chain C residue 864 LEU Chi-restraints excluded: chain C residue 922 VAL Chi-restraints excluded: chain C residue 923 ILE Chi-restraints excluded: chain C residue 934 LEU Chi-restraints excluded: chain C residue 938 ILE Chi-restraints excluded: chain C residue 980 SER Chi-restraints excluded: chain C residue 984 LEU Chi-restraints excluded: chain C residue 987 LEU Chi-restraints excluded: chain C residue 988 LEU Chi-restraints excluded: chain C residue 994 MET Chi-restraints excluded: chain C residue 1000 GLN Chi-restraints excluded: chain C residue 1065 LEU Chi-restraints excluded: chain C residue 1110 PHE Chi-restraints excluded: chain C residue 1135 LEU Chi-restraints excluded: chain C residue 1170 ILE Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1189 ASP Chi-restraints excluded: chain C residue 1211 CYS Chi-restraints excluded: chain C residue 1239 ASP Chi-restraints excluded: chain C residue 1243 THR Chi-restraints excluded: chain C residue 1255 ASN Chi-restraints excluded: chain C residue 1256 VAL Chi-restraints excluded: chain C residue 1264 THR Chi-restraints excluded: chain D residue 251 ASP Chi-restraints excluded: chain D residue 252 THR Chi-restraints excluded: chain D residue 353 MET Chi-restraints excluded: chain D residue 359 LEU Chi-restraints excluded: chain D residue 446 GLU Chi-restraints excluded: chain D residue 460 SER Chi-restraints excluded: chain D residue 483 LEU Chi-restraints excluded: chain D residue 492 THR Chi-restraints excluded: chain D residue 502 ASN Chi-restraints excluded: chain D residue 522 VAL Chi-restraints excluded: chain D residue 531 VAL Chi-restraints excluded: chain D residue 532 ILE Chi-restraints excluded: chain D residue 540 SER Chi-restraints excluded: chain D residue 564 SER Chi-restraints excluded: chain D residue 572 SER Chi-restraints excluded: chain D residue 577 ILE Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 620 VAL Chi-restraints excluded: chain D residue 638 LEU Chi-restraints excluded: chain D residue 749 ASN Chi-restraints excluded: chain D residue 751 THR Chi-restraints excluded: chain D residue 776 VAL Chi-restraints excluded: chain D residue 787 GLN Chi-restraints excluded: chain D residue 793 MET Chi-restraints excluded: chain D residue 869 THR Chi-restraints excluded: chain D residue 873 VAL Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 914 VAL Chi-restraints excluded: chain D residue 947 ARG Chi-restraints excluded: chain D residue 984 LEU Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1065 LEU Chi-restraints excluded: chain D residue 1105 GLU Chi-restraints excluded: chain D residue 1127 ASP Chi-restraints excluded: chain D residue 1177 SER Chi-restraints excluded: chain D residue 1184 ILE Chi-restraints excluded: chain D residue 1229 VAL Chi-restraints excluded: chain D residue 1230 GLU Chi-restraints excluded: chain D residue 1235 LEU Chi-restraints excluded: chain D residue 1268 THR Chi-restraints excluded: chain E residue 247 LEU Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 262 LEU Chi-restraints excluded: chain E residue 315 ASP Chi-restraints excluded: chain E residue 333 HIS Chi-restraints excluded: chain E residue 376 THR Chi-restraints excluded: chain E residue 409 THR Chi-restraints excluded: chain E residue 415 ASN Chi-restraints excluded: chain E residue 427 VAL Chi-restraints excluded: chain E residue 445 SER Chi-restraints excluded: chain E residue 450 VAL Chi-restraints excluded: chain E residue 483 LEU Chi-restraints excluded: chain E residue 486 CYS Chi-restraints excluded: chain E residue 493 VAL Chi-restraints excluded: chain E residue 505 MET Chi-restraints excluded: chain E residue 543 LEU Chi-restraints excluded: chain E residue 547 SER Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 586 SER Chi-restraints excluded: chain E residue 595 LEU Chi-restraints excluded: chain E residue 605 THR Chi-restraints excluded: chain E residue 636 LEU Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 650 MET Chi-restraints excluded: chain E residue 661 THR Chi-restraints excluded: chain E residue 679 SER Chi-restraints excluded: chain E residue 738 VAL Chi-restraints excluded: chain E residue 760 GLU Chi-restraints excluded: chain E residue 777 ASP Chi-restraints excluded: chain E residue 822 ILE Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 869 THR Chi-restraints excluded: chain E residue 870 THR Chi-restraints excluded: chain E residue 873 VAL Chi-restraints excluded: chain E residue 922 VAL Chi-restraints excluded: chain E residue 975 THR Chi-restraints excluded: chain E residue 980 SER Chi-restraints excluded: chain E residue 1064 ASP Chi-restraints excluded: chain E residue 1065 LEU Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1105 GLU Chi-restraints excluded: chain E residue 1175 ILE Chi-restraints excluded: chain E residue 1186 SER Chi-restraints excluded: chain E residue 1189 ASP Chi-restraints excluded: chain E residue 1192 SER Chi-restraints excluded: chain E residue 1206 ASP Chi-restraints excluded: chain E residue 1236 THR Chi-restraints excluded: chain E residue 1243 THR Chi-restraints excluded: chain E residue 1247 LEU Chi-restraints excluded: chain E residue 1256 VAL Chi-restraints excluded: chain H residue 22 THR Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 125 SER Chi-restraints excluded: chain H residue 223 HIS Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 356 ASP Chi-restraints excluded: chain H residue 403 ASP Chi-restraints excluded: chain H residue 408 ASP Chi-restraints excluded: chain H residue 420 LEU Chi-restraints excluded: chain H residue 525 ASP Chi-restraints excluded: chain H residue 561 ASP Chi-restraints excluded: chain H residue 586 ASP Chi-restraints excluded: chain H residue 620 THR Chi-restraints excluded: chain H residue 688 SER Chi-restraints excluded: chain H residue 698 ASP Chi-restraints excluded: chain H residue 791 ASN Chi-restraints excluded: chain H residue 809 MET Chi-restraints excluded: chain H residue 816 SER Chi-restraints excluded: chain H residue 825 VAL Chi-restraints excluded: chain H residue 836 ILE Chi-restraints excluded: chain H residue 866 THR Chi-restraints excluded: chain H residue 889 MET Chi-restraints excluded: chain H residue 1036 VAL Chi-restraints excluded: chain H residue 1088 SER Chi-restraints excluded: chain H residue 1141 THR Chi-restraints excluded: chain H residue 1263 VAL Chi-restraints excluded: chain H residue 1285 THR Chi-restraints excluded: chain I residue 84 GLN Chi-restraints excluded: chain I residue 133 LEU Chi-restraints excluded: chain I residue 146 LEU Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 223 HIS Chi-restraints excluded: chain I residue 237 THR Chi-restraints excluded: chain I residue 238 LEU Chi-restraints excluded: chain I residue 285 LEU Chi-restraints excluded: chain I residue 365 THR Chi-restraints excluded: chain I residue 373 ASN Chi-restraints excluded: chain I residue 403 ASP Chi-restraints excluded: chain I residue 431 ILE Chi-restraints excluded: chain I residue 440 ASP Chi-restraints excluded: chain I residue 525 ASP Chi-restraints excluded: chain I residue 535 GLN Chi-restraints excluded: chain I residue 586 ASP Chi-restraints excluded: chain I residue 596 GLU Chi-restraints excluded: chain I residue 650 GLU Chi-restraints excluded: chain I residue 654 VAL Chi-restraints excluded: chain I residue 658 VAL Chi-restraints excluded: chain I residue 717 SER Chi-restraints excluded: chain I residue 830 THR Chi-restraints excluded: chain I residue 837 LEU Chi-restraints excluded: chain I residue 860 CYS Chi-restraints excluded: chain I residue 963 MET Chi-restraints excluded: chain I residue 982 VAL Chi-restraints excluded: chain I residue 995 LEU Chi-restraints excluded: chain I residue 1042 LEU Chi-restraints excluded: chain I residue 1100 THR Chi-restraints excluded: chain I residue 1135 ASP Chi-restraints excluded: chain I residue 1157 VAL Chi-restraints excluded: chain I residue 1178 THR Chi-restraints excluded: chain I residue 1180 THR Chi-restraints excluded: chain J residue 19 GLU Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 98 LEU Chi-restraints excluded: chain J residue 100 ILE Chi-restraints excluded: chain J residue 109 ASP Chi-restraints excluded: chain J residue 143 ILE Chi-restraints excluded: chain J residue 173 LEU Chi-restraints excluded: chain J residue 214 HIS Chi-restraints excluded: chain J residue 235 LEU Chi-restraints excluded: chain J residue 292 VAL Chi-restraints excluded: chain J residue 304 LEU Chi-restraints excluded: chain J residue 389 ASP Chi-restraints excluded: chain J residue 553 ASP Chi-restraints excluded: chain J residue 579 ASP Chi-restraints excluded: chain J residue 648 ASN Chi-restraints excluded: chain J residue 684 LEU Chi-restraints excluded: chain J residue 708 ILE Chi-restraints excluded: chain J residue 728 SER Chi-restraints excluded: chain J residue 751 VAL Chi-restraints excluded: chain J residue 755 THR Chi-restraints excluded: chain J residue 775 ILE Chi-restraints excluded: chain J residue 816 SER Chi-restraints excluded: chain J residue 823 ASP Chi-restraints excluded: chain J residue 836 ILE Chi-restraints excluded: chain J residue 837 LEU Chi-restraints excluded: chain J residue 887 THR Chi-restraints excluded: chain J residue 914 LEU Chi-restraints excluded: chain J residue 942 ILE Chi-restraints excluded: chain J residue 980 THR Chi-restraints excluded: chain J residue 1019 MET Chi-restraints excluded: chain J residue 1240 VAL Chi-restraints excluded: chain K residue 22 THR Chi-restraints excluded: chain K residue 34 LEU Chi-restraints excluded: chain K residue 107 ASN Chi-restraints excluded: chain K residue 125 SER Chi-restraints excluded: chain K residue 136 LEU Chi-restraints excluded: chain K residue 146 LEU Chi-restraints excluded: chain K residue 223 HIS Chi-restraints excluded: chain K residue 238 LEU Chi-restraints excluded: chain K residue 277 THR Chi-restraints excluded: chain K residue 314 LEU Chi-restraints excluded: chain K residue 336 SER Chi-restraints excluded: chain K residue 342 THR Chi-restraints excluded: chain K residue 357 SER Chi-restraints excluded: chain K residue 389 ASP Chi-restraints excluded: chain K residue 413 MET Chi-restraints excluded: chain K residue 440 ASP Chi-restraints excluded: chain K residue 447 VAL Chi-restraints excluded: chain K residue 482 SER Chi-restraints excluded: chain K residue 512 VAL Chi-restraints excluded: chain K residue 518 SER Chi-restraints excluded: chain K residue 582 VAL Chi-restraints excluded: chain K residue 590 ILE Chi-restraints excluded: chain K residue 601 SER Chi-restraints excluded: chain K residue 641 ILE Chi-restraints excluded: chain K residue 751 VAL Chi-restraints excluded: chain K residue 752 LEU Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain K residue 860 CYS Chi-restraints excluded: chain K residue 887 THR Chi-restraints excluded: chain K residue 904 ASP Chi-restraints excluded: chain K residue 914 LEU Chi-restraints excluded: chain K residue 963 MET Chi-restraints excluded: chain K residue 966 LEU Chi-restraints excluded: chain K residue 989 ARG Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain K residue 1028 MET Chi-restraints excluded: chain K residue 1055 CYS Chi-restraints excluded: chain K residue 1079 GLN Chi-restraints excluded: chain K residue 1083 ASN Chi-restraints excluded: chain K residue 1121 SER Chi-restraints excluded: chain K residue 1182 VAL Chi-restraints excluded: chain K residue 1206 VAL Chi-restraints excluded: chain L residue 23 ARG Chi-restraints excluded: chain L residue 47 ARG Chi-restraints excluded: chain L residue 141 THR Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 305 SER Chi-restraints excluded: chain L residue 379 MET Chi-restraints excluded: chain L residue 384 LEU Chi-restraints excluded: chain L residue 415 SER Chi-restraints excluded: chain L residue 494 TYR Chi-restraints excluded: chain L residue 506 LEU Chi-restraints excluded: chain L residue 507 ARG Chi-restraints excluded: chain L residue 561 ASP Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 582 VAL Chi-restraints excluded: chain L residue 623 VAL Chi-restraints excluded: chain L residue 645 VAL Chi-restraints excluded: chain L residue 710 SER Chi-restraints excluded: chain L residue 711 ILE Chi-restraints excluded: chain L residue 798 ILE Chi-restraints excluded: chain L residue 815 VAL Chi-restraints excluded: chain L residue 854 THR Chi-restraints excluded: chain L residue 858 ASN Chi-restraints excluded: chain L residue 879 THR Chi-restraints excluded: chain L residue 881 VAL Chi-restraints excluded: chain L residue 887 THR Chi-restraints excluded: chain L residue 901 MET Chi-restraints excluded: chain L residue 923 LEU Chi-restraints excluded: chain L residue 963 MET Chi-restraints excluded: chain L residue 982 VAL Chi-restraints excluded: chain L residue 993 LEU Chi-restraints excluded: chain L residue 1153 LEU Chi-restraints excluded: chain L residue 1180 THR Chi-restraints excluded: chain L residue 1202 GLN Chi-restraints excluded: chain L residue 1235 MET Chi-restraints excluded: chain R residue 62 THR Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 85 THR Chi-restraints excluded: chain R residue 99 ILE Chi-restraints excluded: chain R residue 100 VAL Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 181 LEU Chi-restraints excluded: chain R residue 208 LEU Chi-restraints excluded: chain R residue 217 LEU Chi-restraints excluded: chain R residue 218 MET Chi-restraints excluded: chain R residue 229 LEU Chi-restraints excluded: chain R residue 248 SER Chi-restraints excluded: chain R residue 263 SER Chi-restraints excluded: chain R residue 297 LEU Chi-restraints excluded: chain R residue 316 LEU Chi-restraints excluded: chain R residue 431 LEU Chi-restraints excluded: chain R residue 441 ARG Chi-restraints excluded: chain R residue 446 LEU Chi-restraints excluded: chain R residue 454 GLN Chi-restraints excluded: chain R residue 514 SER Chi-restraints excluded: chain R residue 535 GLN Chi-restraints excluded: chain R residue 564 ILE Chi-restraints excluded: chain R residue 565 GLU Chi-restraints excluded: chain R residue 635 VAL Chi-restraints excluded: chain R residue 713 ASP Chi-restraints excluded: chain R residue 715 ASP Chi-restraints excluded: chain R residue 719 LEU Chi-restraints excluded: chain R residue 724 THR Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 889 SER Chi-restraints excluded: chain R residue 894 THR Chi-restraints excluded: chain R residue 942 LEU Chi-restraints excluded: chain R residue 984 LEU Chi-restraints excluded: chain R residue 1003 ILE Chi-restraints excluded: chain R residue 1057 LEU Chi-restraints excluded: chain R residue 1084 LEU Chi-restraints excluded: chain R residue 1116 VAL Chi-restraints excluded: chain R residue 1165 GLN Chi-restraints excluded: chain R residue 1183 THR Chi-restraints excluded: chain R residue 1203 ASP Chi-restraints excluded: chain R residue 1238 VAL Chi-restraints excluded: chain U residue 58 ASP Chi-restraints excluded: chain U residue 63 LEU Chi-restraints excluded: chain U residue 99 ASP Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 143 THR Chi-restraints excluded: chain U residue 152 GLU Chi-restraints excluded: chain U residue 218 MET Chi-restraints excluded: chain U residue 223 ILE Chi-restraints excluded: chain U residue 231 ILE Chi-restraints excluded: chain U residue 240 SER Chi-restraints excluded: chain U residue 299 ASN Chi-restraints excluded: chain U residue 301 LEU Chi-restraints excluded: chain U residue 304 VAL Chi-restraints excluded: chain U residue 305 VAL Chi-restraints excluded: chain U residue 327 ILE Chi-restraints excluded: chain U residue 382 ILE Chi-restraints excluded: chain U residue 401 ASP Chi-restraints excluded: chain U residue 404 ASP Chi-restraints excluded: chain U residue 405 PHE Chi-restraints excluded: chain U residue 434 VAL Chi-restraints excluded: chain U residue 447 GLU Chi-restraints excluded: chain U residue 461 MET Chi-restraints excluded: chain U residue 488 HIS Chi-restraints excluded: chain U residue 490 ASP Chi-restraints excluded: chain U residue 582 SER Chi-restraints excluded: chain U residue 617 GLU Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 688 LYS Chi-restraints excluded: chain U residue 700 PHE Chi-restraints excluded: chain U residue 729 LEU Chi-restraints excluded: chain a residue 248 LEU Chi-restraints excluded: chain a residue 256 VAL Chi-restraints excluded: chain a residue 294 SER Chi-restraints excluded: chain a residue 305 VAL Chi-restraints excluded: chain a residue 308 THR Chi-restraints excluded: chain a residue 331 ASN Chi-restraints excluded: chain a residue 366 VAL Chi-restraints excluded: chain a residue 376 THR Chi-restraints excluded: chain a residue 393 SER Chi-restraints excluded: chain a residue 416 VAL Chi-restraints excluded: chain a residue 444 MET Chi-restraints excluded: chain a residue 446 GLU Chi-restraints excluded: chain a residue 500 SER Chi-restraints excluded: chain a residue 523 MET Chi-restraints excluded: chain a residue 533 GLN Chi-restraints excluded: chain a residue 541 VAL Chi-restraints excluded: chain a residue 547 SER Chi-restraints excluded: chain a residue 554 THR Chi-restraints excluded: chain a residue 557 SER Chi-restraints excluded: chain a residue 578 LEU Chi-restraints excluded: chain a residue 604 VAL Chi-restraints excluded: chain a residue 622 SER Chi-restraints excluded: chain a residue 638 LEU Chi-restraints excluded: chain a residue 670 THR Chi-restraints excluded: chain a residue 719 ILE Chi-restraints excluded: chain a residue 721 TYR Chi-restraints excluded: chain a residue 755 LEU Chi-restraints excluded: chain a residue 802 LEU Chi-restraints excluded: chain a residue 845 THR Chi-restraints excluded: chain a residue 888 SER Chi-restraints excluded: chain a residue 922 VAL Chi-restraints excluded: chain a residue 945 VAL Chi-restraints excluded: chain a residue 950 ASP Chi-restraints excluded: chain a residue 983 LEU Chi-restraints excluded: chain a residue 1002 GLN Chi-restraints excluded: chain a residue 1057 SER Chi-restraints excluded: chain a residue 1066 VAL Chi-restraints excluded: chain a residue 1170 ILE Chi-restraints excluded: chain a residue 1171 THR Chi-restraints excluded: chain a residue 1182 VAL Chi-restraints excluded: chain a residue 1185 SER Chi-restraints excluded: chain a residue 1189 ASP Chi-restraints excluded: chain a residue 1199 ILE Chi-restraints excluded: chain a residue 1229 VAL Chi-restraints excluded: chain a residue 1253 LEU Chi-restraints excluded: chain a residue 1260 TYR Chi-restraints excluded: chain a residue 1268 THR Chi-restraints excluded: chain a residue 1274 VAL Chi-restraints excluded: chain b residue 219 HIS Chi-restraints excluded: chain b residue 269 VAL Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 336 LYS Chi-restraints excluded: chain b residue 338 LEU Chi-restraints excluded: chain b residue 393 SER Chi-restraints excluded: chain b residue 416 VAL Chi-restraints excluded: chain b residue 423 VAL Chi-restraints excluded: chain b residue 425 SER Chi-restraints excluded: chain b residue 444 MET Chi-restraints excluded: chain b residue 480 GLU Chi-restraints excluded: chain b residue 519 ILE Chi-restraints excluded: chain b residue 522 VAL Chi-restraints excluded: chain b residue 530 THR Chi-restraints excluded: chain b residue 604 VAL Chi-restraints excluded: chain b residue 610 ASP Chi-restraints excluded: chain b residue 620 VAL Chi-restraints excluded: chain b residue 622 SER Chi-restraints excluded: chain b residue 623 LEU Chi-restraints excluded: chain b residue 641 ASP Chi-restraints excluded: chain b residue 661 THR Chi-restraints excluded: chain b residue 670 THR Chi-restraints excluded: chain b residue 680 THR Chi-restraints excluded: chain b residue 695 SER Chi-restraints excluded: chain b residue 723 THR Chi-restraints excluded: chain b residue 726 VAL Chi-restraints excluded: chain b residue 754 THR Chi-restraints excluded: chain b residue 802 LEU Chi-restraints excluded: chain b residue 818 GLU Chi-restraints excluded: chain b residue 833 VAL Chi-restraints excluded: chain b residue 850 THR Chi-restraints excluded: chain b residue 866 THR Chi-restraints excluded: chain b residue 878 ASP Chi-restraints excluded: chain b residue 922 VAL Chi-restraints excluded: chain b residue 926 GLU Chi-restraints excluded: chain b residue 946 ASP Chi-restraints excluded: chain b residue 988 LEU Chi-restraints excluded: chain b residue 1064 ASP Chi-restraints excluded: chain b residue 1080 ASP Chi-restraints excluded: chain b residue 1084 SER Chi-restraints excluded: chain b residue 1093 MET Chi-restraints excluded: chain b residue 1127 ASP Chi-restraints excluded: chain b residue 1243 THR Chi-restraints excluded: chain b residue 1264 THR Chi-restraints excluded: chain b residue 1274 VAL Chi-restraints excluded: chain c residue 236 SER Chi-restraints excluded: chain c residue 251 ASP Chi-restraints excluded: chain c residue 252 THR Chi-restraints excluded: chain c residue 262 LEU Chi-restraints excluded: chain c residue 287 THR Chi-restraints excluded: chain c residue 298 GLU Chi-restraints excluded: chain c residue 333 HIS Chi-restraints excluded: chain c residue 336 LYS Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 346 VAL Chi-restraints excluded: chain c residue 376 THR Chi-restraints excluded: chain c residue 425 SER Chi-restraints excluded: chain c residue 457 LEU Chi-restraints excluded: chain c residue 492 THR Chi-restraints excluded: chain c residue 493 VAL Chi-restraints excluded: chain c residue 520 ILE Chi-restraints excluded: chain c residue 536 LEU Chi-restraints excluded: chain c residue 543 LEU Chi-restraints excluded: chain c residue 547 SER Chi-restraints excluded: chain c residue 549 LEU Chi-restraints excluded: chain c residue 638 LEU Chi-restraints excluded: chain c residue 680 THR Chi-restraints excluded: chain c residue 725 ASN Chi-restraints excluded: chain c residue 731 ASN Chi-restraints excluded: chain c residue 755 LEU Chi-restraints excluded: chain c residue 822 ILE Chi-restraints excluded: chain c residue 840 ARG Chi-restraints excluded: chain c residue 858 THR Chi-restraints excluded: chain c residue 859 GLN Chi-restraints excluded: chain c residue 863 SER Chi-restraints excluded: chain c residue 922 VAL Chi-restraints excluded: chain c residue 938 ILE Chi-restraints excluded: chain c residue 1008 THR Chi-restraints excluded: chain c residue 1019 VAL Chi-restraints excluded: chain c residue 1027 THR Chi-restraints excluded: chain c residue 1045 ILE Chi-restraints excluded: chain c residue 1050 VAL Chi-restraints excluded: chain c residue 1052 SER Chi-restraints excluded: chain c residue 1059 LEU Chi-restraints excluded: chain c residue 1064 ASP Chi-restraints excluded: chain c residue 1118 ASN Chi-restraints excluded: chain c residue 1119 THR Chi-restraints excluded: chain c residue 1123 ASN Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1185 SER Chi-restraints excluded: chain c residue 1200 ILE Chi-restraints excluded: chain c residue 1215 SER Chi-restraints excluded: chain c residue 1239 ASP Chi-restraints excluded: chain c residue 1243 THR Chi-restraints excluded: chain c residue 1271 VAL Chi-restraints excluded: chain d residue 219 HIS Chi-restraints excluded: chain d residue 224 ILE Chi-restraints excluded: chain d residue 252 THR Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 276 VAL Chi-restraints excluded: chain d residue 302 SER Chi-restraints excluded: chain d residue 306 VAL Chi-restraints excluded: chain d residue 366 VAL Chi-restraints excluded: chain d residue 405 ILE Chi-restraints excluded: chain d residue 409 THR Chi-restraints excluded: chain d residue 413 THR Chi-restraints excluded: chain d residue 417 SER Chi-restraints excluded: chain d residue 425 SER Chi-restraints excluded: chain d residue 441 ASN Chi-restraints excluded: chain d residue 460 SER Chi-restraints excluded: chain d residue 474 ILE Chi-restraints excluded: chain d residue 480 GLU Chi-restraints excluded: chain d residue 522 VAL Chi-restraints excluded: chain d residue 541 VAL Chi-restraints excluded: chain d residue 547 SER Chi-restraints excluded: chain d residue 571 LEU Chi-restraints excluded: chain d residue 607 VAL Chi-restraints excluded: chain d residue 624 GLU Chi-restraints excluded: chain d residue 697 ILE Chi-restraints excluded: chain d residue 750 VAL Chi-restraints excluded: chain d residue 751 THR Chi-restraints excluded: chain d residue 754 THR Chi-restraints excluded: chain d residue 806 MET Chi-restraints excluded: chain d residue 850 THR Chi-restraints excluded: chain d residue 857 ILE Chi-restraints excluded: chain d residue 858 THR Chi-restraints excluded: chain d residue 859 GLN Chi-restraints excluded: chain d residue 863 SER Chi-restraints excluded: chain d residue 871 VAL Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 969 VAL Chi-restraints excluded: chain d residue 975 THR Chi-restraints excluded: chain d residue 984 LEU Chi-restraints excluded: chain d residue 989 SER Chi-restraints excluded: chain d residue 1044 ASP Chi-restraints excluded: chain d residue 1052 SER Chi-restraints excluded: chain d residue 1070 ASP Chi-restraints excluded: chain d residue 1105 GLU Chi-restraints excluded: chain d residue 1141 MET Chi-restraints excluded: chain d residue 1171 THR Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1185 SER Chi-restraints excluded: chain d residue 1186 SER Chi-restraints excluded: chain d residue 1191 SER Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain d residue 1255 ASN Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 272 VAL Chi-restraints excluded: chain e residue 276 VAL Chi-restraints excluded: chain e residue 343 THR Chi-restraints excluded: chain e residue 375 HIS Chi-restraints excluded: chain e residue 376 THR Chi-restraints excluded: chain e residue 480 GLU Chi-restraints excluded: chain e residue 531 VAL Chi-restraints excluded: chain e residue 557 SER Chi-restraints excluded: chain e residue 559 THR Chi-restraints excluded: chain e residue 578 LEU Chi-restraints excluded: chain e residue 607 VAL Chi-restraints excluded: chain e residue 620 VAL Chi-restraints excluded: chain e residue 628 ASP Chi-restraints excluded: chain e residue 638 LEU Chi-restraints excluded: chain e residue 651 THR Chi-restraints excluded: chain e residue 668 ILE Chi-restraints excluded: chain e residue 670 THR Chi-restraints excluded: chain e residue 680 THR Chi-restraints excluded: chain e residue 731 ASN Chi-restraints excluded: chain e residue 752 THR Chi-restraints excluded: chain e residue 822 ILE Chi-restraints excluded: chain e residue 826 LEU Chi-restraints excluded: chain e residue 858 THR Chi-restraints excluded: chain e residue 886 LEU Chi-restraints excluded: chain e residue 933 THR Chi-restraints excluded: chain e residue 1008 THR Chi-restraints excluded: chain e residue 1033 HIS Chi-restraints excluded: chain e residue 1044 ASP Chi-restraints excluded: chain e residue 1045 ILE Chi-restraints excluded: chain e residue 1064 ASP Chi-restraints excluded: chain e residue 1161 ASN Chi-restraints excluded: chain e residue 1171 THR Chi-restraints excluded: chain e residue 1181 MET Chi-restraints excluded: chain e residue 1189 ASP Chi-restraints excluded: chain e residue 1202 THR Chi-restraints excluded: chain e residue 1229 VAL Chi-restraints excluded: chain e residue 1247 LEU Chi-restraints excluded: chain e residue 1251 VAL Chi-restraints excluded: chain e residue 1255 ASN Chi-restraints excluded: chain e residue 1256 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1969 random chunks: chunk 1762 optimal weight: 5.9990 chunk 1161 optimal weight: 20.0000 chunk 1870 optimal weight: 1.9990 chunk 1141 optimal weight: 6.9990 chunk 887 optimal weight: 20.0000 chunk 1300 optimal weight: 6.9990 chunk 1961 optimal weight: 5.9990 chunk 1805 optimal weight: 1.9990 chunk 1562 optimal weight: 7.9990 chunk 162 optimal weight: 0.0980 chunk 1206 optimal weight: 5.9990 overall best weight: 3.2188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 109 GLN 1 138 ASN 2 75 ASN 3 63 GLN 3 119 GLN ** 3 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 528 ASN A1233 ASN ** B 917 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 710 HIS D 929 GLN D1233 ASN D1246 GLN ** E 533 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1124 GLN H 223 HIS ** H 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 797 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 572 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 791 ASN ** J1211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 347 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K1033 ASN ** K1079 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K1211 GLN L 108 HIS L 625 HIS ** L 736 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1021 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 536 ASN ** U 666 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 558 ASN a1205 ASN ** b 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 184 HIS ** d 199 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 787 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 527 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 731 ASN e 787 GLN e 929 GLN ** e1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e1032 ASN ** e1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8337 moved from start: 0.5327 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.076 160333 Z= 0.227 Angle : 0.650 15.228 219147 Z= 0.324 Chirality : 0.045 0.347 24832 Planarity : 0.005 0.080 28315 Dihedral : 5.649 172.731 21887 Min Nonbonded Distance : 1.956 Molprobity Statistics. All-atom Clashscore : 11.43 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.70 % Favored : 95.30 % Rotamer: Outliers : 4.55 % Allowed : 24.42 % Favored : 71.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.20 (0.06), residues: 19709 helix: 1.46 (0.07), residues: 6556 sheet: -0.53 (0.10), residues: 2611 loop : -1.07 (0.06), residues: 10542 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.063 0.001 TRP U 479 HIS 0.013 0.001 HIS H 223 PHE 0.043 0.001 PHE B 588 TYR 0.039 0.001 TYR J 31 ARG 0.014 0.001 ARG d 720 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39418 Ramachandran restraints generated. 19709 Oldfield, 0 Emsley, 19709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4659 residues out of total 17307 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 788 poor density : 3871 time to evaluate : 11.185 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 132 GLU cc_start: 0.7776 (tt0) cc_final: 0.7523 (mt-10) REVERT: 2 74 LYS cc_start: 0.9283 (ttpt) cc_final: 0.8850 (ttpt) REVERT: 2 75 ASN cc_start: 0.8554 (OUTLIER) cc_final: 0.8203 (t0) REVERT: 2 97 GLU cc_start: 0.8891 (tm-30) cc_final: 0.8351 (tm-30) REVERT: 2 101 GLU cc_start: 0.7604 (mt-10) cc_final: 0.7270 (mt-10) REVERT: 3 68 SER cc_start: 0.9158 (m) cc_final: 0.8829 (t) REVERT: 3 101 GLU cc_start: 0.8187 (mt-10) cc_final: 0.7976 (tt0) REVERT: 3 111 LYS cc_start: 0.8496 (tttp) cc_final: 0.8126 (ttmt) REVERT: 3 164 LYS cc_start: 0.9443 (OUTLIER) cc_final: 0.9078 (mtmm) REVERT: 4 9 LYS cc_start: 0.7215 (ttmt) cc_final: 0.6976 (ttmt) REVERT: 4 54 LYS cc_start: 0.9012 (tptm) cc_final: 0.8681 (mmmm) REVERT: 4 88 LYS cc_start: 0.9099 (ptmt) cc_final: 0.8796 (ptmt) REVERT: 4 111 LYS cc_start: 0.7425 (tptt) cc_final: 0.6990 (tptt) REVERT: 4 117 LYS cc_start: 0.7671 (ttmm) cc_final: 0.7359 (mtmm) REVERT: 4 128 ASN cc_start: 0.8741 (t0) cc_final: 0.8533 (t0) REVERT: 4 129 ASN cc_start: 0.8962 (p0) cc_final: 0.8492 (p0) REVERT: 4 164 LYS cc_start: 0.8839 (ttmm) cc_final: 0.8611 (mmmt) REVERT: 4 165 HIS cc_start: 0.7643 (OUTLIER) cc_final: 0.7179 (m-70) REVERT: 5 53 TYR cc_start: 0.8486 (t80) cc_final: 0.8285 (t80) REVERT: 5 109 GLN cc_start: 0.9031 (tp40) cc_final: 0.8692 (tp40) REVERT: 5 112 ASP cc_start: 0.8367 (m-30) cc_final: 0.8139 (m-30) REVERT: A 533 GLN cc_start: 0.8005 (tm-30) cc_final: 0.7564 (tm-30) REVERT: A 581 LEU cc_start: 0.9260 (OUTLIER) cc_final: 0.8953 (tp) REVERT: A 758 THR cc_start: 0.9542 (OUTLIER) cc_final: 0.9185 (p) REVERT: A 794 ARG cc_start: 0.8606 (mmm-85) cc_final: 0.8331 (mtt90) REVERT: A 799 LYS cc_start: 0.9136 (OUTLIER) cc_final: 0.8876 (mtpt) REVERT: A 895 LEU cc_start: 0.8762 (OUTLIER) cc_final: 0.8417 (pt) REVERT: A 1014 GLU cc_start: 0.5212 (tp30) cc_final: 0.3807 (mm-30) REVERT: A 1168 GLU cc_start: 0.7100 (tt0) cc_final: 0.6843 (tt0) REVERT: B 488 GLN cc_start: 0.8657 (OUTLIER) cc_final: 0.8024 (mt0) REVERT: B 554 THR cc_start: 0.8860 (p) cc_final: 0.8438 (t) REVERT: B 679 SER cc_start: 0.8522 (m) cc_final: 0.8300 (t) REVERT: B 715 ASN cc_start: 0.8488 (OUTLIER) cc_final: 0.8150 (p0) REVERT: B 1109 ILE cc_start: 0.9526 (OUTLIER) cc_final: 0.9218 (mt) REVERT: C 342 GLU cc_start: 0.8155 (pp20) cc_final: 0.7779 (pp20) REVERT: C 401 LYS cc_start: 0.8536 (pttp) cc_final: 0.8279 (pttm) REVERT: C 411 MET cc_start: 0.8052 (ttt) cc_final: 0.7555 (ttt) REVERT: C 429 ASN cc_start: 0.8773 (t0) cc_final: 0.8450 (t0) REVERT: C 438 GLN cc_start: 0.8439 (tp40) cc_final: 0.8120 (tp40) REVERT: C 582 ARG cc_start: 0.5895 (tpp80) cc_final: 0.5620 (mmt180) REVERT: C 660 GLU cc_start: 0.8387 (pm20) cc_final: 0.7966 (pm20) REVERT: C 760 GLU cc_start: 0.7288 (OUTLIER) cc_final: 0.7053 (tt0) REVERT: C 909 TYR cc_start: 0.6789 (m-80) cc_final: 0.5764 (m-80) REVERT: C 978 ASP cc_start: 0.8239 (t0) cc_final: 0.7850 (t0) REVERT: C 988 LEU cc_start: 0.9263 (OUTLIER) cc_final: 0.8922 (mm) REVERT: C 1009 PHE cc_start: 0.8276 (m-10) cc_final: 0.7953 (m-80) REVERT: C 1110 PHE cc_start: 0.8836 (OUTLIER) cc_final: 0.8388 (m-10) REVERT: C 1203 GLU cc_start: 0.7988 (pm20) cc_final: 0.7740 (pm20) REVERT: C 1213 ASN cc_start: 0.8642 (m-40) cc_final: 0.8160 (m110) REVERT: D 340 ASN cc_start: 0.8767 (m-40) cc_final: 0.8526 (m110) REVERT: D 439 MET cc_start: 0.8026 (mmp) cc_final: 0.7598 (mmp) REVERT: D 507 TYR cc_start: 0.8918 (m-80) cc_final: 0.8711 (m-10) REVERT: D 757 PHE cc_start: 0.8683 (m-80) cc_final: 0.8280 (m-10) REVERT: D 806 MET cc_start: 0.8218 (mmm) cc_final: 0.7829 (mmm) REVERT: D 926 GLU cc_start: 0.8190 (tp30) cc_final: 0.7752 (tp30) REVERT: D 1064 ASP cc_start: 0.6705 (OUTLIER) cc_final: 0.6159 (p0) REVERT: D 1213 ASN cc_start: 0.8559 (m110) cc_final: 0.8255 (m110) REVERT: E 478 GLU cc_start: 0.7693 (pm20) cc_final: 0.7462 (pm20) REVERT: E 537 GLN cc_start: 0.8400 (tp40) cc_final: 0.8094 (tp40) REVERT: E 552 ASP cc_start: 0.8049 (t70) cc_final: 0.7849 (t70) REVERT: E 825 MET cc_start: 0.7033 (mtm) cc_final: 0.6690 (mtm) REVERT: E 846 MET cc_start: 0.8015 (tmm) cc_final: 0.6952 (tmm) REVERT: E 851 ARG cc_start: 0.8063 (ptt90) cc_final: 0.7623 (ptm-80) REVERT: E 1015 MET cc_start: 0.8236 (tpp) cc_final: 0.7707 (tpt) REVERT: E 1101 MET cc_start: 0.4314 (pmm) cc_final: 0.3867 (pmm) REVERT: E 1237 ASN cc_start: 0.8971 (t0) cc_final: 0.8753 (t0) REVERT: E 1247 LEU cc_start: 0.8431 (OUTLIER) cc_final: 0.8190 (tt) REVERT: H 106 TYR cc_start: 0.7325 (m-80) cc_final: 0.6955 (m-80) REVERT: H 191 ASP cc_start: 0.8316 (p0) cc_final: 0.8082 (p0) REVERT: H 349 ARG cc_start: 0.2657 (mtt180) cc_final: 0.2238 (mtt90) REVERT: H 379 MET cc_start: 0.8291 (mmt) cc_final: 0.7896 (mmt) REVERT: H 486 ASP cc_start: 0.8271 (m-30) cc_final: 0.7658 (m-30) REVERT: H 559 ILE cc_start: 0.8903 (mm) cc_final: 0.8613 (tt) REVERT: H 577 ASP cc_start: 0.7281 (t0) cc_final: 0.7020 (t0) REVERT: H 639 MET cc_start: 0.6439 (ttt) cc_final: 0.6077 (ttt) REVERT: H 698 ASP cc_start: 0.7519 (OUTLIER) cc_final: 0.7185 (m-30) REVERT: H 809 MET cc_start: 0.8380 (OUTLIER) cc_final: 0.7709 (mpp) REVERT: H 1016 MET cc_start: 0.7715 (tpp) cc_final: 0.7239 (mmt) REVERT: H 1052 VAL cc_start: 0.7949 (t) cc_final: 0.7621 (t) REVERT: H 1101 MET cc_start: 0.8808 (tpp) cc_final: 0.8385 (mmm) REVERT: I 175 MET cc_start: 0.8632 (mmm) cc_final: 0.8218 (mmm) REVERT: I 349 ARG cc_start: 0.8323 (mtp180) cc_final: 0.7851 (mtt180) REVERT: I 413 MET cc_start: 0.8257 (mmm) cc_final: 0.8022 (mmt) REVERT: I 571 TYR cc_start: 0.7433 (m-80) cc_final: 0.7167 (m-10) REVERT: I 718 ASN cc_start: 0.7961 (m110) cc_final: 0.7678 (m-40) REVERT: I 759 SER cc_start: 0.8548 (t) cc_final: 0.8150 (p) REVERT: I 869 GLU cc_start: 0.7290 (tt0) cc_final: 0.6836 (tt0) REVERT: I 958 GLU cc_start: 0.7200 (mm-30) cc_final: 0.6955 (mm-30) REVERT: I 1135 ASP cc_start: 0.5595 (OUTLIER) cc_final: 0.5204 (t0) REVERT: I 1154 MET cc_start: 0.7411 (mmm) cc_final: 0.6399 (mmm) REVERT: J 71 GLN cc_start: 0.7645 (mp10) cc_final: 0.7209 (mp10) REVERT: J 262 GLU cc_start: 0.8029 (tm-30) cc_final: 0.7682 (tm-30) REVERT: J 533 TRP cc_start: 0.8805 (t60) cc_final: 0.8383 (t60) REVERT: J 734 VAL cc_start: 0.9215 (t) cc_final: 0.8913 (m) REVERT: J 776 ASP cc_start: 0.7866 (t0) cc_final: 0.6993 (p0) REVERT: J 1019 MET cc_start: 0.6908 (OUTLIER) cc_final: 0.6528 (mmt) REVERT: J 1061 LEU cc_start: 0.8507 (tp) cc_final: 0.8296 (tp) REVERT: K 33 ASP cc_start: 0.8503 (m-30) cc_final: 0.8075 (m-30) REVERT: K 106 TYR cc_start: 0.8486 (m-80) cc_final: 0.8139 (m-80) REVERT: K 582 VAL cc_start: 0.9056 (OUTLIER) cc_final: 0.8726 (p) REVERT: K 745 GLU cc_start: 0.7444 (tp30) cc_final: 0.6372 (tp30) REVERT: K 904 ASP cc_start: 0.8859 (OUTLIER) cc_final: 0.8319 (p0) REVERT: K 989 ARG cc_start: 0.8490 (OUTLIER) cc_final: 0.8002 (mtp180) REVERT: K 1019 MET cc_start: 0.8210 (mmm) cc_final: 0.8000 (mmm) REVERT: K 1101 MET cc_start: 0.8910 (tpt) cc_final: 0.8702 (mmm) REVERT: K 1130 TRP cc_start: 0.7666 (m-10) cc_final: 0.7153 (m-10) REVERT: K 1199 ARG cc_start: 0.7132 (mtp-110) cc_final: 0.6767 (mtp85) REVERT: K 1211 GLN cc_start: 0.7554 (tp-100) cc_final: 0.7080 (tp-100) REVERT: L 47 ARG cc_start: 0.8419 (OUTLIER) cc_final: 0.7298 (ptp90) REVERT: L 86 MET cc_start: 0.8569 (tpp) cc_final: 0.8295 (tpp) REVERT: L 131 ASP cc_start: 0.8034 (t0) cc_final: 0.7667 (t0) REVERT: L 507 ARG cc_start: 0.7201 (OUTLIER) cc_final: 0.6922 (mpt-90) REVERT: L 744 TYR cc_start: 0.8566 (p90) cc_final: 0.8229 (p90) REVERT: L 889 MET cc_start: 0.8678 (mmp) cc_final: 0.8462 (mmp) REVERT: L 963 MET cc_start: 0.5514 (OUTLIER) cc_final: 0.5283 (mtt) REVERT: R 120 GLU cc_start: 0.7814 (tm-30) cc_final: 0.7588 (tm-30) REVERT: R 218 MET cc_start: 0.9237 (OUTLIER) cc_final: 0.8804 (mpp) REVERT: R 320 TYR cc_start: 0.8302 (m-10) cc_final: 0.7859 (m-10) REVERT: R 512 ASP cc_start: 0.8486 (OUTLIER) cc_final: 0.7874 (p0) REVERT: R 565 GLU cc_start: 0.6055 (OUTLIER) cc_final: 0.3584 (mm-30) REVERT: R 586 ILE cc_start: 0.9329 (mm) cc_final: 0.8992 (mm) REVERT: R 620 MET cc_start: 0.7768 (ptt) cc_final: 0.7289 (ptt) REVERT: R 804 GLU cc_start: 0.8546 (pp20) cc_final: 0.8155 (pp20) REVERT: R 1029 GLU cc_start: 0.8157 (pp20) cc_final: 0.7015 (pp20) REVERT: R 1030 GLU cc_start: 0.7987 (mm-30) cc_final: 0.7603 (mm-30) REVERT: U 41 ASP cc_start: 0.6311 (t0) cc_final: 0.5929 (t70) REVERT: U 45 ASP cc_start: 0.8287 (m-30) cc_final: 0.7958 (m-30) REVERT: U 147 ASN cc_start: 0.8807 (m110) cc_final: 0.8596 (m110) REVERT: U 368 CYS cc_start: 0.7600 (p) cc_final: 0.6986 (m) REVERT: U 437 MET cc_start: 0.8175 (mmm) cc_final: 0.7877 (mmm) REVERT: U 457 GLU cc_start: 0.8050 (tm-30) cc_final: 0.7656 (tm-30) REVERT: U 582 SER cc_start: 0.9068 (OUTLIER) cc_final: 0.8656 (p) REVERT: U 604 LYS cc_start: 0.7523 (mttt) cc_final: 0.7000 (tttt) REVERT: U 625 GLU cc_start: 0.7882 (tp30) cc_final: 0.7641 (tp30) REVERT: U 657 GLU cc_start: 0.7684 (tm-30) cc_final: 0.7235 (tm-30) REVERT: U 666 GLN cc_start: 0.7861 (tm-30) cc_final: 0.7317 (tm-30) REVERT: a 251 ASP cc_start: 0.7668 (t0) cc_final: 0.7390 (t0) REVERT: a 446 GLU cc_start: 0.7638 (OUTLIER) cc_final: 0.7159 (pp20) REVERT: a 472 MET cc_start: 0.8745 (ttm) cc_final: 0.8353 (ttm) REVERT: a 533 GLN cc_start: 0.8695 (tp40) cc_final: 0.8369 (tp40) REVERT: a 554 THR cc_start: 0.8720 (OUTLIER) cc_final: 0.8470 (t) REVERT: a 664 MET cc_start: 0.8295 (mmm) cc_final: 0.7645 (mmt) REVERT: a 946 ASP cc_start: 0.6667 (p0) cc_final: 0.6262 (p0) REVERT: a 1087 MET cc_start: 0.3918 (mmp) cc_final: 0.2184 (mmm) REVERT: a 1093 MET cc_start: 0.8070 (mmm) cc_final: 0.7502 (mmm) REVERT: a 1122 PHE cc_start: 0.8592 (m-80) cc_final: 0.8371 (m-80) REVERT: a 1189 ASP cc_start: 0.8464 (OUTLIER) cc_final: 0.7961 (p0) REVERT: b 364 GLU cc_start: 0.8051 (mt-10) cc_final: 0.7773 (mt-10) REVERT: b 530 THR cc_start: 0.8977 (OUTLIER) cc_final: 0.8621 (t) REVERT: b 627 TRP cc_start: 0.8763 (m100) cc_final: 0.8350 (m100) REVERT: b 664 MET cc_start: 0.7288 (OUTLIER) cc_final: 0.7028 (mmp) REVERT: b 674 ARG cc_start: 0.8501 (mmt-90) cc_final: 0.8133 (mmt-90) REVERT: b 723 THR cc_start: 0.8928 (OUTLIER) cc_final: 0.8714 (p) REVERT: b 818 GLU cc_start: 0.7651 (OUTLIER) cc_final: 0.7366 (mp0) REVERT: b 850 THR cc_start: 0.8899 (OUTLIER) cc_final: 0.8686 (m) REVERT: b 859 GLN cc_start: 0.8411 (mm-40) cc_final: 0.8116 (mm-40) REVERT: b 903 ASP cc_start: 0.8587 (t0) cc_final: 0.8256 (t0) REVERT: b 1044 ASP cc_start: 0.7498 (p0) cc_final: 0.7092 (p0) REVERT: b 1064 ASP cc_start: 0.6682 (OUTLIER) cc_final: 0.5992 (m-30) REVERT: b 1227 ILE cc_start: 0.9193 (mm) cc_final: 0.8978 (mm) REVERT: b 1254 TYR cc_start: 0.8595 (t80) cc_final: 0.7971 (t80) REVERT: c 279 ASP cc_start: 0.7052 (m-30) cc_final: 0.6379 (m-30) REVERT: c 400 GLU cc_start: 0.5370 (tt0) cc_final: 0.5107 (tt0) REVERT: c 451 PHE cc_start: 0.8696 (m-80) cc_final: 0.8007 (m-10) REVERT: c 471 ARG cc_start: 0.8208 (mtp180) cc_final: 0.8002 (ttt90) REVERT: c 518 GLN cc_start: 0.8796 (tp40) cc_final: 0.8561 (tp-100) REVERT: c 628 ASP cc_start: 0.7777 (m-30) cc_final: 0.7552 (m-30) REVERT: c 632 LEU cc_start: 0.9044 (tt) cc_final: 0.8817 (tt) REVERT: c 636 LEU cc_start: 0.9422 (mt) cc_final: 0.9165 (mt) REVERT: c 638 LEU cc_start: 0.9112 (OUTLIER) cc_final: 0.8838 (mp) REVERT: c 650 MET cc_start: 0.8911 (mmm) cc_final: 0.8429 (mmm) REVERT: c 840 ARG cc_start: 0.8298 (OUTLIER) cc_final: 0.7574 (ttm170) REVERT: c 859 GLN cc_start: 0.8288 (OUTLIER) cc_final: 0.7892 (mm-40) REVERT: c 994 MET cc_start: 0.8075 (ppp) cc_final: 0.7620 (ppp) REVERT: c 1000 GLN cc_start: 0.8918 (mp10) cc_final: 0.8633 (mp10) REVERT: c 1059 LEU cc_start: 0.8609 (OUTLIER) cc_final: 0.8388 (mm) REVERT: c 1087 MET cc_start: 0.3153 (tpt) cc_final: 0.2371 (mmm) REVERT: c 1118 ASN cc_start: 0.9155 (OUTLIER) cc_final: 0.8631 (p0) REVERT: c 1243 THR cc_start: 0.8791 (OUTLIER) cc_final: 0.8410 (t) REVERT: d 406 MET cc_start: 0.8827 (mtm) cc_final: 0.8331 (mtp) REVERT: d 444 MET cc_start: 0.8647 (ttp) cc_final: 0.8323 (ttt) REVERT: d 471 ARG cc_start: 0.5879 (mtt-85) cc_final: 0.5626 (ttt90) REVERT: d 474 ILE cc_start: 0.8073 (OUTLIER) cc_final: 0.7625 (tp) REVERT: d 564 SER cc_start: 0.8553 (t) cc_final: 0.8347 (p) REVERT: d 777 ASP cc_start: 0.7632 (m-30) cc_final: 0.7397 (m-30) REVERT: d 886 LEU cc_start: 0.9289 (tt) cc_final: 0.9060 (tt) REVERT: d 981 ASP cc_start: 0.7954 (t0) cc_final: 0.7737 (t0) REVERT: d 1015 MET cc_start: 0.6635 (ttt) cc_final: 0.6203 (ttt) REVERT: d 1116 GLN cc_start: 0.8554 (tt0) cc_final: 0.8332 (tt0) REVERT: d 1150 TYR cc_start: 0.8891 (m-80) cc_final: 0.8079 (m-80) REVERT: d 1244 GLN cc_start: 0.9025 (tp-100) cc_final: 0.8580 (tp-100) REVERT: d 1262 TYR cc_start: 0.8609 (m-10) cc_final: 0.8143 (m-10) REVERT: e 336 LYS cc_start: 0.8879 (ttpp) cc_final: 0.8585 (tmmt) REVERT: e 411 MET cc_start: 0.8226 (tmm) cc_final: 0.7944 (ttt) REVERT: e 429 ASN cc_start: 0.8238 (p0) cc_final: 0.7943 (p0) REVERT: e 818 GLU cc_start: 0.6521 (mt-10) cc_final: 0.5927 (mt-10) REVERT: e 901 TYR cc_start: 0.8263 (m-80) cc_final: 0.7076 (m-80) REVERT: e 967 GLU cc_start: 0.8241 (tp30) cc_final: 0.7970 (tp30) REVERT: e 1000 GLN cc_start: 0.8590 (pm20) cc_final: 0.7664 (pt0) REVERT: e 1044 ASP cc_start: 0.8245 (OUTLIER) cc_final: 0.7784 (p0) REVERT: e 1064 ASP cc_start: 0.8156 (OUTLIER) cc_final: 0.7663 (m-30) REVERT: e 1087 MET cc_start: 0.7984 (mmm) cc_final: 0.7727 (mmm) REVERT: e 1101 MET cc_start: 0.8827 (mmm) cc_final: 0.8563 (mmm) REVERT: e 1202 THR cc_start: 0.9339 (OUTLIER) cc_final: 0.9049 (p) REVERT: e 1262 TYR cc_start: 0.8180 (m-10) cc_final: 0.7460 (m-10) outliers start: 788 outliers final: 677 residues processed: 4289 average time/residue: 1.0580 time to fit residues: 8156.8518 Evaluate side-chains 4505 residues out of total 17307 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 725 poor density : 3780 time to evaluate : 11.155 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 63 GLN Chi-restraints excluded: chain 1 residue 67 GLU Chi-restraints excluded: chain 1 residue 92 VAL Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 125 THR Chi-restraints excluded: chain 1 residue 139 VAL Chi-restraints excluded: chain 1 residue 161 ILE Chi-restraints excluded: chain 2 residue 62 VAL Chi-restraints excluded: chain 2 residue 63 GLN Chi-restraints excluded: chain 2 residue 66 THR Chi-restraints excluded: chain 2 residue 71 LEU Chi-restraints excluded: chain 2 residue 75 ASN Chi-restraints excluded: chain 2 residue 92 VAL Chi-restraints excluded: chain 2 residue 106 THR Chi-restraints excluded: chain 2 residue 127 ILE Chi-restraints excluded: chain 2 residue 156 GLU Chi-restraints excluded: chain 2 residue 162 VAL Chi-restraints excluded: chain 3 residue 49 ASN Chi-restraints excluded: chain 3 residue 74 LYS Chi-restraints excluded: chain 3 residue 106 THR Chi-restraints excluded: chain 3 residue 120 VAL Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 3 residue 159 SER Chi-restraints excluded: chain 3 residue 164 LYS Chi-restraints excluded: chain 4 residue 59 ILE Chi-restraints excluded: chain 4 residue 63 GLN Chi-restraints excluded: chain 4 residue 120 VAL Chi-restraints excluded: chain 4 residue 125 THR Chi-restraints excluded: chain 4 residue 146 ASN Chi-restraints excluded: chain 4 residue 161 ILE Chi-restraints excluded: chain 4 residue 165 HIS Chi-restraints excluded: chain 5 residue 8 THR Chi-restraints excluded: chain 5 residue 48 SER Chi-restraints excluded: chain 5 residue 50 CYS Chi-restraints excluded: chain 5 residue 61 SER Chi-restraints excluded: chain 5 residue 63 GLN Chi-restraints excluded: chain 5 residue 68 SER Chi-restraints excluded: chain 5 residue 80 THR Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 127 ILE Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 244 THR Chi-restraints excluded: chain A residue 249 HIS Chi-restraints excluded: chain A residue 256 VAL Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 353 MET Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 416 VAL Chi-restraints excluded: chain A residue 417 SER Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 479 ILE Chi-restraints excluded: chain A residue 495 SER Chi-restraints excluded: chain A residue 520 ILE Chi-restraints excluded: chain A residue 525 ILE Chi-restraints excluded: chain A residue 527 ASN Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain A residue 547 SER Chi-restraints excluded: chain A residue 549 LEU Chi-restraints excluded: chain A residue 581 LEU Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 600 TYR Chi-restraints excluded: chain A residue 610 ASP Chi-restraints excluded: chain A residue 631 ILE Chi-restraints excluded: chain A residue 632 LEU Chi-restraints excluded: chain A residue 638 LEU Chi-restraints excluded: chain A residue 651 THR Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 738 VAL Chi-restraints excluded: chain A residue 758 THR Chi-restraints excluded: chain A residue 759 ASN Chi-restraints excluded: chain A residue 770 GLU Chi-restraints excluded: chain A residue 799 LYS Chi-restraints excluded: chain A residue 836 VAL Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 888 SER Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 923 ILE Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 938 ILE Chi-restraints excluded: chain A residue 941 THR Chi-restraints excluded: chain A residue 1044 ASP Chi-restraints excluded: chain A residue 1119 THR Chi-restraints excluded: chain A residue 1190 ILE Chi-restraints excluded: chain A residue 1203 GLU Chi-restraints excluded: chain A residue 1216 SER Chi-restraints excluded: chain A residue 1239 ASP Chi-restraints excluded: chain A residue 1243 THR Chi-restraints excluded: chain A residue 1255 ASN Chi-restraints excluded: chain A residue 1256 VAL Chi-restraints excluded: chain B residue 244 THR Chi-restraints excluded: chain B residue 267 LYS Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 304 ILE Chi-restraints excluded: chain B residue 306 VAL Chi-restraints excluded: chain B residue 314 VAL Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 383 THR Chi-restraints excluded: chain B residue 409 THR Chi-restraints excluded: chain B residue 488 GLN Chi-restraints excluded: chain B residue 492 THR Chi-restraints excluded: chain B residue 495 SER Chi-restraints excluded: chain B residue 559 THR Chi-restraints excluded: chain B residue 562 THR Chi-restraints excluded: chain B residue 612 SER Chi-restraints excluded: chain B residue 616 ASP Chi-restraints excluded: chain B residue 624 GLU Chi-restraints excluded: chain B residue 626 LEU Chi-restraints excluded: chain B residue 691 ILE Chi-restraints excluded: chain B residue 715 ASN Chi-restraints excluded: chain B residue 738 VAL Chi-restraints excluded: chain B residue 809 MET Chi-restraints excluded: chain B residue 825 MET Chi-restraints excluded: chain B residue 841 ASP Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 878 ASP Chi-restraints excluded: chain B residue 886 LEU Chi-restraints excluded: chain B residue 938 ILE Chi-restraints excluded: chain B residue 1059 LEU Chi-restraints excluded: chain B residue 1080 ASP Chi-restraints excluded: chain B residue 1087 MET Chi-restraints excluded: chain B residue 1109 ILE Chi-restraints excluded: chain B residue 1170 ILE Chi-restraints excluded: chain B residue 1171 THR Chi-restraints excluded: chain B residue 1203 GLU Chi-restraints excluded: chain B residue 1264 THR Chi-restraints excluded: chain C residue 203 HIS Chi-restraints excluded: chain C residue 219 HIS Chi-restraints excluded: chain C residue 225 SER Chi-restraints excluded: chain C residue 233 VAL Chi-restraints excluded: chain C residue 251 ASP Chi-restraints excluded: chain C residue 288 SER Chi-restraints excluded: chain C residue 306 VAL Chi-restraints excluded: chain C residue 312 SER Chi-restraints excluded: chain C residue 367 LEU Chi-restraints excluded: chain C residue 393 SER Chi-restraints excluded: chain C residue 431 VAL Chi-restraints excluded: chain C residue 501 VAL Chi-restraints excluded: chain C residue 523 MET Chi-restraints excluded: chain C residue 525 ILE Chi-restraints excluded: chain C residue 538 ASP Chi-restraints excluded: chain C residue 604 VAL Chi-restraints excluded: chain C residue 610 ASP Chi-restraints excluded: chain C residue 670 THR Chi-restraints excluded: chain C residue 691 ILE Chi-restraints excluded: chain C residue 702 LEU Chi-restraints excluded: chain C residue 723 THR Chi-restraints excluded: chain C residue 745 HIS Chi-restraints excluded: chain C residue 754 THR Chi-restraints excluded: chain C residue 758 THR Chi-restraints excluded: chain C residue 760 GLU Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 802 LEU Chi-restraints excluded: chain C residue 841 ASP Chi-restraints excluded: chain C residue 847 VAL Chi-restraints excluded: chain C residue 852 GLN Chi-restraints excluded: chain C residue 864 LEU Chi-restraints excluded: chain C residue 869 THR Chi-restraints excluded: chain C residue 887 LEU Chi-restraints excluded: chain C residue 922 VAL Chi-restraints excluded: chain C residue 923 ILE Chi-restraints excluded: chain C residue 934 LEU Chi-restraints excluded: chain C residue 938 ILE Chi-restraints excluded: chain C residue 980 SER Chi-restraints excluded: chain C residue 984 LEU Chi-restraints excluded: chain C residue 987 LEU Chi-restraints excluded: chain C residue 988 LEU Chi-restraints excluded: chain C residue 994 MET Chi-restraints excluded: chain C residue 1110 PHE Chi-restraints excluded: chain C residue 1135 LEU Chi-restraints excluded: chain C residue 1170 ILE Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1189 ASP Chi-restraints excluded: chain C residue 1211 CYS Chi-restraints excluded: chain C residue 1239 ASP Chi-restraints excluded: chain C residue 1243 THR Chi-restraints excluded: chain C residue 1255 ASN Chi-restraints excluded: chain C residue 1256 VAL Chi-restraints excluded: chain C residue 1264 THR Chi-restraints excluded: chain D residue 252 THR Chi-restraints excluded: chain D residue 359 LEU Chi-restraints excluded: chain D residue 446 GLU Chi-restraints excluded: chain D residue 460 SER Chi-restraints excluded: chain D residue 483 LEU Chi-restraints excluded: chain D residue 492 THR Chi-restraints excluded: chain D residue 502 ASN Chi-restraints excluded: chain D residue 522 VAL Chi-restraints excluded: chain D residue 531 VAL Chi-restraints excluded: chain D residue 540 SER Chi-restraints excluded: chain D residue 564 SER Chi-restraints excluded: chain D residue 572 SER Chi-restraints excluded: chain D residue 577 ILE Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 620 VAL Chi-restraints excluded: chain D residue 638 LEU Chi-restraints excluded: chain D residue 749 ASN Chi-restraints excluded: chain D residue 751 THR Chi-restraints excluded: chain D residue 776 VAL Chi-restraints excluded: chain D residue 787 GLN Chi-restraints excluded: chain D residue 793 MET Chi-restraints excluded: chain D residue 869 THR Chi-restraints excluded: chain D residue 873 VAL Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 914 VAL Chi-restraints excluded: chain D residue 922 VAL Chi-restraints excluded: chain D residue 947 ARG Chi-restraints excluded: chain D residue 984 LEU Chi-restraints excluded: chain D residue 1059 LEU Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1065 LEU Chi-restraints excluded: chain D residue 1105 GLU Chi-restraints excluded: chain D residue 1127 ASP Chi-restraints excluded: chain D residue 1177 SER Chi-restraints excluded: chain D residue 1184 ILE Chi-restraints excluded: chain D residue 1189 ASP Chi-restraints excluded: chain D residue 1229 VAL Chi-restraints excluded: chain D residue 1230 GLU Chi-restraints excluded: chain D residue 1235 LEU Chi-restraints excluded: chain D residue 1268 THR Chi-restraints excluded: chain E residue 247 LEU Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 262 LEU Chi-restraints excluded: chain E residue 315 ASP Chi-restraints excluded: chain E residue 333 HIS Chi-restraints excluded: chain E residue 376 THR Chi-restraints excluded: chain E residue 409 THR Chi-restraints excluded: chain E residue 415 ASN Chi-restraints excluded: chain E residue 427 VAL Chi-restraints excluded: chain E residue 445 SER Chi-restraints excluded: chain E residue 450 VAL Chi-restraints excluded: chain E residue 479 ILE Chi-restraints excluded: chain E residue 483 LEU Chi-restraints excluded: chain E residue 486 CYS Chi-restraints excluded: chain E residue 493 VAL Chi-restraints excluded: chain E residue 505 MET Chi-restraints excluded: chain E residue 543 LEU Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 586 SER Chi-restraints excluded: chain E residue 595 LEU Chi-restraints excluded: chain E residue 636 LEU Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 650 MET Chi-restraints excluded: chain E residue 661 THR Chi-restraints excluded: chain E residue 679 SER Chi-restraints excluded: chain E residue 708 ILE Chi-restraints excluded: chain E residue 738 VAL Chi-restraints excluded: chain E residue 760 GLU Chi-restraints excluded: chain E residue 777 ASP Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 869 THR Chi-restraints excluded: chain E residue 870 THR Chi-restraints excluded: chain E residue 873 VAL Chi-restraints excluded: chain E residue 922 VAL Chi-restraints excluded: chain E residue 980 SER Chi-restraints excluded: chain E residue 1020 ILE Chi-restraints excluded: chain E residue 1064 ASP Chi-restraints excluded: chain E residue 1065 LEU Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1105 GLU Chi-restraints excluded: chain E residue 1175 ILE Chi-restraints excluded: chain E residue 1189 ASP Chi-restraints excluded: chain E residue 1192 SER Chi-restraints excluded: chain E residue 1206 ASP Chi-restraints excluded: chain E residue 1236 THR Chi-restraints excluded: chain E residue 1243 THR Chi-restraints excluded: chain E residue 1247 LEU Chi-restraints excluded: chain E residue 1256 VAL Chi-restraints excluded: chain H residue 22 THR Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 125 SER Chi-restraints excluded: chain H residue 220 VAL Chi-restraints excluded: chain H residue 223 HIS Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 249 ILE Chi-restraints excluded: chain H residue 356 ASP Chi-restraints excluded: chain H residue 403 ASP Chi-restraints excluded: chain H residue 408 ASP Chi-restraints excluded: chain H residue 420 LEU Chi-restraints excluded: chain H residue 525 ASP Chi-restraints excluded: chain H residue 561 ASP Chi-restraints excluded: chain H residue 586 ASP Chi-restraints excluded: chain H residue 603 VAL Chi-restraints excluded: chain H residue 620 THR Chi-restraints excluded: chain H residue 688 SER Chi-restraints excluded: chain H residue 698 ASP Chi-restraints excluded: chain H residue 791 ASN Chi-restraints excluded: chain H residue 809 MET Chi-restraints excluded: chain H residue 816 SER Chi-restraints excluded: chain H residue 825 VAL Chi-restraints excluded: chain H residue 836 ILE Chi-restraints excluded: chain H residue 849 VAL Chi-restraints excluded: chain H residue 866 THR Chi-restraints excluded: chain H residue 889 MET Chi-restraints excluded: chain H residue 1036 VAL Chi-restraints excluded: chain H residue 1088 SER Chi-restraints excluded: chain H residue 1141 THR Chi-restraints excluded: chain H residue 1263 VAL Chi-restraints excluded: chain H residue 1285 THR Chi-restraints excluded: chain I residue 84 GLN Chi-restraints excluded: chain I residue 133 LEU Chi-restraints excluded: chain I residue 146 LEU Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 223 HIS Chi-restraints excluded: chain I residue 237 THR Chi-restraints excluded: chain I residue 238 LEU Chi-restraints excluded: chain I residue 285 LEU Chi-restraints excluded: chain I residue 365 THR Chi-restraints excluded: chain I residue 373 ASN Chi-restraints excluded: chain I residue 403 ASP Chi-restraints excluded: chain I residue 431 ILE Chi-restraints excluded: chain I residue 440 ASP Chi-restraints excluded: chain I residue 525 ASP Chi-restraints excluded: chain I residue 535 GLN Chi-restraints excluded: chain I residue 562 LEU Chi-restraints excluded: chain I residue 586 ASP Chi-restraints excluded: chain I residue 596 GLU Chi-restraints excluded: chain I residue 650 GLU Chi-restraints excluded: chain I residue 654 VAL Chi-restraints excluded: chain I residue 658 VAL Chi-restraints excluded: chain I residue 717 SER Chi-restraints excluded: chain I residue 830 THR Chi-restraints excluded: chain I residue 860 CYS Chi-restraints excluded: chain I residue 963 MET Chi-restraints excluded: chain I residue 982 VAL Chi-restraints excluded: chain I residue 995 LEU Chi-restraints excluded: chain I residue 1042 LEU Chi-restraints excluded: chain I residue 1135 ASP Chi-restraints excluded: chain I residue 1157 VAL Chi-restraints excluded: chain I residue 1180 THR Chi-restraints excluded: chain J residue 19 GLU Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 98 LEU Chi-restraints excluded: chain J residue 100 ILE Chi-restraints excluded: chain J residue 143 ILE Chi-restraints excluded: chain J residue 173 LEU Chi-restraints excluded: chain J residue 235 LEU Chi-restraints excluded: chain J residue 292 VAL Chi-restraints excluded: chain J residue 304 LEU Chi-restraints excluded: chain J residue 389 ASP Chi-restraints excluded: chain J residue 553 ASP Chi-restraints excluded: chain J residue 579 ASP Chi-restraints excluded: chain J residue 648 ASN Chi-restraints excluded: chain J residue 684 LEU Chi-restraints excluded: chain J residue 708 ILE Chi-restraints excluded: chain J residue 728 SER Chi-restraints excluded: chain J residue 751 VAL Chi-restraints excluded: chain J residue 755 THR Chi-restraints excluded: chain J residue 775 ILE Chi-restraints excluded: chain J residue 816 SER Chi-restraints excluded: chain J residue 823 ASP Chi-restraints excluded: chain J residue 836 ILE Chi-restraints excluded: chain J residue 887 THR Chi-restraints excluded: chain J residue 914 LEU Chi-restraints excluded: chain J residue 942 ILE Chi-restraints excluded: chain J residue 980 THR Chi-restraints excluded: chain J residue 1019 MET Chi-restraints excluded: chain J residue 1240 VAL Chi-restraints excluded: chain K residue 22 THR Chi-restraints excluded: chain K residue 34 LEU Chi-restraints excluded: chain K residue 107 ASN Chi-restraints excluded: chain K residue 125 SER Chi-restraints excluded: chain K residue 136 LEU Chi-restraints excluded: chain K residue 146 LEU Chi-restraints excluded: chain K residue 215 ASP Chi-restraints excluded: chain K residue 223 HIS Chi-restraints excluded: chain K residue 238 LEU Chi-restraints excluded: chain K residue 249 ILE Chi-restraints excluded: chain K residue 277 THR Chi-restraints excluded: chain K residue 314 LEU Chi-restraints excluded: chain K residue 336 SER Chi-restraints excluded: chain K residue 342 THR Chi-restraints excluded: chain K residue 357 SER Chi-restraints excluded: chain K residue 389 ASP Chi-restraints excluded: chain K residue 440 ASP Chi-restraints excluded: chain K residue 447 VAL Chi-restraints excluded: chain K residue 482 SER Chi-restraints excluded: chain K residue 512 VAL Chi-restraints excluded: chain K residue 518 SER Chi-restraints excluded: chain K residue 582 VAL Chi-restraints excluded: chain K residue 590 ILE Chi-restraints excluded: chain K residue 601 SER Chi-restraints excluded: chain K residue 641 ILE Chi-restraints excluded: chain K residue 751 VAL Chi-restraints excluded: chain K residue 752 LEU Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain K residue 825 VAL Chi-restraints excluded: chain K residue 860 CYS Chi-restraints excluded: chain K residue 904 ASP Chi-restraints excluded: chain K residue 914 LEU Chi-restraints excluded: chain K residue 963 MET Chi-restraints excluded: chain K residue 966 LEU Chi-restraints excluded: chain K residue 989 ARG Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain K residue 1028 MET Chi-restraints excluded: chain K residue 1055 CYS Chi-restraints excluded: chain K residue 1083 ASN Chi-restraints excluded: chain K residue 1121 SER Chi-restraints excluded: chain K residue 1206 VAL Chi-restraints excluded: chain L residue 23 ARG Chi-restraints excluded: chain L residue 47 ARG Chi-restraints excluded: chain L residue 100 ILE Chi-restraints excluded: chain L residue 141 THR Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 305 SER Chi-restraints excluded: chain L residue 379 MET Chi-restraints excluded: chain L residue 384 LEU Chi-restraints excluded: chain L residue 494 TYR Chi-restraints excluded: chain L residue 506 LEU Chi-restraints excluded: chain L residue 507 ARG Chi-restraints excluded: chain L residue 561 ASP Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 582 VAL Chi-restraints excluded: chain L residue 623 VAL Chi-restraints excluded: chain L residue 645 VAL Chi-restraints excluded: chain L residue 710 SER Chi-restraints excluded: chain L residue 711 ILE Chi-restraints excluded: chain L residue 798 ILE Chi-restraints excluded: chain L residue 815 VAL Chi-restraints excluded: chain L residue 854 THR Chi-restraints excluded: chain L residue 858 ASN Chi-restraints excluded: chain L residue 879 THR Chi-restraints excluded: chain L residue 881 VAL Chi-restraints excluded: chain L residue 887 THR Chi-restraints excluded: chain L residue 901 MET Chi-restraints excluded: chain L residue 923 LEU Chi-restraints excluded: chain L residue 963 MET Chi-restraints excluded: chain L residue 982 VAL Chi-restraints excluded: chain L residue 993 LEU Chi-restraints excluded: chain L residue 1153 LEU Chi-restraints excluded: chain L residue 1180 THR Chi-restraints excluded: chain L residue 1235 MET Chi-restraints excluded: chain R residue 62 THR Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 85 THR Chi-restraints excluded: chain R residue 99 ILE Chi-restraints excluded: chain R residue 100 VAL Chi-restraints excluded: chain R residue 109 LEU Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 181 LEU Chi-restraints excluded: chain R residue 208 LEU Chi-restraints excluded: chain R residue 217 LEU Chi-restraints excluded: chain R residue 218 MET Chi-restraints excluded: chain R residue 233 LEU Chi-restraints excluded: chain R residue 248 SER Chi-restraints excluded: chain R residue 263 SER Chi-restraints excluded: chain R residue 316 LEU Chi-restraints excluded: chain R residue 397 VAL Chi-restraints excluded: chain R residue 431 LEU Chi-restraints excluded: chain R residue 441 ARG Chi-restraints excluded: chain R residue 446 LEU Chi-restraints excluded: chain R residue 454 GLN Chi-restraints excluded: chain R residue 512 ASP Chi-restraints excluded: chain R residue 514 SER Chi-restraints excluded: chain R residue 535 GLN Chi-restraints excluded: chain R residue 564 ILE Chi-restraints excluded: chain R residue 565 GLU Chi-restraints excluded: chain R residue 713 ASP Chi-restraints excluded: chain R residue 719 LEU Chi-restraints excluded: chain R residue 724 THR Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 812 GLU Chi-restraints excluded: chain R residue 894 THR Chi-restraints excluded: chain R residue 942 LEU Chi-restraints excluded: chain R residue 984 LEU Chi-restraints excluded: chain R residue 1003 ILE Chi-restraints excluded: chain R residue 1057 LEU Chi-restraints excluded: chain R residue 1084 LEU Chi-restraints excluded: chain R residue 1116 VAL Chi-restraints excluded: chain R residue 1165 GLN Chi-restraints excluded: chain R residue 1183 THR Chi-restraints excluded: chain R residue 1203 ASP Chi-restraints excluded: chain R residue 1238 VAL Chi-restraints excluded: chain U residue 58 ASP Chi-restraints excluded: chain U residue 63 LEU Chi-restraints excluded: chain U residue 102 LEU Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 143 THR Chi-restraints excluded: chain U residue 152 GLU Chi-restraints excluded: chain U residue 218 MET Chi-restraints excluded: chain U residue 223 ILE Chi-restraints excluded: chain U residue 231 ILE Chi-restraints excluded: chain U residue 301 LEU Chi-restraints excluded: chain U residue 304 VAL Chi-restraints excluded: chain U residue 305 VAL Chi-restraints excluded: chain U residue 327 ILE Chi-restraints excluded: chain U residue 382 ILE Chi-restraints excluded: chain U residue 401 ASP Chi-restraints excluded: chain U residue 404 ASP Chi-restraints excluded: chain U residue 405 PHE Chi-restraints excluded: chain U residue 434 VAL Chi-restraints excluded: chain U residue 447 GLU Chi-restraints excluded: chain U residue 461 MET Chi-restraints excluded: chain U residue 488 HIS Chi-restraints excluded: chain U residue 490 ASP Chi-restraints excluded: chain U residue 582 SER Chi-restraints excluded: chain U residue 617 GLU Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 688 LYS Chi-restraints excluded: chain U residue 700 PHE Chi-restraints excluded: chain U residue 704 THR Chi-restraints excluded: chain U residue 729 LEU Chi-restraints excluded: chain a residue 248 LEU Chi-restraints excluded: chain a residue 256 VAL Chi-restraints excluded: chain a residue 294 SER Chi-restraints excluded: chain a residue 305 VAL Chi-restraints excluded: chain a residue 314 VAL Chi-restraints excluded: chain a residue 366 VAL Chi-restraints excluded: chain a residue 376 THR Chi-restraints excluded: chain a residue 393 SER Chi-restraints excluded: chain a residue 416 VAL Chi-restraints excluded: chain a residue 444 MET Chi-restraints excluded: chain a residue 446 GLU Chi-restraints excluded: chain a residue 491 VAL Chi-restraints excluded: chain a residue 493 VAL Chi-restraints excluded: chain a residue 500 SER Chi-restraints excluded: chain a residue 523 MET Chi-restraints excluded: chain a residue 541 VAL Chi-restraints excluded: chain a residue 554 THR Chi-restraints excluded: chain a residue 557 SER Chi-restraints excluded: chain a residue 578 LEU Chi-restraints excluded: chain a residue 604 VAL Chi-restraints excluded: chain a residue 622 SER Chi-restraints excluded: chain a residue 670 THR Chi-restraints excluded: chain a residue 719 ILE Chi-restraints excluded: chain a residue 721 TYR Chi-restraints excluded: chain a residue 755 LEU Chi-restraints excluded: chain a residue 845 THR Chi-restraints excluded: chain a residue 888 SER Chi-restraints excluded: chain a residue 922 VAL Chi-restraints excluded: chain a residue 945 VAL Chi-restraints excluded: chain a residue 950 ASP Chi-restraints excluded: chain a residue 1002 GLN Chi-restraints excluded: chain a residue 1057 SER Chi-restraints excluded: chain a residue 1066 VAL Chi-restraints excluded: chain a residue 1170 ILE Chi-restraints excluded: chain a residue 1171 THR Chi-restraints excluded: chain a residue 1185 SER Chi-restraints excluded: chain a residue 1189 ASP Chi-restraints excluded: chain a residue 1199 ILE Chi-restraints excluded: chain a residue 1229 VAL Chi-restraints excluded: chain a residue 1253 LEU Chi-restraints excluded: chain a residue 1260 TYR Chi-restraints excluded: chain a residue 1268 THR Chi-restraints excluded: chain a residue 1274 VAL Chi-restraints excluded: chain b residue 219 HIS Chi-restraints excluded: chain b residue 269 VAL Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 338 LEU Chi-restraints excluded: chain b residue 361 MET Chi-restraints excluded: chain b residue 393 SER Chi-restraints excluded: chain b residue 416 VAL Chi-restraints excluded: chain b residue 423 VAL Chi-restraints excluded: chain b residue 425 SER Chi-restraints excluded: chain b residue 444 MET Chi-restraints excluded: chain b residue 454 SER Chi-restraints excluded: chain b residue 480 GLU Chi-restraints excluded: chain b residue 519 ILE Chi-restraints excluded: chain b residue 522 VAL Chi-restraints excluded: chain b residue 530 THR Chi-restraints excluded: chain b residue 604 VAL Chi-restraints excluded: chain b residue 610 ASP Chi-restraints excluded: chain b residue 612 SER Chi-restraints excluded: chain b residue 620 VAL Chi-restraints excluded: chain b residue 622 SER Chi-restraints excluded: chain b residue 623 LEU Chi-restraints excluded: chain b residue 641 ASP Chi-restraints excluded: chain b residue 661 THR Chi-restraints excluded: chain b residue 664 MET Chi-restraints excluded: chain b residue 670 THR Chi-restraints excluded: chain b residue 680 THR Chi-restraints excluded: chain b residue 695 SER Chi-restraints excluded: chain b residue 723 THR Chi-restraints excluded: chain b residue 726 VAL Chi-restraints excluded: chain b residue 754 THR Chi-restraints excluded: chain b residue 802 LEU Chi-restraints excluded: chain b residue 818 GLU Chi-restraints excluded: chain b residue 833 VAL Chi-restraints excluded: chain b residue 850 THR Chi-restraints excluded: chain b residue 866 THR Chi-restraints excluded: chain b residue 878 ASP Chi-restraints excluded: chain b residue 922 VAL Chi-restraints excluded: chain b residue 946 ASP Chi-restraints excluded: chain b residue 988 LEU Chi-restraints excluded: chain b residue 1064 ASP Chi-restraints excluded: chain b residue 1080 ASP Chi-restraints excluded: chain b residue 1084 SER Chi-restraints excluded: chain b residue 1093 MET Chi-restraints excluded: chain b residue 1118 ASN Chi-restraints excluded: chain b residue 1127 ASP Chi-restraints excluded: chain b residue 1243 THR Chi-restraints excluded: chain b residue 1274 VAL Chi-restraints excluded: chain c residue 236 SER Chi-restraints excluded: chain c residue 251 ASP Chi-restraints excluded: chain c residue 252 THR Chi-restraints excluded: chain c residue 287 THR Chi-restraints excluded: chain c residue 298 GLU Chi-restraints excluded: chain c residue 333 HIS Chi-restraints excluded: chain c residue 336 LYS Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 346 VAL Chi-restraints excluded: chain c residue 376 THR Chi-restraints excluded: chain c residue 425 SER Chi-restraints excluded: chain c residue 457 LEU Chi-restraints excluded: chain c residue 492 THR Chi-restraints excluded: chain c residue 493 VAL Chi-restraints excluded: chain c residue 520 ILE Chi-restraints excluded: chain c residue 536 LEU Chi-restraints excluded: chain c residue 543 LEU Chi-restraints excluded: chain c residue 547 SER Chi-restraints excluded: chain c residue 549 LEU Chi-restraints excluded: chain c residue 638 LEU Chi-restraints excluded: chain c residue 680 THR Chi-restraints excluded: chain c residue 725 ASN Chi-restraints excluded: chain c residue 731 ASN Chi-restraints excluded: chain c residue 755 LEU Chi-restraints excluded: chain c residue 822 ILE Chi-restraints excluded: chain c residue 840 ARG Chi-restraints excluded: chain c residue 858 THR Chi-restraints excluded: chain c residue 859 GLN Chi-restraints excluded: chain c residue 922 VAL Chi-restraints excluded: chain c residue 938 ILE Chi-restraints excluded: chain c residue 1008 THR Chi-restraints excluded: chain c residue 1019 VAL Chi-restraints excluded: chain c residue 1027 THR Chi-restraints excluded: chain c residue 1045 ILE Chi-restraints excluded: chain c residue 1050 VAL Chi-restraints excluded: chain c residue 1052 SER Chi-restraints excluded: chain c residue 1059 LEU Chi-restraints excluded: chain c residue 1064 ASP Chi-restraints excluded: chain c residue 1118 ASN Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1185 SER Chi-restraints excluded: chain c residue 1200 ILE Chi-restraints excluded: chain c residue 1215 SER Chi-restraints excluded: chain c residue 1239 ASP Chi-restraints excluded: chain c residue 1243 THR Chi-restraints excluded: chain c residue 1271 VAL Chi-restraints excluded: chain d residue 219 HIS Chi-restraints excluded: chain d residue 224 ILE Chi-restraints excluded: chain d residue 252 THR Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 276 VAL Chi-restraints excluded: chain d residue 302 SER Chi-restraints excluded: chain d residue 306 VAL Chi-restraints excluded: chain d residue 366 VAL Chi-restraints excluded: chain d residue 405 ILE Chi-restraints excluded: chain d residue 409 THR Chi-restraints excluded: chain d residue 417 SER Chi-restraints excluded: chain d residue 425 SER Chi-restraints excluded: chain d residue 460 SER Chi-restraints excluded: chain d residue 474 ILE Chi-restraints excluded: chain d residue 480 GLU Chi-restraints excluded: chain d residue 522 VAL Chi-restraints excluded: chain d residue 541 VAL Chi-restraints excluded: chain d residue 547 SER Chi-restraints excluded: chain d residue 604 VAL Chi-restraints excluded: chain d residue 607 VAL Chi-restraints excluded: chain d residue 624 GLU Chi-restraints excluded: chain d residue 697 ILE Chi-restraints excluded: chain d residue 750 VAL Chi-restraints excluded: chain d residue 751 THR Chi-restraints excluded: chain d residue 754 THR Chi-restraints excluded: chain d residue 806 MET Chi-restraints excluded: chain d residue 850 THR Chi-restraints excluded: chain d residue 857 ILE Chi-restraints excluded: chain d residue 858 THR Chi-restraints excluded: chain d residue 863 SER Chi-restraints excluded: chain d residue 871 VAL Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 969 VAL Chi-restraints excluded: chain d residue 975 THR Chi-restraints excluded: chain d residue 984 LEU Chi-restraints excluded: chain d residue 989 SER Chi-restraints excluded: chain d residue 1044 ASP Chi-restraints excluded: chain d residue 1052 SER Chi-restraints excluded: chain d residue 1070 ASP Chi-restraints excluded: chain d residue 1105 GLU Chi-restraints excluded: chain d residue 1141 MET Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1185 SER Chi-restraints excluded: chain d residue 1186 SER Chi-restraints excluded: chain d residue 1191 SER Chi-restraints excluded: chain d residue 1209 LEU Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 272 VAL Chi-restraints excluded: chain e residue 276 VAL Chi-restraints excluded: chain e residue 343 THR Chi-restraints excluded: chain e residue 376 THR Chi-restraints excluded: chain e residue 440 MET Chi-restraints excluded: chain e residue 480 GLU Chi-restraints excluded: chain e residue 531 VAL Chi-restraints excluded: chain e residue 557 SER Chi-restraints excluded: chain e residue 559 THR Chi-restraints excluded: chain e residue 578 LEU Chi-restraints excluded: chain e residue 607 VAL Chi-restraints excluded: chain e residue 620 VAL Chi-restraints excluded: chain e residue 628 ASP Chi-restraints excluded: chain e residue 638 LEU Chi-restraints excluded: chain e residue 668 ILE Chi-restraints excluded: chain e residue 670 THR Chi-restraints excluded: chain e residue 680 THR Chi-restraints excluded: chain e residue 731 ASN Chi-restraints excluded: chain e residue 752 THR Chi-restraints excluded: chain e residue 822 ILE Chi-restraints excluded: chain e residue 826 LEU Chi-restraints excluded: chain e residue 886 LEU Chi-restraints excluded: chain e residue 933 THR Chi-restraints excluded: chain e residue 1008 THR Chi-restraints excluded: chain e residue 1033 HIS Chi-restraints excluded: chain e residue 1044 ASP Chi-restraints excluded: chain e residue 1045 ILE Chi-restraints excluded: chain e residue 1064 ASP Chi-restraints excluded: chain e residue 1161 ASN Chi-restraints excluded: chain e residue 1171 THR Chi-restraints excluded: chain e residue 1189 ASP Chi-restraints excluded: chain e residue 1202 THR Chi-restraints excluded: chain e residue 1229 VAL Chi-restraints excluded: chain e residue 1247 LEU Chi-restraints excluded: chain e residue 1251 VAL Chi-restraints excluded: chain e residue 1255 ASN Chi-restraints excluded: chain e residue 1256 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1969 random chunks: chunk 957 optimal weight: 6.9990 chunk 1240 optimal weight: 30.0000 chunk 1663 optimal weight: 0.9990 chunk 478 optimal weight: 6.9990 chunk 1440 optimal weight: 20.0000 chunk 230 optimal weight: 8.9990 chunk 434 optimal weight: 3.9990 chunk 1564 optimal weight: 6.9990 chunk 654 optimal weight: 0.7980 chunk 1606 optimal weight: 0.0770 chunk 198 optimal weight: 5.9990 overall best weight: 2.3744 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 109 GLN 1 138 ASN ** 1 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 75 ASN 3 63 GLN 3 119 GLN ** 3 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1233 ASN B 558 ASN ** B 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 746 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 917 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 710 HIS D 929 GLN D1233 ASN D1246 GLN ** E 533 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 223 HIS ** H 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 797 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 572 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 791 ASN ** J1211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 333 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 347 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K1048 ASN K1079 GLN L 247 HIS ** L 736 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 607 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1021 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R1144 GLN U 536 ASN a 331 ASN ** a 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 533 GLN a 558 ASN a1205 ASN ** a1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c1123 ASN ** d 199 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 690 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 787 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 731 ASN e 787 GLN ** e1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3525 r_free = 0.3525 target = 0.123149 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3147 r_free = 0.3147 target = 0.096737 restraints weight = 304519.740| |-----------------------------------------------------------------------------| r_work (start): 0.3123 rms_B_bonded: 3.36 r_work: 0.2997 rms_B_bonded: 3.77 restraints_weight: 0.5000 r_work (final): 0.2997 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8349 moved from start: 0.5399 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.087 160333 Z= 0.200 Angle : 0.644 14.674 219147 Z= 0.321 Chirality : 0.045 0.339 24832 Planarity : 0.005 0.077 28315 Dihedral : 5.578 173.643 21887 Min Nonbonded Distance : 1.886 Molprobity Statistics. All-atom Clashscore : 11.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.46 % Favored : 95.54 % Rotamer: Outliers : 4.05 % Allowed : 25.05 % Favored : 70.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.14 (0.06), residues: 19709 helix: 1.48 (0.07), residues: 6564 sheet: -0.49 (0.10), residues: 2606 loop : -1.03 (0.06), residues: 10539 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.070 0.001 TRP U 479 HIS 0.015 0.001 HIS H 223 PHE 0.043 0.001 PHE B 588 TYR 0.037 0.001 TYR J 200 ARG 0.016 0.000 ARG R 122 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 116531.70 seconds wall clock time: 1988 minutes 4.59 seconds (119284.59 seconds total)