Starting phenix.real_space_refine on Thu Feb 22 08:12:42 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7eto_31301/02_2024/7eto_31301.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7eto_31301/02_2024/7eto_31301.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7eto_31301/02_2024/7eto_31301.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7eto_31301/02_2024/7eto_31301.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7eto_31301/02_2024/7eto_31301.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7eto_31301/02_2024/7eto_31301.pdb" } resolution = 4.0 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= 0.009 sd= 0.019 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: 4 Type Number sf(0) Gaussians S 577 5.16 5 C 62784 2.51 5 N 17313 2.21 5 O 18000 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "x ARG 10": "NH1" <-> "NH2" Residue "x ASP 28": "OD1" <-> "OD2" Residue "x GLU 32": "OE1" <-> "OE2" Residue "x GLU 43": "OE1" <-> "OE2" Residue "x GLU 65": "OE1" <-> "OE2" Residue "x GLU 78": "OE1" <-> "OE2" Residue "x GLU 79": "OE1" <-> "OE2" Residue "x PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 98": "OD1" <-> "OD2" Residue "x ASP 104": "OD1" <-> "OD2" Residue "x PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 121": "OD1" <-> "OD2" Residue "x GLU 123": "OE1" <-> "OE2" Residue "x GLU 142": "OE1" <-> "OE2" Residue "x PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 163": "OE1" <-> "OE2" Residue "x GLU 168": "OE1" <-> "OE2" Residue "x GLU 169": "OE1" <-> "OE2" Residue "x GLU 172": "OE1" <-> "OE2" Residue "x ARG 176": "NH1" <-> "NH2" Residue "x ARG 190": "NH1" <-> "NH2" Residue "x GLU 218": "OE1" <-> "OE2" Residue "x GLU 219": "OE1" <-> "OE2" Residue "x GLU 221": "OE1" <-> "OE2" Residue "x GLU 230": "OE1" <-> "OE2" Residue "x GLU 238": "OE1" <-> "OE2" Residue "x GLU 259": "OE1" <-> "OE2" Residue "x GLU 269": "OE1" <-> "OE2" Residue "x GLU 273": "OE1" <-> "OE2" Residue "x ASP 274": "OD1" <-> "OD2" Residue "x ASP 280": "OD1" <-> "OD2" Residue "h ASP 20": "OD1" <-> "OD2" Residue "h TYR 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 106": "OD1" <-> "OD2" Residue "h GLU 145": "OE1" <-> "OE2" Residue "h ASP 190": "OD1" <-> "OD2" Residue "h GLU 225": "OE1" <-> "OE2" Residue "h GLU 236": "OE1" <-> "OE2" Residue "h GLU 244": "OE1" <-> "OE2" Residue "h GLU 249": "OE1" <-> "OE2" Residue "h ARG 251": "NH1" <-> "NH2" Residue "h ASP 262": "OD1" <-> "OD2" Residue "h ARG 276": "NH1" <-> "NH2" Residue "h ASP 279": "OD1" <-> "OD2" Residue "h ASP 280": "OD1" <-> "OD2" Residue "I ASP 20": "OD1" <-> "OD2" Residue "I ARG 60": "NH1" <-> "NH2" Residue "I ARG 74": "NH1" <-> "NH2" Residue "I ARG 75": "NH1" <-> "NH2" Residue "I GLU 131": "OE1" <-> "OE2" Residue "I ARG 160": "NH1" <-> "NH2" Residue "I GLU 163": "OE1" <-> "OE2" Residue "I ARG 178": "NH1" <-> "NH2" Residue "I GLU 213": "OE1" <-> "OE2" Residue "I ARG 220": "NH1" <-> "NH2" Residue "I ARG 243": "NH1" <-> "NH2" Residue "I GLU 244": "OE1" <-> "OE2" Residue "I ARG 245": "NH1" <-> "NH2" Residue "I GLU 249": "OE1" <-> "OE2" Residue "I ASP 263": "OD1" <-> "OD2" Residue "I GLU 264": "OE1" <-> "OE2" Residue "H ASP 2230": "OD1" <-> "OD2" Residue "H PHE 2237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 5": "OE1" <-> "OE2" Residue "n ASP 20": "OD1" <-> "OD2" Residue "n ARG 56": "NH1" <-> "NH2" Residue "n GLU 163": "OE1" <-> "OE2" Residue "n GLU 213": "OE1" <-> "OE2" Residue "n ASP 263": "OD1" <-> "OD2" Residue "n GLU 264": "OE1" <-> "OE2" Residue "n ASP 280": "OD1" <-> "OD2" Residue "o ARG 74": "NH1" <-> "NH2" Residue "o ARG 75": "NH1" <-> "NH2" Residue "o GLU 131": "OE1" <-> "OE2" Residue "o GLU 145": "OE1" <-> "OE2" Residue "o ARG 160": "NH1" <-> "NH2" Residue "o GLU 163": "OE1" <-> "OE2" Residue "o ARG 178": "NH1" <-> "NH2" Residue "o ARG 220": "NH1" <-> "NH2" Residue "o ARG 243": "NH1" <-> "NH2" Residue "o ASP 262": "OD1" <-> "OD2" Residue "o ASP 263": "OD1" <-> "OD2" Residue "o ASP 280": "OD1" <-> "OD2" Residue "o ASP 292": "OD1" <-> "OD2" Residue "o ASP 296": "OD1" <-> "OD2" Residue "g GLU 177": "OE1" <-> "OE2" Residue "g ARG 179": "NH1" <-> "NH2" Residue "g ASP 217": "OD1" <-> "OD2" Residue "g ARG 237": "NH1" <-> "NH2" Residue "m GLU 54": "OE1" <-> "OE2" Residue "m GLU 60": "OE1" <-> "OE2" Residue "m ARG 78": "NH1" <-> "NH2" Residue "m ARG 112": "NH1" <-> "NH2" Residue "m GLU 177": "OE1" <-> "OE2" Residue "m TYR 184": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 277": "OD1" <-> "OD2" Residue "M GLU 12": "OE1" <-> "OE2" Residue "M GLU 19": "OE1" <-> "OE2" Residue "M GLU 35": "OE1" <-> "OE2" Residue "M ARG 41": "NH1" <-> "NH2" Residue "M TYR 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 46": "NH1" <-> "NH2" Residue "M ARG 53": "NH1" <-> "NH2" Residue "M ARG 57": "NH1" <-> "NH2" Residue "M ARG 80": "NH1" <-> "NH2" Residue "M GLU 85": "OE1" <-> "OE2" Residue "M ARG 91": "NH1" <-> "NH2" Residue "M GLU 119": "OE1" <-> "OE2" Residue "M ARG 123": "NH1" <-> "NH2" Residue "M ARG 135": "NH1" <-> "NH2" Residue "M PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 171": "OE1" <-> "OE2" Residue "M ARG 302": "NH1" <-> "NH2" Residue "M GLU 305": "OE1" <-> "OE2" Residue "M ASP 319": "OD1" <-> "OD2" Residue "M ARG 325": "NH1" <-> "NH2" Residue "M ARG 337": "NH1" <-> "NH2" Residue "M GLU 340": "OE1" <-> "OE2" Residue "M GLU 349": "OE1" <-> "OE2" Residue "M ASP 355": "OD1" <-> "OD2" Residue "M ARG 369": "NH1" <-> "NH2" Residue "M ARG 372": "NH1" <-> "NH2" Residue "M ASP 373": "OD1" <-> "OD2" Residue "M GLU 374": "OE1" <-> "OE2" Residue "M ARG 380": "NH1" <-> "NH2" Residue "M PHE 390": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 396": "NH1" <-> "NH2" Residue "M ARG 401": "NH1" <-> "NH2" Residue "M GLU 405": "OE1" <-> "OE2" Residue "M ARG 408": "NH1" <-> "NH2" Residue "M ASP 416": "OD1" <-> "OD2" Residue "M ARG 434": "NH1" <-> "NH2" Residue "M ARG 447": "NH1" <-> "NH2" Residue "M ARG 449": "NH1" <-> "NH2" Residue "M GLU 456": "OE1" <-> "OE2" Residue "M ARG 462": "NH1" <-> "NH2" Residue "M ARG 492": "NH1" <-> "NH2" Residue "M ARG 498": "NH1" <-> "NH2" Residue "M ARG 507": "NH1" <-> "NH2" Residue "M ARG 508": "NH1" <-> "NH2" Residue "M ARG 513": "NH1" <-> "NH2" Residue "M ASP 530": "OD1" <-> "OD2" Residue "M ARG 544": "NH1" <-> "NH2" Residue "M PHE 559": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 578": "OE1" <-> "OE2" Residue "M ARG 587": "NH1" <-> "NH2" Residue "M ARG 588": "NH1" <-> "NH2" Residue "N GLU 17": "OE1" <-> "OE2" Residue "N GLU 20": "OE1" <-> "OE2" Residue "N GLU 21": "OE1" <-> "OE2" Residue "N ARG 25": "NH1" <-> "NH2" Residue "N ARG 29": "NH1" <-> "NH2" Residue "N ARG 32": "NH1" <-> "NH2" Residue "N GLU 36": "OE1" <-> "OE2" Residue "N ASP 37": "OD1" <-> "OD2" Residue "N ARG 43": "NH1" <-> "NH2" Residue "N ARG 48": "NH1" <-> "NH2" Residue "N GLU 64": "OE1" <-> "OE2" Residue "O PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 20": "OE1" <-> "OE2" Residue "O ARG 55": "NH1" <-> "NH2" Residue "O GLU 80": "OE1" <-> "OE2" Residue "1 ASP 28": "OD1" <-> "OD2" Residue "1 GLU 43": "OE1" <-> "OE2" Residue "1 GLU 55": "OE1" <-> "OE2" Residue "1 TYR 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 65": "OE1" <-> "OE2" Residue "1 GLU 113": "OE1" <-> "OE2" Residue "1 ASP 121": "OD1" <-> "OD2" Residue "1 GLU 123": "OE1" <-> "OE2" Residue "1 GLU 163": "OE1" <-> "OE2" Residue "1 GLU 169": "OE1" <-> "OE2" Residue "1 GLU 172": "OE1" <-> "OE2" Residue "1 ARG 190": "NH1" <-> "NH2" Residue "1 GLU 218": "OE1" <-> "OE2" Residue "1 GLU 219": "OE1" <-> "OE2" Residue "1 GLU 230": "OE1" <-> "OE2" Residue "1 GLU 238": "OE1" <-> "OE2" Residue "1 GLU 269": "OE1" <-> "OE2" Residue "1 GLU 273": "OE1" <-> "OE2" Residue "1 ASP 274": "OD1" <-> "OD2" Residue "1 TYR 278": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 27": "OE1" <-> "OE2" Residue "Q GLU 31": "OE1" <-> "OE2" Residue "Q ASP 56": "OD1" <-> "OD2" Residue "Q ASP 63": "OD1" <-> "OD2" Residue "R GLU 31": "OE1" <-> "OE2" Residue "R GLU 34": "OE1" <-> "OE2" Residue "R ASP 56": "OD1" <-> "OD2" Residue "S GLU 34": "OE1" <-> "OE2" Residue "T GLU 27": "OE1" <-> "OE2" Residue "T GLU 34": "OE1" <-> "OE2" Residue "T PHE 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 63": "OD1" <-> "OD2" Residue "i ASP 15": "OD1" <-> "OD2" Residue "i GLU 27": "OE1" <-> "OE2" Residue "i ASP 56": "OD1" <-> "OD2" Residue "i ARG 74": "NH1" <-> "NH2" Residue "j GLU 27": "OE1" <-> "OE2" Residue "j GLU 34": "OE1" <-> "OE2" Residue "j ARG 72": "NH1" <-> "NH2" Residue "a ARG 110": "NH1" <-> "NH2" Residue "a ARG 162": "NH1" <-> "NH2" Residue "a ARG 173": "NH1" <-> "NH2" Residue "a ARG 212": "NH1" <-> "NH2" Residue "a ARG 234": "NH1" <-> "NH2" Residue "a GLU 403": "OE1" <-> "OE2" Residue "a ARG 405": "NH1" <-> "NH2" Residue "a ARG 433": "NH1" <-> "NH2" Residue "a ASP 434": "OD1" <-> "OD2" Residue "a GLU 456": "OE1" <-> "OE2" Residue "a GLU 511": "OE1" <-> "OE2" Residue "a ASP 520": "OD1" <-> "OD2" Residue "a ARG 555": "NH1" <-> "NH2" Residue "a GLU 572": "OE1" <-> "OE2" Residue "a ARG 574": "NH1" <-> "NH2" Residue "a GLU 577": "OE1" <-> "OE2" Residue "a PHE 597": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 642": "NH1" <-> "NH2" Residue "a ASP 663": "OD1" <-> "OD2" Residue "a GLU 700": "OE1" <-> "OE2" Residue "a GLU 701": "OE1" <-> "OE2" Residue "a GLU 764": "OE1" <-> "OE2" Residue "a GLU 777": "OE1" <-> "OE2" Residue "a PHE 784": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 844": "OD1" <-> "OD2" Residue "a GLU 855": "OE1" <-> "OE2" Residue "a GLU 859": "OE1" <-> "OE2" Residue "a ASP 867": "OD1" <-> "OD2" Residue "a GLU 894": "OE1" <-> "OE2" Residue "a ARG 904": "NH1" <-> "NH2" Residue "a GLU 932": "OE1" <-> "OE2" Residue "a PHE 939": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 941": "NH1" <-> "NH2" Residue "a GLU 982": "OE1" <-> "OE2" Residue "a GLU 1067": "OE1" <-> "OE2" Residue "a GLU 1068": "OE1" <-> "OE2" Residue "a GLU 1126": "OE1" <-> "OE2" Residue "a ARG 1132": "NH1" <-> "NH2" Residue "a PHE 1153": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 1250": "OE1" <-> "OE2" Residue "a ASP 1283": "OD1" <-> "OD2" Residue "a GLU 1284": "OE1" <-> "OE2" Residue "a GLU 1312": "OE1" <-> "OE2" Residue "a GLU 1320": "OE1" <-> "OE2" Residue "A GLU 2": "OE1" <-> "OE2" Residue "A GLU 30": "OE1" <-> "OE2" Residue "A GLU 44": "OE1" <-> "OE2" Residue "A PHE 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 99": "NH1" <-> "NH2" Residue "A GLU 155": "OE1" <-> "OE2" Residue "A ASP 169": "OD1" <-> "OD2" Residue "A GLU 172": "OE1" <-> "OE2" Residue "A PHE 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 234": "NH1" <-> "NH2" Residue "A GLU 370": "OE1" <-> "OE2" Residue "A ASP 390": "OD1" <-> "OD2" Residue "A PHE 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 433": "NH1" <-> "NH2" Residue "A ASP 444": "OD1" <-> "OD2" Residue "A GLU 456": "OE1" <-> "OE2" Residue "A GLU 466": "OE1" <-> "OE2" Residue "A PHE 516": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 532": "OE1" <-> "OE2" Residue "A PHE 539": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 547": "OE1" <-> "OE2" Residue "A ARG 555": "NH1" <-> "NH2" Residue "A ASP 563": "OD1" <-> "OD2" Residue "A ARG 574": "NH1" <-> "NH2" Residue "A GLU 591": "OE1" <-> "OE2" Residue "A ASP 614": "OD1" <-> "OD2" Residue "A ARG 642": "NH1" <-> "NH2" Residue "A GLU 659": "OE1" <-> "OE2" Residue "A GLU 700": "OE1" <-> "OE2" Residue "A TYR 706": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 712": "OD1" <-> "OD2" Residue "A GLU 728": "OE1" <-> "OE2" Residue "A ASP 763": "OD1" <-> "OD2" Residue "A GLU 764": "OE1" <-> "OE2" Residue "A ASP 769": "OD1" <-> "OD2" Residue "A ASP 810": "OD1" <-> "OD2" Residue "A GLU 855": "OE1" <-> "OE2" Residue "A GLU 862": "OE1" <-> "OE2" Residue "A ASP 867": "OD1" <-> "OD2" Residue "A ARG 877": "NH1" <-> "NH2" Residue "A GLU 878": "OE1" <-> "OE2" Residue "A ARG 904": "NH1" <-> "NH2" Residue "A ARG 941": "NH1" <-> "NH2" Residue "A ASP 955": "OD1" <-> "OD2" Residue "A ASP 1040": "OD1" <-> "OD2" Residue "A PHE 1042": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 1043": "OE1" <-> "OE2" Residue "A ASP 1112": "OD1" <-> "OD2" Residue "A ASP 1125": "OD1" <-> "OD2" Residue "A ARG 1132": "NH1" <-> "NH2" Residue "A ASP 1203": "OD1" <-> "OD2" Residue "A TYR 1205": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 1208": "OE1" <-> "OE2" Residue "A GLU 1270": "OE1" <-> "OE2" Residue "A ASP 1283": "OD1" <-> "OD2" Residue "A GLU 1312": "OE1" <-> "OE2" Residue "A ARG 1316": "NH1" <-> "NH2" Residue "A GLU 1348": "OE1" <-> "OE2" Residue "A TYR 1354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 62": "OE1" <-> "OE2" Residue "B ARG 162": "NH1" <-> "NH2" Residue "B ARG 173": "NH1" <-> "NH2" Residue "B ARG 209": "NH1" <-> "NH2" Residue "B ARG 212": "NH1" <-> "NH2" Residue "B ARG 234": "NH1" <-> "NH2" Residue "B PHE 242": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 310": "OE1" <-> "OE2" Residue "B GLU 364": "OE1" <-> "OE2" Residue "B GLU 386": "OE1" <-> "OE2" Residue "B ASP 390": "OD1" <-> "OD2" Residue "B ARG 405": "NH1" <-> "NH2" Residue "B ARG 433": "NH1" <-> "NH2" Residue "B PHE 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 466": "OE1" <-> "OE2" Residue "B GLU 511": "OE1" <-> "OE2" Residue "B ASP 520": "OD1" <-> "OD2" Residue "B GLU 547": "OE1" <-> "OE2" Residue "B ARG 574": "NH1" <-> "NH2" Residue "B GLU 577": "OE1" <-> "OE2" Residue "B ASP 589": "OD1" <-> "OD2" Residue "B ARG 642": "NH1" <-> "NH2" Residue "B PHE 672": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 686": "NH1" <-> "NH2" Residue "B PHE 719": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 725": "NH1" <-> "NH2" Residue "B GLU 728": "OE1" <-> "OE2" Residue "B ASP 735": "OD1" <-> "OD2" Residue "B ASP 753": "OD1" <-> "OD2" Residue "B TYR 771": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 772": "NH1" <-> "NH2" Residue "B ASP 775": "OD1" <-> "OD2" Residue "B GLU 777": "OE1" <-> "OE2" Residue "B PHE 784": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 812": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 844": "OD1" <-> "OD2" Residue "B GLU 855": "OE1" <-> "OE2" Residue "B GLU 859": "OE1" <-> "OE2" Residue "B GLU 862": "OE1" <-> "OE2" Residue "B GLU 888": "OE1" <-> "OE2" Residue "B ARG 904": "NH1" <-> "NH2" Residue "B GLU 932": "OE1" <-> "OE2" Residue "B ARG 941": "NH1" <-> "NH2" Residue "B GLU 962": "OE1" <-> "OE2" Residue "B ASP 1040": "OD1" <-> "OD2" Residue "B ASP 1112": "OD1" <-> "OD2" Residue "B PHE 1117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 1132": "NH1" <-> "NH2" Residue "B ASP 1216": "OD1" <-> "OD2" Residue "B GLU 1250": "OE1" <-> "OE2" Residue "B PHE 1279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 1305": "OE1" <-> "OE2" Residue "B GLU 1312": "OE1" <-> "OE2" Residue "B GLU 1320": "OE1" <-> "OE2" Residue "B TYR 1354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 2": "OE1" <-> "OE2" Residue "C GLU 44": "OE1" <-> "OE2" Residue "C PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 141": "OE1" <-> "OE2" Residue "C GLU 155": "OE1" <-> "OE2" Residue "C ARG 162": "NH1" <-> "NH2" Residue "C ARG 173": "NH1" <-> "NH2" Residue "C ARG 212": "NH1" <-> "NH2" Residue "C ARG 234": "NH1" <-> "NH2" Residue "C ASP 342": "OD1" <-> "OD2" Residue "C GLU 370": "OE1" <-> "OE2" Residue "C ARG 405": "NH1" <-> "NH2" Residue "C ASP 418": "OD1" <-> "OD2" Residue "C ARG 433": "NH1" <-> "NH2" Residue "C GLU 456": "OE1" <-> "OE2" Residue "C GLU 466": "OE1" <-> "OE2" Residue "C ARG 477": "NH1" <-> "NH2" Residue "C GLU 486": "OE1" <-> "OE2" Residue "C ARG 493": "NH1" <-> "NH2" Residue "C PHE 498": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 539": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 563": "OD1" <-> "OD2" Residue "C GLU 572": "OE1" <-> "OE2" Residue "C ARG 574": "NH1" <-> "NH2" Residue "C GLU 577": "OE1" <-> "OE2" Residue "C ASP 614": "OD1" <-> "OD2" Residue "C ARG 642": "NH1" <-> "NH2" Residue "C GLU 700": "OE1" <-> "OE2" Residue "C ASP 735": "OD1" <-> "OD2" Residue "C ASP 753": "OD1" <-> "OD2" Residue "C ASP 769": "OD1" <-> "OD2" Residue "C GLU 777": "OE1" <-> "OE2" Residue "C GLU 855": "OE1" <-> "OE2" Residue "C GLU 859": "OE1" <-> "OE2" Residue "C ASP 863": "OD1" <-> "OD2" Residue "C GLU 878": "OE1" <-> "OE2" Residue "C GLU 894": "OE1" <-> "OE2" Residue "C ARG 904": "NH1" <-> "NH2" Residue "C GLU 932": "OE1" <-> "OE2" Residue "C ARG 941": "NH1" <-> "NH2" Residue "C GLU 962": "OE1" <-> "OE2" Residue "C ARG 968": "NH1" <-> "NH2" Residue "C GLU 982": "OE1" <-> "OE2" Residue "C PHE 991": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 1040": "OD1" <-> "OD2" Residue "C GLU 1067": "OE1" <-> "OE2" Residue "C GLU 1126": "OE1" <-> "OE2" Residue "C ARG 1132": "NH1" <-> "NH2" Residue "C GLU 1138": "OE1" <-> "OE2" Residue "C ASP 1216": "OD1" <-> "OD2" Residue "C ARG 1247": "NH1" <-> "NH2" Residue "C GLU 1250": "OE1" <-> "OE2" Residue "C GLU 1305": "OE1" <-> "OE2" Residue "C GLU 1312": "OE1" <-> "OE2" Residue "D ARG 110": "NH1" <-> "NH2" Residue "D GLU 141": "OE1" <-> "OE2" Residue "D ASP 149": "OD1" <-> "OD2" Residue "D ARG 162": "NH1" <-> "NH2" Residue "D ARG 173": "NH1" <-> "NH2" Residue "D ARG 212": "NH1" <-> "NH2" Residue "D ARG 234": "NH1" <-> "NH2" Residue "D TYR 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 370": "OE1" <-> "OE2" Residue "D GLU 386": "OE1" <-> "OE2" Residue "D ASP 390": "OD1" <-> "OD2" Residue "D ARG 405": "NH1" <-> "NH2" Residue "D TYR 407": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 433": "NH1" <-> "NH2" Residue "D GLU 466": "OE1" <-> "OE2" Residue "D ARG 477": "NH1" <-> "NH2" Residue "D PHE 483": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 511": "OE1" <-> "OE2" Residue "D ASP 520": "OD1" <-> "OD2" Residue "D ARG 555": "NH1" <-> "NH2" Residue "D ARG 574": "NH1" <-> "NH2" Residue "D GLU 577": "OE1" <-> "OE2" Residue "D GLU 580": "OE1" <-> "OE2" Residue "D TYR 606": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 608": "OE1" <-> "OE2" Residue "D ARG 642": "NH1" <-> "NH2" Residue "D GLU 659": "OE1" <-> "OE2" Residue "D PHE 719": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 745": "OE1" <-> "OE2" Residue "D ASP 761": "OD1" <-> "OD2" Residue "D GLU 764": "OE1" <-> "OE2" Residue "D ASP 810": "OD1" <-> "OD2" Residue "D GLU 855": "OE1" <-> "OE2" Residue "D GLU 859": "OE1" <-> "OE2" Residue "D GLU 888": "OE1" <-> "OE2" Residue "D ARG 904": "NH1" <-> "NH2" Residue "D TYR 933": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 941": "NH1" <-> "NH2" Residue "D GLU 982": "OE1" <-> "OE2" Residue "D ASP 1040": "OD1" <-> "OD2" Residue "D ASP 1070": "OD1" <-> "OD2" Residue "D ASP 1112": "OD1" <-> "OD2" Residue "D ARG 1132": "NH1" <-> "NH2" Residue "D GLU 1138": "OE1" <-> "OE2" Residue "D ASP 1206": "OD1" <-> "OD2" Residue "D GLU 1219": "OE1" <-> "OE2" Residue "D GLU 1305": "OE1" <-> "OE2" Residue "D GLU 1312": "OE1" <-> "OE2" Residue "D PHE 1368": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 30": "OE1" <-> "OE2" Residue "Y ARG 110": "NH1" <-> "NH2" Residue "Y GLU 141": "OE1" <-> "OE2" Residue "Y ARG 162": "NH1" <-> "NH2" Residue "Y ARG 173": "NH1" <-> "NH2" Residue "Y ARG 212": "NH1" <-> "NH2" Residue "Y ARG 234": "NH1" <-> "NH2" Residue "Y PHE 305": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 373": "NH1" <-> "NH2" Residue "Y GLU 386": "OE1" <-> "OE2" Residue "Y ARG 405": "NH1" <-> "NH2" Residue "Y GLU 411": "OE1" <-> "OE2" Residue "Y ASP 418": "OD1" <-> "OD2" Residue "Y ARG 433": "NH1" <-> "NH2" Residue "Y ASP 444": "OD1" <-> "OD2" Residue "Y GLU 466": "OE1" <-> "OE2" Residue "Y GLU 486": "OE1" <-> "OE2" Residue "Y ASP 520": "OD1" <-> "OD2" Residue "Y GLU 532": "OE1" <-> "OE2" Residue "Y GLU 544": "OE1" <-> "OE2" Residue "Y ARG 555": "NH1" <-> "NH2" Residue "Y ARG 574": "NH1" <-> "NH2" Residue "Y GLU 577": "OE1" <-> "OE2" Residue "Y GLU 580": "OE1" <-> "OE2" Residue "Y ASP 589": "OD1" <-> "OD2" Residue "Y GLU 591": "OE1" <-> "OE2" Residue "Y ARG 642": "NH1" <-> "NH2" Residue "Y GLU 728": "OE1" <-> "OE2" Residue "Y ASP 753": "OD1" <-> "OD2" Residue "Y ASP 761": "OD1" <-> "OD2" Residue "Y GLU 764": "OE1" <-> "OE2" Residue "Y ASP 770": "OD1" <-> "OD2" Residue "Y ARG 772": "NH1" <-> "NH2" Residue "Y GLU 777": "OE1" <-> "OE2" Residue "Y ASP 810": "OD1" <-> "OD2" Residue "Y GLU 859": "OE1" <-> "OE2" Residue "Y ASP 867": "OD1" <-> "OD2" Residue "Y ARG 904": "NH1" <-> "NH2" Residue "Y GLU 932": "OE1" <-> "OE2" Residue "Y TYR 933": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 941": "NH1" <-> "NH2" Residue "Y GLU 962": "OE1" <-> "OE2" Residue "Y TYR 1013": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 1040": "OD1" <-> "OD2" Residue "Y PHE 1042": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 1068": "OE1" <-> "OE2" Residue "Y ASP 1112": "OD1" <-> "OD2" Residue "Y ARG 1132": "NH1" <-> "NH2" Residue "Y GLU 1173": "OE1" <-> "OE2" Residue "Y TYR 1205": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 1348": "OE1" <-> "OE2" Residue "Z GLU 33": "OE1" <-> "OE2" Residue "Z GLU 51": "OE1" <-> "OE2" Residue "Z PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 110": "NH1" <-> "NH2" Residue "Z GLU 141": "OE1" <-> "OE2" Residue "Z PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 162": "NH1" <-> "NH2" Residue "Z ARG 173": "NH1" <-> "NH2" Residue "Z ARG 212": "NH1" <-> "NH2" Residue "Z ARG 234": "NH1" <-> "NH2" Residue "Z ARG 361": "NH1" <-> "NH2" Residue "Z ASP 404": "OD1" <-> "OD2" Residue "Z ARG 405": "NH1" <-> "NH2" Residue "Z TYR 407": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 433": "NH1" <-> "NH2" Residue "Z ASP 441": "OD1" <-> "OD2" Residue "Z GLU 511": "OE1" <-> "OE2" Residue "Z PHE 539": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 544": "OE1" <-> "OE2" Residue "Z ARG 555": "NH1" <-> "NH2" Residue "Z GLU 572": "OE1" <-> "OE2" Residue "Z ARG 574": "NH1" <-> "NH2" Residue "Z GLU 580": "OE1" <-> "OE2" Residue "Z GLU 591": "OE1" <-> "OE2" Residue "Z GLU 608": "OE1" <-> "OE2" Residue "Z ARG 642": "NH1" <-> "NH2" Residue "Z ASP 810": "OD1" <-> "OD2" Residue "Z GLU 855": "OE1" <-> "OE2" Residue "Z GLU 859": "OE1" <-> "OE2" Residue "Z ASP 863": "OD1" <-> "OD2" Residue "Z GLU 878": "OE1" <-> "OE2" Residue "Z GLU 888": "OE1" <-> "OE2" Residue "Z ARG 904": "NH1" <-> "NH2" Residue "Z ASP 909": "OD1" <-> "OD2" Residue "Z GLU 932": "OE1" <-> "OE2" Residue "Z ARG 941": "NH1" <-> "NH2" Residue "Z PHE 1032": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 1043": "OE1" <-> "OE2" Residue "Z ASP 1112": "OD1" <-> "OD2" Residue "Z PHE 1117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 1132": "NH1" <-> "NH2" Residue "Z GLU 1146": "OE1" <-> "OE2" Residue "Z GLU 1219": "OE1" <-> "OE2" Residue "Z GLU 1269": "OE1" <-> "OE2" Residue "Z GLU 1270": "OE1" <-> "OE2" Residue "Z GLU 1284": "OE1" <-> "OE2" Residue "Z ASP 1296": "OD1" <-> "OD2" Residue "Z GLU 1305": "OE1" <-> "OE2" Residue "Z GLU 1334": "OE1" <-> "OE2" Residue "Z PHE 1368": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.26s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 98674 Number of models: 1 Model: "" Number of chains: 26 Chain: "x" Number of atoms: 2328 Number of conformers: 1 Conformer: "" Number of residues, atoms: 285, 2328 Classifications: {'peptide': 285} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 7, 'TRANS': 277} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "h" Number of atoms: 2398 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2398 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 284} Chain: "I" Number of atoms: 2349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 296, 2349 Classifications: {'peptide': 296} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 279} Chain breaks: 1 Chain: "H" Number of atoms: 172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 20, 172 Classifications: {'peptide': 20} Link IDs: {'TRANS': 19} Chain: "P" Number of atoms: 172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 20, 172 Classifications: {'peptide': 20} Link IDs: {'TRANS': 19} Chain: "n" Number of atoms: 2334 Number of conformers: 1 Conformer: "" Number of residues, atoms: 295, 2334 Classifications: {'peptide': 295} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 278} Chain breaks: 1 Chain: "o" Number of atoms: 2291 Number of conformers: 1 Conformer: "" Number of residues, atoms: 289, 2291 Classifications: {'peptide': 289} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 274} Chain breaks: 1 Chain: "g" Number of atoms: 929 Number of conformers: 1 Conformer: "" Number of residues, atoms: 112, 929 Classifications: {'peptide': 112} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 107} Chain breaks: 1 Chain: "m" Number of atoms: 2325 Number of conformers: 1 Conformer: "" Number of residues, atoms: 290, 2325 Classifications: {'peptide': 290} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 278} Chain: "M" Number of atoms: 3848 Number of conformers: 1 Conformer: "" Number of residues, atoms: 468, 3848 Classifications: {'peptide': 468} Link IDs: {'PTRANS': 20, 'TRANS': 447} Chain breaks: 2 Chain: "N" Number of atoms: 558 Number of conformers: 1 Conformer: "" Number of residues, atoms: 66, 558 Classifications: {'peptide': 66} Link IDs: {'PTRANS': 2, 'TRANS': 63} Chain: "O" Number of atoms: 589 Number of conformers: 1 Conformer: "" Number of residues, atoms: 69, 589 Classifications: {'peptide': 69} Link IDs: {'PTRANS': 3, 'TRANS': 65} Chain breaks: 1 Chain: "1" Number of atoms: 2328 Number of conformers: 1 Conformer: "" Number of residues, atoms: 285, 2328 Classifications: {'peptide': 285} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 7, 'TRANS': 277} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "Q" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 513 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "R" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 513 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "S" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 513 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "T" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 513 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "i" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 513 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "j" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 513 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "a" Number of atoms: 10260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1297, 10260 Classifications: {'peptide': 1297} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 76, 'TRANS': 1220} Chain breaks: 1 Chain: "A" Number of atoms: 10096 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1271, 10096 Classifications: {'peptide': 1271} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 75, 'TRANS': 1195} Chain breaks: 7 Chain: "B" Number of atoms: 10574 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1335, 10574 Classifications: {'peptide': 1335} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 77, 'TRANS': 1257} Chain breaks: 2 Chain: "C" Number of atoms: 10549 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1331, 10549 Classifications: {'peptide': 1331} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 77, 'TRANS': 1253} Chain breaks: 3 Chain: "D" Number of atoms: 10269 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1297, 10269 Classifications: {'peptide': 1297} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 75, 'TRANS': 1221} Chain breaks: 1 Chain: "Y" Number of atoms: 10676 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1347, 10676 Classifications: {'peptide': 1347} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 78, 'TRANS': 1268} Chain breaks: 1 Chain: "Z" Number of atoms: 10551 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1333, 10551 Classifications: {'peptide': 1333} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 77, 'TRANS': 1255} Chain breaks: 3 Time building chain proxies: 36.82, per 1000 atoms: 0.37 Number of scatterers: 98674 At special positions: 0 Unit cell: (216.125, 271.375, 229.125, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 577 16.00 O 18000 8.00 N 17313 7.00 C 62784 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=7, symmetry=0 Simple disulfide: pdb=" SG CYS a 481 " - pdb=" SG CYS a 542 " distance=2.06 Simple disulfide: pdb=" SG CYS a1292 " - pdb=" SG CYS a1303 " distance=2.04 Simple disulfide: pdb=" SG CYS B1292 " - pdb=" SG CYS B1303 " distance=2.01 Simple disulfide: pdb=" SG CYS C1292 " - pdb=" SG CYS C1303 " distance=2.02 Simple disulfide: pdb=" SG CYS D1292 " - pdb=" SG CYS D1303 " distance=2.09 Simple disulfide: pdb=" SG CYS Y1292 " - pdb=" SG CYS Y1303 " distance=2.02 Simple disulfide: pdb=" SG CYS Z1292 " - pdb=" SG CYS Z1303 " 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: 29.54 Conformation dependent library (CDL) restraints added in 13.4 seconds 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 23742 Finding SS restraints... Secondary structure from input PDB file: 506 helices and 90 sheets defined 42.5% alpha, 9.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.87 Creating SS restraints... Processing helix chain 'x' and resid 9 through 22 Processing helix chain 'x' and resid 34 through 39 removed outlier: 3.682A pdb=" N LEU x 38 " --> pdb=" O HIS x 34 " (cutoff:3.500A) Processing helix chain 'x' and resid 40 through 42 No H-bonds generated for 'chain 'x' and resid 40 through 42' Processing helix chain 'x' and resid 47 through 69 Processing helix chain 'x' and resid 73 through 93 removed outlier: 3.601A pdb=" N LEU x 77 " --> pdb=" O LEU x 73 " (cutoff:3.500A) Processing helix chain 'x' and resid 99 through 111 removed outlier: 3.639A pdb=" N HIS x 105 " --> pdb=" O LYS x 101 " (cutoff:3.500A) Processing helix chain 'x' and resid 120 through 140 removed outlier: 4.322A pdb=" N GLU x 126 " --> pdb=" O ALA x 122 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ARG x 127 " --> pdb=" O GLU x 123 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL x 140 " --> pdb=" O ALA x 136 " (cutoff:3.500A) Processing helix chain 'x' and resid 160 through 177 Processing helix chain 'x' and resid 194 through 239 Processing helix chain 'x' and resid 244 through 254 Processing helix chain 'x' and resid 260 through 273 Processing helix chain 'x' and resid 277 through 281 removed outlier: 4.131A pdb=" N ASP x 280 " --> pdb=" O ILE x 277 " (cutoff:3.500A) Processing helix chain 'h' and resid 17 through 26 removed outlier: 3.702A pdb=" N LYS h 26 " --> pdb=" O GLY h 22 " (cutoff:3.500A) Processing helix chain 'h' and resid 44 through 46 No H-bonds generated for 'chain 'h' and resid 44 through 46' Processing helix chain 'h' and resid 57 through 68 removed outlier: 3.637A pdb=" N LEU h 61 " --> pdb=" O GLY h 57 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASN h 67 " --> pdb=" O GLY h 63 " (cutoff:3.500A) Processing helix chain 'h' and resid 140 through 157 removed outlier: 3.512A pdb=" N SER h 157 " --> pdb=" O MET h 153 " (cutoff:3.500A) Processing helix chain 'h' and resid 161 through 173 removed outlier: 4.379A pdb=" N GLN h 171 " --> pdb=" O ALA h 167 " (cutoff:3.500A) Processing helix chain 'h' and resid 190 through 210 Processing helix chain 'h' and resid 217 through 226 Processing helix chain 'h' and resid 228 through 246 removed outlier: 4.357A pdb=" N LEU h 237 " --> pdb=" O LYS h 233 " (cutoff:3.500A) Processing helix chain 'h' and resid 260 through 281 removed outlier: 3.990A pdb=" N GLU h 264 " --> pdb=" O SER h 260 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N LEU h 281 " --> pdb=" O GLN h 277 " (cutoff:3.500A) Processing helix chain 'I' and resid 17 through 25 Processing helix chain 'I' and resid 58 through 67 removed outlier: 3.524A pdb=" N ARG I 66 " --> pdb=" O ARG I 62 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ASN I 67 " --> pdb=" O GLY I 63 " (cutoff:3.500A) Processing helix chain 'I' and resid 140 through 156 Processing helix chain 'I' and resid 157 through 159 No H-bonds generated for 'chain 'I' and resid 157 through 159' Processing helix chain 'I' and resid 163 through 174 removed outlier: 4.004A pdb=" N THR I 174 " --> pdb=" O GLN I 170 " (cutoff:3.500A) Processing helix chain 'I' and resid 194 through 223 removed outlier: 3.535A pdb=" N SER I 212 " --> pdb=" O ALA I 208 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THR I 215 " --> pdb=" O ALA I 211 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N MET I 216 " --> pdb=" O SER I 212 " (cutoff:3.500A) removed outlier: 5.233A pdb=" N THR I 217 " --> pdb=" O GLU I 213 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N ARG I 220 " --> pdb=" O MET I 216 " (cutoff:3.500A) Processing helix chain 'I' and resid 228 through 246 Processing helix chain 'I' and resid 260 through 277 removed outlier: 3.611A pdb=" N GLU I 264 " --> pdb=" O SER I 260 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLN I 277 " --> pdb=" O VAL I 273 " (cutoff:3.500A) Processing helix chain 'I' and resid 278 through 283 Processing helix chain 'H' and resid 2222 through 2240 removed outlier: 3.828A pdb=" N GLN H2226 " --> pdb=" O ARG H2222 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N VAL H2228 " --> pdb=" O LEU H2224 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N GLN H2233 " --> pdb=" O GLN H2229 " (cutoff:3.500A) Processing helix chain 'P' and resid 2222 through 2237 Processing helix chain 'n' and resid 17 through 25 Processing helix chain 'n' and resid 57 through 66 removed outlier: 3.576A pdb=" N ARG n 66 " --> pdb=" O ARG n 62 " (cutoff:3.500A) Processing helix chain 'n' and resid 140 through 157 removed outlier: 3.714A pdb=" N ASN n 147 " --> pdb=" O ALA n 143 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LEU n 150 " --> pdb=" O ILE n 146 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N SER n 157 " --> pdb=" O MET n 153 " (cutoff:3.500A) Processing helix chain 'n' and resid 161 through 170 removed outlier: 4.072A pdb=" N GLN n 170 " --> pdb=" O LYS n 166 " (cutoff:3.500A) Processing helix chain 'n' and resid 190 through 210 Processing helix chain 'n' and resid 217 through 223 Processing helix chain 'n' and resid 228 through 236 removed outlier: 3.541A pdb=" N GLU n 236 " --> pdb=" O VAL n 232 " (cutoff:3.500A) Processing helix chain 'n' and resid 260 through 280 removed outlier: 4.105A pdb=" N ALA n 266 " --> pdb=" O ASP n 262 " (cutoff:3.500A) Processing helix chain 'o' and resid 17 through 25 Processing helix chain 'o' and resid 42 through 46 removed outlier: 3.569A pdb=" N GLN o 45 " --> pdb=" O LYS o 42 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N LEU o 46 " --> pdb=" O HIS o 43 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 42 through 46' Processing helix chain 'o' and resid 47 through 51 removed outlier: 3.975A pdb=" N GLN o 50 " --> pdb=" O GLY o 47 " (cutoff:3.500A) Processing helix chain 'o' and resid 58 through 67 removed outlier: 3.565A pdb=" N ARG o 66 " --> pdb=" O ARG o 62 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N ASN o 67 " --> pdb=" O GLY o 63 " (cutoff:3.500A) Processing helix chain 'o' and resid 140 through 156 Processing helix chain 'o' and resid 162 through 174 removed outlier: 3.593A pdb=" N LYS o 166 " --> pdb=" O TYR o 162 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N THR o 174 " --> pdb=" O GLN o 170 " (cutoff:3.500A) Processing helix chain 'o' and resid 194 through 223 removed outlier: 3.613A pdb=" N THR o 215 " --> pdb=" O ALA o 211 " (cutoff:3.500A) removed outlier: 5.623A pdb=" N MET o 216 " --> pdb=" O SER o 212 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N THR o 217 " --> pdb=" O GLU o 213 " (cutoff:3.500A) Processing helix chain 'o' and resid 228 through 243 removed outlier: 3.809A pdb=" N VAL o 232 " --> pdb=" O SER o 228 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LYS o 233 " --> pdb=" O MET o 229 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N CYS o 234 " --> pdb=" O LEU o 230 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N GLN o 235 " --> pdb=" O LEU o 231 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLU o 236 " --> pdb=" O VAL o 232 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LEU o 237 " --> pdb=" O LYS o 233 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARG o 243 " --> pdb=" O MET o 239 " (cutoff:3.500A) Processing helix chain 'o' and resid 260 through 277 Processing helix chain 'o' and resid 278 through 283 removed outlier: 3.781A pdb=" N ARG o 283 " --> pdb=" O ASP o 279 " (cutoff:3.500A) Processing helix chain 'o' and resid 295 through 297 No H-bonds generated for 'chain 'o' and resid 295 through 297' Processing helix chain 'g' and resid 211 through 223 Processing helix chain 'g' and resid 223 through 237 Processing helix chain 'm' and resid 2 through 7 removed outlier: 3.793A pdb=" N VAL m 6 " --> pdb=" O ASP m 2 " (cutoff:3.500A) Processing helix chain 'm' and resid 18 through 28 removed outlier: 3.605A pdb=" N THR m 22 " --> pdb=" O ASN m 18 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ALA m 26 " --> pdb=" O THR m 22 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N LYS m 27 " --> pdb=" O ALA m 23 " (cutoff:3.500A) Processing helix chain 'm' and resid 55 through 57 No H-bonds generated for 'chain 'm' and resid 55 through 57' Processing helix chain 'm' and resid 84 through 88 Processing helix chain 'm' and resid 95 through 103 Processing helix chain 'm' and resid 108 through 119 removed outlier: 4.232A pdb=" N ARG m 112 " --> pdb=" O ALA m 108 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA m 113 " --> pdb=" O SER m 109 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ASP m 119 " --> pdb=" O LEU m 115 " (cutoff:3.500A) Processing helix chain 'm' and resid 156 through 160 removed outlier: 3.884A pdb=" N THR m 160 " --> pdb=" O THR m 157 " (cutoff:3.500A) Processing helix chain 'm' and resid 212 through 223 removed outlier: 4.742A pdb=" N VAL m 218 " --> pdb=" O THR m 214 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N GLY m 221 " --> pdb=" O ASP m 217 " (cutoff:3.500A) Processing helix chain 'm' and resid 223 through 237 Processing helix chain 'M' and resid 2 through 14 removed outlier: 3.930A pdb=" N TYR M 6 " --> pdb=" O GLU M 2 " (cutoff:3.500A) Processing helix chain 'M' and resid 33 through 39 removed outlier: 3.809A pdb=" N THR M 39 " --> pdb=" O GLU M 35 " (cutoff:3.500A) Processing helix chain 'M' and resid 78 through 88 removed outlier: 3.870A pdb=" N PHE M 82 " --> pdb=" O GLY M 78 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N THR M 88 " --> pdb=" O ARG M 84 " (cutoff:3.500A) Processing helix chain 'M' and resid 103 through 110 Processing helix chain 'M' and resid 301 through 310 removed outlier: 3.742A pdb=" N GLU M 305 " --> pdb=" O ALA M 301 " (cutoff:3.500A) Processing helix chain 'M' and resid 336 through 340 removed outlier: 3.990A pdb=" N ARG M 339 " --> pdb=" O TRP M 336 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLU M 340 " --> pdb=" O ARG M 337 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 336 through 340' Processing helix chain 'M' and resid 346 through 382 removed outlier: 3.552A pdb=" N LEU M 350 " --> pdb=" O HIS M 346 " (cutoff:3.500A) removed outlier: 5.355A pdb=" N GLU M 364 " --> pdb=" O ARG M 360 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N TYR M 365 " --> pdb=" O ILE M 361 " (cutoff:3.500A) Processing helix chain 'M' and resid 400 through 417 Processing helix chain 'M' and resid 422 through 429 Processing helix chain 'M' and resid 435 through 448 Processing helix chain 'M' and resid 453 through 459 removed outlier: 3.611A pdb=" N LEU M 457 " --> pdb=" O LYS M 453 " (cutoff:3.500A) Processing helix chain 'M' and resid 552 through 560 removed outlier: 3.656A pdb=" N PHE M 559 " --> pdb=" O LEU M 555 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLN M 560 " --> pdb=" O ARG M 556 " (cutoff:3.500A) Processing helix chain 'N' and resid 31 through 41 Processing helix chain 'N' and resid 49 through 75 removed outlier: 3.891A pdb=" N MET N 53 " --> pdb=" O GLU N 49 " (cutoff:3.500A) Processing helix chain 'O' and resid 27 through 41 Processing helix chain 'O' and resid 55 through 79 Processing helix chain '1' and resid 9 through 22 removed outlier: 3.647A pdb=" N VAL 1 13 " --> pdb=" O GLN 1 9 " (cutoff:3.500A) Processing helix chain '1' and resid 34 through 40 removed outlier: 4.038A pdb=" N LEU 1 38 " --> pdb=" O HIS 1 34 " (cutoff:3.500A) Processing helix chain '1' and resid 47 through 70 removed outlier: 3.776A pdb=" N ASN 1 70 " --> pdb=" O LEU 1 66 " (cutoff:3.500A) Processing helix chain '1' and resid 73 through 93 removed outlier: 3.693A pdb=" N TYR 1 92 " --> pdb=" O ALA 1 88 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N THR 1 93 " --> pdb=" O ARG 1 89 " (cutoff:3.500A) Processing helix chain '1' and resid 98 through 110 removed outlier: 4.232A pdb=" N ALA 1 102 " --> pdb=" O ASP 1 98 " (cutoff:3.500A) Processing helix chain '1' and resid 120 through 141 Processing helix chain '1' and resid 160 through 174 Processing helix chain '1' and resid 194 through 240 Processing helix chain '1' and resid 244 through 254 removed outlier: 3.565A pdb=" N ASN 1 248 " --> pdb=" O SER 1 244 " (cutoff:3.500A) Processing helix chain '1' and resid 260 through 274 removed outlier: 4.057A pdb=" N ASP 1 274 " --> pdb=" O LEU 1 270 " (cutoff:3.500A) Processing helix chain 'Q' and resid 14 through 24 Processing helix chain 'Q' and resid 37 through 50 removed outlier: 4.980A pdb=" N SER Q 45 " --> pdb=" O ALA Q 41 " (cutoff:3.500A) removed outlier: 4.915A pdb=" N LYS Q 46 " --> pdb=" O THR Q 42 " (cutoff:3.500A) Processing helix chain 'Q' and resid 56 through 72 removed outlier: 3.923A pdb=" N PHE Q 60 " --> pdb=" O ASP Q 56 " (cutoff:3.500A) Processing helix chain 'R' and resid 14 through 25 Processing helix chain 'R' and resid 37 through 49 removed outlier: 5.129A pdb=" N SER R 45 " --> pdb=" O ALA R 41 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N LYS R 46 " --> pdb=" O THR R 42 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N ARG R 49 " --> pdb=" O SER R 45 " (cutoff:3.500A) Processing helix chain 'R' and resid 56 through 72 removed outlier: 4.149A pdb=" N PHE R 60 " --> pdb=" O ASP R 56 " (cutoff:3.500A) Processing helix chain 'S' and resid 14 through 25 Processing helix chain 'S' and resid 37 through 49 removed outlier: 4.770A pdb=" N SER S 45 " --> pdb=" O ALA S 41 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N LYS S 46 " --> pdb=" O THR S 42 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ARG S 49 " --> pdb=" O SER S 45 " (cutoff:3.500A) Processing helix chain 'S' and resid 56 through 72 removed outlier: 4.177A pdb=" N PHE S 60 " --> pdb=" O ASP S 56 " (cutoff:3.500A) Processing helix chain 'T' and resid 14 through 25 Processing helix chain 'T' and resid 37 through 48 removed outlier: 3.752A pdb=" N ALA T 41 " --> pdb=" O HIS T 37 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N SER T 45 " --> pdb=" O ALA T 41 " (cutoff:3.500A) removed outlier: 5.640A pdb=" N LYS T 46 " --> pdb=" O THR T 42 " (cutoff:3.500A) Processing helix chain 'T' and resid 57 through 71 Processing helix chain 'i' and resid 14 through 24 removed outlier: 3.712A pdb=" N HIS i 18 " --> pdb=" O ARG i 14 " (cutoff:3.500A) Processing helix chain 'i' and resid 37 through 50 removed outlier: 3.710A pdb=" N ALA i 41 " --> pdb=" O HIS i 37 " (cutoff:3.500A) removed outlier: 5.032A pdb=" N SER i 45 " --> pdb=" O ALA i 41 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N LYS i 46 " --> pdb=" O THR i 42 " (cutoff:3.500A) Processing helix chain 'i' and resid 56 through 71 removed outlier: 3.649A pdb=" N PHE i 60 " --> pdb=" O ASP i 56 " (cutoff:3.500A) Processing helix chain 'j' and resid 14 through 24 Processing helix chain 'j' and resid 37 through 49 removed outlier: 4.456A pdb=" N SER j 45 " --> pdb=" O ALA j 41 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LYS j 46 " --> pdb=" O THR j 42 " (cutoff:3.500A) Processing helix chain 'j' and resid 56 through 72 removed outlier: 4.084A pdb=" N PHE j 60 " --> pdb=" O ASP j 56 " (cutoff:3.500A) Processing helix chain 'a' and resid 69 through 74 Processing helix chain 'a' and resid 82 through 86 removed outlier: 3.508A pdb=" N LYS a 85 " --> pdb=" O ASP a 82 " (cutoff:3.500A) Processing helix chain 'a' and resid 132 through 141 removed outlier: 3.675A pdb=" N GLU a 141 " --> pdb=" O THR a 137 " (cutoff:3.500A) Processing helix chain 'a' and resid 146 through 187 removed outlier: 4.144A pdb=" N LYS a 150 " --> pdb=" O THR a 146 " (cutoff:3.500A) Processing helix chain 'a' and resid 189 through 199 removed outlier: 3.767A pdb=" N VAL a 193 " --> pdb=" O PRO a 189 " (cutoff:3.500A) Processing helix chain 'a' and resid 208 through 226 removed outlier: 3.558A pdb=" N ARG a 212 " --> pdb=" O ASN a 208 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N LEU a 224 " --> pdb=" O LYS a 220 " (cutoff:3.500A) Processing helix chain 'a' and resid 235 through 250 removed outlier: 3.953A pdb=" N ALA a 250 " --> pdb=" O LEU a 246 " (cutoff:3.500A) Processing helix chain 'a' and resid 263 through 267 removed outlier: 3.776A pdb=" N GLY a 266 " --> pdb=" O THR a 263 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA a 267 " --> pdb=" O SER a 264 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 263 through 267' Processing helix chain 'a' and resid 276 through 287 removed outlier: 3.687A pdb=" N ILE a 282 " --> pdb=" O ASN a 278 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N SER a 285 " --> pdb=" O GLN a 281 " (cutoff:3.500A) Processing helix chain 'a' and resid 308 through 319 removed outlier: 3.508A pdb=" N HIS a 319 " --> pdb=" O ALA a 315 " (cutoff:3.500A) Processing helix chain 'a' and resid 324 through 335 removed outlier: 3.516A pdb=" N THR a 333 " --> pdb=" O LYS a 329 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLY a 335 " --> pdb=" O HIS a 331 " (cutoff:3.500A) Processing helix chain 'a' and resid 419 through 424 Processing helix chain 'a' and resid 445 through 450 removed outlier: 3.685A pdb=" N CYS a 450 " --> pdb=" O LEU a 446 " (cutoff:3.500A) Processing helix chain 'a' and resid 457 through 467 removed outlier: 3.882A pdb=" N ARG a 467 " --> pdb=" O THR a 463 " (cutoff:3.500A) Processing helix chain 'a' and resid 472 through 476 removed outlier: 3.573A pdb=" N MET a 475 " --> pdb=" O GLU a 472 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N GLN a 476 " --> pdb=" O PRO a 473 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 472 through 476' Processing helix chain 'a' and resid 490 through 499 Proline residue: a 496 - end of helix removed outlier: 4.083A pdb=" N TYR a 499 " --> pdb=" O ILE a 495 " (cutoff:3.500A) Processing helix chain 'a' and resid 508 through 513 Processing helix chain 'a' and resid 527 through 531 removed outlier: 4.166A pdb=" N TYR a 530 " --> pdb=" O ILE a 527 " (cutoff:3.500A) Processing helix chain 'a' and resid 557 through 561 removed outlier: 3.867A pdb=" N ASN a 560 " --> pdb=" O VAL a 557 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LEU a 561 " --> pdb=" O ILE a 558 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 557 through 561' Processing helix chain 'a' and resid 567 through 582 Processing helix chain 'a' and resid 590 through 602 Processing helix chain 'a' and resid 608 through 616 removed outlier: 3.568A pdb=" N LEU a 612 " --> pdb=" O GLU a 608 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N ASP a 614 " --> pdb=" O CYS a 610 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N VAL a 615 " --> pdb=" O TYR a 611 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU a 616 " --> pdb=" O LEU a 612 " (cutoff:3.500A) Processing helix chain 'a' and resid 620 through 626 removed outlier: 3.621A pdb=" N LEU a 626 " --> pdb=" O ASP a 622 " (cutoff:3.500A) Processing helix chain 'a' and resid 627 through 642 removed outlier: 3.974A pdb=" N MET a 638 " --> pdb=" O CYS a 634 " (cutoff:3.500A) Processing helix chain 'a' and resid 651 through 661 removed outlier: 4.693A pdb=" N ILE a 657 " --> pdb=" O LEU a 653 " (cutoff:3.500A) Processing helix chain 'a' and resid 667 through 689 removed outlier: 3.702A pdb=" N LEU a 671 " --> pdb=" O PRO a 667 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N ALA a 689 " --> pdb=" O THR a 685 " (cutoff:3.500A) Processing helix chain 'a' and resid 703 through 708 removed outlier: 3.856A pdb=" N VAL a 707 " --> pdb=" O LEU a 703 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ASN a 708 " --> pdb=" O SER a 704 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 703 through 708' Processing helix chain 'a' and resid 753 through 759 removed outlier: 3.925A pdb=" N LEU a 757 " --> pdb=" O ASP a 753 " (cutoff:3.500A) Processing helix chain 'a' and resid 774 through 787 Processing helix chain 'a' and resid 787 through 794 Processing helix chain 'a' and resid 803 through 809 removed outlier: 3.583A pdb=" N LEU a 807 " --> pdb=" O ASN a 803 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N VAL a 809 " --> pdb=" O LYS a 805 " (cutoff:3.500A) Processing helix chain 'a' and resid 814 through 819 Processing helix chain 'a' and resid 845 through 854 Processing helix chain 'a' and resid 854 through 861 removed outlier: 3.708A pdb=" N THR a 858 " --> pdb=" O GLY a 854 " (cutoff:3.500A) Processing helix chain 'a' and resid 871 through 881 Processing helix chain 'a' and resid 945 through 953 Processing helix chain 'a' and resid 954 through 963 Processing helix chain 'a' and resid 964 through 968 removed outlier: 3.540A pdb=" N HIS a 967 " --> pdb=" O PRO a 964 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ARG a 968 " --> pdb=" O HIS a 965 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 964 through 968' Processing helix chain 'a' and resid 981 through 985 removed outlier: 3.800A pdb=" N ASN a 985 " --> pdb=" O GLU a 982 " (cutoff:3.500A) Processing helix chain 'a' and resid 988 through 995 removed outlier: 3.973A pdb=" N SER a 992 " --> pdb=" O ARG a 988 " (cutoff:3.500A) Processing helix chain 'a' and resid 1001 through 1010 Processing helix chain 'a' and resid 1011 through 1013 No H-bonds generated for 'chain 'a' and resid 1011 through 1013' Processing helix chain 'a' and resid 1016 through 1026 removed outlier: 3.543A pdb=" N ALA a1026 " --> pdb=" O LEU a1022 " (cutoff:3.500A) Processing helix chain 'a' and resid 1112 through 1117 removed outlier: 3.625A pdb=" N VAL a1116 " --> pdb=" O ASP a1112 " (cutoff:3.500A) Processing helix chain 'a' and resid 1124 through 1135 removed outlier: 3.561A pdb=" N ASP a1128 " --> pdb=" O HIS a1124 " (cutoff:3.500A) Processing helix chain 'a' and resid 1145 through 1152 Processing helix chain 'a' and resid 1181 through 1186 Processing helix chain 'a' and resid 1198 through 1202 removed outlier: 3.514A pdb=" N ALA a1201 " --> pdb=" O CYS a1198 " (cutoff:3.500A) Processing helix chain 'a' and resid 1206 through 1215 removed outlier: 3.587A pdb=" N ALA a1210 " --> pdb=" O ASP a1206 " (cutoff:3.500A) Processing helix chain 'a' and resid 1238 through 1245 Processing helix chain 'a' and resid 1245 through 1252 removed outlier: 3.523A pdb=" N LEU a1252 " --> pdb=" O HIS a1248 " (cutoff:3.500A) Processing helix chain 'a' and resid 1262 through 1267 Processing helix chain 'a' and resid 1267 through 1274 removed outlier: 3.507A pdb=" N ILE a1271 " --> pdb=" O ASN a1267 " (cutoff:3.500A) Processing helix chain 'a' and resid 1277 through 1288 Processing helix chain 'a' and resid 1313 through 1319 removed outlier: 4.167A pdb=" N LEU a1317 " --> pdb=" O ASN a1313 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THR a1318 " --> pdb=" O PRO a1314 " (cutoff:3.500A) Processing helix chain 'a' and resid 1329 through 1339 removed outlier: 3.661A pdb=" N MET a1333 " --> pdb=" O THR a1329 " (cutoff:3.500A) Processing helix chain 'a' and resid 1342 through 1346 removed outlier: 3.781A pdb=" N THR a1346 " --> pdb=" O ALA a1343 " (cutoff:3.500A) Processing helix chain 'A' and resid 9 through 14 removed outlier: 4.261A pdb=" N VAL A 13 " --> pdb=" O LEU A 9 " (cutoff:3.500A) Processing helix chain 'A' and resid 31 through 39 Processing helix chain 'A' and resid 69 through 75 removed outlier: 3.564A pdb=" N ALA A 75 " --> pdb=" O ALA A 72 " (cutoff:3.500A) Processing helix chain 'A' and resid 132 through 141 removed outlier: 3.651A pdb=" N TYR A 138 " --> pdb=" O ALA A 134 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEU A 139 " --> pdb=" O CYS A 135 " (cutoff:3.500A) Processing helix chain 'A' and resid 146 through 169 Processing helix chain 'A' and resid 169 through 185 Processing helix chain 'A' and resid 189 through 201 removed outlier: 3.824A pdb=" N THR A 201 " --> pdb=" O VAL A 197 " (cutoff:3.500A) Processing helix chain 'A' and resid 210 through 226 removed outlier: 3.922A pdb=" N THR A 226 " --> pdb=" O LYS A 222 " (cutoff:3.500A) Processing helix chain 'A' and resid 228 through 233 removed outlier: 3.560A pdb=" N THR A 233 " --> pdb=" O LEU A 229 " (cutoff:3.500A) Processing helix chain 'A' and resid 235 through 249 removed outlier: 3.693A pdb=" N VAL A 239 " --> pdb=" O ASP A 235 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ALA A 249 " --> pdb=" O ARG A 245 " (cutoff:3.500A) Processing helix chain 'A' and resid 276 through 287 Processing helix chain 'A' and resid 309 through 323 removed outlier: 3.884A pdb=" N VAL A 313 " --> pdb=" O PRO A 309 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N SER A 317 " --> pdb=" O VAL A 313 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR A 318 " --> pdb=" O THR A 314 " (cutoff:3.500A) Processing helix chain 'A' and resid 372 through 377 removed outlier: 3.933A pdb=" N TYR A 376 " --> pdb=" O LEU A 372 " (cutoff:3.500A) Processing helix chain 'A' and resid 445 through 450 removed outlier: 3.920A pdb=" N CYS A 450 " --> pdb=" O LEU A 446 " (cutoff:3.500A) Processing helix chain 'A' and resid 451 through 456 removed outlier: 3.924A pdb=" N GLU A 456 " --> pdb=" O VAL A 453 " (cutoff:3.500A) Processing helix chain 'A' and resid 457 through 468 Processing helix chain 'A' and resid 494 through 501 removed outlier: 3.722A pdb=" N PHE A 498 " --> pdb=" O ARG A 494 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N TYR A 499 " --> pdb=" O ILE A 495 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N VAL A 501 " --> pdb=" O HIS A 497 " (cutoff:3.500A) Processing helix chain 'A' and resid 510 through 514 Processing helix chain 'A' and resid 517 through 522 removed outlier: 4.370A pdb=" N TYR A 522 " --> pdb=" O VAL A 518 " (cutoff:3.500A) Processing helix chain 'A' and resid 528 through 532 removed outlier: 3.760A pdb=" N THR A 531 " --> pdb=" O THR A 528 " (cutoff:3.500A) Processing helix chain 'A' and resid 557 through 561 Processing helix chain 'A' and resid 567 through 582 Processing helix chain 'A' and resid 590 through 602 Processing helix chain 'A' and resid 609 through 618 Processing helix chain 'A' and resid 620 through 625 Processing helix chain 'A' and resid 630 through 641 removed outlier: 3.546A pdb=" N VAL A 636 " --> pdb=" O ALA A 632 " (cutoff:3.500A) Processing helix chain 'A' and resid 650 through 660 removed outlier: 4.231A pdb=" N LEU A 656 " --> pdb=" O ALA A 652 " (cutoff:3.500A) Processing helix chain 'A' and resid 667 through 685 removed outlier: 3.707A pdb=" N LEU A 671 " --> pdb=" O PRO A 667 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LEU A 681 " --> pdb=" O LEU A 677 " (cutoff:3.500A) Processing helix chain 'A' and resid 686 through 689 Processing helix chain 'A' and resid 703 through 708 removed outlier: 3.648A pdb=" N ASN A 708 " --> pdb=" O SER A 704 " (cutoff:3.500A) Processing helix chain 'A' and resid 753 through 759 removed outlier: 3.558A pdb=" N LEU A 757 " --> pdb=" O ASP A 753 " (cutoff:3.500A) Processing helix chain 'A' and resid 775 through 794 removed outlier: 3.527A pdb=" N LEU A 780 " --> pdb=" O ASP A 776 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLN A 781 " --> pdb=" O GLU A 777 " (cutoff:3.500A) removed outlier: 5.918A pdb=" N MET A 789 " --> pdb=" O TYR A 785 " (cutoff:3.500A) Proline residue: A 790 - end of helix Processing helix chain 'A' and resid 803 through 812 removed outlier: 4.004A pdb=" N VAL A 809 " --> pdb=" O LYS A 805 " (cutoff:3.500A) Processing helix chain 'A' and resid 846 through 854 removed outlier: 3.848A pdb=" N ARG A 850 " --> pdb=" O ILE A 846 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N GLN A 851 " --> pdb=" O ALA A 847 " (cutoff:3.500A) Processing helix chain 'A' and resid 854 through 861 removed outlier: 3.582A pdb=" N THR A 858 " --> pdb=" O GLY A 854 " (cutoff:3.500A) Processing helix chain 'A' and resid 861 through 866 removed outlier: 3.856A pdb=" N THR A 866 " --> pdb=" O GLU A 862 " (cutoff:3.500A) Processing helix chain 'A' and resid 871 through 881 removed outlier: 3.743A pdb=" N ALA A 875 " --> pdb=" O PRO A 871 " (cutoff:3.500A) Processing helix chain 'A' and resid 882 through 886 removed outlier: 3.768A pdb=" N PHE A 885 " --> pdb=" O ALA A 882 " (cutoff:3.500A) Processing helix chain 'A' and resid 927 through 931 removed outlier: 4.039A pdb=" N ILE A 931 " --> pdb=" O LYS A 928 " (cutoff:3.500A) Processing helix chain 'A' and resid 945 through 950 removed outlier: 3.786A pdb=" N ALA A 950 " --> pdb=" O PRO A 946 " (cutoff:3.500A) Processing helix chain 'A' and resid 953 through 963 Processing helix chain 'A' and resid 964 through 967 Processing helix chain 'A' and resid 988 through 997 removed outlier: 3.697A pdb=" N SER A 992 " --> pdb=" O ARG A 988 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N THR A 997 " --> pdb=" O ARG A 993 " (cutoff:3.500A) Processing helix chain 'A' and resid 1001 through 1011 Processing helix chain 'A' and resid 1016 through 1025 Processing helix chain 'A' and resid 1112 through 1117 Processing helix chain 'A' and resid 1125 through 1136 Processing helix chain 'A' and resid 1182 through 1187 removed outlier: 3.623A pdb=" N LYS A1187 " --> pdb=" O VAL A1183 " (cutoff:3.500A) Processing helix chain 'A' and resid 1206 through 1214 removed outlier: 4.056A pdb=" N LYS A1212 " --> pdb=" O GLU A1208 " (cutoff:3.500A) Processing helix chain 'A' and resid 1239 through 1243 Processing helix chain 'A' and resid 1262 through 1266 Processing helix chain 'A' and resid 1269 through 1287 removed outlier: 3.841A pdb=" N LEU A1278 " --> pdb=" O ALA A1274 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N ASP A1283 " --> pdb=" O PHE A1279 " (cutoff:3.500A) Processing helix chain 'A' and resid 1307 through 1312 removed outlier: 3.733A pdb=" N GLU A1312 " --> pdb=" O GLU A1308 " (cutoff:3.500A) Processing helix chain 'A' and resid 1329 through 1338 Processing helix chain 'A' and resid 1362 through 1367 Processing helix chain 'B' and resid 3 through 10 removed outlier: 3.960A pdb=" N LEU B 7 " --> pdb=" O ASN B 3 " (cutoff:3.500A) Processing helix chain 'B' and resid 22 through 29 Processing helix chain 'B' and resid 42 through 46 removed outlier: 4.443A pdb=" N ARG B 45 " --> pdb=" O ASP B 42 " (cutoff:3.500A) Processing helix chain 'B' and resid 69 through 75 Processing helix chain 'B' and resid 133 through 141 removed outlier: 3.752A pdb=" N ARG B 140 " --> pdb=" O LEU B 136 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLU B 141 " --> pdb=" O THR B 137 " (cutoff:3.500A) Processing helix chain 'B' and resid 146 through 186 removed outlier: 3.720A pdb=" N LYS B 150 " --> pdb=" O THR B 146 " (cutoff:3.500A) Processing helix chain 'B' and resid 189 through 199 removed outlier: 3.719A pdb=" N THR B 195 " --> pdb=" O PHE B 191 " (cutoff:3.500A) Processing helix chain 'B' and resid 208 through 226 Processing helix chain 'B' and resid 235 through 250 removed outlier: 3.818A pdb=" N ALA B 250 " --> pdb=" O LEU B 246 " (cutoff:3.500A) Processing helix chain 'B' and resid 265 through 267 No H-bonds generated for 'chain 'B' and resid 265 through 267' Processing helix chain 'B' and resid 276 through 287 Processing helix chain 'B' and resid 311 through 323 removed outlier: 3.910A pdb=" N SER B 317 " --> pdb=" O VAL B 313 " (cutoff:3.500A) Processing helix chain 'B' and resid 343 through 349 removed outlier: 3.801A pdb=" N ALA B 349 " --> pdb=" O SER B 345 " (cutoff:3.500A) Processing helix chain 'B' and resid 372 through 377 removed outlier: 3.572A pdb=" N TYR B 376 " --> pdb=" O LEU B 372 " (cutoff:3.500A) Processing helix chain 'B' and resid 402 through 406 removed outlier: 3.503A pdb=" N ARG B 405 " --> pdb=" O PRO B 402 " (cutoff:3.500A) Processing helix chain 'B' and resid 442 through 444 No H-bonds generated for 'chain 'B' and resid 442 through 444' Processing helix chain 'B' and resid 445 through 450 removed outlier: 3.964A pdb=" N CYS B 450 " --> pdb=" O LEU B 446 " (cutoff:3.500A) Processing helix chain 'B' and resid 457 through 468 removed outlier: 4.113A pdb=" N GLU B 466 " --> pdb=" O GLN B 462 " (cutoff:3.500A) Processing helix chain 'B' and resid 475 through 479 removed outlier: 3.507A pdb=" N LEU B 478 " --> pdb=" O MET B 475 " (cutoff:3.500A) Processing helix chain 'B' and resid 490 through 494 Processing helix chain 'B' and resid 508 through 513 Processing helix chain 'B' and resid 519 through 523 Processing helix chain 'B' and resid 567 through 582 removed outlier: 3.535A pdb=" N GLU B 577 " --> pdb=" O LEU B 573 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N MET B 582 " --> pdb=" O ILE B 578 " (cutoff:3.500A) Processing helix chain 'B' and resid 591 through 603 removed outlier: 3.582A pdb=" N THR B 602 " --> pdb=" O LYS B 598 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N SER B 603 " --> pdb=" O THR B 599 " (cutoff:3.500A) Processing helix chain 'B' and resid 608 through 618 removed outlier: 3.631A pdb=" N LEU B 612 " --> pdb=" O GLU B 608 " (cutoff:3.500A) Processing helix chain 'B' and resid 620 through 627 Processing helix chain 'B' and resid 627 through 642 removed outlier: 3.798A pdb=" N ARG B 633 " --> pdb=" O THR B 629 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL B 636 " --> pdb=" O ALA B 632 " (cutoff:3.500A) Processing helix chain 'B' and resid 650 through 661 removed outlier: 3.542A pdb=" N VAL B 654 " --> pdb=" O SER B 650 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N LEU B 656 " --> pdb=" O ALA B 652 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLU B 659 " --> pdb=" O THR B 655 " (cutoff:3.500A) Processing helix chain 'B' and resid 667 through 689 removed outlier: 3.683A pdb=" N TYR B 674 " --> pdb=" O LEU B 670 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA B 689 " --> pdb=" O THR B 685 " (cutoff:3.500A) Processing helix chain 'B' and resid 708 through 712 removed outlier: 3.582A pdb=" N HIS B 711 " --> pdb=" O ASN B 708 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ASP B 712 " --> pdb=" O ALA B 709 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 708 through 712' Processing helix chain 'B' and resid 754 through 759 Processing helix chain 'B' and resid 774 through 788 removed outlier: 3.907A pdb=" N LEU B 788 " --> pdb=" O PHE B 784 " (cutoff:3.500A) Processing helix chain 'B' and resid 788 through 794 Processing helix chain 'B' and resid 803 through 811 Processing helix chain 'B' and resid 814 through 819 removed outlier: 3.812A pdb=" N LEU B 819 " --> pdb=" O PRO B 815 " (cutoff:3.500A) Processing helix chain 'B' and resid 845 through 853 Processing helix chain 'B' and resid 857 through 862 Processing helix chain 'B' and resid 871 through 881 removed outlier: 3.590A pdb=" N ALA B 875 " --> pdb=" O PRO B 871 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LEU B 879 " --> pdb=" O ALA B 875 " (cutoff:3.500A) Processing helix chain 'B' and resid 902 through 906 removed outlier: 3.550A pdb=" N GLN B 905 " --> pdb=" O ALA B 902 " (cutoff:3.500A) Processing helix chain 'B' and resid 945 through 953 Processing helix chain 'B' and resid 953 through 963 Processing helix chain 'B' and resid 964 through 967 Processing helix chain 'B' and resid 988 through 998 removed outlier: 3.740A pdb=" N SER B 992 " --> pdb=" O ARG B 988 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA B 996 " --> pdb=" O SER B 992 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N THR B 997 " --> pdb=" O ARG B 993 " (cutoff:3.500A) Processing helix chain 'B' and resid 1001 through 1011 removed outlier: 3.858A pdb=" N VAL B1005 " --> pdb=" O VAL B1001 " (cutoff:3.500A) Processing helix chain 'B' and resid 1016 through 1026 removed outlier: 3.609A pdb=" N LYS B1025 " --> pdb=" O VAL B1021 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ALA B1026 " --> pdb=" O LEU B1022 " (cutoff:3.500A) Processing helix chain 'B' and resid 1112 through 1117 removed outlier: 3.931A pdb=" N VAL B1116 " --> pdb=" O ASP B1112 " (cutoff:3.500A) Processing helix chain 'B' and resid 1124 through 1135 removed outlier: 3.580A pdb=" N ASP B1128 " --> pdb=" O HIS B1124 " (cutoff:3.500A) Processing helix chain 'B' and resid 1144 through 1153 Processing helix chain 'B' and resid 1181 through 1186 removed outlier: 3.971A pdb=" N PHE B1186 " --> pdb=" O ASP B1182 " (cutoff:3.500A) Processing helix chain 'B' and resid 1206 through 1216 Processing helix chain 'B' and resid 1239 through 1243 Processing helix chain 'B' and resid 1245 through 1250 Processing helix chain 'B' and resid 1260 through 1265 removed outlier: 4.096A pdb=" N GLN B1264 " --> pdb=" O PRO B1261 " (cutoff:3.500A) Processing helix chain 'B' and resid 1277 through 1288 removed outlier: 3.529A pdb=" N LEU B1287 " --> pdb=" O ASP B1283 " (cutoff:3.500A) Processing helix chain 'B' and resid 1314 through 1319 removed outlier: 3.716A pdb=" N THR B1318 " --> pdb=" O PRO B1314 " (cutoff:3.500A) Processing helix chain 'B' and resid 1330 through 1337 Processing helix chain 'B' and resid 1365 through 1370 removed outlier: 3.720A pdb=" N SER B1370 " --> pdb=" O MET B1366 " (cutoff:3.500A) Processing helix chain 'C' and resid 3 through 10 Processing helix chain 'C' and resid 42 through 47 removed outlier: 4.337A pdb=" N ARG C 45 " --> pdb=" O ASP C 42 " (cutoff:3.500A) Processing helix chain 'C' and resid 69 through 74 removed outlier: 3.578A pdb=" N ALA C 72 " --> pdb=" O SER C 69 " (cutoff:3.500A) Processing helix chain 'C' and resid 82 through 84 No H-bonds generated for 'chain 'C' and resid 82 through 84' Processing helix chain 'C' and resid 133 through 140 removed outlier: 3.826A pdb=" N ARG C 140 " --> pdb=" O LEU C 136 " (cutoff:3.500A) Processing helix chain 'C' and resid 146 through 186 removed outlier: 3.866A pdb=" N ILE C 151 " --> pdb=" O ILE C 147 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEU C 152 " --> pdb=" O LEU C 148 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N MET C 157 " --> pdb=" O ASN C 153 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LYS C 186 " --> pdb=" O THR C 182 " (cutoff:3.500A) Processing helix chain 'C' and resid 189 through 199 removed outlier: 3.696A pdb=" N VAL C 193 " --> pdb=" O PRO C 189 " (cutoff:3.500A) Processing helix chain 'C' and resid 208 through 226 removed outlier: 3.718A pdb=" N LEU C 224 " --> pdb=" O LYS C 220 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N THR C 226 " --> pdb=" O LYS C 222 " (cutoff:3.500A) Processing helix chain 'C' and resid 235 through 250 removed outlier: 3.902A pdb=" N ALA C 250 " --> pdb=" O LEU C 246 " (cutoff:3.500A) Processing helix chain 'C' and resid 263 through 267 removed outlier: 3.949A pdb=" N GLY C 266 " --> pdb=" O THR C 263 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ALA C 267 " --> pdb=" O SER C 264 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 263 through 267' Processing helix chain 'C' and resid 276 through 287 Processing helix chain 'C' and resid 308 through 318 removed outlier: 3.759A pdb=" N ALA C 312 " --> pdb=" O SER C 308 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N VAL C 313 " --> pdb=" O PRO C 309 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N THR C 314 " --> pdb=" O GLU C 310 " (cutoff:3.500A) Processing helix chain 'C' and resid 324 through 335 Processing helix chain 'C' and resid 342 through 347 Processing helix chain 'C' and resid 445 through 450 Processing helix chain 'C' and resid 451 through 456 Processing helix chain 'C' and resid 457 through 468 Processing helix chain 'C' and resid 472 through 477 Processing helix chain 'C' and resid 490 through 501 Proline residue: C 496 - end of helix removed outlier: 4.221A pdb=" N TYR C 499 " --> pdb=" O ILE C 495 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N VAL C 501 " --> pdb=" O HIS C 497 " (cutoff:3.500A) Processing helix chain 'C' and resid 510 through 514 removed outlier: 3.544A pdb=" N LYS C 513 " --> pdb=" O ASN C 510 " (cutoff:3.500A) Processing helix chain 'C' and resid 557 through 561 Processing helix chain 'C' and resid 567 through 582 Processing helix chain 'C' and resid 590 through 602 removed outlier: 3.551A pdb=" N LEU C 596 " --> pdb=" O GLU C 592 " (cutoff:3.500A) Processing helix chain 'C' and resid 608 through 618 removed outlier: 3.843A pdb=" N LEU C 612 " --> pdb=" O GLU C 608 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N HIS C 618 " --> pdb=" O ASP C 614 " (cutoff:3.500A) Processing helix chain 'C' and resid 620 through 643 removed outlier: 6.219A pdb=" N THR C 629 " --> pdb=" O LEU C 625 " (cutoff:3.500A) removed outlier: 5.716A pdb=" N PHE C 630 " --> pdb=" O LEU C 626 " (cutoff:3.500A) Processing helix chain 'C' and resid 650 through 661 removed outlier: 3.704A pdb=" N VAL C 654 " --> pdb=" O SER C 650 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N LEU C 656 " --> pdb=" O ALA C 652 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ALA C 658 " --> pdb=" O VAL C 654 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N GLU C 659 " --> pdb=" O THR C 655 " (cutoff:3.500A) Processing helix chain 'C' and resid 667 through 688 Processing helix chain 'C' and resid 703 through 708 removed outlier: 3.571A pdb=" N VAL C 707 " --> pdb=" O LEU C 703 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASN C 708 " --> pdb=" O SER C 704 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 703 through 708' Processing helix chain 'C' and resid 709 through 712 Processing helix chain 'C' and resid 753 through 759 removed outlier: 3.512A pdb=" N LEU C 757 " --> pdb=" O ASP C 753 " (cutoff:3.500A) Processing helix chain 'C' and resid 774 through 788 Processing helix chain 'C' and resid 788 through 794 Processing helix chain 'C' and resid 803 through 812 removed outlier: 4.120A pdb=" N VAL C 809 " --> pdb=" O LYS C 805 " (cutoff:3.500A) Processing helix chain 'C' and resid 814 through 819 removed outlier: 3.933A pdb=" N LEU C 819 " --> pdb=" O PRO C 815 " (cutoff:3.500A) Processing helix chain 'C' and resid 846 through 852 Processing helix chain 'C' and resid 854 through 861 Processing helix chain 'C' and resid 871 through 880 Processing helix chain 'C' and resid 881 through 885 removed outlier: 3.593A pdb=" N GLN C 884 " --> pdb=" O LEU C 881 " (cutoff:3.500A) Processing helix chain 'C' and resid 927 through 934 removed outlier: 3.966A pdb=" N ILE C 931 " --> pdb=" O LYS C 928 " (cutoff:3.500A) removed outlier: 5.448A pdb=" N GLU C 932 " --> pdb=" O THR C 929 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER C 934 " --> pdb=" O ILE C 931 " (cutoff:3.500A) Processing helix chain 'C' and resid 945 through 951 removed outlier: 3.746A pdb=" N ALA C 951 " --> pdb=" O THR C 947 " (cutoff:3.500A) Processing helix chain 'C' and resid 953 through 963 Processing helix chain 'C' and resid 964 through 967 Processing helix chain 'C' and resid 988 through 996 removed outlier: 3.769A pdb=" N SER C 992 " --> pdb=" O ARG C 988 " (cutoff:3.500A) Processing helix chain 'C' and resid 1001 through 1011 removed outlier: 3.780A pdb=" N VAL C1005 " --> pdb=" O VAL C1001 " (cutoff:3.500A) Processing helix chain 'C' and resid 1016 through 1025 Processing helix chain 'C' and resid 1112 through 1117 Processing helix chain 'C' and resid 1126 through 1136 Processing helix chain 'C' and resid 1147 through 1154 Processing helix chain 'C' and resid 1181 through 1186 Processing helix chain 'C' and resid 1206 through 1216 Processing helix chain 'C' and resid 1238 through 1243 Processing helix chain 'C' and resid 1245 through 1253 Processing helix chain 'C' and resid 1262 through 1266 removed outlier: 3.552A pdb=" N PHE C1266 " --> pdb=" O ALA C1263 " (cutoff:3.500A) Processing helix chain 'C' and resid 1277 through 1287 removed outlier: 3.681A pdb=" N LEU C1287 " --> pdb=" O ASP C1283 " (cutoff:3.500A) Processing helix chain 'C' and resid 1314 through 1319 Processing helix chain 'C' and resid 1329 through 1339 removed outlier: 3.520A pdb=" N MET C1333 " --> pdb=" O THR C1329 " (cutoff:3.500A) Processing helix chain 'C' and resid 1342 through 1346 removed outlier: 3.931A pdb=" N ALA C1345 " --> pdb=" O GLY C1342 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N THR C1346 " --> pdb=" O ALA C1343 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1342 through 1346' Processing helix chain 'D' and resid 69 through 74 removed outlier: 3.637A pdb=" N ALA D 72 " --> pdb=" O SER D 69 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA D 74 " --> pdb=" O LEU D 71 " (cutoff:3.500A) Processing helix chain 'D' and resid 82 through 84 No H-bonds generated for 'chain 'D' and resid 82 through 84' Processing helix chain 'D' and resid 132 through 141 removed outlier: 3.922A pdb=" N ARG D 140 " --> pdb=" O LEU D 136 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU D 141 " --> pdb=" O THR D 137 " (cutoff:3.500A) Processing helix chain 'D' and resid 146 through 185 Processing helix chain 'D' and resid 189 through 199 removed outlier: 3.752A pdb=" N VAL D 193 " --> pdb=" O PRO D 189 " (cutoff:3.500A) Processing helix chain 'D' and resid 208 through 224 removed outlier: 3.838A pdb=" N LEU D 224 " --> pdb=" O LYS D 220 " (cutoff:3.500A) Processing helix chain 'D' and resid 228 through 233 Processing helix chain 'D' and resid 235 through 250 removed outlier: 3.718A pdb=" N ALA D 250 " --> pdb=" O LEU D 246 " (cutoff:3.500A) Processing helix chain 'D' and resid 276 through 287 removed outlier: 3.534A pdb=" N MET D 280 " --> pdb=" O THR D 276 " (cutoff:3.500A) Processing helix chain 'D' and resid 308 through 318 removed outlier: 3.670A pdb=" N THR D 314 " --> pdb=" O GLU D 310 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ILE D 316 " --> pdb=" O ALA D 312 " (cutoff:3.500A) Processing helix chain 'D' and resid 324 through 335 Processing helix chain 'D' and resid 342 through 347 removed outlier: 3.592A pdb=" N GLN D 346 " --> pdb=" O ASP D 342 " (cutoff:3.500A) Processing helix chain 'D' and resid 372 through 377 Processing helix chain 'D' and resid 419 through 424 Processing helix chain 'D' and resid 445 through 449 removed outlier: 3.755A pdb=" N THR D 448 " --> pdb=" O ALA D 445 " (cutoff:3.500A) Processing helix chain 'D' and resid 451 through 456 removed outlier: 3.865A pdb=" N GLU D 456 " --> pdb=" O VAL D 453 " (cutoff:3.500A) Processing helix chain 'D' and resid 457 through 468 Processing helix chain 'D' and resid 494 through 499 Processing helix chain 'D' and resid 517 through 522 removed outlier: 4.147A pdb=" N TYR D 522 " --> pdb=" O VAL D 518 " (cutoff:3.500A) Processing helix chain 'D' and resid 557 through 561 removed outlier: 3.618A pdb=" N LEU D 561 " --> pdb=" O ILE D 558 " (cutoff:3.500A) Processing helix chain 'D' and resid 567 through 582 Processing helix chain 'D' and resid 590 through 602 removed outlier: 4.024A pdb=" N LEU D 594 " --> pdb=" O TYR D 590 " (cutoff:3.500A) Processing helix chain 'D' and resid 608 through 618 removed outlier: 3.742A pdb=" N LEU D 612 " --> pdb=" O GLU D 608 " (cutoff:3.500A) Processing helix chain 'D' and resid 620 through 627 Processing helix chain 'D' and resid 627 through 642 Processing helix chain 'D' and resid 650 through 661 removed outlier: 3.541A pdb=" N VAL D 654 " --> pdb=" O SER D 650 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N GLU D 659 " --> pdb=" O THR D 655 " (cutoff:3.500A) Processing helix chain 'D' and resid 667 through 688 removed outlier: 4.290A pdb=" N HIS D 673 " --> pdb=" O GLN D 669 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N TYR D 674 " --> pdb=" O LEU D 670 " (cutoff:3.500A) Processing helix chain 'D' and resid 702 through 708 removed outlier: 3.560A pdb=" N ASN D 708 " --> pdb=" O SER D 704 " (cutoff:3.500A) Processing helix chain 'D' and resid 753 through 759 removed outlier: 3.704A pdb=" N LEU D 757 " --> pdb=" O ASP D 753 " (cutoff:3.500A) Processing helix chain 'D' and resid 774 through 787 Processing helix chain 'D' and resid 789 through 794 Processing helix chain 'D' and resid 803 through 811 removed outlier: 3.872A pdb=" N VAL D 809 " --> pdb=" O LYS D 805 " (cutoff:3.500A) Processing helix chain 'D' and resid 814 through 819 removed outlier: 3.789A pdb=" N LEU D 819 " --> pdb=" O PRO D 815 " (cutoff:3.500A) Processing helix chain 'D' and resid 846 through 848 No H-bonds generated for 'chain 'D' and resid 846 through 848' Processing helix chain 'D' and resid 849 through 854 removed outlier: 3.513A pdb=" N GLY D 854 " --> pdb=" O ARG D 850 " (cutoff:3.500A) Processing helix chain 'D' and resid 857 through 860 Processing helix chain 'D' and resid 861 through 866 Processing helix chain 'D' and resid 871 through 880 removed outlier: 3.969A pdb=" N ALA D 875 " --> pdb=" O PRO D 871 " (cutoff:3.500A) Processing helix chain 'D' and resid 881 through 883 No H-bonds generated for 'chain 'D' and resid 881 through 883' Processing helix chain 'D' and resid 945 through 950 Processing helix chain 'D' and resid 954 through 963 Processing helix chain 'D' and resid 964 through 968 Processing helix chain 'D' and resid 988 through 996 removed outlier: 3.753A pdb=" N SER D 992 " --> pdb=" O ARG D 988 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N TYR D 994 " --> pdb=" O PRO D 990 " (cutoff:3.500A) Processing helix chain 'D' and resid 1001 through 1008 Processing helix chain 'D' and resid 1009 through 1013 removed outlier: 3.756A pdb=" N TYR D1013 " --> pdb=" O ALA D1010 " (cutoff:3.500A) Processing helix chain 'D' and resid 1016 through 1026 removed outlier: 3.954A pdb=" N LEU D1022 " --> pdb=" O VAL D1018 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLN D1023 " --> pdb=" O SER D1019 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR D1024 " --> pdb=" O LEU D1020 " (cutoff:3.500A) Processing helix chain 'D' and resid 1112 through 1117 removed outlier: 3.670A pdb=" N VAL D1116 " --> pdb=" O ASP D1112 " (cutoff:3.500A) Processing helix chain 'D' and resid 1124 through 1136 removed outlier: 3.511A pdb=" N ARG D1132 " --> pdb=" O ASP D1128 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY D1136 " --> pdb=" O ARG D1132 " (cutoff:3.500A) Processing helix chain 'D' and resid 1149 through 1153 removed outlier: 3.728A pdb=" N THR D1152 " --> pdb=" O SER D1149 " (cutoff:3.500A) Processing helix chain 'D' and resid 1239 through 1244 Processing helix chain 'D' and resid 1245 through 1252 removed outlier: 3.855A pdb=" N ARG D1251 " --> pdb=" O ARG D1247 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LEU D1252 " --> pdb=" O HIS D1248 " (cutoff:3.500A) Processing helix chain 'D' and resid 1262 through 1267 removed outlier: 3.735A pdb=" N ASN D1267 " --> pdb=" O ALA D1263 " (cutoff:3.500A) Processing helix chain 'D' and resid 1268 through 1273 Processing helix chain 'D' and resid 1277 through 1288 removed outlier: 3.786A pdb=" N LEU D1287 " --> pdb=" O ASP D1283 " (cutoff:3.500A) Processing helix chain 'D' and resid 1313 through 1319 removed outlier: 4.138A pdb=" N LEU D1317 " --> pdb=" O ASN D1313 " (cutoff:3.500A) Processing helix chain 'D' and resid 1329 through 1339 Processing helix chain 'Y' and resid 3 through 8 removed outlier: 3.559A pdb=" N GLU Y 8 " --> pdb=" O TRP Y 4 " (cutoff:3.500A) Processing helix chain 'Y' and resid 22 through 28 Processing helix chain 'Y' and resid 70 through 75 Processing helix chain 'Y' and resid 82 through 86 Processing helix chain 'Y' and resid 133 through 137 Processing helix chain 'Y' and resid 146 through 185 removed outlier: 3.796A pdb=" N LYS Y 150 " --> pdb=" O THR Y 146 " (cutoff:3.500A) Processing helix chain 'Y' and resid 189 through 199 removed outlier: 3.547A pdb=" N VAL Y 193 " --> pdb=" O PRO Y 189 " (cutoff:3.500A) Processing helix chain 'Y' and resid 208 through 226 removed outlier: 3.852A pdb=" N LEU Y 224 " --> pdb=" O LYS Y 220 " (cutoff:3.500A) Processing helix chain 'Y' and resid 235 through 250 removed outlier: 3.536A pdb=" N ALA Y 250 " --> pdb=" O LEU Y 246 " (cutoff:3.500A) Processing helix chain 'Y' and resid 276 through 287 Processing helix chain 'Y' and resid 308 through 319 Processing helix chain 'Y' and resid 324 through 335 removed outlier: 3.523A pdb=" N TYR Y 328 " --> pdb=" O ASP Y 324 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N SER Y 334 " --> pdb=" O ALA Y 330 " (cutoff:3.500A) Processing helix chain 'Y' and resid 372 through 377 removed outlier: 3.651A pdb=" N TYR Y 376 " --> pdb=" O LEU Y 372 " (cutoff:3.500A) Processing helix chain 'Y' and resid 402 through 406 Processing helix chain 'Y' and resid 445 through 450 removed outlier: 3.594A pdb=" N CYS Y 450 " --> pdb=" O LEU Y 446 " (cutoff:3.500A) Processing helix chain 'Y' and resid 451 through 456 removed outlier: 3.738A pdb=" N GLU Y 456 " --> pdb=" O VAL Y 453 " (cutoff:3.500A) Processing helix chain 'Y' and resid 457 through 467 removed outlier: 4.353A pdb=" N ARG Y 467 " --> pdb=" O THR Y 463 " (cutoff:3.500A) Processing helix chain 'Y' and resid 472 through 479 removed outlier: 4.114A pdb=" N ARG Y 477 " --> pdb=" O ALA Y 474 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LEU Y 479 " --> pdb=" O GLN Y 476 " (cutoff:3.500A) Processing helix chain 'Y' and resid 490 through 495 Processing helix chain 'Y' and resid 496 through 500 Processing helix chain 'Y' and resid 508 through 515 removed outlier: 3.832A pdb=" N ASP Y 515 " --> pdb=" O GLU Y 511 " (cutoff:3.500A) Processing helix chain 'Y' and resid 518 through 523 removed outlier: 3.664A pdb=" N TYR Y 522 " --> pdb=" O THR Y 519 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LYS Y 523 " --> pdb=" O ASP Y 520 " (cutoff:3.500A) Processing helix chain 'Y' and resid 557 through 561 Processing helix chain 'Y' and resid 567 through 582 Processing helix chain 'Y' and resid 590 through 603 Processing helix chain 'Y' and resid 608 through 618 removed outlier: 4.033A pdb=" N HIS Y 618 " --> pdb=" O ASP Y 614 " (cutoff:3.500A) Processing helix chain 'Y' and resid 620 through 626 Processing helix chain 'Y' and resid 627 through 642 removed outlier: 3.790A pdb=" N VAL Y 636 " --> pdb=" O ALA Y 632 " (cutoff:3.500A) Processing helix chain 'Y' and resid 650 through 660 removed outlier: 4.018A pdb=" N LEU Y 656 " --> pdb=" O ALA Y 652 " (cutoff:3.500A) Processing helix chain 'Y' and resid 667 through 689 removed outlier: 4.326A pdb=" N TYR Y 674 " --> pdb=" O LEU Y 670 " (cutoff:3.500A) removed outlier: 5.444A pdb=" N LEU Y 677 " --> pdb=" O HIS Y 673 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N ALA Y 689 " --> pdb=" O THR Y 685 " (cutoff:3.500A) Processing helix chain 'Y' and resid 702 through 706 Processing helix chain 'Y' and resid 756 through 760 removed outlier: 3.982A pdb=" N MET Y 760 " --> pdb=" O LEU Y 757 " (cutoff:3.500A) Processing helix chain 'Y' and resid 774 through 787 Processing helix chain 'Y' and resid 789 through 794 Processing helix chain 'Y' and resid 803 through 808 Processing helix chain 'Y' and resid 809 through 811 No H-bonds generated for 'chain 'Y' and resid 809 through 811' Processing helix chain 'Y' and resid 846 through 854 removed outlier: 4.027A pdb=" N GLN Y 851 " --> pdb=" O ALA Y 847 " (cutoff:3.500A) Processing helix chain 'Y' and resid 854 through 866 removed outlier: 3.611A pdb=" N THR Y 858 " --> pdb=" O GLY Y 854 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLU Y 859 " --> pdb=" O GLU Y 855 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N LEU Y 860 " --> pdb=" O MET Y 856 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLU Y 862 " --> pdb=" O THR Y 858 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N ASP Y 863 " --> pdb=" O GLU Y 859 " (cutoff:3.500A) removed outlier: 5.655A pdb=" N VAL Y 864 " --> pdb=" O LEU Y 860 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N THR Y 866 " --> pdb=" O GLU Y 862 " (cutoff:3.500A) Processing helix chain 'Y' and resid 871 through 880 removed outlier: 3.556A pdb=" N LEU Y 879 " --> pdb=" O ALA Y 875 " (cutoff:3.500A) Processing helix chain 'Y' and resid 881 through 885 removed outlier: 3.976A pdb=" N GLN Y 884 " --> pdb=" O LEU Y 881 " (cutoff:3.500A) Processing helix chain 'Y' and resid 945 through 953 removed outlier: 4.506A pdb=" N ALA Y 951 " --> pdb=" O THR Y 947 " (cutoff:3.500A) Processing helix chain 'Y' and resid 953 through 961 Processing helix chain 'Y' and resid 963 through 967 Processing helix chain 'Y' and resid 988 through 996 removed outlier: 4.099A pdb=" N SER Y 992 " --> pdb=" O ARG Y 988 " (cutoff:3.500A) Processing helix chain 'Y' and resid 1003 through 1011 Processing helix chain 'Y' and resid 1016 through 1026 removed outlier: 3.558A pdb=" N LEU Y1020 " --> pdb=" O SER Y1016 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ALA Y1026 " --> pdb=" O LEU Y1022 " (cutoff:3.500A) Processing helix chain 'Y' and resid 1112 through 1117 Processing helix chain 'Y' and resid 1124 through 1135 Processing helix chain 'Y' and resid 1144 through 1153 removed outlier: 3.518A pdb=" N SER Y1149 " --> pdb=" O THR Y1145 " (cutoff:3.500A) Processing helix chain 'Y' and resid 1206 through 1216 removed outlier: 3.683A pdb=" N LYS Y1212 " --> pdb=" O GLU Y1208 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE Y1214 " --> pdb=" O ALA Y1210 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ASP Y1216 " --> pdb=" O LYS Y1212 " (cutoff:3.500A) Processing helix chain 'Y' and resid 1238 through 1245 removed outlier: 3.692A pdb=" N TYR Y1244 " --> pdb=" O SER Y1240 " (cutoff:3.500A) Processing helix chain 'Y' and resid 1245 through 1250 Processing helix chain 'Y' and resid 1260 through 1267 removed outlier: 4.150A pdb=" N GLN Y1264 " --> pdb=" O PRO Y1261 " (cutoff:3.500A) removed outlier: 6.034A pdb=" N ASN Y1267 " --> pdb=" O GLN Y1264 " (cutoff:3.500A) Processing helix chain 'Y' and resid 1268 through 1273 removed outlier: 3.548A pdb=" N ALA Y1273 " --> pdb=" O GLU Y1269 " (cutoff:3.500A) Processing helix chain 'Y' and resid 1277 through 1289 removed outlier: 3.786A pdb=" N ILE Y1282 " --> pdb=" O LEU Y1278 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N ASP Y1283 " --> pdb=" O PHE Y1279 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LEU Y1287 " --> pdb=" O ASP Y1283 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ALA Y1289 " --> pdb=" O TYR Y1285 " (cutoff:3.500A) Processing helix chain 'Y' and resid 1314 through 1319 removed outlier: 3.911A pdb=" N THR Y1318 " --> pdb=" O PRO Y1314 " (cutoff:3.500A) Processing helix chain 'Y' and resid 1329 through 1339 removed outlier: 3.534A pdb=" N MET Y1333 " --> pdb=" O THR Y1329 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LYS Y1336 " --> pdb=" O LEU Y1332 " (cutoff:3.500A) Processing helix chain 'Y' and resid 1342 through 1346 Processing helix chain 'Z' and resid 3 through 10 removed outlier: 3.545A pdb=" N LEU Z 7 " --> pdb=" O ASN Z 3 " (cutoff:3.500A) Processing helix chain 'Z' and resid 22 through 29 Processing helix chain 'Z' and resid 42 through 47 removed outlier: 4.054A pdb=" N ARG Z 45 " --> pdb=" O ASP Z 42 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ASN Z 47 " --> pdb=" O GLU Z 44 " (cutoff:3.500A) Processing helix chain 'Z' and resid 69 through 75 Processing helix chain 'Z' and resid 82 through 84 No H-bonds generated for 'chain 'Z' and resid 82 through 84' Processing helix chain 'Z' and resid 132 through 141 removed outlier: 4.121A pdb=" N ARG Z 140 " --> pdb=" O LEU Z 136 " (cutoff:3.500A) Processing helix chain 'Z' and resid 146 through 185 removed outlier: 3.890A pdb=" N LEU Z 152 " --> pdb=" O LEU Z 148 " (cutoff:3.500A) Processing helix chain 'Z' and resid 189 through 199 removed outlier: 3.609A pdb=" N VAL Z 193 " --> pdb=" O PRO Z 189 " (cutoff:3.500A) Processing helix chain 'Z' and resid 208 through 226 removed outlier: 4.044A pdb=" N LEU Z 224 " --> pdb=" O LYS Z 220 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N THR Z 226 " --> pdb=" O LYS Z 222 " (cutoff:3.500A) Processing helix chain 'Z' and resid 235 through 250 removed outlier: 3.590A pdb=" N ALA Z 250 " --> pdb=" O LEU Z 246 " (cutoff:3.500A) Processing helix chain 'Z' and resid 276 through 287 Processing helix chain 'Z' and resid 308 through 318 removed outlier: 4.051A pdb=" N VAL Z 313 " --> pdb=" O PRO Z 309 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N THR Z 314 " --> pdb=" O GLU Z 310 " (cutoff:3.500A) Processing helix chain 'Z' and resid 324 through 334 Processing helix chain 'Z' and resid 402 through 405 Processing helix chain 'Z' and resid 419 through 424 Processing helix chain 'Z' and resid 445 through 450 removed outlier: 3.716A pdb=" N LEU Z 449 " --> pdb=" O ALA Z 445 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N CYS Z 450 " --> pdb=" O LEU Z 446 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 445 through 450' Processing helix chain 'Z' and resid 457 through 467 removed outlier: 3.739A pdb=" N ARG Z 467 " --> pdb=" O THR Z 463 " (cutoff:3.500A) Processing helix chain 'Z' and resid 489 through 493 removed outlier: 4.160A pdb=" N ALA Z 492 " --> pdb=" O GLY Z 489 " (cutoff:3.500A) Processing helix chain 'Z' and resid 494 through 499 Processing helix chain 'Z' and resid 508 through 513 Processing helix chain 'Z' and resid 517 through 521 removed outlier: 3.765A pdb=" N PHE Z 521 " --> pdb=" O VAL Z 518 " (cutoff:3.500A) Processing helix chain 'Z' and resid 557 through 561 removed outlier: 3.629A pdb=" N ASN Z 560 " --> pdb=" O VAL Z 557 " (cutoff:3.500A) Processing helix chain 'Z' and resid 567 through 582 Processing helix chain 'Z' and resid 590 through 602 Processing helix chain 'Z' and resid 607 through 618 removed outlier: 4.141A pdb=" N TYR Z 611 " --> pdb=" O PRO Z 607 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N HIS Z 618 " --> pdb=" O ASP Z 614 " (cutoff:3.500A) Processing helix chain 'Z' and resid 620 through 625 Processing helix chain 'Z' and resid 627 through 641 Processing helix chain 'Z' and resid 650 through 660 removed outlier: 4.361A pdb=" N LEU Z 656 " --> pdb=" O ALA Z 652 " (cutoff:3.500A) Processing helix chain 'Z' and resid 667 through 688 removed outlier: 3.542A pdb=" N LEU Z 671 " --> pdb=" O PRO Z 667 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N HIS Z 673 " --> pdb=" O GLN Z 669 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N TYR Z 674 " --> pdb=" O LEU Z 670 " (cutoff:3.500A) Processing helix chain 'Z' and resid 703 through 708 removed outlier: 3.891A pdb=" N VAL Z 707 " --> pdb=" O LEU Z 703 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASN Z 708 " --> pdb=" O SER Z 704 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 703 through 708' Processing helix chain 'Z' and resid 709 through 712 removed outlier: 3.970A pdb=" N ASP Z 712 " --> pdb=" O ALA Z 709 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 709 through 712' Processing helix chain 'Z' and resid 741 through 745 removed outlier: 3.565A pdb=" N GLU Z 745 " --> pdb=" O ALA Z 742 " (cutoff:3.500A) Processing helix chain 'Z' and resid 753 through 759 Processing helix chain 'Z' and resid 774 through 794 removed outlier: 5.291A pdb=" N MET Z 789 " --> pdb=" O TYR Z 785 " (cutoff:3.500A) Proline residue: Z 790 - end of helix Processing helix chain 'Z' and resid 803 through 812 removed outlier: 4.058A pdb=" N ASP Z 810 " --> pdb=" O THR Z 806 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N PHE Z 812 " --> pdb=" O LEU Z 808 " (cutoff:3.500A) Processing helix chain 'Z' and resid 814 through 819 removed outlier: 3.578A pdb=" N LEU Z 818 " --> pdb=" O ARG Z 814 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU Z 819 " --> pdb=" O PRO Z 815 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 814 through 819' Processing helix chain 'Z' and resid 848 through 854 Processing helix chain 'Z' and resid 856 through 860 Processing helix chain 'Z' and resid 875 through 881 removed outlier: 4.269A pdb=" N LEU Z 879 " --> pdb=" O ALA Z 875 " (cutoff:3.500A) Processing helix chain 'Z' and resid 882 through 886 Processing helix chain 'Z' and resid 930 through 932 No H-bonds generated for 'chain 'Z' and resid 930 through 932' Processing helix chain 'Z' and resid 945 through 953 removed outlier: 3.919A pdb=" N CYS Z 949 " --> pdb=" O ASN Z 945 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ALA Z 951 " --> pdb=" O THR Z 947 " (cutoff:3.500A) Processing helix chain 'Z' and resid 953 through 961 removed outlier: 3.814A pdb=" N TYR Z 959 " --> pdb=" O ASP Z 955 " (cutoff:3.500A) Processing helix chain 'Z' and resid 963 through 968 removed outlier: 3.884A pdb=" N ARG Z 968 " --> pdb=" O HIS Z 965 " (cutoff:3.500A) Processing helix chain 'Z' and resid 988 through 996 removed outlier: 3.793A pdb=" N SER Z 992 " --> pdb=" O ARG Z 988 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1001 through 1007 Processing helix chain 'Z' and resid 1008 through 1013 removed outlier: 4.187A pdb=" N MET Z1011 " --> pdb=" O LEU Z1008 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N TYR Z1013 " --> pdb=" O ALA Z1010 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1016 through 1026 removed outlier: 3.518A pdb=" N THR Z1024 " --> pdb=" O LEU Z1020 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1112 through 1117 removed outlier: 3.634A pdb=" N VAL Z1116 " --> pdb=" O ASP Z1112 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1124 through 1136 removed outlier: 3.580A pdb=" N ASP Z1128 " --> pdb=" O HIS Z1124 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N TRP Z1130 " --> pdb=" O GLU Z1126 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N HIS Z1133 " --> pdb=" O ARG Z1129 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1206 through 1215 removed outlier: 4.290A pdb=" N LYS Z1212 " --> pdb=" O GLU Z1208 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ALA Z1213 " --> pdb=" O ALA Z1209 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ILE Z1214 " --> pdb=" O ALA Z1210 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1238 through 1245 removed outlier: 3.561A pdb=" N TYR Z1244 " --> pdb=" O SER Z1240 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1245 through 1250 removed outlier: 3.753A pdb=" N GLU Z1250 " --> pdb=" O THR Z1246 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1262 through 1266 removed outlier: 3.622A pdb=" N TYR Z1265 " --> pdb=" O CYS Z1262 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1271 through 1275 removed outlier: 4.093A pdb=" N ASN Z1275 " --> pdb=" O ILE Z1272 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1277 through 1288 removed outlier: 3.810A pdb=" N ILE Z1282 " --> pdb=" O LEU Z1278 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1313 through 1319 removed outlier: 3.997A pdb=" N LEU Z1317 " --> pdb=" O ASN Z1313 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1330 through 1339 removed outlier: 3.680A pdb=" N THR Z1335 " --> pdb=" O ALA Z1331 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N LYS Z1336 " --> pdb=" O LEU Z1332 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1342 through 1346 removed outlier: 3.686A pdb=" N ALA Z1345 " --> pdb=" O GLY Z1342 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1361 through 1366 removed outlier: 3.984A pdb=" N SER Z1365 " --> pdb=" O PRO Z1361 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'h' and resid 31 through 34 removed outlier: 8.764A pdb=" N ILE h 41 " --> pdb=" O ASN h 7 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N PHE h 9 " --> pdb=" O ILE h 41 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'h' and resid 92 through 95 removed outlier: 7.224A pdb=" N SER h 299 " --> pdb=" O VAL h 293 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N VAL h 293 " --> pdb=" O SER h 299 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N THR h 301 " --> pdb=" O CYS h 291 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N PHE h 288 " --> pdb=" O LEU h 108 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'h' and resid 175 through 176 removed outlier: 3.540A pdb=" N PHE h 182 " --> pdb=" O ILE h 175 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'I' and resid 31 through 34 removed outlier: 6.851A pdb=" N LEU I 82 " --> pdb=" O ARG I 74 " (cutoff:3.500A) removed outlier: 5.263A pdb=" N VAL I 76 " --> pdb=" O GLN I 80 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N GLN I 80 " --> pdb=" O VAL I 76 " (cutoff:3.500A) removed outlier: 7.825A pdb=" N ILE I 41 " --> pdb=" O ASN I 7 " (cutoff:3.500A) removed outlier: 5.900A pdb=" N PHE I 9 " --> pdb=" O ILE I 41 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'I' and resid 91 through 95 removed outlier: 7.687A pdb=" N SER I 299 " --> pdb=" O VAL I 293 " (cutoff:3.500A) removed outlier: 5.723A pdb=" N VAL I 293 " --> pdb=" O SER I 299 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N THR I 301 " --> pdb=" O CYS I 291 " (cutoff:3.500A) removed outlier: 7.736A pdb=" N VAL I 286 " --> pdb=" O VAL I 110 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N VAL I 110 " --> pdb=" O VAL I 286 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'I' and resid 188 through 189 Processing sheet with id=AA7, first strand: chain 'n' and resid 31 through 34 removed outlier: 5.936A pdb=" N MET n 73 " --> pdb=" O HIS n 84 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N HIS n 84 " --> pdb=" O MET n 73 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N ARG n 75 " --> pdb=" O LEU n 82 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N LEU n 82 " --> pdb=" O ARG n 75 " (cutoff:3.500A) removed outlier: 6.391A pdb=" N PHE n 9 " --> pdb=" O ILE n 41 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'n' and resid 92 through 95 removed outlier: 3.888A pdb=" N CYS n 302 " --> pdb=" O TYR n 92 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N SER n 299 " --> pdb=" O VAL n 293 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N VAL n 293 " --> pdb=" O SER n 299 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N THR n 301 " --> pdb=" O CYS n 291 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'n' and resid 174 through 175 Processing sheet with id=AB1, first strand: chain 'o' and resid 31 through 34 removed outlier: 5.777A pdb=" N MET o 73 " --> pdb=" O HIS o 84 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N HIS o 84 " --> pdb=" O MET o 73 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ARG o 75 " --> pdb=" O LEU o 82 " (cutoff:3.500A) removed outlier: 8.903A pdb=" N ILE o 41 " --> pdb=" O ASN o 7 " (cutoff:3.500A) removed outlier: 6.920A pdb=" N PHE o 9 " --> pdb=" O ILE o 41 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'o' and resid 91 through 95 removed outlier: 6.375A pdb=" N ILE o 303 " --> pdb=" O VAL o 290 " (cutoff:3.500A) removed outlier: 5.915A pdb=" N VAL o 290 " --> pdb=" O ILE o 303 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'o' and resid 188 through 189 removed outlier: 3.656A pdb=" N ILE o 189 " --> pdb=" O HIS o 192 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'g' and resid 172 through 173 WARNING: can't find start of bonding for strands! previous: chain 'g' and resid 172 through 173 current: chain 'g' and resid 203 through 207 WARNING: can't find start of bonding for strands! previous: chain 'g' and resid 203 through 207 current: chain 'g' and resid 280 through 281 No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain 'm' and resid 34 through 39 removed outlier: 5.102A pdb=" N VAL C1064 " --> pdb=" O TYR m 37 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'm' and resid 46 through 47 WARNING: can't find start of bonding for strands! previous: chain 'm' and resid 46 through 47 current: chain 'm' and resid 79 through 83 WARNING: can't find start of bonding for strands! previous: chain 'm' and resid 79 through 83 current: chain 'm' and resid 143 through 152 WARNING: can't find start of bonding for strands! previous: chain 'm' and resid 143 through 152 current: chain 'm' and resid 201 through 207 WARNING: can't find start of bonding for strands! previous: chain 'm' and resid 201 through 207 current: chain 'm' and resid 280 through 282 No H-bonds generated for sheet with id=AB6 Processing sheet with id=AB7, first strand: chain 'm' and resid 165 through 168 Processing sheet with id=AB8, first strand: chain 'M' and resid 93 through 97 removed outlier: 4.416A pdb=" N CYS M 93 " --> pdb=" O THR M 131 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N THR M 131 " --> pdb=" O CYS M 93 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'M' and resid 42 through 44 WARNING: can't find start of bonding for strands! previous: chain 'M' and resid 42 through 44 current: chain 'M' and resid 146 through 152 Processing sheet with id=AC1, first strand: chain 'M' and resid 101 through 102 Processing sheet with id=AC2, first strand: chain 'M' and resid 140 through 142 removed outlier: 6.154A pdb=" N LEU M 141 " --> pdb=" O ASP M 344 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC2 Processing sheet with id=AC3, first strand: chain 'M' and resid 386 through 387 Processing sheet with id=AC4, first strand: chain 'M' and resid 502 through 505 removed outlier: 4.725A pdb=" N GLY M 488 " --> pdb=" O ALA M 475 " (cutoff:3.500A) removed outlier: 6.871A pdb=" N ALA M 475 " --> pdb=" O GLY M 488 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N GLU M 490 " --> pdb=" O TRP M 473 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N TRP M 473 " --> pdb=" O GLU M 490 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N ARG M 492 " --> pdb=" O GLN M 471 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N GLN M 471 " --> pdb=" O ARG M 492 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'N' and resid 14 through 15 Processing sheet with id=AC6, first strand: chain 'a' and resid 78 through 79 WARNING: can't find start of bonding for strands! previous: chain 'a' and resid 78 through 79 current: chain 'a' and resid 1073 through 1085 No H-bonds generated for sheet with id=AC6 Processing sheet with id=AC7, first strand: chain 'a' and resid 338 through 339 removed outlier: 4.608A pdb=" N GLY B 14 " --> pdb=" O LEU a 339 " (cutoff:3.500A) removed outlier: 5.754A pdb=" N VAL B 13 " --> pdb=" O CYS Z 58 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N PHE Z 57 " --> pdb=" O LEU a 92 " (cutoff:3.500A) removed outlier: 5.472A pdb=" N GLN a 96 " --> pdb=" O ASN Z 59 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N THR a 113 " --> pdb=" O TYR B 38 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'a' and resid 271 through 275 WARNING: can't find start of bonding for strands! previous: chain 'a' and resid 271 through 275 current: chain 'a' and resid 366 through 371 WARNING: can't find start of bonding for strands! previous: chain 'a' and resid 366 through 371 current: chain 'a' and resid 1033 through 1051 removed outlier: 7.756A pdb=" N THR a1041 " --> pdb=" O ARG a1101 " (cutoff:3.500A) removed outlier: 7.770A pdb=" N ARG a1101 " --> pdb=" O THR a1041 " (cutoff:3.500A) removed outlier: 7.312A pdb=" N GLU a1043 " --> pdb=" O VAL a1099 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N VAL a1099 " --> pdb=" O GLU a1043 " (cutoff:3.500A) removed outlier: 6.846A pdb=" N ASP a1045 " --> pdb=" O ALA a1097 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA a1097 " --> pdb=" O ASP a1045 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'a' and resid 295 through 298 Processing sheet with id=AD1, first strand: chain 'a' and resid 407 through 408 Processing sheet with id=AD2, first strand: chain 'a' and resid 427 through 431 Processing sheet with id=AD3, first strand: chain 'a' and resid 537 through 544 Processing sheet with id=AD4, first strand: chain 'a' and resid 697 through 698 Processing sheet with id=AD5, first strand: chain 'a' and resid 719 through 720 removed outlier: 3.660A pdb=" N LYS a 891 " --> pdb=" O TYR a 918 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'a' and resid 723 through 724 removed outlier: 6.923A pdb=" N LEU a 723 " --> pdb=" O ALA a 773 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD6 Processing sheet with id=AD7, first strand: chain 'a' and resid 921 through 923 Processing sheet with id=AD8, first strand: chain 'a' and resid 1326 through 1327 Processing sheet with id=AD9, first strand: chain 'A' and resid 121 through 130 removed outlier: 6.311A pdb=" N ILE A 78 " --> pdb=" O ILE A1059 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'A' and resid 92 through 94 Processing sheet with id=AE2, first strand: chain 'A' and resid 272 through 275 WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 272 through 275 current: chain 'A' and resid 358 through 361 removed outlier: 4.497A pdb=" N ASP A 358 " --> pdb=" O MET A 369 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 366 through 371 current: chain 'A' and resid 1033 through 1050 removed outlier: 7.279A pdb=" N THR A1041 " --> pdb=" O VAL A1102 " (cutoff:3.500A) removed outlier: 4.984A pdb=" N VAL A1102 " --> pdb=" O THR A1041 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N GLU A1043 " --> pdb=" O ASN A1100 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ASP A1045 " --> pdb=" O TYR A1098 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N TYR A1098 " --> pdb=" O ASP A1045 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N LEU A1047 " --> pdb=" O VAL A1096 " (cutoff:3.500A) removed outlier: 5.655A pdb=" N VAL A1096 " --> pdb=" O LEU A1047 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N TYR A1049 " --> pdb=" O THR A1094 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N THR A1094 " --> pdb=" O TYR A1049 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'A' and resid 295 through 299 Processing sheet with id=AE4, first strand: chain 'A' and resid 537 through 541 Processing sheet with id=AE5, first strand: chain 'A' and resid 731 through 733 Processing sheet with id=AE6, first strand: chain 'A' and resid 921 through 923 removed outlier: 3.663A pdb=" N CYS A 921 " --> pdb=" O LEU A 800 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU A 800 " --> pdb=" O CYS A 921 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'A' and resid 1326 through 1327 Processing sheet with id=AE8, first strand: chain 'B' and resid 50 through 59 removed outlier: 7.659A pdb=" N PHE B 50 " --> pdb=" O THR C 87 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N GLY C 89 " --> pdb=" O PHE B 50 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N ALA B 52 " --> pdb=" O GLY C 89 " (cutoff:3.500A) removed outlier: 6.062A pdb=" N MET C 91 " --> pdb=" O ALA B 52 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N PHE B 54 " --> pdb=" O MET C 91 " (cutoff:3.500A) removed outlier: 7.951A pdb=" N PHE C 93 " --> pdb=" O PHE B 54 " (cutoff:3.500A) removed outlier: 8.633A pdb=" N THR B 56 " --> pdb=" O PHE C 93 " (cutoff:3.500A) removed outlier: 9.457A pdb=" N VAL C 95 " --> pdb=" O THR B 56 " (cutoff:3.500A) removed outlier: 8.691A pdb=" N CYS B 58 " --> pdb=" O VAL C 95 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'B' and resid 78 through 79 Processing sheet with id=AF1, first strand: chain 'B' and resid 91 through 93 Processing sheet with id=AF2, first strand: chain 'B' and resid 125 through 132 Processing sheet with id=AF3, first strand: chain 'B' and resid 262 through 263 WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 262 through 263 current: chain 'B' and resid 354 through 360 removed outlier: 12.808A pdb=" N SER B 356 " --> pdb=" O ASN B 371 " (cutoff:3.500A) removed outlier: 9.710A pdb=" N ASN B 371 " --> pdb=" O SER B 356 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N ASP B 358 " --> pdb=" O MET B 369 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N VAL B 367 " --> pdb=" O ILE B 360 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 366 through 371 current: chain 'B' and resid 1034 through 1050 removed outlier: 7.350A pdb=" N THR B1041 " --> pdb=" O ARG B1101 " (cutoff:3.500A) removed outlier: 7.396A pdb=" N ARG B1101 " --> pdb=" O THR B1041 " (cutoff:3.500A) removed outlier: 7.708A pdb=" N GLU B1043 " --> pdb=" O VAL B1099 " (cutoff:3.500A) removed outlier: 5.107A pdb=" N VAL B1099 " --> pdb=" O GLU B1043 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N ASP B1045 " --> pdb=" O ALA B1097 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'B' and resid 415 through 416 Processing sheet with id=AF5, first strand: chain 'B' and resid 428 through 431 Processing sheet with id=AF6, first strand: chain 'B' and resid 537 through 541 Processing sheet with id=AF7, first strand: chain 'B' and resid 719 through 720 Processing sheet with id=AF8, first strand: chain 'B' and resid 921 through 923 Processing sheet with id=AF9, first strand: chain 'C' and resid 50 through 53 WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 50 through 53 current: chain 'D' and resid 86 through 96 Processing sheet with id=AG1, first strand: chain 'C' and resid 121 through 122 Processing sheet with id=AG2, first strand: chain 'C' and resid 269 through 274 WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 269 through 274 current: chain 'C' and resid 352 through 361 removed outlier: 4.102A pdb=" N ASP C 358 " --> pdb=" O MET C 369 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 366 through 370 current: chain 'C' and resid 1033 through 1051 removed outlier: 7.787A pdb=" N THR C1041 " --> pdb=" O ARG C1101 " (cutoff:3.500A) removed outlier: 7.743A pdb=" N ARG C1101 " --> pdb=" O THR C1041 " (cutoff:3.500A) removed outlier: 7.819A pdb=" N GLU C1043 " --> pdb=" O VAL C1099 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VAL C1099 " --> pdb=" O GLU C1043 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N ASP C1045 " --> pdb=" O ALA C1097 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'C' and resid 415 through 416 Processing sheet with id=AG4, first strand: chain 'C' and resid 427 through 431 Processing sheet with id=AG5, first strand: chain 'C' and resid 537 through 543 Processing sheet with id=AG6, first strand: chain 'C' and resid 697 through 698 Processing sheet with id=AG7, first strand: chain 'C' and resid 719 through 720 Processing sheet with id=AG8, first strand: chain 'C' and resid 798 through 800 removed outlier: 3.570A pdb=" N CYS C 921 " --> pdb=" O LEU C 800 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'C' and resid 1326 through 1327 removed outlier: 4.087A pdb=" N SER C1326 " --> pdb=" O VAL C1356 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'D' and resid 78 through 79 Processing sheet with id=AH2, first strand: chain 'D' and resid 125 through 126 WARNING: can't find start of bonding for strands! previous: chain 'D' and resid 125 through 126 current: chain 'D' and resid 1073 through 1079 No H-bonds generated for sheet with id=AH2 Processing sheet with id=AH3, first strand: chain 'D' and resid 269 through 275 WARNING: can't find start of bonding for strands! previous: chain 'D' and resid 269 through 275 current: chain 'D' and resid 352 through 361 removed outlier: 4.818A pdb=" N ASP D 358 " --> pdb=" O MET D 369 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'D' and resid 366 through 370 current: chain 'D' and resid 1034 through 1050 removed outlier: 4.429A pdb=" N ARG D1101 " --> pdb=" O GLU D1043 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N ASP D1045 " --> pdb=" O VAL D1099 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N VAL D1099 " --> pdb=" O ASP D1045 " (cutoff:3.500A) removed outlier: 7.923A pdb=" N LEU D1047 " --> pdb=" O ALA D1097 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N ALA D1097 " --> pdb=" O LEU D1047 " (cutoff:3.500A) removed outlier: 7.941A pdb=" N TYR D1049 " --> pdb=" O CYS D1095 " (cutoff:3.500A) removed outlier: 7.934A pdb=" N CYS D1095 " --> pdb=" O TYR D1049 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'D' and resid 428 through 431 Processing sheet with id=AH5, first strand: chain 'D' and resid 537 through 541 Processing sheet with id=AH6, first strand: chain 'D' and resid 731 through 733 removed outlier: 3.520A pdb=" N GLU D 894 " --> pdb=" O VAL D 733 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'D' and resid 921 through 923 removed outlier: 4.231A pdb=" N CYS D 921 " --> pdb=" O LEU D 800 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LEU D 800 " --> pdb=" O CYS D 921 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'Z' and resid 114 through 118 removed outlier: 7.470A pdb=" N PHE Y 50 " --> pdb=" O THR Z 87 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLY Z 89 " --> pdb=" O PHE Y 50 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N ALA Y 52 " --> pdb=" O GLY Z 89 " (cutoff:3.500A) removed outlier: 5.473A pdb=" N MET Z 91 " --> pdb=" O ALA Y 52 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'Y' and resid 120 through 122 removed outlier: 6.269A pdb=" N ILE Y 78 " --> pdb=" O ILE Y1059 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'Y' and resid 91 through 92 removed outlier: 3.532A pdb=" N MET Y 91 " --> pdb=" O LYS Y 118 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'Y' and resid 95 through 96 Processing sheet with id=AI3, first strand: chain 'Y' and resid 125 through 132 Processing sheet with id=AI4, first strand: chain 'Y' and resid 271 through 274 WARNING: can't find start of bonding for strands! previous: chain 'Y' and resid 271 through 274 current: chain 'Y' and resid 352 through 361 removed outlier: 4.022A pdb=" N ASP Y 358 " --> pdb=" O MET Y 369 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'Y' and resid 366 through 370 current: chain 'Y' and resid 1033 through 1051 Processing sheet with id=AI5, first strand: chain 'Y' and resid 415 through 416 Processing sheet with id=AI6, first strand: chain 'Y' and resid 427 through 431 Processing sheet with id=AI7, first strand: chain 'Y' and resid 537 through 544 removed outlier: 3.533A pdb=" N GLU Y 547 " --> pdb=" O GLU Y 544 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'Y' and resid 719 through 720 removed outlier: 3.591A pdb=" N ARG Y 896 " --> pdb=" O GLN Y 731 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'Y' and resid 921 through 923 removed outlier: 3.528A pdb=" N CYS Y 921 " --> pdb=" O LEU Y 800 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU Y 800 " --> pdb=" O CYS Y 921 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLY Y 799 " --> pdb=" O VAL Y 937 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'Y' and resid 1326 through 1327 Processing sheet with id=AJ2, first strand: chain 'Z' and resid 78 through 79 removed outlier: 3.598A pdb=" N VAL Z1084 " --> pdb=" O SER Z1056 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'Z' and resid 125 through 129 Processing sheet with id=AJ4, first strand: chain 'Z' and resid 262 through 263 WARNING: can't find start of bonding for strands! previous: chain 'Z' and resid 267 through 275 current: chain 'Z' and resid 358 through 360 removed outlier: 4.376A pdb=" N ASP Z 358 " --> pdb=" O MET Z 369 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'Z' and resid 366 through 371 current: chain 'Z' and resid 1034 through 1051 removed outlier: 7.343A pdb=" N THR Z1041 " --> pdb=" O ARG Z1101 " (cutoff:3.500A) removed outlier: 7.305A pdb=" N ARG Z1101 " --> pdb=" O THR Z1041 " (cutoff:3.500A) removed outlier: 7.126A pdb=" N GLU Z1043 " --> pdb=" O VAL Z1099 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N VAL Z1099 " --> pdb=" O GLU Z1043 " (cutoff:3.500A) removed outlier: 7.271A pdb=" N ASP Z1045 " --> pdb=" O ALA Z1097 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N ALA Z1097 " --> pdb=" O ASP Z1045 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'Z' and resid 295 through 299 Processing sheet with id=AJ6, first strand: chain 'Z' and resid 428 through 431 Processing sheet with id=AJ7, first strand: chain 'Z' and resid 537 through 540 Processing sheet with id=AJ8, first strand: chain 'Z' and resid 731 through 733 Processing sheet with id=AJ9, first strand: chain 'Z' and resid 921 through 923 3423 hydrogen bonds defined for protein. 9621 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: 44.68 Time building geometry restraints manager: 32.66 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 32582 1.34 - 1.46: 22739 1.46 - 1.59: 44654 1.59 - 1.71: 0 1.71 - 1.83: 915 Bond restraints: 100890 Sorted by residual: bond pdb=" C ARG a 736 " pdb=" N GLN a 737 " ideal model delta sigma weight residual 1.333 1.230 0.103 2.74e-02 1.33e+03 1.41e+01 bond pdb=" C GLU a 456 " pdb=" N PRO a 457 " ideal model delta sigma weight residual 1.331 1.310 0.021 7.90e-03 1.60e+04 7.17e+00 bond pdb=" C THR C 997 " pdb=" N CYS C 998 " ideal model delta sigma weight residual 1.331 1.262 0.069 2.83e-02 1.25e+03 5.86e+00 bond pdb=" C GLU B 764 " pdb=" N PRO B 765 " ideal model delta sigma weight residual 1.336 1.364 -0.028 1.20e-02 6.94e+03 5.52e+00 bond pdb=" C THR B1327 " pdb=" N THR B1328 " ideal model delta sigma weight residual 1.329 1.289 0.040 1.79e-02 3.12e+03 4.90e+00 ... (remaining 100885 not shown) Histogram of bond angle deviations from ideal: 98.21 - 105.65: 2566 105.65 - 113.10: 55593 113.10 - 120.55: 43585 120.55 - 128.00: 34564 128.00 - 135.45: 909 Bond angle restraints: 137217 Sorted by residual: angle pdb=" N VAL h 247 " pdb=" CA VAL h 247 " pdb=" C VAL h 247 " ideal model delta sigma weight residual 112.29 106.87 5.42 9.40e-01 1.13e+00 3.33e+01 angle pdb=" CA LEU 1 184 " pdb=" CB LEU 1 184 " pdb=" CG LEU 1 184 " ideal model delta sigma weight residual 116.30 133.84 -17.54 3.50e+00 8.16e-02 2.51e+01 angle pdb=" CA LEU m 158 " pdb=" CB LEU m 158 " pdb=" CG LEU m 158 " ideal model delta sigma weight residual 116.30 133.02 -16.72 3.50e+00 8.16e-02 2.28e+01 angle pdb=" C GLU g 177 " pdb=" N THR g 178 " pdb=" CA THR g 178 " ideal model delta sigma weight residual 121.54 130.60 -9.06 1.91e+00 2.74e-01 2.25e+01 angle pdb=" C GLY a 363 " pdb=" N GLU a 364 " pdb=" CA GLU a 364 " ideal model delta sigma weight residual 121.54 130.50 -8.96 1.91e+00 2.74e-01 2.20e+01 ... (remaining 137212 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 19.15: 55372 19.15 - 38.31: 4798 38.31 - 57.46: 649 57.46 - 76.61: 178 76.61 - 95.77: 52 Dihedral angle restraints: 61049 sinusoidal: 24543 harmonic: 36506 Sorted by residual: dihedral pdb=" CA CYS a 542 " pdb=" C CYS a 542 " pdb=" N GLN a 543 " pdb=" CA GLN a 543 " ideal model delta harmonic sigma weight residual -180.00 -143.94 -36.06 0 5.00e+00 4.00e-02 5.20e+01 dihedral pdb=" CA GLU C 764 " pdb=" C GLU C 764 " pdb=" N PRO C 765 " pdb=" CA PRO C 765 " ideal model delta harmonic sigma weight residual -180.00 -147.56 -32.44 0 5.00e+00 4.00e-02 4.21e+01 dihedral pdb=" CB CYS a1292 " pdb=" SG CYS a1292 " pdb=" SG CYS a1303 " pdb=" CB CYS a1303 " ideal model delta sinusoidal sigma weight residual 93.00 38.63 54.37 1 1.00e+01 1.00e-02 4.01e+01 ... (remaining 61046 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.101: 14620 0.101 - 0.203: 1156 0.203 - 0.304: 57 0.304 - 0.406: 3 0.406 - 0.507: 2 Chirality restraints: 15838 Sorted by residual: chirality pdb=" CB ILE h 303 " pdb=" CA ILE h 303 " pdb=" CG1 ILE h 303 " pdb=" CG2 ILE h 303 " both_signs ideal model delta sigma weight residual False 2.64 2.14 0.51 2.00e-01 2.50e+01 6.44e+00 chirality pdb=" CB ILE a 495 " pdb=" CA ILE a 495 " pdb=" CG1 ILE a 495 " pdb=" CG2 ILE a 495 " both_signs ideal model delta sigma weight residual False 2.64 2.20 0.45 2.00e-01 2.50e+01 5.00e+00 chirality pdb=" CB ILE a 911 " pdb=" CA ILE a 911 " pdb=" CG1 ILE a 911 " pdb=" CG2 ILE a 911 " both_signs ideal model delta sigma weight residual False 2.64 2.27 0.37 2.00e-01 2.50e+01 3.45e+00 ... (remaining 15835 not shown) Planarity restraints: 17656 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SER D 989 " 0.050 5.00e-02 4.00e+02 7.53e-02 9.06e+00 pdb=" N PRO D 990 " -0.130 5.00e-02 4.00e+02 pdb=" CA PRO D 990 " 0.038 5.00e-02 4.00e+02 pdb=" CD PRO D 990 " 0.042 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA LEU M 511 " -0.014 2.00e-02 2.50e+03 2.91e-02 8.47e+00 pdb=" C LEU M 511 " 0.050 2.00e-02 2.50e+03 pdb=" O LEU M 511 " -0.019 2.00e-02 2.50e+03 pdb=" N ARG M 512 " -0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ASN A 740 " -0.048 5.00e-02 4.00e+02 7.27e-02 8.46e+00 pdb=" N PRO A 741 " 0.126 5.00e-02 4.00e+02 pdb=" CA PRO A 741 " -0.037 5.00e-02 4.00e+02 pdb=" CD PRO A 741 " -0.041 5.00e-02 4.00e+02 ... (remaining 17653 not shown) Histogram of nonbonded interaction distances: 2.23 - 2.76: 19398 2.76 - 3.30: 93018 3.30 - 3.83: 168701 3.83 - 4.37: 188627 4.37 - 4.90: 319749 Nonbonded interactions: 789493 Sorted by model distance: nonbonded pdb=" OH TYR B1185 " pdb=" O ASN B1191 " model vdw 2.228 2.440 nonbonded pdb=" O TYR Y 785 " pdb=" OH TYR Y 943 " model vdw 2.234 2.440 nonbonded pdb=" OH TYR C1185 " pdb=" O ASN C1191 " model vdw 2.237 2.440 nonbonded pdb=" O LEU T 26 " pdb=" OH TYR D 813 " model vdw 2.238 2.440 nonbonded pdb=" OG1 THR C1318 " pdb=" OE1 GLU C1320 " model vdw 2.245 2.440 ... (remaining 789488 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' selection = chain 'x' } ncs_group { reference = (chain 'A' and (resid 55 through 324 or resid 343 through 470 or resid 480 or re \ sid 486 through 821 or resid 846 through 1370)) selection = (chain 'B' and (resid 55 through 204 or resid 210 through 403 or resid 419 throu \ gh 470 or resid 480 or resid 486 through 821 or resid 846 through 1138 or resid \ 1168 through 1288 or resid 1297 through 1370)) selection = (chain 'C' and (resid 55 through 204 or resid 210 through 324 or resid 343 throu \ gh 403 or resid 419 through 470 or resid 480 or resid 486 through 821 or resid 8 \ 46 through 1138 or resid 1168 through 1288 or resid 1297 through 1370)) selection = (chain 'D' and (resid 55 through 204 or resid 210 through 324 or resid 343 throu \ gh 403 or resid 419 through 470 or resid 480 or resid 486 through 1138 or resid \ 1168 through 1288 or resid 1297 through 1370)) selection = (chain 'Y' and (resid 55 through 204 or resid 210 through 324 or resid 343 throu \ gh 403 or resid 419 through 470 or resid 480 or resid 486 through 821 or resid 8 \ 46 through 1138 or resid 1168 through 1288 or resid 1297 through 1370)) selection = (chain 'Z' and (resid 55 through 204 or resid 210 through 324 or resid 343 throu \ gh 403 or resid 419 through 470 or resid 472 through 821 or resid 846 through 11 \ 38 or resid 1168 through 1288 or resid 1297 through 1370)) selection = (chain 'a' and (resid 55 through 204 or resid 210 through 324 or resid 343 throu \ gh 403 or resid 419 through 470 or resid 480 or resid 486 through 821 or resid 8 \ 46 through 1138 or resid 1168 through 1288 or resid 1297 through 1370)) } ncs_group { reference = chain 'H' selection = chain 'P' } ncs_group { reference = (chain 'I' and (resid 6 through 241 or resid 259 through 306)) selection = (chain 'h' and (resid 6 through 117 or resid 123 through 241 or resid 259 throug \ h 306)) selection = (chain 'n' and (resid 6 through 117 or resid 123 through 241 or resid 259 throug \ h 306)) selection = (chain 'o' and (resid 6 through 117 or resid 123 through 241 or resid 259 throug \ h 306)) } ncs_group { reference = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'i' selection = chain 'j' } 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=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue 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: 0.990 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.100 Extract box with map and model: 7.800 Check model and map are aligned: 1.120 Set scattering table: 0.700 Process input model: 201.600 Find NCS groups from input model: 6.300 Set up NCS constraints: 0.380 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: 0.010 Load rotamer database and sin/cos tables:2.210 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 221.210 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7691 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 : 0.007 0.103 100890 Z= 0.433 Angle : 0.936 17.542 137217 Z= 0.495 Chirality : 0.057 0.507 15838 Planarity : 0.007 0.075 17656 Dihedral : 14.660 95.766 37286 Min Nonbonded Distance : 2.228 Molprobity Statistics. All-atom Clashscore : 7.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.64 % Favored : 93.36 % Rotamer: Outliers : 0.70 % Allowed : 9.46 % Favored : 89.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.76 % Twisted General : 0.03 % 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: -4.12 (0.06), residues: 12284 helix: -2.88 (0.05), residues: 4533 sheet: -2.53 (0.11), residues: 1581 loop : -2.63 (0.07), residues: 6170 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP M 89 HIS 0.016 0.002 HIS C 965 PHE 0.032 0.002 PHE A 219 TYR 0.027 0.002 TYR a1244 ARG 0.015 0.001 ARG Q 14 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4141 residues out of total 10859 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 4065 time to evaluate : 8.243 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: x 5 PHE cc_start: 0.8923 (m-80) cc_final: 0.8550 (m-80) REVERT: x 12 ASP cc_start: 0.6779 (m-30) cc_final: 0.6282 (m-30) REVERT: x 17 VAL cc_start: 0.8788 (t) cc_final: 0.8390 (m) REVERT: x 23 LEU cc_start: 0.8396 (mt) cc_final: 0.7943 (mt) REVERT: x 39 LYS cc_start: 0.8118 (mppt) cc_final: 0.7613 (tptp) REVERT: x 40 LYS cc_start: 0.8028 (ttmt) cc_final: 0.6941 (ttmt) REVERT: x 47 HIS cc_start: 0.6600 (m90) cc_final: 0.6259 (t70) REVERT: x 55 GLU cc_start: 0.8785 (tt0) cc_final: 0.8447 (tt0) REVERT: x 62 TYR cc_start: 0.8667 (t80) cc_final: 0.8377 (t80) REVERT: x 63 TYR cc_start: 0.7856 (t80) cc_final: 0.7645 (t80) REVERT: x 65 GLU cc_start: 0.8220 (mm-30) cc_final: 0.7652 (mm-30) REVERT: x 92 TYR cc_start: 0.8769 (m-10) cc_final: 0.8472 (m-10) REVERT: x 114 PHE cc_start: 0.7987 (m-80) cc_final: 0.7380 (m-10) REVERT: x 227 ARG cc_start: 0.7541 (mmm-85) cc_final: 0.7280 (mtp85) REVERT: x 230 GLU cc_start: 0.7156 (tm-30) cc_final: 0.6522 (tm-30) REVERT: x 240 ARG cc_start: 0.8244 (mmm160) cc_final: 0.7736 (tpt170) REVERT: h 5 GLU cc_start: 0.7478 (tt0) cc_final: 0.6893 (tm-30) REVERT: h 53 ASP cc_start: 0.8242 (t70) cc_final: 0.7351 (t0) REVERT: h 54 HIS cc_start: 0.8221 (m170) cc_final: 0.7834 (m-70) REVERT: h 77 GLU cc_start: 0.6988 (mt-10) cc_final: 0.6383 (mm-30) REVERT: h 115 PHE cc_start: 0.7322 (p90) cc_final: 0.7111 (p90) REVERT: h 123 ASN cc_start: 0.8321 (p0) cc_final: 0.7968 (p0) REVERT: h 151 LEU cc_start: 0.8115 (mt) cc_final: 0.7674 (tp) REVERT: h 155 LEU cc_start: 0.8821 (mt) cc_final: 0.8481 (mm) REVERT: h 166 LYS cc_start: 0.8335 (tttp) cc_final: 0.7989 (ttpp) REVERT: h 191 GLN cc_start: 0.8070 (tp40) cc_final: 0.7607 (tp40) REVERT: h 206 MET cc_start: 0.8233 (mmp) cc_final: 0.7491 (tpp) REVERT: h 221 LYS cc_start: 0.8306 (mttt) cc_final: 0.8053 (mttp) REVERT: h 239 MET cc_start: 0.8047 (ttm) cc_final: 0.7772 (mmp) REVERT: h 244 GLU cc_start: 0.7634 (tp30) cc_final: 0.7401 (tp30) REVERT: h 264 GLU cc_start: 0.8200 (mp0) cc_final: 0.7983 (mp0) REVERT: h 277 GLN cc_start: 0.8543 (tp-100) cc_final: 0.8061 (mm110) REVERT: h 285 GLN cc_start: 0.7960 (pm20) cc_final: 0.7657 (pm20) REVERT: I 23 LYS cc_start: 0.7279 (ttmm) cc_final: 0.7008 (ttpt) REVERT: I 45 GLN cc_start: 0.8817 (mp10) cc_final: 0.8602 (mp10) REVERT: I 50 GLN cc_start: 0.8657 (pt0) cc_final: 0.8398 (pt0) REVERT: I 53 ASP cc_start: 0.7054 (p0) cc_final: 0.6824 (p0) REVERT: I 68 MET cc_start: 0.8848 (mtm) cc_final: 0.8565 (mtm) REVERT: I 77 GLU cc_start: 0.6896 (tm-30) cc_final: 0.6447 (tm-30) REVERT: I 80 GLN cc_start: 0.7044 (pt0) cc_final: 0.6231 (pp30) REVERT: I 104 LYS cc_start: 0.8590 (ttmt) cc_final: 0.7909 (tptp) REVERT: I 114 LEU cc_start: 0.7562 (mp) cc_final: 0.7267 (mt) REVERT: I 141 PRO cc_start: 0.8929 (Cg_exo) cc_final: 0.8651 (Cg_endo) REVERT: I 144 LEU cc_start: 0.8762 (mt) cc_final: 0.8523 (mt) REVERT: I 147 ASN cc_start: 0.8453 (t0) cc_final: 0.7905 (t0) REVERT: I 156 PHE cc_start: 0.8230 (m-80) cc_final: 0.7751 (m-80) REVERT: I 171 GLN cc_start: 0.7974 (tm-30) cc_final: 0.7694 (tm-30) REVERT: I 222 LEU cc_start: 0.8979 (tp) cc_final: 0.8609 (tt) REVERT: I 225 GLU cc_start: 0.8564 (mm-30) cc_final: 0.8124 (mp0) REVERT: I 229 MET cc_start: 0.8328 (mmt) cc_final: 0.8103 (mmt) REVERT: I 232 VAL cc_start: 0.8926 (t) cc_final: 0.8658 (m) REVERT: I 267 ARG cc_start: 0.7876 (mtt180) cc_final: 0.7285 (mtm-85) REVERT: I 284 GLU cc_start: 0.7553 (mm-30) cc_final: 0.7114 (mm-30) REVERT: I 299 SER cc_start: 0.8846 (t) cc_final: 0.8624 (m) REVERT: P 2235 MET cc_start: 0.8786 (ppp) cc_final: 0.8336 (tmm) REVERT: n 15 LYS cc_start: 0.7876 (mtmm) cc_final: 0.7408 (pttt) REVERT: n 45 GLN cc_start: 0.7933 (mt0) cc_final: 0.7712 (tp40) REVERT: n 58 TYR cc_start: 0.8559 (t80) cc_final: 0.8245 (t80) REVERT: n 75 ARG cc_start: 0.8561 (ttm170) cc_final: 0.8335 (ttp-110) REVERT: n 104 LYS cc_start: 0.7970 (mtpp) cc_final: 0.7309 (mtpp) REVERT: n 140 MET cc_start: 0.8447 (tpt) cc_final: 0.8087 (tpt) REVERT: n 145 GLU cc_start: 0.7588 (mm-30) cc_final: 0.7145 (mm-30) REVERT: n 156 PHE cc_start: 0.8500 (t80) cc_final: 0.8288 (t80) REVERT: n 190 ASP cc_start: 0.8086 (p0) cc_final: 0.7865 (p0) REVERT: n 196 ASP cc_start: 0.8052 (t0) cc_final: 0.7792 (t0) REVERT: n 221 LYS cc_start: 0.7148 (mtmt) cc_final: 0.6789 (mtmm) REVERT: n 258 HIS cc_start: 0.7629 (p90) cc_final: 0.7257 (p90) REVERT: n 274 MET cc_start: 0.8549 (mmp) cc_final: 0.8252 (mmm) REVERT: n 279 ASP cc_start: 0.7977 (t70) cc_final: 0.7668 (t0) REVERT: n 298 LYS cc_start: 0.8674 (mmmt) cc_final: 0.8035 (tppt) REVERT: o 8 ILE cc_start: 0.8314 (mt) cc_final: 0.8063 (mm) REVERT: o 13 ASP cc_start: 0.8296 (m-30) cc_final: 0.7330 (t0) REVERT: o 15 LYS cc_start: 0.8416 (ptpp) cc_final: 0.7697 (tttt) REVERT: o 42 LYS cc_start: 0.8577 (mtpp) cc_final: 0.6251 (mmtm) REVERT: o 51 PHE cc_start: 0.8558 (m-10) cc_final: 0.8170 (m-10) REVERT: o 56 ARG cc_start: 0.6835 (mmt90) cc_final: 0.6152 (mmp80) REVERT: o 68 MET cc_start: 0.8703 (mmm) cc_final: 0.8471 (mmm) REVERT: o 74 ARG cc_start: 0.8308 (tpt170) cc_final: 0.7571 (tpp80) REVERT: o 84 HIS cc_start: 0.8415 (t70) cc_final: 0.7663 (t70) REVERT: o 153 MET cc_start: 0.8271 (mtp) cc_final: 0.8065 (mtp) REVERT: o 238 LEU cc_start: 0.8273 (mt) cc_final: 0.8008 (mt) REVERT: g 172 TYR cc_start: 0.9049 (t80) cc_final: 0.8414 (t80) REVERT: g 196 PRO cc_start: 0.5635 (Cg_endo) cc_final: 0.5230 (Cg_exo) REVERT: g 213 GLN cc_start: 0.8144 (tp40) cc_final: 0.7931 (tp40) REVERT: g 216 VAL cc_start: 0.8553 (t) cc_final: 0.8352 (t) REVERT: g 232 ASN cc_start: 0.8744 (t0) cc_final: 0.8348 (t0) REVERT: g 237 ARG cc_start: 0.8734 (ttm110) cc_final: 0.8301 (mtm180) REVERT: g 250 LYS cc_start: 0.8569 (ptmt) cc_final: 0.8096 (tttt) REVERT: g 258 ASP cc_start: 0.7897 (t70) cc_final: 0.7656 (t0) REVERT: g 282 GLU cc_start: 0.7366 (tm-30) cc_final: 0.6479 (tm-30) REVERT: m 27 LYS cc_start: 0.8272 (mmtt) cc_final: 0.7942 (tppt) REVERT: m 50 PHE cc_start: 0.7757 (m-80) cc_final: 0.7504 (m-10) REVERT: m 54 GLU cc_start: 0.7418 (tm-30) cc_final: 0.6907 (tm-30) REVERT: m 67 LEU cc_start: 0.8777 (tt) cc_final: 0.8434 (tt) REVERT: m 71 GLU cc_start: 0.7761 (mm-30) cc_final: 0.6610 (mm-30) REVERT: m 106 TYR cc_start: 0.8427 (m-80) cc_final: 0.7942 (m-80) REVERT: m 115 LEU cc_start: 0.8358 (tp) cc_final: 0.8004 (tp) REVERT: m 129 LEU cc_start: 0.9148 (mp) cc_final: 0.8936 (mp) REVERT: m 156 ASN cc_start: 0.8315 (t0) cc_final: 0.7949 (t0) REVERT: m 161 GLU cc_start: 0.8140 (tp30) cc_final: 0.7362 (tm-30) REVERT: m 169 LYS cc_start: 0.8797 (tptt) cc_final: 0.8491 (ttmt) REVERT: m 176 GLU cc_start: 0.8129 (pm20) cc_final: 0.7891 (pm20) REVERT: m 192 ASP cc_start: 0.7730 (t0) cc_final: 0.7409 (t0) REVERT: m 197 GLU cc_start: 0.7076 (pp20) cc_final: 0.6705 (pp20) REVERT: m 220 ARG cc_start: 0.7447 (mtt90) cc_final: 0.7238 (mtt90) REVERT: m 226 GLU cc_start: 0.8943 (mm-30) cc_final: 0.8465 (mm-30) REVERT: m 228 CYS cc_start: 0.8568 (m) cc_final: 0.8236 (t) REVERT: m 240 GLN cc_start: 0.8121 (mm-40) cc_final: 0.7861 (mm-40) REVERT: m 264 LEU cc_start: 0.8889 (pp) cc_final: 0.8567 (pp) REVERT: m 267 LYS cc_start: 0.8638 (mttm) cc_final: 0.8154 (mttp) REVERT: m 268 GLU cc_start: 0.8854 (pm20) cc_final: 0.8451 (mm-30) REVERT: M 35 GLU cc_start: 0.8753 (tp30) cc_final: 0.8535 (tp30) REVERT: M 36 GLU cc_start: 0.7916 (mp0) cc_final: 0.7683 (mp0) REVERT: M 70 ASP cc_start: 0.6160 (t0) cc_final: 0.5942 (t0) REVERT: M 71 ASP cc_start: 0.7291 (t70) cc_final: 0.6889 (t70) REVERT: M 121 ARG cc_start: 0.7228 (ttp-110) cc_final: 0.6711 (ttm-80) REVERT: M 138 ASP cc_start: 0.8896 (t0) cc_final: 0.8664 (t0) REVERT: M 140 ARG cc_start: 0.8645 (ptt90) cc_final: 0.8316 (ttp-110) REVERT: M 299 GLU cc_start: 0.7408 (mp0) cc_final: 0.6835 (mp0) REVERT: M 313 ARG cc_start: 0.8060 (ptm160) cc_final: 0.7707 (ptt90) REVERT: M 325 ARG cc_start: 0.8424 (ttp-170) cc_final: 0.7332 (tmm-80) REVERT: M 364 GLU cc_start: 0.6283 (mp0) cc_final: 0.6075 (mp0) REVERT: M 398 MET cc_start: 0.7452 (tpp) cc_final: 0.7231 (ttt) REVERT: M 409 HIS cc_start: 0.8360 (t-90) cc_final: 0.7945 (t-90) REVERT: M 441 GLN cc_start: 0.8100 (tm-30) cc_final: 0.7758 (tm-30) REVERT: M 442 ARG cc_start: 0.8584 (ttp-170) cc_final: 0.8263 (ttp-110) REVERT: M 474 TYR cc_start: 0.8388 (m-80) cc_final: 0.7969 (m-80) REVERT: M 479 ARG cc_start: 0.8441 (ttm170) cc_final: 0.7801 (ttp80) REVERT: M 486 ASP cc_start: 0.7686 (m-30) cc_final: 0.7477 (m-30) REVERT: M 490 GLU cc_start: 0.8719 (mm-30) cc_final: 0.8184 (mm-30) REVERT: M 513 ARG cc_start: 0.7896 (ttt-90) cc_final: 0.7341 (tpp80) REVERT: N 30 VAL cc_start: 0.8555 (p) cc_final: 0.7289 (t) REVERT: N 32 ARG cc_start: 0.6381 (tmm160) cc_final: 0.6043 (tmm160) REVERT: N 33 ARG cc_start: 0.8068 (ptt180) cc_final: 0.7611 (ptp90) REVERT: N 36 GLU cc_start: 0.8629 (mm-30) cc_final: 0.8217 (mm-30) REVERT: N 54 ASP cc_start: 0.8502 (t0) cc_final: 0.8201 (t0) REVERT: N 62 ARG cc_start: 0.8877 (ttm170) cc_final: 0.7961 (ttp80) REVERT: O 9 ARG cc_start: 0.8557 (ttm-80) cc_final: 0.8264 (ttm110) REVERT: O 22 ASN cc_start: 0.8414 (m110) cc_final: 0.7974 (m-40) REVERT: 1 1 MET cc_start: 0.6863 (ttt) cc_final: 0.5619 (tmm) REVERT: 1 3 LEU cc_start: 0.8114 (mm) cc_final: 0.7788 (mm) REVERT: 1 30 ASP cc_start: 0.7924 (t0) cc_final: 0.7291 (t70) REVERT: 1 62 TYR cc_start: 0.8089 (t80) cc_final: 0.7861 (t80) REVERT: 1 82 VAL cc_start: 0.8406 (p) cc_final: 0.8046 (p) REVERT: 1 99 ARG cc_start: 0.8162 (tpt90) cc_final: 0.7952 (mmm-85) REVERT: 1 103 ARG cc_start: 0.7701 (ttp-170) cc_final: 0.7454 (tpt90) REVERT: 1 127 ARG cc_start: 0.7115 (ttp-170) cc_final: 0.6776 (tpp-160) REVERT: 1 160 LYS cc_start: 0.8054 (mttp) cc_final: 0.7272 (pttm) REVERT: 1 161 ASP cc_start: 0.8279 (m-30) cc_final: 0.7760 (t0) REVERT: 1 169 GLU cc_start: 0.8316 (tm-30) cc_final: 0.7837 (mt-10) REVERT: 1 175 ARG cc_start: 0.8808 (mtp-110) cc_final: 0.8492 (mmm-85) REVERT: 1 177 ASN cc_start: 0.7599 (t0) cc_final: 0.7351 (t0) REVERT: 1 202 LYS cc_start: 0.7650 (mttt) cc_final: 0.7401 (mttp) REVERT: 1 221 GLU cc_start: 0.8263 (mm-30) cc_final: 0.7980 (mm-30) REVERT: 1 233 LYS cc_start: 0.8452 (tttp) cc_final: 0.8123 (ttpp) REVERT: 1 240 ARG cc_start: 0.8036 (tpt90) cc_final: 0.7320 (tpt90) REVERT: 1 252 ASN cc_start: 0.8811 (t0) cc_final: 0.8541 (t0) REVERT: Q 37 HIS cc_start: 0.8613 (t70) cc_final: 0.7975 (t-170) REVERT: R 60 PHE cc_start: 0.8840 (m-80) cc_final: 0.8242 (m-80) REVERT: R 70 VAL cc_start: 0.8402 (p) cc_final: 0.7914 (p) REVERT: S 26 LEU cc_start: 0.7967 (tt) cc_final: 0.7700 (tt) REVERT: S 60 PHE cc_start: 0.8658 (m-80) cc_final: 0.8187 (m-80) REVERT: S 61 LYS cc_start: 0.8349 (mttt) cc_final: 0.7796 (mtmm) REVERT: S 67 MET cc_start: 0.9439 (mmp) cc_final: 0.9126 (mmm) REVERT: i 56 ASP cc_start: 0.8480 (t0) cc_final: 0.8037 (t0) REVERT: i 57 LYS cc_start: 0.7894 (mtmt) cc_final: 0.7583 (pttp) REVERT: j 26 LEU cc_start: 0.6858 (mp) cc_final: 0.6524 (mt) REVERT: j 57 LYS cc_start: 0.8429 (mttp) cc_final: 0.8036 (mttp) REVERT: a 91 MET cc_start: 0.7697 (mtp) cc_final: 0.7268 (ttp) REVERT: a 93 PHE cc_start: 0.8461 (m-10) cc_final: 0.8097 (m-10) REVERT: a 155 GLU cc_start: 0.4839 (mm-30) cc_final: 0.4386 (tp30) REVERT: a 186 LYS cc_start: 0.7546 (tppt) cc_final: 0.6904 (ttmt) REVERT: a 193 VAL cc_start: 0.8424 (t) cc_final: 0.8202 (p) REVERT: a 223 MET cc_start: 0.9056 (tmm) cc_final: 0.8538 (tmm) REVERT: a 230 LEU cc_start: 0.8223 (tp) cc_final: 0.6890 (tp) REVERT: a 321 ILE cc_start: 0.8907 (mm) cc_final: 0.8693 (mt) REVERT: a 373 ARG cc_start: 0.8509 (ttp80) cc_final: 0.7715 (tpp80) REVERT: a 382 LYS cc_start: 0.8767 (mtpt) cc_final: 0.8272 (mtpp) REVERT: a 390 ASP cc_start: 0.8322 (p0) cc_final: 0.7379 (p0) REVERT: a 421 ARG cc_start: 0.5748 (ptt90) cc_final: 0.3462 (mmm160) REVERT: a 478 LEU cc_start: 0.8063 (pt) cc_final: 0.7580 (pt) REVERT: a 480 GLU cc_start: 0.7238 (mp0) cc_final: 0.6742 (mp0) REVERT: a 583 ARG cc_start: 0.7582 (ttm-80) cc_final: 0.6336 (ttt-90) REVERT: a 628 ARG cc_start: 0.7322 (ttp80) cc_final: 0.7063 (mtp-110) REVERT: a 697 GLN cc_start: 0.7852 (pt0) cc_final: 0.7413 (mp10) REVERT: a 708 ASN cc_start: 0.9324 (t0) cc_final: 0.8869 (t0) REVERT: a 753 ASP cc_start: 0.6985 (t0) cc_final: 0.6469 (t0) REVERT: a 771 TYR cc_start: 0.8324 (t80) cc_final: 0.7966 (t80) REVERT: a 772 ARG cc_start: 0.8433 (mmt-90) cc_final: 0.8187 (mmt-90) REVERT: a 795 ASN cc_start: 0.7762 (m110) cc_final: 0.7509 (m110) REVERT: a 805 LYS cc_start: 0.8402 (tttt) cc_final: 0.7979 (pttt) REVERT: a 851 GLN cc_start: 0.8628 (tp-100) cc_final: 0.8366 (tp-100) REVERT: a 853 VAL cc_start: 0.9378 (m) cc_final: 0.9063 (p) REVERT: a 923 VAL cc_start: 0.8182 (m) cc_final: 0.7926 (m) REVERT: a 935 LEU cc_start: 0.8569 (OUTLIER) cc_final: 0.8342 (pp) REVERT: a 948 ILE cc_start: 0.8878 (mt) cc_final: 0.8554 (mt) REVERT: a 955 ASP cc_start: 0.8550 (t0) cc_final: 0.7630 (t0) REVERT: a 987 LEU cc_start: 0.9305 (mt) cc_final: 0.8941 (mt) REVERT: a 1008 LEU cc_start: 0.8540 (mm) cc_final: 0.8169 (mm) REVERT: a 1024 THR cc_start: 0.8780 (m) cc_final: 0.8520 (m) REVERT: a 1025 LYS cc_start: 0.8821 (mttt) cc_final: 0.8352 (ttmm) REVERT: a 1088 LEU cc_start: 0.8917 (mm) cc_final: 0.8535 (mm) REVERT: a 1105 ASP cc_start: 0.7911 (p0) cc_final: 0.7510 (p0) REVERT: a 1156 MET cc_start: 0.8585 (ttt) cc_final: 0.8291 (ttm) REVERT: a 1175 ILE cc_start: 0.9441 (mm) cc_final: 0.9212 (mm) REVERT: a 1176 LEU cc_start: 0.8429 (mp) cc_final: 0.7952 (mp) REVERT: a 1238 CYS cc_start: 0.6796 (m) cc_final: 0.6401 (m) REVERT: a 1245 ASN cc_start: 0.8593 (t0) cc_final: 0.7525 (t0) REVERT: a 1247 ARG cc_start: 0.8628 (tmm-80) cc_final: 0.8397 (ttp-110) REVERT: a 1280 LYS cc_start: 0.7478 (mttt) cc_final: 0.7160 (mtmt) REVERT: a 1283 ASP cc_start: 0.8068 (m-30) cc_final: 0.7748 (m-30) REVERT: a 1348 GLU cc_start: 0.8274 (mt-10) cc_final: 0.7938 (mt-10) REVERT: A 45 ARG cc_start: 0.4581 (mmp-170) cc_final: 0.4005 (mpt180) REVERT: A 85 LYS cc_start: 0.2416 (tptt) cc_final: 0.2085 (mmtm) REVERT: A 88 THR cc_start: 0.8389 (t) cc_final: 0.7921 (m) REVERT: A 96 GLN cc_start: 0.8244 (mm-40) cc_final: 0.7949 (mm-40) REVERT: A 115 MET cc_start: 0.8528 (pmm) cc_final: 0.8299 (pmm) REVERT: A 157 MET cc_start: 0.8123 (ttp) cc_final: 0.7194 (mtt) REVERT: A 166 ASN cc_start: 0.8566 (m-40) cc_final: 0.7423 (t0) REVERT: A 181 GLN cc_start: 0.8797 (mm110) cc_final: 0.8498 (mm-40) REVERT: A 217 GLN cc_start: 0.8593 (mp10) cc_final: 0.8277 (mp10) REVERT: A 251 THR cc_start: 0.8881 (m) cc_final: 0.8659 (p) REVERT: A 307 LEU cc_start: 0.8193 (tp) cc_final: 0.7695 (tt) REVERT: A 382 LYS cc_start: 0.8416 (ttpp) cc_final: 0.7944 (tppt) REVERT: A 386 GLU cc_start: 0.8126 (mm-30) cc_final: 0.7703 (mm-30) REVERT: A 438 GLN cc_start: 0.7882 (mm-40) cc_final: 0.7615 (mt0) REVERT: A 451 HIS cc_start: 0.8145 (t70) cc_final: 0.7706 (t-90) REVERT: A 526 ASN cc_start: 0.9078 (t0) cc_final: 0.8805 (t0) REVERT: A 553 THR cc_start: 0.8586 (t) cc_final: 0.8287 (t) REVERT: A 558 ILE cc_start: 0.8079 (tt) cc_final: 0.7742 (tt) REVERT: A 572 GLU cc_start: 0.6018 (tm-30) cc_final: 0.5471 (tm-30) REVERT: A 609 LEU cc_start: 0.8082 (pt) cc_final: 0.7691 (tt) REVERT: A 614 ASP cc_start: 0.8125 (t0) cc_final: 0.7769 (t0) REVERT: A 649 HIS cc_start: 0.6958 (p-80) cc_final: 0.6505 (p-80) REVERT: A 650 SER cc_start: 0.9086 (p) cc_final: 0.8860 (p) REVERT: A 763 ASP cc_start: 0.7740 (p0) cc_final: 0.6598 (m-30) REVERT: A 777 GLU cc_start: 0.7797 (pt0) cc_final: 0.7594 (pt0) REVERT: A 809 VAL cc_start: 0.8794 (m) cc_final: 0.8568 (p) REVERT: A 850 ARG cc_start: 0.8726 (mtt180) cc_final: 0.8346 (mtt90) REVERT: A 851 GLN cc_start: 0.8337 (mp-120) cc_final: 0.8115 (mp10) REVERT: A 859 GLU cc_start: 0.8349 (tm-30) cc_final: 0.8003 (tt0) REVERT: A 878 GLU cc_start: 0.8195 (tp30) cc_final: 0.7962 (tp30) REVERT: A 879 LEU cc_start: 0.8377 (tp) cc_final: 0.8068 (tp) REVERT: A 1008 LEU cc_start: 0.7089 (mt) cc_final: 0.6733 (mt) REVERT: A 1023 GLN cc_start: 0.8226 (mt0) cc_final: 0.7940 (mt0) REVERT: A 1054 CYS cc_start: 0.8538 (p) cc_final: 0.7962 (t) REVERT: A 1091 THR cc_start: 0.9217 (p) cc_final: 0.8255 (p) REVERT: A 1101 ARG cc_start: 0.7729 (ttp80) cc_final: 0.6824 (ttm-80) REVERT: A 1115 ARG cc_start: 0.7796 (mtp180) cc_final: 0.7565 (mtp85) REVERT: A 1214 ILE cc_start: 0.7091 (tt) cc_final: 0.6813 (tt) REVERT: A 1265 TYR cc_start: 0.7476 (m-80) cc_final: 0.7255 (m-10) REVERT: A 1276 LYS cc_start: 0.8947 (ptpt) cc_final: 0.8693 (pttp) REVERT: A 1308 GLU cc_start: 0.8474 (tp30) cc_final: 0.7724 (tp30) REVERT: A 1317 LEU cc_start: 0.7678 (mp) cc_final: 0.7318 (mt) REVERT: A 1355 VAL cc_start: 0.8943 (t) cc_final: 0.8665 (p) REVERT: B 18 ASP cc_start: 0.8000 (t0) cc_final: 0.7756 (t0) REVERT: B 54 PHE cc_start: 0.7152 (m-10) cc_final: 0.6311 (m-80) REVERT: B 56 THR cc_start: 0.7967 (p) cc_final: 0.7766 (p) REVERT: B 76 HIS cc_start: 0.7543 (t70) cc_final: 0.6467 (t70) REVERT: B 111 GLN cc_start: 0.6998 (pp30) cc_final: 0.6599 (pm20) REVERT: B 136 LEU cc_start: 0.9363 (mt) cc_final: 0.8982 (tt) REVERT: B 157 MET cc_start: 0.7810 (ttm) cc_final: 0.7329 (tpt) REVERT: B 186 LYS cc_start: 0.8332 (mtpt) cc_final: 0.7897 (ttpp) REVERT: B 214 ASN cc_start: 0.8733 (m-40) cc_final: 0.8122 (m110) REVERT: B 217 GLN cc_start: 0.8102 (tp40) cc_final: 0.7689 (mt0) REVERT: B 248 GLU cc_start: 0.8790 (mm-30) cc_final: 0.8365 (mm-30) REVERT: B 252 ASP cc_start: 0.7762 (p0) cc_final: 0.7495 (p0) REVERT: B 280 MET cc_start: 0.7576 (tpp) cc_final: 0.7001 (mmm) REVERT: B 357 MET cc_start: 0.8021 (mtt) cc_final: 0.7788 (mtt) REVERT: B 369 MET cc_start: 0.8880 (mmt) cc_final: 0.8396 (mmt) REVERT: B 383 ASP cc_start: 0.7945 (t0) cc_final: 0.7643 (t0) REVERT: B 386 GLU cc_start: 0.7636 (mp0) cc_final: 0.6885 (mp0) REVERT: B 405 ARG cc_start: 0.8386 (mtt180) cc_final: 0.6801 (mmm160) REVERT: B 418 ASP cc_start: 0.8040 (p0) cc_final: 0.7814 (p0) REVERT: B 441 ASP cc_start: 0.8512 (t0) cc_final: 0.8118 (t0) REVERT: B 467 ARG cc_start: 0.8532 (tpp-160) cc_final: 0.8170 (ttt-90) REVERT: B 503 ARG cc_start: 0.8268 (ttp80) cc_final: 0.7932 (ttp80) REVERT: B 507 ARG cc_start: 0.8460 (mtp85) cc_final: 0.8247 (mtp180) REVERT: B 512 MET cc_start: 0.7835 (ttm) cc_final: 0.7239 (mtp) REVERT: B 515 ASP cc_start: 0.7288 (p0) cc_final: 0.6279 (p0) REVERT: B 537 PHE cc_start: 0.8027 (m-80) cc_final: 0.7819 (m-80) REVERT: B 577 GLU cc_start: 0.8831 (tm-30) cc_final: 0.8498 (tm-30) REVERT: B 659 GLU cc_start: 0.8827 (tp30) cc_final: 0.8447 (mt-10) REVERT: B 682 ARG cc_start: 0.8172 (mmm-85) cc_final: 0.7779 (tpp80) REVERT: B 737 GLN cc_start: 0.8229 (mm-40) cc_final: 0.8024 (mm-40) REVERT: B 753 ASP cc_start: 0.8428 (t0) cc_final: 0.7685 (t0) REVERT: B 760 MET cc_start: 0.7807 (ttp) cc_final: 0.7470 (ttp) REVERT: B 764 GLU cc_start: 0.8651 (tp30) cc_final: 0.8443 (tp30) REVERT: B 786 LEU cc_start: 0.8463 (mt) cc_final: 0.8140 (mt) REVERT: B 814 ARG cc_start: 0.8470 (mmm160) cc_final: 0.7916 (mtp85) REVERT: B 851 GLN cc_start: 0.8352 (tt0) cc_final: 0.7873 (tm-30) REVERT: B 883 VAL cc_start: 0.9481 (t) cc_final: 0.9139 (m) REVERT: B 895 VAL cc_start: 0.8977 (t) cc_final: 0.8597 (m) REVERT: B 955 ASP cc_start: 0.8187 (t0) cc_final: 0.7717 (t0) REVERT: B 963 PHE cc_start: 0.8662 (m-80) cc_final: 0.8323 (m-80) REVERT: B 986 TRP cc_start: 0.8928 (m100) cc_final: 0.8678 (m-10) REVERT: B 1011 MET cc_start: 0.9242 (mtp) cc_final: 0.8865 (mtp) REVERT: B 1015 ILE cc_start: 0.8702 (pt) cc_final: 0.8180 (mt) REVERT: B 1023 GLN cc_start: 0.7093 (mt0) cc_final: 0.6222 (mp10) REVERT: B 1043 GLU cc_start: 0.8302 (mt-10) cc_final: 0.7876 (mt-10) REVERT: B 1080 ASN cc_start: 0.8374 (t0) cc_final: 0.8048 (t0) REVERT: B 1112 ASP cc_start: 0.8921 (p0) cc_final: 0.8479 (p0) REVERT: B 1122 TYR cc_start: 0.8032 (m-80) cc_final: 0.7558 (m-80) REVERT: B 1150 MET cc_start: 0.8495 (tmm) cc_final: 0.8067 (tmm) REVERT: B 1158 GLU cc_start: 0.8058 (tp30) cc_final: 0.7666 (tp30) REVERT: B 1176 LEU cc_start: 0.7523 (tt) cc_final: 0.7250 (tt) REVERT: B 1181 MET cc_start: 0.7758 (ttt) cc_final: 0.7395 (ttt) REVERT: B 1203 ASP cc_start: 0.8650 (t70) cc_final: 0.8265 (t70) REVERT: B 1208 GLU cc_start: 0.8516 (pp20) cc_final: 0.8275 (pp20) REVERT: B 1251 ARG cc_start: 0.8209 (mtt90) cc_final: 0.7904 (mmt90) REVERT: B 1268 THR cc_start: 0.7159 (t) cc_final: 0.6385 (t) REVERT: B 1296 ASP cc_start: 0.8291 (p0) cc_final: 0.8090 (p0) REVERT: B 1324 ILE cc_start: 0.9176 (tp) cc_final: 0.8967 (tt) REVERT: B 1334 GLU cc_start: 0.8554 (mm-30) cc_final: 0.8048 (tp30) REVERT: C 60 ARG cc_start: 0.8780 (ptp-170) cc_final: 0.8058 (mpt180) REVERT: C 62 GLU cc_start: 0.8431 (tp30) cc_final: 0.8156 (tp30) REVERT: C 84 ASN cc_start: 0.9230 (t0) cc_final: 0.8956 (p0) REVERT: C 111 GLN cc_start: 0.8522 (tt0) cc_final: 0.8225 (tt0) REVERT: C 157 MET cc_start: 0.7950 (ttm) cc_final: 0.7693 (ttp) REVERT: C 169 ASP cc_start: 0.9245 (t0) cc_final: 0.8907 (t70) REVERT: C 198 GLU cc_start: 0.7663 (mt-10) cc_final: 0.6745 (mt-10) REVERT: C 204 ARG cc_start: 0.8275 (mtm-85) cc_final: 0.7830 (mtm-85) REVERT: C 216 LEU cc_start: 0.7755 (tt) cc_final: 0.7417 (tp) REVERT: C 235 ASP cc_start: 0.7788 (m-30) cc_final: 0.7158 (t70) REVERT: C 278 ASN cc_start: 0.8013 (p0) cc_final: 0.7241 (t0) REVERT: C 361 ARG cc_start: 0.8118 (mmm-85) cc_final: 0.7478 (mpt-90) REVERT: C 388 ASN cc_start: 0.8048 (OUTLIER) cc_final: 0.6782 (p0) REVERT: C 413 LYS cc_start: 0.8685 (mmtt) cc_final: 0.8091 (mttm) REVERT: C 432 ASN cc_start: 0.8719 (m-40) cc_final: 0.8367 (m110) REVERT: C 456 GLU cc_start: 0.8471 (tt0) cc_final: 0.8249 (tt0) REVERT: C 484 GLN cc_start: 0.7780 (tt0) cc_final: 0.7074 (mm-40) REVERT: C 501 VAL cc_start: 0.9315 (p) cc_final: 0.9105 (p) REVERT: C 533 LEU cc_start: 0.8919 (mt) cc_final: 0.8624 (mp) REVERT: C 577 GLU cc_start: 0.7799 (tp30) cc_final: 0.7369 (tp30) REVERT: C 603 SER cc_start: 0.8609 (m) cc_final: 0.8328 (m) REVERT: C 608 GLU cc_start: 0.8282 (mt-10) cc_final: 0.7845 (mt-10) REVERT: C 618 HIS cc_start: 0.6767 (m-70) cc_final: 0.6186 (m-70) REVERT: C 704 SER cc_start: 0.9550 (m) cc_final: 0.9233 (p) REVERT: C 708 ASN cc_start: 0.8503 (t0) cc_final: 0.8148 (t0) REVERT: C 710 LEU cc_start: 0.8196 (mt) cc_final: 0.7984 (mt) REVERT: C 719 PHE cc_start: 0.9312 (m-80) cc_final: 0.8875 (m-10) REVERT: C 735 ASP cc_start: 0.6923 (p0) cc_final: 0.6596 (p0) REVERT: C 739 LEU cc_start: 0.8153 (mt) cc_final: 0.7853 (mt) REVERT: C 745 GLU cc_start: 0.8648 (mp0) cc_final: 0.8315 (mp0) REVERT: C 766 LEU cc_start: 0.9058 (tp) cc_final: 0.8786 (tp) REVERT: C 795 ASN cc_start: 0.8300 (t0) cc_final: 0.8032 (t0) REVERT: C 813 TYR cc_start: 0.8002 (t80) cc_final: 0.7642 (t80) REVERT: C 881 LEU cc_start: 0.9456 (mm) cc_final: 0.9051 (mt) REVERT: C 888 GLU cc_start: 0.7839 (mm-30) cc_final: 0.7583 (mm-30) REVERT: C 913 ARG cc_start: 0.8316 (ttm110) cc_final: 0.8017 (ttm-80) REVERT: C 928 LYS cc_start: 0.8375 (mmtp) cc_final: 0.8078 (mmtt) REVERT: C 952 LEU cc_start: 0.9326 (tp) cc_final: 0.9126 (tp) REVERT: C 970 ASP cc_start: 0.7557 (m-30) cc_final: 0.7185 (m-30) REVERT: C 1027 HIS cc_start: 0.8724 (m90) cc_final: 0.8356 (m90) REVERT: C 1028 ILE cc_start: 0.9219 (mm) cc_final: 0.8951 (mm) REVERT: C 1058 ILE cc_start: 0.8397 (pt) cc_final: 0.8139 (pt) REVERT: C 1067 GLU cc_start: 0.7883 (tp30) cc_final: 0.7558 (tt0) REVERT: C 1106 MET cc_start: 0.8821 (mtt) cc_final: 0.8492 (mmm) REVERT: C 1181 MET cc_start: 0.7461 (mmm) cc_final: 0.7199 (mmm) REVERT: C 1203 ASP cc_start: 0.7917 (t70) cc_final: 0.7568 (p0) REVERT: C 1212 LYS cc_start: 0.8165 (ttmm) cc_final: 0.7748 (ttmt) REVERT: C 1262 CYS cc_start: 0.9161 (m) cc_final: 0.8714 (m) REVERT: C 1277 THR cc_start: 0.6806 (p) cc_final: 0.6300 (p) REVERT: C 1294 ARG cc_start: 0.8776 (ttt180) cc_final: 0.8213 (ttt180) REVERT: C 1310 LEU cc_start: 0.8614 (mm) cc_final: 0.7975 (mt) REVERT: C 1312 GLU cc_start: 0.7323 (mp0) cc_final: 0.6303 (mp0) REVERT: C 1334 GLU cc_start: 0.6544 (tm-30) cc_final: 0.6030 (tm-30) REVERT: C 1362 LEU cc_start: 0.8948 (pp) cc_final: 0.8203 (tt) REVERT: D 78 ILE cc_start: 0.7946 (mt) cc_final: 0.7727 (mp) REVERT: D 91 MET cc_start: 0.8790 (mtp) cc_final: 0.8508 (mtp) REVERT: D 130 GLU cc_start: 0.5067 (pt0) cc_final: 0.4666 (pt0) REVERT: D 211 GLN cc_start: 0.8162 (mt0) cc_final: 0.7902 (mt0) REVERT: D 252 ASP cc_start: 0.7951 (t0) cc_final: 0.7746 (t0) REVERT: D 408 THR cc_start: 0.9080 (m) cc_final: 0.8812 (m) REVERT: D 430 LEU cc_start: 0.8476 (mt) cc_final: 0.8119 (mt) REVERT: D 438 GLN cc_start: 0.7616 (tt0) cc_final: 0.7250 (pt0) REVERT: D 510 ASN cc_start: 0.8187 (t0) cc_final: 0.7608 (t0) REVERT: D 514 GLN cc_start: 0.8477 (tp40) cc_final: 0.8086 (mm-40) REVERT: D 537 PHE cc_start: 0.7835 (m-80) cc_final: 0.7560 (m-10) REVERT: D 608 GLU cc_start: 0.7744 (mt-10) cc_final: 0.6934 (mt-10) REVERT: D 643 GLN cc_start: 0.8329 (tt0) cc_final: 0.7986 (mt0) REVERT: D 660 HIS cc_start: 0.7796 (m-70) cc_final: 0.7592 (m90) REVERT: D 722 HIS cc_start: 0.7996 (m-70) cc_final: 0.7275 (m170) REVERT: D 726 ASN cc_start: 0.8577 (p0) cc_final: 0.8286 (p0) REVERT: D 777 GLU cc_start: 0.8503 (tm-30) cc_final: 0.7824 (tm-30) REVERT: D 782 LYS cc_start: 0.8424 (mtpt) cc_final: 0.8193 (mtmm) REVERT: D 785 TYR cc_start: 0.8860 (m-10) cc_final: 0.8539 (m-10) REVERT: D 800 LEU cc_start: 0.9035 (pt) cc_final: 0.8814 (pt) REVERT: D 856 MET cc_start: 0.8788 (ttm) cc_final: 0.8556 (ttp) REVERT: D 911 ILE cc_start: 0.8805 (pt) cc_final: 0.8316 (pt) REVERT: D 941 ARG cc_start: 0.8907 (tpp-160) cc_final: 0.7665 (ttm-80) REVERT: D 1006 MET cc_start: 0.8134 (tpp) cc_final: 0.7627 (mmm) REVERT: D 1011 MET cc_start: 0.8877 (mtp) cc_final: 0.8606 (mtm) REVERT: D 1015 ILE cc_start: 0.8394 (pt) cc_final: 0.8114 (pt) REVERT: D 1069 ARG cc_start: 0.3319 (mmm160) cc_final: 0.2318 (mtp85) REVERT: D 1075 TYR cc_start: 0.7677 (m-80) cc_final: 0.7028 (m-10) REVERT: D 1080 ASN cc_start: 0.7487 (m110) cc_final: 0.6810 (t0) REVERT: D 1101 ARG cc_start: 0.7120 (mtm110) cc_final: 0.6716 (ttt90) REVERT: D 1129 ARG cc_start: 0.8287 (mtp85) cc_final: 0.7829 (mtp-110) REVERT: D 1138 GLU cc_start: 0.8467 (pt0) cc_final: 0.8087 (pt0) REVERT: D 1150 MET cc_start: 0.7300 (tpp) cc_final: 0.6724 (tpp) REVERT: D 1153 PHE cc_start: 0.6896 (t80) cc_final: 0.6518 (t80) REVERT: D 1200 LEU cc_start: 0.9009 (mp) cc_final: 0.7967 (tp) REVERT: D 1216 ASP cc_start: 0.8088 (t70) cc_final: 0.7875 (t0) REVERT: D 1232 TRP cc_start: 0.9167 (m-10) cc_final: 0.8805 (m-10) REVERT: D 1277 THR cc_start: 0.7618 (m) cc_final: 0.7188 (p) REVERT: D 1280 LYS cc_start: 0.8131 (mtpp) cc_final: 0.7171 (mptt) REVERT: D 1308 GLU cc_start: 0.8278 (mm-30) cc_final: 0.8023 (mm-30) REVERT: D 1334 GLU cc_start: 0.8400 (mm-30) cc_final: 0.7749 (tt0) REVERT: D 1358 GLU cc_start: 0.7979 (pm20) cc_final: 0.7776 (pm20) REVERT: Y 33 GLU cc_start: 0.4808 (mp0) cc_final: 0.4153 (tt0) REVERT: Y 91 MET cc_start: 0.8583 (mtp) cc_final: 0.8381 (mtm) REVERT: Y 106 LEU cc_start: 0.7905 (tp) cc_final: 0.7485 (tp) REVERT: Y 157 MET cc_start: 0.7239 (ttm) cc_final: 0.6749 (tmm) REVERT: Y 181 GLN cc_start: 0.8708 (tp40) cc_final: 0.8311 (tt0) REVERT: Y 322 LEU cc_start: 0.7195 (tp) cc_final: 0.6975 (tp) REVERT: Y 413 LYS cc_start: 0.8332 (mttp) cc_final: 0.8074 (mtmt) REVERT: Y 415 LYS cc_start: 0.8808 (ttpp) cc_final: 0.8574 (ttpp) REVERT: Y 418 ASP cc_start: 0.8621 (t0) cc_final: 0.8188 (t0) REVERT: Y 439 LYS cc_start: 0.9455 (ttmt) cc_final: 0.9082 (ttpp) REVERT: Y 466 GLU cc_start: 0.8282 (mm-30) cc_final: 0.7972 (mm-30) REVERT: Y 475 MET cc_start: 0.5347 (mmt) cc_final: 0.4819 (mtt) REVERT: Y 520 ASP cc_start: 0.8402 (t0) cc_final: 0.7858 (t0) REVERT: Y 538 ASP cc_start: 0.7173 (t0) cc_final: 0.6478 (t0) REVERT: Y 543 GLN cc_start: 0.8348 (tm-30) cc_final: 0.8046 (tp-100) REVERT: Y 577 GLU cc_start: 0.8861 (tp30) cc_final: 0.8477 (tp30) REVERT: Y 583 ARG cc_start: 0.8296 (ttm-80) cc_final: 0.8091 (ttp-170) REVERT: Y 644 LEU cc_start: 0.8901 (pp) cc_final: 0.8663 (pp) REVERT: Y 646 VAL cc_start: 0.9449 (m) cc_final: 0.9023 (p) REVERT: Y 661 LEU cc_start: 0.8799 (mt) cc_final: 0.8540 (mt) REVERT: Y 726 ASN cc_start: 0.8431 (p0) cc_final: 0.8035 (p0) REVERT: Y 786 LEU cc_start: 0.7998 (OUTLIER) cc_final: 0.7728 (mt) REVERT: Y 862 GLU cc_start: 0.7117 (tt0) cc_final: 0.6874 (tt0) REVERT: Y 932 GLU cc_start: 0.7534 (tm-30) cc_final: 0.7208 (tm-30) REVERT: Y 962 GLU cc_start: 0.8430 (tp30) cc_final: 0.8057 (tp30) REVERT: Y 965 HIS cc_start: 0.2823 (m-70) cc_final: 0.1353 (p90) REVERT: Y 1011 MET cc_start: 0.8966 (mtp) cc_final: 0.8752 (mtm) REVERT: Y 1025 LYS cc_start: 0.8393 (mttt) cc_final: 0.8153 (mtpt) REVERT: Y 1043 GLU cc_start: 0.8139 (mt-10) cc_final: 0.7825 (mt-10) REVERT: Y 1067 GLU cc_start: 0.5253 (mt-10) cc_final: 0.4767 (pt0) REVERT: Y 1125 ASP cc_start: 0.8650 (m-30) cc_final: 0.8263 (m-30) REVERT: Y 1157 SER cc_start: 0.9470 (p) cc_final: 0.9190 (t) REVERT: Y 1159 ARG cc_start: 0.7864 (mmm-85) cc_final: 0.7364 (mmp80) REVERT: Y 1206 ASP cc_start: 0.7315 (t0) cc_final: 0.7113 (p0) REVERT: Y 1283 ASP cc_start: 0.8335 (m-30) cc_final: 0.8069 (m-30) REVERT: Y 1309 GLN cc_start: 0.8519 (pm20) cc_final: 0.8274 (pt0) REVERT: Y 1333 MET cc_start: 0.8423 (tpp) cc_final: 0.7955 (tpp) REVERT: Y 1338 LYS cc_start: 0.8458 (ttpt) cc_final: 0.7816 (ttmt) REVERT: Y 1354 TYR cc_start: 0.8781 (p90) cc_final: 0.8556 (p90) REVERT: Z 29 GLU cc_start: 0.7728 (mm-30) cc_final: 0.7081 (tp30) REVERT: Z 32 PHE cc_start: 0.9205 (m-80) cc_final: 0.8661 (m-10) REVERT: Z 96 GLN cc_start: 0.8457 (pt0) cc_final: 0.7275 (pm20) REVERT: Z 149 ASP cc_start: 0.7910 (m-30) cc_final: 0.7650 (t70) REVERT: Z 257 ASN cc_start: 0.7238 (t0) cc_final: 0.6460 (t0) REVERT: Z 273 MET cc_start: 0.8779 (ttp) cc_final: 0.8248 (ttp) REVERT: Z 280 MET cc_start: 0.8359 (mmm) cc_final: 0.8118 (mmt) REVERT: Z 284 MET cc_start: 0.8282 (mtp) cc_final: 0.8042 (mtp) REVERT: Z 294 GLU cc_start: 0.7285 (tt0) cc_final: 0.6561 (tp30) REVERT: Z 365 LYS cc_start: 0.7473 (mtpp) cc_final: 0.6934 (tttt) REVERT: Z 369 MET cc_start: 0.7969 (mtp) cc_final: 0.7674 (mtp) REVERT: Z 373 ARG cc_start: 0.7874 (tpt90) cc_final: 0.7606 (tpp-160) REVERT: Z 382 LYS cc_start: 0.8830 (tttt) cc_final: 0.8586 (tttm) REVERT: Z 404 ASP cc_start: 0.7215 (t0) cc_final: 0.6992 (t0) REVERT: Z 415 LYS cc_start: 0.8762 (tmtt) cc_final: 0.8190 (tptt) REVERT: Z 438 GLN cc_start: 0.8438 (tt0) cc_final: 0.8092 (tt0) REVERT: Z 444 ASP cc_start: 0.9127 (m-30) cc_final: 0.8885 (m-30) REVERT: Z 576 TRP cc_start: 0.7583 (m-10) cc_final: 0.7370 (m-10) REVERT: Z 580 GLU cc_start: 0.8046 (tp30) cc_final: 0.7714 (tp30) REVERT: Z 592 GLU cc_start: 0.7967 (pm20) cc_final: 0.6991 (tp30) REVERT: Z 620 ASN cc_start: 0.8767 (t0) cc_final: 0.8065 (t0) REVERT: Z 637 ASN cc_start: 0.8780 (t0) cc_final: 0.8419 (t0) REVERT: Z 736 ARG cc_start: 0.8539 (mpt-90) cc_final: 0.8332 (mtm-85) REVERT: Z 737 GLN cc_start: 0.8380 (mm-40) cc_final: 0.7947 (mm-40) REVERT: Z 739 LEU cc_start: 0.8034 (OUTLIER) cc_final: 0.7753 (pp) REVERT: Z 777 GLU cc_start: 0.8457 (tt0) cc_final: 0.7638 (pt0) REVERT: Z 789 MET cc_start: 0.9279 (tpp) cc_final: 0.9006 (tpp) REVERT: Z 793 THR cc_start: 0.9096 (p) cc_final: 0.8885 (p) REVERT: Z 796 ARG cc_start: 0.8662 (mpt180) cc_final: 0.8337 (mmt-90) REVERT: Z 859 GLU cc_start: 0.7489 (mp0) cc_final: 0.7118 (mp0) REVERT: Z 894 GLU cc_start: 0.7185 (mm-30) cc_final: 0.6941 (mm-30) REVERT: Z 895 VAL cc_start: 0.9000 (t) cc_final: 0.8232 (t) REVERT: Z 1020 LEU cc_start: 0.8216 (tp) cc_final: 0.7775 (tp) REVERT: Z 1043 GLU cc_start: 0.7309 (tm-30) cc_final: 0.7000 (tm-30) REVERT: Z 1046 MET cc_start: 0.8601 (mtm) cc_final: 0.8365 (mtm) REVERT: Z 1106 MET cc_start: 0.8777 (mtm) cc_final: 0.8482 (mtm) REVERT: Z 1112 ASP cc_start: 0.8979 (OUTLIER) cc_final: 0.8389 (p0) REVERT: Z 1129 ARG cc_start: 0.8471 (mtt90) cc_final: 0.7991 (mtp85) REVERT: Z 1206 ASP cc_start: 0.8366 (t0) cc_final: 0.7959 (t0) REVERT: Z 1285 TYR cc_start: 0.8718 (t80) cc_final: 0.8501 (t80) REVERT: Z 1288 ARG cc_start: 0.8043 (ptp90) cc_final: 0.7729 (ptp90) REVERT: Z 1312 GLU cc_start: 0.7639 (mp0) cc_final: 0.7026 (mp0) REVERT: Z 1313 ASN cc_start: 0.7544 (t0) cc_final: 0.7338 (t0) REVERT: Z 1338 LYS cc_start: 0.8574 (mtpt) cc_final: 0.8175 (mtpp) outliers start: 76 outliers final: 22 residues processed: 4114 average time/residue: 0.9876 time to fit residues: 6906.9149 Evaluate side-chains 2958 residues out of total 10859 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 2931 time to evaluate : 8.297 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain n residue 85 VAL Chi-restraints excluded: chain m residue 35 VAL Chi-restraints excluded: chain a residue 589 ASP Chi-restraints excluded: chain a residue 609 LEU Chi-restraints excluded: chain a residue 935 LEU Chi-restraints excluded: chain a residue 937 VAL Chi-restraints excluded: chain a residue 1179 VAL Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 889 HIS Chi-restraints excluded: chain B residue 937 VAL Chi-restraints excluded: chain B residue 1360 ILE Chi-restraints excluded: chain C residue 388 ASN Chi-restraints excluded: chain C residue 754 VAL Chi-restraints excluded: chain C residue 761 ASP Chi-restraints excluded: chain C residue 870 THR Chi-restraints excluded: chain C residue 1015 ILE Chi-restraints excluded: chain C residue 1035 THR Chi-restraints excluded: chain C residue 1297 THR Chi-restraints excluded: chain D residue 1303 CYS Chi-restraints excluded: chain Y residue 655 THR Chi-restraints excluded: chain Y residue 786 LEU Chi-restraints excluded: chain Z residue 739 LEU Chi-restraints excluded: chain Z residue 864 VAL Chi-restraints excluded: chain Z residue 870 THR Chi-restraints excluded: chain Z residue 1077 VAL Chi-restraints excluded: chain Z residue 1112 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1228 random chunks: chunk 1036 optimal weight: 40.0000 chunk 930 optimal weight: 20.0000 chunk 516 optimal weight: 20.0000 chunk 317 optimal weight: 8.9990 chunk 627 optimal weight: 1.9990 chunk 497 optimal weight: 6.9990 chunk 962 optimal weight: 1.9990 chunk 372 optimal weight: 4.9990 chunk 585 optimal weight: 2.9990 chunk 716 optimal weight: 0.3980 chunk 1115 optimal weight: 3.9990 overall best weight: 2.2788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: x 54 ASN x 105 HIS x 198 ASN h 14 HIS ** h 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 209 ASN h 235 GLN I 50 GLN I 79 ASN I 96 ASN ** I 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 257 GLN ** I 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 170 GLN n 171 GLN n 277 GLN ** n 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 14 HIS o 36 GLN ** o 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 148 GLN ** o 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 213 GLN m 40 HIS ** m 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 240 GLN m 249 GLN M 120 GLN M 333 ASN M 441 GLN M 463 ASN M 561 ASN N 70 HIS 1 158 HIS T 55 ASN i 20 HIS a 84 ASN a 231 ASN a 338 HIS ** a 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 534 HIS a 541 HIS ** a 737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 749 HIS a 794 ASN a 795 ASN a 945 ASN a1000 ASN a1027 HIS a1029 HIS a1076 HIS a1166 HIS ** a1245 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a1319 GLN A 3 ASN A 319 HIS A 388 ASN A 510 ASN A 534 HIS A 545 ASN A 676 ASN A 889 HIS ** A 903 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 967 HIS A1023 GLN A1076 HIS A1093 ASN ** A1191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1245 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1363 GLN A1369 ASN B 214 ASN B 346 GLN B 350 HIS B 485 GLN B 510 ASN B 514 GLN B 534 HIS B 560 ASN B 901 HIS B 903 GLN ** B 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 969 HIS ** B1079 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1133 HIS B1229 HIS B1350 HIS B1363 GLN C 432 ASN C 510 ASN ** C 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 543 GLN ** C 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 676 ASN C 726 ASN ** C 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 874 GLN C 903 GLN C 914 GLN C 967 HIS C 985 ASN C1029 HIS C1168 GLN C1184 ASN C1191 ASN ** C1255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 94 HIS D 350 HIS D 371 ASN D 438 GLN ** D 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 526 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 731 GLN ** D 914 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 945 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 969 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1080 ASN ** D1191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1350 HIS ** Y 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 84 ASN Y 208 ASN Y 231 ASN ** Y 326 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 432 ASN Y 534 HIS Y 560 ASN Y 694 ASN Y 695 ASN ** Y 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 914 GLN Y1080 ASN ** Y1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y1166 HIS Y1190 ASN Y1229 HIS Y1300 GLN ** Z 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 545 ASN ** Z 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 795 ASN ** Z 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z1023 GLN Z1027 HIS Z1060 ASN ** Z1082 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z1166 HIS Z1168 GLN ** Z1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z1264 GLN Z1309 GLN Z1313 ASN Total number of N/Q/H flips: 118 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7732 moved from start: 0.2239 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.082 100890 Z= 0.192 Angle : 0.632 12.162 137217 Z= 0.318 Chirality : 0.042 0.244 15838 Planarity : 0.005 0.069 17656 Dihedral : 5.510 70.811 13692 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 11.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.64 % Favored : 95.36 % Rotamer: Outliers : 3.49 % Allowed : 17.75 % Favored : 78.76 % 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: -2.79 (0.07), residues: 12284 helix: -1.34 (0.07), residues: 4613 sheet: -2.15 (0.12), residues: 1582 loop : -2.15 (0.07), residues: 6089 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP M 306 HIS 0.008 0.001 HIS i 37 PHE 0.031 0.001 PHE A 672 TYR 0.025 0.001 TYR A1098 ARG 0.009 0.001 ARG D 185 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3597 residues out of total 10859 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 379 poor density : 3218 time to evaluate : 8.439 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: x 5 PHE cc_start: 0.8793 (m-80) cc_final: 0.8336 (m-80) REVERT: x 12 ASP cc_start: 0.6938 (m-30) cc_final: 0.6716 (m-30) REVERT: x 23 LEU cc_start: 0.8410 (mt) cc_final: 0.8124 (mt) REVERT: x 26 LYS cc_start: 0.7678 (tptm) cc_final: 0.7266 (pttm) REVERT: x 40 LYS cc_start: 0.7767 (ttmt) cc_final: 0.6808 (ttmt) REVERT: x 62 TYR cc_start: 0.8621 (t80) cc_final: 0.8149 (t80) REVERT: x 114 PHE cc_start: 0.7919 (m-80) cc_final: 0.7351 (m-10) REVERT: x 142 GLU cc_start: 0.7381 (pt0) cc_final: 0.7039 (pt0) REVERT: x 160 LYS cc_start: 0.7808 (mttm) cc_final: 0.7587 (mttp) REVERT: x 178 MET cc_start: 0.7573 (mtp) cc_final: 0.7372 (mtp) REVERT: x 230 GLU cc_start: 0.7161 (tm-30) cc_final: 0.6706 (tm-30) REVERT: x 231 ARG cc_start: 0.7852 (mpt180) cc_final: 0.7524 (mpt180) REVERT: x 240 ARG cc_start: 0.8307 (mmm160) cc_final: 0.7773 (tpt170) REVERT: h 5 GLU cc_start: 0.7445 (tt0) cc_final: 0.6837 (tm-30) REVERT: h 53 ASP cc_start: 0.8425 (t70) cc_final: 0.7870 (t0) REVERT: h 54 HIS cc_start: 0.8313 (m170) cc_final: 0.7900 (m-70) REVERT: h 123 ASN cc_start: 0.8403 (p0) cc_final: 0.8107 (p0) REVERT: h 125 LEU cc_start: 0.7650 (tt) cc_final: 0.7169 (tt) REVERT: h 148 GLN cc_start: 0.8584 (tt0) cc_final: 0.8358 (tp40) REVERT: h 151 LEU cc_start: 0.8149 (mt) cc_final: 0.7879 (tp) REVERT: h 155 LEU cc_start: 0.8724 (mt) cc_final: 0.8445 (mm) REVERT: h 166 LYS cc_start: 0.8358 (tttp) cc_final: 0.7986 (ttpp) REVERT: h 206 MET cc_start: 0.8335 (mmp) cc_final: 0.7689 (tpp) REVERT: h 233 LYS cc_start: 0.8188 (mmtt) cc_final: 0.7977 (mmtt) REVERT: h 239 MET cc_start: 0.8314 (ttm) cc_final: 0.7813 (ppp) REVERT: h 264 GLU cc_start: 0.8107 (mp0) cc_final: 0.7896 (mp0) REVERT: h 277 GLN cc_start: 0.8410 (tp-100) cc_final: 0.8084 (mm-40) REVERT: h 298 LYS cc_start: 0.9175 (tppt) cc_final: 0.8556 (tptp) REVERT: I 42 LYS cc_start: 0.8290 (mttt) cc_final: 0.7892 (mtpp) REVERT: I 45 GLN cc_start: 0.8782 (mp10) cc_final: 0.8537 (mp10) REVERT: I 50 GLN cc_start: 0.8660 (pt0) cc_final: 0.8458 (pt0) REVERT: I 68 MET cc_start: 0.8516 (mtm) cc_final: 0.8304 (ttm) REVERT: I 75 ARG cc_start: 0.8303 (mtm-85) cc_final: 0.7989 (mtm-85) REVERT: I 77 GLU cc_start: 0.7263 (tm-30) cc_final: 0.6640 (tm-30) REVERT: I 80 GLN cc_start: 0.6975 (pt0) cc_final: 0.5955 (pp30) REVERT: I 137 ILE cc_start: 0.8743 (mm) cc_final: 0.8524 (mp) REVERT: I 147 ASN cc_start: 0.8427 (t0) cc_final: 0.7801 (t0) REVERT: I 156 PHE cc_start: 0.8097 (m-80) cc_final: 0.7838 (m-80) REVERT: I 171 GLN cc_start: 0.8029 (tm-30) cc_final: 0.7779 (tm-30) REVERT: I 179 ASP cc_start: 0.6664 (t0) cc_final: 0.6444 (t0) REVERT: I 198 LYS cc_start: 0.7484 (tttt) cc_final: 0.7240 (ttmt) REVERT: I 222 LEU cc_start: 0.9065 (tp) cc_final: 0.8696 (tt) REVERT: I 225 GLU cc_start: 0.8634 (mm-30) cc_final: 0.8140 (mp0) REVERT: I 229 MET cc_start: 0.8168 (mmt) cc_final: 0.7899 (mmt) REVERT: I 267 ARG cc_start: 0.7824 (mtt180) cc_final: 0.7217 (mtm-85) REVERT: I 298 LYS cc_start: 0.8352 (ptpp) cc_final: 0.7466 (tppt) REVERT: P 2229 GLN cc_start: 0.8962 (mm110) cc_final: 0.8717 (mm-40) REVERT: P 2235 MET cc_start: 0.8552 (ppp) cc_final: 0.8159 (tmm) REVERT: n 4 MET cc_start: 0.9151 (mmm) cc_final: 0.8565 (mmm) REVERT: n 15 LYS cc_start: 0.7909 (mtmm) cc_final: 0.7438 (pttt) REVERT: n 44 TYR cc_start: 0.8466 (m-80) cc_final: 0.8127 (m-80) REVERT: n 96 ASN cc_start: 0.7108 (t0) cc_final: 0.6894 (t0) REVERT: n 140 MET cc_start: 0.8421 (tpt) cc_final: 0.8015 (tpt) REVERT: n 145 GLU cc_start: 0.7568 (mm-30) cc_final: 0.7115 (mm-30) REVERT: n 196 ASP cc_start: 0.8268 (t0) cc_final: 0.7824 (t0) REVERT: n 216 MET cc_start: 0.8728 (OUTLIER) cc_final: 0.8284 (mmm) REVERT: n 221 LYS cc_start: 0.7227 (mtmt) cc_final: 0.6946 (mtmm) REVERT: n 274 MET cc_start: 0.8786 (mmp) cc_final: 0.8177 (mmm) REVERT: n 279 ASP cc_start: 0.8219 (t70) cc_final: 0.7882 (t0) REVERT: n 297 ASN cc_start: 0.8017 (t0) cc_final: 0.7798 (t0) REVERT: n 298 LYS cc_start: 0.8421 (mmmt) cc_final: 0.7871 (mmmm) REVERT: o 8 ILE cc_start: 0.8349 (mt) cc_final: 0.8043 (mm) REVERT: o 13 ASP cc_start: 0.8380 (m-30) cc_final: 0.7894 (t0) REVERT: o 50 GLN cc_start: 0.8348 (pt0) cc_final: 0.7958 (pt0) REVERT: o 74 ARG cc_start: 0.8126 (tpt170) cc_final: 0.7572 (tpp80) REVERT: o 103 GLU cc_start: 0.8626 (mm-30) cc_final: 0.8401 (mm-30) REVERT: o 114 LEU cc_start: 0.8876 (mm) cc_final: 0.8343 (mm) REVERT: o 197 MET cc_start: 0.8555 (mmm) cc_final: 0.8318 (mmm) REVERT: o 206 MET cc_start: 0.8376 (tpp) cc_final: 0.7958 (tpp) REVERT: g 196 PRO cc_start: 0.6107 (Cg_endo) cc_final: 0.5770 (Cg_exo) REVERT: g 212 TRP cc_start: 0.7908 (t60) cc_final: 0.7619 (t60) REVERT: g 216 VAL cc_start: 0.8670 (t) cc_final: 0.8387 (t) REVERT: g 230 PHE cc_start: 0.8715 (t80) cc_final: 0.8019 (t80) REVERT: g 237 ARG cc_start: 0.8852 (ttm110) cc_final: 0.8214 (mtt90) REVERT: g 258 ASP cc_start: 0.7931 (t70) cc_final: 0.7696 (t0) REVERT: m 27 LYS cc_start: 0.8267 (mmtt) cc_final: 0.8047 (tppt) REVERT: m 54 GLU cc_start: 0.7214 (tm-30) cc_final: 0.6741 (tm-30) REVERT: m 67 LEU cc_start: 0.8888 (tt) cc_final: 0.8579 (tt) REVERT: m 71 GLU cc_start: 0.8075 (mm-30) cc_final: 0.7856 (mm-30) REVERT: m 85 TYR cc_start: 0.8793 (m-80) cc_final: 0.8242 (m-80) REVERT: m 90 ARG cc_start: 0.8520 (tpp-160) cc_final: 0.8205 (mmm-85) REVERT: m 106 TYR cc_start: 0.8521 (m-80) cc_final: 0.8103 (m-80) REVERT: m 115 LEU cc_start: 0.8233 (tp) cc_final: 0.7894 (tp) REVERT: m 129 LEU cc_start: 0.9286 (mp) cc_final: 0.8971 (mp) REVERT: m 130 GLU cc_start: 0.8587 (tp30) cc_final: 0.7496 (mt-10) REVERT: m 156 ASN cc_start: 0.8129 (t0) cc_final: 0.7914 (t0) REVERT: m 158 LEU cc_start: 0.8558 (tp) cc_final: 0.8225 (tp) REVERT: m 161 GLU cc_start: 0.8142 (tp30) cc_final: 0.7094 (tm-30) REVERT: m 163 PHE cc_start: 0.8315 (m-80) cc_final: 0.7924 (m-10) REVERT: m 178 THR cc_start: 0.8853 (OUTLIER) cc_final: 0.8555 (p) REVERT: m 192 ASP cc_start: 0.7877 (t0) cc_final: 0.7490 (t0) REVERT: m 197 GLU cc_start: 0.6959 (pp20) cc_final: 0.6628 (pp20) REVERT: m 203 TYR cc_start: 0.8107 (m-80) cc_final: 0.7780 (m-80) REVERT: m 213 GLN cc_start: 0.8227 (mp10) cc_final: 0.7775 (mp10) REVERT: m 226 GLU cc_start: 0.8976 (mm-30) cc_final: 0.8639 (mm-30) REVERT: m 240 GLN cc_start: 0.8037 (mm110) cc_final: 0.7707 (mm-40) REVERT: m 263 PHE cc_start: 0.8411 (p90) cc_final: 0.7829 (p90) REVERT: m 264 LEU cc_start: 0.8743 (pp) cc_final: 0.8515 (pp) REVERT: M 35 GLU cc_start: 0.8755 (tp30) cc_final: 0.8456 (tp30) REVERT: M 64 ASP cc_start: 0.8510 (OUTLIER) cc_final: 0.8140 (t0) REVERT: M 71 ASP cc_start: 0.7010 (t70) cc_final: 0.6557 (t70) REVERT: M 121 ARG cc_start: 0.7206 (ttp-110) cc_final: 0.6772 (ttm-80) REVERT: M 124 MET cc_start: 0.8513 (mtm) cc_final: 0.8088 (mtm) REVERT: M 138 ASP cc_start: 0.8796 (t0) cc_final: 0.8507 (t0) REVERT: M 174 GLU cc_start: 0.6119 (mp0) cc_final: 0.5898 (mp0) REVERT: M 299 GLU cc_start: 0.7249 (mp0) cc_final: 0.6476 (mp0) REVERT: M 307 LYS cc_start: 0.8226 (mtmt) cc_final: 0.7936 (mttt) REVERT: M 313 ARG cc_start: 0.7968 (ptm160) cc_final: 0.7720 (ptt90) REVERT: M 397 ASN cc_start: 0.8789 (p0) cc_final: 0.8487 (p0) REVERT: M 398 MET cc_start: 0.7667 (tpp) cc_final: 0.7222 (ttt) REVERT: M 402 VAL cc_start: 0.8186 (OUTLIER) cc_final: 0.7948 (p) REVERT: M 409 HIS cc_start: 0.7778 (t-90) cc_final: 0.7372 (t-170) REVERT: M 419 ASP cc_start: 0.7930 (t70) cc_final: 0.7360 (t0) REVERT: M 442 ARG cc_start: 0.8623 (ttp-170) cc_final: 0.8352 (ttp-110) REVERT: M 474 TYR cc_start: 0.8277 (m-80) cc_final: 0.7797 (m-80) REVERT: M 479 ARG cc_start: 0.8377 (ttm170) cc_final: 0.7897 (ttp80) REVERT: M 486 ASP cc_start: 0.7765 (m-30) cc_final: 0.7404 (m-30) REVERT: M 490 GLU cc_start: 0.8720 (mm-30) cc_final: 0.8338 (mm-30) REVERT: M 513 ARG cc_start: 0.7921 (ttt-90) cc_final: 0.7362 (tpp80) REVERT: M 535 LEU cc_start: 0.8727 (OUTLIER) cc_final: 0.8504 (pp) REVERT: M 568 ARG cc_start: 0.8281 (ptm-80) cc_final: 0.7734 (ptm-80) REVERT: M 576 ARG cc_start: 0.8452 (mmm-85) cc_final: 0.7994 (mtm180) REVERT: N 36 GLU cc_start: 0.8512 (mm-30) cc_final: 0.8009 (mm-30) REVERT: N 54 ASP cc_start: 0.8415 (t0) cc_final: 0.8203 (t0) REVERT: N 62 ARG cc_start: 0.8875 (ttm170) cc_final: 0.7956 (ttp80) REVERT: O 7 PHE cc_start: 0.8521 (t80) cc_final: 0.7902 (t80) REVERT: O 21 GLU cc_start: 0.8340 (mp0) cc_final: 0.7852 (mp0) REVERT: O 22 ASN cc_start: 0.8536 (m110) cc_final: 0.7680 (m-40) REVERT: 1 1 MET cc_start: 0.6663 (OUTLIER) cc_final: 0.5461 (tmm) REVERT: 1 30 ASP cc_start: 0.7946 (t0) cc_final: 0.7160 (t70) REVERT: 1 52 LEU cc_start: 0.7845 (mt) cc_final: 0.7550 (mt) REVERT: 1 58 LEU cc_start: 0.9092 (tt) cc_final: 0.8823 (pp) REVERT: 1 62 TYR cc_start: 0.8325 (t80) cc_final: 0.8120 (t80) REVERT: 1 99 ARG cc_start: 0.8201 (tpt90) cc_final: 0.7955 (mmm-85) REVERT: 1 160 LYS cc_start: 0.7996 (mttp) cc_final: 0.7369 (pttm) REVERT: 1 177 ASN cc_start: 0.7569 (t0) cc_final: 0.7199 (t0) REVERT: 1 198 ASN cc_start: 0.7791 (m-40) cc_final: 0.7569 (m-40) REVERT: 1 202 LYS cc_start: 0.7770 (mttt) cc_final: 0.7570 (mttp) REVERT: 1 203 LEU cc_start: 0.7993 (tp) cc_final: 0.7653 (tt) REVERT: 1 218 GLU cc_start: 0.8428 (mm-30) cc_final: 0.8045 (mm-30) REVERT: 1 230 GLU cc_start: 0.9211 (tm-30) cc_final: 0.8643 (tm-30) REVERT: 1 233 LYS cc_start: 0.8459 (tttp) cc_final: 0.8152 (ttpp) REVERT: 1 240 ARG cc_start: 0.7652 (tpt90) cc_final: 0.7174 (tpt90) REVERT: 1 274 ASP cc_start: 0.8218 (p0) cc_final: 0.7880 (p0) REVERT: Q 46 LYS cc_start: 0.8386 (tppt) cc_final: 0.8078 (tppt) REVERT: R 60 PHE cc_start: 0.8921 (m-80) cc_final: 0.8375 (m-80) REVERT: S 60 PHE cc_start: 0.8518 (m-80) cc_final: 0.8137 (m-80) REVERT: S 61 LYS cc_start: 0.8460 (mttt) cc_final: 0.8015 (mtmm) REVERT: S 67 MET cc_start: 0.9360 (mmp) cc_final: 0.8974 (mmm) REVERT: i 37 HIS cc_start: 0.8037 (t70) cc_final: 0.7803 (t-90) REVERT: i 43 MET cc_start: 0.7295 (mmt) cc_final: 0.6790 (tpp) REVERT: i 44 LEU cc_start: 0.6405 (tp) cc_final: 0.6105 (tp) REVERT: i 56 ASP cc_start: 0.8395 (t0) cc_final: 0.7889 (t0) REVERT: i 67 MET cc_start: 0.8839 (OUTLIER) cc_final: 0.8503 (mmp) REVERT: a 93 PHE cc_start: 0.8725 (m-10) cc_final: 0.8461 (m-10) REVERT: a 117 THR cc_start: 0.9063 (m) cc_final: 0.8854 (p) REVERT: a 155 GLU cc_start: 0.5109 (mm-30) cc_final: 0.4158 (tp30) REVERT: a 186 LYS cc_start: 0.7700 (tppt) cc_final: 0.6863 (ttmm) REVERT: a 223 MET cc_start: 0.9103 (tmm) cc_final: 0.8531 (tmm) REVERT: a 321 ILE cc_start: 0.8885 (mm) cc_final: 0.8579 (mm) REVERT: a 373 ARG cc_start: 0.8049 (ttp80) cc_final: 0.7700 (tpp80) REVERT: a 382 LYS cc_start: 0.8818 (mtpt) cc_final: 0.8272 (mtpp) REVERT: a 390 ASP cc_start: 0.8050 (p0) cc_final: 0.7545 (p0) REVERT: a 421 ARG cc_start: 0.5982 (ptt90) cc_final: 0.3581 (mmm160) REVERT: a 461 LEU cc_start: 0.8649 (tt) cc_final: 0.8417 (tt) REVERT: a 478 LEU cc_start: 0.8126 (pt) cc_final: 0.7254 (pp) REVERT: a 480 GLU cc_start: 0.7197 (mp0) cc_final: 0.6515 (mp0) REVERT: a 580 GLU cc_start: 0.8666 (tm-30) cc_final: 0.8358 (tm-30) REVERT: a 583 ARG cc_start: 0.7736 (ttm-80) cc_final: 0.6327 (ttt180) REVERT: a 592 GLU cc_start: 0.7754 (pm20) cc_final: 0.7521 (pm20) REVERT: a 595 ARG cc_start: 0.7878 (mtm110) cc_final: 0.7302 (ttp-110) REVERT: a 643 GLN cc_start: 0.8826 (mm-40) cc_final: 0.8390 (mm110) REVERT: a 697 GLN cc_start: 0.7880 (pt0) cc_final: 0.7421 (mp10) REVERT: a 708 ASN cc_start: 0.9381 (t0) cc_final: 0.9089 (t0) REVERT: a 753 ASP cc_start: 0.7321 (t0) cc_final: 0.6464 (t0) REVERT: a 771 TYR cc_start: 0.8321 (t80) cc_final: 0.8053 (t80) REVERT: a 772 ARG cc_start: 0.8347 (mmt-90) cc_final: 0.8101 (mmt-90) REVERT: a 805 LYS cc_start: 0.8478 (tttt) cc_final: 0.8064 (tttt) REVERT: a 856 MET cc_start: 0.8681 (ttm) cc_final: 0.8395 (ttt) REVERT: a 948 ILE cc_start: 0.8661 (mt) cc_final: 0.8416 (mt) REVERT: a 955 ASP cc_start: 0.8434 (t0) cc_final: 0.7731 (t0) REVERT: a 987 LEU cc_start: 0.9311 (mt) cc_final: 0.8903 (mt) REVERT: a 1024 THR cc_start: 0.9092 (m) cc_final: 0.8890 (m) REVERT: a 1025 LYS cc_start: 0.8852 (mttt) cc_final: 0.8390 (ttmm) REVERT: a 1066 LYS cc_start: 0.8500 (mttp) cc_final: 0.8293 (mttp) REVERT: a 1068 GLU cc_start: 0.7809 (tp30) cc_final: 0.7496 (tp30) REVERT: a 1119 MET cc_start: 0.8306 (mmm) cc_final: 0.7997 (mmm) REVERT: a 1126 GLU cc_start: 0.8483 (tp30) cc_final: 0.8126 (tp30) REVERT: a 1156 MET cc_start: 0.8707 (ttt) cc_final: 0.8354 (ttm) REVERT: a 1175 ILE cc_start: 0.9405 (mm) cc_final: 0.9122 (mm) REVERT: a 1240 SER cc_start: 0.8682 (p) cc_final: 0.8437 (m) REVERT: a 1245 ASN cc_start: 0.8394 (t0) cc_final: 0.7429 (t0) REVERT: a 1247 ARG cc_start: 0.8495 (tmm-80) cc_final: 0.8083 (ttp-110) REVERT: a 1259 TYR cc_start: 0.9012 (t80) cc_final: 0.8422 (t80) REVERT: a 1283 ASP cc_start: 0.7930 (m-30) cc_final: 0.7559 (m-30) REVERT: a 1287 LEU cc_start: 0.8544 (mt) cc_final: 0.8333 (mt) REVERT: a 1348 GLU cc_start: 0.8131 (mt-10) cc_final: 0.7855 (mt-10) REVERT: A 45 ARG cc_start: 0.3895 (mmp-170) cc_final: 0.2947 (mmp-170) REVERT: A 85 LYS cc_start: 0.2924 (tptt) cc_final: 0.2568 (tptp) REVERT: A 91 MET cc_start: 0.7602 (ttm) cc_final: 0.6734 (tpt) REVERT: A 96 GLN cc_start: 0.8150 (mm-40) cc_final: 0.7869 (mm-40) REVERT: A 166 ASN cc_start: 0.8253 (m-40) cc_final: 0.7303 (t0) REVERT: A 217 GLN cc_start: 0.8661 (mp10) cc_final: 0.8283 (mp10) REVERT: A 251 THR cc_start: 0.8920 (m) cc_final: 0.8667 (p) REVERT: A 382 LYS cc_start: 0.8434 (ttpp) cc_final: 0.7952 (tppt) REVERT: A 386 GLU cc_start: 0.8229 (mm-30) cc_final: 0.7954 (mm-30) REVERT: A 438 GLN cc_start: 0.8026 (mm-40) cc_final: 0.7560 (mp10) REVERT: A 451 HIS cc_start: 0.7983 (t70) cc_final: 0.7335 (t-90) REVERT: A 497 HIS cc_start: 0.7626 (m-70) cc_final: 0.7392 (m170) REVERT: A 558 ILE cc_start: 0.8541 (tt) cc_final: 0.8297 (tt) REVERT: A 572 GLU cc_start: 0.6185 (tm-30) cc_final: 0.5868 (tm-30) REVERT: A 609 LEU cc_start: 0.7761 (pt) cc_final: 0.7352 (tt) REVERT: A 635 ILE cc_start: 0.8317 (mm) cc_final: 0.8081 (mm) REVERT: A 649 HIS cc_start: 0.7182 (p-80) cc_final: 0.6903 (p90) REVERT: A 650 SER cc_start: 0.8958 (p) cc_final: 0.8721 (p) REVERT: A 671 LEU cc_start: 0.7986 (OUTLIER) cc_final: 0.7781 (tt) REVERT: A 763 ASP cc_start: 0.7535 (p0) cc_final: 0.6451 (m-30) REVERT: A 777 GLU cc_start: 0.7839 (pt0) cc_final: 0.7434 (pt0) REVERT: A 780 LEU cc_start: 0.8288 (mm) cc_final: 0.8044 (mm) REVERT: A 851 GLN cc_start: 0.8465 (mp-120) cc_final: 0.8259 (mp10) REVERT: A 859 GLU cc_start: 0.8486 (tm-30) cc_final: 0.8044 (tt0) REVERT: A 878 GLU cc_start: 0.8424 (tp30) cc_final: 0.7970 (tp30) REVERT: A 879 LEU cc_start: 0.8346 (tp) cc_final: 0.8074 (tp) REVERT: A 896 ARG cc_start: 0.7307 (ttm-80) cc_final: 0.6872 (ttm-80) REVERT: A 932 GLU cc_start: 0.8013 (pm20) cc_final: 0.7588 (pm20) REVERT: A 933 TYR cc_start: 0.8463 (m-80) cc_final: 0.6802 (m-10) REVERT: A 941 ARG cc_start: 0.8307 (ttm110) cc_final: 0.8083 (ttm110) REVERT: A 1008 LEU cc_start: 0.7043 (mt) cc_final: 0.6725 (mt) REVERT: A 1023 GLN cc_start: 0.8345 (mt0) cc_final: 0.7866 (mt0) REVERT: A 1054 CYS cc_start: 0.9113 (p) cc_final: 0.8654 (p) REVERT: A 1101 ARG cc_start: 0.7333 (ttp80) cc_final: 0.6291 (ttm170) REVERT: A 1112 ASP cc_start: 0.8268 (OUTLIER) cc_final: 0.8019 (p0) REVERT: A 1115 ARG cc_start: 0.7874 (mtp180) cc_final: 0.7590 (mtp85) REVERT: A 1276 LYS cc_start: 0.8741 (ptpt) cc_final: 0.8362 (pttp) REVERT: A 1308 GLU cc_start: 0.8447 (tp30) cc_final: 0.7750 (tp30) REVERT: A 1355 VAL cc_start: 0.9041 (t) cc_final: 0.8824 (p) REVERT: B 18 ASP cc_start: 0.8082 (t0) cc_final: 0.7844 (t0) REVERT: B 56 THR cc_start: 0.8135 (p) cc_final: 0.7897 (p) REVERT: B 60 ARG cc_start: 0.7894 (tpp-160) cc_final: 0.7597 (mtp85) REVERT: B 157 MET cc_start: 0.7765 (ttm) cc_final: 0.7472 (tpt) REVERT: B 186 LYS cc_start: 0.8008 (mtpt) cc_final: 0.7739 (ttpp) REVERT: B 214 ASN cc_start: 0.8587 (m110) cc_final: 0.8055 (m110) REVERT: B 223 MET cc_start: 0.8112 (tpt) cc_final: 0.7907 (tpt) REVERT: B 248 GLU cc_start: 0.8476 (mm-30) cc_final: 0.8141 (mm-30) REVERT: B 357 MET cc_start: 0.8075 (mtt) cc_final: 0.7873 (mtt) REVERT: B 403 GLU cc_start: 0.8911 (mm-30) cc_final: 0.8640 (mm-30) REVERT: B 405 ARG cc_start: 0.8401 (mtt180) cc_final: 0.7352 (mmt180) REVERT: B 420 VAL cc_start: 0.8742 (m) cc_final: 0.8507 (p) REVERT: B 467 ARG cc_start: 0.8637 (tpp-160) cc_final: 0.8211 (ttt-90) REVERT: B 485 GLN cc_start: 0.6487 (OUTLIER) cc_final: 0.5951 (mp10) REVERT: B 503 ARG cc_start: 0.8233 (ttp80) cc_final: 0.7722 (ttp80) REVERT: B 512 MET cc_start: 0.7900 (ttm) cc_final: 0.7236 (mtm) REVERT: B 537 PHE cc_start: 0.7909 (m-80) cc_final: 0.7571 (m-80) REVERT: B 577 GLU cc_start: 0.8945 (tm-30) cc_final: 0.8660 (tm-30) REVERT: B 591 GLU cc_start: 0.8205 (pp20) cc_final: 0.7557 (pp20) REVERT: B 659 GLU cc_start: 0.8802 (tp30) cc_final: 0.8533 (mt-10) REVERT: B 694 ASN cc_start: 0.8821 (t0) cc_final: 0.8440 (t0) REVERT: B 753 ASP cc_start: 0.8390 (t0) cc_final: 0.7896 (t0) REVERT: B 760 MET cc_start: 0.7828 (ttp) cc_final: 0.7590 (ttp) REVERT: B 764 GLU cc_start: 0.8611 (tp30) cc_final: 0.8404 (tp30) REVERT: B 786 LEU cc_start: 0.8484 (mt) cc_final: 0.8168 (mt) REVERT: B 789 MET cc_start: 0.9096 (tpp) cc_final: 0.8717 (tpt) REVERT: B 814 ARG cc_start: 0.8470 (mmm160) cc_final: 0.7976 (mtp85) REVERT: B 909 ASP cc_start: 0.8591 (p0) cc_final: 0.8060 (p0) REVERT: B 941 ARG cc_start: 0.8095 (mtp85) cc_final: 0.7749 (mtp-110) REVERT: B 957 LYS cc_start: 0.8937 (tttm) cc_final: 0.8721 (tptm) REVERT: B 961 THR cc_start: 0.8542 (t) cc_final: 0.8150 (p) REVERT: B 1011 MET cc_start: 0.9216 (mtp) cc_final: 0.8834 (mtp) REVERT: B 1023 GLN cc_start: 0.7386 (mt0) cc_final: 0.6534 (mp10) REVERT: B 1043 GLU cc_start: 0.8204 (mt-10) cc_final: 0.7810 (mt-10) REVERT: B 1080 ASN cc_start: 0.8047 (t0) cc_final: 0.7678 (t0) REVERT: B 1093 ASN cc_start: 0.8380 (m-40) cc_final: 0.8172 (m-40) REVERT: B 1146 GLU cc_start: 0.8960 (pm20) cc_final: 0.8713 (pm20) REVERT: B 1153 PHE cc_start: 0.7813 (m-80) cc_final: 0.7606 (m-80) REVERT: B 1158 GLU cc_start: 0.8006 (tp30) cc_final: 0.7225 (tp30) REVERT: B 1181 MET cc_start: 0.8043 (ttt) cc_final: 0.7387 (ttt) REVERT: B 1241 ASP cc_start: 0.8781 (t0) cc_final: 0.8301 (t0) REVERT: B 1250 GLU cc_start: 0.7804 (mm-30) cc_final: 0.7143 (mm-30) REVERT: B 1251 ARG cc_start: 0.8236 (mtt90) cc_final: 0.7748 (mmt90) REVERT: B 1310 LEU cc_start: 0.7544 (mt) cc_final: 0.7300 (mt) REVERT: B 1319 GLN cc_start: 0.8377 (mm110) cc_final: 0.7968 (mm110) REVERT: B 1324 ILE cc_start: 0.9289 (tp) cc_final: 0.8900 (tt) REVERT: C 60 ARG cc_start: 0.8762 (ptp-170) cc_final: 0.8129 (mpt180) REVERT: C 62 GLU cc_start: 0.8417 (tp30) cc_final: 0.8008 (tp30) REVERT: C 121 GLU cc_start: 0.7853 (pt0) cc_final: 0.7532 (mt-10) REVERT: C 169 ASP cc_start: 0.9253 (t0) cc_final: 0.8910 (t70) REVERT: C 171 MET cc_start: 0.8773 (mmm) cc_final: 0.8548 (mmm) REVERT: C 198 GLU cc_start: 0.7472 (mt-10) cc_final: 0.6832 (mt-10) REVERT: C 204 ARG cc_start: 0.8092 (mtm-85) cc_final: 0.7732 (mtm-85) REVERT: C 211 GLN cc_start: 0.8117 (mp10) cc_final: 0.7874 (mp10) REVERT: C 217 GLN cc_start: 0.8670 (tm-30) cc_final: 0.7909 (tm-30) REVERT: C 278 ASN cc_start: 0.8178 (p0) cc_final: 0.7601 (t0) REVERT: C 321 ILE cc_start: 0.8512 (mt) cc_final: 0.8308 (mt) REVERT: C 361 ARG cc_start: 0.8111 (mmm-85) cc_final: 0.7491 (mpt-90) REVERT: C 388 ASN cc_start: 0.8214 (OUTLIER) cc_final: 0.6970 (p0) REVERT: C 413 LYS cc_start: 0.8732 (mmtt) cc_final: 0.8115 (mttm) REVERT: C 456 GLU cc_start: 0.8340 (tt0) cc_final: 0.8065 (tt0) REVERT: C 484 GLN cc_start: 0.7641 (tt0) cc_final: 0.7244 (mm-40) REVERT: C 641 THR cc_start: 0.9270 (t) cc_final: 0.9037 (p) REVERT: C 643 GLN cc_start: 0.9073 (tp40) cc_final: 0.8772 (tp40) REVERT: C 653 LEU cc_start: 0.9241 (mt) cc_final: 0.9036 (mt) REVERT: C 704 SER cc_start: 0.9544 (m) cc_final: 0.9258 (p) REVERT: C 708 ASN cc_start: 0.8702 (t0) cc_final: 0.8497 (t0) REVERT: C 745 GLU cc_start: 0.8641 (mp0) cc_final: 0.8313 (mp0) REVERT: C 753 ASP cc_start: 0.7199 (t0) cc_final: 0.6932 (t0) REVERT: C 766 LEU cc_start: 0.8985 (tp) cc_final: 0.8601 (tp) REVERT: C 777 GLU cc_start: 0.8024 (pm20) cc_final: 0.7291 (pm20) REVERT: C 795 ASN cc_start: 0.8199 (t0) cc_final: 0.7908 (t0) REVERT: C 813 TYR cc_start: 0.8193 (t80) cc_final: 0.7770 (t80) REVERT: C 924 VAL cc_start: 0.8007 (m) cc_final: 0.7749 (t) REVERT: C 952 LEU cc_start: 0.9100 (tp) cc_final: 0.8849 (tp) REVERT: C 1015 ILE cc_start: 0.8885 (OUTLIER) cc_final: 0.8521 (mp) REVERT: C 1016 SER cc_start: 0.8732 (OUTLIER) cc_final: 0.8273 (p) REVERT: C 1067 GLU cc_start: 0.7623 (tp30) cc_final: 0.7085 (tt0) REVERT: C 1203 ASP cc_start: 0.8305 (t70) cc_final: 0.7827 (t0) REVERT: C 1212 LYS cc_start: 0.8313 (ttmm) cc_final: 0.8044 (ttmt) REVERT: C 1232 TRP cc_start: 0.9107 (m-10) cc_final: 0.8617 (m-10) REVERT: C 1262 CYS cc_start: 0.8787 (m) cc_final: 0.8398 (m) REVERT: C 1277 THR cc_start: 0.6834 (p) cc_final: 0.6254 (p) REVERT: C 1279 PHE cc_start: 0.7843 (m-80) cc_final: 0.7236 (m-80) REVERT: C 1296 ASP cc_start: 0.8456 (t0) cc_final: 0.8095 (m-30) REVERT: C 1310 LEU cc_start: 0.8509 (mm) cc_final: 0.8200 (mm) REVERT: C 1312 GLU cc_start: 0.7356 (mp0) cc_final: 0.6367 (mp0) REVERT: C 1330 LEU cc_start: 0.8322 (mt) cc_final: 0.8099 (tp) REVERT: C 1334 GLU cc_start: 0.6654 (tm-30) cc_final: 0.6258 (tm-30) REVERT: C 1362 LEU cc_start: 0.9115 (pp) cc_final: 0.8507 (tt) REVERT: D 78 ILE cc_start: 0.7729 (mt) cc_final: 0.7480 (mp) REVERT: D 91 MET cc_start: 0.8866 (mtp) cc_final: 0.8583 (mtp) REVERT: D 130 GLU cc_start: 0.5440 (pt0) cc_final: 0.5003 (tt0) REVERT: D 171 MET cc_start: 0.8826 (mmm) cc_final: 0.8381 (tpt) REVERT: D 252 ASP cc_start: 0.7997 (t0) cc_final: 0.7712 (t0) REVERT: D 358 ASP cc_start: 0.7824 (m-30) cc_final: 0.7334 (m-30) REVERT: D 403 GLU cc_start: 0.7451 (mp0) cc_final: 0.7027 (mp0) REVERT: D 438 GLN cc_start: 0.7763 (tt0) cc_final: 0.7335 (pt0) REVERT: D 476 GLN cc_start: 0.7978 (mm-40) cc_final: 0.7578 (tp40) REVERT: D 510 ASN cc_start: 0.8232 (t0) cc_final: 0.7840 (t0) REVERT: D 514 GLN cc_start: 0.8604 (tp40) cc_final: 0.8358 (mm-40) REVERT: D 608 GLU cc_start: 0.7679 (mt-10) cc_final: 0.6991 (mt-10) REVERT: D 610 CYS cc_start: 0.8936 (m) cc_final: 0.8544 (m) REVERT: D 640 HIS cc_start: 0.7291 (m90) cc_final: 0.7017 (m90) REVERT: D 643 GLN cc_start: 0.8479 (tt0) cc_final: 0.8218 (mt0) REVERT: D 722 HIS cc_start: 0.7987 (m-70) cc_final: 0.7742 (m170) REVERT: D 726 ASN cc_start: 0.8318 (p0) cc_final: 0.7834 (p0) REVERT: D 737 GLN cc_start: 0.9343 (tp40) cc_final: 0.8986 (tp40) REVERT: D 760 MET cc_start: 0.6825 (tpp) cc_final: 0.6552 (mmt) REVERT: D 777 GLU cc_start: 0.8445 (tm-30) cc_final: 0.7787 (tm-30) REVERT: D 856 MET cc_start: 0.8578 (ttm) cc_final: 0.8315 (ttp) REVERT: D 1006 MET cc_start: 0.8111 (tpp) cc_final: 0.7691 (mmm) REVERT: D 1015 ILE cc_start: 0.8223 (pt) cc_final: 0.8009 (pt) REVERT: D 1020 LEU cc_start: 0.8156 (mm) cc_final: 0.7746 (mm) REVERT: D 1069 ARG cc_start: 0.3277 (mmm160) cc_final: 0.2457 (mtp85) REVERT: D 1075 TYR cc_start: 0.7768 (m-80) cc_final: 0.7202 (m-10) REVERT: D 1101 ARG cc_start: 0.7160 (mtm110) cc_final: 0.6674 (ttt180) REVERT: D 1126 GLU cc_start: 0.8910 (mm-30) cc_final: 0.8283 (mm-30) REVERT: D 1129 ARG cc_start: 0.8278 (mtp85) cc_final: 0.7808 (mtp-110) REVERT: D 1138 GLU cc_start: 0.8370 (pt0) cc_final: 0.8028 (pt0) REVERT: D 1150 MET cc_start: 0.7173 (tpp) cc_final: 0.6638 (tpp) REVERT: D 1153 PHE cc_start: 0.6737 (t80) cc_final: 0.6440 (t80) REVERT: D 1200 LEU cc_start: 0.8607 (mp) cc_final: 0.8195 (tt) REVERT: D 1232 TRP cc_start: 0.9229 (m-10) cc_final: 0.8761 (m-10) REVERT: D 1277 THR cc_start: 0.7376 (m) cc_final: 0.6910 (p) REVERT: D 1280 LYS cc_start: 0.8163 (mtpp) cc_final: 0.7263 (mptt) REVERT: D 1308 GLU cc_start: 0.8324 (mm-30) cc_final: 0.7970 (mm-30) REVERT: D 1334 GLU cc_start: 0.8431 (mm-30) cc_final: 0.7748 (mt-10) REVERT: D 1362 LEU cc_start: 0.9131 (mm) cc_final: 0.8777 (mm) REVERT: Y 31 MET cc_start: 0.5667 (mmt) cc_final: 0.5333 (tpp) REVERT: Y 33 GLU cc_start: 0.4422 (OUTLIER) cc_final: 0.3814 (tt0) REVERT: Y 91 MET cc_start: 0.8096 (mtp) cc_final: 0.7856 (mtm) REVERT: Y 121 GLU cc_start: 0.7793 (mm-30) cc_final: 0.7525 (tp30) REVERT: Y 157 MET cc_start: 0.7229 (ttm) cc_final: 0.6739 (tmm) REVERT: Y 181 GLN cc_start: 0.8657 (tp40) cc_final: 0.8054 (tt0) REVERT: Y 213 SER cc_start: 0.7367 (t) cc_final: 0.6959 (p) REVERT: Y 322 LEU cc_start: 0.7455 (tp) cc_final: 0.7205 (tp) REVERT: Y 413 LYS cc_start: 0.8525 (mttp) cc_final: 0.8320 (mtmt) REVERT: Y 415 LYS cc_start: 0.9117 (ttpp) cc_final: 0.8566 (ttpp) REVERT: Y 418 ASP cc_start: 0.8628 (t0) cc_final: 0.8059 (t0) REVERT: Y 439 LYS cc_start: 0.9445 (ttmt) cc_final: 0.9023 (ttpp) REVERT: Y 475 MET cc_start: 0.4896 (mmt) cc_final: 0.4567 (mtt) REVERT: Y 504 GLU cc_start: 0.8228 (tp30) cc_final: 0.7640 (tp30) REVERT: Y 512 MET cc_start: 0.7625 (mtm) cc_final: 0.7254 (mtt) REVERT: Y 520 ASP cc_start: 0.8781 (t0) cc_final: 0.8276 (t0) REVERT: Y 538 ASP cc_start: 0.7194 (t0) cc_final: 0.6616 (t0) REVERT: Y 543 GLN cc_start: 0.8260 (tm-30) cc_final: 0.7950 (tp-100) REVERT: Y 577 GLU cc_start: 0.8850 (tp30) cc_final: 0.8463 (tp30) REVERT: Y 633 ARG cc_start: 0.8203 (mtm-85) cc_final: 0.7891 (ttp-110) REVERT: Y 637 ASN cc_start: 0.8207 (t0) cc_final: 0.7571 (t0) REVERT: Y 646 VAL cc_start: 0.9363 (m) cc_final: 0.8971 (p) REVERT: Y 661 LEU cc_start: 0.8832 (mt) cc_final: 0.8550 (mt) REVERT: Y 722 HIS cc_start: 0.8667 (m90) cc_final: 0.8302 (m-70) REVERT: Y 726 ASN cc_start: 0.8352 (p0) cc_final: 0.8148 (p0) REVERT: Y 786 LEU cc_start: 0.7883 (OUTLIER) cc_final: 0.7626 (mt) REVERT: Y 862 GLU cc_start: 0.7119 (tt0) cc_final: 0.6750 (tt0) REVERT: Y 864 VAL cc_start: 0.8471 (m) cc_final: 0.7998 (p) REVERT: Y 932 GLU cc_start: 0.7539 (tm-30) cc_final: 0.7286 (tm-30) REVERT: Y 962 GLU cc_start: 0.8484 (tp30) cc_final: 0.8048 (tp30) REVERT: Y 965 HIS cc_start: 0.2828 (m-70) cc_final: 0.1485 (p90) REVERT: Y 966 TYR cc_start: 0.6734 (OUTLIER) cc_final: 0.5559 (m-10) REVERT: Y 1006 MET cc_start: 0.9034 (mmm) cc_final: 0.8731 (mmm) REVERT: Y 1025 LYS cc_start: 0.8806 (mttt) cc_final: 0.8307 (mtpt) REVERT: Y 1067 GLU cc_start: 0.5532 (mt-10) cc_final: 0.5226 (pt0) REVERT: Y 1126 GLU cc_start: 0.8101 (tp30) cc_final: 0.7754 (tp30) REVERT: Y 1159 ARG cc_start: 0.7789 (mmm-85) cc_final: 0.7399 (mmp80) REVERT: Y 1181 MET cc_start: 0.7974 (ppp) cc_final: 0.7519 (ppp) REVERT: Y 1333 MET cc_start: 0.8462 (tpp) cc_final: 0.8244 (tpp) REVERT: Y 1338 LYS cc_start: 0.7957 (ttpt) cc_final: 0.7608 (ttpt) REVERT: Z 29 GLU cc_start: 0.7640 (mm-30) cc_final: 0.7124 (tp30) REVERT: Z 31 MET cc_start: 0.8632 (ttt) cc_final: 0.7580 (ttt) REVERT: Z 51 GLU cc_start: 0.8635 (mm-30) cc_final: 0.7463 (mt-10) REVERT: Z 122 LYS cc_start: 0.8740 (mppt) cc_final: 0.8379 (mmtm) REVERT: Z 257 ASN cc_start: 0.7290 (t0) cc_final: 0.6597 (t0) REVERT: Z 273 MET cc_start: 0.8617 (ttp) cc_final: 0.8122 (ttp) REVERT: Z 284 MET cc_start: 0.8401 (mtp) cc_final: 0.8152 (mtp) REVERT: Z 294 GLU cc_start: 0.7370 (tt0) cc_final: 0.6653 (tp30) REVERT: Z 350 HIS cc_start: 0.6989 (m-70) cc_final: 0.6597 (m-70) REVERT: Z 355 LEU cc_start: 0.8127 (OUTLIER) cc_final: 0.7049 (pp) REVERT: Z 357 MET cc_start: 0.5941 (mtp) cc_final: 0.5690 (mtp) REVERT: Z 365 LYS cc_start: 0.7374 (mtpp) cc_final: 0.7138 (tttt) REVERT: Z 382 LYS cc_start: 0.8794 (tttt) cc_final: 0.8593 (tttm) REVERT: Z 404 ASP cc_start: 0.7667 (t0) cc_final: 0.7388 (t0) REVERT: Z 407 TYR cc_start: 0.8633 (p90) cc_final: 0.8205 (p90) REVERT: Z 415 LYS cc_start: 0.8790 (tmtt) cc_final: 0.8324 (tptt) REVERT: Z 438 GLN cc_start: 0.8333 (tt0) cc_final: 0.8002 (tt0) REVERT: Z 511 GLU cc_start: 0.8528 (tt0) cc_final: 0.8132 (tt0) REVERT: Z 592 GLU cc_start: 0.8112 (pm20) cc_final: 0.7380 (tp30) REVERT: Z 620 ASN cc_start: 0.8490 (t0) cc_final: 0.7799 (t0) REVERT: Z 627 ILE cc_start: 0.8763 (mm) cc_final: 0.8338 (mt) REVERT: Z 682 ARG cc_start: 0.8058 (tpp80) cc_final: 0.7744 (tpp-160) REVERT: Z 777 GLU cc_start: 0.8457 (tt0) cc_final: 0.7613 (pt0) REVERT: Z 789 MET cc_start: 0.9168 (tpp) cc_final: 0.8771 (tpt) REVERT: Z 793 THR cc_start: 0.9000 (p) cc_final: 0.8611 (p) REVERT: Z 796 ARG cc_start: 0.8637 (mpt180) cc_final: 0.8226 (mmt90) REVERT: Z 856 MET cc_start: 0.8633 (ttm) cc_final: 0.8410 (ttm) REVERT: Z 859 GLU cc_start: 0.7721 (mp0) cc_final: 0.7277 (mp0) REVERT: Z 862 GLU cc_start: 0.8700 (tm-30) cc_final: 0.8321 (tm-30) REVERT: Z 895 VAL cc_start: 0.8704 (t) cc_final: 0.8441 (t) REVERT: Z 1129 ARG cc_start: 0.8369 (mtt90) cc_final: 0.8060 (ttm-80) REVERT: Z 1206 ASP cc_start: 0.8476 (t0) cc_final: 0.7916 (t0) REVERT: Z 1312 GLU cc_start: 0.7880 (mp0) cc_final: 0.7351 (mp0) REVERT: Z 1333 MET cc_start: 0.9169 (tpp) cc_final: 0.8903 (tpp) REVERT: Z 1338 LYS cc_start: 0.8642 (mtpt) cc_final: 0.8276 (mtpp) outliers start: 379 outliers final: 236 residues processed: 3413 average time/residue: 0.9087 time to fit residues: 5321.4061 Evaluate side-chains 3110 residues out of total 10859 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 253 poor density : 2857 time to evaluate : 8.404 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain x residue 58 LEU Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 135 LEU Chi-restraints excluded: chain x residue 167 ILE Chi-restraints excluded: chain x residue 174 VAL Chi-restraints excluded: chain x residue 246 ASP Chi-restraints excluded: chain h residue 17 SER Chi-restraints excluded: chain h residue 46 LEU Chi-restraints excluded: chain h residue 71 THR Chi-restraints excluded: chain h residue 133 VAL Chi-restraints excluded: chain h residue 144 LEU Chi-restraints excluded: chain h residue 212 SER Chi-restraints excluded: chain h residue 247 VAL Chi-restraints excluded: chain h residue 289 THR Chi-restraints excluded: chain I residue 40 LEU Chi-restraints excluded: chain I residue 163 GLU Chi-restraints excluded: chain I residue 169 VAL Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 203 SER Chi-restraints excluded: chain I residue 204 MET Chi-restraints excluded: chain I residue 241 LEU Chi-restraints excluded: chain I residue 289 THR Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 85 VAL Chi-restraints excluded: chain n residue 87 THR Chi-restraints excluded: chain n residue 109 CYS Chi-restraints excluded: chain n residue 134 LEU Chi-restraints excluded: chain n residue 201 CYS Chi-restraints excluded: chain n residue 216 MET Chi-restraints excluded: chain n residue 259 VAL Chi-restraints excluded: chain n residue 290 VAL Chi-restraints excluded: chain n residue 299 SER Chi-restraints excluded: chain o residue 54 HIS Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain o residue 134 LEU Chi-restraints excluded: chain o residue 151 LEU Chi-restraints excluded: chain o residue 199 THR Chi-restraints excluded: chain o residue 205 SER Chi-restraints excluded: chain o residue 226 ASP Chi-restraints excluded: chain o residue 262 ASP Chi-restraints excluded: chain o residue 280 ASP Chi-restraints excluded: chain g residue 209 ILE Chi-restraints excluded: chain m residue 35 VAL Chi-restraints excluded: chain m residue 104 SER Chi-restraints excluded: chain m residue 178 THR Chi-restraints excluded: chain m residue 247 VAL Chi-restraints excluded: chain M residue 2 GLU Chi-restraints excluded: chain M residue 48 VAL Chi-restraints excluded: chain M residue 64 ASP Chi-restraints excluded: chain M residue 122 VAL Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain M residue 333 ASN Chi-restraints excluded: chain M residue 361 ILE Chi-restraints excluded: chain M residue 402 VAL Chi-restraints excluded: chain M residue 420 VAL Chi-restraints excluded: chain M residue 535 LEU Chi-restraints excluded: chain N residue 35 LEU Chi-restraints excluded: chain O residue 24 LEU Chi-restraints excluded: chain O residue 68 LEU Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 50 THR Chi-restraints excluded: chain 1 residue 68 PHE Chi-restraints excluded: chain 1 residue 73 LEU Chi-restraints excluded: chain 1 residue 145 VAL Chi-restraints excluded: chain 1 residue 157 VAL Chi-restraints excluded: chain 1 residue 225 LEU Chi-restraints excluded: chain 1 residue 271 LEU Chi-restraints excluded: chain 1 residue 276 ASP Chi-restraints excluded: chain R residue 48 THR Chi-restraints excluded: chain S residue 37 HIS Chi-restraints excluded: chain S residue 39 VAL Chi-restraints excluded: chain S residue 73 THR Chi-restraints excluded: chain i residue 64 LEU Chi-restraints excluded: chain i residue 65 LEU Chi-restraints excluded: chain i residue 67 MET Chi-restraints excluded: chain j residue 65 LEU Chi-restraints excluded: chain a residue 95 VAL Chi-restraints excluded: chain a residue 111 GLN Chi-restraints excluded: chain a residue 148 LEU Chi-restraints excluded: chain a residue 231 ASN Chi-restraints excluded: chain a residue 239 VAL Chi-restraints excluded: chain a residue 324 ASP Chi-restraints excluded: chain a residue 343 SER Chi-restraints excluded: chain a residue 358 ASP Chi-restraints excluded: chain a residue 375 VAL Chi-restraints excluded: chain a residue 426 THR Chi-restraints excluded: chain a residue 440 ILE Chi-restraints excluded: chain a residue 495 ILE Chi-restraints excluded: chain a residue 589 ASP Chi-restraints excluded: chain a residue 609 LEU Chi-restraints excluded: chain a residue 683 LEU Chi-restraints excluded: chain a residue 787 CYS Chi-restraints excluded: chain a residue 800 LEU Chi-restraints excluded: chain a residue 820 MET Chi-restraints excluded: chain a residue 935 LEU Chi-restraints excluded: chain a residue 937 VAL Chi-restraints excluded: chain a residue 960 VAL Chi-restraints excluded: chain a residue 989 SER Chi-restraints excluded: chain a residue 1005 VAL Chi-restraints excluded: chain a residue 1008 LEU Chi-restraints excluded: chain a residue 1020 LEU Chi-restraints excluded: chain a residue 1093 ASN Chi-restraints excluded: chain a residue 1113 LEU Chi-restraints excluded: chain a residue 1147 THR Chi-restraints excluded: chain a residue 1151 LEU Chi-restraints excluded: chain a residue 1179 VAL Chi-restraints excluded: chain a residue 1224 THR Chi-restraints excluded: chain a residue 1260 SER Chi-restraints excluded: chain a residue 1286 LEU Chi-restraints excluded: chain a residue 1362 LEU Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 148 LEU Chi-restraints excluded: chain A residue 193 VAL Chi-restraints excluded: chain A residue 197 VAL Chi-restraints excluded: chain A residue 244 THR Chi-restraints excluded: chain A residue 276 THR Chi-restraints excluded: chain A residue 294 GLU Chi-restraints excluded: chain A residue 397 VAL Chi-restraints excluded: chain A residue 399 LEU Chi-restraints excluded: chain A residue 495 ILE Chi-restraints excluded: chain A residue 593 THR Chi-restraints excluded: chain A residue 611 TYR Chi-restraints excluded: chain A residue 671 LEU Chi-restraints excluded: chain A residue 768 VAL Chi-restraints excluded: chain A residue 779 THR Chi-restraints excluded: chain A residue 892 VAL Chi-restraints excluded: chain A residue 987 LEU Chi-restraints excluded: chain A residue 1002 LEU Chi-restraints excluded: chain A residue 1021 VAL Chi-restraints excluded: chain A residue 1112 ASP Chi-restraints excluded: chain A residue 1366 MET Chi-restraints excluded: chain B residue 48 ILE Chi-restraints excluded: chain B residue 53 ILE Chi-restraints excluded: chain B residue 121 GLU Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 346 GLN Chi-restraints excluded: chain B residue 434 ASP Chi-restraints excluded: chain B residue 446 LEU Chi-restraints excluded: chain B residue 485 GLN Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 618 HIS Chi-restraints excluded: chain B residue 625 LEU Chi-restraints excluded: chain B residue 640 HIS Chi-restraints excluded: chain B residue 678 VAL Chi-restraints excluded: chain B residue 698 LEU Chi-restraints excluded: chain B residue 703 LEU Chi-restraints excluded: chain B residue 893 LEU Chi-restraints excluded: chain B residue 934 SER Chi-restraints excluded: chain B residue 937 VAL Chi-restraints excluded: chain B residue 987 LEU Chi-restraints excluded: chain B residue 997 THR Chi-restraints excluded: chain B residue 1020 LEU Chi-restraints excluded: chain B residue 1034 LEU Chi-restraints excluded: chain B residue 1056 SER Chi-restraints excluded: chain B residue 1257 LYS Chi-restraints excluded: chain B residue 1350 HIS Chi-restraints excluded: chain C residue 126 THR Chi-restraints excluded: chain C residue 176 ILE Chi-restraints excluded: chain C residue 344 LEU Chi-restraints excluded: chain C residue 375 VAL Chi-restraints excluded: chain C residue 388 ASN Chi-restraints excluded: chain C residue 401 LEU Chi-restraints excluded: chain C residue 441 ASP Chi-restraints excluded: chain C residue 446 LEU Chi-restraints excluded: chain C residue 515 ASP Chi-restraints excluded: chain C residue 517 VAL Chi-restraints excluded: chain C residue 726 ASN Chi-restraints excluded: chain C residue 752 SER Chi-restraints excluded: chain C residue 761 ASP Chi-restraints excluded: chain C residue 800 LEU Chi-restraints excluded: chain C residue 804 LEU Chi-restraints excluded: chain C residue 870 THR Chi-restraints excluded: chain C residue 886 VAL Chi-restraints excluded: chain C residue 925 THR Chi-restraints excluded: chain C residue 975 LEU Chi-restraints excluded: chain C residue 1015 ILE Chi-restraints excluded: chain C residue 1016 SER Chi-restraints excluded: chain C residue 1035 THR Chi-restraints excluded: chain C residue 1044 VAL Chi-restraints excluded: chain C residue 1065 THR Chi-restraints excluded: chain C residue 1088 LEU Chi-restraints excluded: chain C residue 1164 THR Chi-restraints excluded: chain C residue 1198 CYS Chi-restraints excluded: chain C residue 1249 ARG Chi-restraints excluded: chain C residue 1297 THR Chi-restraints excluded: chain D residue 86 LEU Chi-restraints excluded: chain D residue 88 THR Chi-restraints excluded: chain D residue 182 THR Chi-restraints excluded: chain D residue 183 LEU Chi-restraints excluded: chain D residue 216 LEU Chi-restraints excluded: chain D residue 322 LEU Chi-restraints excluded: chain D residue 388 ASN Chi-restraints excluded: chain D residue 389 VAL Chi-restraints excluded: chain D residue 518 VAL Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 602 THR Chi-restraints excluded: chain D residue 629 THR Chi-restraints excluded: chain D residue 873 LEU Chi-restraints excluded: chain D residue 909 ASP Chi-restraints excluded: chain D residue 934 SER Chi-restraints excluded: chain D residue 935 LEU Chi-restraints excluded: chain D residue 1019 SER Chi-restraints excluded: chain D residue 1063 ILE Chi-restraints excluded: chain D residue 1164 THR Chi-restraints excluded: chain D residue 1254 TYR Chi-restraints excluded: chain D residue 1303 CYS Chi-restraints excluded: chain D residue 1325 LEU Chi-restraints excluded: chain Y residue 33 GLU Chi-restraints excluded: chain Y residue 56 THR Chi-restraints excluded: chain Y residue 61 LEU Chi-restraints excluded: chain Y residue 82 ASP Chi-restraints excluded: chain Y residue 142 THR Chi-restraints excluded: chain Y residue 229 LEU Chi-restraints excluded: chain Y residue 286 LEU Chi-restraints excluded: chain Y residue 420 VAL Chi-restraints excluded: chain Y residue 517 VAL Chi-restraints excluded: chain Y residue 553 THR Chi-restraints excluded: chain Y residue 629 THR Chi-restraints excluded: chain Y residue 655 THR Chi-restraints excluded: chain Y residue 730 VAL Chi-restraints excluded: chain Y residue 732 VAL Chi-restraints excluded: chain Y residue 786 LEU Chi-restraints excluded: chain Y residue 872 LEU Chi-restraints excluded: chain Y residue 893 LEU Chi-restraints excluded: chain Y residue 907 LEU Chi-restraints excluded: chain Y residue 916 VAL Chi-restraints excluded: chain Y residue 966 TYR Chi-restraints excluded: chain Y residue 1018 VAL Chi-restraints excluded: chain Y residue 1045 ASP Chi-restraints excluded: chain Y residue 1262 CYS Chi-restraints excluded: chain Y residue 1326 SER Chi-restraints excluded: chain Y residue 1337 LEU Chi-restraints excluded: chain Z residue 116 VAL Chi-restraints excluded: chain Z residue 161 LEU Chi-restraints excluded: chain Z residue 355 LEU Chi-restraints excluded: chain Z residue 358 ASP Chi-restraints excluded: chain Z residue 419 THR Chi-restraints excluded: chain Z residue 548 THR Chi-restraints excluded: chain Z residue 704 SER Chi-restraints excluded: chain Z residue 720 VAL Chi-restraints excluded: chain Z residue 864 VAL Chi-restraints excluded: chain Z residue 913 ARG Chi-restraints excluded: chain Z residue 1005 VAL Chi-restraints excluded: chain Z residue 1045 ASP Chi-restraints excluded: chain Z residue 1077 VAL Chi-restraints excluded: chain Z residue 1078 THR Chi-restraints excluded: chain Z residue 1099 VAL Chi-restraints excluded: chain Z residue 1137 VAL Chi-restraints excluded: chain Z residue 1292 CYS Chi-restraints excluded: chain Z residue 1299 THR Chi-restraints excluded: chain Z residue 1317 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1228 random chunks: chunk 619 optimal weight: 9.9990 chunk 346 optimal weight: 6.9990 chunk 928 optimal weight: 9.9990 chunk 759 optimal weight: 10.0000 chunk 307 optimal weight: 0.6980 chunk 1117 optimal weight: 6.9990 chunk 1206 optimal weight: 9.9990 chunk 994 optimal weight: 20.0000 chunk 1107 optimal weight: 20.0000 chunk 380 optimal weight: 5.9990 chunk 896 optimal weight: 7.9990 overall best weight: 5.7388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: x 201 ASN h 14 HIS h 36 GLN h 84 HIS ** h 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 84 HIS I 148 GLN I 277 GLN ** H2233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 43 HIS ** n 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 171 GLN ** n 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 14 HIS o 88 HIS ** o 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 148 GLN ** o 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 232 ASN ** m 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 322 HIS M 552 GLN ** 1 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 18 HIS ** a 484 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 969 HIS ** A 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 545 ASN A 581 HIS A 795 ASN A 903 GLN A1029 HIS A1093 ASN ** A1235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1245 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1319 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 346 GLN B 919 ASN ** B1079 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1319 GLN B1350 HIS ** C 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 620 ASN ** C 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 965 HIS C 985 ASN C1000 ASN C1061 ASN C1166 HIS C1191 ASN ** C1255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1363 GLN D 211 GLN D 214 ASN D 422 ASN ** D 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 526 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 731 GLN D 901 HIS ** D 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 945 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1003 HIS D1191 ASN D1264 GLN ** Y 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 326 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 455 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 541 HIS Y 694 ASN ** Y 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 795 ASN Y 901 HIS Y1003 HIS ** Y1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y1111 GLN ** Z 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 371 ASN Z 462 GLN ** Z 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 695 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 795 ASN ** Z 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z1082 ASN ** Z1235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z1264 GLN Total number of N/Q/H flips: 54 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7817 moved from start: 0.2965 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.079 100890 Z= 0.284 Angle : 0.638 15.601 137217 Z= 0.320 Chirality : 0.043 0.342 15838 Planarity : 0.005 0.062 17656 Dihedral : 5.196 71.551 13682 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 12.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.71 % Favored : 94.29 % Rotamer: Outliers : 5.11 % Allowed : 19.66 % Favored : 75.22 % 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: -2.11 (0.07), residues: 12284 helix: -0.59 (0.07), residues: 4631 sheet: -1.96 (0.12), residues: 1607 loop : -1.87 (0.08), residues: 6046 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP M 417 HIS 0.026 0.001 HIS B1350 PHE 0.026 0.002 PHE A 672 TYR 0.025 0.001 TYR A1098 ARG 0.021 0.001 ARG a 628 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3505 residues out of total 10859 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 555 poor density : 2950 time to evaluate : 8.438 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: x 3 LEU cc_start: 0.6918 (OUTLIER) cc_final: 0.6299 (tt) REVERT: x 23 LEU cc_start: 0.8375 (mt) cc_final: 0.8162 (mt) REVERT: x 26 LYS cc_start: 0.7854 (tptm) cc_final: 0.7320 (pttp) REVERT: x 62 TYR cc_start: 0.8705 (t80) cc_final: 0.7940 (t80) REVERT: x 105 HIS cc_start: 0.5571 (m170) cc_final: 0.5347 (m170) REVERT: x 114 PHE cc_start: 0.8094 (m-80) cc_final: 0.7490 (m-10) REVERT: x 142 GLU cc_start: 0.7350 (pt0) cc_final: 0.7025 (pt0) REVERT: x 172 GLU cc_start: 0.8191 (tm-30) cc_final: 0.7983 (tm-30) REVERT: x 230 GLU cc_start: 0.7200 (tm-30) cc_final: 0.6711 (tm-30) REVERT: x 231 ARG cc_start: 0.7908 (mpt180) cc_final: 0.7646 (mpt180) REVERT: h 5 GLU cc_start: 0.7532 (tt0) cc_final: 0.6868 (tm-30) REVERT: h 54 HIS cc_start: 0.8588 (m170) cc_final: 0.8209 (m-70) REVERT: h 68 MET cc_start: 0.7800 (mtp) cc_final: 0.7390 (mtp) REVERT: h 131 GLU cc_start: 0.7849 (mp0) cc_final: 0.7626 (mp0) REVERT: h 151 LEU cc_start: 0.8513 (mt) cc_final: 0.8287 (tp) REVERT: h 155 LEU cc_start: 0.8843 (mt) cc_final: 0.8558 (mt) REVERT: h 166 LYS cc_start: 0.8575 (tttp) cc_final: 0.8195 (ttpp) REVERT: h 206 MET cc_start: 0.8440 (mmp) cc_final: 0.8205 (tpp) REVERT: h 233 LYS cc_start: 0.8075 (mmtt) cc_final: 0.7789 (mmmt) REVERT: h 239 MET cc_start: 0.8228 (ttm) cc_final: 0.7792 (ppp) REVERT: h 264 GLU cc_start: 0.8115 (mp0) cc_final: 0.7859 (mp0) REVERT: I 45 GLN cc_start: 0.8770 (mp10) cc_final: 0.8393 (mp10) REVERT: I 77 GLU cc_start: 0.7321 (tm-30) cc_final: 0.5854 (tt0) REVERT: I 80 GLN cc_start: 0.7086 (pt0) cc_final: 0.6397 (pp30) REVERT: I 131 GLU cc_start: 0.8068 (mm-30) cc_final: 0.7842 (mm-30) REVERT: I 137 ILE cc_start: 0.8987 (mm) cc_final: 0.8711 (mp) REVERT: I 140 MET cc_start: 0.9270 (tpt) cc_final: 0.9044 (tpt) REVERT: I 159 ASP cc_start: 0.7497 (p0) cc_final: 0.7081 (p0) REVERT: I 179 ASP cc_start: 0.6652 (t0) cc_final: 0.6391 (t0) REVERT: I 186 ASP cc_start: 0.7874 (t0) cc_final: 0.7290 (t0) REVERT: I 222 LEU cc_start: 0.9179 (tp) cc_final: 0.8713 (tt) REVERT: I 225 GLU cc_start: 0.8599 (mm-30) cc_final: 0.8165 (mp0) REVERT: I 244 GLU cc_start: 0.7778 (mm-30) cc_final: 0.7349 (mm-30) REVERT: I 267 ARG cc_start: 0.7703 (mtt180) cc_final: 0.7011 (mtt90) REVERT: I 292 ASP cc_start: 0.7906 (OUTLIER) cc_final: 0.7630 (m-30) REVERT: I 298 LYS cc_start: 0.8206 (ptpp) cc_final: 0.7519 (tptp) REVERT: H 2235 MET cc_start: 0.8127 (ptp) cc_final: 0.7450 (ptp) REVERT: P 2229 GLN cc_start: 0.8917 (mm110) cc_final: 0.8523 (mm-40) REVERT: P 2235 MET cc_start: 0.8579 (ppp) cc_final: 0.8295 (tmm) REVERT: n 4 MET cc_start: 0.9077 (mmm) cc_final: 0.8511 (mmm) REVERT: n 15 LYS cc_start: 0.8290 (mtmm) cc_final: 0.7913 (mmtp) REVERT: n 44 TYR cc_start: 0.8531 (m-80) cc_final: 0.8116 (m-80) REVERT: n 70 LEU cc_start: 0.8028 (OUTLIER) cc_final: 0.7784 (mp) REVERT: n 92 TYR cc_start: 0.1850 (t80) cc_final: 0.1645 (t80) REVERT: n 145 GLU cc_start: 0.7726 (mm-30) cc_final: 0.7258 (mm-30) REVERT: n 153 MET cc_start: 0.8034 (mmm) cc_final: 0.7634 (mmp) REVERT: n 196 ASP cc_start: 0.8302 (t0) cc_final: 0.7883 (t0) REVERT: n 216 MET cc_start: 0.8779 (OUTLIER) cc_final: 0.8261 (mmm) REVERT: n 221 LYS cc_start: 0.7650 (mtmt) cc_final: 0.7019 (mtmm) REVERT: n 224 LEU cc_start: 0.8614 (mm) cc_final: 0.8259 (tp) REVERT: n 297 ASN cc_start: 0.8261 (t0) cc_final: 0.7948 (t0) REVERT: n 298 LYS cc_start: 0.8591 (mmmt) cc_final: 0.7560 (mmmm) REVERT: o 8 ILE cc_start: 0.8507 (mt) cc_final: 0.8294 (mm) REVERT: o 13 ASP cc_start: 0.8521 (m-30) cc_final: 0.7886 (t0) REVERT: o 50 GLN cc_start: 0.8765 (pt0) cc_final: 0.8551 (pt0) REVERT: o 84 HIS cc_start: 0.7849 (t70) cc_final: 0.6913 (t-170) REVERT: o 85 VAL cc_start: 0.8886 (t) cc_final: 0.8502 (m) REVERT: o 114 LEU cc_start: 0.8917 (mm) cc_final: 0.8386 (mm) REVERT: o 197 MET cc_start: 0.8616 (mmm) cc_final: 0.8364 (mmm) REVERT: o 229 MET cc_start: 0.8702 (ppp) cc_final: 0.8487 (ppp) REVERT: g 183 GLN cc_start: 0.8476 (mm-40) cc_final: 0.7227 (mm-40) REVERT: g 196 PRO cc_start: 0.5827 (Cg_endo) cc_final: 0.5431 (Cg_exo) REVERT: g 216 VAL cc_start: 0.8930 (t) cc_final: 0.8717 (t) REVERT: g 237 ARG cc_start: 0.8678 (ttm110) cc_final: 0.8170 (mtt90) REVERT: g 258 ASP cc_start: 0.8040 (t70) cc_final: 0.7820 (t70) REVERT: m 90 ARG cc_start: 0.8558 (tpp-160) cc_final: 0.8199 (mmm-85) REVERT: m 115 LEU cc_start: 0.8313 (tp) cc_final: 0.8049 (tp) REVERT: m 129 LEU cc_start: 0.9260 (mp) cc_final: 0.8947 (mp) REVERT: m 156 ASN cc_start: 0.8139 (t0) cc_final: 0.7916 (t0) REVERT: m 158 LEU cc_start: 0.8701 (tp) cc_final: 0.8436 (tp) REVERT: m 161 GLU cc_start: 0.8289 (tp30) cc_final: 0.7829 (tm-30) REVERT: m 169 LYS cc_start: 0.8821 (tppt) cc_final: 0.8309 (ttpt) REVERT: m 178 THR cc_start: 0.8955 (OUTLIER) cc_final: 0.8663 (p) REVERT: m 191 TYR cc_start: 0.8894 (m-80) cc_final: 0.8544 (m-80) REVERT: m 192 ASP cc_start: 0.7911 (t0) cc_final: 0.7450 (t0) REVERT: m 197 GLU cc_start: 0.6553 (pp20) cc_final: 0.6217 (pp20) REVERT: m 213 GLN cc_start: 0.8672 (mp10) cc_final: 0.8308 (mp10) REVERT: m 226 GLU cc_start: 0.9091 (mm-30) cc_final: 0.8728 (mm-30) REVERT: m 240 GLN cc_start: 0.8209 (mm110) cc_final: 0.7851 (mm-40) REVERT: m 263 PHE cc_start: 0.8613 (p90) cc_final: 0.8070 (p90) REVERT: M 35 GLU cc_start: 0.8761 (tp30) cc_final: 0.8319 (tp30) REVERT: M 64 ASP cc_start: 0.8481 (OUTLIER) cc_final: 0.8205 (t0) REVERT: M 71 ASP cc_start: 0.7394 (t70) cc_final: 0.6778 (t70) REVERT: M 80 ARG cc_start: 0.7676 (mmm-85) cc_final: 0.7351 (mpp80) REVERT: M 138 ASP cc_start: 0.8853 (t0) cc_final: 0.8566 (t0) REVERT: M 299 GLU cc_start: 0.7633 (mp0) cc_final: 0.6917 (mp0) REVERT: M 313 ARG cc_start: 0.8007 (ptm160) cc_final: 0.7718 (ptt90) REVERT: M 325 ARG cc_start: 0.8126 (ttp-170) cc_final: 0.7840 (ttm170) REVERT: M 333 ASN cc_start: 0.8805 (t0) cc_final: 0.8551 (t0) REVERT: M 397 ASN cc_start: 0.8700 (p0) cc_final: 0.8373 (p0) REVERT: M 398 MET cc_start: 0.7736 (tpp) cc_final: 0.7380 (ttt) REVERT: M 402 VAL cc_start: 0.8416 (OUTLIER) cc_final: 0.7800 (p) REVERT: M 409 HIS cc_start: 0.7819 (t-90) cc_final: 0.7512 (t-90) REVERT: M 417 TRP cc_start: 0.8213 (m-10) cc_final: 0.7811 (m-10) REVERT: M 441 GLN cc_start: 0.8533 (tm-30) cc_final: 0.8247 (tm-30) REVERT: M 442 ARG cc_start: 0.8543 (ttp-170) cc_final: 0.8283 (ttp-110) REVERT: M 474 TYR cc_start: 0.8232 (m-80) cc_final: 0.7943 (m-10) REVERT: M 479 ARG cc_start: 0.8524 (ttm170) cc_final: 0.7890 (ttp80) REVERT: M 486 ASP cc_start: 0.8038 (m-30) cc_final: 0.7573 (m-30) REVERT: M 490 GLU cc_start: 0.8718 (mm-30) cc_final: 0.8358 (mm-30) REVERT: M 513 ARG cc_start: 0.7908 (ttt-90) cc_final: 0.7049 (tpp80) REVERT: M 568 ARG cc_start: 0.8347 (ptm-80) cc_final: 0.7796 (tmm-80) REVERT: M 580 GLU cc_start: 0.6984 (pm20) cc_final: 0.6428 (pm20) REVERT: N 54 ASP cc_start: 0.8402 (t0) cc_final: 0.8198 (t0) REVERT: N 62 ARG cc_start: 0.8938 (ttm170) cc_final: 0.8101 (ttp80) REVERT: O 22 ASN cc_start: 0.8387 (m110) cc_final: 0.7553 (m-40) REVERT: O 59 ARG cc_start: 0.7414 (tpp-160) cc_final: 0.7057 (tpp-160) REVERT: O 63 GLN cc_start: 0.6955 (mt0) cc_final: 0.6661 (mt0) REVERT: 1 1 MET cc_start: 0.6172 (OUTLIER) cc_final: 0.5034 (tmm) REVERT: 1 30 ASP cc_start: 0.7960 (t0) cc_final: 0.7358 (t70) REVERT: 1 39 LYS cc_start: 0.7866 (ttpp) cc_final: 0.7603 (ttmm) REVERT: 1 52 LEU cc_start: 0.7922 (mt) cc_final: 0.7568 (mt) REVERT: 1 57 MET cc_start: 0.8786 (tpp) cc_final: 0.8497 (tpp) REVERT: 1 69 HIS cc_start: 0.7696 (OUTLIER) cc_final: 0.7459 (m170) REVERT: 1 99 ARG cc_start: 0.8363 (tpt90) cc_final: 0.7939 (mmm-85) REVERT: 1 121 ASP cc_start: 0.6823 (t70) cc_final: 0.6622 (t0) REVERT: 1 160 LYS cc_start: 0.7575 (mttp) cc_final: 0.6847 (pttm) REVERT: 1 177 ASN cc_start: 0.7580 (t0) cc_final: 0.7327 (t0) REVERT: 1 182 LYS cc_start: 0.8201 (mmtt) cc_final: 0.7858 (mmmt) REVERT: 1 198 ASN cc_start: 0.7928 (m-40) cc_final: 0.7711 (m-40) REVERT: 1 203 LEU cc_start: 0.8063 (tp) cc_final: 0.7756 (tt) REVERT: 1 217 TRP cc_start: 0.7538 (t-100) cc_final: 0.7198 (t-100) REVERT: 1 218 GLU cc_start: 0.8410 (mm-30) cc_final: 0.8151 (mm-30) REVERT: 1 230 GLU cc_start: 0.9252 (tm-30) cc_final: 0.8549 (tm-30) REVERT: 1 233 LYS cc_start: 0.8431 (tttp) cc_final: 0.8121 (ttpp) REVERT: 1 240 ARG cc_start: 0.7802 (tpt90) cc_final: 0.7501 (tpt90) REVERT: 1 274 ASP cc_start: 0.8380 (p0) cc_final: 0.8077 (p0) REVERT: R 60 PHE cc_start: 0.8957 (m-80) cc_final: 0.8430 (m-80) REVERT: S 60 PHE cc_start: 0.8516 (m-80) cc_final: 0.8048 (m-80) REVERT: S 61 LYS cc_start: 0.8435 (mttt) cc_final: 0.8044 (mtmt) REVERT: S 72 ARG cc_start: 0.8000 (mmt-90) cc_final: 0.7013 (mmm-85) REVERT: T 67 MET cc_start: 0.8575 (mmm) cc_final: 0.7797 (mmm) REVERT: i 26 LEU cc_start: 0.6543 (OUTLIER) cc_final: 0.6311 (tt) REVERT: i 37 HIS cc_start: 0.8007 (t70) cc_final: 0.7777 (t70) REVERT: i 56 ASP cc_start: 0.8473 (t0) cc_final: 0.7982 (t0) REVERT: i 67 MET cc_start: 0.8921 (OUTLIER) cc_final: 0.8476 (mmp) REVERT: j 63 ASP cc_start: 0.8820 (t70) cc_final: 0.8497 (t70) REVERT: a 155 GLU cc_start: 0.5241 (mm-30) cc_final: 0.4802 (tp30) REVERT: a 223 MET cc_start: 0.8693 (tmm) cc_final: 0.8192 (tmm) REVERT: a 373 ARG cc_start: 0.8009 (ttp80) cc_final: 0.7706 (tpp80) REVERT: a 382 LYS cc_start: 0.8858 (mtpt) cc_final: 0.8307 (mtpp) REVERT: a 390 ASP cc_start: 0.8195 (p0) cc_final: 0.7816 (p0) REVERT: a 417 ASN cc_start: 0.8226 (OUTLIER) cc_final: 0.7725 (p0) REVERT: a 421 ARG cc_start: 0.6019 (ptt90) cc_final: 0.3574 (mmm160) REVERT: a 456 GLU cc_start: 0.7870 (tp30) cc_final: 0.7227 (tp30) REVERT: a 480 GLU cc_start: 0.7278 (mp0) cc_final: 0.6568 (mp0) REVERT: a 497 HIS cc_start: 0.8063 (t-90) cc_final: 0.7848 (t-170) REVERT: a 533 LEU cc_start: 0.9407 (mt) cc_final: 0.9192 (mm) REVERT: a 560 ASN cc_start: 0.9043 (m-40) cc_final: 0.8771 (m-40) REVERT: a 580 GLU cc_start: 0.8696 (tm-30) cc_final: 0.8383 (tm-30) REVERT: a 583 ARG cc_start: 0.7876 (ttm-80) cc_final: 0.6374 (ttt180) REVERT: a 592 GLU cc_start: 0.7807 (pm20) cc_final: 0.7531 (pm20) REVERT: a 595 ARG cc_start: 0.8004 (mtm110) cc_final: 0.7427 (ttp-110) REVERT: a 620 ASN cc_start: 0.8432 (m-40) cc_final: 0.8010 (m-40) REVERT: a 624 PHE cc_start: 0.9079 (t80) cc_final: 0.8573 (t80) REVERT: a 651 TYR cc_start: 0.8760 (t80) cc_final: 0.8442 (t80) REVERT: a 697 GLN cc_start: 0.7863 (pt0) cc_final: 0.7385 (mp10) REVERT: a 771 TYR cc_start: 0.8401 (t80) cc_final: 0.8145 (t80) REVERT: a 777 GLU cc_start: 0.7882 (tp30) cc_final: 0.7588 (tp30) REVERT: a 941 ARG cc_start: 0.8783 (OUTLIER) cc_final: 0.8171 (ptp-110) REVERT: a 955 ASP cc_start: 0.8701 (t0) cc_final: 0.7936 (t0) REVERT: a 1025 LYS cc_start: 0.8899 (mttt) cc_final: 0.8462 (ttmm) REVERT: a 1068 GLU cc_start: 0.7813 (tp30) cc_final: 0.7525 (tp30) REVERT: a 1126 GLU cc_start: 0.8557 (tp30) cc_final: 0.8228 (tp30) REVERT: a 1156 MET cc_start: 0.8652 (ttt) cc_final: 0.8299 (ttm) REVERT: a 1175 ILE cc_start: 0.9472 (mm) cc_final: 0.9132 (mm) REVERT: a 1225 PHE cc_start: 0.7701 (m-10) cc_final: 0.7432 (m-80) REVERT: a 1238 CYS cc_start: 0.8097 (m) cc_final: 0.7608 (p) REVERT: a 1287 LEU cc_start: 0.8594 (mt) cc_final: 0.7833 (tt) REVERT: A 45 ARG cc_start: 0.4034 (mmp-170) cc_final: 0.3037 (mmp-170) REVERT: A 85 LYS cc_start: 0.3405 (tptt) cc_final: 0.3136 (tptp) REVERT: A 91 MET cc_start: 0.7771 (ttm) cc_final: 0.6921 (tpt) REVERT: A 96 GLN cc_start: 0.8152 (mm-40) cc_final: 0.7836 (mm-40) REVERT: A 166 ASN cc_start: 0.8129 (m-40) cc_final: 0.7225 (t0) REVERT: A 234 ARG cc_start: 0.7428 (tpp80) cc_final: 0.7149 (tpp80) REVERT: A 251 THR cc_start: 0.8890 (m) cc_final: 0.8456 (p) REVERT: A 369 MET cc_start: 0.8486 (mtp) cc_final: 0.8245 (mtm) REVERT: A 382 LYS cc_start: 0.8437 (ttpp) cc_final: 0.8094 (tppt) REVERT: A 438 GLN cc_start: 0.8154 (mm-40) cc_final: 0.7620 (mp10) REVERT: A 451 HIS cc_start: 0.8234 (t70) cc_final: 0.7528 (t-90) REVERT: A 558 ILE cc_start: 0.8886 (tt) cc_final: 0.8630 (tp) REVERT: A 572 GLU cc_start: 0.6274 (tm-30) cc_final: 0.5958 (tm-30) REVERT: A 577 GLU cc_start: 0.8465 (mm-30) cc_final: 0.8265 (mm-30) REVERT: A 592 GLU cc_start: 0.7618 (tp30) cc_final: 0.7372 (tp30) REVERT: A 671 LEU cc_start: 0.8170 (OUTLIER) cc_final: 0.7889 (tt) REVERT: A 701 GLU cc_start: 0.8789 (tt0) cc_final: 0.8511 (tt0) REVERT: A 771 TYR cc_start: 0.8076 (t80) cc_final: 0.7703 (t80) REVERT: A 777 GLU cc_start: 0.7853 (pt0) cc_final: 0.7470 (pt0) REVERT: A 850 ARG cc_start: 0.8806 (mtt180) cc_final: 0.8441 (ttm110) REVERT: A 856 MET cc_start: 0.9010 (mtm) cc_final: 0.8209 (mtp) REVERT: A 859 GLU cc_start: 0.8263 (tm-30) cc_final: 0.8042 (tt0) REVERT: A 878 GLU cc_start: 0.8523 (tp30) cc_final: 0.8098 (tp30) REVERT: A 896 ARG cc_start: 0.7832 (ttm-80) cc_final: 0.7182 (mtm-85) REVERT: A 909 ASP cc_start: 0.8095 (p0) cc_final: 0.7668 (p0) REVERT: A 1098 TYR cc_start: 0.7470 (t80) cc_final: 0.7115 (t80) REVERT: A 1112 ASP cc_start: 0.8251 (OUTLIER) cc_final: 0.8005 (p0) REVERT: A 1115 ARG cc_start: 0.7775 (mtp180) cc_final: 0.7444 (mtp85) REVERT: A 1199 MET cc_start: 0.6781 (tpp) cc_final: 0.6447 (tpp) REVERT: A 1276 LYS cc_start: 0.8720 (ptpt) cc_final: 0.8315 (pttp) REVERT: A 1284 GLU cc_start: 0.7318 (tm-30) cc_final: 0.7008 (tm-30) REVERT: A 1308 GLU cc_start: 0.8501 (tp30) cc_final: 0.7566 (tp30) REVERT: A 1355 VAL cc_start: 0.9152 (t) cc_final: 0.8753 (p) REVERT: B 56 THR cc_start: 0.8239 (p) cc_final: 0.8019 (p) REVERT: B 60 ARG cc_start: 0.8107 (tpp-160) cc_final: 0.7684 (mtp85) REVERT: B 83 LEU cc_start: 0.7306 (OUTLIER) cc_final: 0.6801 (pp) REVERT: B 157 MET cc_start: 0.7867 (ttm) cc_final: 0.7427 (tpt) REVERT: B 186 LYS cc_start: 0.7506 (mtpt) cc_final: 0.7299 (ttpp) REVERT: B 214 ASN cc_start: 0.8720 (m110) cc_final: 0.8179 (m110) REVERT: B 240 LEU cc_start: 0.8331 (tp) cc_final: 0.8071 (tp) REVERT: B 252 ASP cc_start: 0.8036 (OUTLIER) cc_final: 0.7742 (p0) REVERT: B 357 MET cc_start: 0.8441 (mtt) cc_final: 0.8106 (mtt) REVERT: B 386 GLU cc_start: 0.7446 (mp0) cc_final: 0.7059 (mp0) REVERT: B 405 ARG cc_start: 0.8478 (mtt180) cc_final: 0.7406 (mmt180) REVERT: B 441 ASP cc_start: 0.7845 (t0) cc_final: 0.7510 (t0) REVERT: B 461 LEU cc_start: 0.8417 (tp) cc_final: 0.8159 (tp) REVERT: B 467 ARG cc_start: 0.8749 (tpp-160) cc_final: 0.8236 (ttt-90) REVERT: B 482 ARG cc_start: 0.8773 (tpp-160) cc_final: 0.8505 (tpp80) REVERT: B 493 ARG cc_start: 0.8691 (mtp-110) cc_final: 0.8444 (mtm110) REVERT: B 503 ARG cc_start: 0.8219 (ttp80) cc_final: 0.7763 (ttp80) REVERT: B 512 MET cc_start: 0.7968 (ttm) cc_final: 0.7630 (mtt) REVERT: B 520 ASP cc_start: 0.8711 (t70) cc_final: 0.8439 (m-30) REVERT: B 537 PHE cc_start: 0.7899 (m-80) cc_final: 0.7625 (m-80) REVERT: B 577 GLU cc_start: 0.8976 (tm-30) cc_final: 0.8632 (tm-30) REVERT: B 694 ASN cc_start: 0.9243 (t0) cc_final: 0.8868 (t0) REVERT: B 735 ASP cc_start: 0.7704 (t70) cc_final: 0.7413 (p0) REVERT: B 736 ARG cc_start: 0.8228 (mtm-85) cc_final: 0.7920 (mtm-85) REVERT: B 760 MET cc_start: 0.8059 (ttp) cc_final: 0.7766 (ttp) REVERT: B 764 GLU cc_start: 0.8630 (tp30) cc_final: 0.8181 (tp30) REVERT: B 786 LEU cc_start: 0.8610 (mt) cc_final: 0.8349 (mt) REVERT: B 814 ARG cc_start: 0.8382 (mmm160) cc_final: 0.7765 (mtp85) REVERT: B 844 ASP cc_start: 0.6691 (OUTLIER) cc_final: 0.5342 (t70) REVERT: B 856 MET cc_start: 0.8704 (ttm) cc_final: 0.8443 (ttm) REVERT: B 909 ASP cc_start: 0.8560 (p0) cc_final: 0.8015 (p0) REVERT: B 957 LYS cc_start: 0.9038 (tttm) cc_final: 0.8765 (tptm) REVERT: B 1011 MET cc_start: 0.9162 (mtp) cc_final: 0.8834 (mtp) REVERT: B 1023 GLN cc_start: 0.7581 (mt0) cc_final: 0.6652 (mp10) REVERT: B 1080 ASN cc_start: 0.8257 (t0) cc_final: 0.7777 (t0) REVERT: B 1112 ASP cc_start: 0.8970 (p0) cc_final: 0.8725 (p0) REVERT: B 1123 ARG cc_start: 0.8200 (mtm-85) cc_final: 0.7647 (mtm-85) REVERT: B 1146 GLU cc_start: 0.8932 (pm20) cc_final: 0.8522 (pm20) REVERT: B 1153 PHE cc_start: 0.7710 (m-80) cc_final: 0.7438 (m-80) REVERT: B 1181 MET cc_start: 0.8462 (ttt) cc_final: 0.8199 (ttt) REVERT: B 1216 ASP cc_start: 0.7834 (t0) cc_final: 0.7597 (t0) REVERT: B 1241 ASP cc_start: 0.8912 (t0) cc_final: 0.8362 (t0) REVERT: B 1247 ARG cc_start: 0.8327 (ttp-170) cc_final: 0.7874 (ttp-170) REVERT: B 1250 GLU cc_start: 0.8039 (mm-30) cc_final: 0.7390 (mm-30) REVERT: B 1251 ARG cc_start: 0.8163 (mtt90) cc_final: 0.7658 (mmt90) REVERT: B 1319 GLN cc_start: 0.8647 (mm-40) cc_final: 0.8394 (mm-40) REVERT: B 1324 ILE cc_start: 0.9371 (tp) cc_final: 0.8972 (tt) REVERT: B 1354 TYR cc_start: 0.8733 (p90) cc_final: 0.8385 (p90) REVERT: C 60 ARG cc_start: 0.8771 (ptp-170) cc_final: 0.8043 (mpt180) REVERT: C 62 GLU cc_start: 0.8506 (tp30) cc_final: 0.8135 (tp30) REVERT: C 121 GLU cc_start: 0.7918 (pt0) cc_final: 0.7623 (mt-10) REVERT: C 169 ASP cc_start: 0.9370 (t0) cc_final: 0.8816 (t70) REVERT: C 171 MET cc_start: 0.8817 (mmm) cc_final: 0.8554 (mmm) REVERT: C 198 GLU cc_start: 0.7726 (mt-10) cc_final: 0.7177 (mt-10) REVERT: C 204 ARG cc_start: 0.8123 (mtm-85) cc_final: 0.7778 (mtm-85) REVERT: C 211 GLN cc_start: 0.8127 (mp10) cc_final: 0.7816 (mp10) REVERT: C 217 GLN cc_start: 0.8359 (tm-30) cc_final: 0.7609 (tm-30) REVERT: C 278 ASN cc_start: 0.8121 (p0) cc_final: 0.7774 (t0) REVERT: C 361 ARG cc_start: 0.8188 (mmm-85) cc_final: 0.7561 (mpt-90) REVERT: C 413 LYS cc_start: 0.8780 (mmtt) cc_final: 0.8174 (mttm) REVERT: C 447 LYS cc_start: 0.8709 (mmmt) cc_final: 0.8367 (mmmt) REVERT: C 456 GLU cc_start: 0.8436 (tt0) cc_final: 0.8010 (mt-10) REVERT: C 484 GLN cc_start: 0.7854 (tt0) cc_final: 0.7321 (mm-40) REVERT: C 608 GLU cc_start: 0.8264 (mt-10) cc_final: 0.7886 (mt-10) REVERT: C 651 TYR cc_start: 0.8538 (t80) cc_final: 0.8310 (t80) REVERT: C 748 HIS cc_start: 0.7145 (m-70) cc_final: 0.6694 (m-70) REVERT: C 753 ASP cc_start: 0.7371 (t0) cc_final: 0.7037 (t0) REVERT: C 795 ASN cc_start: 0.8050 (t0) cc_final: 0.7705 (t0) REVERT: C 813 TYR cc_start: 0.7901 (t80) cc_final: 0.7587 (t80) REVERT: C 820 MET cc_start: 0.9054 (mtt) cc_final: 0.8186 (mtt) REVERT: C 849 GLN cc_start: 0.9040 (pt0) cc_final: 0.8818 (pt0) REVERT: C 952 LEU cc_start: 0.9270 (tp) cc_final: 0.8900 (tp) REVERT: C 1016 SER cc_start: 0.8558 (OUTLIER) cc_final: 0.7933 (p) REVERT: C 1067 GLU cc_start: 0.7585 (tp30) cc_final: 0.7147 (tt0) REVERT: C 1106 MET cc_start: 0.8712 (mmm) cc_final: 0.8412 (tpp) REVERT: C 1203 ASP cc_start: 0.8445 (t70) cc_final: 0.7761 (t0) REVERT: C 1212 LYS cc_start: 0.8218 (ttmm) cc_final: 0.7938 (ttmt) REVERT: C 1232 TRP cc_start: 0.9246 (m-10) cc_final: 0.8700 (m-10) REVERT: C 1250 GLU cc_start: 0.8449 (mt-10) cc_final: 0.8096 (mt-10) REVERT: C 1262 CYS cc_start: 0.9080 (m) cc_final: 0.8738 (m) REVERT: C 1296 ASP cc_start: 0.8593 (t0) cc_final: 0.8062 (m-30) REVERT: C 1310 LEU cc_start: 0.8614 (mm) cc_final: 0.8360 (mm) REVERT: C 1312 GLU cc_start: 0.7477 (mp0) cc_final: 0.6496 (mp0) REVERT: C 1330 LEU cc_start: 0.8238 (mt) cc_final: 0.7914 (mt) REVERT: C 1334 GLU cc_start: 0.6941 (tm-30) cc_final: 0.6528 (tm-30) REVERT: C 1362 LEU cc_start: 0.9248 (pp) cc_final: 0.8535 (tt) REVERT: D 78 ILE cc_start: 0.7665 (mt) cc_final: 0.7433 (mp) REVERT: D 91 MET cc_start: 0.8898 (mtp) cc_final: 0.8634 (mtp) REVERT: D 130 GLU cc_start: 0.5158 (pt0) cc_final: 0.4818 (tt0) REVERT: D 252 ASP cc_start: 0.7994 (t0) cc_final: 0.7720 (t0) REVERT: D 403 GLU cc_start: 0.7803 (mp0) cc_final: 0.7182 (mp0) REVERT: D 422 ASN cc_start: 0.7705 (OUTLIER) cc_final: 0.7148 (t0) REVERT: D 438 GLN cc_start: 0.7664 (tt0) cc_final: 0.7308 (tt0) REVERT: D 502 ARG cc_start: 0.8412 (tpp80) cc_final: 0.7782 (tpp80) REVERT: D 510 ASN cc_start: 0.8360 (t0) cc_final: 0.7983 (t0) REVERT: D 514 GLN cc_start: 0.8732 (tp40) cc_final: 0.8231 (mm-40) REVERT: D 608 GLU cc_start: 0.7821 (mt-10) cc_final: 0.7111 (mt-10) REVERT: D 640 HIS cc_start: 0.7433 (m90) cc_final: 0.7126 (m90) REVERT: D 643 GLN cc_start: 0.8613 (tt0) cc_final: 0.8310 (mt0) REVERT: D 722 HIS cc_start: 0.8182 (m-70) cc_final: 0.7978 (m170) REVERT: D 760 MET cc_start: 0.7033 (OUTLIER) cc_final: 0.6794 (mmt) REVERT: D 777 GLU cc_start: 0.8407 (tm-30) cc_final: 0.7692 (tm-30) REVERT: D 982 GLU cc_start: 0.8254 (tp30) cc_final: 0.7776 (tp30) REVERT: D 1006 MET cc_start: 0.7971 (tpp) cc_final: 0.7314 (mmm) REVERT: D 1015 ILE cc_start: 0.8108 (pt) cc_final: 0.7903 (pt) REVERT: D 1020 LEU cc_start: 0.8143 (OUTLIER) cc_final: 0.7695 (mm) REVERT: D 1069 ARG cc_start: 0.3589 (mmm160) cc_final: 0.2704 (mtp85) REVERT: D 1075 TYR cc_start: 0.7751 (m-80) cc_final: 0.7103 (m-10) REVERT: D 1101 ARG cc_start: 0.7437 (mtm110) cc_final: 0.6698 (ttt180) REVERT: D 1126 GLU cc_start: 0.8929 (mm-30) cc_final: 0.8209 (mm-30) REVERT: D 1129 ARG cc_start: 0.8311 (mtp85) cc_final: 0.7963 (mtp-110) REVERT: D 1138 GLU cc_start: 0.8382 (pt0) cc_final: 0.8041 (pt0) REVERT: D 1150 MET cc_start: 0.7215 (tpp) cc_final: 0.6648 (tpp) REVERT: D 1153 PHE cc_start: 0.6887 (t80) cc_final: 0.6482 (t80) REVERT: D 1173 GLU cc_start: 0.7705 (mm-30) cc_final: 0.7300 (mm-30) REVERT: D 1200 LEU cc_start: 0.8462 (mp) cc_final: 0.8247 (tt) REVERT: D 1232 TRP cc_start: 0.9248 (m-10) cc_final: 0.8790 (m-10) REVERT: D 1277 THR cc_start: 0.7783 (m) cc_final: 0.7248 (p) REVERT: D 1280 LYS cc_start: 0.8188 (mtpp) cc_final: 0.7313 (mptt) REVERT: D 1308 GLU cc_start: 0.8158 (mm-30) cc_final: 0.7905 (mm-30) REVERT: D 1311 ILE cc_start: 0.7566 (mt) cc_final: 0.7363 (mp) REVERT: D 1330 LEU cc_start: 0.7542 (OUTLIER) cc_final: 0.6739 (mt) REVERT: D 1334 GLU cc_start: 0.8399 (mm-30) cc_final: 0.7321 (mt-10) REVERT: D 1353 ASN cc_start: 0.8819 (m-40) cc_final: 0.8498 (m110) REVERT: Y 33 GLU cc_start: 0.4570 (OUTLIER) cc_final: 0.3812 (tt0) REVERT: Y 41 ASP cc_start: -0.0232 (p0) cc_final: -0.0845 (m-30) REVERT: Y 91 MET cc_start: 0.8165 (mtp) cc_final: 0.7844 (mtm) REVERT: Y 157 MET cc_start: 0.7345 (ttm) cc_final: 0.6861 (tmm) REVERT: Y 171 MET cc_start: 0.8882 (mmm) cc_final: 0.8562 (mmm) REVERT: Y 181 GLN cc_start: 0.8763 (tp40) cc_final: 0.8213 (tt0) REVERT: Y 415 LYS cc_start: 0.9024 (ttpp) cc_final: 0.8482 (ttpp) REVERT: Y 418 ASP cc_start: 0.8631 (t0) cc_final: 0.8095 (t0) REVERT: Y 439 LYS cc_start: 0.9478 (ttmt) cc_final: 0.9016 (ttpp) REVERT: Y 475 MET cc_start: 0.4967 (mmt) cc_final: 0.4710 (mtt) REVERT: Y 504 GLU cc_start: 0.8199 (tp30) cc_final: 0.7479 (tp30) REVERT: Y 512 MET cc_start: 0.7732 (mtm) cc_final: 0.7246 (mtt) REVERT: Y 520 ASP cc_start: 0.9096 (t0) cc_final: 0.8534 (t0) REVERT: Y 538 ASP cc_start: 0.7145 (t0) cc_final: 0.6484 (t0) REVERT: Y 543 GLN cc_start: 0.7958 (tm-30) cc_final: 0.7570 (tp-100) REVERT: Y 577 GLU cc_start: 0.8897 (tp30) cc_final: 0.8403 (tp30) REVERT: Y 583 ARG cc_start: 0.7783 (ttm170) cc_final: 0.7303 (ttt180) REVERT: Y 614 ASP cc_start: 0.8838 (t0) cc_final: 0.8509 (t0) REVERT: Y 633 ARG cc_start: 0.8241 (mtm-85) cc_final: 0.7924 (ttp-110) REVERT: Y 637 ASN cc_start: 0.8183 (t0) cc_final: 0.7577 (t0) REVERT: Y 646 VAL cc_start: 0.9390 (m) cc_final: 0.9021 (p) REVERT: Y 661 LEU cc_start: 0.9018 (mt) cc_final: 0.8734 (mt) REVERT: Y 694 ASN cc_start: 0.9271 (OUTLIER) cc_final: 0.8715 (p0) REVERT: Y 769 ASP cc_start: 0.8547 (OUTLIER) cc_final: 0.6794 (p0) REVERT: Y 770 ASP cc_start: 0.8449 (m-30) cc_final: 0.8228 (m-30) REVERT: Y 862 GLU cc_start: 0.7207 (tt0) cc_final: 0.6856 (tt0) REVERT: Y 874 GLN cc_start: 0.7155 (tt0) cc_final: 0.6860 (tt0) REVERT: Y 932 GLU cc_start: 0.7615 (tm-30) cc_final: 0.7321 (tm-30) REVERT: Y 962 GLU cc_start: 0.8584 (tp30) cc_final: 0.8153 (tp30) REVERT: Y 965 HIS cc_start: 0.2857 (m-70) cc_final: 0.1469 (p90) REVERT: Y 966 TYR cc_start: 0.6664 (OUTLIER) cc_final: 0.5438 (m-10) REVERT: Y 1006 MET cc_start: 0.9154 (mmm) cc_final: 0.8727 (mmm) REVERT: Y 1025 LYS cc_start: 0.8823 (mttt) cc_final: 0.8379 (mtpt) REVERT: Y 1067 GLU cc_start: 0.5505 (mt-10) cc_final: 0.5274 (pt0) REVERT: Y 1086 MET cc_start: 0.8281 (mtp) cc_final: 0.7576 (mtp) REVERT: Y 1106 MET cc_start: 0.8338 (mpp) cc_final: 0.7941 (mtm) REVERT: Y 1126 GLU cc_start: 0.8192 (tp30) cc_final: 0.7762 (tp30) REVERT: Y 1159 ARG cc_start: 0.7878 (mmm-85) cc_final: 0.7505 (mmp80) REVERT: Y 1181 MET cc_start: 0.8020 (ppp) cc_final: 0.7485 (ppp) REVERT: Y 1241 ASP cc_start: 0.8157 (t0) cc_final: 0.7947 (t0) REVERT: Y 1333 MET cc_start: 0.8580 (tpp) cc_final: 0.8093 (tpp) REVERT: Y 1348 GLU cc_start: 0.7001 (mm-30) cc_final: 0.6504 (mm-30) REVERT: Z 29 GLU cc_start: 0.7501 (mm-30) cc_final: 0.7179 (tp30) REVERT: Z 30 GLU cc_start: 0.8689 (tt0) cc_final: 0.8368 (mm-30) REVERT: Z 31 MET cc_start: 0.8957 (ttt) cc_final: 0.8669 (ttt) REVERT: Z 33 GLU cc_start: 0.8386 (mp0) cc_final: 0.8130 (mm-30) REVERT: Z 122 LYS cc_start: 0.8492 (mppt) cc_final: 0.8106 (mmtm) REVERT: Z 248 GLU cc_start: 0.8564 (OUTLIER) cc_final: 0.7502 (mt-10) REVERT: Z 257 ASN cc_start: 0.7350 (t0) cc_final: 0.6692 (t0) REVERT: Z 273 MET cc_start: 0.8620 (ttp) cc_final: 0.8245 (ttp) REVERT: Z 280 MET cc_start: 0.9009 (mmt) cc_final: 0.8667 (mmt) REVERT: Z 284 MET cc_start: 0.8306 (mtp) cc_final: 0.7995 (mtp) REVERT: Z 294 GLU cc_start: 0.7879 (tt0) cc_final: 0.7114 (tp30) REVERT: Z 350 HIS cc_start: 0.6932 (m-70) cc_final: 0.6657 (m-70) REVERT: Z 355 LEU cc_start: 0.7886 (OUTLIER) cc_final: 0.7435 (pp) REVERT: Z 371 ASN cc_start: 0.8828 (OUTLIER) cc_final: 0.8601 (p0) REVERT: Z 382 LYS cc_start: 0.8844 (tttt) cc_final: 0.8618 (tttm) REVERT: Z 404 ASP cc_start: 0.7787 (t0) cc_final: 0.7437 (t0) REVERT: Z 415 LYS cc_start: 0.8579 (tmtt) cc_final: 0.7855 (tptt) REVERT: Z 438 GLN cc_start: 0.8270 (tt0) cc_final: 0.7901 (tt0) REVERT: Z 511 GLU cc_start: 0.8632 (tt0) cc_final: 0.8180 (tt0) REVERT: Z 514 GLN cc_start: 0.8086 (mt0) cc_final: 0.7765 (mm-40) REVERT: Z 592 GLU cc_start: 0.8106 (pm20) cc_final: 0.7465 (tp30) REVERT: Z 595 ARG cc_start: 0.7719 (OUTLIER) cc_final: 0.7296 (ttm-80) REVERT: Z 620 ASN cc_start: 0.8506 (t0) cc_final: 0.7802 (t0) REVERT: Z 627 ILE cc_start: 0.8411 (mm) cc_final: 0.7934 (mt) REVERT: Z 682 ARG cc_start: 0.8175 (tpp80) cc_final: 0.7710 (ttm-80) REVERT: Z 767 PHE cc_start: 0.8782 (m-10) cc_final: 0.8555 (m-10) REVERT: Z 777 GLU cc_start: 0.8501 (tt0) cc_final: 0.7978 (pt0) REVERT: Z 786 LEU cc_start: 0.8279 (mt) cc_final: 0.7963 (mt) REVERT: Z 793 THR cc_start: 0.8883 (p) cc_final: 0.8667 (p) REVERT: Z 796 ARG cc_start: 0.8682 (mpt180) cc_final: 0.8219 (mmt90) REVERT: Z 856 MET cc_start: 0.8741 (ttm) cc_final: 0.8466 (ttm) REVERT: Z 859 GLU cc_start: 0.7621 (mp0) cc_final: 0.7109 (mp0) REVERT: Z 862 GLU cc_start: 0.8713 (tm-30) cc_final: 0.8300 (tm-30) REVERT: Z 885 PHE cc_start: 0.8868 (m-80) cc_final: 0.8666 (m-80) REVERT: Z 895 VAL cc_start: 0.8758 (t) cc_final: 0.8520 (t) REVERT: Z 958 ARG cc_start: 0.8504 (mtm110) cc_final: 0.8222 (mtm110) REVERT: Z 1043 GLU cc_start: 0.7319 (tm-30) cc_final: 0.7080 (tm-30) REVERT: Z 1129 ARG cc_start: 0.8226 (mtt90) cc_final: 0.7900 (ttm-80) REVERT: Z 1200 LEU cc_start: 0.8268 (mt) cc_final: 0.7988 (mp) REVERT: Z 1206 ASP cc_start: 0.8410 (t0) cc_final: 0.7778 (t0) REVERT: Z 1212 LYS cc_start: 0.8080 (mtpt) cc_final: 0.7869 (mtpt) REVERT: Z 1312 GLU cc_start: 0.7897 (mp0) cc_final: 0.7327 (mp0) REVERT: Z 1333 MET cc_start: 0.9125 (tpp) cc_final: 0.8710 (tpp) REVERT: Z 1338 LYS cc_start: 0.8632 (mtpt) cc_final: 0.8297 (mtpp) outliers start: 555 outliers final: 380 residues processed: 3231 average time/residue: 0.9499 time to fit residues: 5324.7171 Evaluate side-chains 3176 residues out of total 10859 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 411 poor density : 2765 time to evaluate : 8.334 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain x residue 3 LEU Chi-restraints excluded: chain x residue 29 VAL Chi-restraints excluded: chain x residue 52 LEU Chi-restraints excluded: chain x residue 58 LEU Chi-restraints excluded: chain x residue 73 LEU Chi-restraints excluded: chain x residue 76 VAL Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 126 GLU Chi-restraints excluded: chain x residue 135 LEU Chi-restraints excluded: chain x residue 167 ILE Chi-restraints excluded: chain x residue 174 VAL Chi-restraints excluded: chain x residue 181 VAL Chi-restraints excluded: chain x residue 210 ILE Chi-restraints excluded: chain x residue 220 LEU Chi-restraints excluded: chain x residue 246 ASP Chi-restraints excluded: chain h residue 17 SER Chi-restraints excluded: chain h residue 46 LEU Chi-restraints excluded: chain h residue 50 GLN Chi-restraints excluded: chain h residue 76 VAL Chi-restraints excluded: chain h residue 95 LEU Chi-restraints excluded: chain h residue 212 SER Chi-restraints excluded: chain h residue 231 LEU Chi-restraints excluded: chain h residue 247 VAL Chi-restraints excluded: chain h residue 252 THR Chi-restraints excluded: chain I residue 14 HIS Chi-restraints excluded: chain I residue 79 ASN Chi-restraints excluded: chain I residue 163 GLU Chi-restraints excluded: chain I residue 169 VAL Chi-restraints excluded: chain I residue 175 ILE Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 203 SER Chi-restraints excluded: chain I residue 241 LEU Chi-restraints excluded: chain I residue 269 SER Chi-restraints excluded: chain I residue 273 VAL Chi-restraints excluded: chain I residue 289 THR Chi-restraints excluded: chain I residue 292 ASP Chi-restraints excluded: chain H residue 2233 GLN Chi-restraints excluded: chain n residue 28 VAL Chi-restraints excluded: chain n residue 70 LEU Chi-restraints excluded: chain n residue 85 VAL Chi-restraints excluded: chain n residue 87 THR Chi-restraints excluded: chain n residue 109 CYS Chi-restraints excluded: chain n residue 134 LEU Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain n residue 216 MET Chi-restraints excluded: chain n residue 259 VAL Chi-restraints excluded: chain o residue 54 HIS Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain o residue 151 LEU Chi-restraints excluded: chain o residue 157 SER Chi-restraints excluded: chain o residue 161 SER Chi-restraints excluded: chain o residue 163 GLU Chi-restraints excluded: chain o residue 175 ILE Chi-restraints excluded: chain o residue 199 THR Chi-restraints excluded: chain o residue 205 SER Chi-restraints excluded: chain o residue 226 ASP Chi-restraints excluded: chain o residue 231 LEU Chi-restraints excluded: chain g residue 204 VAL Chi-restraints excluded: chain g residue 235 ILE Chi-restraints excluded: chain g residue 247 VAL Chi-restraints excluded: chain m residue 35 VAL Chi-restraints excluded: chain m residue 98 THR Chi-restraints excluded: chain m residue 102 LEU Chi-restraints excluded: chain m residue 178 THR Chi-restraints excluded: chain m residue 190 VAL Chi-restraints excluded: chain m residue 243 LEU Chi-restraints excluded: chain m residue 247 VAL Chi-restraints excluded: chain m residue 280 SER Chi-restraints excluded: chain M residue 2 GLU Chi-restraints excluded: chain M residue 18 ASP Chi-restraints excluded: chain M residue 32 LEU Chi-restraints excluded: chain M residue 64 ASP Chi-restraints excluded: chain M residue 115 THR Chi-restraints excluded: chain M residue 122 VAL Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain M residue 146 THR Chi-restraints excluded: chain M residue 361 ILE Chi-restraints excluded: chain M residue 364 GLU Chi-restraints excluded: chain M residue 371 VAL Chi-restraints excluded: chain M residue 402 VAL Chi-restraints excluded: chain M residue 420 VAL Chi-restraints excluded: chain M residue 482 ARG Chi-restraints excluded: chain M residue 501 LEU Chi-restraints excluded: chain M residue 545 VAL Chi-restraints excluded: chain N residue 35 LEU Chi-restraints excluded: chain O residue 24 LEU Chi-restraints excluded: chain O residue 68 LEU Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 68 PHE Chi-restraints excluded: chain 1 residue 69 HIS Chi-restraints excluded: chain 1 residue 144 LEU Chi-restraints excluded: chain 1 residue 145 VAL Chi-restraints excluded: chain 1 residue 157 VAL Chi-restraints excluded: chain 1 residue 225 LEU Chi-restraints excluded: chain 1 residue 253 ILE Chi-restraints excluded: chain 1 residue 271 LEU Chi-restraints excluded: chain 1 residue 276 ASP Chi-restraints excluded: chain Q residue 27 GLU Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain R residue 48 THR Chi-restraints excluded: chain R residue 55 ASN Chi-restraints excluded: chain S residue 37 HIS Chi-restraints excluded: chain S residue 73 THR Chi-restraints excluded: chain i residue 26 LEU Chi-restraints excluded: chain i residue 64 LEU Chi-restraints excluded: chain i residue 65 LEU Chi-restraints excluded: chain i residue 67 MET Chi-restraints excluded: chain i residue 70 VAL Chi-restraints excluded: chain j residue 65 LEU Chi-restraints excluded: chain a residue 88 THR Chi-restraints excluded: chain a residue 95 VAL Chi-restraints excluded: chain a residue 111 GLN Chi-restraints excluded: chain a residue 148 LEU Chi-restraints excluded: chain a residue 149 ASP Chi-restraints excluded: chain a residue 154 VAL Chi-restraints excluded: chain a residue 230 LEU Chi-restraints excluded: chain a residue 231 ASN Chi-restraints excluded: chain a residue 239 VAL Chi-restraints excluded: chain a residue 255 LEU Chi-restraints excluded: chain a residue 272 VAL Chi-restraints excluded: chain a residue 324 ASP Chi-restraints excluded: chain a residue 343 SER Chi-restraints excluded: chain a residue 358 ASP Chi-restraints excluded: chain a residue 375 VAL Chi-restraints excluded: chain a residue 412 SER Chi-restraints excluded: chain a residue 417 ASN Chi-restraints excluded: chain a residue 419 THR Chi-restraints excluded: chain a residue 426 THR Chi-restraints excluded: chain a residue 440 ILE Chi-restraints excluded: chain a residue 495 ILE Chi-restraints excluded: chain a residue 515 ASP Chi-restraints excluded: chain a residue 541 HIS Chi-restraints excluded: chain a residue 552 CYS Chi-restraints excluded: chain a residue 602 THR Chi-restraints excluded: chain a residue 609 LEU Chi-restraints excluded: chain a residue 612 LEU Chi-restraints excluded: chain a residue 683 LEU Chi-restraints excluded: chain a residue 703 LEU Chi-restraints excluded: chain a residue 728 GLU Chi-restraints excluded: chain a residue 763 ASP Chi-restraints excluded: chain a residue 787 CYS Chi-restraints excluded: chain a residue 800 LEU Chi-restraints excluded: chain a residue 820 MET Chi-restraints excluded: chain a residue 857 LEU Chi-restraints excluded: chain a residue 916 VAL Chi-restraints excluded: chain a residue 935 LEU Chi-restraints excluded: chain a residue 937 VAL Chi-restraints excluded: chain a residue 941 ARG Chi-restraints excluded: chain a residue 960 VAL Chi-restraints excluded: chain a residue 989 SER Chi-restraints excluded: chain a residue 1008 LEU Chi-restraints excluded: chain a residue 1019 SER Chi-restraints excluded: chain a residue 1020 LEU Chi-restraints excluded: chain a residue 1022 LEU Chi-restraints excluded: chain a residue 1083 THR Chi-restraints excluded: chain a residue 1093 ASN Chi-restraints excluded: chain a residue 1094 THR Chi-restraints excluded: chain a residue 1113 LEU Chi-restraints excluded: chain a residue 1121 VAL Chi-restraints excluded: chain a residue 1147 THR Chi-restraints excluded: chain a residue 1148 ILE Chi-restraints excluded: chain a residue 1151 LEU Chi-restraints excluded: chain a residue 1164 THR Chi-restraints excluded: chain a residue 1173 GLU Chi-restraints excluded: chain a residue 1179 VAL Chi-restraints excluded: chain a residue 1224 THR Chi-restraints excluded: chain a residue 1251 ARG Chi-restraints excluded: chain a residue 1260 SER Chi-restraints excluded: chain a residue 1286 LEU Chi-restraints excluded: chain a residue 1303 CYS Chi-restraints excluded: chain a residue 1362 LEU Chi-restraints excluded: chain A residue 88 THR Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 148 LEU Chi-restraints excluded: chain A residue 161 LEU Chi-restraints excluded: chain A residue 193 VAL Chi-restraints excluded: chain A residue 244 THR Chi-restraints excluded: chain A residue 294 GLU Chi-restraints excluded: chain A residue 357 MET Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 397 VAL Chi-restraints excluded: chain A residue 495 ILE Chi-restraints excluded: chain A residue 545 ASN Chi-restraints excluded: chain A residue 556 ILE Chi-restraints excluded: chain A residue 593 THR Chi-restraints excluded: chain A residue 601 VAL Chi-restraints excluded: chain A residue 609 LEU Chi-restraints excluded: chain A residue 641 THR Chi-restraints excluded: chain A residue 671 LEU Chi-restraints excluded: chain A residue 751 VAL Chi-restraints excluded: chain A residue 768 VAL Chi-restraints excluded: chain A residue 779 THR Chi-restraints excluded: chain A residue 892 VAL Chi-restraints excluded: chain A residue 948 ILE Chi-restraints excluded: chain A residue 1044 VAL Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain A residue 1112 ASP Chi-restraints excluded: chain A residue 1127 VAL Chi-restraints excluded: chain A residue 1175 ILE Chi-restraints excluded: chain A residue 1183 VAL Chi-restraints excluded: chain A residue 1256 SER Chi-restraints excluded: chain A residue 1281 THR Chi-restraints excluded: chain A residue 1302 VAL Chi-restraints excluded: chain A residue 1366 MET Chi-restraints excluded: chain B residue 31 MET Chi-restraints excluded: chain B residue 53 ILE Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 202 LEU Chi-restraints excluded: chain B residue 252 ASP Chi-restraints excluded: chain B residue 262 THR Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 358 ASP Chi-restraints excluded: chain B residue 359 VAL Chi-restraints excluded: chain B residue 397 VAL Chi-restraints excluded: chain B residue 414 VAL Chi-restraints excluded: chain B residue 434 ASP Chi-restraints excluded: chain B residue 440 ILE Chi-restraints excluded: chain B residue 446 LEU Chi-restraints excluded: chain B residue 517 VAL Chi-restraints excluded: chain B residue 518 VAL Chi-restraints excluded: chain B residue 528 THR Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 640 HIS Chi-restraints excluded: chain B residue 678 VAL Chi-restraints excluded: chain B residue 698 LEU Chi-restraints excluded: chain B residue 703 LEU Chi-restraints excluded: chain B residue 732 VAL Chi-restraints excluded: chain B residue 804 LEU Chi-restraints excluded: chain B residue 844 ASP Chi-restraints excluded: chain B residue 934 SER Chi-restraints excluded: chain B residue 937 VAL Chi-restraints excluded: chain B residue 997 THR Chi-restraints excluded: chain B residue 1020 LEU Chi-restraints excluded: chain B residue 1034 LEU Chi-restraints excluded: chain B residue 1048 LEU Chi-restraints excluded: chain B residue 1056 SER Chi-restraints excluded: chain B residue 1286 LEU Chi-restraints excluded: chain B residue 1326 SER Chi-restraints excluded: chain B residue 1360 ILE Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain C residue 126 THR Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 176 ILE Chi-restraints excluded: chain C residue 224 LEU Chi-restraints excluded: chain C residue 270 SER Chi-restraints excluded: chain C residue 272 VAL Chi-restraints excluded: chain C residue 314 THR Chi-restraints excluded: chain C residue 344 LEU Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 375 VAL Chi-restraints excluded: chain C residue 388 ASN Chi-restraints excluded: chain C residue 414 VAL Chi-restraints excluded: chain C residue 441 ASP Chi-restraints excluded: chain C residue 515 ASP Chi-restraints excluded: chain C residue 517 VAL Chi-restraints excluded: chain C residue 518 VAL Chi-restraints excluded: chain C residue 538 ASP Chi-restraints excluded: chain C residue 558 ILE Chi-restraints excluded: chain C residue 602 THR Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 661 LEU Chi-restraints excluded: chain C residue 683 LEU Chi-restraints excluded: chain C residue 752 SER Chi-restraints excluded: chain C residue 754 VAL Chi-restraints excluded: chain C residue 761 ASP Chi-restraints excluded: chain C residue 777 GLU Chi-restraints excluded: chain C residue 786 LEU Chi-restraints excluded: chain C residue 800 LEU Chi-restraints excluded: chain C residue 804 LEU Chi-restraints excluded: chain C residue 870 THR Chi-restraints excluded: chain C residue 883 VAL Chi-restraints excluded: chain C residue 886 VAL Chi-restraints excluded: chain C residue 970 ASP Chi-restraints excluded: chain C residue 975 LEU Chi-restraints excluded: chain C residue 1016 SER Chi-restraints excluded: chain C residue 1035 THR Chi-restraints excluded: chain C residue 1044 VAL Chi-restraints excluded: chain C residue 1046 MET Chi-restraints excluded: chain C residue 1058 ILE Chi-restraints excluded: chain C residue 1108 VAL Chi-restraints excluded: chain C residue 1150 MET Chi-restraints excluded: chain C residue 1164 THR Chi-restraints excluded: chain C residue 1198 CYS Chi-restraints excluded: chain C residue 1297 THR Chi-restraints excluded: chain C residue 1325 LEU Chi-restraints excluded: chain D residue 82 ASP Chi-restraints excluded: chain D residue 86 LEU Chi-restraints excluded: chain D residue 88 THR Chi-restraints excluded: chain D residue 182 THR Chi-restraints excluded: chain D residue 183 LEU Chi-restraints excluded: chain D residue 322 LEU Chi-restraints excluded: chain D residue 388 ASN Chi-restraints excluded: chain D residue 389 VAL Chi-restraints excluded: chain D residue 414 VAL Chi-restraints excluded: chain D residue 422 ASN Chi-restraints excluded: chain D residue 440 ILE Chi-restraints excluded: chain D residue 518 VAL Chi-restraints excluded: chain D residue 519 THR Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 527 ILE Chi-restraints excluded: chain D residue 553 THR Chi-restraints excluded: chain D residue 602 THR Chi-restraints excluded: chain D residue 629 THR Chi-restraints excluded: chain D residue 685 THR Chi-restraints excluded: chain D residue 751 VAL Chi-restraints excluded: chain D residue 754 VAL Chi-restraints excluded: chain D residue 760 MET Chi-restraints excluded: chain D residue 766 LEU Chi-restraints excluded: chain D residue 857 LEU Chi-restraints excluded: chain D residue 873 LEU Chi-restraints excluded: chain D residue 883 VAL Chi-restraints excluded: chain D residue 909 ASP Chi-restraints excluded: chain D residue 931 ILE Chi-restraints excluded: chain D residue 934 SER Chi-restraints excluded: chain D residue 935 LEU Chi-restraints excluded: chain D residue 995 SER Chi-restraints excluded: chain D residue 1008 LEU Chi-restraints excluded: chain D residue 1020 LEU Chi-restraints excluded: chain D residue 1058 ILE Chi-restraints excluded: chain D residue 1063 ILE Chi-restraints excluded: chain D residue 1120 ASN Chi-restraints excluded: chain D residue 1203 ASP Chi-restraints excluded: chain D residue 1254 TYR Chi-restraints excluded: chain D residue 1264 GLN Chi-restraints excluded: chain D residue 1286 LEU Chi-restraints excluded: chain D residue 1296 ASP Chi-restraints excluded: chain D residue 1303 CYS Chi-restraints excluded: chain D residue 1330 LEU Chi-restraints excluded: chain Y residue 33 GLU Chi-restraints excluded: chain Y residue 56 THR Chi-restraints excluded: chain Y residue 61 LEU Chi-restraints excluded: chain Y residue 71 LEU Chi-restraints excluded: chain Y residue 82 ASP Chi-restraints excluded: chain Y residue 142 THR Chi-restraints excluded: chain Y residue 176 ILE Chi-restraints excluded: chain Y residue 213 SER Chi-restraints excluded: chain Y residue 226 THR Chi-restraints excluded: chain Y residue 229 LEU Chi-restraints excluded: chain Y residue 286 LEU Chi-restraints excluded: chain Y residue 307 LEU Chi-restraints excluded: chain Y residue 408 THR Chi-restraints excluded: chain Y residue 440 ILE Chi-restraints excluded: chain Y residue 508 THR Chi-restraints excluded: chain Y residue 517 VAL Chi-restraints excluded: chain Y residue 531 THR Chi-restraints excluded: chain Y residue 553 THR Chi-restraints excluded: chain Y residue 629 THR Chi-restraints excluded: chain Y residue 694 ASN Chi-restraints excluded: chain Y residue 720 VAL Chi-restraints excluded: chain Y residue 732 VAL Chi-restraints excluded: chain Y residue 768 VAL Chi-restraints excluded: chain Y residue 769 ASP Chi-restraints excluded: chain Y residue 806 THR Chi-restraints excluded: chain Y residue 864 VAL Chi-restraints excluded: chain Y residue 893 LEU Chi-restraints excluded: chain Y residue 907 LEU Chi-restraints excluded: chain Y residue 916 VAL Chi-restraints excluded: chain Y residue 948 ILE Chi-restraints excluded: chain Y residue 966 TYR Chi-restraints excluded: chain Y residue 975 LEU Chi-restraints excluded: chain Y residue 1047 LEU Chi-restraints excluded: chain Y residue 1084 VAL Chi-restraints excluded: chain Y residue 1088 LEU Chi-restraints excluded: chain Y residue 1131 ILE Chi-restraints excluded: chain Y residue 1145 THR Chi-restraints excluded: chain Y residue 1179 VAL Chi-restraints excluded: chain Y residue 1267 ASN Chi-restraints excluded: chain Y residue 1326 SER Chi-restraints excluded: chain Y residue 1337 LEU Chi-restraints excluded: chain Z residue 116 VAL Chi-restraints excluded: chain Z residue 125 ILE Chi-restraints excluded: chain Z residue 151 ILE Chi-restraints excluded: chain Z residue 161 LEU Chi-restraints excluded: chain Z residue 248 GLU Chi-restraints excluded: chain Z residue 272 VAL Chi-restraints excluded: chain Z residue 355 LEU Chi-restraints excluded: chain Z residue 358 ASP Chi-restraints excluded: chain Z residue 371 ASN Chi-restraints excluded: chain Z residue 412 SER Chi-restraints excluded: chain Z residue 528 THR Chi-restraints excluded: chain Z residue 548 THR Chi-restraints excluded: chain Z residue 595 ARG Chi-restraints excluded: chain Z residue 600 THR Chi-restraints excluded: chain Z residue 671 LEU Chi-restraints excluded: chain Z residue 704 SER Chi-restraints excluded: chain Z residue 720 VAL Chi-restraints excluded: chain Z residue 753 ASP Chi-restraints excluded: chain Z residue 774 THR Chi-restraints excluded: chain Z residue 864 VAL Chi-restraints excluded: chain Z residue 879 LEU Chi-restraints excluded: chain Z residue 900 ASP Chi-restraints excluded: chain Z residue 913 ARG Chi-restraints excluded: chain Z residue 1019 SER Chi-restraints excluded: chain Z residue 1034 LEU Chi-restraints excluded: chain Z residue 1044 VAL Chi-restraints excluded: chain Z residue 1045 ASP Chi-restraints excluded: chain Z residue 1077 VAL Chi-restraints excluded: chain Z residue 1078 THR Chi-restraints excluded: chain Z residue 1099 VAL Chi-restraints excluded: chain Z residue 1137 VAL Chi-restraints excluded: chain Z residue 1138 GLU Chi-restraints excluded: chain Z residue 1181 MET Chi-restraints excluded: chain Z residue 1217 HIS Chi-restraints excluded: chain Z residue 1230 ASN Chi-restraints excluded: chain Z residue 1292 CYS Chi-restraints excluded: chain Z residue 1299 THR Chi-restraints excluded: chain Z residue 1326 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1228 random chunks: chunk 1103 optimal weight: 8.9990 chunk 839 optimal weight: 20.0000 chunk 579 optimal weight: 8.9990 chunk 123 optimal weight: 0.3980 chunk 533 optimal weight: 8.9990 chunk 750 optimal weight: 0.6980 chunk 1121 optimal weight: 3.9990 chunk 1186 optimal weight: 0.9990 chunk 585 optimal weight: 0.9980 chunk 1062 optimal weight: 8.9990 chunk 319 optimal weight: 10.0000 overall best weight: 1.4184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: x 4 GLN h 14 HIS I 50 GLN I 148 GLN I 277 GLN ** n 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 14 HIS ** o 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 249 GLN M 561 ASN ** M 571 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 252 ASN ** 1 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 18 HIS ** T 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 794 ASN A 199 ASN A 217 GLN A 545 ASN A 581 HIS A1093 ASN ** A1235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1245 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1319 GLN ** B 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1079 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 94 HIS C 208 ASN ** C 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 534 HIS ** C 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 874 GLN C1000 ASN ** C1255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 526 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 649 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 945 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 326 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 455 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 660 HIS ** Y 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 205 GLN Z 462 GLN ** Z 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 695 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 737 GLN ** Z 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7778 moved from start: 0.3258 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.046 100890 Z= 0.159 Angle : 0.584 13.524 137217 Z= 0.287 Chirality : 0.041 0.327 15838 Planarity : 0.004 0.062 17656 Dihedral : 4.897 73.358 13675 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 11.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.46 % Favored : 95.54 % Rotamer: Outliers : 4.26 % Allowed : 22.17 % Favored : 73.57 % 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: -1.72 (0.07), residues: 12284 helix: -0.20 (0.08), residues: 4636 sheet: -1.73 (0.12), residues: 1555 loop : -1.71 (0.08), residues: 6093 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP C 63 HIS 0.014 0.001 HIS I 88 PHE 0.030 0.001 PHE A 537 TYR 0.025 0.001 TYR M 331 ARG 0.010 0.000 ARG Y1288 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3456 residues out of total 10859 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 462 poor density : 2994 time to evaluate : 9.203 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: x 3 LEU cc_start: 0.6719 (OUTLIER) cc_final: 0.6288 (tt) REVERT: x 23 LEU cc_start: 0.8164 (mt) cc_final: 0.7866 (mt) REVERT: x 26 LYS cc_start: 0.7921 (tptm) cc_final: 0.7216 (pttp) REVERT: x 47 HIS cc_start: 0.7122 (t70) cc_final: 0.5980 (m90) REVERT: x 92 TYR cc_start: 0.8622 (m-10) cc_final: 0.8312 (m-80) REVERT: x 124 ILE cc_start: 0.8707 (tt) cc_final: 0.8381 (pt) REVERT: x 230 GLU cc_start: 0.7212 (tm-30) cc_final: 0.6685 (tm-30) REVERT: h 5 GLU cc_start: 0.7491 (tt0) cc_final: 0.6687 (tm-30) REVERT: h 54 HIS cc_start: 0.8528 (m170) cc_final: 0.8158 (m-70) REVERT: h 68 MET cc_start: 0.7664 (mtp) cc_final: 0.7381 (mtp) REVERT: h 77 GLU cc_start: 0.8202 (pm20) cc_final: 0.7965 (pm20) REVERT: h 84 HIS cc_start: 0.7648 (t-90) cc_final: 0.7291 (t-170) REVERT: h 123 ASN cc_start: 0.8155 (p0) cc_final: 0.7941 (p0) REVERT: h 155 LEU cc_start: 0.8804 (mt) cc_final: 0.8478 (mt) REVERT: h 166 LYS cc_start: 0.8416 (tttp) cc_final: 0.7881 (ptpp) REVERT: h 206 MET cc_start: 0.8471 (mmp) cc_final: 0.8130 (tpp) REVERT: h 233 LYS cc_start: 0.8085 (mmtt) cc_final: 0.7759 (mmmt) REVERT: h 239 MET cc_start: 0.8202 (ttm) cc_final: 0.7818 (ppp) REVERT: h 264 GLU cc_start: 0.8104 (mp0) cc_final: 0.7838 (mp0) REVERT: I 45 GLN cc_start: 0.8751 (mp10) cc_final: 0.8399 (mp10) REVERT: I 68 MET cc_start: 0.8868 (mtm) cc_final: 0.8398 (ttp) REVERT: I 77 GLU cc_start: 0.7079 (tm-30) cc_final: 0.6001 (tt0) REVERT: I 137 ILE cc_start: 0.8982 (mm) cc_final: 0.8734 (mp) REVERT: I 140 MET cc_start: 0.9254 (tpt) cc_final: 0.8999 (tpt) REVERT: I 159 ASP cc_start: 0.8004 (p0) cc_final: 0.7614 (p0) REVERT: I 179 ASP cc_start: 0.6519 (t0) cc_final: 0.6245 (t0) REVERT: I 213 GLU cc_start: 0.8753 (mm-30) cc_final: 0.8455 (mm-30) REVERT: I 222 LEU cc_start: 0.9330 (tp) cc_final: 0.9096 (tt) REVERT: I 225 GLU cc_start: 0.8452 (mm-30) cc_final: 0.8086 (mp0) REVERT: I 235 GLN cc_start: 0.8833 (tp40) cc_final: 0.8568 (tp40) REVERT: I 267 ARG cc_start: 0.7712 (mtt180) cc_final: 0.7223 (mtm-85) REVERT: I 298 LYS cc_start: 0.8246 (ptpp) cc_final: 0.7410 (tppt) REVERT: P 2229 GLN cc_start: 0.8858 (mm110) cc_final: 0.8555 (mm-40) REVERT: P 2235 MET cc_start: 0.8573 (ppp) cc_final: 0.8315 (tmm) REVERT: n 1 MET cc_start: 0.7884 (tpt) cc_final: 0.5980 (tpt) REVERT: n 4 MET cc_start: 0.9102 (mmm) cc_final: 0.8682 (mmm) REVERT: n 15 LYS cc_start: 0.8288 (mtmm) cc_final: 0.7984 (mmtp) REVERT: n 44 TYR cc_start: 0.8528 (m-80) cc_final: 0.8115 (m-80) REVERT: n 70 LEU cc_start: 0.8149 (mp) cc_final: 0.7945 (mp) REVERT: n 145 GLU cc_start: 0.7540 (mm-30) cc_final: 0.7184 (mm-30) REVERT: n 166 LYS cc_start: 0.8473 (mptt) cc_final: 0.7722 (ttpp) REVERT: n 196 ASP cc_start: 0.8299 (t0) cc_final: 0.7874 (t0) REVERT: n 216 MET cc_start: 0.8747 (OUTLIER) cc_final: 0.8262 (mmm) REVERT: n 221 LYS cc_start: 0.7579 (mtmt) cc_final: 0.6980 (mtmm) REVERT: n 224 LEU cc_start: 0.8600 (mm) cc_final: 0.8280 (tp) REVERT: n 274 MET cc_start: 0.8670 (mmp) cc_final: 0.8055 (mmm) REVERT: n 297 ASN cc_start: 0.8217 (t0) cc_final: 0.7982 (t0) REVERT: n 298 LYS cc_start: 0.8454 (mmmt) cc_final: 0.7996 (mmmm) REVERT: o 8 ILE cc_start: 0.8597 (mt) cc_final: 0.8326 (mm) REVERT: o 13 ASP cc_start: 0.8555 (m-30) cc_final: 0.7837 (t0) REVERT: o 53 ASP cc_start: 0.7165 (t0) cc_final: 0.6658 (t0) REVERT: o 84 HIS cc_start: 0.7780 (t70) cc_final: 0.6837 (t-170) REVERT: o 85 VAL cc_start: 0.8870 (t) cc_final: 0.8475 (m) REVERT: o 114 LEU cc_start: 0.8968 (mm) cc_final: 0.8491 (mm) REVERT: o 140 MET cc_start: 0.8689 (tpp) cc_final: 0.8437 (mmm) REVERT: o 229 MET cc_start: 0.8639 (ppp) cc_final: 0.8378 (ppp) REVERT: g 228 CYS cc_start: 0.8668 (OUTLIER) cc_final: 0.8047 (t) REVERT: g 258 ASP cc_start: 0.8005 (t70) cc_final: 0.7735 (t0) REVERT: m 54 GLU cc_start: 0.7622 (tm-30) cc_final: 0.6917 (tm-30) REVERT: m 106 TYR cc_start: 0.8627 (m-80) cc_final: 0.8351 (m-80) REVERT: m 115 LEU cc_start: 0.8281 (tp) cc_final: 0.7957 (tp) REVERT: m 129 LEU cc_start: 0.9261 (mp) cc_final: 0.8977 (mp) REVERT: m 161 GLU cc_start: 0.8251 (tp30) cc_final: 0.8001 (tp30) REVERT: m 169 LYS cc_start: 0.8764 (tppt) cc_final: 0.8394 (ttpt) REVERT: m 191 TYR cc_start: 0.8840 (m-80) cc_final: 0.8588 (m-80) REVERT: m 192 ASP cc_start: 0.7954 (t0) cc_final: 0.7421 (t0) REVERT: m 213 GLN cc_start: 0.8540 (mp10) cc_final: 0.8208 (mp10) REVERT: m 225 ARG cc_start: 0.8203 (ttp80) cc_final: 0.7864 (ttp80) REVERT: m 226 GLU cc_start: 0.9105 (mm-30) cc_final: 0.8656 (mm-30) REVERT: m 263 PHE cc_start: 0.8568 (p90) cc_final: 0.8042 (p90) REVERT: M 35 GLU cc_start: 0.8711 (tp30) cc_final: 0.8307 (tp30) REVERT: M 64 ASP cc_start: 0.8543 (OUTLIER) cc_final: 0.8186 (t0) REVERT: M 71 ASP cc_start: 0.7306 (t70) cc_final: 0.6675 (t70) REVERT: M 79 ASP cc_start: 0.6758 (p0) cc_final: 0.6328 (p0) REVERT: M 95 ARG cc_start: 0.8592 (tpt-90) cc_final: 0.8251 (ttm-80) REVERT: M 123 ARG cc_start: 0.8159 (mtt90) cc_final: 0.7746 (ptp-170) REVERT: M 138 ASP cc_start: 0.8831 (t0) cc_final: 0.8543 (t0) REVERT: M 171 GLU cc_start: 0.7122 (pt0) cc_final: 0.6838 (pm20) REVERT: M 299 GLU cc_start: 0.7577 (mp0) cc_final: 0.6850 (mp0) REVERT: M 307 LYS cc_start: 0.8204 (mtmt) cc_final: 0.7879 (mttt) REVERT: M 325 ARG cc_start: 0.8110 (ttp-170) cc_final: 0.7773 (ttm170) REVERT: M 397 ASN cc_start: 0.8712 (p0) cc_final: 0.8446 (p0) REVERT: M 398 MET cc_start: 0.7672 (tpp) cc_final: 0.7342 (ttt) REVERT: M 402 VAL cc_start: 0.8078 (OUTLIER) cc_final: 0.7800 (p) REVERT: M 406 LEU cc_start: 0.8795 (OUTLIER) cc_final: 0.8523 (mm) REVERT: M 409 HIS cc_start: 0.7905 (t-90) cc_final: 0.7564 (t-90) REVERT: M 419 ASP cc_start: 0.7296 (t70) cc_final: 0.6828 (t70) REVERT: M 441 GLN cc_start: 0.8468 (tm-30) cc_final: 0.8116 (tm-30) REVERT: M 442 ARG cc_start: 0.8516 (ttp-170) cc_final: 0.8013 (mtm110) REVERT: M 448 GLU cc_start: 0.8178 (mm-30) cc_final: 0.7899 (pt0) REVERT: M 474 TYR cc_start: 0.8160 (m-80) cc_final: 0.7897 (m-80) REVERT: M 479 ARG cc_start: 0.8636 (ttm170) cc_final: 0.7908 (ttp80) REVERT: M 486 ASP cc_start: 0.7939 (m-30) cc_final: 0.7554 (m-30) REVERT: M 490 GLU cc_start: 0.8774 (mm-30) cc_final: 0.8542 (mm-30) REVERT: M 513 ARG cc_start: 0.7932 (ttt-90) cc_final: 0.7087 (tpp80) REVERT: M 553 ARG cc_start: 0.8231 (ptt-90) cc_final: 0.8000 (ptt-90) REVERT: M 568 ARG cc_start: 0.8250 (ptm-80) cc_final: 0.7960 (tmm-80) REVERT: M 576 ARG cc_start: 0.7466 (mtm-85) cc_final: 0.7086 (mtp180) REVERT: M 580 GLU cc_start: 0.6902 (pm20) cc_final: 0.6320 (pm20) REVERT: N 55 ARG cc_start: 0.8230 (mtp180) cc_final: 0.8018 (mtp180) REVERT: N 62 ARG cc_start: 0.8902 (ttm170) cc_final: 0.8068 (ttp80) REVERT: O 22 ASN cc_start: 0.8371 (m110) cc_final: 0.7668 (m-40) REVERT: O 36 GLU cc_start: 0.8028 (mt-10) cc_final: 0.7763 (mm-30) REVERT: 1 1 MET cc_start: 0.6133 (OUTLIER) cc_final: 0.5020 (tmm) REVERT: 1 8 LEU cc_start: 0.3527 (OUTLIER) cc_final: 0.3268 (mm) REVERT: 1 30 ASP cc_start: 0.7961 (t0) cc_final: 0.7375 (t70) REVERT: 1 39 LYS cc_start: 0.7868 (ttpp) cc_final: 0.7554 (ttmm) REVERT: 1 52 LEU cc_start: 0.8055 (mt) cc_final: 0.7767 (mm) REVERT: 1 57 MET cc_start: 0.9078 (tpp) cc_final: 0.8860 (tpp) REVERT: 1 69 HIS cc_start: 0.7692 (OUTLIER) cc_final: 0.7464 (m170) REVERT: 1 99 ARG cc_start: 0.8399 (tpt90) cc_final: 0.8162 (mmm-85) REVERT: 1 121 ASP cc_start: 0.6743 (t70) cc_final: 0.6500 (t0) REVERT: 1 160 LYS cc_start: 0.7527 (mttp) cc_final: 0.6892 (pttm) REVERT: 1 177 ASN cc_start: 0.7543 (t0) cc_final: 0.7254 (t0) REVERT: 1 182 LYS cc_start: 0.8132 (mmtt) cc_final: 0.7795 (mmmt) REVERT: 1 203 LEU cc_start: 0.7981 (tp) cc_final: 0.7679 (tt) REVERT: 1 217 TRP cc_start: 0.7511 (t-100) cc_final: 0.7167 (t-100) REVERT: 1 218 GLU cc_start: 0.8414 (mm-30) cc_final: 0.8169 (mm-30) REVERT: 1 220 LEU cc_start: 0.8529 (mt) cc_final: 0.8327 (mt) REVERT: 1 230 GLU cc_start: 0.9216 (tm-30) cc_final: 0.8374 (tm-30) REVERT: 1 233 LYS cc_start: 0.8399 (tttp) cc_final: 0.8130 (ttpp) REVERT: 1 240 ARG cc_start: 0.7678 (tpt90) cc_final: 0.7306 (tpt90) REVERT: 1 248 ASN cc_start: 0.6555 (m-40) cc_final: 0.6258 (m110) REVERT: 1 274 ASP cc_start: 0.8323 (p0) cc_final: 0.8061 (p0) REVERT: R 60 PHE cc_start: 0.8940 (m-80) cc_final: 0.8410 (m-80) REVERT: S 60 PHE cc_start: 0.8478 (m-80) cc_final: 0.8004 (m-80) REVERT: S 61 LYS cc_start: 0.8404 (mttt) cc_final: 0.8013 (mtmm) REVERT: S 72 ARG cc_start: 0.7937 (mmt-90) cc_final: 0.7068 (mmm-85) REVERT: T 67 MET cc_start: 0.8568 (mmm) cc_final: 0.7836 (mmm) REVERT: i 26 LEU cc_start: 0.6304 (OUTLIER) cc_final: 0.6064 (tt) REVERT: i 37 HIS cc_start: 0.7815 (t70) cc_final: 0.7481 (t70) REVERT: i 44 LEU cc_start: 0.6461 (tp) cc_final: 0.6229 (tp) REVERT: i 56 ASP cc_start: 0.8366 (t0) cc_final: 0.7939 (t0) REVERT: i 62 LEU cc_start: 0.8308 (OUTLIER) cc_final: 0.8041 (tt) REVERT: i 67 MET cc_start: 0.8807 (OUTLIER) cc_final: 0.8467 (mmp) REVERT: j 63 ASP cc_start: 0.8784 (t70) cc_final: 0.8422 (t70) REVERT: j 67 MET cc_start: 0.9166 (mmm) cc_final: 0.8960 (mmm) REVERT: a 93 PHE cc_start: 0.8769 (m-10) cc_final: 0.8524 (m-10) REVERT: a 155 GLU cc_start: 0.4836 (mm-30) cc_final: 0.3840 (tp30) REVERT: a 223 MET cc_start: 0.8736 (tmm) cc_final: 0.8263 (tmm) REVERT: a 231 ASN cc_start: 0.9078 (t0) cc_final: 0.8828 (m110) REVERT: a 373 ARG cc_start: 0.7972 (ttp80) cc_final: 0.7657 (tpp80) REVERT: a 382 LYS cc_start: 0.8867 (mtpt) cc_final: 0.8336 (mtpp) REVERT: a 390 ASP cc_start: 0.7959 (p0) cc_final: 0.7584 (p0) REVERT: a 417 ASN cc_start: 0.7986 (OUTLIER) cc_final: 0.7578 (p0) REVERT: a 421 ARG cc_start: 0.6005 (ptt90) cc_final: 0.3542 (mmm160) REVERT: a 456 GLU cc_start: 0.7690 (tp30) cc_final: 0.7090 (tp30) REVERT: a 480 GLU cc_start: 0.7316 (mp0) cc_final: 0.6633 (mp0) REVERT: a 497 HIS cc_start: 0.8013 (t-90) cc_final: 0.7796 (t-170) REVERT: a 512 MET cc_start: 0.8514 (mtp) cc_final: 0.8305 (ttm) REVERT: a 540 THR cc_start: 0.8921 (t) cc_final: 0.8547 (m) REVERT: a 580 GLU cc_start: 0.8711 (tm-30) cc_final: 0.8387 (tm-30) REVERT: a 583 ARG cc_start: 0.7768 (ttm-80) cc_final: 0.6337 (ttt180) REVERT: a 591 GLU cc_start: 0.6938 (pp20) cc_final: 0.6693 (pp20) REVERT: a 592 GLU cc_start: 0.7818 (pm20) cc_final: 0.7258 (pm20) REVERT: a 595 ARG cc_start: 0.8035 (mtm110) cc_final: 0.7368 (ttp-110) REVERT: a 620 ASN cc_start: 0.8382 (m-40) cc_final: 0.7804 (m-40) REVERT: a 622 ASP cc_start: 0.9063 (p0) cc_final: 0.8757 (p0) REVERT: a 651 TYR cc_start: 0.8474 (t80) cc_final: 0.8270 (t80) REVERT: a 694 ASN cc_start: 0.7730 (m-40) cc_final: 0.7102 (p0) REVERT: a 697 GLN cc_start: 0.7835 (pt0) cc_final: 0.7385 (mp10) REVERT: a 777 GLU cc_start: 0.7872 (tp30) cc_final: 0.7585 (tp30) REVERT: a 941 ARG cc_start: 0.8772 (OUTLIER) cc_final: 0.8198 (ptp-110) REVERT: a 955 ASP cc_start: 0.8720 (t0) cc_final: 0.7868 (t0) REVERT: a 987 LEU cc_start: 0.9307 (mt) cc_final: 0.8860 (mt) REVERT: a 1025 LYS cc_start: 0.8885 (mttt) cc_final: 0.8495 (mttm) REVERT: a 1068 GLU cc_start: 0.7803 (tp30) cc_final: 0.7572 (tp30) REVERT: a 1156 MET cc_start: 0.8918 (ttt) cc_final: 0.8495 (ttm) REVERT: a 1175 ILE cc_start: 0.9419 (mm) cc_final: 0.9152 (mm) REVERT: a 1283 ASP cc_start: 0.8215 (m-30) cc_final: 0.7912 (m-30) REVERT: A 85 LYS cc_start: 0.3202 (tptt) cc_final: 0.2406 (tptm) REVERT: A 91 MET cc_start: 0.7672 (ttm) cc_final: 0.6865 (tpt) REVERT: A 96 GLN cc_start: 0.8122 (mm-40) cc_final: 0.7770 (mm-40) REVERT: A 166 ASN cc_start: 0.8266 (m-40) cc_final: 0.7177 (t0) REVERT: A 251 THR cc_start: 0.8853 (m) cc_final: 0.8448 (p) REVERT: A 307 LEU cc_start: 0.8320 (tp) cc_final: 0.7965 (tp) REVERT: A 382 LYS cc_start: 0.8428 (ttpp) cc_final: 0.8093 (tppt) REVERT: A 438 GLN cc_start: 0.8210 (mm-40) cc_final: 0.7582 (mp10) REVERT: A 451 HIS cc_start: 0.8018 (t70) cc_final: 0.6809 (t-90) REVERT: A 558 ILE cc_start: 0.8997 (tt) cc_final: 0.8783 (tp) REVERT: A 572 GLU cc_start: 0.6204 (tm-30) cc_final: 0.5813 (tm-30) REVERT: A 592 GLU cc_start: 0.7493 (tp30) cc_final: 0.7209 (tp30) REVERT: A 595 ARG cc_start: 0.8532 (ttm110) cc_final: 0.8321 (ttm110) REVERT: A 671 LEU cc_start: 0.8126 (OUTLIER) cc_final: 0.7902 (tt) REVERT: A 703 LEU cc_start: 0.9391 (OUTLIER) cc_final: 0.9105 (mp) REVERT: A 771 TYR cc_start: 0.8089 (t80) cc_final: 0.7692 (t80) REVERT: A 777 GLU cc_start: 0.7724 (pt0) cc_final: 0.7278 (pt0) REVERT: A 780 LEU cc_start: 0.8597 (mm) cc_final: 0.8278 (mm) REVERT: A 850 ARG cc_start: 0.8684 (mtt180) cc_final: 0.8205 (ttm110) REVERT: A 851 GLN cc_start: 0.8298 (mp10) cc_final: 0.7981 (mp10) REVERT: A 878 GLU cc_start: 0.8566 (tp30) cc_final: 0.8067 (tp30) REVERT: A 909 ASP cc_start: 0.8153 (p0) cc_final: 0.7751 (p0) REVERT: A 928 LYS cc_start: 0.3854 (tptm) cc_final: 0.3249 (mmtp) REVERT: A 1023 GLN cc_start: 0.8325 (mt0) cc_final: 0.7916 (mt0) REVERT: A 1080 ASN cc_start: 0.8515 (t0) cc_final: 0.8117 (t0) REVERT: A 1099 VAL cc_start: 0.8992 (OUTLIER) cc_final: 0.8780 (p) REVERT: A 1112 ASP cc_start: 0.8186 (OUTLIER) cc_final: 0.7980 (p0) REVERT: A 1115 ARG cc_start: 0.7729 (mtp180) cc_final: 0.7393 (mtp85) REVERT: A 1199 MET cc_start: 0.6780 (tpp) cc_final: 0.6452 (tpp) REVERT: A 1235 GLN cc_start: 0.8354 (mm110) cc_final: 0.8072 (mp10) REVERT: A 1276 LYS cc_start: 0.8689 (ptpt) cc_final: 0.8291 (pttp) REVERT: A 1279 PHE cc_start: 0.7455 (m-80) cc_final: 0.7171 (m-80) REVERT: A 1355 VAL cc_start: 0.9179 (t) cc_final: 0.8731 (p) REVERT: B 60 ARG cc_start: 0.8072 (tpp-160) cc_final: 0.7695 (mtp85) REVERT: B 83 LEU cc_start: 0.7242 (OUTLIER) cc_final: 0.6741 (pp) REVERT: B 157 MET cc_start: 0.7566 (ttm) cc_final: 0.7273 (tpt) REVERT: B 208 ASN cc_start: 0.7276 (t0) cc_final: 0.6978 (m110) REVERT: B 214 ASN cc_start: 0.8719 (m110) cc_final: 0.8192 (m110) REVERT: B 240 LEU cc_start: 0.8278 (tp) cc_final: 0.8034 (tp) REVERT: B 245 ARG cc_start: 0.8202 (ttm170) cc_final: 0.7855 (mtt180) REVERT: B 357 MET cc_start: 0.8184 (mtt) cc_final: 0.7577 (mtp) REVERT: B 405 ARG cc_start: 0.8440 (mtt180) cc_final: 0.7410 (mmt180) REVERT: B 441 ASP cc_start: 0.7876 (t0) cc_final: 0.7448 (t0) REVERT: B 461 LEU cc_start: 0.8510 (tp) cc_final: 0.8277 (tp) REVERT: B 467 ARG cc_start: 0.8743 (tpp-160) cc_final: 0.8240 (ttt-90) REVERT: B 482 ARG cc_start: 0.8760 (tpp-160) cc_final: 0.8494 (tpp80) REVERT: B 493 ARG cc_start: 0.8687 (mtp-110) cc_final: 0.8423 (mtm110) REVERT: B 503 ARG cc_start: 0.8229 (ttp80) cc_final: 0.7776 (ttp80) REVERT: B 512 MET cc_start: 0.7881 (ttm) cc_final: 0.7438 (mtm) REVERT: B 520 ASP cc_start: 0.8669 (t70) cc_final: 0.8423 (m-30) REVERT: B 537 PHE cc_start: 0.7937 (m-80) cc_final: 0.7617 (m-80) REVERT: B 651 TYR cc_start: 0.8647 (t80) cc_final: 0.8030 (t80) REVERT: B 695 ASN cc_start: 0.9287 (t0) cc_final: 0.9082 (t0) REVERT: B 735 ASP cc_start: 0.7671 (t70) cc_final: 0.7454 (p0) REVERT: B 736 ARG cc_start: 0.8227 (mtm-85) cc_final: 0.7906 (mtm-85) REVERT: B 737 GLN cc_start: 0.8032 (mm-40) cc_final: 0.7544 (mm-40) REVERT: B 753 ASP cc_start: 0.8421 (t0) cc_final: 0.7396 (t0) REVERT: B 760 MET cc_start: 0.8033 (ttp) cc_final: 0.7730 (ttp) REVERT: B 764 GLU cc_start: 0.8602 (tp30) cc_final: 0.8117 (tp30) REVERT: B 786 LEU cc_start: 0.8779 (mt) cc_final: 0.8482 (mt) REVERT: B 814 ARG cc_start: 0.8233 (mmm160) cc_final: 0.7584 (mtp85) REVERT: B 844 ASP cc_start: 0.7107 (OUTLIER) cc_final: 0.6322 (t70) REVERT: B 856 MET cc_start: 0.8569 (ttm) cc_final: 0.8336 (ttm) REVERT: B 884 GLN cc_start: 0.8495 (pt0) cc_final: 0.7408 (pm20) REVERT: B 909 ASP cc_start: 0.8559 (p0) cc_final: 0.7968 (p0) REVERT: B 1011 MET cc_start: 0.9161 (mtp) cc_final: 0.8768 (mtp) REVERT: B 1019 SER cc_start: 0.7957 (p) cc_final: 0.7682 (t) REVERT: B 1022 LEU cc_start: 0.8434 (OUTLIER) cc_final: 0.8180 (mm) REVERT: B 1023 GLN cc_start: 0.7400 (mt0) cc_final: 0.6206 (mp10) REVERT: B 1080 ASN cc_start: 0.8036 (t0) cc_final: 0.7653 (t0) REVERT: B 1112 ASP cc_start: 0.8874 (p0) cc_final: 0.8630 (p0) REVERT: B 1146 GLU cc_start: 0.8889 (pm20) cc_final: 0.8444 (pm20) REVERT: B 1150 MET cc_start: 0.9041 (tmm) cc_final: 0.8712 (ppp) REVERT: B 1153 PHE cc_start: 0.7705 (m-80) cc_final: 0.7456 (m-80) REVERT: B 1188 ILE cc_start: 0.8318 (tp) cc_final: 0.8108 (tt) REVERT: B 1250 GLU cc_start: 0.7989 (mm-30) cc_final: 0.7416 (mm-30) REVERT: B 1319 GLN cc_start: 0.8681 (mm-40) cc_final: 0.8402 (mm-40) REVERT: B 1324 ILE cc_start: 0.9373 (tp) cc_final: 0.8967 (tt) REVERT: C 60 ARG cc_start: 0.8757 (ptp-170) cc_final: 0.8033 (mpt180) REVERT: C 62 GLU cc_start: 0.8533 (tp30) cc_final: 0.8188 (tp30) REVERT: C 71 LEU cc_start: 0.8960 (tp) cc_final: 0.8538 (tp) REVERT: C 169 ASP cc_start: 0.9108 (t0) cc_final: 0.8677 (t70) REVERT: C 171 MET cc_start: 0.8741 (mmm) cc_final: 0.8449 (mmm) REVERT: C 198 GLU cc_start: 0.7915 (mt-10) cc_final: 0.7464 (mt-10) REVERT: C 204 ARG cc_start: 0.8100 (mtm-85) cc_final: 0.7704 (mtm-85) REVERT: C 217 GLN cc_start: 0.8284 (tm-30) cc_final: 0.7551 (tm-30) REVERT: C 278 ASN cc_start: 0.8086 (p0) cc_final: 0.7751 (t0) REVERT: C 294 GLU cc_start: 0.8127 (mt-10) cc_final: 0.7381 (tt0) REVERT: C 361 ARG cc_start: 0.8179 (mmm-85) cc_final: 0.7575 (mpt-90) REVERT: C 388 ASN cc_start: 0.8603 (OUTLIER) cc_final: 0.7378 (p0) REVERT: C 413 LYS cc_start: 0.8756 (mmtt) cc_final: 0.8143 (mttm) REVERT: C 456 GLU cc_start: 0.8423 (tt0) cc_final: 0.7989 (mt-10) REVERT: C 484 GLN cc_start: 0.7727 (tt0) cc_final: 0.7321 (mm-40) REVERT: C 657 ILE cc_start: 0.8388 (mm) cc_final: 0.8185 (mt) REVERT: C 675 ARG cc_start: 0.8366 (mmm-85) cc_final: 0.8145 (mmm-85) REVERT: C 748 HIS cc_start: 0.7107 (m-70) cc_final: 0.6629 (m-70) REVERT: C 753 ASP cc_start: 0.7289 (t0) cc_final: 0.7049 (t0) REVERT: C 795 ASN cc_start: 0.7710 (t0) cc_final: 0.7362 (t0) REVERT: C 813 TYR cc_start: 0.8005 (t80) cc_final: 0.7662 (t80) REVERT: C 820 MET cc_start: 0.9124 (mtt) cc_final: 0.8165 (mtt) REVERT: C 849 GLN cc_start: 0.9011 (pt0) cc_final: 0.8805 (pt0) REVERT: C 867 ASP cc_start: 0.8398 (t0) cc_final: 0.8075 (t0) REVERT: C 913 ARG cc_start: 0.8160 (ttm110) cc_final: 0.7121 (ttp-110) REVERT: C 952 LEU cc_start: 0.9206 (tp) cc_final: 0.8939 (tp) REVERT: C 957 LYS cc_start: 0.8404 (ttpp) cc_final: 0.8029 (ptmm) REVERT: C 1016 SER cc_start: 0.8574 (OUTLIER) cc_final: 0.7937 (p) REVERT: C 1027 HIS cc_start: 0.8547 (m90) cc_final: 0.8284 (m90) REVERT: C 1067 GLU cc_start: 0.8261 (tp30) cc_final: 0.7455 (tt0) REVERT: C 1133 HIS cc_start: 0.8548 (t-170) cc_final: 0.8159 (t-170) REVERT: C 1156 MET cc_start: 0.8425 (tpp) cc_final: 0.8224 (tpp) REVERT: C 1203 ASP cc_start: 0.8418 (t70) cc_final: 0.7673 (t0) REVERT: C 1212 LYS cc_start: 0.8176 (ttmm) cc_final: 0.7898 (ttmt) REVERT: C 1232 TRP cc_start: 0.9231 (m-10) cc_final: 0.8589 (m-10) REVERT: C 1262 CYS cc_start: 0.8976 (m) cc_final: 0.8536 (m) REVERT: C 1286 LEU cc_start: 0.8844 (mt) cc_final: 0.8570 (mm) REVERT: C 1296 ASP cc_start: 0.8623 (t0) cc_final: 0.7994 (m-30) REVERT: C 1312 GLU cc_start: 0.7368 (mp0) cc_final: 0.6441 (mp0) REVERT: C 1330 LEU cc_start: 0.8029 (mt) cc_final: 0.7674 (mt) REVERT: C 1334 GLU cc_start: 0.6871 (tm-30) cc_final: 0.6642 (tm-30) REVERT: C 1362 LEU cc_start: 0.8869 (pp) cc_final: 0.8352 (tt) REVERT: D 78 ILE cc_start: 0.7543 (mt) cc_final: 0.7280 (mp) REVERT: D 91 MET cc_start: 0.8930 (mtp) cc_final: 0.8666 (mtp) REVERT: D 130 GLU cc_start: 0.5364 (pt0) cc_final: 0.4964 (tt0) REVERT: D 157 MET cc_start: 0.8496 (mmm) cc_final: 0.8134 (tpp) REVERT: D 171 MET cc_start: 0.8753 (mmm) cc_final: 0.8347 (tpt) REVERT: D 242 PHE cc_start: 0.8835 (t80) cc_final: 0.8591 (t80) REVERT: D 316 ILE cc_start: 0.6510 (mm) cc_final: 0.6280 (mm) REVERT: D 365 LYS cc_start: 0.8549 (mtpp) cc_final: 0.8085 (mtmt) REVERT: D 438 GLN cc_start: 0.7626 (tt0) cc_final: 0.7343 (tt0) REVERT: D 510 ASN cc_start: 0.8174 (t0) cc_final: 0.7872 (t0) REVERT: D 514 GLN cc_start: 0.8648 (tp40) cc_final: 0.8272 (mm-40) REVERT: D 640 HIS cc_start: 0.7364 (m90) cc_final: 0.7088 (m90) REVERT: D 643 GLN cc_start: 0.8582 (tt0) cc_final: 0.8290 (mt0) REVERT: D 722 HIS cc_start: 0.8087 (m-70) cc_final: 0.7783 (m170) REVERT: D 737 GLN cc_start: 0.9252 (tp40) cc_final: 0.8938 (tp40) REVERT: D 760 MET cc_start: 0.7016 (tpp) cc_final: 0.6781 (mmt) REVERT: D 777 GLU cc_start: 0.8352 (tm-30) cc_final: 0.7247 (tm-30) REVERT: D 781 GLN cc_start: 0.8392 (tt0) cc_final: 0.8016 (mt0) REVERT: D 954 ASP cc_start: 0.7561 (t0) cc_final: 0.7178 (t0) REVERT: D 958 ARG cc_start: 0.8804 (ttm-80) cc_final: 0.8306 (mtm-85) REVERT: D 982 GLU cc_start: 0.8229 (tp30) cc_final: 0.7929 (tp30) REVERT: D 1006 MET cc_start: 0.7761 (tpp) cc_final: 0.7398 (mmm) REVERT: D 1011 MET cc_start: 0.8809 (mtp) cc_final: 0.8183 (mtm) REVERT: D 1015 ILE cc_start: 0.8043 (pt) cc_final: 0.7804 (pt) REVERT: D 1020 LEU cc_start: 0.8062 (OUTLIER) cc_final: 0.7603 (mm) REVERT: D 1069 ARG cc_start: 0.3870 (mmm160) cc_final: 0.2954 (mtp-110) REVERT: D 1075 TYR cc_start: 0.7806 (m-80) cc_final: 0.7104 (m-10) REVERT: D 1101 ARG cc_start: 0.7271 (mtm110) cc_final: 0.6618 (ttt180) REVERT: D 1126 GLU cc_start: 0.8914 (mm-30) cc_final: 0.8282 (mm-30) REVERT: D 1129 ARG cc_start: 0.8270 (mtp85) cc_final: 0.7845 (mtp-110) REVERT: D 1138 GLU cc_start: 0.8373 (pt0) cc_final: 0.8039 (pt0) REVERT: D 1150 MET cc_start: 0.7148 (tpp) cc_final: 0.6596 (tpp) REVERT: D 1153 PHE cc_start: 0.6789 (t80) cc_final: 0.6435 (t80) REVERT: D 1173 GLU cc_start: 0.7939 (mm-30) cc_final: 0.7443 (mm-30) REVERT: D 1232 TRP cc_start: 0.9247 (m-10) cc_final: 0.8785 (m-10) REVERT: D 1277 THR cc_start: 0.7784 (m) cc_final: 0.6703 (p) REVERT: D 1279 PHE cc_start: 0.7985 (m-80) cc_final: 0.6364 (p90) REVERT: D 1280 LYS cc_start: 0.8161 (mtpp) cc_final: 0.7155 (mptt) REVERT: D 1324 ILE cc_start: 0.8014 (mm) cc_final: 0.7790 (mm) REVERT: D 1333 MET cc_start: 0.9047 (tpt) cc_final: 0.8711 (tpp) REVERT: D 1334 GLU cc_start: 0.8267 (mm-30) cc_final: 0.7154 (mt-10) REVERT: D 1353 ASN cc_start: 0.8721 (m-40) cc_final: 0.8391 (m-40) REVERT: D 1362 LEU cc_start: 0.9144 (OUTLIER) cc_final: 0.8873 (mm) REVERT: Y 33 GLU cc_start: 0.4463 (OUTLIER) cc_final: 0.3764 (tt0) REVERT: Y 41 ASP cc_start: -0.0237 (p0) cc_final: -0.0464 (p0) REVERT: Y 91 MET cc_start: 0.8148 (mtp) cc_final: 0.7906 (mtm) REVERT: Y 157 MET cc_start: 0.7321 (ttm) cc_final: 0.6814 (tmm) REVERT: Y 171 MET cc_start: 0.8745 (mmm) cc_final: 0.8533 (mmm) REVERT: Y 181 GLN cc_start: 0.8804 (tp40) cc_final: 0.8232 (tt0) REVERT: Y 415 LYS cc_start: 0.9013 (ttpp) cc_final: 0.8482 (ttpp) REVERT: Y 418 ASP cc_start: 0.8701 (t0) cc_final: 0.8132 (t0) REVERT: Y 439 LYS cc_start: 0.9466 (ttmt) cc_final: 0.9008 (ttpp) REVERT: Y 504 GLU cc_start: 0.8385 (tp30) cc_final: 0.7635 (tp30) REVERT: Y 520 ASP cc_start: 0.9019 (t0) cc_final: 0.8447 (t0) REVERT: Y 533 LEU cc_start: 0.8823 (mp) cc_final: 0.8568 (mp) REVERT: Y 538 ASP cc_start: 0.7043 (t0) cc_final: 0.6186 (t0) REVERT: Y 543 GLN cc_start: 0.7889 (tm-30) cc_final: 0.7480 (tp-100) REVERT: Y 577 GLU cc_start: 0.8910 (tp30) cc_final: 0.8389 (tp30) REVERT: Y 580 GLU cc_start: 0.8630 (OUTLIER) cc_final: 0.8230 (tm-30) REVERT: Y 590 TYR cc_start: 0.7780 (m-80) cc_final: 0.7450 (m-10) REVERT: Y 614 ASP cc_start: 0.8908 (t0) cc_final: 0.8444 (t0) REVERT: Y 637 ASN cc_start: 0.8097 (t0) cc_final: 0.7382 (t0) REVERT: Y 644 LEU cc_start: 0.8523 (pp) cc_final: 0.8223 (pp) REVERT: Y 646 VAL cc_start: 0.9319 (m) cc_final: 0.8881 (p) REVERT: Y 661 LEU cc_start: 0.9001 (OUTLIER) cc_final: 0.8768 (mt) REVERT: Y 694 ASN cc_start: 0.9332 (p0) cc_final: 0.8467 (p0) REVERT: Y 725 ARG cc_start: 0.6993 (ttp80) cc_final: 0.6741 (ttp80) REVERT: Y 769 ASP cc_start: 0.8333 (OUTLIER) cc_final: 0.7462 (p0) REVERT: Y 770 ASP cc_start: 0.8433 (m-30) cc_final: 0.8192 (m-30) REVERT: Y 862 GLU cc_start: 0.7137 (tt0) cc_final: 0.6772 (tt0) REVERT: Y 874 GLN cc_start: 0.7116 (tt0) cc_final: 0.6812 (tt0) REVERT: Y 932 GLU cc_start: 0.7448 (tm-30) cc_final: 0.7162 (tm-30) REVERT: Y 945 ASN cc_start: 0.6757 (p0) cc_final: 0.6482 (p0) REVERT: Y 962 GLU cc_start: 0.8539 (tp30) cc_final: 0.8071 (tp30) REVERT: Y 965 HIS cc_start: 0.3249 (m-70) cc_final: 0.1901 (p90) REVERT: Y 966 TYR cc_start: 0.6927 (OUTLIER) cc_final: 0.5450 (m-10) REVERT: Y 1025 LYS cc_start: 0.8804 (mttt) cc_final: 0.8313 (mtpt) REVERT: Y 1067 GLU cc_start: 0.5667 (mt-10) cc_final: 0.5219 (pt0) REVERT: Y 1126 GLU cc_start: 0.8144 (tp30) cc_final: 0.7685 (tp30) REVERT: Y 1159 ARG cc_start: 0.7810 (mmm-85) cc_final: 0.7485 (mmp80) REVERT: Y 1181 MET cc_start: 0.8063 (ppp) cc_final: 0.7540 (ppp) REVERT: Y 1241 ASP cc_start: 0.8019 (t0) cc_final: 0.7650 (t0) REVERT: Y 1348 GLU cc_start: 0.7026 (mm-30) cc_final: 0.6363 (mm-30) REVERT: Y 1366 MET cc_start: 0.7622 (mtt) cc_final: 0.7280 (mtt) REVERT: Z 29 GLU cc_start: 0.7572 (mm-30) cc_final: 0.7305 (tp30) REVERT: Z 30 GLU cc_start: 0.9076 (tt0) cc_final: 0.8494 (mm-30) REVERT: Z 31 MET cc_start: 0.9037 (ttt) cc_final: 0.8663 (ttt) REVERT: Z 32 PHE cc_start: 0.9032 (m-80) cc_final: 0.8781 (m-10) REVERT: Z 51 GLU cc_start: 0.8450 (mm-30) cc_final: 0.7469 (mt-10) REVERT: Z 122 LYS cc_start: 0.8571 (mppt) cc_final: 0.8198 (mmtm) REVERT: Z 236 ARG cc_start: 0.7812 (mtt90) cc_final: 0.7452 (mtm110) REVERT: Z 257 ASN cc_start: 0.7303 (t0) cc_final: 0.6648 (t0) REVERT: Z 273 MET cc_start: 0.8580 (ttp) cc_final: 0.8255 (ttp) REVERT: Z 275 SER cc_start: 0.9424 (t) cc_final: 0.8998 (p) REVERT: Z 280 MET cc_start: 0.8926 (mmt) cc_final: 0.8685 (mmt) REVERT: Z 284 MET cc_start: 0.8282 (mtp) cc_final: 0.7995 (mtp) REVERT: Z 294 GLU cc_start: 0.7954 (tt0) cc_final: 0.7163 (tp30) REVERT: Z 305 PHE cc_start: 0.8386 (t80) cc_final: 0.8173 (t80) REVERT: Z 350 HIS cc_start: 0.7027 (m-70) cc_final: 0.6700 (m-70) REVERT: Z 355 LEU cc_start: 0.7667 (OUTLIER) cc_final: 0.7382 (pp) REVERT: Z 438 GLN cc_start: 0.8278 (tt0) cc_final: 0.7951 (tt0) REVERT: Z 500 ARG cc_start: 0.7724 (tpp80) cc_final: 0.7086 (tpp80) REVERT: Z 511 GLU cc_start: 0.8623 (tt0) cc_final: 0.8215 (tt0) REVERT: Z 592 GLU cc_start: 0.8092 (pm20) cc_final: 0.7471 (tp30) REVERT: Z 620 ASN cc_start: 0.8403 (t0) cc_final: 0.7701 (t0) REVERT: Z 627 ILE cc_start: 0.8367 (OUTLIER) cc_final: 0.7883 (mt) REVERT: Z 637 ASN cc_start: 0.8839 (t0) cc_final: 0.8636 (t0) REVERT: Z 682 ARG cc_start: 0.8190 (tpp80) cc_final: 0.7756 (ttm-80) REVERT: Z 760 MET cc_start: 0.7437 (OUTLIER) cc_final: 0.6943 (ttp) REVERT: Z 786 LEU cc_start: 0.8194 (mt) cc_final: 0.7885 (mt) REVERT: Z 793 THR cc_start: 0.8821 (p) cc_final: 0.8608 (p) REVERT: Z 796 ARG cc_start: 0.8651 (mpt180) cc_final: 0.8183 (mmt90) REVERT: Z 820 MET cc_start: 0.7894 (ttt) cc_final: 0.7568 (ttt) REVERT: Z 859 GLU cc_start: 0.7642 (mp0) cc_final: 0.7034 (mp0) REVERT: Z 862 GLU cc_start: 0.8673 (tm-30) cc_final: 0.8264 (tm-30) REVERT: Z 885 PHE cc_start: 0.8827 (m-80) cc_final: 0.8596 (m-80) REVERT: Z 895 VAL cc_start: 0.8668 (t) cc_final: 0.8439 (t) REVERT: Z 958 ARG cc_start: 0.8511 (mtm110) cc_final: 0.7988 (mtm110) REVERT: Z 1047 LEU cc_start: 0.8938 (pp) cc_final: 0.8618 (pp) REVERT: Z 1112 ASP cc_start: 0.9032 (OUTLIER) cc_final: 0.8637 (p0) REVERT: Z 1206 ASP cc_start: 0.8400 (t0) cc_final: 0.7733 (t0) REVERT: Z 1241 ASP cc_start: 0.7703 (t0) cc_final: 0.7468 (t70) REVERT: Z 1312 GLU cc_start: 0.7750 (mp0) cc_final: 0.7067 (mp0) REVERT: Z 1333 MET cc_start: 0.9082 (tpp) cc_final: 0.8789 (tpp) REVERT: Z 1334 GLU cc_start: 0.8280 (mm-30) cc_final: 0.7908 (mm-30) REVERT: Z 1338 LYS cc_start: 0.8601 (mtpt) cc_final: 0.8300 (mtpp) REVERT: Z 1368 PHE cc_start: 0.7902 (OUTLIER) cc_final: 0.7296 (m-10) outliers start: 462 outliers final: 308 residues processed: 3239 average time/residue: 0.8899 time to fit residues: 4984.3816 Evaluate side-chains 3121 residues out of total 10859 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 343 poor density : 2778 time to evaluate : 8.260 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain x residue 3 LEU Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 29 VAL Chi-restraints excluded: chain x residue 52 LEU Chi-restraints excluded: chain x residue 58 LEU Chi-restraints excluded: chain x residue 73 LEU Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 126 GLU Chi-restraints excluded: chain x residue 135 LEU Chi-restraints excluded: chain x residue 157 VAL Chi-restraints excluded: chain x residue 167 ILE Chi-restraints excluded: chain x residue 181 VAL Chi-restraints excluded: chain x residue 210 ILE Chi-restraints excluded: chain x residue 220 LEU Chi-restraints excluded: chain x residue 246 ASP Chi-restraints excluded: chain x residue 265 ASP Chi-restraints excluded: chain h residue 17 SER Chi-restraints excluded: chain h residue 34 ILE Chi-restraints excluded: chain h residue 46 LEU Chi-restraints excluded: chain h residue 71 THR Chi-restraints excluded: chain h residue 76 VAL Chi-restraints excluded: chain h residue 144 LEU Chi-restraints excluded: chain h residue 231 LEU Chi-restraints excluded: chain h residue 247 VAL Chi-restraints excluded: chain h residue 289 THR Chi-restraints excluded: chain I residue 14 HIS Chi-restraints excluded: chain I residue 163 GLU Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 190 ASP Chi-restraints excluded: chain I residue 241 LEU Chi-restraints excluded: chain I residue 265 ILE Chi-restraints excluded: chain I residue 289 THR Chi-restraints excluded: chain H residue 2228 VAL Chi-restraints excluded: chain H residue 2233 GLN Chi-restraints excluded: chain P residue 2233 GLN Chi-restraints excluded: chain n residue 85 VAL Chi-restraints excluded: chain n residue 87 THR Chi-restraints excluded: chain n residue 109 CYS Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain n residue 176 THR Chi-restraints excluded: chain n residue 216 MET Chi-restraints excluded: chain n residue 259 VAL Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain o residue 151 LEU Chi-restraints excluded: chain o residue 161 SER Chi-restraints excluded: chain o residue 163 GLU Chi-restraints excluded: chain o residue 175 ILE Chi-restraints excluded: chain o residue 205 SER Chi-restraints excluded: chain o residue 226 ASP Chi-restraints excluded: chain o residue 231 LEU Chi-restraints excluded: chain o residue 259 VAL Chi-restraints excluded: chain o residue 280 ASP Chi-restraints excluded: chain g residue 204 VAL Chi-restraints excluded: chain g residue 228 CYS Chi-restraints excluded: chain g residue 250 LYS Chi-restraints excluded: chain g residue 251 LEU Chi-restraints excluded: chain m residue 35 VAL Chi-restraints excluded: chain m residue 38 LEU Chi-restraints excluded: chain m residue 102 LEU Chi-restraints excluded: chain m residue 166 MET Chi-restraints excluded: chain m residue 178 THR Chi-restraints excluded: chain m residue 243 LEU Chi-restraints excluded: chain m residue 247 VAL Chi-restraints excluded: chain M residue 2 GLU Chi-restraints excluded: chain M residue 18 ASP Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain M residue 32 LEU Chi-restraints excluded: chain M residue 64 ASP Chi-restraints excluded: chain M residue 122 VAL Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain M residue 361 ILE Chi-restraints excluded: chain M residue 364 GLU Chi-restraints excluded: chain M residue 402 VAL Chi-restraints excluded: chain M residue 406 LEU Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 420 VAL Chi-restraints excluded: chain M residue 482 ARG Chi-restraints excluded: chain M residue 504 VAL Chi-restraints excluded: chain M residue 545 VAL Chi-restraints excluded: chain N residue 35 LEU Chi-restraints excluded: chain O residue 24 LEU Chi-restraints excluded: chain O residue 68 LEU Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 8 LEU Chi-restraints excluded: chain 1 residue 20 LEU Chi-restraints excluded: chain 1 residue 69 HIS Chi-restraints excluded: chain 1 residue 145 VAL Chi-restraints excluded: chain 1 residue 157 VAL Chi-restraints excluded: chain 1 residue 225 LEU Chi-restraints excluded: chain 1 residue 253 ILE Chi-restraints excluded: chain 1 residue 271 LEU Chi-restraints excluded: chain 1 residue 276 ASP Chi-restraints excluded: chain R residue 48 THR Chi-restraints excluded: chain R residue 55 ASN Chi-restraints excluded: chain R residue 62 LEU Chi-restraints excluded: chain S residue 37 HIS Chi-restraints excluded: chain S residue 73 THR Chi-restraints excluded: chain T residue 50 MET Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain i residue 26 LEU Chi-restraints excluded: chain i residue 62 LEU Chi-restraints excluded: chain i residue 64 LEU Chi-restraints excluded: chain i residue 67 MET Chi-restraints excluded: chain a residue 111 GLN Chi-restraints excluded: chain a residue 148 LEU Chi-restraints excluded: chain a residue 229 LEU Chi-restraints excluded: chain a residue 230 LEU Chi-restraints excluded: chain a residue 255 LEU Chi-restraints excluded: chain a residue 326 ASN Chi-restraints excluded: chain a residue 343 SER Chi-restraints excluded: chain a residue 412 SER Chi-restraints excluded: chain a residue 417 ASN Chi-restraints excluded: chain a residue 419 THR Chi-restraints excluded: chain a residue 426 THR Chi-restraints excluded: chain a residue 440 ILE Chi-restraints excluded: chain a residue 495 ILE Chi-restraints excluded: chain a residue 515 ASP Chi-restraints excluded: chain a residue 518 VAL Chi-restraints excluded: chain a residue 541 HIS Chi-restraints excluded: chain a residue 609 LEU Chi-restraints excluded: chain a residue 612 LEU Chi-restraints excluded: chain a residue 683 LEU Chi-restraints excluded: chain a residue 728 GLU Chi-restraints excluded: chain a residue 800 LEU Chi-restraints excluded: chain a residue 820 MET Chi-restraints excluded: chain a residue 857 LEU Chi-restraints excluded: chain a residue 916 VAL Chi-restraints excluded: chain a residue 935 LEU Chi-restraints excluded: chain a residue 937 VAL Chi-restraints excluded: chain a residue 941 ARG Chi-restraints excluded: chain a residue 989 SER Chi-restraints excluded: chain a residue 1008 LEU Chi-restraints excluded: chain a residue 1020 LEU Chi-restraints excluded: chain a residue 1022 LEU Chi-restraints excluded: chain a residue 1093 ASN Chi-restraints excluded: chain a residue 1100 ASN Chi-restraints excluded: chain a residue 1113 LEU Chi-restraints excluded: chain a residue 1147 THR Chi-restraints excluded: chain a residue 1148 ILE Chi-restraints excluded: chain a residue 1151 LEU Chi-restraints excluded: chain a residue 1164 THR Chi-restraints excluded: chain a residue 1173 GLU Chi-restraints excluded: chain a residue 1179 VAL Chi-restraints excluded: chain a residue 1224 THR Chi-restraints excluded: chain a residue 1251 ARG Chi-restraints excluded: chain a residue 1260 SER Chi-restraints excluded: chain a residue 1286 LEU Chi-restraints excluded: chain a residue 1303 CYS Chi-restraints excluded: chain a residue 1310 LEU Chi-restraints excluded: chain a residue 1362 LEU Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 193 VAL Chi-restraints excluded: chain A residue 397 VAL Chi-restraints excluded: chain A residue 495 ILE Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 593 THR Chi-restraints excluded: chain A residue 601 VAL Chi-restraints excluded: chain A residue 670 LEU Chi-restraints excluded: chain A residue 671 LEU Chi-restraints excluded: chain A residue 683 LEU Chi-restraints excluded: chain A residue 703 LEU Chi-restraints excluded: chain A residue 768 VAL Chi-restraints excluded: chain A residue 892 VAL Chi-restraints excluded: chain A residue 907 LEU Chi-restraints excluded: chain A residue 948 ILE Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain A residue 1099 VAL Chi-restraints excluded: chain A residue 1112 ASP Chi-restraints excluded: chain A residue 1272 ILE Chi-restraints excluded: chain B residue 31 MET Chi-restraints excluded: chain B residue 53 ILE Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 82 ASP Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 135 CYS Chi-restraints excluded: chain B residue 202 LEU Chi-restraints excluded: chain B residue 346 GLN Chi-restraints excluded: chain B residue 397 VAL Chi-restraints excluded: chain B residue 434 ASP Chi-restraints excluded: chain B residue 446 LEU Chi-restraints excluded: chain B residue 517 VAL Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 640 HIS Chi-restraints excluded: chain B residue 678 VAL Chi-restraints excluded: chain B residue 698 LEU Chi-restraints excluded: chain B residue 703 LEU Chi-restraints excluded: chain B residue 820 MET Chi-restraints excluded: chain B residue 844 ASP Chi-restraints excluded: chain B residue 858 THR Chi-restraints excluded: chain B residue 893 LEU Chi-restraints excluded: chain B residue 937 VAL Chi-restraints excluded: chain B residue 977 THR Chi-restraints excluded: chain B residue 997 THR Chi-restraints excluded: chain B residue 1016 SER Chi-restraints excluded: chain B residue 1020 LEU Chi-restraints excluded: chain B residue 1022 LEU Chi-restraints excluded: chain B residue 1048 LEU Chi-restraints excluded: chain B residue 1056 SER Chi-restraints excluded: chain B residue 1064 VAL Chi-restraints excluded: chain B residue 1176 LEU Chi-restraints excluded: chain B residue 1286 LEU Chi-restraints excluded: chain B residue 1326 SER Chi-restraints excluded: chain B residue 1360 ILE Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain C residue 176 ILE Chi-restraints excluded: chain C residue 272 VAL Chi-restraints excluded: chain C residue 344 LEU Chi-restraints excluded: chain C residue 375 VAL Chi-restraints excluded: chain C residue 388 ASN Chi-restraints excluded: chain C residue 441 ASP Chi-restraints excluded: chain C residue 495 ILE Chi-restraints excluded: chain C residue 517 VAL Chi-restraints excluded: chain C residue 518 VAL Chi-restraints excluded: chain C residue 538 ASP Chi-restraints excluded: chain C residue 661 LEU Chi-restraints excluded: chain C residue 683 LEU Chi-restraints excluded: chain C residue 754 VAL Chi-restraints excluded: chain C residue 777 GLU Chi-restraints excluded: chain C residue 786 LEU Chi-restraints excluded: chain C residue 800 LEU Chi-restraints excluded: chain C residue 870 THR Chi-restraints excluded: chain C residue 886 VAL Chi-restraints excluded: chain C residue 924 VAL Chi-restraints excluded: chain C residue 925 THR Chi-restraints excluded: chain C residue 970 ASP Chi-restraints excluded: chain C residue 975 LEU Chi-restraints excluded: chain C residue 1015 ILE Chi-restraints excluded: chain C residue 1016 SER Chi-restraints excluded: chain C residue 1035 THR Chi-restraints excluded: chain C residue 1044 VAL Chi-restraints excluded: chain C residue 1058 ILE Chi-restraints excluded: chain C residue 1088 LEU Chi-restraints excluded: chain C residue 1150 MET Chi-restraints excluded: chain C residue 1164 THR Chi-restraints excluded: chain C residue 1198 CYS Chi-restraints excluded: chain C residue 1249 ARG Chi-restraints excluded: chain C residue 1297 THR Chi-restraints excluded: chain D residue 82 ASP Chi-restraints excluded: chain D residue 86 LEU Chi-restraints excluded: chain D residue 88 THR Chi-restraints excluded: chain D residue 182 THR Chi-restraints excluded: chain D residue 183 LEU Chi-restraints excluded: chain D residue 302 TYR Chi-restraints excluded: chain D residue 388 ASN Chi-restraints excluded: chain D residue 389 VAL Chi-restraints excluded: chain D residue 401 LEU Chi-restraints excluded: chain D residue 414 VAL Chi-restraints excluded: chain D residue 440 ILE Chi-restraints excluded: chain D residue 475 MET Chi-restraints excluded: chain D residue 512 MET Chi-restraints excluded: chain D residue 518 VAL Chi-restraints excluded: chain D residue 519 THR Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 533 LEU Chi-restraints excluded: chain D residue 602 THR Chi-restraints excluded: chain D residue 629 THR Chi-restraints excluded: chain D residue 685 THR Chi-restraints excluded: chain D residue 754 VAL Chi-restraints excluded: chain D residue 857 LEU Chi-restraints excluded: chain D residue 873 LEU Chi-restraints excluded: chain D residue 931 ILE Chi-restraints excluded: chain D residue 934 SER Chi-restraints excluded: chain D residue 935 LEU Chi-restraints excluded: chain D residue 1007 THR Chi-restraints excluded: chain D residue 1008 LEU Chi-restraints excluded: chain D residue 1020 LEU Chi-restraints excluded: chain D residue 1058 ILE Chi-restraints excluded: chain D residue 1063 ILE Chi-restraints excluded: chain D residue 1203 ASP Chi-restraints excluded: chain D residue 1254 TYR Chi-restraints excluded: chain D residue 1270 GLU Chi-restraints excluded: chain D residue 1286 LEU Chi-restraints excluded: chain D residue 1303 CYS Chi-restraints excluded: chain D residue 1325 LEU Chi-restraints excluded: chain D residue 1362 LEU Chi-restraints excluded: chain Y residue 33 GLU Chi-restraints excluded: chain Y residue 56 THR Chi-restraints excluded: chain Y residue 142 THR Chi-restraints excluded: chain Y residue 176 ILE Chi-restraints excluded: chain Y residue 224 LEU Chi-restraints excluded: chain Y residue 229 LEU Chi-restraints excluded: chain Y residue 230 LEU Chi-restraints excluded: chain Y residue 440 ILE Chi-restraints excluded: chain Y residue 517 VAL Chi-restraints excluded: chain Y residue 531 THR Chi-restraints excluded: chain Y residue 580 GLU Chi-restraints excluded: chain Y residue 589 ASP Chi-restraints excluded: chain Y residue 629 THR Chi-restraints excluded: chain Y residue 661 LEU Chi-restraints excluded: chain Y residue 735 ASP Chi-restraints excluded: chain Y residue 769 ASP Chi-restraints excluded: chain Y residue 806 THR Chi-restraints excluded: chain Y residue 893 LEU Chi-restraints excluded: chain Y residue 916 VAL Chi-restraints excluded: chain Y residue 966 TYR Chi-restraints excluded: chain Y residue 1001 VAL Chi-restraints excluded: chain Y residue 1018 VAL Chi-restraints excluded: chain Y residue 1047 LEU Chi-restraints excluded: chain Y residue 1084 VAL Chi-restraints excluded: chain Y residue 1088 LEU Chi-restraints excluded: chain Y residue 1095 CYS Chi-restraints excluded: chain Y residue 1240 SER Chi-restraints excluded: chain Y residue 1337 LEU Chi-restraints excluded: chain Z residue 86 LEU Chi-restraints excluded: chain Z residue 116 VAL Chi-restraints excluded: chain Z residue 161 LEU Chi-restraints excluded: chain Z residue 237 ASP Chi-restraints excluded: chain Z residue 281 GLN Chi-restraints excluded: chain Z residue 355 LEU Chi-restraints excluded: chain Z residue 358 ASP Chi-restraints excluded: chain Z residue 548 THR Chi-restraints excluded: chain Z residue 600 THR Chi-restraints excluded: chain Z residue 609 LEU Chi-restraints excluded: chain Z residue 627 ILE Chi-restraints excluded: chain Z residue 670 LEU Chi-restraints excluded: chain Z residue 671 LEU Chi-restraints excluded: chain Z residue 672 PHE Chi-restraints excluded: chain Z residue 720 VAL Chi-restraints excluded: chain Z residue 753 ASP Chi-restraints excluded: chain Z residue 760 MET Chi-restraints excluded: chain Z residue 774 THR Chi-restraints excluded: chain Z residue 802 LEU Chi-restraints excluded: chain Z residue 864 VAL Chi-restraints excluded: chain Z residue 879 LEU Chi-restraints excluded: chain Z residue 900 ASP Chi-restraints excluded: chain Z residue 913 ARG Chi-restraints excluded: chain Z residue 1019 SER Chi-restraints excluded: chain Z residue 1045 ASP Chi-restraints excluded: chain Z residue 1077 VAL Chi-restraints excluded: chain Z residue 1099 VAL Chi-restraints excluded: chain Z residue 1112 ASP Chi-restraints excluded: chain Z residue 1137 VAL Chi-restraints excluded: chain Z residue 1138 GLU Chi-restraints excluded: chain Z residue 1164 THR Chi-restraints excluded: chain Z residue 1181 MET Chi-restraints excluded: chain Z residue 1217 HIS Chi-restraints excluded: chain Z residue 1292 CYS Chi-restraints excluded: chain Z residue 1326 SER Chi-restraints excluded: chain Z residue 1368 PHE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1228 random chunks: chunk 988 optimal weight: 20.0000 chunk 673 optimal weight: 20.0000 chunk 17 optimal weight: 20.0000 chunk 883 optimal weight: 10.0000 chunk 489 optimal weight: 5.9990 chunk 1012 optimal weight: 0.0770 chunk 820 optimal weight: 10.0000 chunk 1 optimal weight: 20.0000 chunk 606 optimal weight: 8.9990 chunk 1065 optimal weight: 7.9990 chunk 299 optimal weight: 30.0000 overall best weight: 6.6148 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 43 HIS I 148 GLN ** n 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 43 HIS ** n 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 14 HIS ** o 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 18 ASN m 79 HIS ** m 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 333 ASN M 561 ASN ** M 571 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 577 GLN O 63 GLN 1 193 ASN ** 1 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 37 HIS ** T 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 217 GLN ** a 510 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a1264 GLN a1313 ASN A 76 HIS ** A 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1093 ASN ** A1191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1229 HIS ** A1235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1245 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1300 GLN B 510 ASN B 919 ASN ** B1079 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1166 HIS C 208 ASN ** C 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 541 HIS C 543 GLN ** C 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 637 ASN ** C 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 969 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1023 GLN ** C1079 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1120 ASN ** C1255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 649 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 713 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 914 GLN ** D 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 945 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 969 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1100 ASN ** Y 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 208 ASN ** Y 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 326 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 455 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 571 HIS Y1029 HIS ** Y1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 462 GLN ** Z 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 737 GLN ** Z 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 889 HIS ** Z 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1217 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7852 moved from start: 0.3663 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.086 100890 Z= 0.312 Angle : 0.642 13.363 137217 Z= 0.318 Chirality : 0.043 0.299 15838 Planarity : 0.004 0.066 17656 Dihedral : 4.935 73.879 13673 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 13.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.82 % Favored : 94.18 % Rotamer: Outliers : 5.88 % Allowed : 21.88 % Favored : 72.25 % 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: -1.58 (0.07), residues: 12284 helix: -0.05 (0.08), residues: 4651 sheet: -1.66 (0.12), residues: 1597 loop : -1.65 (0.08), residues: 6036 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP g 212 HIS 0.012 0.001 HIS I 88 PHE 0.025 0.002 PHE B 630 TYR 0.032 0.002 TYR C 651 ARG 0.010 0.001 ARG D 477 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3476 residues out of total 10859 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 638 poor density : 2838 time to evaluate : 8.408 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: x 5 PHE cc_start: 0.8700 (m-80) cc_final: 0.8484 (m-80) REVERT: x 23 LEU cc_start: 0.8377 (mt) cc_final: 0.8004 (mt) REVERT: x 211 MET cc_start: 0.7904 (mtt) cc_final: 0.7577 (mtm) REVERT: x 230 GLU cc_start: 0.7426 (tm-30) cc_final: 0.6832 (tm-30) REVERT: h 54 HIS cc_start: 0.8545 (m170) cc_final: 0.8230 (m-70) REVERT: h 68 MET cc_start: 0.8015 (mtp) cc_final: 0.7654 (mtp) REVERT: h 73 MET cc_start: 0.8260 (OUTLIER) cc_final: 0.7930 (ttt) REVERT: h 77 GLU cc_start: 0.8225 (pm20) cc_final: 0.7830 (pm20) REVERT: h 84 HIS cc_start: 0.7914 (t-90) cc_final: 0.7483 (t-170) REVERT: h 123 ASN cc_start: 0.8090 (p0) cc_final: 0.7864 (p0) REVERT: h 166 LYS cc_start: 0.8650 (tttp) cc_final: 0.8078 (ptpp) REVERT: h 206 MET cc_start: 0.8445 (mmp) cc_final: 0.8173 (tpp) REVERT: h 233 LYS cc_start: 0.7593 (mmtt) cc_final: 0.7380 (mmmt) REVERT: h 239 MET cc_start: 0.8266 (ttm) cc_final: 0.7933 (ppp) REVERT: h 264 GLU cc_start: 0.8157 (mp0) cc_final: 0.7804 (mp0) REVERT: I 42 LYS cc_start: 0.8256 (mttt) cc_final: 0.8041 (ttmm) REVERT: I 45 GLN cc_start: 0.8623 (mp10) cc_final: 0.8282 (mp10) REVERT: I 77 GLU cc_start: 0.7255 (tm-30) cc_final: 0.6615 (tm-30) REVERT: I 80 GLN cc_start: 0.7010 (pt0) cc_final: 0.6344 (pp30) REVERT: I 103 GLU cc_start: 0.7427 (pm20) cc_final: 0.7224 (pm20) REVERT: I 137 ILE cc_start: 0.9043 (mm) cc_final: 0.8790 (mp) REVERT: I 179 ASP cc_start: 0.6608 (t0) cc_final: 0.6309 (t0) REVERT: I 213 GLU cc_start: 0.8864 (mm-30) cc_final: 0.8537 (mm-30) REVERT: I 222 LEU cc_start: 0.9323 (tp) cc_final: 0.8792 (tt) REVERT: I 225 GLU cc_start: 0.8467 (mm-30) cc_final: 0.8039 (mp0) REVERT: I 233 LYS cc_start: 0.7933 (mttp) cc_final: 0.7307 (mttp) REVERT: I 235 GLN cc_start: 0.8876 (tp40) cc_final: 0.8636 (tp40) REVERT: I 267 ARG cc_start: 0.7736 (mtt180) cc_final: 0.7259 (mtm-85) REVERT: I 292 ASP cc_start: 0.7913 (OUTLIER) cc_final: 0.7604 (m-30) REVERT: I 298 LYS cc_start: 0.8303 (ptpp) cc_final: 0.7575 (tptp) REVERT: P 2229 GLN cc_start: 0.8752 (mm110) cc_final: 0.8399 (mm-40) REVERT: P 2235 MET cc_start: 0.8660 (ppp) cc_final: 0.8355 (tmm) REVERT: n 1 MET cc_start: 0.7847 (tpt) cc_final: 0.6205 (tpt) REVERT: n 4 MET cc_start: 0.8915 (mmm) cc_final: 0.8713 (mmm) REVERT: n 15 LYS cc_start: 0.8256 (mtmm) cc_final: 0.7909 (mmtp) REVERT: n 44 TYR cc_start: 0.8603 (m-80) cc_final: 0.8231 (m-80) REVERT: n 70 LEU cc_start: 0.8055 (OUTLIER) cc_final: 0.7851 (mp) REVERT: n 145 GLU cc_start: 0.7609 (mm-30) cc_final: 0.7319 (mm-30) REVERT: n 196 ASP cc_start: 0.8194 (t0) cc_final: 0.7645 (t0) REVERT: n 216 MET cc_start: 0.8626 (OUTLIER) cc_final: 0.8269 (mmm) REVERT: n 221 LYS cc_start: 0.7869 (mtmt) cc_final: 0.7278 (mtmm) REVERT: n 224 LEU cc_start: 0.8655 (mm) cc_final: 0.8344 (tp) REVERT: n 257 GLN cc_start: 0.7739 (mm-40) cc_final: 0.7317 (mm-40) REVERT: n 274 MET cc_start: 0.8886 (mmp) cc_final: 0.8186 (mmm) REVERT: n 298 LYS cc_start: 0.8689 (mmmt) cc_final: 0.7938 (mmmm) REVERT: o 8 ILE cc_start: 0.8669 (mt) cc_final: 0.8388 (mm) REVERT: o 13 ASP cc_start: 0.8624 (m-30) cc_final: 0.8062 (t70) REVERT: o 68 MET cc_start: 0.8537 (mmm) cc_final: 0.7922 (mmm) REVERT: o 84 HIS cc_start: 0.7839 (t70) cc_final: 0.6889 (t-170) REVERT: o 85 VAL cc_start: 0.8940 (t) cc_final: 0.8593 (m) REVERT: o 95 LEU cc_start: 0.8721 (OUTLIER) cc_final: 0.8493 (tp) REVERT: o 114 LEU cc_start: 0.8949 (OUTLIER) cc_final: 0.8460 (mm) REVERT: o 130 TRP cc_start: 0.7545 (t-100) cc_final: 0.7114 (t-100) REVERT: o 197 MET cc_start: 0.8600 (mmm) cc_final: 0.8361 (mmm) REVERT: o 229 MET cc_start: 0.8633 (ppp) cc_final: 0.8403 (ppp) REVERT: g 183 GLN cc_start: 0.8704 (mm-40) cc_final: 0.7524 (mm-40) REVERT: g 191 TYR cc_start: 0.8502 (m-10) cc_final: 0.8168 (m-10) REVERT: g 212 TRP cc_start: 0.7875 (t60) cc_final: 0.6705 (t60) REVERT: g 232 ASN cc_start: 0.8422 (t0) cc_final: 0.8079 (m-40) REVERT: g 258 ASP cc_start: 0.8106 (t70) cc_final: 0.7889 (t70) REVERT: g 279 PHE cc_start: 0.8698 (t80) cc_final: 0.4523 (p90) REVERT: m 29 GLU cc_start: 0.8681 (mp0) cc_final: 0.8156 (mp0) REVERT: m 115 LEU cc_start: 0.7943 (tp) cc_final: 0.7706 (tp) REVERT: m 161 GLU cc_start: 0.8334 (tp30) cc_final: 0.7692 (tp30) REVERT: m 169 LYS cc_start: 0.8830 (tppt) cc_final: 0.8510 (ttpt) REVERT: m 213 GLN cc_start: 0.8584 (mp10) cc_final: 0.8232 (mp10) REVERT: m 226 GLU cc_start: 0.8978 (mm-30) cc_final: 0.8453 (mm-30) REVERT: m 263 PHE cc_start: 0.8546 (p90) cc_final: 0.8041 (p90) REVERT: M 35 GLU cc_start: 0.8752 (tp30) cc_final: 0.8334 (tp30) REVERT: M 47 ASN cc_start: 0.8550 (m-40) cc_final: 0.8288 (m-40) REVERT: M 64 ASP cc_start: 0.8565 (OUTLIER) cc_final: 0.8039 (t0) REVERT: M 74 ASP cc_start: 0.7961 (p0) cc_final: 0.7644 (p0) REVERT: M 163 PHE cc_start: 0.8186 (OUTLIER) cc_final: 0.7629 (p90) REVERT: M 299 GLU cc_start: 0.7163 (mp0) cc_final: 0.6526 (mp0) REVERT: M 325 ARG cc_start: 0.8185 (ttp-170) cc_final: 0.7761 (ttm170) REVERT: M 397 ASN cc_start: 0.8673 (p0) cc_final: 0.8340 (p0) REVERT: M 406 LEU cc_start: 0.8785 (mm) cc_final: 0.8526 (mt) REVERT: M 409 HIS cc_start: 0.7603 (t-90) cc_final: 0.7271 (t-90) REVERT: M 417 TRP cc_start: 0.8136 (m-10) cc_final: 0.7662 (m-10) REVERT: M 419 ASP cc_start: 0.7324 (t70) cc_final: 0.6871 (t70) REVERT: M 441 GLN cc_start: 0.8511 (tm-30) cc_final: 0.8094 (tm-30) REVERT: M 442 ARG cc_start: 0.8529 (ttp-170) cc_final: 0.7982 (mtm110) REVERT: M 474 TYR cc_start: 0.8305 (m-80) cc_final: 0.8094 (m-10) REVERT: M 486 ASP cc_start: 0.7773 (m-30) cc_final: 0.7451 (m-30) REVERT: M 490 GLU cc_start: 0.8680 (mm-30) cc_final: 0.8409 (mm-30) REVERT: M 513 ARG cc_start: 0.8128 (ttt-90) cc_final: 0.7178 (tpp80) REVERT: M 544 ARG cc_start: 0.8261 (mtp-110) cc_final: 0.8004 (mtp-110) REVERT: M 553 ARG cc_start: 0.8329 (ptt-90) cc_final: 0.7734 (ptt180) REVERT: M 568 ARG cc_start: 0.8341 (ptm-80) cc_final: 0.8087 (tmm-80) REVERT: M 580 GLU cc_start: 0.6863 (pm20) cc_final: 0.6342 (pm20) REVERT: N 15 PHE cc_start: 0.8236 (m-80) cc_final: 0.8034 (m-80) REVERT: N 55 ARG cc_start: 0.8290 (mtp180) cc_final: 0.8038 (mtp180) REVERT: N 62 ARG cc_start: 0.8960 (ttm170) cc_final: 0.8042 (ttp80) REVERT: N 77 GLU cc_start: 0.5099 (OUTLIER) cc_final: 0.4662 (pm20) REVERT: O 22 ASN cc_start: 0.8423 (m110) cc_final: 0.7532 (m-40) REVERT: O 59 ARG cc_start: 0.7580 (tpp-160) cc_final: 0.7067 (tpp-160) REVERT: 1 1 MET cc_start: 0.6208 (OUTLIER) cc_final: 0.5132 (tmm) REVERT: 1 30 ASP cc_start: 0.7547 (t0) cc_final: 0.7138 (t70) REVERT: 1 39 LYS cc_start: 0.7862 (ttpp) cc_final: 0.7596 (ttmm) REVERT: 1 52 LEU cc_start: 0.8004 (mt) cc_final: 0.7642 (mm) REVERT: 1 57 MET cc_start: 0.9147 (tpp) cc_final: 0.8914 (tpp) REVERT: 1 67 ARG cc_start: 0.8024 (mmm-85) cc_final: 0.7731 (mmm-85) REVERT: 1 99 ARG cc_start: 0.8419 (tpt90) cc_final: 0.8130 (mmm-85) REVERT: 1 121 ASP cc_start: 0.6745 (t70) cc_final: 0.6071 (t0) REVERT: 1 123 GLU cc_start: 0.8363 (mp0) cc_final: 0.7480 (mp0) REVERT: 1 160 LYS cc_start: 0.7506 (mttp) cc_final: 0.6858 (pttm) REVERT: 1 177 ASN cc_start: 0.7447 (t0) cc_final: 0.7118 (t0) REVERT: 1 182 LYS cc_start: 0.8155 (mmtt) cc_final: 0.7830 (mmmt) REVERT: 1 193 ASN cc_start: 0.7160 (t0) cc_final: 0.6855 (t0) REVERT: 1 203 LEU cc_start: 0.8114 (tp) cc_final: 0.7822 (tt) REVERT: 1 218 GLU cc_start: 0.8446 (mm-30) cc_final: 0.8200 (mm-30) REVERT: 1 233 LYS cc_start: 0.8464 (tttp) cc_final: 0.8137 (ttpp) REVERT: 1 240 ARG cc_start: 0.7777 (tpt90) cc_final: 0.7304 (tpt90) REVERT: 1 274 ASP cc_start: 0.8396 (p0) cc_final: 0.8002 (p0) REVERT: R 60 PHE cc_start: 0.8851 (m-80) cc_final: 0.8376 (m-80) REVERT: S 60 PHE cc_start: 0.8566 (m-80) cc_final: 0.7970 (m-80) REVERT: S 61 LYS cc_start: 0.8406 (mttt) cc_final: 0.8037 (mtmt) REVERT: T 67 MET cc_start: 0.8468 (mmm) cc_final: 0.7782 (mmm) REVERT: i 37 HIS cc_start: 0.7835 (t70) cc_final: 0.7449 (t70) REVERT: i 56 ASP cc_start: 0.8444 (t0) cc_final: 0.7952 (t0) REVERT: i 67 MET cc_start: 0.8873 (OUTLIER) cc_final: 0.8493 (mmp) REVERT: j 63 ASP cc_start: 0.8841 (t70) cc_final: 0.8513 (t70) REVERT: j 72 ARG cc_start: 0.8291 (mmt90) cc_final: 0.7874 (mmm-85) REVERT: a 63 TRP cc_start: 0.8914 (m100) cc_final: 0.8652 (m100) REVERT: a 155 GLU cc_start: 0.5168 (mm-30) cc_final: 0.4925 (tp30) REVERT: a 223 MET cc_start: 0.8756 (tmm) cc_final: 0.7903 (tmm) REVERT: a 295 THR cc_start: 0.8315 (OUTLIER) cc_final: 0.7896 (t) REVERT: a 373 ARG cc_start: 0.8072 (ttp80) cc_final: 0.7744 (tpp80) REVERT: a 382 LYS cc_start: 0.8908 (mtpt) cc_final: 0.8338 (mtpp) REVERT: a 390 ASP cc_start: 0.8295 (p0) cc_final: 0.7891 (p0) REVERT: a 417 ASN cc_start: 0.8109 (OUTLIER) cc_final: 0.7582 (p0) REVERT: a 421 ARG cc_start: 0.6029 (ptt90) cc_final: 0.3535 (mmm160) REVERT: a 456 GLU cc_start: 0.7879 (tp30) cc_final: 0.7222 (tp30) REVERT: a 480 GLU cc_start: 0.7305 (mp0) cc_final: 0.6941 (mp0) REVERT: a 497 HIS cc_start: 0.8331 (t-90) cc_final: 0.8072 (t-170) REVERT: a 580 GLU cc_start: 0.8773 (tm-30) cc_final: 0.8454 (tm-30) REVERT: a 583 ARG cc_start: 0.7690 (ttm-80) cc_final: 0.5683 (ptt90) REVERT: a 591 GLU cc_start: 0.7065 (pp20) cc_final: 0.6765 (pp20) REVERT: a 594 LEU cc_start: 0.8074 (OUTLIER) cc_final: 0.7856 (mm) REVERT: a 595 ARG cc_start: 0.8028 (mtm110) cc_final: 0.7397 (ttp-110) REVERT: a 620 ASN cc_start: 0.8363 (m-40) cc_final: 0.7895 (m-40) REVERT: a 622 ASP cc_start: 0.9040 (p0) cc_final: 0.8723 (p0) REVERT: a 651 TYR cc_start: 0.8640 (t80) cc_final: 0.8356 (t80) REVERT: a 697 GLN cc_start: 0.8172 (pt0) cc_final: 0.7486 (mp10) REVERT: a 777 GLU cc_start: 0.7634 (tp30) cc_final: 0.7189 (tp30) REVERT: a 867 ASP cc_start: 0.7936 (t70) cc_final: 0.7213 (t0) REVERT: a 955 ASP cc_start: 0.8251 (t0) cc_final: 0.7458 (t0) REVERT: a 1025 LYS cc_start: 0.8945 (mttt) cc_final: 0.8537 (mttm) REVERT: a 1068 GLU cc_start: 0.7773 (tp30) cc_final: 0.7500 (tp30) REVERT: a 1126 GLU cc_start: 0.8358 (tp30) cc_final: 0.8113 (tp30) REVERT: a 1156 MET cc_start: 0.8915 (ttt) cc_final: 0.8484 (ttm) REVERT: a 1193 ARG cc_start: 0.8316 (ttt-90) cc_final: 0.7396 (ttt-90) REVERT: a 1283 ASP cc_start: 0.8496 (m-30) cc_final: 0.8201 (m-30) REVERT: a 1287 LEU cc_start: 0.8739 (mt) cc_final: 0.8120 (tt) REVERT: a 1348 GLU cc_start: 0.8045 (mt-10) cc_final: 0.7722 (mt-10) REVERT: A 51 GLU cc_start: 0.2111 (pm20) cc_final: 0.1719 (pm20) REVERT: A 85 LYS cc_start: 0.3315 (tptt) cc_final: 0.2550 (tptm) REVERT: A 91 MET cc_start: 0.7706 (ttm) cc_final: 0.7032 (tpt) REVERT: A 96 GLN cc_start: 0.8389 (mm-40) cc_final: 0.7945 (mm-40) REVERT: A 166 ASN cc_start: 0.8276 (m-40) cc_final: 0.7179 (t0) REVERT: A 251 THR cc_start: 0.8856 (m) cc_final: 0.8429 (p) REVERT: A 281 GLN cc_start: 0.8258 (mp10) cc_final: 0.7949 (mp10) REVERT: A 382 LYS cc_start: 0.8515 (ttpp) cc_final: 0.8097 (tppt) REVERT: A 387 ARG cc_start: 0.7761 (mmm160) cc_final: 0.7180 (ttm-80) REVERT: A 438 GLN cc_start: 0.8445 (mm-40) cc_final: 0.7706 (mp10) REVERT: A 439 LYS cc_start: 0.9263 (ttpt) cc_final: 0.8896 (tttm) REVERT: A 451 HIS cc_start: 0.8473 (t70) cc_final: 0.6975 (t-90) REVERT: A 462 GLN cc_start: 0.8440 (tm-30) cc_final: 0.8175 (tm-30) REVERT: A 585 ARG cc_start: 0.8661 (mmt180) cc_final: 0.7237 (mtm180) REVERT: A 592 GLU cc_start: 0.7540 (tp30) cc_final: 0.7298 (tp30) REVERT: A 671 LEU cc_start: 0.8263 (OUTLIER) cc_final: 0.7980 (tt) REVERT: A 701 GLU cc_start: 0.8683 (tm-30) cc_final: 0.8004 (tm-30) REVERT: A 703 LEU cc_start: 0.9433 (OUTLIER) cc_final: 0.9221 (mp) REVERT: A 706 TYR cc_start: 0.8464 (m-80) cc_final: 0.6778 (m-80) REVERT: A 851 GLN cc_start: 0.8349 (mp10) cc_final: 0.7532 (mp10) REVERT: A 859 GLU cc_start: 0.8814 (tm-30) cc_final: 0.8441 (tt0) REVERT: A 878 GLU cc_start: 0.8644 (tp30) cc_final: 0.8100 (tp30) REVERT: A 879 LEU cc_start: 0.8743 (tp) cc_final: 0.8453 (tp) REVERT: A 909 ASP cc_start: 0.8245 (p0) cc_final: 0.7947 (p0) REVERT: A 982 GLU cc_start: 0.7608 (mt-10) cc_final: 0.6865 (tt0) REVERT: A 1015 ILE cc_start: 0.7949 (mm) cc_final: 0.7710 (tp) REVERT: A 1098 TYR cc_start: 0.7527 (t80) cc_final: 0.7210 (t80) REVERT: A 1115 ARG cc_start: 0.8054 (mtp180) cc_final: 0.7834 (mtp85) REVERT: A 1199 MET cc_start: 0.6825 (tpp) cc_final: 0.6494 (tpp) REVERT: A 1276 LYS cc_start: 0.8645 (ptpt) cc_final: 0.8226 (pttp) REVERT: A 1279 PHE cc_start: 0.7460 (m-80) cc_final: 0.7165 (m-80) REVERT: A 1308 GLU cc_start: 0.7918 (tp30) cc_final: 0.7612 (tp30) REVERT: A 1355 VAL cc_start: 0.9282 (t) cc_final: 0.8857 (p) REVERT: B 60 ARG cc_start: 0.7850 (tpp-160) cc_final: 0.7131 (mtp85) REVERT: B 83 LEU cc_start: 0.7386 (OUTLIER) cc_final: 0.6837 (pp) REVERT: B 91 MET cc_start: 0.7868 (mtt) cc_final: 0.7504 (mtt) REVERT: B 157 MET cc_start: 0.7769 (ttm) cc_final: 0.7396 (tpt) REVERT: B 186 LYS cc_start: 0.7951 (ttpp) cc_final: 0.7356 (ttmt) REVERT: B 214 ASN cc_start: 0.8769 (m110) cc_final: 0.8253 (m110) REVERT: B 240 LEU cc_start: 0.8356 (tp) cc_final: 0.8109 (tp) REVERT: B 245 ARG cc_start: 0.8629 (ttm170) cc_final: 0.8078 (tpp80) REVERT: B 252 ASP cc_start: 0.8197 (OUTLIER) cc_final: 0.7854 (p0) REVERT: B 357 MET cc_start: 0.8236 (mtt) cc_final: 0.7976 (mtp) REVERT: B 386 GLU cc_start: 0.7600 (mp0) cc_final: 0.7181 (mp0) REVERT: B 405 ARG cc_start: 0.8559 (mtt180) cc_final: 0.7584 (mmt180) REVERT: B 441 ASP cc_start: 0.7937 (t0) cc_final: 0.7461 (t0) REVERT: B 456 GLU cc_start: 0.8636 (tt0) cc_final: 0.8403 (tt0) REVERT: B 467 ARG cc_start: 0.8803 (tpp-160) cc_final: 0.8111 (ttt-90) REVERT: B 482 ARG cc_start: 0.8799 (tpp-160) cc_final: 0.8517 (tpp80) REVERT: B 493 ARG cc_start: 0.8854 (mtp-110) cc_final: 0.8511 (mtm110) REVERT: B 503 ARG cc_start: 0.8244 (ttp80) cc_final: 0.7783 (ttp80) REVERT: B 512 MET cc_start: 0.7975 (ttm) cc_final: 0.7663 (mtt) REVERT: B 520 ASP cc_start: 0.8726 (t70) cc_final: 0.8372 (m-30) REVERT: B 695 ASN cc_start: 0.9308 (t0) cc_final: 0.9076 (t0) REVERT: B 719 PHE cc_start: 0.8749 (m-80) cc_final: 0.8294 (m-80) REVERT: B 736 ARG cc_start: 0.8258 (mtm-85) cc_final: 0.7968 (mtm-85) REVERT: B 737 GLN cc_start: 0.8108 (mm-40) cc_final: 0.7744 (mm-40) REVERT: B 744 ILE cc_start: 0.5755 (OUTLIER) cc_final: 0.5548 (mt) REVERT: B 760 MET cc_start: 0.8198 (ttp) cc_final: 0.7906 (ttp) REVERT: B 764 GLU cc_start: 0.8683 (tp30) cc_final: 0.8024 (tp30) REVERT: B 770 ASP cc_start: 0.8826 (t70) cc_final: 0.8620 (t70) REVERT: B 786 LEU cc_start: 0.8651 (mt) cc_final: 0.8349 (mt) REVERT: B 814 ARG cc_start: 0.8306 (mmm160) cc_final: 0.7530 (mtp85) REVERT: B 844 ASP cc_start: 0.7050 (OUTLIER) cc_final: 0.6368 (t70) REVERT: B 856 MET cc_start: 0.8573 (ttm) cc_final: 0.8329 (ttm) REVERT: B 884 GLN cc_start: 0.8593 (pt0) cc_final: 0.7619 (pm20) REVERT: B 909 ASP cc_start: 0.8607 (p0) cc_final: 0.8136 (p0) REVERT: B 919 ASN cc_start: 0.9632 (OUTLIER) cc_final: 0.9344 (m-40) REVERT: B 1011 MET cc_start: 0.9162 (mtp) cc_final: 0.8851 (mtp) REVERT: B 1063 ILE cc_start: 0.8557 (OUTLIER) cc_final: 0.8319 (tt) REVERT: B 1080 ASN cc_start: 0.8225 (t0) cc_final: 0.7720 (t0) REVERT: B 1105 ASP cc_start: 0.8772 (t0) cc_final: 0.8338 (t0) REVERT: B 1146 GLU cc_start: 0.9023 (pm20) cc_final: 0.8442 (pm20) REVERT: B 1150 MET cc_start: 0.9122 (tmm) cc_final: 0.8707 (ppp) REVERT: B 1181 MET cc_start: 0.8213 (OUTLIER) cc_final: 0.7781 (ttp) REVERT: B 1241 ASP cc_start: 0.9004 (t0) cc_final: 0.8575 (t0) REVERT: B 1250 GLU cc_start: 0.8563 (mm-30) cc_final: 0.7771 (mm-30) REVERT: B 1319 GLN cc_start: 0.8872 (mm-40) cc_final: 0.8645 (mm-40) REVERT: B 1324 ILE cc_start: 0.9347 (tp) cc_final: 0.8920 (tt) REVERT: B 1354 TYR cc_start: 0.8756 (p90) cc_final: 0.8304 (p90) REVERT: C 60 ARG cc_start: 0.8784 (ptp-170) cc_final: 0.8063 (mpt180) REVERT: C 62 GLU cc_start: 0.8482 (tp30) cc_final: 0.8196 (tp30) REVERT: C 169 ASP cc_start: 0.9196 (t0) cc_final: 0.8951 (t70) REVERT: C 171 MET cc_start: 0.8683 (mmm) cc_final: 0.8393 (mmm) REVERT: C 198 GLU cc_start: 0.7889 (mt-10) cc_final: 0.7433 (mt-10) REVERT: C 211 GLN cc_start: 0.8412 (mp10) cc_final: 0.8167 (mp10) REVERT: C 217 GLN cc_start: 0.8366 (tm-30) cc_final: 0.7905 (tm-30) REVERT: C 278 ASN cc_start: 0.8143 (p0) cc_final: 0.7868 (t0) REVERT: C 294 GLU cc_start: 0.8422 (mt-10) cc_final: 0.7662 (tt0) REVERT: C 361 ARG cc_start: 0.8308 (mmm-85) cc_final: 0.7711 (mpt-90) REVERT: C 413 LYS cc_start: 0.8797 (mmtt) cc_final: 0.8217 (mttm) REVERT: C 456 GLU cc_start: 0.8409 (tt0) cc_final: 0.7878 (mt-10) REVERT: C 484 GLN cc_start: 0.7894 (tt0) cc_final: 0.7560 (mm110) REVERT: C 514 GLN cc_start: 0.9227 (mm-40) cc_final: 0.8929 (mm-40) REVERT: C 675 ARG cc_start: 0.8325 (mmm-85) cc_final: 0.8056 (mmm-85) REVERT: C 725 ARG cc_start: 0.8404 (ptm-80) cc_final: 0.7502 (ppt170) REVERT: C 728 GLU cc_start: 0.7923 (mm-30) cc_final: 0.7518 (mm-30) REVERT: C 748 HIS cc_start: 0.7203 (m-70) cc_final: 0.6689 (m-70) REVERT: C 753 ASP cc_start: 0.7154 (t0) cc_final: 0.6876 (t0) REVERT: C 795 ASN cc_start: 0.8112 (t0) cc_final: 0.7733 (t0) REVERT: C 813 TYR cc_start: 0.7805 (t80) cc_final: 0.7496 (t80) REVERT: C 867 ASP cc_start: 0.8246 (t0) cc_final: 0.8011 (t0) REVERT: C 952 LEU cc_start: 0.9289 (tp) cc_final: 0.9014 (tp) REVERT: C 957 LYS cc_start: 0.8517 (ttpp) cc_final: 0.8062 (ptmm) REVERT: C 1016 SER cc_start: 0.8466 (OUTLIER) cc_final: 0.7864 (p) REVERT: C 1027 HIS cc_start: 0.8829 (m90) cc_final: 0.8521 (m90) REVERT: C 1067 GLU cc_start: 0.8299 (tp30) cc_final: 0.7447 (tt0) REVERT: C 1106 MET cc_start: 0.8923 (mmm) cc_final: 0.8570 (tpp) REVERT: C 1203 ASP cc_start: 0.8407 (t70) cc_final: 0.7657 (t0) REVERT: C 1212 LYS cc_start: 0.8350 (ttmm) cc_final: 0.8054 (ttmt) REVERT: C 1250 GLU cc_start: 0.8702 (mt-10) cc_final: 0.8096 (mt-10) REVERT: C 1262 CYS cc_start: 0.9199 (m) cc_final: 0.8905 (m) REVERT: C 1268 THR cc_start: 0.8963 (p) cc_final: 0.8607 (p) REVERT: C 1279 PHE cc_start: 0.7814 (m-80) cc_final: 0.7015 (m-80) REVERT: C 1283 ASP cc_start: 0.7960 (p0) cc_final: 0.7702 (p0) REVERT: C 1296 ASP cc_start: 0.8523 (t0) cc_final: 0.7977 (m-30) REVERT: C 1312 GLU cc_start: 0.7429 (mp0) cc_final: 0.6590 (mp0) REVERT: C 1330 LEU cc_start: 0.8414 (mt) cc_final: 0.7811 (mp) REVERT: C 1334 GLU cc_start: 0.7041 (tm-30) cc_final: 0.6806 (tm-30) REVERT: D 78 ILE cc_start: 0.7447 (mt) cc_final: 0.7228 (mp) REVERT: D 91 MET cc_start: 0.9020 (mtp) cc_final: 0.8752 (mtp) REVERT: D 157 MET cc_start: 0.8516 (mmm) cc_final: 0.8160 (tpp) REVERT: D 365 LYS cc_start: 0.8564 (mtpp) cc_final: 0.8347 (mtpt) REVERT: D 369 MET cc_start: 0.8656 (mmm) cc_final: 0.8438 (mmm) REVERT: D 438 GLN cc_start: 0.7628 (tt0) cc_final: 0.7100 (tt0) REVERT: D 502 ARG cc_start: 0.8448 (tpp80) cc_final: 0.7812 (tpp80) REVERT: D 577 GLU cc_start: 0.8328 (tp30) cc_final: 0.7807 (tp30) REVERT: D 580 GLU cc_start: 0.8740 (tm-30) cc_final: 0.7897 (tm-30) REVERT: D 583 ARG cc_start: 0.7866 (mmm160) cc_final: 0.6522 (ptp-170) REVERT: D 611 TYR cc_start: 0.9092 (m-80) cc_final: 0.8267 (m-80) REVERT: D 640 HIS cc_start: 0.7510 (m90) cc_final: 0.7240 (m90) REVERT: D 643 GLN cc_start: 0.8532 (tt0) cc_final: 0.8154 (mt0) REVERT: D 722 HIS cc_start: 0.8392 (m-70) cc_final: 0.7996 (m170) REVERT: D 735 ASP cc_start: 0.8172 (t0) cc_final: 0.7761 (t0) REVERT: D 753 ASP cc_start: 0.8440 (t0) cc_final: 0.7927 (t0) REVERT: D 757 LEU cc_start: 0.8504 (mm) cc_final: 0.8121 (mm) REVERT: D 760 MET cc_start: 0.7176 (OUTLIER) cc_final: 0.6878 (mmt) REVERT: D 777 GLU cc_start: 0.8291 (tm-30) cc_final: 0.7716 (tm-30) REVERT: D 900 ASP cc_start: 0.8342 (p0) cc_final: 0.8134 (p0) REVERT: D 954 ASP cc_start: 0.7707 (t0) cc_final: 0.7340 (t0) REVERT: D 982 GLU cc_start: 0.8188 (tp30) cc_final: 0.7792 (tp30) REVERT: D 1006 MET cc_start: 0.7805 (tpp) cc_final: 0.7382 (mmm) REVERT: D 1011 MET cc_start: 0.8938 (mtp) cc_final: 0.8393 (mtm) REVERT: D 1020 LEU cc_start: 0.8048 (OUTLIER) cc_final: 0.7597 (mm) REVERT: D 1069 ARG cc_start: 0.3744 (mmm160) cc_final: 0.2867 (mtp-110) REVERT: D 1075 TYR cc_start: 0.7897 (m-80) cc_final: 0.7115 (m-10) REVERT: D 1088 LEU cc_start: 0.8194 (mt) cc_final: 0.7689 (mt) REVERT: D 1101 ARG cc_start: 0.7814 (mtm110) cc_final: 0.6871 (ttt180) REVERT: D 1102 VAL cc_start: 0.9233 (t) cc_final: 0.8902 (t) REVERT: D 1126 GLU cc_start: 0.8927 (mm-30) cc_final: 0.8212 (mm-30) REVERT: D 1129 ARG cc_start: 0.8318 (mtp85) cc_final: 0.8033 (mtp-110) REVERT: D 1138 GLU cc_start: 0.8377 (pt0) cc_final: 0.8035 (pt0) REVERT: D 1150 MET cc_start: 0.7208 (tpp) cc_final: 0.6653 (tpp) REVERT: D 1153 PHE cc_start: 0.6911 (t80) cc_final: 0.6521 (t80) REVERT: D 1173 GLU cc_start: 0.8064 (mm-30) cc_final: 0.7601 (mm-30) REVERT: D 1205 TYR cc_start: 0.9021 (m-80) cc_final: 0.8793 (m-10) REVERT: D 1232 TRP cc_start: 0.9260 (m-10) cc_final: 0.8832 (m-10) REVERT: D 1277 THR cc_start: 0.7843 (OUTLIER) cc_final: 0.7328 (p) REVERT: D 1280 LYS cc_start: 0.8168 (mtpp) cc_final: 0.7340 (mptt) REVERT: D 1333 MET cc_start: 0.9099 (tpt) cc_final: 0.8845 (tpt) REVERT: D 1334 GLU cc_start: 0.7936 (mm-30) cc_final: 0.6667 (mt-10) REVERT: D 1353 ASN cc_start: 0.8931 (m-40) cc_final: 0.8621 (m110) REVERT: D 1362 LEU cc_start: 0.9073 (OUTLIER) cc_final: 0.8696 (mm) REVERT: Y 33 GLU cc_start: 0.4688 (OUTLIER) cc_final: 0.3743 (tt0) REVERT: Y 91 MET cc_start: 0.8200 (mtp) cc_final: 0.7943 (mtm) REVERT: Y 157 MET cc_start: 0.7644 (ttm) cc_final: 0.7094 (tmm) REVERT: Y 181 GLN cc_start: 0.8848 (tp40) cc_final: 0.8228 (tt0) REVERT: Y 213 SER cc_start: 0.7361 (OUTLIER) cc_final: 0.7039 (p) REVERT: Y 415 LYS cc_start: 0.9046 (ttpp) cc_final: 0.8504 (ttpp) REVERT: Y 418 ASP cc_start: 0.8564 (t0) cc_final: 0.7972 (t0) REVERT: Y 439 LYS cc_start: 0.9452 (ttmt) cc_final: 0.8987 (ttpp) REVERT: Y 504 GLU cc_start: 0.8424 (tp30) cc_final: 0.7617 (tp30) REVERT: Y 520 ASP cc_start: 0.9138 (t0) cc_final: 0.8881 (t0) REVERT: Y 533 LEU cc_start: 0.8832 (mp) cc_final: 0.8586 (mp) REVERT: Y 538 ASP cc_start: 0.6946 (t0) cc_final: 0.6313 (t0) REVERT: Y 543 GLN cc_start: 0.7957 (tm-30) cc_final: 0.7586 (tp-100) REVERT: Y 577 GLU cc_start: 0.9021 (tp30) cc_final: 0.8361 (tp30) REVERT: Y 580 GLU cc_start: 0.8653 (OUTLIER) cc_final: 0.8101 (tm-30) REVERT: Y 614 ASP cc_start: 0.8903 (t0) cc_final: 0.8491 (t0) REVERT: Y 637 ASN cc_start: 0.8204 (t0) cc_final: 0.7488 (t0) REVERT: Y 644 LEU cc_start: 0.8750 (pp) cc_final: 0.8444 (pp) REVERT: Y 646 VAL cc_start: 0.9295 (m) cc_final: 0.8841 (p) REVERT: Y 661 LEU cc_start: 0.8984 (OUTLIER) cc_final: 0.8761 (mt) REVERT: Y 694 ASN cc_start: 0.9332 (p0) cc_final: 0.8679 (p0) REVERT: Y 725 ARG cc_start: 0.7270 (ttp80) cc_final: 0.6914 (ttp80) REVERT: Y 769 ASP cc_start: 0.8448 (OUTLIER) cc_final: 0.6833 (p0) REVERT: Y 803 ASN cc_start: 0.7682 (p0) cc_final: 0.6811 (p0) REVERT: Y 862 GLU cc_start: 0.7250 (tt0) cc_final: 0.6881 (tt0) REVERT: Y 874 GLN cc_start: 0.7040 (tt0) cc_final: 0.6782 (tt0) REVERT: Y 932 GLU cc_start: 0.7273 (tm-30) cc_final: 0.7059 (tm-30) REVERT: Y 962 GLU cc_start: 0.8696 (tp30) cc_final: 0.8229 (tp30) REVERT: Y 965 HIS cc_start: 0.3465 (m-70) cc_final: 0.1886 (p90) REVERT: Y 966 TYR cc_start: 0.6955 (OUTLIER) cc_final: 0.5704 (m-10) REVERT: Y 1025 LYS cc_start: 0.8937 (mttt) cc_final: 0.8448 (mtpt) REVERT: Y 1067 GLU cc_start: 0.5467 (mt-10) cc_final: 0.5042 (pt0) REVERT: Y 1159 ARG cc_start: 0.7971 (mmm-85) cc_final: 0.7595 (mmp80) REVERT: Y 1181 MET cc_start: 0.7961 (ppp) cc_final: 0.7117 (ppp) REVERT: Y 1241 ASP cc_start: 0.8008 (t0) cc_final: 0.7621 (t0) REVERT: Y 1333 MET cc_start: 0.8855 (tpp) cc_final: 0.8557 (tpp) REVERT: Y 1348 GLU cc_start: 0.7123 (mm-30) cc_final: 0.6519 (mm-30) REVERT: Z 29 GLU cc_start: 0.7776 (mm-30) cc_final: 0.7348 (mm-30) REVERT: Z 30 GLU cc_start: 0.9019 (tt0) cc_final: 0.8350 (mm-30) REVERT: Z 31 MET cc_start: 0.8970 (ttt) cc_final: 0.8015 (ttt) REVERT: Z 122 LYS cc_start: 0.8558 (mppt) cc_final: 0.8146 (mmtm) REVERT: Z 126 THR cc_start: 0.8944 (t) cc_final: 0.8678 (t) REVERT: Z 236 ARG cc_start: 0.7833 (mtt90) cc_final: 0.7466 (mtm110) REVERT: Z 257 ASN cc_start: 0.7356 (t0) cc_final: 0.6841 (t0) REVERT: Z 273 MET cc_start: 0.8628 (ttp) cc_final: 0.8319 (ttp) REVERT: Z 275 SER cc_start: 0.9432 (t) cc_final: 0.8924 (p) REVERT: Z 284 MET cc_start: 0.8320 (mtp) cc_final: 0.8010 (mtp) REVERT: Z 294 GLU cc_start: 0.8017 (tt0) cc_final: 0.7100 (tp30) REVERT: Z 305 PHE cc_start: 0.8449 (t80) cc_final: 0.8154 (t80) REVERT: Z 355 LEU cc_start: 0.7865 (OUTLIER) cc_final: 0.7617 (pp) REVERT: Z 438 GLN cc_start: 0.8364 (tt0) cc_final: 0.8115 (tt0) REVERT: Z 500 ARG cc_start: 0.7782 (tpp80) cc_final: 0.7563 (tpp80) REVERT: Z 592 GLU cc_start: 0.8064 (pm20) cc_final: 0.7532 (tp30) REVERT: Z 620 ASN cc_start: 0.8453 (t0) cc_final: 0.7753 (t0) REVERT: Z 627 ILE cc_start: 0.8337 (OUTLIER) cc_final: 0.7865 (mt) REVERT: Z 637 ASN cc_start: 0.8886 (t0) cc_final: 0.8643 (t0) REVERT: Z 675 ARG cc_start: 0.8298 (mtp-110) cc_final: 0.8065 (ttp80) REVERT: Z 682 ARG cc_start: 0.8263 (tpp80) cc_final: 0.7857 (ttm-80) REVERT: Z 786 LEU cc_start: 0.8291 (mt) cc_final: 0.7928 (mt) REVERT: Z 820 MET cc_start: 0.7841 (ttt) cc_final: 0.7612 (ttt) REVERT: Z 859 GLU cc_start: 0.7725 (mp0) cc_final: 0.7137 (mp0) REVERT: Z 895 VAL cc_start: 0.8806 (t) cc_final: 0.8578 (t) REVERT: Z 1043 GLU cc_start: 0.7382 (tm-30) cc_final: 0.7144 (tm-30) REVERT: Z 1112 ASP cc_start: 0.8999 (OUTLIER) cc_final: 0.8174 (p0) REVERT: Z 1158 GLU cc_start: 0.7873 (tp30) cc_final: 0.6925 (tp30) REVERT: Z 1200 LEU cc_start: 0.8477 (mt) cc_final: 0.8133 (mp) REVERT: Z 1206 ASP cc_start: 0.8595 (t0) cc_final: 0.7879 (t0) REVERT: Z 1310 LEU cc_start: 0.8483 (mp) cc_final: 0.8280 (mt) REVERT: Z 1312 GLU cc_start: 0.7788 (mp0) cc_final: 0.7136 (mp0) REVERT: Z 1333 MET cc_start: 0.9088 (tpp) cc_final: 0.8869 (tpp) REVERT: Z 1334 GLU cc_start: 0.8407 (mm-30) cc_final: 0.8171 (mm-30) REVERT: Z 1338 LYS cc_start: 0.8588 (mtpt) cc_final: 0.8327 (mtpp) REVERT: Z 1368 PHE cc_start: 0.7606 (OUTLIER) cc_final: 0.6911 (m-10) outliers start: 638 outliers final: 463 residues processed: 3175 average time/residue: 0.8778 time to fit residues: 4813.9222 Evaluate side-chains 3206 residues out of total 10859 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 501 poor density : 2705 time to evaluate : 8.346 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 29 VAL Chi-restraints excluded: chain x residue 52 LEU Chi-restraints excluded: chain x residue 58 LEU Chi-restraints excluded: chain x residue 73 LEU Chi-restraints excluded: chain x residue 76 VAL Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 126 GLU Chi-restraints excluded: chain x residue 139 SER Chi-restraints excluded: chain x residue 157 VAL Chi-restraints excluded: chain x residue 167 ILE Chi-restraints excluded: chain x residue 174 VAL Chi-restraints excluded: chain x residue 181 VAL Chi-restraints excluded: chain x residue 210 ILE Chi-restraints excluded: chain x residue 232 CYS Chi-restraints excluded: chain x residue 246 ASP Chi-restraints excluded: chain h residue 17 SER Chi-restraints excluded: chain h residue 34 ILE Chi-restraints excluded: chain h residue 46 LEU Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain h residue 71 THR Chi-restraints excluded: chain h residue 73 MET Chi-restraints excluded: chain h residue 76 VAL Chi-restraints excluded: chain h residue 95 LEU Chi-restraints excluded: chain h residue 153 MET Chi-restraints excluded: chain h residue 161 SER Chi-restraints excluded: chain h residue 174 THR Chi-restraints excluded: chain h residue 212 SER Chi-restraints excluded: chain h residue 231 LEU Chi-restraints excluded: chain h residue 247 VAL Chi-restraints excluded: chain h residue 281 LEU Chi-restraints excluded: chain h residue 289 THR Chi-restraints excluded: chain I residue 14 HIS Chi-restraints excluded: chain I residue 79 ASN Chi-restraints excluded: chain I residue 93 THR Chi-restraints excluded: chain I residue 152 ILE Chi-restraints excluded: chain I residue 163 GLU Chi-restraints excluded: chain I residue 175 ILE Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 197 MET Chi-restraints excluded: chain I residue 237 LEU Chi-restraints excluded: chain I residue 241 LEU Chi-restraints excluded: chain I residue 260 SER Chi-restraints excluded: chain I residue 292 ASP Chi-restraints excluded: chain H residue 2228 VAL Chi-restraints excluded: chain H residue 2233 GLN Chi-restraints excluded: chain P residue 2233 GLN Chi-restraints excluded: chain n residue 45 GLN Chi-restraints excluded: chain n residue 70 LEU Chi-restraints excluded: chain n residue 85 VAL Chi-restraints excluded: chain n residue 87 THR Chi-restraints excluded: chain n residue 109 CYS Chi-restraints excluded: chain n residue 134 LEU Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain n residue 176 THR Chi-restraints excluded: chain n residue 216 MET Chi-restraints excluded: chain n residue 259 VAL Chi-restraints excluded: chain n residue 275 LEU Chi-restraints excluded: chain n residue 279 ASP Chi-restraints excluded: chain n residue 290 VAL Chi-restraints excluded: chain o residue 38 LEU Chi-restraints excluded: chain o residue 95 LEU Chi-restraints excluded: chain o residue 114 LEU Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain o residue 134 LEU Chi-restraints excluded: chain o residue 157 SER Chi-restraints excluded: chain o residue 161 SER Chi-restraints excluded: chain o residue 163 GLU Chi-restraints excluded: chain o residue 175 ILE Chi-restraints excluded: chain o residue 199 THR Chi-restraints excluded: chain o residue 205 SER Chi-restraints excluded: chain o residue 217 THR Chi-restraints excluded: chain o residue 226 ASP Chi-restraints excluded: chain o residue 231 LEU Chi-restraints excluded: chain o residue 237 LEU Chi-restraints excluded: chain o residue 259 VAL Chi-restraints excluded: chain o residue 262 ASP Chi-restraints excluded: chain o residue 280 ASP Chi-restraints excluded: chain o residue 296 ASP Chi-restraints excluded: chain g residue 204 VAL Chi-restraints excluded: chain g residue 206 THR Chi-restraints excluded: chain g residue 209 ILE Chi-restraints excluded: chain g residue 235 ILE Chi-restraints excluded: chain g residue 247 VAL Chi-restraints excluded: chain m residue 35 VAL Chi-restraints excluded: chain m residue 38 LEU Chi-restraints excluded: chain m residue 98 THR Chi-restraints excluded: chain m residue 102 LEU Chi-restraints excluded: chain m residue 166 MET Chi-restraints excluded: chain m residue 178 THR Chi-restraints excluded: chain m residue 190 VAL Chi-restraints excluded: chain m residue 207 SER Chi-restraints excluded: chain m residue 247 VAL Chi-restraints excluded: chain m residue 281 VAL Chi-restraints excluded: chain M residue 2 GLU Chi-restraints excluded: chain M residue 18 ASP Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain M residue 32 LEU Chi-restraints excluded: chain M residue 64 ASP Chi-restraints excluded: chain M residue 122 VAL Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain M residue 146 THR Chi-restraints excluded: chain M residue 163 PHE Chi-restraints excluded: chain M residue 361 ILE Chi-restraints excluded: chain M residue 364 GLU Chi-restraints excluded: chain M residue 420 VAL Chi-restraints excluded: chain M residue 482 ARG Chi-restraints excluded: chain M residue 504 VAL Chi-restraints excluded: chain M residue 520 VAL Chi-restraints excluded: chain M residue 535 LEU Chi-restraints excluded: chain M residue 545 VAL Chi-restraints excluded: chain N residue 35 LEU Chi-restraints excluded: chain N residue 68 LEU Chi-restraints excluded: chain N residue 72 VAL Chi-restraints excluded: chain N residue 77 GLU Chi-restraints excluded: chain O residue 24 LEU Chi-restraints excluded: chain O residue 35 LEU Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 20 LEU Chi-restraints excluded: chain 1 residue 50 THR Chi-restraints excluded: chain 1 residue 60 LEU Chi-restraints excluded: chain 1 residue 73 LEU Chi-restraints excluded: chain 1 residue 112 THR Chi-restraints excluded: chain 1 residue 143 THR Chi-restraints excluded: chain 1 residue 145 VAL Chi-restraints excluded: chain 1 residue 157 VAL Chi-restraints excluded: chain 1 residue 174 VAL Chi-restraints excluded: chain 1 residue 225 LEU Chi-restraints excluded: chain 1 residue 253 ILE Chi-restraints excluded: chain 1 residue 271 LEU Chi-restraints excluded: chain 1 residue 272 ILE Chi-restraints excluded: chain 1 residue 276 ASP Chi-restraints excluded: chain Q residue 27 GLU Chi-restraints excluded: chain Q residue 46 LYS Chi-restraints excluded: chain R residue 48 THR Chi-restraints excluded: chain R residue 53 LEU Chi-restraints excluded: chain R residue 55 ASN Chi-restraints excluded: chain R residue 65 LEU Chi-restraints excluded: chain S residue 37 HIS Chi-restraints excluded: chain S residue 45 SER Chi-restraints excluded: chain S residue 73 THR Chi-restraints excluded: chain i residue 64 LEU Chi-restraints excluded: chain i residue 65 LEU Chi-restraints excluded: chain i residue 67 MET Chi-restraints excluded: chain i residue 70 VAL Chi-restraints excluded: chain j residue 65 LEU Chi-restraints excluded: chain a residue 95 VAL Chi-restraints excluded: chain a residue 111 GLN Chi-restraints excluded: chain a residue 148 LEU Chi-restraints excluded: chain a residue 154 VAL Chi-restraints excluded: chain a residue 160 VAL Chi-restraints excluded: chain a residue 229 LEU Chi-restraints excluded: chain a residue 230 LEU Chi-restraints excluded: chain a residue 239 VAL Chi-restraints excluded: chain a residue 255 LEU Chi-restraints excluded: chain a residue 272 VAL Chi-restraints excluded: chain a residue 288 SER Chi-restraints excluded: chain a residue 295 THR Chi-restraints excluded: chain a residue 324 ASP Chi-restraints excluded: chain a residue 326 ASN Chi-restraints excluded: chain a residue 343 SER Chi-restraints excluded: chain a residue 358 ASP Chi-restraints excluded: chain a residue 367 VAL Chi-restraints excluded: chain a residue 375 VAL Chi-restraints excluded: chain a residue 404 ASP Chi-restraints excluded: chain a residue 417 ASN Chi-restraints excluded: chain a residue 419 THR Chi-restraints excluded: chain a residue 426 THR Chi-restraints excluded: chain a residue 440 ILE Chi-restraints excluded: chain a residue 495 ILE Chi-restraints excluded: chain a residue 501 VAL Chi-restraints excluded: chain a residue 518 VAL Chi-restraints excluded: chain a residue 541 HIS Chi-restraints excluded: chain a residue 552 CYS Chi-restraints excluded: chain a residue 584 LEU Chi-restraints excluded: chain a residue 594 LEU Chi-restraints excluded: chain a residue 602 THR Chi-restraints excluded: chain a residue 603 SER Chi-restraints excluded: chain a residue 609 LEU Chi-restraints excluded: chain a residue 612 LEU Chi-restraints excluded: chain a residue 613 VAL Chi-restraints excluded: chain a residue 683 LEU Chi-restraints excluded: chain a residue 701 GLU Chi-restraints excluded: chain a residue 703 LEU Chi-restraints excluded: chain a residue 728 GLU Chi-restraints excluded: chain a residue 763 ASP Chi-restraints excluded: chain a residue 787 CYS Chi-restraints excluded: chain a residue 800 LEU Chi-restraints excluded: chain a residue 820 MET Chi-restraints excluded: chain a residue 857 LEU Chi-restraints excluded: chain a residue 931 ILE Chi-restraints excluded: chain a residue 935 LEU Chi-restraints excluded: chain a residue 937 VAL Chi-restraints excluded: chain a residue 960 VAL Chi-restraints excluded: chain a residue 989 SER Chi-restraints excluded: chain a residue 1008 LEU Chi-restraints excluded: chain a residue 1019 SER Chi-restraints excluded: chain a residue 1020 LEU Chi-restraints excluded: chain a residue 1022 LEU Chi-restraints excluded: chain a residue 1035 THR Chi-restraints excluded: chain a residue 1083 THR Chi-restraints excluded: chain a residue 1093 ASN Chi-restraints excluded: chain a residue 1094 THR Chi-restraints excluded: chain a residue 1095 CYS Chi-restraints excluded: chain a residue 1100 ASN Chi-restraints excluded: chain a residue 1113 LEU Chi-restraints excluded: chain a residue 1121 VAL Chi-restraints excluded: chain a residue 1147 THR Chi-restraints excluded: chain a residue 1148 ILE Chi-restraints excluded: chain a residue 1151 LEU Chi-restraints excluded: chain a residue 1164 THR Chi-restraints excluded: chain a residue 1173 GLU Chi-restraints excluded: chain a residue 1179 VAL Chi-restraints excluded: chain a residue 1224 THR Chi-restraints excluded: chain a residue 1251 ARG Chi-restraints excluded: chain a residue 1260 SER Chi-restraints excluded: chain a residue 1303 CYS Chi-restraints excluded: chain a residue 1310 LEU Chi-restraints excluded: chain a residue 1328 THR Chi-restraints excluded: chain a residue 1362 LEU Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 88 THR Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 161 LEU Chi-restraints excluded: chain A residue 193 VAL Chi-restraints excluded: chain A residue 244 THR Chi-restraints excluded: chain A residue 397 VAL Chi-restraints excluded: chain A residue 463 THR Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 556 ILE Chi-restraints excluded: chain A residue 593 THR Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 609 LEU Chi-restraints excluded: chain A residue 670 LEU Chi-restraints excluded: chain A residue 671 LEU Chi-restraints excluded: chain A residue 683 LEU Chi-restraints excluded: chain A residue 703 LEU Chi-restraints excluded: chain A residue 730 VAL Chi-restraints excluded: chain A residue 732 VAL Chi-restraints excluded: chain A residue 768 VAL Chi-restraints excluded: chain A residue 779 THR Chi-restraints excluded: chain A residue 892 VAL Chi-restraints excluded: chain A residue 907 LEU Chi-restraints excluded: chain A residue 911 ILE Chi-restraints excluded: chain A residue 948 ILE Chi-restraints excluded: chain A residue 997 THR Chi-restraints excluded: chain A residue 1001 VAL Chi-restraints excluded: chain A residue 1044 VAL Chi-restraints excluded: chain A residue 1070 ASP Chi-restraints excluded: chain A residue 1175 ILE Chi-restraints excluded: chain A residue 1200 LEU Chi-restraints excluded: chain A residue 1272 ILE Chi-restraints excluded: chain A residue 1305 GLU Chi-restraints excluded: chain A residue 1366 MET Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 135 CYS Chi-restraints excluded: chain B residue 197 VAL Chi-restraints excluded: chain B residue 252 ASP Chi-restraints excluded: chain B residue 262 THR Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 359 VAL Chi-restraints excluded: chain B residue 397 VAL Chi-restraints excluded: chain B residue 414 VAL Chi-restraints excluded: chain B residue 434 ASP Chi-restraints excluded: chain B residue 440 ILE Chi-restraints excluded: chain B residue 446 LEU Chi-restraints excluded: chain B residue 517 VAL Chi-restraints excluded: chain B residue 518 VAL Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 640 HIS Chi-restraints excluded: chain B residue 678 VAL Chi-restraints excluded: chain B residue 698 LEU Chi-restraints excluded: chain B residue 703 LEU Chi-restraints excluded: chain B residue 732 VAL Chi-restraints excluded: chain B residue 744 ILE Chi-restraints excluded: chain B residue 804 LEU Chi-restraints excluded: chain B residue 844 ASP Chi-restraints excluded: chain B residue 858 THR Chi-restraints excluded: chain B residue 893 LEU Chi-restraints excluded: chain B residue 919 ASN Chi-restraints excluded: chain B residue 937 VAL Chi-restraints excluded: chain B residue 977 THR Chi-restraints excluded: chain B residue 987 LEU Chi-restraints excluded: chain B residue 997 THR Chi-restraints excluded: chain B residue 1016 SER Chi-restraints excluded: chain B residue 1020 LEU Chi-restraints excluded: chain B residue 1034 LEU Chi-restraints excluded: chain B residue 1048 LEU Chi-restraints excluded: chain B residue 1056 SER Chi-restraints excluded: chain B residue 1063 ILE Chi-restraints excluded: chain B residue 1064 VAL Chi-restraints excluded: chain B residue 1176 LEU Chi-restraints excluded: chain B residue 1181 MET Chi-restraints excluded: chain B residue 1228 THR Chi-restraints excluded: chain B residue 1257 LYS Chi-restraints excluded: chain B residue 1286 LEU Chi-restraints excluded: chain B residue 1326 SER Chi-restraints excluded: chain B residue 1327 THR Chi-restraints excluded: chain B residue 1360 ILE Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain C residue 126 THR Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 176 ILE Chi-restraints excluded: chain C residue 222 LYS Chi-restraints excluded: chain C residue 270 SER Chi-restraints excluded: chain C residue 272 VAL Chi-restraints excluded: chain C residue 314 THR Chi-restraints excluded: chain C residue 342 ASP Chi-restraints excluded: chain C residue 344 LEU Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 375 VAL Chi-restraints excluded: chain C residue 388 ASN Chi-restraints excluded: chain C residue 414 VAL Chi-restraints excluded: chain C residue 441 ASP Chi-restraints excluded: chain C residue 515 ASP Chi-restraints excluded: chain C residue 517 VAL Chi-restraints excluded: chain C residue 518 VAL Chi-restraints excluded: chain C residue 538 ASP Chi-restraints excluded: chain C residue 557 VAL Chi-restraints excluded: chain C residue 640 HIS Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 661 LEU Chi-restraints excluded: chain C residue 683 LEU Chi-restraints excluded: chain C residue 687 ILE Chi-restraints excluded: chain C residue 752 SER Chi-restraints excluded: chain C residue 754 VAL Chi-restraints excluded: chain C residue 777 GLU Chi-restraints excluded: chain C residue 786 LEU Chi-restraints excluded: chain C residue 800 LEU Chi-restraints excluded: chain C residue 804 LEU Chi-restraints excluded: chain C residue 870 THR Chi-restraints excluded: chain C residue 883 VAL Chi-restraints excluded: chain C residue 886 VAL Chi-restraints excluded: chain C residue 924 VAL Chi-restraints excluded: chain C residue 970 ASP Chi-restraints excluded: chain C residue 975 LEU Chi-restraints excluded: chain C residue 1016 SER Chi-restraints excluded: chain C residue 1035 THR Chi-restraints excluded: chain C residue 1044 VAL Chi-restraints excluded: chain C residue 1058 ILE Chi-restraints excluded: chain C residue 1073 THR Chi-restraints excluded: chain C residue 1108 VAL Chi-restraints excluded: chain C residue 1144 ASP Chi-restraints excluded: chain C residue 1150 MET Chi-restraints excluded: chain C residue 1164 THR Chi-restraints excluded: chain C residue 1198 CYS Chi-restraints excluded: chain C residue 1249 ARG Chi-restraints excluded: chain C residue 1270 GLU Chi-restraints excluded: chain C residue 1277 THR Chi-restraints excluded: chain C residue 1297 THR Chi-restraints excluded: chain D residue 82 ASP Chi-restraints excluded: chain D residue 86 LEU Chi-restraints excluded: chain D residue 88 THR Chi-restraints excluded: chain D residue 182 THR Chi-restraints excluded: chain D residue 183 LEU Chi-restraints excluded: chain D residue 184 LEU Chi-restraints excluded: chain D residue 273 MET Chi-restraints excluded: chain D residue 302 TYR Chi-restraints excluded: chain D residue 322 LEU Chi-restraints excluded: chain D residue 388 ASN Chi-restraints excluded: chain D residue 389 VAL Chi-restraints excluded: chain D residue 401 LEU Chi-restraints excluded: chain D residue 414 VAL Chi-restraints excluded: chain D residue 440 ILE Chi-restraints excluded: chain D residue 475 MET Chi-restraints excluded: chain D residue 518 VAL Chi-restraints excluded: chain D residue 519 THR Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 527 ILE Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 533 LEU Chi-restraints excluded: chain D residue 602 THR Chi-restraints excluded: chain D residue 629 THR Chi-restraints excluded: chain D residue 685 THR Chi-restraints excluded: chain D residue 751 VAL Chi-restraints excluded: chain D residue 754 VAL Chi-restraints excluded: chain D residue 760 MET Chi-restraints excluded: chain D residue 857 LEU Chi-restraints excluded: chain D residue 873 LEU Chi-restraints excluded: chain D residue 909 ASP Chi-restraints excluded: chain D residue 914 GLN Chi-restraints excluded: chain D residue 923 VAL Chi-restraints excluded: chain D residue 931 ILE Chi-restraints excluded: chain D residue 934 SER Chi-restraints excluded: chain D residue 935 LEU Chi-restraints excluded: chain D residue 995 SER Chi-restraints excluded: chain D residue 1008 LEU Chi-restraints excluded: chain D residue 1020 LEU Chi-restraints excluded: chain D residue 1058 ILE Chi-restraints excluded: chain D residue 1063 ILE Chi-restraints excluded: chain D residue 1203 ASP Chi-restraints excluded: chain D residue 1254 TYR Chi-restraints excluded: chain D residue 1277 THR Chi-restraints excluded: chain D residue 1286 LEU Chi-restraints excluded: chain D residue 1303 CYS Chi-restraints excluded: chain D residue 1325 LEU Chi-restraints excluded: chain D residue 1326 SER Chi-restraints excluded: chain D residue 1362 LEU Chi-restraints excluded: chain Y residue 13 VAL Chi-restraints excluded: chain Y residue 33 GLU Chi-restraints excluded: chain Y residue 56 THR Chi-restraints excluded: chain Y residue 71 LEU Chi-restraints excluded: chain Y residue 82 ASP Chi-restraints excluded: chain Y residue 106 LEU Chi-restraints excluded: chain Y residue 142 THR Chi-restraints excluded: chain Y residue 176 ILE Chi-restraints excluded: chain Y residue 213 SER Chi-restraints excluded: chain Y residue 224 LEU Chi-restraints excluded: chain Y residue 226 THR Chi-restraints excluded: chain Y residue 229 LEU Chi-restraints excluded: chain Y residue 230 LEU Chi-restraints excluded: chain Y residue 286 LEU Chi-restraints excluded: chain Y residue 307 LEU Chi-restraints excluded: chain Y residue 408 THR Chi-restraints excluded: chain Y residue 434 ASP Chi-restraints excluded: chain Y residue 440 ILE Chi-restraints excluded: chain Y residue 508 THR Chi-restraints excluded: chain Y residue 517 VAL Chi-restraints excluded: chain Y residue 531 THR Chi-restraints excluded: chain Y residue 580 GLU Chi-restraints excluded: chain Y residue 629 THR Chi-restraints excluded: chain Y residue 661 LEU Chi-restraints excluded: chain Y residue 670 LEU Chi-restraints excluded: chain Y residue 715 LEU Chi-restraints excluded: chain Y residue 720 VAL Chi-restraints excluded: chain Y residue 732 VAL Chi-restraints excluded: chain Y residue 735 ASP Chi-restraints excluded: chain Y residue 768 VAL Chi-restraints excluded: chain Y residue 769 ASP Chi-restraints excluded: chain Y residue 806 THR Chi-restraints excluded: chain Y residue 872 LEU Chi-restraints excluded: chain Y residue 907 LEU Chi-restraints excluded: chain Y residue 916 VAL Chi-restraints excluded: chain Y residue 948 ILE Chi-restraints excluded: chain Y residue 966 TYR Chi-restraints excluded: chain Y residue 1018 VAL Chi-restraints excluded: chain Y residue 1040 ASP Chi-restraints excluded: chain Y residue 1044 VAL Chi-restraints excluded: chain Y residue 1047 LEU Chi-restraints excluded: chain Y residue 1084 VAL Chi-restraints excluded: chain Y residue 1088 LEU Chi-restraints excluded: chain Y residue 1100 ASN Chi-restraints excluded: chain Y residue 1131 ILE Chi-restraints excluded: chain Y residue 1157 SER Chi-restraints excluded: chain Y residue 1179 VAL Chi-restraints excluded: chain Y residue 1267 ASN Chi-restraints excluded: chain Y residue 1335 THR Chi-restraints excluded: chain Y residue 1337 LEU Chi-restraints excluded: chain Z residue 86 LEU Chi-restraints excluded: chain Z residue 116 VAL Chi-restraints excluded: chain Z residue 151 ILE Chi-restraints excluded: chain Z residue 161 LEU Chi-restraints excluded: chain Z residue 272 VAL Chi-restraints excluded: chain Z residue 355 LEU Chi-restraints excluded: chain Z residue 358 ASP Chi-restraints excluded: chain Z residue 409 THR Chi-restraints excluded: chain Z residue 419 THR Chi-restraints excluded: chain Z residue 440 ILE Chi-restraints excluded: chain Z residue 524 VAL Chi-restraints excluded: chain Z residue 528 THR Chi-restraints excluded: chain Z residue 531 THR Chi-restraints excluded: chain Z residue 548 THR Chi-restraints excluded: chain Z residue 600 THR Chi-restraints excluded: chain Z residue 609 LEU Chi-restraints excluded: chain Z residue 627 ILE Chi-restraints excluded: chain Z residue 670 LEU Chi-restraints excluded: chain Z residue 671 LEU Chi-restraints excluded: chain Z residue 704 SER Chi-restraints excluded: chain Z residue 720 VAL Chi-restraints excluded: chain Z residue 753 ASP Chi-restraints excluded: chain Z residue 774 THR Chi-restraints excluded: chain Z residue 802 LEU Chi-restraints excluded: chain Z residue 864 VAL Chi-restraints excluded: chain Z residue 879 LEU Chi-restraints excluded: chain Z residue 890 VAL Chi-restraints excluded: chain Z residue 900 ASP Chi-restraints excluded: chain Z residue 934 SER Chi-restraints excluded: chain Z residue 1005 VAL Chi-restraints excluded: chain Z residue 1019 SER Chi-restraints excluded: chain Z residue 1034 LEU Chi-restraints excluded: chain Z residue 1045 ASP Chi-restraints excluded: chain Z residue 1077 VAL Chi-restraints excluded: chain Z residue 1078 THR Chi-restraints excluded: chain Z residue 1099 VAL Chi-restraints excluded: chain Z residue 1112 ASP Chi-restraints excluded: chain Z residue 1137 VAL Chi-restraints excluded: chain Z residue 1138 GLU Chi-restraints excluded: chain Z residue 1164 THR Chi-restraints excluded: chain Z residue 1181 MET Chi-restraints excluded: chain Z residue 1217 HIS Chi-restraints excluded: chain Z residue 1292 CYS Chi-restraints excluded: chain Z residue 1299 THR Chi-restraints excluded: chain Z residue 1320 GLU Chi-restraints excluded: chain Z residue 1326 SER Chi-restraints excluded: chain Z residue 1327 THR Chi-restraints excluded: chain Z residue 1368 PHE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1228 random chunks: chunk 399 optimal weight: 1.9990 chunk 1068 optimal weight: 20.0000 chunk 234 optimal weight: 10.0000 chunk 696 optimal weight: 20.0000 chunk 293 optimal weight: 9.9990 chunk 1188 optimal weight: 9.9990 chunk 986 optimal weight: 0.0470 chunk 550 optimal weight: 9.9990 chunk 98 optimal weight: 0.1980 chunk 393 optimal weight: 0.9980 chunk 623 optimal weight: 3.9990 overall best weight: 1.4482 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 148 GLN n 14 HIS ** n 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 297 ASN o 7 ASN o 14 HIS ** o 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 191 GLN ** o 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 333 ASN ** M 571 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 252 ASN ** 1 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 18 HIS ** T 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 497 HIS ** a 510 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 541 HIS ** a 737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 795 ASN ** a1235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1364 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 851 GLN A1093 ASN ** A1191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1079 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1350 HIS ** C 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 637 ASN C1079 GLN C1141 GLN ** C1255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 510 ASN ** D 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 526 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 545 ASN ** D 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 649 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 676 ASN D 713 HIS D 914 GLN ** D 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 945 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 969 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 326 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 455 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y1111 GLN ** Z 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 889 HIS ** Z 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7806 moved from start: 0.3830 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 100890 Z= 0.164 Angle : 0.596 16.654 137217 Z= 0.289 Chirality : 0.041 0.219 15838 Planarity : 0.004 0.065 17656 Dihedral : 4.749 75.119 13673 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 12.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.55 % Favored : 95.45 % Rotamer: Outliers : 4.58 % Allowed : 24.12 % Favored : 71.30 % 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: -1.35 (0.08), residues: 12284 helix: 0.12 (0.08), residues: 4645 sheet: -1.52 (0.13), residues: 1570 loop : -1.50 (0.08), residues: 6069 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.001 TRP g 212 HIS 0.012 0.001 HIS H2234 PHE 0.022 0.001 PHE A 242 TYR 0.023 0.001 TYR C 651 ARG 0.010 0.000 ARG Y1288 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3382 residues out of total 10859 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 497 poor density : 2885 time to evaluate : 8.512 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: x 5 PHE cc_start: 0.8572 (m-80) cc_final: 0.8278 (m-80) REVERT: x 23 LEU cc_start: 0.8157 (mt) cc_final: 0.7838 (mt) REVERT: x 211 MET cc_start: 0.7848 (mtt) cc_final: 0.7572 (mtm) REVERT: x 230 GLU cc_start: 0.7272 (tm-30) cc_final: 0.6671 (tm-30) REVERT: h 5 GLU cc_start: 0.7784 (tt0) cc_final: 0.7027 (tm-30) REVERT: h 17 SER cc_start: 0.9380 (OUTLIER) cc_final: 0.9006 (p) REVERT: h 68 MET cc_start: 0.7922 (mtp) cc_final: 0.7484 (mtp) REVERT: h 73 MET cc_start: 0.8118 (mtp) cc_final: 0.7646 (ttt) REVERT: h 77 GLU cc_start: 0.8125 (pm20) cc_final: 0.7694 (pm20) REVERT: h 84 HIS cc_start: 0.8104 (t-90) cc_final: 0.7579 (t-170) REVERT: h 119 LEU cc_start: 0.7555 (OUTLIER) cc_final: 0.7340 (tt) REVERT: h 123 ASN cc_start: 0.8015 (p0) cc_final: 0.7775 (p0) REVERT: h 131 GLU cc_start: 0.7963 (mp0) cc_final: 0.7506 (mp0) REVERT: h 166 LYS cc_start: 0.8609 (tttp) cc_final: 0.8035 (ptpp) REVERT: h 197 MET cc_start: 0.7561 (mmt) cc_final: 0.7276 (mmt) REVERT: h 206 MET cc_start: 0.8266 (mmp) cc_final: 0.7775 (tpp) REVERT: h 239 MET cc_start: 0.8225 (ttm) cc_final: 0.7974 (ppp) REVERT: h 264 GLU cc_start: 0.8236 (mp0) cc_final: 0.7891 (mp0) REVERT: I 45 GLN cc_start: 0.8617 (mp10) cc_final: 0.8289 (mp10) REVERT: I 68 MET cc_start: 0.8831 (mtm) cc_final: 0.8339 (ttp) REVERT: I 80 GLN cc_start: 0.7142 (pt0) cc_final: 0.6814 (pp30) REVERT: I 103 GLU cc_start: 0.7302 (pm20) cc_final: 0.6803 (pm20) REVERT: I 137 ILE cc_start: 0.9035 (mm) cc_final: 0.8779 (mp) REVERT: I 140 MET cc_start: 0.9292 (tpt) cc_final: 0.8950 (tpt) REVERT: I 179 ASP cc_start: 0.6338 (t0) cc_final: 0.6135 (t0) REVERT: I 213 GLU cc_start: 0.8724 (mm-30) cc_final: 0.8195 (mm-30) REVERT: I 222 LEU cc_start: 0.9332 (tp) cc_final: 0.9091 (tt) REVERT: I 225 GLU cc_start: 0.8400 (mm-30) cc_final: 0.8044 (mp0) REVERT: I 240 ARG cc_start: 0.8544 (ttm-80) cc_final: 0.8270 (ttm170) REVERT: I 267 ARG cc_start: 0.7667 (mtt180) cc_final: 0.7134 (mtt-85) REVERT: I 292 ASP cc_start: 0.7790 (OUTLIER) cc_final: 0.7439 (m-30) REVERT: I 298 LYS cc_start: 0.8240 (ptpp) cc_final: 0.7591 (tptp) REVERT: I 302 CYS cc_start: 0.9091 (m) cc_final: 0.8394 (p) REVERT: P 2229 GLN cc_start: 0.8855 (mm110) cc_final: 0.8536 (mm-40) REVERT: P 2235 MET cc_start: 0.8814 (ppp) cc_final: 0.8524 (tmm) REVERT: n 1 MET cc_start: 0.7697 (tpt) cc_final: 0.6047 (tpt) REVERT: n 15 LYS cc_start: 0.8235 (mtmm) cc_final: 0.7898 (mmtp) REVERT: n 44 TYR cc_start: 0.8591 (m-80) cc_final: 0.8229 (m-80) REVERT: n 70 LEU cc_start: 0.8009 (OUTLIER) cc_final: 0.7796 (mp) REVERT: n 104 LYS cc_start: 0.8798 (mtpp) cc_final: 0.7872 (ttpp) REVERT: n 145 GLU cc_start: 0.7641 (mm-30) cc_final: 0.7379 (mm-30) REVERT: n 166 LYS cc_start: 0.7967 (mptt) cc_final: 0.7200 (ttpp) REVERT: n 196 ASP cc_start: 0.8189 (t0) cc_final: 0.7741 (t0) REVERT: n 216 MET cc_start: 0.8715 (OUTLIER) cc_final: 0.8268 (mmm) REVERT: n 221 LYS cc_start: 0.7837 (mtmt) cc_final: 0.7182 (mtmm) REVERT: n 224 LEU cc_start: 0.8640 (mm) cc_final: 0.8356 (tp) REVERT: n 257 GLN cc_start: 0.7652 (mm-40) cc_final: 0.7226 (mm-40) REVERT: n 274 MET cc_start: 0.8920 (mmp) cc_final: 0.8234 (mmm) REVERT: n 298 LYS cc_start: 0.8734 (mmmt) cc_final: 0.8418 (mmmm) REVERT: o 8 ILE cc_start: 0.8638 (mt) cc_final: 0.8347 (mm) REVERT: o 13 ASP cc_start: 0.8617 (m-30) cc_final: 0.8039 (t70) REVERT: o 84 HIS cc_start: 0.7776 (t70) cc_final: 0.6820 (t-170) REVERT: o 85 VAL cc_start: 0.8946 (t) cc_final: 0.8575 (m) REVERT: o 95 LEU cc_start: 0.8640 (OUTLIER) cc_final: 0.8410 (tp) REVERT: o 114 LEU cc_start: 0.8982 (mm) cc_final: 0.8528 (mm) REVERT: o 130 TRP cc_start: 0.7585 (t-100) cc_final: 0.7121 (t-100) REVERT: o 136 TRP cc_start: 0.7952 (m-10) cc_final: 0.7740 (m-10) REVERT: o 140 MET cc_start: 0.8657 (tpp) cc_final: 0.8345 (mmm) REVERT: o 229 MET cc_start: 0.8535 (ppp) cc_final: 0.8285 (ppp) REVERT: g 169 LYS cc_start: 0.6877 (mttp) cc_final: 0.6286 (mttp) REVERT: g 183 GLN cc_start: 0.8747 (mm-40) cc_final: 0.7477 (mm-40) REVERT: g 258 ASP cc_start: 0.8075 (t70) cc_final: 0.7835 (t0) REVERT: m 29 GLU cc_start: 0.8626 (mp0) cc_final: 0.8074 (mp0) REVERT: m 54 GLU cc_start: 0.7657 (tm-30) cc_final: 0.6943 (tm-30) REVERT: m 115 LEU cc_start: 0.7733 (tp) cc_final: 0.7523 (tp) REVERT: m 134 CYS cc_start: 0.8707 (m) cc_final: 0.8473 (m) REVERT: m 161 GLU cc_start: 0.8261 (tp30) cc_final: 0.7591 (tp30) REVERT: m 169 LYS cc_start: 0.8803 (tppt) cc_final: 0.8503 (ttpt) REVERT: m 213 GLN cc_start: 0.8458 (mp10) cc_final: 0.8137 (mp10) REVERT: m 225 ARG cc_start: 0.8258 (ttp80) cc_final: 0.7901 (ttp80) REVERT: m 226 GLU cc_start: 0.8936 (mm-30) cc_final: 0.8510 (mm-30) REVERT: m 240 GLN cc_start: 0.8156 (mm110) cc_final: 0.7843 (mm110) REVERT: m 263 PHE cc_start: 0.8561 (p90) cc_final: 0.8076 (p90) REVERT: M 47 ASN cc_start: 0.8454 (m-40) cc_final: 0.8212 (m-40) REVERT: M 64 ASP cc_start: 0.8376 (OUTLIER) cc_final: 0.8001 (t0) REVERT: M 74 ASP cc_start: 0.7823 (p0) cc_final: 0.7505 (p0) REVERT: M 90 GLN cc_start: 0.8101 (mt0) cc_final: 0.7805 (mt0) REVERT: M 95 ARG cc_start: 0.8659 (tpt-90) cc_final: 0.8260 (ttm-80) REVERT: M 299 GLU cc_start: 0.7117 (mp0) cc_final: 0.6492 (mp0) REVERT: M 307 LYS cc_start: 0.8209 (mtmt) cc_final: 0.7891 (mttt) REVERT: M 325 ARG cc_start: 0.8156 (ttp-170) cc_final: 0.7755 (ttm170) REVERT: M 409 HIS cc_start: 0.7641 (t-90) cc_final: 0.7394 (t-90) REVERT: M 417 TRP cc_start: 0.8027 (m-10) cc_final: 0.7638 (m-10) REVERT: M 419 ASP cc_start: 0.7116 (t70) cc_final: 0.6705 (t70) REVERT: M 441 GLN cc_start: 0.8405 (tm-30) cc_final: 0.8021 (tm-30) REVERT: M 442 ARG cc_start: 0.8501 (ttp-170) cc_final: 0.7932 (mtm110) REVERT: M 453 LYS cc_start: 0.8078 (mmmm) cc_final: 0.7756 (mmmt) REVERT: M 474 TYR cc_start: 0.8143 (m-80) cc_final: 0.7761 (m-80) REVERT: M 486 ASP cc_start: 0.7917 (m-30) cc_final: 0.7562 (m-30) REVERT: M 490 GLU cc_start: 0.8753 (mm-30) cc_final: 0.8551 (mm-30) REVERT: M 506 ASP cc_start: 0.7936 (t0) cc_final: 0.7722 (t0) REVERT: M 513 ARG cc_start: 0.8233 (ttt-90) cc_final: 0.7000 (tpp80) REVERT: M 580 GLU cc_start: 0.6773 (pm20) cc_final: 0.6271 (pm20) REVERT: N 55 ARG cc_start: 0.8305 (mtp180) cc_final: 0.8011 (mtp180) REVERT: N 59 ARG cc_start: 0.8355 (ttp80) cc_final: 0.8115 (ttp-170) REVERT: N 62 ARG cc_start: 0.8933 (ttm170) cc_final: 0.8042 (ttp80) REVERT: N 77 GLU cc_start: 0.5105 (OUTLIER) cc_final: 0.4684 (pm20) REVERT: O 22 ASN cc_start: 0.8434 (m110) cc_final: 0.7450 (m-40) REVERT: 1 1 MET cc_start: 0.6192 (OUTLIER) cc_final: 0.5124 (tmm) REVERT: 1 30 ASP cc_start: 0.7537 (t0) cc_final: 0.7173 (t70) REVERT: 1 39 LYS cc_start: 0.7861 (ttpp) cc_final: 0.7544 (ttmm) REVERT: 1 52 LEU cc_start: 0.8071 (mt) cc_final: 0.7822 (mm) REVERT: 1 67 ARG cc_start: 0.8084 (mmm-85) cc_final: 0.7881 (mmm-85) REVERT: 1 99 ARG cc_start: 0.8395 (tpt90) cc_final: 0.8135 (mmm-85) REVERT: 1 121 ASP cc_start: 0.6787 (t70) cc_final: 0.6052 (t0) REVERT: 1 123 GLU cc_start: 0.8462 (mp0) cc_final: 0.7472 (mp0) REVERT: 1 160 LYS cc_start: 0.7510 (mttp) cc_final: 0.6871 (pttm) REVERT: 1 177 ASN cc_start: 0.7302 (t0) cc_final: 0.6874 (t0) REVERT: 1 182 LYS cc_start: 0.8091 (mmtt) cc_final: 0.7771 (mmmt) REVERT: 1 203 LEU cc_start: 0.7992 (tp) cc_final: 0.7705 (tt) REVERT: 1 233 LYS cc_start: 0.8567 (tttp) cc_final: 0.8231 (ttpp) REVERT: 1 240 ARG cc_start: 0.7618 (tpt90) cc_final: 0.6893 (tpt90) REVERT: R 60 PHE cc_start: 0.8826 (m-80) cc_final: 0.8336 (m-80) REVERT: S 60 PHE cc_start: 0.8448 (m-80) cc_final: 0.7898 (m-80) REVERT: S 61 LYS cc_start: 0.8397 (mttt) cc_final: 0.8018 (mtmt) REVERT: T 67 MET cc_start: 0.8574 (mmm) cc_final: 0.7881 (mmm) REVERT: i 37 HIS cc_start: 0.7363 (t70) cc_final: 0.7075 (t70) REVERT: i 56 ASP cc_start: 0.8547 (t0) cc_final: 0.7959 (t0) REVERT: i 62 LEU cc_start: 0.8330 (OUTLIER) cc_final: 0.8070 (tt) REVERT: i 67 MET cc_start: 0.8849 (OUTLIER) cc_final: 0.8488 (mmp) REVERT: j 63 ASP cc_start: 0.8815 (t70) cc_final: 0.8469 (t70) REVERT: j 72 ARG cc_start: 0.8126 (mmt90) cc_final: 0.7907 (mmm-85) REVERT: a 60 ARG cc_start: 0.3886 (mmt180) cc_final: 0.3472 (mmt-90) REVERT: a 155 GLU cc_start: 0.5022 (mm-30) cc_final: 0.4541 (tp30) REVERT: a 223 MET cc_start: 0.8531 (tmm) cc_final: 0.8108 (tmm) REVERT: a 280 MET cc_start: 0.8525 (mmp) cc_final: 0.8303 (mmp) REVERT: a 295 THR cc_start: 0.8275 (OUTLIER) cc_final: 0.7860 (t) REVERT: a 373 ARG cc_start: 0.8028 (ttp80) cc_final: 0.7691 (tpp80) REVERT: a 382 LYS cc_start: 0.8762 (mtpt) cc_final: 0.8166 (mtpp) REVERT: a 390 ASP cc_start: 0.8068 (p0) cc_final: 0.7681 (p0) REVERT: a 417 ASN cc_start: 0.7915 (OUTLIER) cc_final: 0.7385 (p0) REVERT: a 421 ARG cc_start: 0.5855 (ptt90) cc_final: 0.3460 (mmm160) REVERT: a 456 GLU cc_start: 0.7719 (tp30) cc_final: 0.7148 (tp30) REVERT: a 478 LEU cc_start: 0.8136 (pt) cc_final: 0.7633 (pp) REVERT: a 480 GLU cc_start: 0.7317 (mp0) cc_final: 0.6718 (mp0) REVERT: a 540 THR cc_start: 0.9045 (t) cc_final: 0.8675 (m) REVERT: a 580 GLU cc_start: 0.8752 (tm-30) cc_final: 0.8394 (tm-30) REVERT: a 583 ARG cc_start: 0.7720 (ttm-80) cc_final: 0.6290 (ttt180) REVERT: a 591 GLU cc_start: 0.7047 (pp20) cc_final: 0.6722 (pp20) REVERT: a 592 GLU cc_start: 0.7930 (pm20) cc_final: 0.7385 (pm20) REVERT: a 595 ARG cc_start: 0.8009 (mtm110) cc_final: 0.7354 (ttp-110) REVERT: a 620 ASN cc_start: 0.8472 (m-40) cc_final: 0.7876 (m-40) REVERT: a 622 ASP cc_start: 0.9038 (p0) cc_final: 0.8752 (p0) REVERT: a 651 TYR cc_start: 0.8320 (t80) cc_final: 0.8099 (t80) REVERT: a 694 ASN cc_start: 0.7198 (m-40) cc_final: 0.6930 (p0) REVERT: a 697 GLN cc_start: 0.7951 (pt0) cc_final: 0.7359 (mp10) REVERT: a 727 MET cc_start: 0.8352 (ttm) cc_final: 0.8028 (ttp) REVERT: a 777 GLU cc_start: 0.7559 (tp30) cc_final: 0.7132 (tp30) REVERT: a 867 ASP cc_start: 0.8007 (t70) cc_final: 0.7237 (t0) REVERT: a 941 ARG cc_start: 0.8806 (OUTLIER) cc_final: 0.7972 (ptp-110) REVERT: a 955 ASP cc_start: 0.8171 (t0) cc_final: 0.7328 (t0) REVERT: a 962 GLU cc_start: 0.8738 (tp30) cc_final: 0.8300 (tp30) REVERT: a 1025 LYS cc_start: 0.8935 (mttt) cc_final: 0.8531 (mttm) REVERT: a 1068 GLU cc_start: 0.7845 (tp30) cc_final: 0.7588 (tp30) REVERT: a 1126 GLU cc_start: 0.8322 (tp30) cc_final: 0.8057 (tp30) REVERT: a 1156 MET cc_start: 0.8846 (ttt) cc_final: 0.8530 (ttm) REVERT: a 1240 SER cc_start: 0.8909 (p) cc_final: 0.8445 (m) REVERT: a 1284 GLU cc_start: 0.7948 (mm-30) cc_final: 0.7623 (tp30) REVERT: a 1287 LEU cc_start: 0.8685 (mt) cc_final: 0.8019 (tt) REVERT: A 51 GLU cc_start: 0.2675 (pm20) cc_final: 0.1876 (pm20) REVERT: A 85 LYS cc_start: 0.3650 (tptt) cc_final: 0.2918 (tptm) REVERT: A 96 GLN cc_start: 0.8045 (mm-40) cc_final: 0.7639 (mm-40) REVERT: A 130 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7291 (tp30) REVERT: A 166 ASN cc_start: 0.8234 (m-40) cc_final: 0.7148 (t0) REVERT: A 196 LEU cc_start: 0.7786 (mt) cc_final: 0.7418 (mp) REVERT: A 251 THR cc_start: 0.8799 (m) cc_final: 0.8342 (p) REVERT: A 382 LYS cc_start: 0.8464 (ttpp) cc_final: 0.8068 (tppt) REVERT: A 387 ARG cc_start: 0.8118 (mmm160) cc_final: 0.7135 (ttm-80) REVERT: A 435 ARG cc_start: 0.6672 (ttp-170) cc_final: 0.6377 (mtp180) REVERT: A 438 GLN cc_start: 0.8409 (mm-40) cc_final: 0.7660 (mp10) REVERT: A 439 LYS cc_start: 0.9247 (ttpt) cc_final: 0.8892 (tttm) REVERT: A 451 HIS cc_start: 0.8311 (t70) cc_final: 0.7660 (t-90) REVERT: A 462 GLN cc_start: 0.8426 (tm-30) cc_final: 0.8220 (tm-30) REVERT: A 585 ARG cc_start: 0.8694 (mmt180) cc_final: 0.7376 (mtm180) REVERT: A 609 LEU cc_start: 0.7735 (OUTLIER) cc_final: 0.7177 (tt) REVERT: A 671 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.7903 (tt) REVERT: A 672 PHE cc_start: 0.8230 (t80) cc_final: 0.8005 (t80) REVERT: A 675 ARG cc_start: 0.7274 (mtt90) cc_final: 0.7056 (mtt90) REVERT: A 703 LEU cc_start: 0.9471 (OUTLIER) cc_final: 0.9245 (mp) REVERT: A 851 GLN cc_start: 0.8305 (mp-120) cc_final: 0.7508 (mp10) REVERT: A 878 GLU cc_start: 0.8590 (tp30) cc_final: 0.7981 (tp30) REVERT: A 879 LEU cc_start: 0.8736 (tp) cc_final: 0.8470 (tp) REVERT: A 909 ASP cc_start: 0.8270 (p0) cc_final: 0.7889 (p0) REVERT: A 982 GLU cc_start: 0.7498 (mt-10) cc_final: 0.6841 (tt0) REVERT: A 1013 TYR cc_start: 0.8940 (m-80) cc_final: 0.7949 (m-80) REVERT: A 1054 CYS cc_start: 0.8570 (p) cc_final: 0.8115 (t) REVERT: A 1098 TYR cc_start: 0.7525 (t80) cc_final: 0.7068 (t80) REVERT: A 1115 ARG cc_start: 0.7934 (mtp180) cc_final: 0.7706 (mtp85) REVERT: A 1199 MET cc_start: 0.6804 (tpp) cc_final: 0.6447 (tpp) REVERT: A 1276 LYS cc_start: 0.8501 (ptpt) cc_final: 0.8097 (pttp) REVERT: A 1279 PHE cc_start: 0.7395 (m-80) cc_final: 0.7095 (m-80) REVERT: A 1308 GLU cc_start: 0.7831 (tp30) cc_final: 0.7576 (tp30) REVERT: A 1355 VAL cc_start: 0.9172 (t) cc_final: 0.8725 (p) REVERT: B 60 ARG cc_start: 0.7835 (tpp-160) cc_final: 0.7116 (mtp85) REVERT: B 83 LEU cc_start: 0.7318 (OUTLIER) cc_final: 0.6762 (pp) REVERT: B 91 MET cc_start: 0.7836 (mtt) cc_final: 0.7498 (mtt) REVERT: B 157 MET cc_start: 0.7699 (ttm) cc_final: 0.7358 (tpt) REVERT: B 186 LYS cc_start: 0.8262 (ttpp) cc_final: 0.7730 (ttmt) REVERT: B 214 ASN cc_start: 0.8699 (m110) cc_final: 0.8162 (m110) REVERT: B 240 LEU cc_start: 0.8197 (tp) cc_final: 0.7985 (tp) REVERT: B 245 ARG cc_start: 0.8591 (ttm170) cc_final: 0.8119 (tpp80) REVERT: B 252 ASP cc_start: 0.8189 (OUTLIER) cc_final: 0.7857 (p0) REVERT: B 357 MET cc_start: 0.8211 (mtt) cc_final: 0.7989 (mtp) REVERT: B 370 GLU cc_start: 0.8028 (tp30) cc_final: 0.7801 (tp30) REVERT: B 383 ASP cc_start: 0.7314 (t0) cc_final: 0.6566 (m-30) REVERT: B 405 ARG cc_start: 0.8498 (mtt180) cc_final: 0.7455 (mmt180) REVERT: B 441 ASP cc_start: 0.8083 (t0) cc_final: 0.7818 (t0) REVERT: B 467 ARG cc_start: 0.8831 (tpp-160) cc_final: 0.8185 (ttt-90) REVERT: B 482 ARG cc_start: 0.8718 (tpp-160) cc_final: 0.8464 (tpp80) REVERT: B 493 ARG cc_start: 0.8802 (mtp-110) cc_final: 0.8513 (mtm110) REVERT: B 503 ARG cc_start: 0.8241 (ttp80) cc_final: 0.7784 (ttp80) REVERT: B 512 MET cc_start: 0.7855 (ttm) cc_final: 0.7625 (mtt) REVERT: B 520 ASP cc_start: 0.8679 (t70) cc_final: 0.8339 (m-30) REVERT: B 537 PHE cc_start: 0.7683 (m-80) cc_final: 0.7317 (m-80) REVERT: B 719 PHE cc_start: 0.8591 (m-80) cc_final: 0.7997 (m-80) REVERT: B 760 MET cc_start: 0.8114 (ttp) cc_final: 0.7775 (ttp) REVERT: B 764 GLU cc_start: 0.8589 (tp30) cc_final: 0.7785 (tp30) REVERT: B 769 ASP cc_start: 0.7707 (p0) cc_final: 0.7433 (p0) REVERT: B 770 ASP cc_start: 0.8729 (t70) cc_final: 0.8491 (t70) REVERT: B 814 ARG cc_start: 0.8264 (mmm160) cc_final: 0.7465 (mtp85) REVERT: B 844 ASP cc_start: 0.7126 (OUTLIER) cc_final: 0.6540 (t70) REVERT: B 856 MET cc_start: 0.8537 (ttm) cc_final: 0.8310 (ttm) REVERT: B 884 GLN cc_start: 0.8549 (pt0) cc_final: 0.7702 (pm20) REVERT: B 909 ASP cc_start: 0.8645 (p0) cc_final: 0.8116 (p0) REVERT: B 1043 GLU cc_start: 0.8501 (mt-10) cc_final: 0.8033 (mt-10) REVERT: B 1063 ILE cc_start: 0.8496 (OUTLIER) cc_final: 0.8241 (tt) REVERT: B 1080 ASN cc_start: 0.8017 (t0) cc_final: 0.7797 (t0) REVERT: B 1105 ASP cc_start: 0.8890 (t0) cc_final: 0.8466 (t0) REVERT: B 1109 ARG cc_start: 0.8182 (mtp85) cc_final: 0.7848 (mtp85) REVERT: B 1122 TYR cc_start: 0.8609 (m-80) cc_final: 0.8345 (m-80) REVERT: B 1146 GLU cc_start: 0.8858 (pm20) cc_final: 0.8270 (pm20) REVERT: B 1150 MET cc_start: 0.9146 (tmm) cc_final: 0.8739 (ppp) REVERT: B 1153 PHE cc_start: 0.7739 (m-80) cc_final: 0.7473 (m-80) REVERT: B 1185 TYR cc_start: 0.7858 (t80) cc_final: 0.7645 (t80) REVERT: B 1250 GLU cc_start: 0.8206 (mm-30) cc_final: 0.7681 (mm-30) REVERT: B 1275 ASN cc_start: 0.7601 (p0) cc_final: 0.7169 (p0) REVERT: B 1319 GLN cc_start: 0.8846 (mm-40) cc_final: 0.8582 (mm-40) REVERT: B 1324 ILE cc_start: 0.9433 (tp) cc_final: 0.9001 (tt) REVERT: C 60 ARG cc_start: 0.8768 (ptp-170) cc_final: 0.8072 (mpt180) REVERT: C 62 GLU cc_start: 0.8478 (tp30) cc_final: 0.8197 (tp30) REVERT: C 71 LEU cc_start: 0.8984 (tp) cc_final: 0.8575 (tp) REVERT: C 157 MET cc_start: 0.7488 (ttm) cc_final: 0.6992 (ttp) REVERT: C 169 ASP cc_start: 0.9168 (t0) cc_final: 0.8889 (t70) REVERT: C 171 MET cc_start: 0.8646 (mmm) cc_final: 0.8394 (mmm) REVERT: C 198 GLU cc_start: 0.7916 (mt-10) cc_final: 0.7424 (mt-10) REVERT: C 211 GLN cc_start: 0.8398 (mp10) cc_final: 0.8091 (mp10) REVERT: C 217 GLN cc_start: 0.8287 (tm-30) cc_final: 0.7626 (tm-30) REVERT: C 278 ASN cc_start: 0.8139 (p0) cc_final: 0.7849 (t0) REVERT: C 294 GLU cc_start: 0.8413 (mt-10) cc_final: 0.7601 (tt0) REVERT: C 361 ARG cc_start: 0.8213 (mmm-85) cc_final: 0.7608 (mpt-90) REVERT: C 413 LYS cc_start: 0.8743 (mmtt) cc_final: 0.8035 (mtpp) REVERT: C 456 GLU cc_start: 0.8330 (tt0) cc_final: 0.8115 (tt0) REVERT: C 484 GLN cc_start: 0.7859 (tt0) cc_final: 0.7586 (mm110) REVERT: C 608 GLU cc_start: 0.8136 (mt-10) cc_final: 0.7736 (mt-10) REVERT: C 675 ARG cc_start: 0.8309 (mmm-85) cc_final: 0.8002 (mmm-85) REVERT: C 748 HIS cc_start: 0.6849 (m-70) cc_final: 0.6431 (m-70) REVERT: C 753 ASP cc_start: 0.7297 (t0) cc_final: 0.7002 (t0) REVERT: C 774 THR cc_start: 0.7804 (p) cc_final: 0.7354 (t) REVERT: C 777 GLU cc_start: 0.7726 (OUTLIER) cc_final: 0.7058 (pm20) REVERT: C 795 ASN cc_start: 0.8177 (t0) cc_final: 0.7514 (t0) REVERT: C 813 TYR cc_start: 0.8022 (t80) cc_final: 0.7672 (t80) REVERT: C 849 GLN cc_start: 0.9025 (pt0) cc_final: 0.8792 (pt0) REVERT: C 913 ARG cc_start: 0.8131 (ttm110) cc_final: 0.7082 (ttp-110) REVERT: C 952 LEU cc_start: 0.9248 (tp) cc_final: 0.8819 (tp) REVERT: C 957 LYS cc_start: 0.8443 (ttpp) cc_final: 0.7993 (ptmm) REVERT: C 1016 SER cc_start: 0.8504 (OUTLIER) cc_final: 0.7939 (p) REVERT: C 1027 HIS cc_start: 0.8664 (m90) cc_final: 0.8288 (m90) REVERT: C 1067 GLU cc_start: 0.8303 (tp30) cc_final: 0.7340 (tt0) REVERT: C 1106 MET cc_start: 0.8938 (mmm) cc_final: 0.8491 (tpp) REVERT: C 1212 LYS cc_start: 0.8348 (ttmm) cc_final: 0.8047 (ttmt) REVERT: C 1250 GLU cc_start: 0.8708 (mt-10) cc_final: 0.7975 (mt-10) REVERT: C 1262 CYS cc_start: 0.9135 (m) cc_final: 0.8740 (m) REVERT: C 1268 THR cc_start: 0.8866 (p) cc_final: 0.8530 (p) REVERT: C 1279 PHE cc_start: 0.7816 (m-80) cc_final: 0.7013 (m-80) REVERT: C 1283 ASP cc_start: 0.8051 (p0) cc_final: 0.7819 (p0) REVERT: C 1296 ASP cc_start: 0.8356 (t0) cc_final: 0.7816 (m-30) REVERT: C 1312 GLU cc_start: 0.7343 (mp0) cc_final: 0.6427 (mp0) REVERT: C 1330 LEU cc_start: 0.8113 (mt) cc_final: 0.7473 (mp) REVERT: C 1348 GLU cc_start: 0.7931 (mt-10) cc_final: 0.7669 (mt-10) REVERT: D 78 ILE cc_start: 0.7537 (mt) cc_final: 0.7281 (mp) REVERT: D 91 MET cc_start: 0.9039 (mtp) cc_final: 0.8792 (mtp) REVERT: D 157 MET cc_start: 0.8598 (mmm) cc_final: 0.8237 (tpp) REVERT: D 242 PHE cc_start: 0.8818 (t80) cc_final: 0.8575 (t80) REVERT: D 365 LYS cc_start: 0.8548 (mtpp) cc_final: 0.8340 (mtpt) REVERT: D 438 GLN cc_start: 0.7625 (tt0) cc_final: 0.7093 (tt0) REVERT: D 456 GLU cc_start: 0.8235 (tp30) cc_final: 0.7764 (tp30) REVERT: D 514 GLN cc_start: 0.8861 (tp40) cc_final: 0.8514 (mm-40) REVERT: D 580 GLU cc_start: 0.8738 (tm-30) cc_final: 0.8067 (tm-30) REVERT: D 583 ARG cc_start: 0.7924 (mmm160) cc_final: 0.6922 (ptp90) REVERT: D 640 HIS cc_start: 0.7482 (m90) cc_final: 0.7237 (m90) REVERT: D 643 GLN cc_start: 0.8533 (tt0) cc_final: 0.8183 (mt0) REVERT: D 735 ASP cc_start: 0.8330 (t0) cc_final: 0.7978 (t0) REVERT: D 753 ASP cc_start: 0.8333 (t0) cc_final: 0.7817 (t0) REVERT: D 757 LEU cc_start: 0.8442 (mm) cc_final: 0.8151 (mm) REVERT: D 760 MET cc_start: 0.7121 (OUTLIER) cc_final: 0.6851 (mmt) REVERT: D 777 GLU cc_start: 0.8261 (tm-30) cc_final: 0.7680 (tm-30) REVERT: D 954 ASP cc_start: 0.7619 (t0) cc_final: 0.7279 (t0) REVERT: D 982 GLU cc_start: 0.8226 (tp30) cc_final: 0.7926 (tp30) REVERT: D 1006 MET cc_start: 0.7667 (tpp) cc_final: 0.7402 (mmm) REVERT: D 1011 MET cc_start: 0.8771 (mtp) cc_final: 0.8314 (mtm) REVERT: D 1020 LEU cc_start: 0.8118 (OUTLIER) cc_final: 0.7640 (mm) REVERT: D 1069 ARG cc_start: 0.3931 (mmm160) cc_final: 0.3028 (mtp-110) REVERT: D 1075 TYR cc_start: 0.7942 (m-80) cc_final: 0.7138 (m-80) REVERT: D 1088 LEU cc_start: 0.8192 (mt) cc_final: 0.7656 (mt) REVERT: D 1101 ARG cc_start: 0.7666 (mtm110) cc_final: 0.6778 (ttt180) REVERT: D 1102 VAL cc_start: 0.9253 (t) cc_final: 0.8974 (t) REVERT: D 1126 GLU cc_start: 0.8911 (mm-30) cc_final: 0.8192 (mm-30) REVERT: D 1129 ARG cc_start: 0.8295 (mtp85) cc_final: 0.7924 (mtp-110) REVERT: D 1138 GLU cc_start: 0.8368 (pt0) cc_final: 0.8032 (pt0) REVERT: D 1150 MET cc_start: 0.7170 (tpp) cc_final: 0.6596 (tpp) REVERT: D 1153 PHE cc_start: 0.6825 (t80) cc_final: 0.6473 (t80) REVERT: D 1205 TYR cc_start: 0.8989 (m-80) cc_final: 0.8726 (m-10) REVERT: D 1232 TRP cc_start: 0.9235 (m-10) cc_final: 0.8792 (m-10) REVERT: D 1277 THR cc_start: 0.7826 (OUTLIER) cc_final: 0.6777 (p) REVERT: D 1279 PHE cc_start: 0.7899 (m-80) cc_final: 0.6216 (p90) REVERT: D 1280 LYS cc_start: 0.8128 (mtpp) cc_final: 0.7190 (mptt) REVERT: D 1333 MET cc_start: 0.9180 (tpt) cc_final: 0.8856 (tpt) REVERT: D 1334 GLU cc_start: 0.8090 (mm-30) cc_final: 0.6909 (mt-10) REVERT: D 1362 LEU cc_start: 0.9222 (OUTLIER) cc_final: 0.8910 (mm) REVERT: Y 33 GLU cc_start: 0.4577 (OUTLIER) cc_final: 0.3743 (tt0) REVERT: Y 157 MET cc_start: 0.7384 (ttm) cc_final: 0.6852 (tmm) REVERT: Y 181 GLN cc_start: 0.8835 (tp40) cc_final: 0.8226 (tt0) REVERT: Y 415 LYS cc_start: 0.9057 (ttpp) cc_final: 0.8515 (ttpp) REVERT: Y 418 ASP cc_start: 0.8619 (t0) cc_final: 0.8080 (t0) REVERT: Y 439 LYS cc_start: 0.9446 (ttmt) cc_final: 0.8991 (ttpp) REVERT: Y 504 GLU cc_start: 0.8423 (tp30) cc_final: 0.7583 (tp30) REVERT: Y 520 ASP cc_start: 0.9157 (t0) cc_final: 0.8913 (t0) REVERT: Y 538 ASP cc_start: 0.6980 (t0) cc_final: 0.6503 (t0) REVERT: Y 543 GLN cc_start: 0.7882 (tm-30) cc_final: 0.7485 (tp-100) REVERT: Y 577 GLU cc_start: 0.9009 (tp30) cc_final: 0.8349 (tp30) REVERT: Y 580 GLU cc_start: 0.8591 (OUTLIER) cc_final: 0.8045 (tm-30) REVERT: Y 614 ASP cc_start: 0.8800 (t0) cc_final: 0.8256 (t0) REVERT: Y 637 ASN cc_start: 0.8162 (t0) cc_final: 0.7407 (t0) REVERT: Y 644 LEU cc_start: 0.8649 (pp) cc_final: 0.8324 (pp) REVERT: Y 646 VAL cc_start: 0.9249 (m) cc_final: 0.8825 (p) REVERT: Y 661 LEU cc_start: 0.8965 (OUTLIER) cc_final: 0.8700 (mt) REVERT: Y 694 ASN cc_start: 0.9320 (p0) cc_final: 0.8615 (p0) REVERT: Y 725 ARG cc_start: 0.7229 (ttp80) cc_final: 0.6879 (ttp80) REVERT: Y 769 ASP cc_start: 0.8400 (OUTLIER) cc_final: 0.6823 (p0) REVERT: Y 803 ASN cc_start: 0.7624 (p0) cc_final: 0.6806 (p0) REVERT: Y 862 GLU cc_start: 0.7183 (tt0) cc_final: 0.6796 (tt0) REVERT: Y 932 GLU cc_start: 0.7220 (tm-30) cc_final: 0.6995 (tm-30) REVERT: Y 945 ASN cc_start: 0.6763 (p0) cc_final: 0.6456 (p0) REVERT: Y 962 GLU cc_start: 0.8646 (tp30) cc_final: 0.8143 (tp30) REVERT: Y 965 HIS cc_start: 0.3292 (m-70) cc_final: 0.1893 (p90) REVERT: Y 966 TYR cc_start: 0.7131 (OUTLIER) cc_final: 0.5656 (m-10) REVERT: Y 987 LEU cc_start: 0.8908 (mp) cc_final: 0.8624 (mp) REVERT: Y 1025 LYS cc_start: 0.8848 (mttt) cc_final: 0.8277 (mtpt) REVERT: Y 1067 GLU cc_start: 0.5464 (mt-10) cc_final: 0.5064 (pt0) REVERT: Y 1159 ARG cc_start: 0.7956 (mmm-85) cc_final: 0.7585 (mmp80) REVERT: Y 1181 MET cc_start: 0.8154 (ppp) cc_final: 0.7316 (ppp) REVERT: Y 1241 ASP cc_start: 0.8000 (t0) cc_final: 0.7625 (t0) REVERT: Y 1333 MET cc_start: 0.8742 (tpp) cc_final: 0.8511 (tpp) REVERT: Y 1366 MET cc_start: 0.7743 (mtt) cc_final: 0.7406 (mtt) REVERT: Z 29 GLU cc_start: 0.7723 (mm-30) cc_final: 0.7452 (mm-30) REVERT: Z 30 GLU cc_start: 0.8926 (tt0) cc_final: 0.8508 (mm-30) REVERT: Z 31 MET cc_start: 0.8987 (ttt) cc_final: 0.8287 (ttt) REVERT: Z 32 PHE cc_start: 0.8902 (m-80) cc_final: 0.8669 (m-10) REVERT: Z 122 LYS cc_start: 0.8541 (mppt) cc_final: 0.8130 (mmtm) REVERT: Z 236 ARG cc_start: 0.7758 (mtt90) cc_final: 0.7438 (mtp-110) REVERT: Z 257 ASN cc_start: 0.7243 (t0) cc_final: 0.6778 (t0) REVERT: Z 275 SER cc_start: 0.9455 (t) cc_final: 0.8983 (p) REVERT: Z 280 MET cc_start: 0.9005 (mmt) cc_final: 0.8791 (mmm) REVERT: Z 284 MET cc_start: 0.8266 (mtp) cc_final: 0.8062 (mtp) REVERT: Z 294 GLU cc_start: 0.7993 (tt0) cc_final: 0.7184 (tp30) REVERT: Z 355 LEU cc_start: 0.7994 (OUTLIER) cc_final: 0.7714 (pp) REVERT: Z 415 LYS cc_start: 0.8644 (tmtt) cc_final: 0.8132 (tptt) REVERT: Z 438 GLN cc_start: 0.8284 (tt0) cc_final: 0.8055 (tt0) REVERT: Z 447 LYS cc_start: 0.9144 (mmmt) cc_final: 0.8777 (mmmt) REVERT: Z 511 GLU cc_start: 0.8622 (tt0) cc_final: 0.8209 (tt0) REVERT: Z 592 GLU cc_start: 0.8056 (pm20) cc_final: 0.7541 (tp30) REVERT: Z 620 ASN cc_start: 0.8375 (t0) cc_final: 0.7650 (t0) REVERT: Z 627 ILE cc_start: 0.8315 (mm) cc_final: 0.7904 (mt) REVERT: Z 637 ASN cc_start: 0.8845 (t0) cc_final: 0.8613 (t0) REVERT: Z 682 ARG cc_start: 0.8232 (tpp80) cc_final: 0.7824 (ttm-80) REVERT: Z 737 GLN cc_start: 0.8334 (mm-40) cc_final: 0.7914 (mm-40) REVERT: Z 761 ASP cc_start: 0.8942 (OUTLIER) cc_final: 0.8721 (m-30) REVERT: Z 786 LEU cc_start: 0.8402 (mt) cc_final: 0.8136 (mt) REVERT: Z 859 GLU cc_start: 0.7723 (mp0) cc_final: 0.7061 (mp0) REVERT: Z 895 VAL cc_start: 0.8544 (t) cc_final: 0.8291 (t) REVERT: Z 958 ARG cc_start: 0.8526 (mtm110) cc_final: 0.8273 (mtm110) REVERT: Z 983 TYR cc_start: 0.8468 (m-80) cc_final: 0.8166 (m-80) REVERT: Z 1043 GLU cc_start: 0.7497 (tm-30) cc_final: 0.7233 (tm-30) REVERT: Z 1047 LEU cc_start: 0.8740 (pp) cc_final: 0.8455 (pp) REVERT: Z 1075 TYR cc_start: 0.9117 (m-10) cc_final: 0.8767 (m-80) REVERT: Z 1112 ASP cc_start: 0.8970 (OUTLIER) cc_final: 0.7960 (p0) REVERT: Z 1158 GLU cc_start: 0.7840 (tp30) cc_final: 0.6870 (tp30) REVERT: Z 1200 LEU cc_start: 0.8557 (mt) cc_final: 0.8177 (mp) REVERT: Z 1206 ASP cc_start: 0.8593 (t0) cc_final: 0.7842 (t0) REVERT: Z 1299 THR cc_start: 0.9038 (OUTLIER) cc_final: 0.8672 (p) REVERT: Z 1312 GLU cc_start: 0.7660 (mp0) cc_final: 0.6938 (mp0) REVERT: Z 1333 MET cc_start: 0.9053 (tpp) cc_final: 0.8694 (tpp) REVERT: Z 1334 GLU cc_start: 0.8399 (mm-30) cc_final: 0.8081 (mm-30) REVERT: Z 1338 LYS cc_start: 0.8562 (mtpt) cc_final: 0.8318 (mtpp) REVERT: Z 1368 PHE cc_start: 0.7695 (OUTLIER) cc_final: 0.7011 (m-10) outliers start: 497 outliers final: 370 residues processed: 3142 average time/residue: 0.9576 time to fit residues: 5244.9895 Evaluate side-chains 3154 residues out of total 10859 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 407 poor density : 2747 time to evaluate : 8.546 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 29 VAL Chi-restraints excluded: chain x residue 52 LEU Chi-restraints excluded: chain x residue 58 LEU Chi-restraints excluded: chain x residue 73 LEU Chi-restraints excluded: chain x residue 76 VAL Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 126 GLU Chi-restraints excluded: chain x residue 144 LEU Chi-restraints excluded: chain x residue 157 VAL Chi-restraints excluded: chain x residue 167 ILE Chi-restraints excluded: chain x residue 174 VAL Chi-restraints excluded: chain x residue 181 VAL Chi-restraints excluded: chain x residue 210 ILE Chi-restraints excluded: chain x residue 246 ASP Chi-restraints excluded: chain h residue 17 SER Chi-restraints excluded: chain h residue 34 ILE Chi-restraints excluded: chain h residue 46 LEU Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain h residue 71 THR Chi-restraints excluded: chain h residue 95 LEU Chi-restraints excluded: chain h residue 119 LEU Chi-restraints excluded: chain h residue 153 MET Chi-restraints excluded: chain h residue 158 LEU Chi-restraints excluded: chain h residue 222 LEU Chi-restraints excluded: chain h residue 231 LEU Chi-restraints excluded: chain h residue 247 VAL Chi-restraints excluded: chain h residue 252 THR Chi-restraints excluded: chain I residue 14 HIS Chi-restraints excluded: chain I residue 54 HIS Chi-restraints excluded: chain I residue 152 ILE Chi-restraints excluded: chain I residue 163 GLU Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 190 ASP Chi-restraints excluded: chain I residue 197 MET Chi-restraints excluded: chain I residue 236 GLU Chi-restraints excluded: chain I residue 237 LEU Chi-restraints excluded: chain I residue 241 LEU Chi-restraints excluded: chain I residue 286 VAL Chi-restraints excluded: chain I residue 289 THR Chi-restraints excluded: chain I residue 292 ASP Chi-restraints excluded: chain H residue 2228 VAL Chi-restraints excluded: chain H residue 2233 GLN Chi-restraints excluded: chain n residue 32 VAL Chi-restraints excluded: chain n residue 70 LEU Chi-restraints excluded: chain n residue 85 VAL Chi-restraints excluded: chain n residue 87 THR Chi-restraints excluded: chain n residue 109 CYS Chi-restraints excluded: chain n residue 134 LEU Chi-restraints excluded: chain n residue 138 VAL Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain n residue 176 THR Chi-restraints excluded: chain n residue 216 MET Chi-restraints excluded: chain n residue 259 VAL Chi-restraints excluded: chain n residue 275 LEU Chi-restraints excluded: chain o residue 95 LEU Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain o residue 134 LEU Chi-restraints excluded: chain o residue 161 SER Chi-restraints excluded: chain o residue 175 ILE Chi-restraints excluded: chain o residue 191 GLN Chi-restraints excluded: chain o residue 226 ASP Chi-restraints excluded: chain o residue 231 LEU Chi-restraints excluded: chain o residue 259 VAL Chi-restraints excluded: chain o residue 262 ASP Chi-restraints excluded: chain o residue 280 ASP Chi-restraints excluded: chain o residue 289 THR Chi-restraints excluded: chain o residue 296 ASP Chi-restraints excluded: chain g residue 204 VAL Chi-restraints excluded: chain g residue 209 ILE Chi-restraints excluded: chain g residue 235 ILE Chi-restraints excluded: chain g residue 250 LYS Chi-restraints excluded: chain g residue 251 LEU Chi-restraints excluded: chain m residue 35 VAL Chi-restraints excluded: chain m residue 38 LEU Chi-restraints excluded: chain m residue 101 LEU Chi-restraints excluded: chain m residue 102 LEU Chi-restraints excluded: chain m residue 166 MET Chi-restraints excluded: chain m residue 178 THR Chi-restraints excluded: chain m residue 247 VAL Chi-restraints excluded: chain m residue 281 VAL Chi-restraints excluded: chain M residue 2 GLU Chi-restraints excluded: chain M residue 18 ASP Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain M residue 32 LEU Chi-restraints excluded: chain M residue 64 ASP Chi-restraints excluded: chain M residue 122 VAL Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain M residue 146 THR Chi-restraints excluded: chain M residue 361 ILE Chi-restraints excluded: chain M residue 364 GLU Chi-restraints excluded: chain M residue 482 ARG Chi-restraints excluded: chain M residue 504 VAL Chi-restraints excluded: chain M residue 520 VAL Chi-restraints excluded: chain M residue 535 LEU Chi-restraints excluded: chain M residue 545 VAL Chi-restraints excluded: chain N residue 35 LEU Chi-restraints excluded: chain N residue 72 VAL Chi-restraints excluded: chain N residue 77 GLU Chi-restraints excluded: chain O residue 12 VAL Chi-restraints excluded: chain O residue 24 LEU Chi-restraints excluded: chain O residue 35 LEU Chi-restraints excluded: chain O residue 68 LEU Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 20 LEU Chi-restraints excluded: chain 1 residue 145 VAL Chi-restraints excluded: chain 1 residue 157 VAL Chi-restraints excluded: chain 1 residue 194 THR Chi-restraints excluded: chain 1 residue 225 LEU Chi-restraints excluded: chain 1 residue 253 ILE Chi-restraints excluded: chain 1 residue 276 ASP Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain R residue 48 THR Chi-restraints excluded: chain R residue 55 ASN Chi-restraints excluded: chain R residue 62 LEU Chi-restraints excluded: chain S residue 37 HIS Chi-restraints excluded: chain S residue 50 MET Chi-restraints excluded: chain S residue 73 THR Chi-restraints excluded: chain T residue 50 MET Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain i residue 62 LEU Chi-restraints excluded: chain i residue 64 LEU Chi-restraints excluded: chain i residue 65 LEU Chi-restraints excluded: chain i residue 67 MET Chi-restraints excluded: chain j residue 65 LEU Chi-restraints excluded: chain a residue 95 VAL Chi-restraints excluded: chain a residue 148 LEU Chi-restraints excluded: chain a residue 160 VAL Chi-restraints excluded: chain a residue 229 LEU Chi-restraints excluded: chain a residue 230 LEU Chi-restraints excluded: chain a residue 255 LEU Chi-restraints excluded: chain a residue 272 VAL Chi-restraints excluded: chain a residue 288 SER Chi-restraints excluded: chain a residue 295 THR Chi-restraints excluded: chain a residue 324 ASP Chi-restraints excluded: chain a residue 358 ASP Chi-restraints excluded: chain a residue 404 ASP Chi-restraints excluded: chain a residue 412 SER Chi-restraints excluded: chain a residue 417 ASN Chi-restraints excluded: chain a residue 419 THR Chi-restraints excluded: chain a residue 426 THR Chi-restraints excluded: chain a residue 440 ILE Chi-restraints excluded: chain a residue 495 ILE Chi-restraints excluded: chain a residue 515 ASP Chi-restraints excluded: chain a residue 518 VAL Chi-restraints excluded: chain a residue 541 HIS Chi-restraints excluded: chain a residue 552 CYS Chi-restraints excluded: chain a residue 584 LEU Chi-restraints excluded: chain a residue 609 LEU Chi-restraints excluded: chain a residue 612 LEU Chi-restraints excluded: chain a residue 683 LEU Chi-restraints excluded: chain a residue 701 GLU Chi-restraints excluded: chain a residue 761 ASP Chi-restraints excluded: chain a residue 787 CYS Chi-restraints excluded: chain a residue 800 LEU Chi-restraints excluded: chain a residue 820 MET Chi-restraints excluded: chain a residue 857 LEU Chi-restraints excluded: chain a residue 935 LEU Chi-restraints excluded: chain a residue 937 VAL Chi-restraints excluded: chain a residue 941 ARG Chi-restraints excluded: chain a residue 989 SER Chi-restraints excluded: chain a residue 1008 LEU Chi-restraints excluded: chain a residue 1019 SER Chi-restraints excluded: chain a residue 1020 LEU Chi-restraints excluded: chain a residue 1022 LEU Chi-restraints excluded: chain a residue 1093 ASN Chi-restraints excluded: chain a residue 1100 ASN Chi-restraints excluded: chain a residue 1113 LEU Chi-restraints excluded: chain a residue 1147 THR Chi-restraints excluded: chain a residue 1148 ILE Chi-restraints excluded: chain a residue 1164 THR Chi-restraints excluded: chain a residue 1173 GLU Chi-restraints excluded: chain a residue 1179 VAL Chi-restraints excluded: chain a residue 1251 ARG Chi-restraints excluded: chain a residue 1260 SER Chi-restraints excluded: chain a residue 1303 CYS Chi-restraints excluded: chain a residue 1310 LEU Chi-restraints excluded: chain a residue 1362 LEU Chi-restraints excluded: chain A residue 46 TYR Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 161 LEU Chi-restraints excluded: chain A residue 193 VAL Chi-restraints excluded: chain A residue 357 MET Chi-restraints excluded: chain A residue 397 VAL Chi-restraints excluded: chain A residue 495 ILE Chi-restraints excluded: chain A residue 609 LEU Chi-restraints excluded: chain A residue 671 LEU Chi-restraints excluded: chain A residue 683 LEU Chi-restraints excluded: chain A residue 703 LEU Chi-restraints excluded: chain A residue 732 VAL Chi-restraints excluded: chain A residue 768 VAL Chi-restraints excluded: chain A residue 892 VAL Chi-restraints excluded: chain A residue 907 LEU Chi-restraints excluded: chain A residue 911 ILE Chi-restraints excluded: chain A residue 948 ILE Chi-restraints excluded: chain A residue 1001 VAL Chi-restraints excluded: chain A residue 1040 ASP Chi-restraints excluded: chain A residue 1176 LEU Chi-restraints excluded: chain A residue 1200 LEU Chi-restraints excluded: chain A residue 1270 GLU Chi-restraints excluded: chain A residue 1272 ILE Chi-restraints excluded: chain A residue 1305 GLU Chi-restraints excluded: chain A residue 1366 MET Chi-restraints excluded: chain B residue 31 MET Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 53 ILE Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 92 LEU Chi-restraints excluded: chain B residue 135 CYS Chi-restraints excluded: chain B residue 252 ASP Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 307 LEU Chi-restraints excluded: chain B residue 397 VAL Chi-restraints excluded: chain B residue 414 VAL Chi-restraints excluded: chain B residue 434 ASP Chi-restraints excluded: chain B residue 440 ILE Chi-restraints excluded: chain B residue 446 LEU Chi-restraints excluded: chain B residue 466 GLU Chi-restraints excluded: chain B residue 508 THR Chi-restraints excluded: chain B residue 517 VAL Chi-restraints excluded: chain B residue 518 VAL Chi-restraints excluded: chain B residue 531 THR Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 553 THR Chi-restraints excluded: chain B residue 614 ASP Chi-restraints excluded: chain B residue 640 HIS Chi-restraints excluded: chain B residue 645 LEU Chi-restraints excluded: chain B residue 678 VAL Chi-restraints excluded: chain B residue 683 LEU Chi-restraints excluded: chain B residue 698 LEU Chi-restraints excluded: chain B residue 703 LEU Chi-restraints excluded: chain B residue 732 VAL Chi-restraints excluded: chain B residue 844 ASP Chi-restraints excluded: chain B residue 858 THR Chi-restraints excluded: chain B residue 893 LEU Chi-restraints excluded: chain B residue 937 VAL Chi-restraints excluded: chain B residue 997 THR Chi-restraints excluded: chain B residue 1020 LEU Chi-restraints excluded: chain B residue 1048 LEU Chi-restraints excluded: chain B residue 1056 SER Chi-restraints excluded: chain B residue 1063 ILE Chi-restraints excluded: chain B residue 1064 VAL Chi-restraints excluded: chain B residue 1137 VAL Chi-restraints excluded: chain B residue 1176 LEU Chi-restraints excluded: chain B residue 1228 THR Chi-restraints excluded: chain B residue 1257 LYS Chi-restraints excluded: chain B residue 1286 LEU Chi-restraints excluded: chain B residue 1298 ASP Chi-restraints excluded: chain B residue 1318 THR Chi-restraints excluded: chain B residue 1326 SER Chi-restraints excluded: chain B residue 1327 THR Chi-restraints excluded: chain B residue 1350 HIS Chi-restraints excluded: chain B residue 1360 ILE Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain C residue 126 THR Chi-restraints excluded: chain C residue 176 ILE Chi-restraints excluded: chain C residue 270 SER Chi-restraints excluded: chain C residue 344 LEU Chi-restraints excluded: chain C residue 375 VAL Chi-restraints excluded: chain C residue 388 ASN Chi-restraints excluded: chain C residue 441 ASP Chi-restraints excluded: chain C residue 515 ASP Chi-restraints excluded: chain C residue 517 VAL Chi-restraints excluded: chain C residue 518 VAL Chi-restraints excluded: chain C residue 538 ASP Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 661 LEU Chi-restraints excluded: chain C residue 683 LEU Chi-restraints excluded: chain C residue 687 ILE Chi-restraints excluded: chain C residue 704 SER Chi-restraints excluded: chain C residue 752 SER Chi-restraints excluded: chain C residue 754 VAL Chi-restraints excluded: chain C residue 777 GLU Chi-restraints excluded: chain C residue 786 LEU Chi-restraints excluded: chain C residue 800 LEU Chi-restraints excluded: chain C residue 804 LEU Chi-restraints excluded: chain C residue 870 THR Chi-restraints excluded: chain C residue 886 VAL Chi-restraints excluded: chain C residue 924 VAL Chi-restraints excluded: chain C residue 970 ASP Chi-restraints excluded: chain C residue 975 LEU Chi-restraints excluded: chain C residue 1001 VAL Chi-restraints excluded: chain C residue 1015 ILE Chi-restraints excluded: chain C residue 1016 SER Chi-restraints excluded: chain C residue 1035 THR Chi-restraints excluded: chain C residue 1044 VAL Chi-restraints excluded: chain C residue 1058 ILE Chi-restraints excluded: chain C residue 1086 MET Chi-restraints excluded: chain C residue 1164 THR Chi-restraints excluded: chain C residue 1198 CYS Chi-restraints excluded: chain C residue 1249 ARG Chi-restraints excluded: chain C residue 1297 THR Chi-restraints excluded: chain D residue 82 ASP Chi-restraints excluded: chain D residue 86 LEU Chi-restraints excluded: chain D residue 88 THR Chi-restraints excluded: chain D residue 182 THR Chi-restraints excluded: chain D residue 183 LEU Chi-restraints excluded: chain D residue 184 LEU Chi-restraints excluded: chain D residue 302 TYR Chi-restraints excluded: chain D residue 322 LEU Chi-restraints excluded: chain D residue 388 ASN Chi-restraints excluded: chain D residue 389 VAL Chi-restraints excluded: chain D residue 401 LEU Chi-restraints excluded: chain D residue 414 VAL Chi-restraints excluded: chain D residue 440 ILE Chi-restraints excluded: chain D residue 518 VAL Chi-restraints excluded: chain D residue 519 THR Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 533 LEU Chi-restraints excluded: chain D residue 602 THR Chi-restraints excluded: chain D residue 629 THR Chi-restraints excluded: chain D residue 676 ASN Chi-restraints excluded: chain D residue 751 VAL Chi-restraints excluded: chain D residue 754 VAL Chi-restraints excluded: chain D residue 760 MET Chi-restraints excluded: chain D residue 873 LEU Chi-restraints excluded: chain D residue 914 GLN Chi-restraints excluded: chain D residue 934 SER Chi-restraints excluded: chain D residue 935 LEU Chi-restraints excluded: chain D residue 1007 THR Chi-restraints excluded: chain D residue 1008 LEU Chi-restraints excluded: chain D residue 1019 SER Chi-restraints excluded: chain D residue 1020 LEU Chi-restraints excluded: chain D residue 1058 ILE Chi-restraints excluded: chain D residue 1063 ILE Chi-restraints excluded: chain D residue 1203 ASP Chi-restraints excluded: chain D residue 1254 TYR Chi-restraints excluded: chain D residue 1277 THR Chi-restraints excluded: chain D residue 1286 LEU Chi-restraints excluded: chain D residue 1296 ASP Chi-restraints excluded: chain D residue 1303 CYS Chi-restraints excluded: chain D residue 1325 LEU Chi-restraints excluded: chain D residue 1362 LEU Chi-restraints excluded: chain Y residue 33 GLU Chi-restraints excluded: chain Y residue 56 THR Chi-restraints excluded: chain Y residue 64 VAL Chi-restraints excluded: chain Y residue 106 LEU Chi-restraints excluded: chain Y residue 142 THR Chi-restraints excluded: chain Y residue 176 ILE Chi-restraints excluded: chain Y residue 224 LEU Chi-restraints excluded: chain Y residue 229 LEU Chi-restraints excluded: chain Y residue 286 LEU Chi-restraints excluded: chain Y residue 292 THR Chi-restraints excluded: chain Y residue 440 ILE Chi-restraints excluded: chain Y residue 517 VAL Chi-restraints excluded: chain Y residue 524 VAL Chi-restraints excluded: chain Y residue 531 THR Chi-restraints excluded: chain Y residue 580 GLU Chi-restraints excluded: chain Y residue 629 THR Chi-restraints excluded: chain Y residue 661 LEU Chi-restraints excluded: chain Y residue 715 LEU Chi-restraints excluded: chain Y residue 720 VAL Chi-restraints excluded: chain Y residue 732 VAL Chi-restraints excluded: chain Y residue 735 ASP Chi-restraints excluded: chain Y residue 769 ASP Chi-restraints excluded: chain Y residue 806 THR Chi-restraints excluded: chain Y residue 872 LEU Chi-restraints excluded: chain Y residue 907 LEU Chi-restraints excluded: chain Y residue 921 CYS Chi-restraints excluded: chain Y residue 931 ILE Chi-restraints excluded: chain Y residue 966 TYR Chi-restraints excluded: chain Y residue 1001 VAL Chi-restraints excluded: chain Y residue 1040 ASP Chi-restraints excluded: chain Y residue 1084 VAL Chi-restraints excluded: chain Y residue 1095 CYS Chi-restraints excluded: chain Y residue 1240 SER Chi-restraints excluded: chain Y residue 1337 LEU Chi-restraints excluded: chain Z residue 86 LEU Chi-restraints excluded: chain Z residue 116 VAL Chi-restraints excluded: chain Z residue 161 LEU Chi-restraints excluded: chain Z residue 237 ASP Chi-restraints excluded: chain Z residue 344 LEU Chi-restraints excluded: chain Z residue 355 LEU Chi-restraints excluded: chain Z residue 358 ASP Chi-restraints excluded: chain Z residue 531 THR Chi-restraints excluded: chain Z residue 548 THR Chi-restraints excluded: chain Z residue 600 THR Chi-restraints excluded: chain Z residue 670 LEU Chi-restraints excluded: chain Z residue 720 VAL Chi-restraints excluded: chain Z residue 753 ASP Chi-restraints excluded: chain Z residue 761 ASP Chi-restraints excluded: chain Z residue 774 THR Chi-restraints excluded: chain Z residue 788 LEU Chi-restraints excluded: chain Z residue 802 LEU Chi-restraints excluded: chain Z residue 864 VAL Chi-restraints excluded: chain Z residue 911 ILE Chi-restraints excluded: chain Z residue 1034 LEU Chi-restraints excluded: chain Z residue 1045 ASP Chi-restraints excluded: chain Z residue 1077 VAL Chi-restraints excluded: chain Z residue 1099 VAL Chi-restraints excluded: chain Z residue 1112 ASP Chi-restraints excluded: chain Z residue 1138 GLU Chi-restraints excluded: chain Z residue 1164 THR Chi-restraints excluded: chain Z residue 1181 MET Chi-restraints excluded: chain Z residue 1217 HIS Chi-restraints excluded: chain Z residue 1299 THR Chi-restraints excluded: chain Z residue 1320 GLU Chi-restraints excluded: chain Z residue 1324 ILE Chi-restraints excluded: chain Z residue 1326 SER Chi-restraints excluded: chain Z residue 1327 THR Chi-restraints excluded: chain Z residue 1368 PHE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1228 random chunks: chunk 1145 optimal weight: 8.9990 chunk 133 optimal weight: 6.9990 chunk 676 optimal weight: 0.1980 chunk 867 optimal weight: 7.9990 chunk 672 optimal weight: 0.8980 chunk 1000 optimal weight: 8.9990 chunk 663 optimal weight: 9.9990 chunk 1183 optimal weight: 6.9990 chunk 740 optimal weight: 9.9990 chunk 721 optimal weight: 1.9990 chunk 546 optimal weight: 30.0000 overall best weight: 3.4186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 148 GLN P2233 GLN ** n 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 14 HIS ** o 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 249 GLN ** m 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 333 ASN ** M 571 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 54 ASN 1 193 ASN 1 252 ASN ** 1 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 497 HIS ** a 510 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 915 HIS ** a1235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1364 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 889 HIS A1093 ASN ** A1191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 919 ASN ** B1079 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1350 HIS ** C 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1000 ASN ** C1255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 290 HIS ** D 455 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 476 GLN ** D 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 526 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 649 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 914 GLN ** D 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 945 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 969 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 326 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 455 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 708 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 748 HIS ** Z 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 889 HIS ** Z 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7824 moved from start: 0.3999 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 100890 Z= 0.210 Angle : 0.604 15.580 137217 Z= 0.294 Chirality : 0.042 0.227 15838 Planarity : 0.004 0.057 17656 Dihedral : 4.687 75.236 13673 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 13.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.16 % Favored : 94.84 % Rotamer: Outliers : 5.02 % Allowed : 24.27 % Favored : 70.71 % 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: -1.25 (0.08), residues: 12284 helix: 0.20 (0.08), residues: 4668 sheet: -1.44 (0.13), residues: 1580 loop : -1.46 (0.08), residues: 6036 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.001 TRP 1 217 HIS 0.027 0.001 HIS B1350 PHE 0.023 0.001 PHE A 393 TYR 0.029 0.001 TYR A 674 ARG 0.013 0.000 ARG Y 958 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3334 residues out of total 10859 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 545 poor density : 2789 time to evaluate : 8.464 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: x 3 LEU cc_start: 0.6495 (OUTLIER) cc_final: 0.6289 (tt) REVERT: x 5 PHE cc_start: 0.8602 (m-80) cc_final: 0.8331 (m-80) REVERT: x 23 LEU cc_start: 0.8178 (mt) cc_final: 0.7852 (mt) REVERT: x 182 LYS cc_start: 0.6289 (mppt) cc_final: 0.5711 (ttpt) REVERT: x 211 MET cc_start: 0.7851 (mtt) cc_final: 0.7563 (mtm) REVERT: x 230 GLU cc_start: 0.7429 (tm-30) cc_final: 0.6879 (tm-30) REVERT: h 17 SER cc_start: 0.9391 (OUTLIER) cc_final: 0.9036 (p) REVERT: h 68 MET cc_start: 0.7942 (mtp) cc_final: 0.7736 (mtp) REVERT: h 73 MET cc_start: 0.7965 (mtp) cc_final: 0.7663 (ttt) REVERT: h 77 GLU cc_start: 0.8131 (pm20) cc_final: 0.7730 (pm20) REVERT: h 84 HIS cc_start: 0.8126 (t-90) cc_final: 0.7655 (t-170) REVERT: h 123 ASN cc_start: 0.8043 (p0) cc_final: 0.7805 (p0) REVERT: h 131 GLU cc_start: 0.7927 (mp0) cc_final: 0.7612 (mp0) REVERT: h 151 LEU cc_start: 0.8685 (tp) cc_final: 0.8334 (tp) REVERT: h 155 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8669 (mm) REVERT: h 156 PHE cc_start: 0.9070 (t80) cc_final: 0.8848 (t80) REVERT: h 166 LYS cc_start: 0.8618 (tttp) cc_final: 0.7993 (ptpp) REVERT: h 197 MET cc_start: 0.7603 (mmt) cc_final: 0.7299 (mmt) REVERT: h 206 MET cc_start: 0.8540 (mmp) cc_final: 0.8150 (tpp) REVERT: h 239 MET cc_start: 0.8303 (ttm) cc_final: 0.7841 (ppp) REVERT: h 243 ARG cc_start: 0.8451 (ttp80) cc_final: 0.7173 (ttp80) REVERT: h 258 HIS cc_start: 0.7813 (m170) cc_final: 0.7581 (m-70) REVERT: h 264 GLU cc_start: 0.8204 (mp0) cc_final: 0.7843 (mp0) REVERT: I 45 GLN cc_start: 0.8639 (mp10) cc_final: 0.8286 (mp10) REVERT: I 68 MET cc_start: 0.8722 (mtm) cc_final: 0.7889 (ttp) REVERT: I 80 GLN cc_start: 0.7296 (pt0) cc_final: 0.6864 (pp30) REVERT: I 103 GLU cc_start: 0.7291 (pm20) cc_final: 0.7009 (pm20) REVERT: I 137 ILE cc_start: 0.9048 (mm) cc_final: 0.8820 (mp) REVERT: I 179 ASP cc_start: 0.6324 (t0) cc_final: 0.6066 (t0) REVERT: I 222 LEU cc_start: 0.9286 (tp) cc_final: 0.8898 (tt) REVERT: I 225 GLU cc_start: 0.8416 (mm-30) cc_final: 0.8034 (mp0) REVERT: I 240 ARG cc_start: 0.8468 (ttm-80) cc_final: 0.8158 (ttm170) REVERT: I 267 ARG cc_start: 0.7731 (mtt180) cc_final: 0.7187 (mtm-85) REVERT: I 292 ASP cc_start: 0.7889 (OUTLIER) cc_final: 0.7457 (m-30) REVERT: I 298 LYS cc_start: 0.8245 (ptpp) cc_final: 0.7599 (tptp) REVERT: P 2229 GLN cc_start: 0.8862 (mm110) cc_final: 0.8534 (mm-40) REVERT: P 2235 MET cc_start: 0.8761 (ppp) cc_final: 0.8441 (tmm) REVERT: n 1 MET cc_start: 0.7682 (tpt) cc_final: 0.6055 (tpt) REVERT: n 4 MET cc_start: 0.8544 (mmm) cc_final: 0.8279 (mmm) REVERT: n 15 LYS cc_start: 0.8241 (mtmm) cc_final: 0.7911 (mmtp) REVERT: n 44 TYR cc_start: 0.8599 (m-80) cc_final: 0.8245 (m-80) REVERT: n 70 LEU cc_start: 0.8017 (OUTLIER) cc_final: 0.7796 (mp) REVERT: n 104 LYS cc_start: 0.8662 (mtpp) cc_final: 0.7750 (ttpp) REVERT: n 145 GLU cc_start: 0.7659 (mm-30) cc_final: 0.7412 (mm-30) REVERT: n 166 LYS cc_start: 0.7801 (mptt) cc_final: 0.7165 (ttpp) REVERT: n 196 ASP cc_start: 0.8258 (t0) cc_final: 0.7879 (t0) REVERT: n 216 MET cc_start: 0.8750 (OUTLIER) cc_final: 0.8304 (mmm) REVERT: n 221 LYS cc_start: 0.7857 (mtmt) cc_final: 0.7263 (mtmm) REVERT: n 224 LEU cc_start: 0.8656 (mm) cc_final: 0.8376 (tp) REVERT: n 257 GLN cc_start: 0.7652 (mm-40) cc_final: 0.7221 (mm-40) REVERT: n 274 MET cc_start: 0.8928 (mmp) cc_final: 0.8352 (mmm) REVERT: n 298 LYS cc_start: 0.8993 (mmmt) cc_final: 0.8698 (mmmm) REVERT: o 8 ILE cc_start: 0.8636 (mt) cc_final: 0.8339 (mm) REVERT: o 13 ASP cc_start: 0.8624 (m-30) cc_final: 0.8049 (t70) REVERT: o 84 HIS cc_start: 0.7771 (t70) cc_final: 0.6842 (t-170) REVERT: o 85 VAL cc_start: 0.8954 (t) cc_final: 0.8591 (m) REVERT: o 95 LEU cc_start: 0.8657 (OUTLIER) cc_final: 0.8436 (tp) REVERT: o 114 LEU cc_start: 0.8980 (mm) cc_final: 0.8557 (mm) REVERT: o 130 TRP cc_start: 0.7587 (t-100) cc_final: 0.7161 (t-100) REVERT: o 136 TRP cc_start: 0.7868 (m-10) cc_final: 0.7619 (m-10) REVERT: o 140 MET cc_start: 0.8690 (tpp) cc_final: 0.8370 (mmm) REVERT: o 197 MET cc_start: 0.8633 (mmm) cc_final: 0.8400 (mmm) REVERT: g 183 GLN cc_start: 0.8781 (mm-40) cc_final: 0.7512 (mm-40) REVERT: g 191 TYR cc_start: 0.8510 (m-10) cc_final: 0.8243 (m-10) REVERT: g 212 TRP cc_start: 0.7765 (t60) cc_final: 0.7545 (t60) REVERT: g 258 ASP cc_start: 0.8104 (t70) cc_final: 0.7885 (t70) REVERT: m 54 GLU cc_start: 0.7783 (tm-30) cc_final: 0.7110 (tm-30) REVERT: m 134 CYS cc_start: 0.8701 (m) cc_final: 0.8438 (m) REVERT: m 161 GLU cc_start: 0.8272 (tp30) cc_final: 0.7603 (tp30) REVERT: m 169 LYS cc_start: 0.8812 (tppt) cc_final: 0.8511 (ttpt) REVERT: m 213 GLN cc_start: 0.8496 (mp10) cc_final: 0.7996 (mp10) REVERT: m 225 ARG cc_start: 0.8287 (ttp80) cc_final: 0.7924 (ttp80) REVERT: m 226 GLU cc_start: 0.8994 (mm-30) cc_final: 0.8607 (mm-30) REVERT: m 240 GLN cc_start: 0.7882 (mm110) cc_final: 0.7620 (mm110) REVERT: m 263 PHE cc_start: 0.8498 (p90) cc_final: 0.8018 (p90) REVERT: M 36 GLU cc_start: 0.8576 (mp0) cc_final: 0.8338 (mp0) REVERT: M 47 ASN cc_start: 0.8319 (m-40) cc_final: 0.8077 (m-40) REVERT: M 63 GLU cc_start: 0.7885 (pm20) cc_final: 0.7661 (pm20) REVERT: M 64 ASP cc_start: 0.8390 (OUTLIER) cc_final: 0.8045 (t0) REVERT: M 74 ASP cc_start: 0.7798 (p0) cc_final: 0.7502 (p0) REVERT: M 90 GLN cc_start: 0.8131 (mt0) cc_final: 0.7830 (mt0) REVERT: M 163 PHE cc_start: 0.8242 (OUTLIER) cc_final: 0.7661 (p90) REVERT: M 299 GLU cc_start: 0.7117 (mp0) cc_final: 0.6494 (mp0) REVERT: M 307 LYS cc_start: 0.8233 (mtmt) cc_final: 0.7930 (mttt) REVERT: M 325 ARG cc_start: 0.8171 (ttp-170) cc_final: 0.7724 (ttm170) REVERT: M 396 ARG cc_start: 0.8559 (ttm-80) cc_final: 0.8169 (ttm170) REVERT: M 417 TRP cc_start: 0.8068 (m-10) cc_final: 0.7709 (m-10) REVERT: M 419 ASP cc_start: 0.7065 (t70) cc_final: 0.6655 (t70) REVERT: M 441 GLN cc_start: 0.8431 (tm-30) cc_final: 0.8065 (tm-30) REVERT: M 442 ARG cc_start: 0.8508 (ttp-170) cc_final: 0.7936 (mtm110) REVERT: M 455 GLN cc_start: 0.8844 (mp-120) cc_final: 0.8595 (mp10) REVERT: M 474 TYR cc_start: 0.8203 (m-80) cc_final: 0.7976 (m-80) REVERT: M 486 ASP cc_start: 0.7774 (m-30) cc_final: 0.7454 (m-30) REVERT: M 490 GLU cc_start: 0.8759 (mm-30) cc_final: 0.8385 (mm-30) REVERT: M 513 ARG cc_start: 0.8177 (ttt-90) cc_final: 0.6942 (tpp80) REVERT: M 580 GLU cc_start: 0.6825 (pm20) cc_final: 0.6305 (pm20) REVERT: N 32 ARG cc_start: 0.5561 (tmm160) cc_final: 0.5279 (tmm160) REVERT: N 33 ARG cc_start: 0.8358 (mtm110) cc_final: 0.7714 (mtm-85) REVERT: N 62 ARG cc_start: 0.8966 (ttm170) cc_final: 0.8086 (ttp80) REVERT: N 77 GLU cc_start: 0.5099 (OUTLIER) cc_final: 0.4681 (pm20) REVERT: O 22 ASN cc_start: 0.8530 (m110) cc_final: 0.7514 (m-40) REVERT: O 63 GLN cc_start: 0.6974 (mt0) cc_final: 0.6769 (mt0) REVERT: 1 1 MET cc_start: 0.6224 (OUTLIER) cc_final: 0.5174 (tmm) REVERT: 1 30 ASP cc_start: 0.7565 (t0) cc_final: 0.7196 (t70) REVERT: 1 39 LYS cc_start: 0.7865 (ttpp) cc_final: 0.7547 (ttmm) REVERT: 1 52 LEU cc_start: 0.8031 (mt) cc_final: 0.7805 (mm) REVERT: 1 99 ARG cc_start: 0.8393 (tpt90) cc_final: 0.8114 (mmm-85) REVERT: 1 121 ASP cc_start: 0.6780 (t70) cc_final: 0.6054 (t0) REVERT: 1 123 GLU cc_start: 0.8487 (mp0) cc_final: 0.7471 (mp0) REVERT: 1 160 LYS cc_start: 0.7512 (mttp) cc_final: 0.6865 (pttm) REVERT: 1 177 ASN cc_start: 0.7363 (t0) cc_final: 0.6952 (t0) REVERT: 1 182 LYS cc_start: 0.8072 (mmtt) cc_final: 0.7747 (mmmt) REVERT: 1 203 LEU cc_start: 0.7888 (tp) cc_final: 0.7598 (tt) REVERT: 1 229 GLN cc_start: 0.8238 (tp40) cc_final: 0.7756 (tp-100) REVERT: 1 230 GLU cc_start: 0.9151 (tm-30) cc_final: 0.8231 (tm-30) REVERT: 1 233 LYS cc_start: 0.8511 (tttp) cc_final: 0.8174 (ttpp) REVERT: 1 240 ARG cc_start: 0.7627 (tpt90) cc_final: 0.6920 (tpt90) REVERT: Q 46 LYS cc_start: 0.8587 (ttmm) cc_final: 0.7674 (tppt) REVERT: R 60 PHE cc_start: 0.8797 (m-80) cc_final: 0.8312 (m-80) REVERT: S 60 PHE cc_start: 0.8543 (m-80) cc_final: 0.7933 (m-80) REVERT: S 61 LYS cc_start: 0.8420 (mttt) cc_final: 0.8046 (mtmt) REVERT: S 72 ARG cc_start: 0.8257 (mpt180) cc_final: 0.7133 (mmm-85) REVERT: T 67 MET cc_start: 0.8589 (mmm) cc_final: 0.7902 (mmm) REVERT: i 37 HIS cc_start: 0.7376 (t70) cc_final: 0.7049 (t70) REVERT: i 56 ASP cc_start: 0.8519 (t0) cc_final: 0.7959 (t0) REVERT: i 62 LEU cc_start: 0.8334 (OUTLIER) cc_final: 0.8092 (tt) REVERT: i 67 MET cc_start: 0.8846 (OUTLIER) cc_final: 0.8432 (mmp) REVERT: j 63 ASP cc_start: 0.8829 (t70) cc_final: 0.8523 (t70) REVERT: j 72 ARG cc_start: 0.8120 (mmt90) cc_final: 0.7908 (mmm-85) REVERT: a 60 ARG cc_start: 0.4056 (mmt180) cc_final: 0.3627 (mmt-90) REVERT: a 63 TRP cc_start: 0.8954 (m100) cc_final: 0.8711 (m100) REVERT: a 121 GLU cc_start: 0.8178 (mm-30) cc_final: 0.7774 (mm-30) REVERT: a 155 GLU cc_start: 0.5032 (mm-30) cc_final: 0.4810 (tp30) REVERT: a 223 MET cc_start: 0.8478 (tmm) cc_final: 0.7731 (tmm) REVERT: a 280 MET cc_start: 0.8456 (mmp) cc_final: 0.7971 (mmp) REVERT: a 295 THR cc_start: 0.8340 (OUTLIER) cc_final: 0.7928 (t) REVERT: a 373 ARG cc_start: 0.8018 (ttp80) cc_final: 0.7619 (tpp80) REVERT: a 382 LYS cc_start: 0.8775 (mtpt) cc_final: 0.8162 (mtpp) REVERT: a 390 ASP cc_start: 0.8111 (p0) cc_final: 0.7723 (p0) REVERT: a 417 ASN cc_start: 0.7853 (OUTLIER) cc_final: 0.7402 (p0) REVERT: a 421 ARG cc_start: 0.5522 (ptt90) cc_final: 0.3315 (mmm160) REVERT: a 456 GLU cc_start: 0.7642 (tp30) cc_final: 0.7187 (tp30) REVERT: a 478 LEU cc_start: 0.8171 (pt) cc_final: 0.7669 (pp) REVERT: a 480 GLU cc_start: 0.7296 (mp0) cc_final: 0.6980 (mp0) REVERT: a 580 GLU cc_start: 0.8732 (tm-30) cc_final: 0.8420 (tm-30) REVERT: a 583 ARG cc_start: 0.7730 (ttm-80) cc_final: 0.5773 (ptt90) REVERT: a 591 GLU cc_start: 0.7039 (pp20) cc_final: 0.6690 (pp20) REVERT: a 592 GLU cc_start: 0.7947 (pm20) cc_final: 0.7372 (pm20) REVERT: a 594 LEU cc_start: 0.8081 (OUTLIER) cc_final: 0.7850 (mm) REVERT: a 595 ARG cc_start: 0.7996 (mtm110) cc_final: 0.7378 (ttp-110) REVERT: a 620 ASN cc_start: 0.8425 (m-40) cc_final: 0.7908 (m-40) REVERT: a 622 ASP cc_start: 0.9038 (p0) cc_final: 0.8776 (p0) REVERT: a 651 TYR cc_start: 0.8374 (t80) cc_final: 0.8140 (t80) REVERT: a 694 ASN cc_start: 0.7215 (m-40) cc_final: 0.6921 (p0) REVERT: a 697 GLN cc_start: 0.8008 (pt0) cc_final: 0.7382 (mp10) REVERT: a 727 MET cc_start: 0.8474 (ttm) cc_final: 0.8121 (ttp) REVERT: a 777 GLU cc_start: 0.7606 (tp30) cc_final: 0.7164 (tp30) REVERT: a 856 MET cc_start: 0.8432 (ttp) cc_final: 0.8134 (ttm) REVERT: a 867 ASP cc_start: 0.8020 (t70) cc_final: 0.7255 (t0) REVERT: a 962 GLU cc_start: 0.8794 (tp30) cc_final: 0.8589 (tp30) REVERT: a 1025 LYS cc_start: 0.8949 (mttt) cc_final: 0.8553 (mttm) REVERT: a 1068 GLU cc_start: 0.7852 (tp30) cc_final: 0.7598 (tp30) REVERT: a 1126 GLU cc_start: 0.8355 (tp30) cc_final: 0.8094 (tp30) REVERT: a 1137 VAL cc_start: 0.8199 (p) cc_final: 0.7878 (m) REVERT: a 1156 MET cc_start: 0.8836 (ttt) cc_final: 0.8535 (ttm) REVERT: a 1225 PHE cc_start: 0.7851 (m-80) cc_final: 0.7560 (m-80) REVERT: a 1240 SER cc_start: 0.9010 (p) cc_final: 0.8547 (m) REVERT: a 1283 ASP cc_start: 0.8308 (m-30) cc_final: 0.8060 (m-30) REVERT: a 1287 LEU cc_start: 0.8710 (mt) cc_final: 0.8097 (tt) REVERT: a 1348 GLU cc_start: 0.8008 (mt-10) cc_final: 0.7707 (mt-10) REVERT: A 51 GLU cc_start: 0.2726 (pm20) cc_final: 0.2132 (pm20) REVERT: A 85 LYS cc_start: 0.3677 (tptt) cc_final: 0.2951 (tptm) REVERT: A 96 GLN cc_start: 0.8025 (mm-40) cc_final: 0.7609 (mm-40) REVERT: A 130 GLU cc_start: 0.7730 (mt-10) cc_final: 0.7300 (tp30) REVERT: A 166 ASN cc_start: 0.8252 (m-40) cc_final: 0.7167 (t0) REVERT: A 251 THR cc_start: 0.8789 (m) cc_final: 0.8323 (p) REVERT: A 281 GLN cc_start: 0.8347 (mp10) cc_final: 0.8142 (mp10) REVERT: A 382 LYS cc_start: 0.8505 (ttpp) cc_final: 0.8093 (tppt) REVERT: A 387 ARG cc_start: 0.8171 (mmm160) cc_final: 0.7181 (tpp80) REVERT: A 435 ARG cc_start: 0.6689 (ttp-170) cc_final: 0.6429 (mtp180) REVERT: A 438 GLN cc_start: 0.8481 (mm-40) cc_final: 0.7711 (mp10) REVERT: A 439 LYS cc_start: 0.9281 (ttpt) cc_final: 0.8903 (tttm) REVERT: A 451 HIS cc_start: 0.8375 (t70) cc_final: 0.6869 (t-90) REVERT: A 585 ARG cc_start: 0.8718 (mmt180) cc_final: 0.7424 (mtm180) REVERT: A 609 LEU cc_start: 0.7919 (OUTLIER) cc_final: 0.7427 (tt) REVERT: A 622 ASP cc_start: 0.8390 (m-30) cc_final: 0.8084 (m-30) REVERT: A 671 LEU cc_start: 0.8364 (OUTLIER) cc_final: 0.8113 (tt) REVERT: A 672 PHE cc_start: 0.8088 (t80) cc_final: 0.7799 (t80) REVERT: A 878 GLU cc_start: 0.8596 (tp30) cc_final: 0.7982 (tp30) REVERT: A 879 LEU cc_start: 0.8751 (tp) cc_final: 0.8492 (tp) REVERT: A 909 ASP cc_start: 0.8306 (p0) cc_final: 0.7908 (p0) REVERT: A 982 GLU cc_start: 0.7530 (mt-10) cc_final: 0.6916 (tt0) REVERT: A 1054 CYS cc_start: 0.8538 (p) cc_final: 0.8163 (t) REVERT: A 1098 TYR cc_start: 0.7253 (t80) cc_final: 0.6850 (t80) REVERT: A 1115 ARG cc_start: 0.7918 (mtp180) cc_final: 0.7693 (mtp85) REVERT: A 1199 MET cc_start: 0.7746 (tpp) cc_final: 0.7205 (tpp) REVERT: A 1235 GLN cc_start: 0.8647 (mp10) cc_final: 0.7139 (mp10) REVERT: A 1276 LYS cc_start: 0.8514 (ptpt) cc_final: 0.8072 (pttp) REVERT: A 1279 PHE cc_start: 0.7687 (m-80) cc_final: 0.7238 (m-80) REVERT: A 1355 VAL cc_start: 0.9184 (t) cc_final: 0.8734 (p) REVERT: B 60 ARG cc_start: 0.7828 (tpp-160) cc_final: 0.7093 (mtp85) REVERT: B 83 LEU cc_start: 0.7356 (OUTLIER) cc_final: 0.6765 (pp) REVERT: B 91 MET cc_start: 0.7759 (mtt) cc_final: 0.7438 (mtt) REVERT: B 157 MET cc_start: 0.7680 (ttm) cc_final: 0.7345 (tpt) REVERT: B 186 LYS cc_start: 0.8223 (ttpp) cc_final: 0.7452 (ttmm) REVERT: B 214 ASN cc_start: 0.8699 (m110) cc_final: 0.8178 (m110) REVERT: B 240 LEU cc_start: 0.8226 (tp) cc_final: 0.8026 (tp) REVERT: B 245 ARG cc_start: 0.8616 (ttm170) cc_final: 0.8154 (tpp80) REVERT: B 248 GLU cc_start: 0.8392 (mm-30) cc_final: 0.8122 (mm-30) REVERT: B 252 ASP cc_start: 0.8221 (OUTLIER) cc_final: 0.7837 (p0) REVERT: B 357 MET cc_start: 0.8233 (mtt) cc_final: 0.8018 (mtp) REVERT: B 370 GLU cc_start: 0.8159 (tp30) cc_final: 0.7882 (tp30) REVERT: B 383 ASP cc_start: 0.7297 (t0) cc_final: 0.6543 (m-30) REVERT: B 405 ARG cc_start: 0.8484 (mtt180) cc_final: 0.7522 (mmt180) REVERT: B 441 ASP cc_start: 0.8193 (t0) cc_final: 0.7863 (t0) REVERT: B 467 ARG cc_start: 0.8865 (tpp-160) cc_final: 0.8197 (ttt-90) REVERT: B 482 ARG cc_start: 0.8698 (tpp-160) cc_final: 0.8435 (tpp80) REVERT: B 503 ARG cc_start: 0.8246 (ttp80) cc_final: 0.7793 (ttp80) REVERT: B 511 GLU cc_start: 0.8904 (mm-30) cc_final: 0.8045 (tm-30) REVERT: B 512 MET cc_start: 0.7884 (ttm) cc_final: 0.7559 (mtt) REVERT: B 520 ASP cc_start: 0.8699 (t70) cc_final: 0.8445 (m-30) REVERT: B 537 PHE cc_start: 0.7726 (m-80) cc_final: 0.7445 (m-80) REVERT: B 760 MET cc_start: 0.8264 (ttp) cc_final: 0.7936 (ttp) REVERT: B 764 GLU cc_start: 0.8244 (tp30) cc_final: 0.7573 (tp30) REVERT: B 769 ASP cc_start: 0.7735 (p0) cc_final: 0.7481 (p0) REVERT: B 770 ASP cc_start: 0.8718 (t70) cc_final: 0.8511 (t70) REVERT: B 777 GLU cc_start: 0.7829 (mp0) cc_final: 0.7614 (mp0) REVERT: B 814 ARG cc_start: 0.8307 (mmm160) cc_final: 0.7485 (mtp85) REVERT: B 844 ASP cc_start: 0.7130 (OUTLIER) cc_final: 0.6557 (t70) REVERT: B 856 MET cc_start: 0.8514 (ttm) cc_final: 0.8302 (ttm) REVERT: B 884 GLN cc_start: 0.8567 (pt0) cc_final: 0.7665 (pm20) REVERT: B 909 ASP cc_start: 0.8664 (p0) cc_final: 0.8204 (p0) REVERT: B 1006 MET cc_start: 0.8177 (mmm) cc_final: 0.7718 (mmm) REVERT: B 1043 GLU cc_start: 0.8198 (mt-10) cc_final: 0.7723 (mt-10) REVERT: B 1063 ILE cc_start: 0.8554 (OUTLIER) cc_final: 0.8296 (tt) REVERT: B 1066 LYS cc_start: 0.9147 (ttpt) cc_final: 0.7976 (tttp) REVERT: B 1080 ASN cc_start: 0.8024 (t0) cc_final: 0.7776 (t0) REVERT: B 1105 ASP cc_start: 0.8780 (t0) cc_final: 0.8534 (t0) REVERT: B 1109 ARG cc_start: 0.8259 (mtp85) cc_final: 0.7640 (mtp85) REVERT: B 1146 GLU cc_start: 0.8875 (pm20) cc_final: 0.8289 (pm20) REVERT: B 1150 MET cc_start: 0.9186 (tmm) cc_final: 0.8797 (ppp) REVERT: B 1250 GLU cc_start: 0.8531 (mm-30) cc_final: 0.7858 (mm-30) REVERT: B 1275 ASN cc_start: 0.7468 (p0) cc_final: 0.7001 (p0) REVERT: B 1319 GLN cc_start: 0.8852 (mm-40) cc_final: 0.8567 (mm-40) REVERT: B 1324 ILE cc_start: 0.9424 (tp) cc_final: 0.9000 (tt) REVERT: C 60 ARG cc_start: 0.8785 (ptp-170) cc_final: 0.8081 (mpt180) REVERT: C 62 GLU cc_start: 0.8487 (tp30) cc_final: 0.8206 (tp30) REVERT: C 71 LEU cc_start: 0.9005 (tp) cc_final: 0.8595 (tp) REVERT: C 157 MET cc_start: 0.7469 (ttm) cc_final: 0.6974 (ttp) REVERT: C 169 ASP cc_start: 0.9097 (t0) cc_final: 0.8790 (t70) REVERT: C 171 MET cc_start: 0.8602 (mmm) cc_final: 0.8394 (mmm) REVERT: C 198 GLU cc_start: 0.7921 (mt-10) cc_final: 0.7430 (mt-10) REVERT: C 211 GLN cc_start: 0.8405 (mp10) cc_final: 0.8025 (mp10) REVERT: C 217 GLN cc_start: 0.8330 (tm-30) cc_final: 0.7909 (tm-30) REVERT: C 278 ASN cc_start: 0.8135 (p0) cc_final: 0.7896 (t0) REVERT: C 294 GLU cc_start: 0.8386 (mt-10) cc_final: 0.7648 (tt0) REVERT: C 324 ASP cc_start: 0.7419 (t0) cc_final: 0.6409 (t0) REVERT: C 361 ARG cc_start: 0.8289 (mmm-85) cc_final: 0.7649 (mpt-90) REVERT: C 413 LYS cc_start: 0.8731 (mmtt) cc_final: 0.8060 (mtpp) REVERT: C 484 GLN cc_start: 0.7859 (tt0) cc_final: 0.7650 (mm110) REVERT: C 675 ARG cc_start: 0.8323 (mmm-85) cc_final: 0.8011 (mmm-85) REVERT: C 748 HIS cc_start: 0.6853 (m-70) cc_final: 0.6416 (m-70) REVERT: C 753 ASP cc_start: 0.7221 (t0) cc_final: 0.6908 (t0) REVERT: C 774 THR cc_start: 0.7792 (p) cc_final: 0.7348 (t) REVERT: C 777 GLU cc_start: 0.7736 (OUTLIER) cc_final: 0.7089 (pm20) REVERT: C 795 ASN cc_start: 0.8190 (t0) cc_final: 0.7530 (t0) REVERT: C 813 TYR cc_start: 0.8015 (t80) cc_final: 0.7672 (t80) REVERT: C 849 GLN cc_start: 0.9030 (pt0) cc_final: 0.8794 (pt0) REVERT: C 952 LEU cc_start: 0.9260 (tp) cc_final: 0.8827 (tp) REVERT: C 957 LYS cc_start: 0.8459 (ttpp) cc_final: 0.8146 (ttpp) REVERT: C 966 TYR cc_start: 0.8310 (m-80) cc_final: 0.7809 (m-80) REVERT: C 1008 LEU cc_start: 0.8613 (OUTLIER) cc_final: 0.8291 (mt) REVERT: C 1016 SER cc_start: 0.8494 (OUTLIER) cc_final: 0.7932 (p) REVERT: C 1067 GLU cc_start: 0.8315 (tp30) cc_final: 0.7352 (tt0) REVERT: C 1106 MET cc_start: 0.8943 (mmm) cc_final: 0.8527 (tpp) REVERT: C 1212 LYS cc_start: 0.8347 (ttmm) cc_final: 0.8056 (ttmt) REVERT: C 1250 GLU cc_start: 0.8750 (mt-10) cc_final: 0.8027 (mt-10) REVERT: C 1262 CYS cc_start: 0.9166 (m) cc_final: 0.8812 (m) REVERT: C 1279 PHE cc_start: 0.7793 (m-80) cc_final: 0.6882 (m-80) REVERT: C 1283 ASP cc_start: 0.8083 (p0) cc_final: 0.7809 (p0) REVERT: C 1296 ASP cc_start: 0.8349 (t0) cc_final: 0.7823 (m-30) REVERT: C 1312 GLU cc_start: 0.7344 (mp0) cc_final: 0.6424 (mp0) REVERT: C 1330 LEU cc_start: 0.8329 (mt) cc_final: 0.7806 (mp) REVERT: D 78 ILE cc_start: 0.7509 (mt) cc_final: 0.7255 (mp) REVERT: D 91 MET cc_start: 0.9058 (mtp) cc_final: 0.8822 (mtp) REVERT: D 157 MET cc_start: 0.8593 (mmm) cc_final: 0.8239 (tpp) REVERT: D 242 PHE cc_start: 0.8838 (t80) cc_final: 0.8596 (t80) REVERT: D 438 GLN cc_start: 0.7662 (tt0) cc_final: 0.7114 (tt0) REVERT: D 456 GLU cc_start: 0.7940 (tp30) cc_final: 0.7469 (tp30) REVERT: D 462 GLN cc_start: 0.6980 (tm-30) cc_final: 0.6452 (tm-30) REVERT: D 477 ARG cc_start: 0.7583 (ptp-170) cc_final: 0.7363 (ptp-170) REVERT: D 577 GLU cc_start: 0.8355 (tp30) cc_final: 0.7847 (tp30) REVERT: D 580 GLU cc_start: 0.8751 (tm-30) cc_final: 0.7943 (tm-30) REVERT: D 583 ARG cc_start: 0.7940 (mmm160) cc_final: 0.6952 (ptp-170) REVERT: D 605 ASN cc_start: 0.8645 (OUTLIER) cc_final: 0.8274 (m-40) REVERT: D 640 HIS cc_start: 0.7514 (m90) cc_final: 0.7283 (m90) REVERT: D 643 GLN cc_start: 0.8620 (tt0) cc_final: 0.8210 (mt0) REVERT: D 735 ASP cc_start: 0.8330 (t0) cc_final: 0.8074 (t0) REVERT: D 753 ASP cc_start: 0.8318 (t0) cc_final: 0.7834 (t0) REVERT: D 757 LEU cc_start: 0.8439 (mm) cc_final: 0.8148 (mm) REVERT: D 760 MET cc_start: 0.7182 (OUTLIER) cc_final: 0.6905 (mmt) REVERT: D 777 GLU cc_start: 0.8279 (tm-30) cc_final: 0.7739 (tm-30) REVERT: D 811 LEU cc_start: 0.8638 (OUTLIER) cc_final: 0.8374 (pp) REVERT: D 954 ASP cc_start: 0.7627 (t0) cc_final: 0.7289 (t0) REVERT: D 1006 MET cc_start: 0.7721 (tpp) cc_final: 0.7410 (mmm) REVERT: D 1011 MET cc_start: 0.8807 (mtp) cc_final: 0.8236 (mtm) REVERT: D 1015 ILE cc_start: 0.8171 (pt) cc_final: 0.7626 (mt) REVERT: D 1020 LEU cc_start: 0.8081 (OUTLIER) cc_final: 0.7534 (mm) REVERT: D 1069 ARG cc_start: 0.4029 (mmm160) cc_final: 0.3159 (mtp-110) REVERT: D 1075 TYR cc_start: 0.7976 (m-80) cc_final: 0.7137 (m-80) REVERT: D 1088 LEU cc_start: 0.8199 (mt) cc_final: 0.7662 (mt) REVERT: D 1101 ARG cc_start: 0.7747 (mtm110) cc_final: 0.6765 (ttt180) REVERT: D 1102 VAL cc_start: 0.9346 (t) cc_final: 0.9060 (t) REVERT: D 1126 GLU cc_start: 0.8876 (mm-30) cc_final: 0.8149 (mm-30) REVERT: D 1129 ARG cc_start: 0.8306 (mtp85) cc_final: 0.7988 (mtp-110) REVERT: D 1138 GLU cc_start: 0.8317 (pt0) cc_final: 0.7987 (pt0) REVERT: D 1150 MET cc_start: 0.7185 (tpp) cc_final: 0.6614 (tpp) REVERT: D 1153 PHE cc_start: 0.6857 (t80) cc_final: 0.6476 (t80) REVERT: D 1205 TYR cc_start: 0.8985 (m-80) cc_final: 0.8722 (m-10) REVERT: D 1232 TRP cc_start: 0.9252 (m-10) cc_final: 0.8850 (m-10) REVERT: D 1277 THR cc_start: 0.7827 (OUTLIER) cc_final: 0.6784 (p) REVERT: D 1279 PHE cc_start: 0.7923 (m-80) cc_final: 0.6218 (p90) REVERT: D 1280 LYS cc_start: 0.8136 (mtpp) cc_final: 0.7200 (mptt) REVERT: D 1333 MET cc_start: 0.9177 (tpt) cc_final: 0.8803 (tpt) REVERT: D 1334 GLU cc_start: 0.8064 (mm-30) cc_final: 0.6903 (mt-10) REVERT: D 1362 LEU cc_start: 0.9057 (OUTLIER) cc_final: 0.8701 (mm) REVERT: Y 33 GLU cc_start: 0.4658 (OUTLIER) cc_final: 0.3736 (tt0) REVERT: Y 157 MET cc_start: 0.7646 (ttm) cc_final: 0.7075 (tmm) REVERT: Y 181 GLN cc_start: 0.8845 (tp40) cc_final: 0.8237 (tt0) REVERT: Y 415 LYS cc_start: 0.9053 (ttpp) cc_final: 0.8519 (ttpp) REVERT: Y 418 ASP cc_start: 0.8715 (t0) cc_final: 0.8190 (t0) REVERT: Y 439 LYS cc_start: 0.9493 (ttmt) cc_final: 0.9085 (ttpp) REVERT: Y 504 GLU cc_start: 0.8439 (tp30) cc_final: 0.7594 (tp30) REVERT: Y 520 ASP cc_start: 0.9144 (t0) cc_final: 0.8869 (t0) REVERT: Y 538 ASP cc_start: 0.6946 (t0) cc_final: 0.6445 (t0) REVERT: Y 543 GLN cc_start: 0.7927 (tm-30) cc_final: 0.7545 (tp-100) REVERT: Y 577 GLU cc_start: 0.9031 (tp30) cc_final: 0.8379 (tp30) REVERT: Y 580 GLU cc_start: 0.8638 (OUTLIER) cc_final: 0.8085 (tm-30) REVERT: Y 614 ASP cc_start: 0.8800 (t0) cc_final: 0.8258 (t0) REVERT: Y 637 ASN cc_start: 0.8188 (t0) cc_final: 0.7447 (t0) REVERT: Y 644 LEU cc_start: 0.8784 (pp) cc_final: 0.8465 (pp) REVERT: Y 646 VAL cc_start: 0.9300 (m) cc_final: 0.8893 (p) REVERT: Y 694 ASN cc_start: 0.9324 (p0) cc_final: 0.8638 (p0) REVERT: Y 725 ARG cc_start: 0.7254 (ttp80) cc_final: 0.6873 (ttp80) REVERT: Y 769 ASP cc_start: 0.8450 (OUTLIER) cc_final: 0.6861 (p0) REVERT: Y 803 ASN cc_start: 0.7658 (p0) cc_final: 0.6773 (p0) REVERT: Y 862 GLU cc_start: 0.7186 (tt0) cc_final: 0.6800 (tt0) REVERT: Y 874 GLN cc_start: 0.6802 (tt0) cc_final: 0.6522 (tt0) REVERT: Y 932 GLU cc_start: 0.7228 (tm-30) cc_final: 0.6990 (tm-30) REVERT: Y 945 ASN cc_start: 0.6762 (p0) cc_final: 0.6497 (p0) REVERT: Y 958 ARG cc_start: 0.9024 (ttm110) cc_final: 0.8578 (ttm110) REVERT: Y 962 GLU cc_start: 0.8667 (tp30) cc_final: 0.8147 (tp30) REVERT: Y 965 HIS cc_start: 0.3312 (m-70) cc_final: 0.1898 (p90) REVERT: Y 966 TYR cc_start: 0.7324 (OUTLIER) cc_final: 0.6111 (m-10) REVERT: Y 1025 LYS cc_start: 0.8863 (mttt) cc_final: 0.8489 (mmmm) REVERT: Y 1067 GLU cc_start: 0.5458 (mt-10) cc_final: 0.5070 (pt0) REVERT: Y 1106 MET cc_start: 0.8468 (mtm) cc_final: 0.8171 (mtm) REVERT: Y 1159 ARG cc_start: 0.7964 (mmm-85) cc_final: 0.7600 (mmp80) REVERT: Y 1176 LEU cc_start: 0.7178 (mm) cc_final: 0.6961 (mm) REVERT: Y 1181 MET cc_start: 0.8143 (ppp) cc_final: 0.7314 (ppp) REVERT: Y 1241 ASP cc_start: 0.8008 (t0) cc_final: 0.7659 (t0) REVERT: Y 1333 MET cc_start: 0.8758 (tpp) cc_final: 0.8529 (tpp) REVERT: Y 1366 MET cc_start: 0.7738 (mtt) cc_final: 0.7405 (mtt) REVERT: Z 29 GLU cc_start: 0.7762 (mm-30) cc_final: 0.7236 (mm-30) REVERT: Z 30 GLU cc_start: 0.8700 (tt0) cc_final: 0.8334 (mm-30) REVERT: Z 31 MET cc_start: 0.8908 (ttt) cc_final: 0.8301 (ttt) REVERT: Z 122 LYS cc_start: 0.8573 (mppt) cc_final: 0.8180 (mmtm) REVERT: Z 257 ASN cc_start: 0.7234 (t0) cc_final: 0.6928 (p0) REVERT: Z 275 SER cc_start: 0.9519 (t) cc_final: 0.9154 (p) REVERT: Z 280 MET cc_start: 0.8990 (mmt) cc_final: 0.8626 (mmt) REVERT: Z 284 MET cc_start: 0.8176 (mtp) cc_final: 0.7925 (mtp) REVERT: Z 294 GLU cc_start: 0.8056 (tt0) cc_final: 0.7216 (tp30) REVERT: Z 342 ASP cc_start: 0.6982 (t0) cc_final: 0.6245 (p0) REVERT: Z 355 LEU cc_start: 0.8080 (OUTLIER) cc_final: 0.7870 (pp) REVERT: Z 500 ARG cc_start: 0.8215 (ttm-80) cc_final: 0.7032 (tpp-160) REVERT: Z 592 GLU cc_start: 0.8053 (pm20) cc_final: 0.7546 (tp30) REVERT: Z 620 ASN cc_start: 0.8374 (t0) cc_final: 0.7693 (t0) REVERT: Z 627 ILE cc_start: 0.8307 (OUTLIER) cc_final: 0.7891 (mt) REVERT: Z 637 ASN cc_start: 0.8854 (t0) cc_final: 0.8620 (t0) REVERT: Z 682 ARG cc_start: 0.8293 (tpp80) cc_final: 0.7948 (ttm-80) REVERT: Z 737 GLN cc_start: 0.8323 (mm-40) cc_final: 0.7835 (mm-40) REVERT: Z 786 LEU cc_start: 0.8365 (mt) cc_final: 0.8056 (mt) REVERT: Z 820 MET cc_start: 0.7522 (ttt) cc_final: 0.7247 (ttt) REVERT: Z 859 GLU cc_start: 0.7726 (mp0) cc_final: 0.7026 (mp0) REVERT: Z 895 VAL cc_start: 0.8509 (t) cc_final: 0.8261 (t) REVERT: Z 958 ARG cc_start: 0.8563 (mtm110) cc_final: 0.8286 (mtm110) REVERT: Z 983 TYR cc_start: 0.8521 (m-80) cc_final: 0.8282 (m-80) REVERT: Z 1043 GLU cc_start: 0.7487 (tm-30) cc_final: 0.7236 (tm-30) REVERT: Z 1047 LEU cc_start: 0.8649 (pp) cc_final: 0.8336 (pp) REVERT: Z 1075 TYR cc_start: 0.9081 (m-10) cc_final: 0.8667 (m-80) REVERT: Z 1112 ASP cc_start: 0.8979 (OUTLIER) cc_final: 0.8109 (p0) REVERT: Z 1158 GLU cc_start: 0.7888 (tp30) cc_final: 0.6880 (tp30) REVERT: Z 1200 LEU cc_start: 0.8481 (mt) cc_final: 0.8094 (mp) REVERT: Z 1206 ASP cc_start: 0.8608 (t0) cc_final: 0.7863 (t0) REVERT: Z 1299 THR cc_start: 0.8838 (OUTLIER) cc_final: 0.8357 (p) REVERT: Z 1312 GLU cc_start: 0.7665 (mp0) cc_final: 0.6973 (mp0) REVERT: Z 1333 MET cc_start: 0.9115 (tpp) cc_final: 0.8838 (tpp) REVERT: Z 1334 GLU cc_start: 0.8496 (mm-30) cc_final: 0.8198 (mm-30) REVERT: Z 1338 LYS cc_start: 0.8541 (mtpt) cc_final: 0.8318 (mtpp) REVERT: Z 1368 PHE cc_start: 0.7693 (OUTLIER) cc_final: 0.7003 (m-10) outliers start: 545 outliers final: 419 residues processed: 3073 average time/residue: 0.9024 time to fit residues: 4807.1216 Evaluate side-chains 3147 residues out of total 10859 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 459 poor density : 2688 time to evaluate : 8.458 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain x residue 3 LEU Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 29 VAL Chi-restraints excluded: chain x residue 52 LEU Chi-restraints excluded: chain x residue 73 LEU Chi-restraints excluded: chain x residue 76 VAL Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 126 GLU Chi-restraints excluded: chain x residue 144 LEU Chi-restraints excluded: chain x residue 157 VAL Chi-restraints excluded: chain x residue 167 ILE Chi-restraints excluded: chain x residue 181 VAL Chi-restraints excluded: chain x residue 198 ASN Chi-restraints excluded: chain x residue 210 ILE Chi-restraints excluded: chain x residue 220 LEU Chi-restraints excluded: chain x residue 225 LEU Chi-restraints excluded: chain x residue 246 ASP Chi-restraints excluded: chain x residue 254 LEU Chi-restraints excluded: chain h residue 17 SER Chi-restraints excluded: chain h residue 34 ILE Chi-restraints excluded: chain h residue 46 LEU Chi-restraints excluded: chain h residue 76 VAL Chi-restraints excluded: chain h residue 95 LEU Chi-restraints excluded: chain h residue 153 MET Chi-restraints excluded: chain h residue 155 LEU Chi-restraints excluded: chain h residue 158 LEU Chi-restraints excluded: chain h residue 161 SER Chi-restraints excluded: chain h residue 222 LEU Chi-restraints excluded: chain h residue 231 LEU Chi-restraints excluded: chain h residue 247 VAL Chi-restraints excluded: chain h residue 252 THR Chi-restraints excluded: chain h residue 289 THR Chi-restraints excluded: chain I residue 14 HIS Chi-restraints excluded: chain I residue 54 HIS Chi-restraints excluded: chain I residue 152 ILE Chi-restraints excluded: chain I residue 163 GLU Chi-restraints excluded: chain I residue 175 ILE Chi-restraints excluded: chain I residue 236 GLU Chi-restraints excluded: chain I residue 237 LEU Chi-restraints excluded: chain I residue 241 LEU Chi-restraints excluded: chain I residue 260 SER Chi-restraints excluded: chain I residue 286 VAL Chi-restraints excluded: chain I residue 292 ASP Chi-restraints excluded: chain H residue 2228 VAL Chi-restraints excluded: chain P residue 2233 GLN Chi-restraints excluded: chain n residue 32 VAL Chi-restraints excluded: chain n residue 70 LEU Chi-restraints excluded: chain n residue 85 VAL Chi-restraints excluded: chain n residue 87 THR Chi-restraints excluded: chain n residue 109 CYS Chi-restraints excluded: chain n residue 134 LEU Chi-restraints excluded: chain n residue 138 VAL Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain n residue 176 THR Chi-restraints excluded: chain n residue 216 MET Chi-restraints excluded: chain n residue 259 VAL Chi-restraints excluded: chain n residue 275 LEU Chi-restraints excluded: chain n residue 290 VAL Chi-restraints excluded: chain o residue 95 LEU Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain o residue 134 LEU Chi-restraints excluded: chain o residue 161 SER Chi-restraints excluded: chain o residue 175 ILE Chi-restraints excluded: chain o residue 226 ASP Chi-restraints excluded: chain o residue 231 LEU Chi-restraints excluded: chain o residue 259 VAL Chi-restraints excluded: chain o residue 262 ASP Chi-restraints excluded: chain o residue 280 ASP Chi-restraints excluded: chain o residue 289 THR Chi-restraints excluded: chain o residue 296 ASP Chi-restraints excluded: chain g residue 190 VAL Chi-restraints excluded: chain g residue 204 VAL Chi-restraints excluded: chain g residue 209 ILE Chi-restraints excluded: chain g residue 235 ILE Chi-restraints excluded: chain g residue 247 VAL Chi-restraints excluded: chain g residue 250 LYS Chi-restraints excluded: chain m residue 35 VAL Chi-restraints excluded: chain m residue 38 LEU Chi-restraints excluded: chain m residue 101 LEU Chi-restraints excluded: chain m residue 102 LEU Chi-restraints excluded: chain m residue 166 MET Chi-restraints excluded: chain m residue 170 ASP Chi-restraints excluded: chain m residue 178 THR Chi-restraints excluded: chain m residue 190 VAL Chi-restraints excluded: chain m residue 247 VAL Chi-restraints excluded: chain m residue 281 VAL Chi-restraints excluded: chain M residue 2 GLU Chi-restraints excluded: chain M residue 18 ASP Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain M residue 32 LEU Chi-restraints excluded: chain M residue 64 ASP Chi-restraints excluded: chain M residue 122 VAL Chi-restraints excluded: chain M residue 123 ARG Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain M residue 146 THR Chi-restraints excluded: chain M residue 163 PHE Chi-restraints excluded: chain M residue 329 LEU Chi-restraints excluded: chain M residue 361 ILE Chi-restraints excluded: chain M residue 364 GLU Chi-restraints excluded: chain M residue 406 LEU Chi-restraints excluded: chain M residue 482 ARG Chi-restraints excluded: chain M residue 504 VAL Chi-restraints excluded: chain M residue 520 VAL Chi-restraints excluded: chain M residue 535 LEU Chi-restraints excluded: chain M residue 545 VAL Chi-restraints excluded: chain N residue 35 LEU Chi-restraints excluded: chain N residue 68 LEU Chi-restraints excluded: chain N residue 72 VAL Chi-restraints excluded: chain N residue 77 GLU Chi-restraints excluded: chain O residue 12 VAL Chi-restraints excluded: chain O residue 24 LEU Chi-restraints excluded: chain O residue 35 LEU Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 20 LEU Chi-restraints excluded: chain 1 residue 145 VAL Chi-restraints excluded: chain 1 residue 157 VAL Chi-restraints excluded: chain 1 residue 174 VAL Chi-restraints excluded: chain 1 residue 178 MET Chi-restraints excluded: chain 1 residue 194 THR Chi-restraints excluded: chain 1 residue 225 LEU Chi-restraints excluded: chain 1 residue 253 ILE Chi-restraints excluded: chain 1 residue 276 ASP Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain R residue 48 THR Chi-restraints excluded: chain R residue 55 ASN Chi-restraints excluded: chain R residue 62 LEU Chi-restraints excluded: chain S residue 37 HIS Chi-restraints excluded: chain S residue 50 MET Chi-restraints excluded: chain S residue 73 THR Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain i residue 62 LEU Chi-restraints excluded: chain i residue 64 LEU Chi-restraints excluded: chain i residue 65 LEU Chi-restraints excluded: chain i residue 67 MET Chi-restraints excluded: chain j residue 65 LEU Chi-restraints excluded: chain a residue 95 VAL Chi-restraints excluded: chain a residue 148 LEU Chi-restraints excluded: chain a residue 160 VAL Chi-restraints excluded: chain a residue 229 LEU Chi-restraints excluded: chain a residue 230 LEU Chi-restraints excluded: chain a residue 255 LEU Chi-restraints excluded: chain a residue 272 VAL Chi-restraints excluded: chain a residue 295 THR Chi-restraints excluded: chain a residue 324 ASP Chi-restraints excluded: chain a residue 358 ASP Chi-restraints excluded: chain a residue 375 VAL Chi-restraints excluded: chain a residue 404 ASP Chi-restraints excluded: chain a residue 412 SER Chi-restraints excluded: chain a residue 417 ASN Chi-restraints excluded: chain a residue 419 THR Chi-restraints excluded: chain a residue 426 THR Chi-restraints excluded: chain a residue 440 ILE Chi-restraints excluded: chain a residue 495 ILE Chi-restraints excluded: chain a residue 497 HIS Chi-restraints excluded: chain a residue 501 VAL Chi-restraints excluded: chain a residue 515 ASP Chi-restraints excluded: chain a residue 518 VAL Chi-restraints excluded: chain a residue 541 HIS Chi-restraints excluded: chain a residue 552 CYS Chi-restraints excluded: chain a residue 584 LEU Chi-restraints excluded: chain a residue 594 LEU Chi-restraints excluded: chain a residue 603 SER Chi-restraints excluded: chain a residue 609 LEU Chi-restraints excluded: chain a residue 612 LEU Chi-restraints excluded: chain a residue 683 LEU Chi-restraints excluded: chain a residue 701 GLU Chi-restraints excluded: chain a residue 703 LEU Chi-restraints excluded: chain a residue 787 CYS Chi-restraints excluded: chain a residue 800 LEU Chi-restraints excluded: chain a residue 820 MET Chi-restraints excluded: chain a residue 857 LEU Chi-restraints excluded: chain a residue 935 LEU Chi-restraints excluded: chain a residue 937 VAL Chi-restraints excluded: chain a residue 941 ARG Chi-restraints excluded: chain a residue 960 VAL Chi-restraints excluded: chain a residue 989 SER Chi-restraints excluded: chain a residue 1008 LEU Chi-restraints excluded: chain a residue 1019 SER Chi-restraints excluded: chain a residue 1022 LEU Chi-restraints excluded: chain a residue 1093 ASN Chi-restraints excluded: chain a residue 1100 ASN Chi-restraints excluded: chain a residue 1113 LEU Chi-restraints excluded: chain a residue 1147 THR Chi-restraints excluded: chain a residue 1148 ILE Chi-restraints excluded: chain a residue 1153 PHE Chi-restraints excluded: chain a residue 1164 THR Chi-restraints excluded: chain a residue 1173 GLU Chi-restraints excluded: chain a residue 1179 VAL Chi-restraints excluded: chain a residue 1224 THR Chi-restraints excluded: chain a residue 1251 ARG Chi-restraints excluded: chain a residue 1260 SER Chi-restraints excluded: chain a residue 1303 CYS Chi-restraints excluded: chain a residue 1310 LEU Chi-restraints excluded: chain a residue 1328 THR Chi-restraints excluded: chain a residue 1362 LEU Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 71 LEU Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 161 LEU Chi-restraints excluded: chain A residue 193 VAL Chi-restraints excluded: chain A residue 357 MET Chi-restraints excluded: chain A residue 495 ILE Chi-restraints excluded: chain A residue 556 ILE Chi-restraints excluded: chain A residue 593 THR Chi-restraints excluded: chain A residue 601 VAL Chi-restraints excluded: chain A residue 609 LEU Chi-restraints excluded: chain A residue 671 LEU Chi-restraints excluded: chain A residue 683 LEU Chi-restraints excluded: chain A residue 730 VAL Chi-restraints excluded: chain A residue 732 VAL Chi-restraints excluded: chain A residue 768 VAL Chi-restraints excluded: chain A residue 892 VAL Chi-restraints excluded: chain A residue 907 LEU Chi-restraints excluded: chain A residue 911 ILE Chi-restraints excluded: chain A residue 948 ILE Chi-restraints excluded: chain A residue 1001 VAL Chi-restraints excluded: chain A residue 1173 GLU Chi-restraints excluded: chain A residue 1176 LEU Chi-restraints excluded: chain A residue 1200 LEU Chi-restraints excluded: chain A residue 1270 GLU Chi-restraints excluded: chain A residue 1272 ILE Chi-restraints excluded: chain A residue 1305 GLU Chi-restraints excluded: chain A residue 1366 MET Chi-restraints excluded: chain B residue 31 MET Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 53 ILE Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 82 ASP Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 92 LEU Chi-restraints excluded: chain B residue 97 VAL Chi-restraints excluded: chain B residue 135 CYS Chi-restraints excluded: chain B residue 252 ASP Chi-restraints excluded: chain B residue 274 VAL Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 307 LEU Chi-restraints excluded: chain B residue 317 SER Chi-restraints excluded: chain B residue 397 VAL Chi-restraints excluded: chain B residue 414 VAL Chi-restraints excluded: chain B residue 434 ASP Chi-restraints excluded: chain B residue 440 ILE Chi-restraints excluded: chain B residue 446 LEU Chi-restraints excluded: chain B residue 466 GLU Chi-restraints excluded: chain B residue 508 THR Chi-restraints excluded: chain B residue 517 VAL Chi-restraints excluded: chain B residue 531 THR Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 548 THR Chi-restraints excluded: chain B residue 553 THR Chi-restraints excluded: chain B residue 596 LEU Chi-restraints excluded: chain B residue 640 HIS Chi-restraints excluded: chain B residue 645 LEU Chi-restraints excluded: chain B residue 678 VAL Chi-restraints excluded: chain B residue 683 LEU Chi-restraints excluded: chain B residue 698 LEU Chi-restraints excluded: chain B residue 703 LEU Chi-restraints excluded: chain B residue 744 ILE Chi-restraints excluded: chain B residue 818 LEU Chi-restraints excluded: chain B residue 844 ASP Chi-restraints excluded: chain B residue 858 THR Chi-restraints excluded: chain B residue 893 LEU Chi-restraints excluded: chain B residue 937 VAL Chi-restraints excluded: chain B residue 997 THR Chi-restraints excluded: chain B residue 1020 LEU Chi-restraints excluded: chain B residue 1034 LEU Chi-restraints excluded: chain B residue 1048 LEU Chi-restraints excluded: chain B residue 1056 SER Chi-restraints excluded: chain B residue 1063 ILE Chi-restraints excluded: chain B residue 1064 VAL Chi-restraints excluded: chain B residue 1119 MET Chi-restraints excluded: chain B residue 1176 LEU Chi-restraints excluded: chain B residue 1228 THR Chi-restraints excluded: chain B residue 1257 LYS Chi-restraints excluded: chain B residue 1286 LEU Chi-restraints excluded: chain B residue 1298 ASP Chi-restraints excluded: chain B residue 1318 THR Chi-restraints excluded: chain B residue 1326 SER Chi-restraints excluded: chain B residue 1327 THR Chi-restraints excluded: chain B residue 1360 ILE Chi-restraints excluded: chain C residue 1 MET Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain C residue 126 THR Chi-restraints excluded: chain C residue 176 ILE Chi-restraints excluded: chain C residue 270 SER Chi-restraints excluded: chain C residue 344 LEU Chi-restraints excluded: chain C residue 357 MET Chi-restraints excluded: chain C residue 375 VAL Chi-restraints excluded: chain C residue 388 ASN Chi-restraints excluded: chain C residue 441 ASP Chi-restraints excluded: chain C residue 515 ASP Chi-restraints excluded: chain C residue 517 VAL Chi-restraints excluded: chain C residue 518 VAL Chi-restraints excluded: chain C residue 538 ASP Chi-restraints excluded: chain C residue 573 LEU Chi-restraints excluded: chain C residue 602 THR Chi-restraints excluded: chain C residue 640 HIS Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 661 LEU Chi-restraints excluded: chain C residue 683 LEU Chi-restraints excluded: chain C residue 687 ILE Chi-restraints excluded: chain C residue 704 SER Chi-restraints excluded: chain C residue 735 ASP Chi-restraints excluded: chain C residue 754 VAL Chi-restraints excluded: chain C residue 777 GLU Chi-restraints excluded: chain C residue 786 LEU Chi-restraints excluded: chain C residue 800 LEU Chi-restraints excluded: chain C residue 804 LEU Chi-restraints excluded: chain C residue 870 THR Chi-restraints excluded: chain C residue 886 VAL Chi-restraints excluded: chain C residue 924 VAL Chi-restraints excluded: chain C residue 925 THR Chi-restraints excluded: chain C residue 970 ASP Chi-restraints excluded: chain C residue 975 LEU Chi-restraints excluded: chain C residue 1001 VAL Chi-restraints excluded: chain C residue 1008 LEU Chi-restraints excluded: chain C residue 1015 ILE Chi-restraints excluded: chain C residue 1016 SER Chi-restraints excluded: chain C residue 1035 THR Chi-restraints excluded: chain C residue 1044 VAL Chi-restraints excluded: chain C residue 1058 ILE Chi-restraints excluded: chain C residue 1086 MET Chi-restraints excluded: chain C residue 1100 ASN Chi-restraints excluded: chain C residue 1150 MET Chi-restraints excluded: chain C residue 1164 THR Chi-restraints excluded: chain C residue 1198 CYS Chi-restraints excluded: chain C residue 1297 THR Chi-restraints excluded: chain D residue 82 ASP Chi-restraints excluded: chain D residue 86 LEU Chi-restraints excluded: chain D residue 88 THR Chi-restraints excluded: chain D residue 182 THR Chi-restraints excluded: chain D residue 183 LEU Chi-restraints excluded: chain D residue 184 LEU Chi-restraints excluded: chain D residue 233 THR Chi-restraints excluded: chain D residue 302 TYR Chi-restraints excluded: chain D residue 322 LEU Chi-restraints excluded: chain D residue 388 ASN Chi-restraints excluded: chain D residue 389 VAL Chi-restraints excluded: chain D residue 401 LEU Chi-restraints excluded: chain D residue 414 VAL Chi-restraints excluded: chain D residue 440 ILE Chi-restraints excluded: chain D residue 518 VAL Chi-restraints excluded: chain D residue 519 THR Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 527 ILE Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 533 LEU Chi-restraints excluded: chain D residue 545 ASN Chi-restraints excluded: chain D residue 602 THR Chi-restraints excluded: chain D residue 605 ASN Chi-restraints excluded: chain D residue 629 THR Chi-restraints excluded: chain D residue 751 VAL Chi-restraints excluded: chain D residue 754 VAL Chi-restraints excluded: chain D residue 760 MET Chi-restraints excluded: chain D residue 811 LEU Chi-restraints excluded: chain D residue 873 LEU Chi-restraints excluded: chain D residue 909 ASP Chi-restraints excluded: chain D residue 935 LEU Chi-restraints excluded: chain D residue 1007 THR Chi-restraints excluded: chain D residue 1008 LEU Chi-restraints excluded: chain D residue 1019 SER Chi-restraints excluded: chain D residue 1020 LEU Chi-restraints excluded: chain D residue 1058 ILE Chi-restraints excluded: chain D residue 1063 ILE Chi-restraints excluded: chain D residue 1203 ASP Chi-restraints excluded: chain D residue 1254 TYR Chi-restraints excluded: chain D residue 1277 THR Chi-restraints excluded: chain D residue 1286 LEU Chi-restraints excluded: chain D residue 1296 ASP Chi-restraints excluded: chain D residue 1303 CYS Chi-restraints excluded: chain D residue 1326 SER Chi-restraints excluded: chain D residue 1362 LEU Chi-restraints excluded: chain Y residue 33 GLU Chi-restraints excluded: chain Y residue 56 THR Chi-restraints excluded: chain Y residue 64 VAL Chi-restraints excluded: chain Y residue 82 ASP Chi-restraints excluded: chain Y residue 106 LEU Chi-restraints excluded: chain Y residue 142 THR Chi-restraints excluded: chain Y residue 176 ILE Chi-restraints excluded: chain Y residue 224 LEU Chi-restraints excluded: chain Y residue 229 LEU Chi-restraints excluded: chain Y residue 286 LEU Chi-restraints excluded: chain Y residue 292 THR Chi-restraints excluded: chain Y residue 366 THR Chi-restraints excluded: chain Y residue 440 ILE Chi-restraints excluded: chain Y residue 517 VAL Chi-restraints excluded: chain Y residue 524 VAL Chi-restraints excluded: chain Y residue 531 THR Chi-restraints excluded: chain Y residue 580 GLU Chi-restraints excluded: chain Y residue 618 HIS Chi-restraints excluded: chain Y residue 629 THR Chi-restraints excluded: chain Y residue 715 LEU Chi-restraints excluded: chain Y residue 720 VAL Chi-restraints excluded: chain Y residue 732 VAL Chi-restraints excluded: chain Y residue 735 ASP Chi-restraints excluded: chain Y residue 769 ASP Chi-restraints excluded: chain Y residue 806 THR Chi-restraints excluded: chain Y residue 872 LEU Chi-restraints excluded: chain Y residue 907 LEU Chi-restraints excluded: chain Y residue 921 CYS Chi-restraints excluded: chain Y residue 931 ILE Chi-restraints excluded: chain Y residue 966 TYR Chi-restraints excluded: chain Y residue 1001 VAL Chi-restraints excluded: chain Y residue 1018 VAL Chi-restraints excluded: chain Y residue 1040 ASP Chi-restraints excluded: chain Y residue 1047 LEU Chi-restraints excluded: chain Y residue 1084 VAL Chi-restraints excluded: chain Y residue 1095 CYS Chi-restraints excluded: chain Y residue 1100 ASN Chi-restraints excluded: chain Y residue 1157 SER Chi-restraints excluded: chain Y residue 1337 LEU Chi-restraints excluded: chain Y residue 1360 ILE Chi-restraints excluded: chain Z residue 19 PHE Chi-restraints excluded: chain Z residue 86 LEU Chi-restraints excluded: chain Z residue 116 VAL Chi-restraints excluded: chain Z residue 125 ILE Chi-restraints excluded: chain Z residue 161 LEU Chi-restraints excluded: chain Z residue 272 VAL Chi-restraints excluded: chain Z residue 344 LEU Chi-restraints excluded: chain Z residue 355 LEU Chi-restraints excluded: chain Z residue 358 ASP Chi-restraints excluded: chain Z residue 519 THR Chi-restraints excluded: chain Z residue 531 THR Chi-restraints excluded: chain Z residue 548 THR Chi-restraints excluded: chain Z residue 600 THR Chi-restraints excluded: chain Z residue 627 ILE Chi-restraints excluded: chain Z residue 670 LEU Chi-restraints excluded: chain Z residue 672 PHE Chi-restraints excluded: chain Z residue 704 SER Chi-restraints excluded: chain Z residue 720 VAL Chi-restraints excluded: chain Z residue 753 ASP Chi-restraints excluded: chain Z residue 774 THR Chi-restraints excluded: chain Z residue 802 LEU Chi-restraints excluded: chain Z residue 864 VAL Chi-restraints excluded: chain Z residue 879 LEU Chi-restraints excluded: chain Z residue 889 HIS Chi-restraints excluded: chain Z residue 911 ILE Chi-restraints excluded: chain Z residue 1001 VAL Chi-restraints excluded: chain Z residue 1005 VAL Chi-restraints excluded: chain Z residue 1019 SER Chi-restraints excluded: chain Z residue 1034 LEU Chi-restraints excluded: chain Z residue 1045 ASP Chi-restraints excluded: chain Z residue 1077 VAL Chi-restraints excluded: chain Z residue 1099 VAL Chi-restraints excluded: chain Z residue 1112 ASP Chi-restraints excluded: chain Z residue 1137 VAL Chi-restraints excluded: chain Z residue 1138 GLU Chi-restraints excluded: chain Z residue 1164 THR Chi-restraints excluded: chain Z residue 1181 MET Chi-restraints excluded: chain Z residue 1217 HIS Chi-restraints excluded: chain Z residue 1292 CYS Chi-restraints excluded: chain Z residue 1299 THR Chi-restraints excluded: chain Z residue 1320 GLU Chi-restraints excluded: chain Z residue 1326 SER Chi-restraints excluded: chain Z residue 1327 THR Chi-restraints excluded: chain Z residue 1368 PHE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1228 random chunks: chunk 732 optimal weight: 40.0000 chunk 472 optimal weight: 20.0000 chunk 706 optimal weight: 20.0000 chunk 356 optimal weight: 10.0000 chunk 232 optimal weight: 10.0000 chunk 229 optimal weight: 10.0000 chunk 752 optimal weight: 10.0000 chunk 806 optimal weight: 7.9990 chunk 585 optimal weight: 0.8980 chunk 110 optimal weight: 1.9990 chunk 930 optimal weight: 7.9990 overall best weight: 5.7790 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 148 GLN ** H2233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 14 HIS ** o 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 321 GLN M 333 ASN ** M 571 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 193 ASN ** 1 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 18 HIS ** a 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 541 HIS ** a1235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1364 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 618 HIS A1093 ASN ** A1191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1275 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 711 HIS B 919 ASN ** B1079 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 969 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 981 HIS C1000 ASN ** C1229 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 341 ASN ** D 526 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 649 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 781 GLN D 914 GLN ** D 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 945 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 969 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 326 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 455 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 708 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 914 GLN ** Y1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y1111 GLN Y1190 ASN ** Z 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 388 ASN ** Z 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 889 HIS ** Z 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1217 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7854 moved from start: 0.4213 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.087 100890 Z= 0.282 Angle : 0.641 15.310 137217 Z= 0.313 Chirality : 0.043 0.226 15838 Planarity : 0.004 0.088 17656 Dihedral : 4.776 75.893 13672 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 13.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.80 % Favored : 94.20 % Rotamer: Outliers : 5.21 % Allowed : 24.44 % Favored : 70.35 % 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: -1.23 (0.08), residues: 12284 helix: 0.23 (0.08), residues: 4687 sheet: -1.47 (0.12), residues: 1595 loop : -1.46 (0.08), residues: 6002 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.061 0.002 TRP 1 217 HIS 0.048 0.001 HIS a 497 PHE 0.056 0.002 PHE D 812 TYR 0.028 0.002 TYR C 651 ARG 0.014 0.000 ARG B 493 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3321 residues out of total 10859 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 566 poor density : 2755 time to evaluate : 8.582 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: x 3 LEU cc_start: 0.7168 (OUTLIER) cc_final: 0.6718 (tt) REVERT: x 5 PHE cc_start: 0.8478 (m-80) cc_final: 0.8048 (m-80) REVERT: x 23 LEU cc_start: 0.8188 (mt) cc_final: 0.7842 (mt) REVERT: x 142 GLU cc_start: 0.7719 (pt0) cc_final: 0.7445 (pt0) REVERT: x 182 LYS cc_start: 0.6667 (mppt) cc_final: 0.5974 (ttpt) REVERT: x 211 MET cc_start: 0.7838 (mtt) cc_final: 0.7526 (mtm) REVERT: x 230 GLU cc_start: 0.7440 (tm-30) cc_final: 0.6887 (tm-30) REVERT: h 17 SER cc_start: 0.9407 (OUTLIER) cc_final: 0.9011 (p) REVERT: h 68 MET cc_start: 0.8385 (mtp) cc_final: 0.8047 (mtp) REVERT: h 73 MET cc_start: 0.8434 (mtp) cc_final: 0.8171 (ttt) REVERT: h 84 HIS cc_start: 0.8223 (t-90) cc_final: 0.7759 (t-170) REVERT: h 115 PHE cc_start: 0.8275 (p90) cc_final: 0.8024 (p90) REVERT: h 119 LEU cc_start: 0.7602 (OUTLIER) cc_final: 0.7385 (tt) REVERT: h 123 ASN cc_start: 0.8080 (p0) cc_final: 0.7846 (p0) REVERT: h 137 ILE cc_start: 0.9415 (mm) cc_final: 0.8981 (mt) REVERT: h 155 LEU cc_start: 0.9020 (OUTLIER) cc_final: 0.8535 (mm) REVERT: h 166 LYS cc_start: 0.8618 (tttp) cc_final: 0.7967 (ptpp) REVERT: h 239 MET cc_start: 0.8339 (ttm) cc_final: 0.7840 (ppp) REVERT: h 243 ARG cc_start: 0.8560 (ttp80) cc_final: 0.7443 (ttp80) REVERT: h 258 HIS cc_start: 0.7838 (m170) cc_final: 0.7627 (m-70) REVERT: h 264 GLU cc_start: 0.8177 (mp0) cc_final: 0.7756 (mp0) REVERT: I 42 LYS cc_start: 0.8664 (mttt) cc_final: 0.8326 (ttmm) REVERT: I 45 GLN cc_start: 0.8639 (mp10) cc_final: 0.8247 (mp10) REVERT: I 80 GLN cc_start: 0.7291 (pt0) cc_final: 0.6754 (pp30) REVERT: I 103 GLU cc_start: 0.7527 (pm20) cc_final: 0.7196 (pm20) REVERT: I 137 ILE cc_start: 0.9052 (mm) cc_final: 0.8845 (mp) REVERT: I 179 ASP cc_start: 0.6383 (t0) cc_final: 0.6161 (t0) REVERT: I 222 LEU cc_start: 0.9345 (tp) cc_final: 0.8907 (tt) REVERT: I 225 GLU cc_start: 0.8361 (mm-30) cc_final: 0.7966 (mp0) REVERT: I 240 ARG cc_start: 0.8471 (ttm-80) cc_final: 0.8194 (ttm170) REVERT: I 267 ARG cc_start: 0.7882 (mtt180) cc_final: 0.7360 (mtm-85) REVERT: I 284 GLU cc_start: 0.7438 (tp30) cc_final: 0.7140 (tp30) REVERT: I 292 ASP cc_start: 0.7839 (OUTLIER) cc_final: 0.7498 (m-30) REVERT: P 2229 GLN cc_start: 0.8804 (mm110) cc_final: 0.8408 (mm-40) REVERT: P 2235 MET cc_start: 0.8636 (ppp) cc_final: 0.8266 (ppp) REVERT: n 1 MET cc_start: 0.7655 (tpt) cc_final: 0.6078 (tpt) REVERT: n 15 LYS cc_start: 0.8246 (mtmm) cc_final: 0.7911 (mmtp) REVERT: n 44 TYR cc_start: 0.8639 (m-80) cc_final: 0.8284 (m-80) REVERT: n 70 LEU cc_start: 0.8020 (OUTLIER) cc_final: 0.7817 (mp) REVERT: n 104 LYS cc_start: 0.8665 (mtpp) cc_final: 0.7762 (ttpp) REVERT: n 145 GLU cc_start: 0.7694 (mm-30) cc_final: 0.7474 (mm-30) REVERT: n 166 LYS cc_start: 0.7785 (mptt) cc_final: 0.7146 (ttpp) REVERT: n 196 ASP cc_start: 0.8283 (t0) cc_final: 0.7937 (t0) REVERT: n 216 MET cc_start: 0.8694 (OUTLIER) cc_final: 0.8222 (mmm) REVERT: n 221 LYS cc_start: 0.7866 (mtmt) cc_final: 0.7249 (mtmm) REVERT: n 224 LEU cc_start: 0.8673 (mm) cc_final: 0.8306 (tp) REVERT: n 257 GLN cc_start: 0.7643 (mm-40) cc_final: 0.7232 (mm-40) REVERT: n 274 MET cc_start: 0.8966 (mmp) cc_final: 0.8340 (mmm) REVERT: n 298 LYS cc_start: 0.9193 (mmmt) cc_final: 0.8865 (mmmm) REVERT: o 8 ILE cc_start: 0.8646 (mt) cc_final: 0.8443 (mm) REVERT: o 13 ASP cc_start: 0.8640 (m-30) cc_final: 0.8029 (t70) REVERT: o 84 HIS cc_start: 0.7787 (t70) cc_final: 0.6930 (t-170) REVERT: o 85 VAL cc_start: 0.8915 (t) cc_final: 0.8612 (m) REVERT: o 114 LEU cc_start: 0.9000 (mm) cc_final: 0.8580 (mm) REVERT: o 130 TRP cc_start: 0.7696 (t-100) cc_final: 0.7339 (t-100) REVERT: o 136 TRP cc_start: 0.8054 (m-10) cc_final: 0.7795 (m-10) REVERT: g 183 GLN cc_start: 0.8783 (mm-40) cc_final: 0.7676 (mm-40) REVERT: g 191 TYR cc_start: 0.8515 (m-10) cc_final: 0.8294 (m-10) REVERT: g 232 ASN cc_start: 0.8524 (t0) cc_final: 0.8139 (m-40) REVERT: g 258 ASP cc_start: 0.8169 (t70) cc_final: 0.7942 (t70) REVERT: g 288 GLU cc_start: 0.7695 (pp20) cc_final: 0.7294 (pp20) REVERT: m 29 GLU cc_start: 0.8493 (mp0) cc_final: 0.8204 (mp0) REVERT: m 54 GLU cc_start: 0.7839 (tm-30) cc_final: 0.7157 (tm-30) REVERT: m 161 GLU cc_start: 0.8326 (tp30) cc_final: 0.7644 (tp30) REVERT: m 169 LYS cc_start: 0.8838 (tppt) cc_final: 0.8548 (ttpt) REVERT: m 213 GLN cc_start: 0.8626 (mp10) cc_final: 0.8084 (mp10) REVERT: m 225 ARG cc_start: 0.8305 (ttp80) cc_final: 0.7953 (ttp80) REVERT: m 226 GLU cc_start: 0.8964 (mm-30) cc_final: 0.8570 (mm-30) REVERT: m 263 PHE cc_start: 0.8541 (p90) cc_final: 0.8048 (p90) REVERT: M 36 GLU cc_start: 0.8561 (mp0) cc_final: 0.8303 (mp0) REVERT: M 47 ASN cc_start: 0.8417 (m-40) cc_final: 0.8193 (m-40) REVERT: M 63 GLU cc_start: 0.8044 (pm20) cc_final: 0.7798 (pm20) REVERT: M 64 ASP cc_start: 0.8415 (OUTLIER) cc_final: 0.8087 (t0) REVERT: M 74 ASP cc_start: 0.7870 (p0) cc_final: 0.7581 (p0) REVERT: M 163 PHE cc_start: 0.8360 (OUTLIER) cc_final: 0.7822 (p90) REVERT: M 299 GLU cc_start: 0.6968 (mp0) cc_final: 0.6481 (mp0) REVERT: M 325 ARG cc_start: 0.8187 (ttp-170) cc_final: 0.7768 (ttm170) REVERT: M 417 TRP cc_start: 0.8163 (m100) cc_final: 0.7730 (m-10) REVERT: M 441 GLN cc_start: 0.8539 (tm-30) cc_final: 0.8050 (tm-30) REVERT: M 442 ARG cc_start: 0.8566 (ttp-170) cc_final: 0.8008 (mtm110) REVERT: M 474 TYR cc_start: 0.8110 (m-80) cc_final: 0.7841 (m-10) REVERT: M 486 ASP cc_start: 0.7812 (m-30) cc_final: 0.7475 (m-30) REVERT: M 490 GLU cc_start: 0.8691 (mm-30) cc_final: 0.8443 (mm-30) REVERT: M 513 ARG cc_start: 0.8224 (ttt-90) cc_final: 0.6948 (tpp80) REVERT: M 580 GLU cc_start: 0.6740 (pm20) cc_final: 0.6253 (pm20) REVERT: N 36 GLU cc_start: 0.8398 (mm-30) cc_final: 0.8053 (mm-30) REVERT: N 62 ARG cc_start: 0.9008 (ttm170) cc_final: 0.8130 (ttp80) REVERT: N 77 GLU cc_start: 0.5089 (OUTLIER) cc_final: 0.4674 (pm20) REVERT: O 22 ASN cc_start: 0.8528 (m110) cc_final: 0.7313 (m-40) REVERT: O 64 GLU cc_start: 0.7567 (tp30) cc_final: 0.7167 (tp30) REVERT: 1 1 MET cc_start: 0.6270 (OUTLIER) cc_final: 0.4910 (tmm) REVERT: 1 30 ASP cc_start: 0.7596 (t0) cc_final: 0.7221 (t70) REVERT: 1 39 LYS cc_start: 0.7862 (ttpp) cc_final: 0.7550 (ttmm) REVERT: 1 52 LEU cc_start: 0.8041 (mt) cc_final: 0.7806 (mm) REVERT: 1 63 TYR cc_start: 0.6397 (t80) cc_final: 0.6073 (t80) REVERT: 1 99 ARG cc_start: 0.8413 (tpt90) cc_final: 0.8116 (mmm-85) REVERT: 1 123 GLU cc_start: 0.8408 (mp0) cc_final: 0.7454 (mp0) REVERT: 1 160 LYS cc_start: 0.7504 (mttp) cc_final: 0.6864 (pttm) REVERT: 1 177 ASN cc_start: 0.7449 (t0) cc_final: 0.7157 (t0) REVERT: 1 182 LYS cc_start: 0.7991 (mmtt) cc_final: 0.7693 (mmmt) REVERT: 1 203 LEU cc_start: 0.8033 (tp) cc_final: 0.7738 (tt) REVERT: 1 229 GLN cc_start: 0.8293 (tp40) cc_final: 0.7813 (tp-100) REVERT: 1 230 GLU cc_start: 0.9153 (tm-30) cc_final: 0.8254 (tm-30) REVERT: 1 233 LYS cc_start: 0.8534 (tttp) cc_final: 0.8187 (ttpp) REVERT: 1 240 ARG cc_start: 0.7788 (tpt90) cc_final: 0.7129 (tpt90) REVERT: Q 50 MET cc_start: 0.7372 (ptp) cc_final: 0.7060 (ptp) REVERT: R 60 PHE cc_start: 0.8805 (m-80) cc_final: 0.8317 (m-80) REVERT: S 60 PHE cc_start: 0.8587 (m-80) cc_final: 0.7962 (m-80) REVERT: S 61 LYS cc_start: 0.8427 (mttt) cc_final: 0.8043 (mtmt) REVERT: S 72 ARG cc_start: 0.8306 (mpt180) cc_final: 0.7146 (mmm-85) REVERT: T 67 MET cc_start: 0.8536 (mmm) cc_final: 0.7816 (mmm) REVERT: i 37 HIS cc_start: 0.7356 (t70) cc_final: 0.7063 (t70) REVERT: i 43 MET cc_start: 0.7136 (mmt) cc_final: 0.6808 (tpp) REVERT: i 56 ASP cc_start: 0.8558 (t0) cc_final: 0.7999 (t0) REVERT: i 62 LEU cc_start: 0.8336 (OUTLIER) cc_final: 0.8067 (tt) REVERT: i 67 MET cc_start: 0.8854 (OUTLIER) cc_final: 0.8611 (mmp) REVERT: j 63 ASP cc_start: 0.8832 (t70) cc_final: 0.8556 (t70) REVERT: a 63 TRP cc_start: 0.8986 (m100) cc_final: 0.8763 (m100) REVERT: a 121 GLU cc_start: 0.8276 (mm-30) cc_final: 0.7789 (mm-30) REVERT: a 155 GLU cc_start: 0.5107 (mm-30) cc_final: 0.4851 (tp30) REVERT: a 223 MET cc_start: 0.8531 (tmm) cc_final: 0.7783 (tmm) REVERT: a 280 MET cc_start: 0.8508 (mmp) cc_final: 0.8045 (mmp) REVERT: a 295 THR cc_start: 0.8428 (OUTLIER) cc_final: 0.8024 (t) REVERT: a 373 ARG cc_start: 0.8026 (ttp80) cc_final: 0.7586 (tpp80) REVERT: a 382 LYS cc_start: 0.8775 (mtpt) cc_final: 0.8145 (mtpp) REVERT: a 390 ASP cc_start: 0.8256 (p0) cc_final: 0.7860 (p0) REVERT: a 417 ASN cc_start: 0.7925 (OUTLIER) cc_final: 0.7386 (p0) REVERT: a 421 ARG cc_start: 0.5542 (ptt90) cc_final: 0.3312 (mmm160) REVERT: a 456 GLU cc_start: 0.7794 (tp30) cc_final: 0.7317 (tp30) REVERT: a 480 GLU cc_start: 0.7354 (mp0) cc_final: 0.6622 (mp0) REVERT: a 580 GLU cc_start: 0.8779 (tm-30) cc_final: 0.8455 (tm-30) REVERT: a 583 ARG cc_start: 0.7695 (ttm-80) cc_final: 0.5673 (ptt90) REVERT: a 592 GLU cc_start: 0.7980 (pm20) cc_final: 0.7568 (pm20) REVERT: a 594 LEU cc_start: 0.8091 (OUTLIER) cc_final: 0.7868 (mm) REVERT: a 620 ASN cc_start: 0.8357 (m-40) cc_final: 0.7940 (m-40) REVERT: a 622 ASP cc_start: 0.9050 (p0) cc_final: 0.8768 (p0) REVERT: a 651 TYR cc_start: 0.8478 (t80) cc_final: 0.8222 (t80) REVERT: a 697 GLN cc_start: 0.8116 (pt0) cc_final: 0.7412 (mp10) REVERT: a 727 MET cc_start: 0.8377 (ttm) cc_final: 0.8019 (ttp) REVERT: a 777 GLU cc_start: 0.7631 (tp30) cc_final: 0.7171 (tp30) REVERT: a 851 GLN cc_start: 0.8805 (tp-100) cc_final: 0.8593 (tp-100) REVERT: a 867 ASP cc_start: 0.8026 (t70) cc_final: 0.7247 (t0) REVERT: a 962 GLU cc_start: 0.8753 (tp30) cc_final: 0.8280 (tp30) REVERT: a 1025 LYS cc_start: 0.8975 (mttt) cc_final: 0.8561 (mttm) REVERT: a 1068 GLU cc_start: 0.7838 (tp30) cc_final: 0.7580 (tp30) REVERT: a 1126 GLU cc_start: 0.8437 (tp30) cc_final: 0.8204 (tp30) REVERT: a 1137 VAL cc_start: 0.8274 (p) cc_final: 0.8069 (m) REVERT: a 1156 MET cc_start: 0.8915 (ttt) cc_final: 0.8657 (mtp) REVERT: a 1193 ARG cc_start: 0.8407 (ttt-90) cc_final: 0.7348 (ttt-90) REVERT: a 1225 PHE cc_start: 0.7958 (m-80) cc_final: 0.7594 (m-80) REVERT: a 1287 LEU cc_start: 0.8727 (mt) cc_final: 0.8125 (tt) REVERT: a 1348 GLU cc_start: 0.8023 (mt-10) cc_final: 0.7704 (mt-10) REVERT: A 51 GLU cc_start: 0.2301 (pm20) cc_final: 0.1803 (pm20) REVERT: A 85 LYS cc_start: 0.3909 (tptt) cc_final: 0.3204 (tptm) REVERT: A 91 MET cc_start: 0.7608 (ttm) cc_final: 0.7027 (tpt) REVERT: A 96 GLN cc_start: 0.8334 (mm-40) cc_final: 0.7833 (mm-40) REVERT: A 166 ASN cc_start: 0.8281 (m-40) cc_final: 0.7202 (t0) REVERT: A 251 THR cc_start: 0.9045 (m) cc_final: 0.8523 (p) REVERT: A 281 GLN cc_start: 0.8331 (mt0) cc_final: 0.8104 (mp10) REVERT: A 382 LYS cc_start: 0.8593 (ttpp) cc_final: 0.8128 (tppt) REVERT: A 387 ARG cc_start: 0.8322 (mmm160) cc_final: 0.7406 (ttm-80) REVERT: A 395 PHE cc_start: 0.9018 (p90) cc_final: 0.8776 (p90) REVERT: A 438 GLN cc_start: 0.8579 (mm-40) cc_final: 0.7957 (mp10) REVERT: A 439 LYS cc_start: 0.9300 (ttpt) cc_final: 0.8991 (ttpt) REVERT: A 585 ARG cc_start: 0.8714 (mmt180) cc_final: 0.7336 (mtm180) REVERT: A 622 ASP cc_start: 0.8354 (m-30) cc_final: 0.8133 (m-30) REVERT: A 671 LEU cc_start: 0.8468 (OUTLIER) cc_final: 0.8151 (tt) REVERT: A 878 GLU cc_start: 0.8606 (tp30) cc_final: 0.7932 (tp30) REVERT: A 879 LEU cc_start: 0.8827 (tp) cc_final: 0.8606 (tp) REVERT: A 909 ASP cc_start: 0.8369 (p0) cc_final: 0.7956 (p0) REVERT: A 982 GLU cc_start: 0.7602 (mt-10) cc_final: 0.7246 (tt0) REVERT: A 1015 ILE cc_start: 0.8103 (mm) cc_final: 0.7824 (tp) REVERT: A 1054 CYS cc_start: 0.8534 (p) cc_final: 0.8127 (t) REVERT: A 1115 ARG cc_start: 0.7945 (mtp180) cc_final: 0.7707 (mtp85) REVERT: A 1199 MET cc_start: 0.7790 (tpp) cc_final: 0.7238 (tpp) REVERT: A 1235 GLN cc_start: 0.8813 (mp10) cc_final: 0.7407 (mp10) REVERT: A 1276 LYS cc_start: 0.8470 (ptpt) cc_final: 0.8087 (pttp) REVERT: A 1279 PHE cc_start: 0.7669 (m-80) cc_final: 0.7248 (m-80) REVERT: A 1355 VAL cc_start: 0.9182 (t) cc_final: 0.8668 (p) REVERT: B 60 ARG cc_start: 0.7813 (tpp-160) cc_final: 0.7010 (mtp85) REVERT: B 83 LEU cc_start: 0.7524 (OUTLIER) cc_final: 0.6962 (pp) REVERT: B 91 MET cc_start: 0.7823 (mtt) cc_final: 0.7569 (mtt) REVERT: B 157 MET cc_start: 0.7736 (ttm) cc_final: 0.7402 (tpt) REVERT: B 214 ASN cc_start: 0.8715 (m110) cc_final: 0.8256 (m110) REVERT: B 245 ARG cc_start: 0.8678 (ttm170) cc_final: 0.8296 (tpp80) REVERT: B 248 GLU cc_start: 0.8325 (mm-30) cc_final: 0.8040 (mm-30) REVERT: B 252 ASP cc_start: 0.8262 (OUTLIER) cc_final: 0.7899 (p0) REVERT: B 383 ASP cc_start: 0.7539 (t0) cc_final: 0.5873 (m-30) REVERT: B 386 GLU cc_start: 0.7676 (OUTLIER) cc_final: 0.7224 (mp0) REVERT: B 405 ARG cc_start: 0.8572 (mtt180) cc_final: 0.7542 (mmt180) REVERT: B 441 ASP cc_start: 0.8207 (t0) cc_final: 0.7882 (t0) REVERT: B 467 ARG cc_start: 0.8945 (tpp-160) cc_final: 0.8178 (ttt-90) REVERT: B 482 ARG cc_start: 0.8822 (tpp-160) cc_final: 0.8523 (tpp80) REVERT: B 503 ARG cc_start: 0.8245 (ttp80) cc_final: 0.7791 (ttp80) REVERT: B 511 GLU cc_start: 0.9085 (mm-30) cc_final: 0.8034 (tm-30) REVERT: B 512 MET cc_start: 0.8064 (ttm) cc_final: 0.7562 (mtt) REVERT: B 520 ASP cc_start: 0.8659 (t70) cc_final: 0.8408 (m-30) REVERT: B 537 PHE cc_start: 0.7738 (m-80) cc_final: 0.7501 (m-80) REVERT: B 760 MET cc_start: 0.8351 (ttp) cc_final: 0.8020 (ttp) REVERT: B 764 GLU cc_start: 0.8283 (tp30) cc_final: 0.7572 (tp30) REVERT: B 769 ASP cc_start: 0.7772 (p0) cc_final: 0.7542 (p0) REVERT: B 777 GLU cc_start: 0.7876 (mp0) cc_final: 0.7658 (mp0) REVERT: B 814 ARG cc_start: 0.8349 (mmm160) cc_final: 0.7638 (mtp85) REVERT: B 844 ASP cc_start: 0.7218 (OUTLIER) cc_final: 0.6450 (t70) REVERT: B 856 MET cc_start: 0.8508 (ttm) cc_final: 0.8295 (ttm) REVERT: B 884 GLN cc_start: 0.8576 (pt0) cc_final: 0.7622 (pm20) REVERT: B 909 ASP cc_start: 0.8686 (p0) cc_final: 0.8155 (p0) REVERT: B 1043 GLU cc_start: 0.8227 (mt-10) cc_final: 0.7755 (mt-10) REVERT: B 1063 ILE cc_start: 0.8575 (OUTLIER) cc_final: 0.8329 (tt) REVERT: B 1066 LYS cc_start: 0.9118 (ttpt) cc_final: 0.7953 (tttp) REVERT: B 1080 ASN cc_start: 0.8214 (t0) cc_final: 0.7886 (t0) REVERT: B 1105 ASP cc_start: 0.8789 (t0) cc_final: 0.8545 (t0) REVERT: B 1109 ARG cc_start: 0.8301 (mtp85) cc_final: 0.7770 (mtp85) REVERT: B 1146 GLU cc_start: 0.8828 (pm20) cc_final: 0.8265 (pm20) REVERT: B 1150 MET cc_start: 0.9250 (tmm) cc_final: 0.8891 (ppp) REVERT: B 1216 ASP cc_start: 0.8189 (t0) cc_final: 0.7969 (t70) REVERT: B 1250 GLU cc_start: 0.8608 (mm-30) cc_final: 0.8187 (mm-30) REVERT: B 1319 GLN cc_start: 0.8901 (mm-40) cc_final: 0.8363 (mm110) REVERT: B 1324 ILE cc_start: 0.9349 (tp) cc_final: 0.8915 (tt) REVERT: C 60 ARG cc_start: 0.8712 (ptp-170) cc_final: 0.8036 (mpt180) REVERT: C 62 GLU cc_start: 0.8503 (tp30) cc_final: 0.8229 (tp30) REVERT: C 71 LEU cc_start: 0.9001 (tp) cc_final: 0.8583 (tp) REVERT: C 157 MET cc_start: 0.7516 (ttm) cc_final: 0.7011 (ttp) REVERT: C 169 ASP cc_start: 0.9084 (t0) cc_final: 0.8827 (t70) REVERT: C 171 MET cc_start: 0.8645 (mmm) cc_final: 0.8429 (mmm) REVERT: C 198 GLU cc_start: 0.7894 (mt-10) cc_final: 0.7410 (mt-10) REVERT: C 211 GLN cc_start: 0.8202 (mp10) cc_final: 0.7847 (mp10) REVERT: C 217 GLN cc_start: 0.8398 (tm-30) cc_final: 0.8168 (tm-30) REVERT: C 294 GLU cc_start: 0.8351 (mt-10) cc_final: 0.7612 (tt0) REVERT: C 324 ASP cc_start: 0.7598 (t0) cc_final: 0.6640 (t0) REVERT: C 361 ARG cc_start: 0.8209 (mmm-85) cc_final: 0.7789 (mpt-90) REVERT: C 413 LYS cc_start: 0.8727 (mmtt) cc_final: 0.8054 (mtpp) REVERT: C 484 GLN cc_start: 0.7919 (tt0) cc_final: 0.7629 (mm110) REVERT: C 528 THR cc_start: 0.9144 (p) cc_final: 0.8863 (t) REVERT: C 548 THR cc_start: 0.9067 (t) cc_final: 0.8800 (p) REVERT: C 582 MET cc_start: 0.8693 (mmt) cc_final: 0.8475 (mmt) REVERT: C 675 ARG cc_start: 0.8369 (mmm-85) cc_final: 0.8011 (mmm-85) REVERT: C 748 HIS cc_start: 0.6908 (m-70) cc_final: 0.6406 (m-70) REVERT: C 760 MET cc_start: 0.8300 (mmm) cc_final: 0.7585 (mmm) REVERT: C 774 THR cc_start: 0.7783 (p) cc_final: 0.7582 (t) REVERT: C 777 GLU cc_start: 0.7663 (OUTLIER) cc_final: 0.6965 (pm20) REVERT: C 795 ASN cc_start: 0.8067 (t0) cc_final: 0.7439 (t0) REVERT: C 813 TYR cc_start: 0.7726 (t80) cc_final: 0.7438 (t80) REVERT: C 849 GLN cc_start: 0.9059 (pt0) cc_final: 0.8839 (pt0) REVERT: C 952 LEU cc_start: 0.9288 (tp) cc_final: 0.8865 (tp) REVERT: C 957 LYS cc_start: 0.8505 (ttpp) cc_final: 0.8182 (ttpp) REVERT: C 1008 LEU cc_start: 0.8702 (OUTLIER) cc_final: 0.8403 (mt) REVERT: C 1016 SER cc_start: 0.8397 (OUTLIER) cc_final: 0.7828 (p) REVERT: C 1048 LEU cc_start: 0.8458 (OUTLIER) cc_final: 0.8153 (tt) REVERT: C 1067 GLU cc_start: 0.8308 (tp30) cc_final: 0.7315 (tt0) REVERT: C 1106 MET cc_start: 0.8923 (mmm) cc_final: 0.8653 (mmm) REVERT: C 1212 LYS cc_start: 0.8349 (ttmm) cc_final: 0.8076 (ttmt) REVERT: C 1250 GLU cc_start: 0.8749 (mt-10) cc_final: 0.8030 (mt-10) REVERT: C 1262 CYS cc_start: 0.9148 (m) cc_final: 0.8934 (m) REVERT: C 1268 THR cc_start: 0.8891 (p) cc_final: 0.8574 (p) REVERT: C 1283 ASP cc_start: 0.8012 (p0) cc_final: 0.7796 (p0) REVERT: C 1296 ASP cc_start: 0.8376 (t0) cc_final: 0.7832 (m-30) REVERT: C 1312 GLU cc_start: 0.7348 (mp0) cc_final: 0.6528 (mp0) REVERT: C 1330 LEU cc_start: 0.8479 (mt) cc_final: 0.8036 (mp) REVERT: C 1334 GLU cc_start: 0.7541 (tm-30) cc_final: 0.7303 (tm-30) REVERT: D 78 ILE cc_start: 0.7495 (mt) cc_final: 0.7278 (mp) REVERT: D 91 MET cc_start: 0.9079 (mtp) cc_final: 0.8822 (mtp) REVERT: D 157 MET cc_start: 0.8593 (mmm) cc_final: 0.8095 (tpp) REVERT: D 408 THR cc_start: 0.9191 (m) cc_final: 0.8989 (m) REVERT: D 438 GLN cc_start: 0.7620 (tt0) cc_final: 0.7066 (tt0) REVERT: D 456 GLU cc_start: 0.7946 (tp30) cc_final: 0.7473 (tp30) REVERT: D 462 GLN cc_start: 0.7021 (tm-30) cc_final: 0.6366 (tm-30) REVERT: D 577 GLU cc_start: 0.8363 (tp30) cc_final: 0.7825 (tp30) REVERT: D 580 GLU cc_start: 0.8752 (tm-30) cc_final: 0.7880 (tm-30) REVERT: D 583 ARG cc_start: 0.7929 (mmm160) cc_final: 0.6876 (ptp-170) REVERT: D 605 ASN cc_start: 0.8721 (OUTLIER) cc_final: 0.8331 (m-40) REVERT: D 640 HIS cc_start: 0.7715 (m90) cc_final: 0.7433 (m90) REVERT: D 643 GLN cc_start: 0.8660 (tt0) cc_final: 0.8297 (mt0) REVERT: D 735 ASP cc_start: 0.8338 (t0) cc_final: 0.8125 (t0) REVERT: D 753 ASP cc_start: 0.8317 (t0) cc_final: 0.7804 (t0) REVERT: D 757 LEU cc_start: 0.8479 (mm) cc_final: 0.8172 (mm) REVERT: D 760 MET cc_start: 0.7313 (OUTLIER) cc_final: 0.7020 (mmt) REVERT: D 777 GLU cc_start: 0.8293 (tm-30) cc_final: 0.7603 (tm-30) REVERT: D 954 ASP cc_start: 0.7729 (t0) cc_final: 0.7347 (t0) REVERT: D 1006 MET cc_start: 0.7589 (tpp) cc_final: 0.7363 (mmm) REVERT: D 1011 MET cc_start: 0.8890 (mtp) cc_final: 0.8337 (mtm) REVERT: D 1020 LEU cc_start: 0.8107 (OUTLIER) cc_final: 0.7622 (mm) REVERT: D 1069 ARG cc_start: 0.4045 (mmm160) cc_final: 0.3144 (mtp-110) REVERT: D 1075 TYR cc_start: 0.7865 (m-80) cc_final: 0.6964 (m-80) REVERT: D 1088 LEU cc_start: 0.8218 (mt) cc_final: 0.7726 (mt) REVERT: D 1101 ARG cc_start: 0.7943 (mtm110) cc_final: 0.6831 (ttt180) REVERT: D 1102 VAL cc_start: 0.9352 (t) cc_final: 0.9129 (m) REVERT: D 1126 GLU cc_start: 0.8890 (mm-30) cc_final: 0.8181 (mm-30) REVERT: D 1129 ARG cc_start: 0.8327 (mtp85) cc_final: 0.8028 (mtp-110) REVERT: D 1138 GLU cc_start: 0.8317 (pt0) cc_final: 0.7979 (pt0) REVERT: D 1150 MET cc_start: 0.7198 (tpp) cc_final: 0.6677 (tpp) REVERT: D 1153 PHE cc_start: 0.6906 (t80) cc_final: 0.6469 (t80) REVERT: D 1205 TYR cc_start: 0.9005 (m-80) cc_final: 0.8719 (m-10) REVERT: D 1232 TRP cc_start: 0.9265 (m-10) cc_final: 0.8934 (m-10) REVERT: D 1280 LYS cc_start: 0.8163 (mtpp) cc_final: 0.7352 (mptt) REVERT: D 1334 GLU cc_start: 0.8060 (mm-30) cc_final: 0.6961 (mt-10) REVERT: D 1362 LEU cc_start: 0.9053 (OUTLIER) cc_final: 0.8704 (mm) REVERT: Y 33 GLU cc_start: 0.4684 (OUTLIER) cc_final: 0.3656 (tt0) REVERT: Y 122 LYS cc_start: 0.7528 (OUTLIER) cc_final: 0.6799 (mtpt) REVERT: Y 157 MET cc_start: 0.7684 (ttm) cc_final: 0.7248 (tmm) REVERT: Y 171 MET cc_start: 0.8762 (mmm) cc_final: 0.8522 (mmm) REVERT: Y 181 GLN cc_start: 0.8867 (tp40) cc_final: 0.8240 (tt0) REVERT: Y 415 LYS cc_start: 0.9048 (ttpp) cc_final: 0.8512 (ttpp) REVERT: Y 418 ASP cc_start: 0.8747 (t0) cc_final: 0.8265 (t0) REVERT: Y 439 LYS cc_start: 0.9495 (ttmt) cc_final: 0.9074 (ttpp) REVERT: Y 475 MET cc_start: 0.5887 (tpp) cc_final: 0.5531 (tpp) REVERT: Y 504 GLU cc_start: 0.8381 (tp30) cc_final: 0.7393 (tp30) REVERT: Y 520 ASP cc_start: 0.9123 (t0) cc_final: 0.8797 (t0) REVERT: Y 538 ASP cc_start: 0.7017 (t0) cc_final: 0.6548 (t0) REVERT: Y 543 GLN cc_start: 0.7948 (tm-30) cc_final: 0.7563 (tp-100) REVERT: Y 563 ASP cc_start: 0.8102 (t0) cc_final: 0.7787 (t0) REVERT: Y 577 GLU cc_start: 0.9048 (tp30) cc_final: 0.8377 (tp30) REVERT: Y 580 GLU cc_start: 0.8701 (OUTLIER) cc_final: 0.8134 (tm-30) REVERT: Y 614 ASP cc_start: 0.8887 (t0) cc_final: 0.8461 (t0) REVERT: Y 637 ASN cc_start: 0.8166 (t0) cc_final: 0.7425 (t0) REVERT: Y 644 LEU cc_start: 0.8753 (pp) cc_final: 0.8426 (pp) REVERT: Y 646 VAL cc_start: 0.9328 (m) cc_final: 0.8895 (p) REVERT: Y 694 ASN cc_start: 0.9329 (p0) cc_final: 0.8672 (p0) REVERT: Y 725 ARG cc_start: 0.7206 (ttp80) cc_final: 0.6841 (ttp80) REVERT: Y 769 ASP cc_start: 0.8517 (OUTLIER) cc_final: 0.6702 (p0) REVERT: Y 803 ASN cc_start: 0.7692 (p0) cc_final: 0.6747 (p0) REVERT: Y 820 MET cc_start: 0.4466 (mpp) cc_final: 0.4171 (mpp) REVERT: Y 862 GLU cc_start: 0.7228 (tt0) cc_final: 0.6843 (tt0) REVERT: Y 874 GLN cc_start: 0.6812 (tt0) cc_final: 0.6528 (tt0) REVERT: Y 932 GLU cc_start: 0.7267 (tm-30) cc_final: 0.7015 (tm-30) REVERT: Y 945 ASN cc_start: 0.6886 (p0) cc_final: 0.6649 (p0) REVERT: Y 962 GLU cc_start: 0.8706 (tp30) cc_final: 0.8205 (tp30) REVERT: Y 965 HIS cc_start: 0.3448 (m-70) cc_final: 0.1896 (p90) REVERT: Y 966 TYR cc_start: 0.7345 (OUTLIER) cc_final: 0.5915 (m-10) REVERT: Y 974 PRO cc_start: 0.9172 (Cg_exo) cc_final: 0.8939 (Cg_endo) REVERT: Y 1006 MET cc_start: 0.8991 (mmm) cc_final: 0.8588 (mmm) REVERT: Y 1025 LYS cc_start: 0.8876 (mttt) cc_final: 0.8486 (mmmm) REVERT: Y 1067 GLU cc_start: 0.5644 (mt-10) cc_final: 0.5169 (pt0) REVERT: Y 1106 MET cc_start: 0.8517 (mtm) cc_final: 0.8142 (mtm) REVERT: Y 1159 ARG cc_start: 0.7996 (mmm-85) cc_final: 0.7627 (mmp80) REVERT: Y 1181 MET cc_start: 0.8129 (ppp) cc_final: 0.7136 (ppp) REVERT: Y 1190 ASN cc_start: 0.8759 (OUTLIER) cc_final: 0.8047 (t0) REVERT: Y 1241 ASP cc_start: 0.8235 (t0) cc_final: 0.7790 (t0) REVERT: Y 1333 MET cc_start: 0.8760 (tpp) cc_final: 0.8524 (tpp) REVERT: Y 1366 MET cc_start: 0.7789 (mtt) cc_final: 0.7458 (mtt) REVERT: Z 29 GLU cc_start: 0.7848 (mm-30) cc_final: 0.7597 (tp30) REVERT: Z 30 GLU cc_start: 0.8735 (tt0) cc_final: 0.8334 (mm-30) REVERT: Z 31 MET cc_start: 0.8986 (ttt) cc_final: 0.8747 (ttt) REVERT: Z 122 LYS cc_start: 0.8545 (mppt) cc_final: 0.8104 (mmtm) REVERT: Z 257 ASN cc_start: 0.7553 (t0) cc_final: 0.7179 (p0) REVERT: Z 275 SER cc_start: 0.9524 (t) cc_final: 0.9161 (p) REVERT: Z 280 MET cc_start: 0.9064 (mmt) cc_final: 0.8738 (mmt) REVERT: Z 284 MET cc_start: 0.8184 (mtp) cc_final: 0.7957 (mtp) REVERT: Z 293 LYS cc_start: 0.8909 (mtpt) cc_final: 0.8425 (ttpt) REVERT: Z 294 GLU cc_start: 0.8133 (tt0) cc_final: 0.7264 (tp30) REVERT: Z 342 ASP cc_start: 0.7297 (t0) cc_final: 0.6585 (p0) REVERT: Z 355 LEU cc_start: 0.7991 (OUTLIER) cc_final: 0.7761 (pp) REVERT: Z 447 LYS cc_start: 0.9120 (mmmt) cc_final: 0.8668 (mtpp) REVERT: Z 511 GLU cc_start: 0.8878 (tt0) cc_final: 0.8463 (tt0) REVERT: Z 592 GLU cc_start: 0.8055 (pm20) cc_final: 0.7566 (tp30) REVERT: Z 620 ASN cc_start: 0.8375 (t0) cc_final: 0.7474 (t0) REVERT: Z 627 ILE cc_start: 0.8266 (OUTLIER) cc_final: 0.7848 (mt) REVERT: Z 637 ASN cc_start: 0.8846 (t0) cc_final: 0.8595 (t0) REVERT: Z 682 ARG cc_start: 0.8201 (tpp80) cc_final: 0.7852 (ttm-80) REVERT: Z 777 GLU cc_start: 0.8549 (tt0) cc_final: 0.7862 (pt0) REVERT: Z 786 LEU cc_start: 0.8378 (mt) cc_final: 0.8094 (mt) REVERT: Z 792 MET cc_start: 0.9394 (mmm) cc_final: 0.9121 (mmp) REVERT: Z 820 MET cc_start: 0.7702 (ttt) cc_final: 0.7475 (ttt) REVERT: Z 859 GLU cc_start: 0.7733 (mp0) cc_final: 0.7143 (mp0) REVERT: Z 885 PHE cc_start: 0.8588 (m-80) cc_final: 0.8152 (m-80) REVERT: Z 895 VAL cc_start: 0.8550 (t) cc_final: 0.8291 (t) REVERT: Z 958 ARG cc_start: 0.8607 (mtm110) cc_final: 0.8296 (mtm110) REVERT: Z 1043 GLU cc_start: 0.7378 (tm-30) cc_final: 0.7158 (tm-30) REVERT: Z 1047 LEU cc_start: 0.8689 (pp) cc_final: 0.8365 (pp) REVERT: Z 1112 ASP cc_start: 0.9009 (OUTLIER) cc_final: 0.7663 (p0) REVERT: Z 1158 GLU cc_start: 0.8044 (tp30) cc_final: 0.6982 (tp30) REVERT: Z 1200 LEU cc_start: 0.8611 (mt) cc_final: 0.8277 (mp) REVERT: Z 1206 ASP cc_start: 0.8685 (t0) cc_final: 0.7930 (t0) REVERT: Z 1299 THR cc_start: 0.9197 (OUTLIER) cc_final: 0.8909 (p) REVERT: Z 1312 GLU cc_start: 0.7643 (mp0) cc_final: 0.6975 (mp0) REVERT: Z 1334 GLU cc_start: 0.8514 (mm-30) cc_final: 0.8212 (mm-30) REVERT: Z 1338 LYS cc_start: 0.8526 (mtpt) cc_final: 0.8308 (mtpp) REVERT: Z 1368 PHE cc_start: 0.7578 (OUTLIER) cc_final: 0.6886 (m-10) outliers start: 566 outliers final: 465 residues processed: 3066 average time/residue: 0.8805 time to fit residues: 4671.5490 Evaluate side-chains 3182 residues out of total 10859 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 506 poor density : 2676 time to evaluate : 8.357 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain x residue 3 LEU Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 29 VAL Chi-restraints excluded: chain x residue 52 LEU Chi-restraints excluded: chain x residue 73 LEU Chi-restraints excluded: chain x residue 76 VAL Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 126 GLU Chi-restraints excluded: chain x residue 144 LEU Chi-restraints excluded: chain x residue 157 VAL Chi-restraints excluded: chain x residue 167 ILE Chi-restraints excluded: chain x residue 174 VAL Chi-restraints excluded: chain x residue 181 VAL Chi-restraints excluded: chain x residue 198 ASN Chi-restraints excluded: chain x residue 203 LEU Chi-restraints excluded: chain x residue 210 ILE Chi-restraints excluded: chain x residue 246 ASP Chi-restraints excluded: chain x residue 254 LEU Chi-restraints excluded: chain h residue 17 SER Chi-restraints excluded: chain h residue 34 ILE Chi-restraints excluded: chain h residue 46 LEU Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain h residue 76 VAL Chi-restraints excluded: chain h residue 95 LEU Chi-restraints excluded: chain h residue 119 LEU Chi-restraints excluded: chain h residue 153 MET Chi-restraints excluded: chain h residue 155 LEU Chi-restraints excluded: chain h residue 158 LEU Chi-restraints excluded: chain h residue 161 SER Chi-restraints excluded: chain h residue 212 SER Chi-restraints excluded: chain h residue 231 LEU Chi-restraints excluded: chain h residue 247 VAL Chi-restraints excluded: chain h residue 252 THR Chi-restraints excluded: chain h residue 289 THR Chi-restraints excluded: chain h residue 299 SER Chi-restraints excluded: chain I residue 14 HIS Chi-restraints excluded: chain I residue 54 HIS Chi-restraints excluded: chain I residue 163 GLU Chi-restraints excluded: chain I residue 175 ILE Chi-restraints excluded: chain I residue 207 VAL Chi-restraints excluded: chain I residue 236 GLU Chi-restraints excluded: chain I residue 237 LEU Chi-restraints excluded: chain I residue 241 LEU Chi-restraints excluded: chain I residue 260 SER Chi-restraints excluded: chain I residue 286 VAL Chi-restraints excluded: chain I residue 292 ASP Chi-restraints excluded: chain H residue 2228 VAL Chi-restraints excluded: chain n residue 32 VAL Chi-restraints excluded: chain n residue 70 LEU Chi-restraints excluded: chain n residue 85 VAL Chi-restraints excluded: chain n residue 87 THR Chi-restraints excluded: chain n residue 109 CYS Chi-restraints excluded: chain n residue 134 LEU Chi-restraints excluded: chain n residue 138 VAL Chi-restraints excluded: chain n residue 176 THR Chi-restraints excluded: chain n residue 216 MET Chi-restraints excluded: chain n residue 275 LEU Chi-restraints excluded: chain n residue 290 VAL Chi-restraints excluded: chain o residue 38 LEU Chi-restraints excluded: chain o residue 95 LEU Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain o residue 134 LEU Chi-restraints excluded: chain o residue 161 SER Chi-restraints excluded: chain o residue 175 ILE Chi-restraints excluded: chain o residue 226 ASP Chi-restraints excluded: chain o residue 259 VAL Chi-restraints excluded: chain o residue 262 ASP Chi-restraints excluded: chain o residue 280 ASP Chi-restraints excluded: chain o residue 289 THR Chi-restraints excluded: chain o residue 296 ASP Chi-restraints excluded: chain g residue 190 VAL Chi-restraints excluded: chain g residue 204 VAL Chi-restraints excluded: chain g residue 209 ILE Chi-restraints excluded: chain g residue 235 ILE Chi-restraints excluded: chain g residue 247 VAL Chi-restraints excluded: chain g residue 251 LEU Chi-restraints excluded: chain m residue 35 VAL Chi-restraints excluded: chain m residue 38 LEU Chi-restraints excluded: chain m residue 101 LEU Chi-restraints excluded: chain m residue 102 LEU Chi-restraints excluded: chain m residue 166 MET Chi-restraints excluded: chain m residue 170 ASP Chi-restraints excluded: chain m residue 178 THR Chi-restraints excluded: chain m residue 190 VAL Chi-restraints excluded: chain m residue 247 VAL Chi-restraints excluded: chain m residue 281 VAL Chi-restraints excluded: chain M residue 2 GLU Chi-restraints excluded: chain M residue 18 ASP Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain M residue 32 LEU Chi-restraints excluded: chain M residue 64 ASP Chi-restraints excluded: chain M residue 122 VAL Chi-restraints excluded: chain M residue 123 ARG Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain M residue 146 THR Chi-restraints excluded: chain M residue 163 PHE Chi-restraints excluded: chain M residue 361 ILE Chi-restraints excluded: chain M residue 364 GLU Chi-restraints excluded: chain M residue 371 VAL Chi-restraints excluded: chain M residue 482 ARG Chi-restraints excluded: chain M residue 504 VAL Chi-restraints excluded: chain M residue 520 VAL Chi-restraints excluded: chain M residue 535 LEU Chi-restraints excluded: chain M residue 545 VAL Chi-restraints excluded: chain N residue 12 VAL Chi-restraints excluded: chain N residue 35 LEU Chi-restraints excluded: chain N residue 68 LEU Chi-restraints excluded: chain N residue 72 VAL Chi-restraints excluded: chain N residue 77 GLU Chi-restraints excluded: chain O residue 12 VAL Chi-restraints excluded: chain O residue 24 LEU Chi-restraints excluded: chain O residue 35 LEU Chi-restraints excluded: chain O residue 68 LEU Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 20 LEU Chi-restraints excluded: chain 1 residue 37 ILE Chi-restraints excluded: chain 1 residue 50 THR Chi-restraints excluded: chain 1 residue 145 VAL Chi-restraints excluded: chain 1 residue 157 VAL Chi-restraints excluded: chain 1 residue 174 VAL Chi-restraints excluded: chain 1 residue 178 MET Chi-restraints excluded: chain 1 residue 194 THR Chi-restraints excluded: chain 1 residue 225 LEU Chi-restraints excluded: chain 1 residue 253 ILE Chi-restraints excluded: chain 1 residue 272 ILE Chi-restraints excluded: chain 1 residue 276 ASP Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain R residue 48 THR Chi-restraints excluded: chain R residue 55 ASN Chi-restraints excluded: chain R residue 62 LEU Chi-restraints excluded: chain S residue 25 VAL Chi-restraints excluded: chain S residue 37 HIS Chi-restraints excluded: chain S residue 50 MET Chi-restraints excluded: chain S residue 73 THR Chi-restraints excluded: chain T residue 73 THR Chi-restraints excluded: chain i residue 62 LEU Chi-restraints excluded: chain i residue 64 LEU Chi-restraints excluded: chain i residue 65 LEU Chi-restraints excluded: chain i residue 67 MET Chi-restraints excluded: chain i residue 70 VAL Chi-restraints excluded: chain j residue 65 LEU Chi-restraints excluded: chain a residue 88 THR Chi-restraints excluded: chain a residue 95 VAL Chi-restraints excluded: chain a residue 148 LEU Chi-restraints excluded: chain a residue 160 VAL Chi-restraints excluded: chain a residue 229 LEU Chi-restraints excluded: chain a residue 230 LEU Chi-restraints excluded: chain a residue 255 LEU Chi-restraints excluded: chain a residue 272 VAL Chi-restraints excluded: chain a residue 295 THR Chi-restraints excluded: chain a residue 324 ASP Chi-restraints excluded: chain a residue 326 ASN Chi-restraints excluded: chain a residue 358 ASP Chi-restraints excluded: chain a residue 375 VAL Chi-restraints excluded: chain a residue 404 ASP Chi-restraints excluded: chain a residue 412 SER Chi-restraints excluded: chain a residue 417 ASN Chi-restraints excluded: chain a residue 419 THR Chi-restraints excluded: chain a residue 426 THR Chi-restraints excluded: chain a residue 440 ILE Chi-restraints excluded: chain a residue 495 ILE Chi-restraints excluded: chain a residue 501 VAL Chi-restraints excluded: chain a residue 515 ASP Chi-restraints excluded: chain a residue 518 VAL Chi-restraints excluded: chain a residue 541 HIS Chi-restraints excluded: chain a residue 552 CYS Chi-restraints excluded: chain a residue 553 THR Chi-restraints excluded: chain a residue 584 LEU Chi-restraints excluded: chain a residue 594 LEU Chi-restraints excluded: chain a residue 603 SER Chi-restraints excluded: chain a residue 609 LEU Chi-restraints excluded: chain a residue 612 LEU Chi-restraints excluded: chain a residue 613 VAL Chi-restraints excluded: chain a residue 683 LEU Chi-restraints excluded: chain a residue 701 GLU Chi-restraints excluded: chain a residue 703 LEU Chi-restraints excluded: chain a residue 730 VAL Chi-restraints excluded: chain a residue 761 ASP Chi-restraints excluded: chain a residue 763 ASP Chi-restraints excluded: chain a residue 787 CYS Chi-restraints excluded: chain a residue 800 LEU Chi-restraints excluded: chain a residue 820 MET Chi-restraints excluded: chain a residue 857 LEU Chi-restraints excluded: chain a residue 924 VAL Chi-restraints excluded: chain a residue 935 LEU Chi-restraints excluded: chain a residue 937 VAL Chi-restraints excluded: chain a residue 941 ARG Chi-restraints excluded: chain a residue 960 VAL Chi-restraints excluded: chain a residue 989 SER Chi-restraints excluded: chain a residue 1008 LEU Chi-restraints excluded: chain a residue 1019 SER Chi-restraints excluded: chain a residue 1093 ASN Chi-restraints excluded: chain a residue 1095 CYS Chi-restraints excluded: chain a residue 1100 ASN Chi-restraints excluded: chain a residue 1113 LEU Chi-restraints excluded: chain a residue 1147 THR Chi-restraints excluded: chain a residue 1148 ILE Chi-restraints excluded: chain a residue 1153 PHE Chi-restraints excluded: chain a residue 1164 THR Chi-restraints excluded: chain a residue 1179 VAL Chi-restraints excluded: chain a residue 1224 THR Chi-restraints excluded: chain a residue 1251 ARG Chi-restraints excluded: chain a residue 1254 TYR Chi-restraints excluded: chain a residue 1260 SER Chi-restraints excluded: chain a residue 1303 CYS Chi-restraints excluded: chain a residue 1310 LEU Chi-restraints excluded: chain a residue 1328 THR Chi-restraints excluded: chain a residue 1362 LEU Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 46 TYR Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 71 LEU Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 161 LEU Chi-restraints excluded: chain A residue 193 VAL Chi-restraints excluded: chain A residue 325 PHE Chi-restraints excluded: chain A residue 495 ILE Chi-restraints excluded: chain A residue 512 MET Chi-restraints excluded: chain A residue 556 ILE Chi-restraints excluded: chain A residue 593 THR Chi-restraints excluded: chain A residue 601 VAL Chi-restraints excluded: chain A residue 609 LEU Chi-restraints excluded: chain A residue 671 LEU Chi-restraints excluded: chain A residue 683 LEU Chi-restraints excluded: chain A residue 730 VAL Chi-restraints excluded: chain A residue 732 VAL Chi-restraints excluded: chain A residue 768 VAL Chi-restraints excluded: chain A residue 892 VAL Chi-restraints excluded: chain A residue 911 ILE Chi-restraints excluded: chain A residue 948 ILE Chi-restraints excluded: chain A residue 997 THR Chi-restraints excluded: chain A residue 1001 VAL Chi-restraints excluded: chain A residue 1044 VAL Chi-restraints excluded: chain A residue 1070 ASP Chi-restraints excluded: chain A residue 1106 MET Chi-restraints excluded: chain A residue 1173 GLU Chi-restraints excluded: chain A residue 1176 LEU Chi-restraints excluded: chain A residue 1200 LEU Chi-restraints excluded: chain A residue 1270 GLU Chi-restraints excluded: chain A residue 1272 ILE Chi-restraints excluded: chain A residue 1366 MET Chi-restraints excluded: chain B residue 31 MET Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 53 ILE Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 82 ASP Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 92 LEU Chi-restraints excluded: chain B residue 97 VAL Chi-restraints excluded: chain B residue 135 CYS Chi-restraints excluded: chain B residue 252 ASP Chi-restraints excluded: chain B residue 274 VAL Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 307 LEU Chi-restraints excluded: chain B residue 317 SER Chi-restraints excluded: chain B residue 346 GLN Chi-restraints excluded: chain B residue 386 GLU Chi-restraints excluded: chain B residue 397 VAL Chi-restraints excluded: chain B residue 434 ASP Chi-restraints excluded: chain B residue 440 ILE Chi-restraints excluded: chain B residue 446 LEU Chi-restraints excluded: chain B residue 466 GLU Chi-restraints excluded: chain B residue 517 VAL Chi-restraints excluded: chain B residue 518 VAL Chi-restraints excluded: chain B residue 531 THR Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 548 THR Chi-restraints excluded: chain B residue 553 THR Chi-restraints excluded: chain B residue 614 ASP Chi-restraints excluded: chain B residue 640 HIS Chi-restraints excluded: chain B residue 645 LEU Chi-restraints excluded: chain B residue 678 VAL Chi-restraints excluded: chain B residue 698 LEU Chi-restraints excluded: chain B residue 703 LEU Chi-restraints excluded: chain B residue 744 ILE Chi-restraints excluded: chain B residue 804 LEU Chi-restraints excluded: chain B residue 809 VAL Chi-restraints excluded: chain B residue 818 LEU Chi-restraints excluded: chain B residue 844 ASP Chi-restraints excluded: chain B residue 893 LEU Chi-restraints excluded: chain B residue 937 VAL Chi-restraints excluded: chain B residue 997 THR Chi-restraints excluded: chain B residue 1015 ILE Chi-restraints excluded: chain B residue 1016 SER Chi-restraints excluded: chain B residue 1020 LEU Chi-restraints excluded: chain B residue 1048 LEU Chi-restraints excluded: chain B residue 1056 SER Chi-restraints excluded: chain B residue 1063 ILE Chi-restraints excluded: chain B residue 1064 VAL Chi-restraints excluded: chain B residue 1176 LEU Chi-restraints excluded: chain B residue 1181 MET Chi-restraints excluded: chain B residue 1228 THR Chi-restraints excluded: chain B residue 1257 LYS Chi-restraints excluded: chain B residue 1268 THR Chi-restraints excluded: chain B residue 1286 LEU Chi-restraints excluded: chain B residue 1298 ASP Chi-restraints excluded: chain B residue 1318 THR Chi-restraints excluded: chain B residue 1326 SER Chi-restraints excluded: chain B residue 1327 THR Chi-restraints excluded: chain B residue 1360 ILE Chi-restraints excluded: chain B residue 1367 LEU Chi-restraints excluded: chain C residue 1 MET Chi-restraints excluded: chain C residue 56 THR Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain C residue 126 THR Chi-restraints excluded: chain C residue 176 ILE Chi-restraints excluded: chain C residue 222 LYS Chi-restraints excluded: chain C residue 257 ASN Chi-restraints excluded: chain C residue 270 SER Chi-restraints excluded: chain C residue 272 VAL Chi-restraints excluded: chain C residue 344 LEU Chi-restraints excluded: chain C residue 357 MET Chi-restraints excluded: chain C residue 375 VAL Chi-restraints excluded: chain C residue 388 ASN Chi-restraints excluded: chain C residue 441 ASP Chi-restraints excluded: chain C residue 515 ASP Chi-restraints excluded: chain C residue 517 VAL Chi-restraints excluded: chain C residue 518 VAL Chi-restraints excluded: chain C residue 538 ASP Chi-restraints excluded: chain C residue 557 VAL Chi-restraints excluded: chain C residue 573 LEU Chi-restraints excluded: chain C residue 602 THR Chi-restraints excluded: chain C residue 640 HIS Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 661 LEU Chi-restraints excluded: chain C residue 683 LEU Chi-restraints excluded: chain C residue 687 ILE Chi-restraints excluded: chain C residue 704 SER Chi-restraints excluded: chain C residue 735 ASP Chi-restraints excluded: chain C residue 752 SER Chi-restraints excluded: chain C residue 754 VAL Chi-restraints excluded: chain C residue 777 GLU Chi-restraints excluded: chain C residue 786 LEU Chi-restraints excluded: chain C residue 800 LEU Chi-restraints excluded: chain C residue 804 LEU Chi-restraints excluded: chain C residue 870 THR Chi-restraints excluded: chain C residue 886 VAL Chi-restraints excluded: chain C residue 924 VAL Chi-restraints excluded: chain C residue 925 THR Chi-restraints excluded: chain C residue 970 ASP Chi-restraints excluded: chain C residue 975 LEU Chi-restraints excluded: chain C residue 997 THR Chi-restraints excluded: chain C residue 1001 VAL Chi-restraints excluded: chain C residue 1008 LEU Chi-restraints excluded: chain C residue 1016 SER Chi-restraints excluded: chain C residue 1035 THR Chi-restraints excluded: chain C residue 1044 VAL Chi-restraints excluded: chain C residue 1047 LEU Chi-restraints excluded: chain C residue 1048 LEU Chi-restraints excluded: chain C residue 1058 ILE Chi-restraints excluded: chain C residue 1086 MET Chi-restraints excluded: chain C residue 1094 THR Chi-restraints excluded: chain C residue 1100 ASN Chi-restraints excluded: chain C residue 1131 ILE Chi-restraints excluded: chain C residue 1150 MET Chi-restraints excluded: chain C residue 1164 THR Chi-restraints excluded: chain C residue 1198 CYS Chi-restraints excluded: chain C residue 1280 LYS Chi-restraints excluded: chain C residue 1297 THR Chi-restraints excluded: chain D residue 82 ASP Chi-restraints excluded: chain D residue 86 LEU Chi-restraints excluded: chain D residue 88 THR Chi-restraints excluded: chain D residue 182 THR Chi-restraints excluded: chain D residue 183 LEU Chi-restraints excluded: chain D residue 184 LEU Chi-restraints excluded: chain D residue 233 THR Chi-restraints excluded: chain D residue 302 TYR Chi-restraints excluded: chain D residue 322 LEU Chi-restraints excluded: chain D residue 388 ASN Chi-restraints excluded: chain D residue 389 VAL Chi-restraints excluded: chain D residue 401 LEU Chi-restraints excluded: chain D residue 414 VAL Chi-restraints excluded: chain D residue 440 ILE Chi-restraints excluded: chain D residue 518 VAL Chi-restraints excluded: chain D residue 519 THR Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 527 ILE Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 533 LEU Chi-restraints excluded: chain D residue 545 ASN Chi-restraints excluded: chain D residue 602 THR Chi-restraints excluded: chain D residue 605 ASN Chi-restraints excluded: chain D residue 629 THR Chi-restraints excluded: chain D residue 685 THR Chi-restraints excluded: chain D residue 751 VAL Chi-restraints excluded: chain D residue 754 VAL Chi-restraints excluded: chain D residue 760 MET Chi-restraints excluded: chain D residue 873 LEU Chi-restraints excluded: chain D residue 909 ASP Chi-restraints excluded: chain D residue 914 GLN Chi-restraints excluded: chain D residue 931 ILE Chi-restraints excluded: chain D residue 934 SER Chi-restraints excluded: chain D residue 935 LEU Chi-restraints excluded: chain D residue 1007 THR Chi-restraints excluded: chain D residue 1008 LEU Chi-restraints excluded: chain D residue 1020 LEU Chi-restraints excluded: chain D residue 1058 ILE Chi-restraints excluded: chain D residue 1063 ILE Chi-restraints excluded: chain D residue 1203 ASP Chi-restraints excluded: chain D residue 1254 TYR Chi-restraints excluded: chain D residue 1286 LEU Chi-restraints excluded: chain D residue 1296 ASP Chi-restraints excluded: chain D residue 1303 CYS Chi-restraints excluded: chain D residue 1326 SER Chi-restraints excluded: chain D residue 1362 LEU Chi-restraints excluded: chain Y residue 33 GLU Chi-restraints excluded: chain Y residue 56 THR Chi-restraints excluded: chain Y residue 64 VAL Chi-restraints excluded: chain Y residue 71 LEU Chi-restraints excluded: chain Y residue 82 ASP Chi-restraints excluded: chain Y residue 106 LEU Chi-restraints excluded: chain Y residue 122 LYS Chi-restraints excluded: chain Y residue 142 THR Chi-restraints excluded: chain Y residue 176 ILE Chi-restraints excluded: chain Y residue 224 LEU Chi-restraints excluded: chain Y residue 229 LEU Chi-restraints excluded: chain Y residue 286 LEU Chi-restraints excluded: chain Y residue 292 THR Chi-restraints excluded: chain Y residue 366 THR Chi-restraints excluded: chain Y residue 440 ILE Chi-restraints excluded: chain Y residue 517 VAL Chi-restraints excluded: chain Y residue 531 THR Chi-restraints excluded: chain Y residue 580 GLU Chi-restraints excluded: chain Y residue 618 HIS Chi-restraints excluded: chain Y residue 629 THR Chi-restraints excluded: chain Y residue 715 LEU Chi-restraints excluded: chain Y residue 720 VAL Chi-restraints excluded: chain Y residue 732 VAL Chi-restraints excluded: chain Y residue 735 ASP Chi-restraints excluded: chain Y residue 769 ASP Chi-restraints excluded: chain Y residue 806 THR Chi-restraints excluded: chain Y residue 860 LEU Chi-restraints excluded: chain Y residue 872 LEU Chi-restraints excluded: chain Y residue 886 VAL Chi-restraints excluded: chain Y residue 907 LEU Chi-restraints excluded: chain Y residue 921 CYS Chi-restraints excluded: chain Y residue 931 ILE Chi-restraints excluded: chain Y residue 966 TYR Chi-restraints excluded: chain Y residue 1018 VAL Chi-restraints excluded: chain Y residue 1040 ASP Chi-restraints excluded: chain Y residue 1044 VAL Chi-restraints excluded: chain Y residue 1046 MET Chi-restraints excluded: chain Y residue 1047 LEU Chi-restraints excluded: chain Y residue 1084 VAL Chi-restraints excluded: chain Y residue 1095 CYS Chi-restraints excluded: chain Y residue 1100 ASN Chi-restraints excluded: chain Y residue 1131 ILE Chi-restraints excluded: chain Y residue 1145 THR Chi-restraints excluded: chain Y residue 1157 SER Chi-restraints excluded: chain Y residue 1190 ASN Chi-restraints excluded: chain Y residue 1335 THR Chi-restraints excluded: chain Y residue 1337 LEU Chi-restraints excluded: chain Y residue 1360 ILE Chi-restraints excluded: chain Z residue 19 PHE Chi-restraints excluded: chain Z residue 86 LEU Chi-restraints excluded: chain Z residue 92 LEU Chi-restraints excluded: chain Z residue 116 VAL Chi-restraints excluded: chain Z residue 125 ILE Chi-restraints excluded: chain Z residue 151 ILE Chi-restraints excluded: chain Z residue 161 LEU Chi-restraints excluded: chain Z residue 270 SER Chi-restraints excluded: chain Z residue 272 VAL Chi-restraints excluded: chain Z residue 344 LEU Chi-restraints excluded: chain Z residue 355 LEU Chi-restraints excluded: chain Z residue 358 ASP Chi-restraints excluded: chain Z residue 519 THR Chi-restraints excluded: chain Z residue 531 THR Chi-restraints excluded: chain Z residue 548 THR Chi-restraints excluded: chain Z residue 600 THR Chi-restraints excluded: chain Z residue 627 ILE Chi-restraints excluded: chain Z residue 670 LEU Chi-restraints excluded: chain Z residue 672 PHE Chi-restraints excluded: chain Z residue 704 SER Chi-restraints excluded: chain Z residue 720 VAL Chi-restraints excluded: chain Z residue 753 ASP Chi-restraints excluded: chain Z residue 767 PHE Chi-restraints excluded: chain Z residue 774 THR Chi-restraints excluded: chain Z residue 802 LEU Chi-restraints excluded: chain Z residue 864 VAL Chi-restraints excluded: chain Z residue 888 GLU Chi-restraints excluded: chain Z residue 890 VAL Chi-restraints excluded: chain Z residue 900 ASP Chi-restraints excluded: chain Z residue 911 ILE Chi-restraints excluded: chain Z residue 916 VAL Chi-restraints excluded: chain Z residue 1001 VAL Chi-restraints excluded: chain Z residue 1005 VAL Chi-restraints excluded: chain Z residue 1019 SER Chi-restraints excluded: chain Z residue 1034 LEU Chi-restraints excluded: chain Z residue 1045 ASP Chi-restraints excluded: chain Z residue 1077 VAL Chi-restraints excluded: chain Z residue 1099 VAL Chi-restraints excluded: chain Z residue 1112 ASP Chi-restraints excluded: chain Z residue 1138 GLU Chi-restraints excluded: chain Z residue 1164 THR Chi-restraints excluded: chain Z residue 1181 MET Chi-restraints excluded: chain Z residue 1202 VAL Chi-restraints excluded: chain Z residue 1217 HIS Chi-restraints excluded: chain Z residue 1292 CYS Chi-restraints excluded: chain Z residue 1299 THR Chi-restraints excluded: chain Z residue 1320 GLU Chi-restraints excluded: chain Z residue 1326 SER Chi-restraints excluded: chain Z residue 1327 THR Chi-restraints excluded: chain Z residue 1368 PHE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1228 random chunks: chunk 1076 optimal weight: 8.9990 chunk 1133 optimal weight: 6.9990 chunk 1034 optimal weight: 0.4980 chunk 1102 optimal weight: 8.9990 chunk 663 optimal weight: 7.9990 chunk 480 optimal weight: 10.0000 chunk 866 optimal weight: 7.9990 chunk 338 optimal weight: 7.9990 chunk 996 optimal weight: 5.9990 chunk 1043 optimal weight: 5.9990 chunk 1099 optimal weight: 6.9990 overall best weight: 5.2988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: h 235 GLN I 148 GLN ** H2233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 14 HIS ** o 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 321 GLN M 561 ASN ** M 571 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 54 ASN ** 1 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 510 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 514 GLN a 541 HIS a 737 GLN ** a1235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1364 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 781 GLN A1093 ASN ** A1191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1275 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 919 ASN ** B1079 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 378 ASN ** C 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 969 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1229 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 526 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 649 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 914 GLN ** D 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 945 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 969 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 455 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y1111 GLN Y1190 ASN ** Z 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 889 HIS ** Z 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z1168 GLN ** Z1235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7856 moved from start: 0.4362 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 100890 Z= 0.267 Angle : 0.649 15.055 137217 Z= 0.315 Chirality : 0.043 0.223 15838 Planarity : 0.004 0.068 17656 Dihedral : 4.805 76.639 13672 Min Nonbonded Distance : 2.082 Molprobity Statistics. All-atom Clashscore : 14.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.86 % Favored : 94.14 % Rotamer: Outliers : 5.31 % Allowed : 24.92 % Favored : 69.76 % 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: -1.19 (0.08), residues: 12284 helix: 0.24 (0.08), residues: 4691 sheet: -1.40 (0.12), residues: 1604 loop : -1.42 (0.08), residues: 5989 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.002 TRP 1 217 HIS 0.013 0.001 HIS a 541 PHE 0.046 0.002 PHE D 812 TYR 0.031 0.001 TYR Z 611 ARG 0.017 0.001 ARG Y1288 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3303 residues out of total 10859 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 577 poor density : 2726 time to evaluate : 8.565 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: x 3 LEU cc_start: 0.7176 (OUTLIER) cc_final: 0.6727 (tt) REVERT: x 5 PHE cc_start: 0.8517 (m-80) cc_final: 0.8086 (m-80) REVERT: x 23 LEU cc_start: 0.8172 (mt) cc_final: 0.7838 (mt) REVERT: x 182 LYS cc_start: 0.6466 (mppt) cc_final: 0.5771 (ttpt) REVERT: x 211 MET cc_start: 0.7895 (mtt) cc_final: 0.7588 (mtm) REVERT: x 230 GLU cc_start: 0.7439 (tm-30) cc_final: 0.6898 (tm-30) REVERT: x 240 ARG cc_start: 0.8501 (mmm160) cc_final: 0.7943 (tpt170) REVERT: h 17 SER cc_start: 0.9415 (OUTLIER) cc_final: 0.9032 (p) REVERT: h 68 MET cc_start: 0.8358 (mtp) cc_final: 0.8058 (mtp) REVERT: h 73 MET cc_start: 0.8518 (mtp) cc_final: 0.8101 (ttt) REVERT: h 84 HIS cc_start: 0.8318 (t-90) cc_final: 0.7857 (t-170) REVERT: h 115 PHE cc_start: 0.8278 (p90) cc_final: 0.8031 (p90) REVERT: h 119 LEU cc_start: 0.7597 (OUTLIER) cc_final: 0.7374 (tt) REVERT: h 131 GLU cc_start: 0.8591 (mp0) cc_final: 0.8212 (mp0) REVERT: h 137 ILE cc_start: 0.9478 (mm) cc_final: 0.9104 (mt) REVERT: h 155 LEU cc_start: 0.9024 (OUTLIER) cc_final: 0.8663 (mm) REVERT: h 166 LYS cc_start: 0.8575 (tttp) cc_final: 0.7933 (ptpp) REVERT: h 197 MET cc_start: 0.7413 (mmt) cc_final: 0.7033 (mmt) REVERT: h 206 MET cc_start: 0.8620 (tpp) cc_final: 0.8183 (mmm) REVERT: h 239 MET cc_start: 0.8314 (ttm) cc_final: 0.7824 (ppp) REVERT: h 243 ARG cc_start: 0.8573 (ttp80) cc_final: 0.7436 (ttp80) REVERT: h 258 HIS cc_start: 0.7848 (m170) cc_final: 0.7640 (m-70) REVERT: h 264 GLU cc_start: 0.8164 (mp0) cc_final: 0.7695 (mp0) REVERT: I 42 LYS cc_start: 0.8696 (mttt) cc_final: 0.8351 (ttmm) REVERT: I 45 GLN cc_start: 0.8650 (mp10) cc_final: 0.8229 (mp10) REVERT: I 80 GLN cc_start: 0.7255 (pt0) cc_final: 0.6733 (pp30) REVERT: I 95 LEU cc_start: 0.8788 (tt) cc_final: 0.8578 (tt) REVERT: I 103 GLU cc_start: 0.7526 (pm20) cc_final: 0.7173 (pm20) REVERT: I 137 ILE cc_start: 0.9058 (mm) cc_final: 0.8854 (mp) REVERT: I 222 LEU cc_start: 0.9380 (tp) cc_final: 0.9113 (tt) REVERT: I 225 GLU cc_start: 0.8330 (mm-30) cc_final: 0.7949 (mp0) REVERT: I 240 ARG cc_start: 0.8488 (ttm-80) cc_final: 0.8236 (ttm170) REVERT: I 267 ARG cc_start: 0.7923 (mtt180) cc_final: 0.7396 (mtm-85) REVERT: I 284 GLU cc_start: 0.7438 (tp30) cc_final: 0.7100 (tp30) REVERT: I 292 ASP cc_start: 0.7837 (OUTLIER) cc_final: 0.7501 (m-30) REVERT: I 298 LYS cc_start: 0.8541 (ptpt) cc_final: 0.7634 (tppt) REVERT: P 2229 GLN cc_start: 0.8738 (mm110) cc_final: 0.8396 (mm-40) REVERT: n 1 MET cc_start: 0.7457 (tpt) cc_final: 0.6251 (tpt) REVERT: n 15 LYS cc_start: 0.8205 (mtmm) cc_final: 0.7772 (mmtp) REVERT: n 44 TYR cc_start: 0.8658 (m-80) cc_final: 0.8315 (m-80) REVERT: n 70 LEU cc_start: 0.8000 (OUTLIER) cc_final: 0.7793 (mp) REVERT: n 103 GLU cc_start: 0.8890 (mm-30) cc_final: 0.8638 (mm-30) REVERT: n 104 LYS cc_start: 0.8672 (mtpp) cc_final: 0.7799 (ttpp) REVERT: n 145 GLU cc_start: 0.7714 (mm-30) cc_final: 0.7509 (mm-30) REVERT: n 166 LYS cc_start: 0.8327 (mptt) cc_final: 0.7641 (ttpp) REVERT: n 196 ASP cc_start: 0.8275 (t0) cc_final: 0.7910 (t0) REVERT: n 216 MET cc_start: 0.8631 (OUTLIER) cc_final: 0.8193 (mmm) REVERT: n 221 LYS cc_start: 0.7861 (mtmt) cc_final: 0.7255 (mtmm) REVERT: n 224 LEU cc_start: 0.8651 (mm) cc_final: 0.8303 (tp) REVERT: n 226 ASP cc_start: 0.6991 (t70) cc_final: 0.6563 (t70) REVERT: n 257 GLN cc_start: 0.7639 (mm-40) cc_final: 0.7225 (mm-40) REVERT: n 274 MET cc_start: 0.8951 (mmp) cc_final: 0.8332 (mmm) REVERT: n 298 LYS cc_start: 0.9158 (mmmt) cc_final: 0.8783 (mmmm) REVERT: o 8 ILE cc_start: 0.8687 (mt) cc_final: 0.8481 (mm) REVERT: o 13 ASP cc_start: 0.8649 (m-30) cc_final: 0.8026 (t70) REVERT: o 51 PHE cc_start: 0.8426 (m-10) cc_final: 0.7967 (m-10) REVERT: o 85 VAL cc_start: 0.8925 (t) cc_final: 0.8691 (m) REVERT: o 114 LEU cc_start: 0.8996 (mm) cc_final: 0.8608 (mm) REVERT: o 130 TRP cc_start: 0.7725 (t-100) cc_final: 0.7369 (t-100) REVERT: o 136 TRP cc_start: 0.7995 (m-10) cc_final: 0.7698 (m-10) REVERT: o 140 MET cc_start: 0.8694 (mmm) cc_final: 0.8378 (mmm) REVERT: g 169 LYS cc_start: 0.6806 (mttp) cc_final: 0.6183 (mttp) REVERT: g 183 GLN cc_start: 0.8812 (mm-40) cc_final: 0.7731 (mm-40) REVERT: g 187 LEU cc_start: 0.8851 (tt) cc_final: 0.8623 (tt) REVERT: g 191 TYR cc_start: 0.8530 (m-10) cc_final: 0.8313 (m-10) REVERT: g 232 ASN cc_start: 0.8529 (t0) cc_final: 0.8112 (m-40) REVERT: g 258 ASP cc_start: 0.8193 (t70) cc_final: 0.7969 (t70) REVERT: g 279 PHE cc_start: 0.8653 (t80) cc_final: 0.4507 (p90) REVERT: g 288 GLU cc_start: 0.7738 (pp20) cc_final: 0.7156 (pp20) REVERT: m 54 GLU cc_start: 0.7841 (tm-30) cc_final: 0.7145 (tm-30) REVERT: m 90 ARG cc_start: 0.8291 (tpp-160) cc_final: 0.7939 (mmm-85) REVERT: m 161 GLU cc_start: 0.8331 (tp30) cc_final: 0.7808 (tp30) REVERT: m 169 LYS cc_start: 0.8860 (tppt) cc_final: 0.8529 (ttpt) REVERT: m 192 ASP cc_start: 0.7905 (t0) cc_final: 0.7216 (t0) REVERT: m 213 GLN cc_start: 0.8469 (mp10) cc_final: 0.7968 (mp10) REVERT: m 225 ARG cc_start: 0.8306 (ttp80) cc_final: 0.7956 (ttp80) REVERT: m 226 GLU cc_start: 0.8987 (mm-30) cc_final: 0.8635 (mm-30) REVERT: m 263 PHE cc_start: 0.8550 (p90) cc_final: 0.8064 (p90) REVERT: M 36 GLU cc_start: 0.8552 (mp0) cc_final: 0.8272 (mp0) REVERT: M 50 SER cc_start: 0.8515 (p) cc_final: 0.8284 (p) REVERT: M 63 GLU cc_start: 0.8078 (pm20) cc_final: 0.7817 (pm20) REVERT: M 64 ASP cc_start: 0.8426 (OUTLIER) cc_final: 0.8103 (t0) REVERT: M 74 ASP cc_start: 0.7875 (p0) cc_final: 0.7661 (p0) REVERT: M 80 ARG cc_start: 0.7881 (mmm-85) cc_final: 0.7492 (mpp80) REVERT: M 137 PRO cc_start: 0.8208 (Cg_exo) cc_final: 0.8005 (Cg_endo) REVERT: M 138 ASP cc_start: 0.8474 (t70) cc_final: 0.8160 (t70) REVERT: M 163 PHE cc_start: 0.8183 (OUTLIER) cc_final: 0.7632 (p90) REVERT: M 325 ARG cc_start: 0.8243 (ttp-170) cc_final: 0.7811 (ttm170) REVERT: M 417 TRP cc_start: 0.8165 (m100) cc_final: 0.7785 (m-10) REVERT: M 441 GLN cc_start: 0.8576 (tm-30) cc_final: 0.8073 (tm-30) REVERT: M 442 ARG cc_start: 0.8549 (ttp-170) cc_final: 0.8056 (mtm110) REVERT: M 486 ASP cc_start: 0.7808 (m-30) cc_final: 0.7458 (m-30) REVERT: M 513 ARG cc_start: 0.8226 (ttt-90) cc_final: 0.7165 (tpp80) REVERT: M 580 GLU cc_start: 0.6785 (pm20) cc_final: 0.6321 (pm20) REVERT: N 15 PHE cc_start: 0.8195 (m-80) cc_final: 0.7982 (m-80) REVERT: N 33 ARG cc_start: 0.8365 (mtm110) cc_final: 0.7552 (mtm-85) REVERT: N 36 GLU cc_start: 0.8334 (mm-30) cc_final: 0.8080 (mm-30) REVERT: N 62 ARG cc_start: 0.9012 (ttm170) cc_final: 0.8130 (ttp80) REVERT: N 77 GLU cc_start: 0.5155 (OUTLIER) cc_final: 0.4758 (pm20) REVERT: O 17 GLU cc_start: 0.8682 (mm-30) cc_final: 0.8361 (mp0) REVERT: O 22 ASN cc_start: 0.8549 (m110) cc_final: 0.7612 (m-40) REVERT: 1 1 MET cc_start: 0.6523 (OUTLIER) cc_final: 0.5153 (tmm) REVERT: 1 30 ASP cc_start: 0.7597 (t0) cc_final: 0.7227 (t70) REVERT: 1 39 LYS cc_start: 0.7869 (ttpp) cc_final: 0.7542 (ttmm) REVERT: 1 52 LEU cc_start: 0.8130 (mt) cc_final: 0.7882 (mm) REVERT: 1 89 ARG cc_start: 0.7902 (mtm110) cc_final: 0.6585 (mmm160) REVERT: 1 99 ARG cc_start: 0.8419 (tpt90) cc_final: 0.8123 (mmm-85) REVERT: 1 123 GLU cc_start: 0.8422 (mp0) cc_final: 0.7452 (mp0) REVERT: 1 160 LYS cc_start: 0.7500 (mttp) cc_final: 0.6859 (pttm) REVERT: 1 177 ASN cc_start: 0.7465 (t0) cc_final: 0.7215 (t0) REVERT: 1 182 LYS cc_start: 0.7958 (mmtt) cc_final: 0.7677 (mmmt) REVERT: 1 203 LEU cc_start: 0.8042 (tp) cc_final: 0.7747 (tt) REVERT: 1 229 GLN cc_start: 0.8306 (tp40) cc_final: 0.7799 (tp-100) REVERT: 1 233 LYS cc_start: 0.8529 (tttp) cc_final: 0.8190 (ttpp) REVERT: 1 240 ARG cc_start: 0.7742 (tpt90) cc_final: 0.7080 (tpt90) REVERT: Q 50 MET cc_start: 0.7312 (ptp) cc_final: 0.7054 (ptp) REVERT: R 60 PHE cc_start: 0.8789 (m-80) cc_final: 0.8319 (m-80) REVERT: S 60 PHE cc_start: 0.8691 (m-80) cc_final: 0.8115 (m-80) REVERT: S 61 LYS cc_start: 0.8432 (mttt) cc_final: 0.8042 (mtmt) REVERT: S 72 ARG cc_start: 0.8324 (mpt180) cc_final: 0.7163 (mmm-85) REVERT: S 74 ARG cc_start: 0.9284 (mmm-85) cc_final: 0.8617 (mmt90) REVERT: T 67 MET cc_start: 0.8538 (mmm) cc_final: 0.7766 (mmm) REVERT: i 37 HIS cc_start: 0.7444 (t70) cc_final: 0.7064 (t70) REVERT: i 56 ASP cc_start: 0.8569 (t0) cc_final: 0.8014 (t0) REVERT: i 57 LYS cc_start: 0.7699 (pttp) cc_final: 0.7429 (pttp) REVERT: i 62 LEU cc_start: 0.8339 (OUTLIER) cc_final: 0.8070 (tt) REVERT: i 67 MET cc_start: 0.8862 (OUTLIER) cc_final: 0.8442 (mmp) REVERT: j 63 ASP cc_start: 0.8871 (t70) cc_final: 0.8523 (t70) REVERT: a 60 ARG cc_start: 0.4317 (mmt180) cc_final: 0.3862 (mmt180) REVERT: a 63 TRP cc_start: 0.8996 (m100) cc_final: 0.8776 (m100) REVERT: a 121 GLU cc_start: 0.8164 (mm-30) cc_final: 0.7741 (mm-30) REVERT: a 155 GLU cc_start: 0.5105 (mm-30) cc_final: 0.4852 (tp30) REVERT: a 223 MET cc_start: 0.8476 (tmm) cc_final: 0.7714 (tmm) REVERT: a 295 THR cc_start: 0.8355 (OUTLIER) cc_final: 0.7983 (t) REVERT: a 373 ARG cc_start: 0.8037 (ttp80) cc_final: 0.7593 (tpp80) REVERT: a 382 LYS cc_start: 0.8774 (mtpt) cc_final: 0.8149 (mtpp) REVERT: a 390 ASP cc_start: 0.8245 (p0) cc_final: 0.7870 (p0) REVERT: a 417 ASN cc_start: 0.7952 (OUTLIER) cc_final: 0.7360 (p0) REVERT: a 421 ARG cc_start: 0.5549 (ptt90) cc_final: 0.3328 (mmm160) REVERT: a 456 GLU cc_start: 0.7834 (tp30) cc_final: 0.7358 (tp30) REVERT: a 480 GLU cc_start: 0.7389 (mp0) cc_final: 0.6744 (mp0) REVERT: a 580 GLU cc_start: 0.8796 (tm-30) cc_final: 0.8544 (tm-30) REVERT: a 583 ARG cc_start: 0.7823 (ttm-80) cc_final: 0.5792 (ptt90) REVERT: a 594 LEU cc_start: 0.8123 (OUTLIER) cc_final: 0.7880 (mm) REVERT: a 651 TYR cc_start: 0.8449 (t80) cc_final: 0.8192 (t80) REVERT: a 697 GLN cc_start: 0.8166 (pt0) cc_final: 0.7448 (mp10) REVERT: a 722 HIS cc_start: 0.8846 (m90) cc_final: 0.8645 (m170) REVERT: a 727 MET cc_start: 0.8359 (ttm) cc_final: 0.7978 (ttp) REVERT: a 737 GLN cc_start: 0.9055 (mm-40) cc_final: 0.8333 (mp10) REVERT: a 777 GLU cc_start: 0.7607 (tp30) cc_final: 0.7173 (tp30) REVERT: a 867 ASP cc_start: 0.8204 (t70) cc_final: 0.7485 (t0) REVERT: a 962 GLU cc_start: 0.8798 (tp30) cc_final: 0.8291 (tp30) REVERT: a 1025 LYS cc_start: 0.8969 (mttt) cc_final: 0.8567 (mttm) REVERT: a 1068 GLU cc_start: 0.7814 (tp30) cc_final: 0.7562 (tp30) REVERT: a 1126 GLU cc_start: 0.8447 (tp30) cc_final: 0.8218 (tp30) REVERT: a 1137 VAL cc_start: 0.8361 (p) cc_final: 0.8080 (m) REVERT: a 1156 MET cc_start: 0.8564 (ttt) cc_final: 0.8340 (mtp) REVERT: a 1193 ARG cc_start: 0.8433 (ttt-90) cc_final: 0.7375 (ttt-90) REVERT: a 1225 PHE cc_start: 0.7972 (m-80) cc_final: 0.7571 (m-80) REVERT: a 1348 GLU cc_start: 0.8119 (mt-10) cc_final: 0.7718 (mt-10) REVERT: A 51 GLU cc_start: 0.2358 (pm20) cc_final: 0.1832 (pm20) REVERT: A 91 MET cc_start: 0.7539 (ttm) cc_final: 0.6963 (tpt) REVERT: A 96 GLN cc_start: 0.8282 (mm-40) cc_final: 0.7763 (mm-40) REVERT: A 166 ASN cc_start: 0.8266 (m-40) cc_final: 0.7189 (t0) REVERT: A 251 THR cc_start: 0.9015 (m) cc_final: 0.8492 (p) REVERT: A 281 GLN cc_start: 0.8380 (mt0) cc_final: 0.8167 (mp10) REVERT: A 382 LYS cc_start: 0.8621 (ttpp) cc_final: 0.8136 (tppt) REVERT: A 387 ARG cc_start: 0.8322 (mmm160) cc_final: 0.7628 (mtm-85) REVERT: A 395 PHE cc_start: 0.9014 (p90) cc_final: 0.8789 (p90) REVERT: A 435 ARG cc_start: 0.6812 (ttp-170) cc_final: 0.6504 (ttp-170) REVERT: A 438 GLN cc_start: 0.8588 (mm-40) cc_final: 0.8352 (mm-40) REVERT: A 439 LYS cc_start: 0.9265 (ttpt) cc_final: 0.9014 (ttpt) REVERT: A 444 ASP cc_start: 0.8668 (m-30) cc_final: 0.8454 (m-30) REVERT: A 462 GLN cc_start: 0.8372 (tm-30) cc_final: 0.8119 (tm-30) REVERT: A 585 ARG cc_start: 0.8702 (mmt180) cc_final: 0.7369 (mtm180) REVERT: A 598 LYS cc_start: 0.8470 (OUTLIER) cc_final: 0.7800 (tptm) REVERT: A 622 ASP cc_start: 0.8359 (m-30) cc_final: 0.8157 (m-30) REVERT: A 671 LEU cc_start: 0.8137 (OUTLIER) cc_final: 0.7891 (tt) REVERT: A 675 ARG cc_start: 0.7591 (mtt90) cc_final: 0.7276 (mtt90) REVERT: A 686 ARG cc_start: 0.7545 (mtt-85) cc_final: 0.6913 (ttm170) REVERT: A 878 GLU cc_start: 0.8624 (tp30) cc_final: 0.7934 (tp30) REVERT: A 879 LEU cc_start: 0.8860 (tp) cc_final: 0.8627 (tp) REVERT: A 909 ASP cc_start: 0.8416 (p0) cc_final: 0.8028 (p0) REVERT: A 948 ILE cc_start: 0.8658 (OUTLIER) cc_final: 0.8324 (tt) REVERT: A 982 GLU cc_start: 0.7609 (mt-10) cc_final: 0.7244 (tt0) REVERT: A 1013 TYR cc_start: 0.9351 (m-80) cc_final: 0.9071 (m-10) REVERT: A 1015 ILE cc_start: 0.8172 (mm) cc_final: 0.7877 (tp) REVERT: A 1054 CYS cc_start: 0.8435 (p) cc_final: 0.8060 (t) REVERT: A 1115 ARG cc_start: 0.7925 (mtp180) cc_final: 0.7693 (mtp85) REVERT: A 1199 MET cc_start: 0.7550 (tpp) cc_final: 0.7249 (tpp) REVERT: A 1235 GLN cc_start: 0.8888 (mp10) cc_final: 0.7975 (mp10) REVERT: A 1276 LYS cc_start: 0.8466 (ptpt) cc_final: 0.8089 (pttp) REVERT: A 1279 PHE cc_start: 0.7652 (m-80) cc_final: 0.7213 (m-80) REVERT: A 1355 VAL cc_start: 0.9232 (t) cc_final: 0.8766 (p) REVERT: B 60 ARG cc_start: 0.7831 (tpp-160) cc_final: 0.7021 (mtp85) REVERT: B 83 LEU cc_start: 0.7785 (OUTLIER) cc_final: 0.7104 (pp) REVERT: B 91 MET cc_start: 0.7794 (mtt) cc_final: 0.7535 (mtt) REVERT: B 157 MET cc_start: 0.7734 (ttm) cc_final: 0.7387 (tpt) REVERT: B 214 ASN cc_start: 0.8745 (m110) cc_final: 0.8342 (m110) REVERT: B 245 ARG cc_start: 0.8692 (ttm170) cc_final: 0.8289 (tpp80) REVERT: B 248 GLU cc_start: 0.8201 (mm-30) cc_final: 0.7904 (mm-30) REVERT: B 252 ASP cc_start: 0.8231 (OUTLIER) cc_final: 0.7871 (p0) REVERT: B 383 ASP cc_start: 0.7324 (t0) cc_final: 0.5716 (m-30) REVERT: B 386 GLU cc_start: 0.7660 (OUTLIER) cc_final: 0.7195 (mp0) REVERT: B 405 ARG cc_start: 0.8581 (mtt180) cc_final: 0.7549 (mmt180) REVERT: B 441 ASP cc_start: 0.8180 (t0) cc_final: 0.7857 (t0) REVERT: B 467 ARG cc_start: 0.8986 (tpp-160) cc_final: 0.8154 (ttt-90) REVERT: B 482 ARG cc_start: 0.8706 (tpp-160) cc_final: 0.8407 (tpp80) REVERT: B 503 ARG cc_start: 0.8233 (ttp80) cc_final: 0.7907 (ttp80) REVERT: B 511 GLU cc_start: 0.9132 (mm-30) cc_final: 0.8069 (tm-30) REVERT: B 512 MET cc_start: 0.8074 (ttm) cc_final: 0.7531 (mtt) REVERT: B 520 ASP cc_start: 0.8653 (t70) cc_final: 0.8401 (m-30) REVERT: B 537 PHE cc_start: 0.7736 (m-80) cc_final: 0.7485 (m-80) REVERT: B 638 MET cc_start: 0.8422 (tpp) cc_final: 0.8154 (tpp) REVERT: B 760 MET cc_start: 0.8254 (ttp) cc_final: 0.7862 (ttp) REVERT: B 764 GLU cc_start: 0.8292 (tp30) cc_final: 0.7598 (tp30) REVERT: B 814 ARG cc_start: 0.8352 (mmm160) cc_final: 0.7780 (mtt-85) REVERT: B 844 ASP cc_start: 0.7202 (OUTLIER) cc_final: 0.6443 (t70) REVERT: B 856 MET cc_start: 0.8448 (ttm) cc_final: 0.8198 (ttm) REVERT: B 909 ASP cc_start: 0.8851 (p0) cc_final: 0.8345 (p0) REVERT: B 929 THR cc_start: 0.8509 (m) cc_final: 0.8206 (m) REVERT: B 1063 ILE cc_start: 0.8562 (OUTLIER) cc_final: 0.8320 (tt) REVERT: B 1080 ASN cc_start: 0.8027 (t0) cc_final: 0.7677 (t0) REVERT: B 1105 ASP cc_start: 0.8803 (t0) cc_final: 0.8576 (t0) REVERT: B 1109 ARG cc_start: 0.8310 (mtp85) cc_final: 0.7764 (mtp85) REVERT: B 1146 GLU cc_start: 0.8908 (pm20) cc_final: 0.8243 (pm20) REVERT: B 1150 MET cc_start: 0.9282 (tmm) cc_final: 0.8900 (ppp) REVERT: B 1216 ASP cc_start: 0.8108 (t0) cc_final: 0.7689 (t0) REVERT: B 1250 GLU cc_start: 0.8608 (mm-30) cc_final: 0.8351 (mm-30) REVERT: B 1319 GLN cc_start: 0.8931 (mm-40) cc_final: 0.8375 (mm110) REVERT: B 1324 ILE cc_start: 0.9354 (tp) cc_final: 0.8924 (tt) REVERT: B 1354 TYR cc_start: 0.8679 (p90) cc_final: 0.8221 (p90) REVERT: C 60 ARG cc_start: 0.8720 (ptp-170) cc_final: 0.8035 (mpt180) REVERT: C 62 GLU cc_start: 0.8531 (tp30) cc_final: 0.8274 (tp30) REVERT: C 71 LEU cc_start: 0.9003 (tp) cc_final: 0.8594 (tp) REVERT: C 157 MET cc_start: 0.7501 (ttm) cc_final: 0.7008 (ttp) REVERT: C 169 ASP cc_start: 0.9090 (t0) cc_final: 0.8836 (t70) REVERT: C 171 MET cc_start: 0.8750 (mmm) cc_final: 0.8531 (mmm) REVERT: C 198 GLU cc_start: 0.7965 (mt-10) cc_final: 0.7524 (mt-10) REVERT: C 211 GLN cc_start: 0.8220 (mp10) cc_final: 0.7854 (mp10) REVERT: C 217 GLN cc_start: 0.8405 (tm-30) cc_final: 0.8190 (tm-30) REVERT: C 244 THR cc_start: 0.9314 (p) cc_final: 0.9070 (t) REVERT: C 294 GLU cc_start: 0.8328 (mt-10) cc_final: 0.7557 (tt0) REVERT: C 361 ARG cc_start: 0.8226 (mmm-85) cc_final: 0.7791 (mpt-90) REVERT: C 413 LYS cc_start: 0.8721 (mmtt) cc_final: 0.8030 (mtpp) REVERT: C 484 GLN cc_start: 0.8071 (tt0) cc_final: 0.7752 (mm-40) REVERT: C 659 GLU cc_start: 0.8200 (OUTLIER) cc_final: 0.7726 (pm20) REVERT: C 675 ARG cc_start: 0.8312 (mmm-85) cc_final: 0.7949 (mmm-85) REVERT: C 748 HIS cc_start: 0.6924 (m-70) cc_final: 0.6397 (m-70) REVERT: C 760 MET cc_start: 0.8317 (mmm) cc_final: 0.7340 (mmm) REVERT: C 777 GLU cc_start: 0.7654 (OUTLIER) cc_final: 0.6979 (pm20) REVERT: C 795 ASN cc_start: 0.8320 (t0) cc_final: 0.7648 (t0) REVERT: C 813 TYR cc_start: 0.7721 (t80) cc_final: 0.7409 (t80) REVERT: C 952 LEU cc_start: 0.9291 (tp) cc_final: 0.8875 (tp) REVERT: C 957 LYS cc_start: 0.8523 (ttpp) cc_final: 0.8165 (ttpp) REVERT: C 1008 LEU cc_start: 0.8695 (OUTLIER) cc_final: 0.8388 (mt) REVERT: C 1016 SER cc_start: 0.8399 (OUTLIER) cc_final: 0.7837 (p) REVERT: C 1067 GLU cc_start: 0.8316 (tp30) cc_final: 0.7300 (tt0) REVERT: C 1106 MET cc_start: 0.8980 (mmm) cc_final: 0.8736 (tpp) REVERT: C 1212 LYS cc_start: 0.8353 (ttmm) cc_final: 0.8089 (ttmt) REVERT: C 1250 GLU cc_start: 0.8750 (mt-10) cc_final: 0.8026 (mt-10) REVERT: C 1262 CYS cc_start: 0.9162 (m) cc_final: 0.8931 (m) REVERT: C 1268 THR cc_start: 0.8870 (p) cc_final: 0.8545 (p) REVERT: C 1283 ASP cc_start: 0.8065 (p0) cc_final: 0.7837 (p0) REVERT: C 1296 ASP cc_start: 0.8362 (t0) cc_final: 0.7820 (m-30) REVERT: C 1312 GLU cc_start: 0.7535 (mp0) cc_final: 0.6739 (mp0) REVERT: C 1330 LEU cc_start: 0.8450 (mt) cc_final: 0.8025 (mp) REVERT: D 78 ILE cc_start: 0.7477 (mt) cc_final: 0.7272 (mp) REVERT: D 91 MET cc_start: 0.9021 (mtp) cc_final: 0.8792 (mtp) REVERT: D 157 MET cc_start: 0.8600 (mmm) cc_final: 0.8114 (tpp) REVERT: D 438 GLN cc_start: 0.7625 (tt0) cc_final: 0.7126 (tt0) REVERT: D 456 GLU cc_start: 0.7742 (tp30) cc_final: 0.7291 (tp30) REVERT: D 462 GLN cc_start: 0.7355 (tm-30) cc_final: 0.6774 (tm-30) REVERT: D 583 ARG cc_start: 0.7944 (mmm160) cc_final: 0.6886 (ptp-170) REVERT: D 605 ASN cc_start: 0.8737 (OUTLIER) cc_final: 0.8348 (m-40) REVERT: D 640 HIS cc_start: 0.7654 (m90) cc_final: 0.7350 (m90) REVERT: D 753 ASP cc_start: 0.8303 (t0) cc_final: 0.7789 (t0) REVERT: D 757 LEU cc_start: 0.8545 (mm) cc_final: 0.8240 (mm) REVERT: D 760 MET cc_start: 0.7370 (OUTLIER) cc_final: 0.7068 (mmt) REVERT: D 777 GLU cc_start: 0.8211 (tm-30) cc_final: 0.7833 (tm-30) REVERT: D 954 ASP cc_start: 0.7736 (t0) cc_final: 0.7354 (t0) REVERT: D 1006 MET cc_start: 0.7663 (tpp) cc_final: 0.7376 (mmm) REVERT: D 1011 MET cc_start: 0.8871 (mtp) cc_final: 0.8310 (mtm) REVERT: D 1015 ILE cc_start: 0.7853 (pt) cc_final: 0.7106 (mt) REVERT: D 1020 LEU cc_start: 0.8127 (OUTLIER) cc_final: 0.7577 (mm) REVERT: D 1069 ARG cc_start: 0.4052 (mmm160) cc_final: 0.3136 (mtp-110) REVERT: D 1075 TYR cc_start: 0.7800 (m-80) cc_final: 0.6939 (m-80) REVERT: D 1088 LEU cc_start: 0.8210 (mt) cc_final: 0.7725 (mt) REVERT: D 1101 ARG cc_start: 0.8028 (mtm110) cc_final: 0.6836 (ttt180) REVERT: D 1126 GLU cc_start: 0.8923 (mm-30) cc_final: 0.8202 (mm-30) REVERT: D 1129 ARG cc_start: 0.8326 (mtp85) cc_final: 0.8022 (mtp-110) REVERT: D 1138 GLU cc_start: 0.8314 (pt0) cc_final: 0.7975 (pt0) REVERT: D 1150 MET cc_start: 0.7196 (tpp) cc_final: 0.6662 (tpp) REVERT: D 1153 PHE cc_start: 0.6931 (t80) cc_final: 0.6465 (t80) REVERT: D 1205 TYR cc_start: 0.9013 (m-80) cc_final: 0.8715 (m-10) REVERT: D 1232 TRP cc_start: 0.9273 (m-10) cc_final: 0.8900 (m-10) REVERT: D 1280 LYS cc_start: 0.8039 (mtpp) cc_final: 0.7370 (mptt) REVERT: D 1333 MET cc_start: 0.9155 (tpt) cc_final: 0.8749 (tpt) REVERT: D 1334 GLU cc_start: 0.8066 (mm-30) cc_final: 0.6957 (mt-10) REVERT: D 1362 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8695 (mm) REVERT: Y 33 GLU cc_start: 0.4696 (OUTLIER) cc_final: 0.3626 (tt0) REVERT: Y 122 LYS cc_start: 0.7487 (OUTLIER) cc_final: 0.6736 (mtpt) REVERT: Y 157 MET cc_start: 0.7744 (ttm) cc_final: 0.7322 (tmm) REVERT: Y 171 MET cc_start: 0.8726 (mmm) cc_final: 0.8446 (mmm) REVERT: Y 181 GLN cc_start: 0.8749 (tp40) cc_final: 0.8086 (tt0) REVERT: Y 415 LYS cc_start: 0.9099 (ttpp) cc_final: 0.8564 (ttpp) REVERT: Y 418 ASP cc_start: 0.8641 (t0) cc_final: 0.8152 (t0) REVERT: Y 439 LYS cc_start: 0.9482 (ttmt) cc_final: 0.9077 (ttpp) REVERT: Y 504 GLU cc_start: 0.8437 (tp30) cc_final: 0.7336 (tp30) REVERT: Y 520 ASP cc_start: 0.9113 (t0) cc_final: 0.8782 (t0) REVERT: Y 538 ASP cc_start: 0.7099 (t0) cc_final: 0.6554 (t0) REVERT: Y 543 GLN cc_start: 0.7955 (tm-30) cc_final: 0.7566 (tp-100) REVERT: Y 563 ASP cc_start: 0.8154 (t0) cc_final: 0.7886 (t0) REVERT: Y 577 GLU cc_start: 0.9042 (tp30) cc_final: 0.8377 (tp30) REVERT: Y 580 GLU cc_start: 0.8704 (OUTLIER) cc_final: 0.8161 (tm-30) REVERT: Y 614 ASP cc_start: 0.8880 (t0) cc_final: 0.8461 (t0) REVERT: Y 637 ASN cc_start: 0.8158 (t0) cc_final: 0.7392 (t0) REVERT: Y 644 LEU cc_start: 0.8755 (pp) cc_final: 0.8420 (pp) REVERT: Y 646 VAL cc_start: 0.9351 (m) cc_final: 0.8928 (p) REVERT: Y 694 ASN cc_start: 0.9332 (p0) cc_final: 0.8671 (p0) REVERT: Y 769 ASP cc_start: 0.8522 (OUTLIER) cc_final: 0.6722 (p0) REVERT: Y 803 ASN cc_start: 0.7725 (p0) cc_final: 0.6764 (p0) REVERT: Y 820 MET cc_start: 0.4535 (mpp) cc_final: 0.4272 (mpp) REVERT: Y 862 GLU cc_start: 0.7231 (tt0) cc_final: 0.6826 (tt0) REVERT: Y 880 PHE cc_start: 0.8013 (t80) cc_final: 0.7760 (t80) REVERT: Y 932 GLU cc_start: 0.7248 (tm-30) cc_final: 0.7007 (tm-30) REVERT: Y 945 ASN cc_start: 0.6831 (p0) cc_final: 0.6578 (p0) REVERT: Y 962 GLU cc_start: 0.8713 (tp30) cc_final: 0.8208 (tp30) REVERT: Y 965 HIS cc_start: 0.3468 (m-70) cc_final: 0.1902 (p90) REVERT: Y 966 TYR cc_start: 0.6871 (OUTLIER) cc_final: 0.6190 (m-10) REVERT: Y 1006 MET cc_start: 0.8979 (mmm) cc_final: 0.8599 (mmm) REVERT: Y 1025 LYS cc_start: 0.8848 (mttt) cc_final: 0.8489 (mmmm) REVERT: Y 1067 GLU cc_start: 0.5571 (mt-10) cc_final: 0.5131 (pt0) REVERT: Y 1106 MET cc_start: 0.8519 (mtm) cc_final: 0.8163 (mtm) REVERT: Y 1159 ARG cc_start: 0.8006 (mmm-85) cc_final: 0.7633 (mmp80) REVERT: Y 1181 MET cc_start: 0.8114 (ppp) cc_final: 0.7071 (ppp) REVERT: Y 1190 ASN cc_start: 0.8652 (OUTLIER) cc_final: 0.7946 (t0) REVERT: Y 1241 ASP cc_start: 0.8211 (t0) cc_final: 0.7799 (t0) REVERT: Y 1312 GLU cc_start: 0.8350 (pt0) cc_final: 0.8122 (pt0) REVERT: Y 1366 MET cc_start: 0.7664 (mtt) cc_final: 0.7263 (mtt) REVERT: Z 30 GLU cc_start: 0.8717 (tt0) cc_final: 0.8329 (mm-30) REVERT: Z 31 MET cc_start: 0.9059 (ttt) cc_final: 0.8842 (ttt) REVERT: Z 122 LYS cc_start: 0.8922 (mppt) cc_final: 0.8592 (mmtm) REVERT: Z 257 ASN cc_start: 0.7551 (t0) cc_final: 0.7187 (p0) REVERT: Z 275 SER cc_start: 0.9530 (t) cc_final: 0.9100 (p) REVERT: Z 284 MET cc_start: 0.8163 (mtp) cc_final: 0.7939 (mtp) REVERT: Z 293 LYS cc_start: 0.8935 (mtpt) cc_final: 0.8473 (ttpt) REVERT: Z 294 GLU cc_start: 0.8170 (tt0) cc_final: 0.7250 (tp30) REVERT: Z 342 ASP cc_start: 0.7285 (t0) cc_final: 0.6541 (p0) REVERT: Z 355 LEU cc_start: 0.8014 (OUTLIER) cc_final: 0.7795 (pp) REVERT: Z 415 LYS cc_start: 0.8701 (tmtt) cc_final: 0.8080 (tptt) REVERT: Z 511 GLU cc_start: 0.8894 (tt0) cc_final: 0.8507 (tt0) REVERT: Z 592 GLU cc_start: 0.8059 (pm20) cc_final: 0.7573 (tp30) REVERT: Z 620 ASN cc_start: 0.8346 (t0) cc_final: 0.7432 (t0) REVERT: Z 627 ILE cc_start: 0.8212 (OUTLIER) cc_final: 0.7828 (mt) REVERT: Z 637 ASN cc_start: 0.8839 (t0) cc_final: 0.8560 (t0) REVERT: Z 682 ARG cc_start: 0.8188 (tpp80) cc_final: 0.7852 (ttm-80) REVERT: Z 777 GLU cc_start: 0.8536 (tt0) cc_final: 0.7805 (pt0) REVERT: Z 786 LEU cc_start: 0.8377 (mt) cc_final: 0.8098 (mt) REVERT: Z 859 GLU cc_start: 0.7756 (mp0) cc_final: 0.7179 (mp0) REVERT: Z 885 PHE cc_start: 0.8667 (m-80) cc_final: 0.8211 (m-80) REVERT: Z 895 VAL cc_start: 0.8515 (t) cc_final: 0.8248 (t) REVERT: Z 958 ARG cc_start: 0.8679 (mtm110) cc_final: 0.8346 (mtm110) REVERT: Z 1043 GLU cc_start: 0.7405 (tm-30) cc_final: 0.7172 (tm-30) REVERT: Z 1047 LEU cc_start: 0.8687 (pp) cc_final: 0.8362 (pp) REVERT: Z 1112 ASP cc_start: 0.8994 (OUTLIER) cc_final: 0.7968 (p0) REVERT: Z 1158 GLU cc_start: 0.8016 (tp30) cc_final: 0.6793 (tp30) REVERT: Z 1200 LEU cc_start: 0.8591 (mt) cc_final: 0.8246 (mp) REVERT: Z 1206 ASP cc_start: 0.8693 (t0) cc_final: 0.7831 (t0) REVERT: Z 1299 THR cc_start: 0.9025 (OUTLIER) cc_final: 0.8746 (p) REVERT: Z 1312 GLU cc_start: 0.7620 (mp0) cc_final: 0.6955 (mp0) REVERT: Z 1333 MET cc_start: 0.9114 (tpp) cc_final: 0.8778 (tpp) REVERT: Z 1334 GLU cc_start: 0.8519 (mm-30) cc_final: 0.8114 (mm-30) REVERT: Z 1338 LYS cc_start: 0.8510 (mtpt) cc_final: 0.8284 (mtpp) REVERT: Z 1368 PHE cc_start: 0.7568 (OUTLIER) cc_final: 0.6871 (m-10) outliers start: 577 outliers final: 487 residues processed: 3046 average time/residue: 0.8911 time to fit residues: 4704.7068 Evaluate side-chains 3189 residues out of total 10859 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 530 poor density : 2659 time to evaluate : 8.451 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain x residue 3 LEU Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 29 VAL Chi-restraints excluded: chain x residue 52 LEU Chi-restraints excluded: chain x residue 58 LEU Chi-restraints excluded: chain x residue 73 LEU Chi-restraints excluded: chain x residue 76 VAL Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 126 GLU Chi-restraints excluded: chain x residue 144 LEU Chi-restraints excluded: chain x residue 157 VAL Chi-restraints excluded: chain x residue 167 ILE Chi-restraints excluded: chain x residue 181 VAL Chi-restraints excluded: chain x residue 198 ASN Chi-restraints excluded: chain x residue 203 LEU Chi-restraints excluded: chain x residue 210 ILE Chi-restraints excluded: chain x residue 225 LEU Chi-restraints excluded: chain x residue 246 ASP Chi-restraints excluded: chain x residue 254 LEU Chi-restraints excluded: chain x residue 268 LEU Chi-restraints excluded: chain h residue 17 SER Chi-restraints excluded: chain h residue 34 ILE Chi-restraints excluded: chain h residue 46 LEU Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain h residue 76 VAL Chi-restraints excluded: chain h residue 95 LEU Chi-restraints excluded: chain h residue 119 LEU Chi-restraints excluded: chain h residue 153 MET Chi-restraints excluded: chain h residue 155 LEU Chi-restraints excluded: chain h residue 158 LEU Chi-restraints excluded: chain h residue 161 SER Chi-restraints excluded: chain h residue 212 SER Chi-restraints excluded: chain h residue 231 LEU Chi-restraints excluded: chain h residue 247 VAL Chi-restraints excluded: chain h residue 252 THR Chi-restraints excluded: chain h residue 289 THR Chi-restraints excluded: chain I residue 14 HIS Chi-restraints excluded: chain I residue 54 HIS Chi-restraints excluded: chain I residue 79 ASN Chi-restraints excluded: chain I residue 93 THR Chi-restraints excluded: chain I residue 163 GLU Chi-restraints excluded: chain I residue 175 ILE Chi-restraints excluded: chain I residue 237 LEU Chi-restraints excluded: chain I residue 241 LEU Chi-restraints excluded: chain I residue 260 SER Chi-restraints excluded: chain I residue 286 VAL Chi-restraints excluded: chain I residue 289 THR Chi-restraints excluded: chain I residue 292 ASP Chi-restraints excluded: chain I residue 297 ASN Chi-restraints excluded: chain H residue 2228 VAL Chi-restraints excluded: chain n residue 70 LEU Chi-restraints excluded: chain n residue 85 VAL Chi-restraints excluded: chain n residue 87 THR Chi-restraints excluded: chain n residue 109 CYS Chi-restraints excluded: chain n residue 134 LEU Chi-restraints excluded: chain n residue 138 VAL Chi-restraints excluded: chain n residue 176 THR Chi-restraints excluded: chain n residue 216 MET Chi-restraints excluded: chain n residue 275 LEU Chi-restraints excluded: chain n residue 290 VAL Chi-restraints excluded: chain o residue 38 LEU Chi-restraints excluded: chain o residue 54 HIS Chi-restraints excluded: chain o residue 95 LEU Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain o residue 134 LEU Chi-restraints excluded: chain o residue 157 SER Chi-restraints excluded: chain o residue 161 SER Chi-restraints excluded: chain o residue 175 ILE Chi-restraints excluded: chain o residue 226 ASP Chi-restraints excluded: chain o residue 259 VAL Chi-restraints excluded: chain o residue 262 ASP Chi-restraints excluded: chain o residue 280 ASP Chi-restraints excluded: chain o residue 289 THR Chi-restraints excluded: chain o residue 296 ASP Chi-restraints excluded: chain g residue 188 ILE Chi-restraints excluded: chain g residue 190 VAL Chi-restraints excluded: chain g residue 204 VAL Chi-restraints excluded: chain g residue 209 ILE Chi-restraints excluded: chain g residue 235 ILE Chi-restraints excluded: chain g residue 247 VAL Chi-restraints excluded: chain g residue 251 LEU Chi-restraints excluded: chain g residue 285 ASP Chi-restraints excluded: chain m residue 18 ASN Chi-restraints excluded: chain m residue 35 VAL Chi-restraints excluded: chain m residue 38 LEU Chi-restraints excluded: chain m residue 59 PHE Chi-restraints excluded: chain m residue 101 LEU Chi-restraints excluded: chain m residue 166 MET Chi-restraints excluded: chain m residue 170 ASP Chi-restraints excluded: chain m residue 178 THR Chi-restraints excluded: chain m residue 190 VAL Chi-restraints excluded: chain m residue 245 THR Chi-restraints excluded: chain m residue 247 VAL Chi-restraints excluded: chain m residue 254 CYS Chi-restraints excluded: chain m residue 281 VAL Chi-restraints excluded: chain M residue 2 GLU Chi-restraints excluded: chain M residue 18 ASP Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain M residue 32 LEU Chi-restraints excluded: chain M residue 43 VAL Chi-restraints excluded: chain M residue 64 ASP Chi-restraints excluded: chain M residue 122 VAL Chi-restraints excluded: chain M residue 123 ARG Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain M residue 146 THR Chi-restraints excluded: chain M residue 163 PHE Chi-restraints excluded: chain M residue 341 LEU Chi-restraints excluded: chain M residue 361 ILE Chi-restraints excluded: chain M residue 364 GLU Chi-restraints excluded: chain M residue 371 VAL Chi-restraints excluded: chain M residue 482 ARG Chi-restraints excluded: chain M residue 504 VAL Chi-restraints excluded: chain M residue 520 VAL Chi-restraints excluded: chain M residue 535 LEU Chi-restraints excluded: chain M residue 545 VAL Chi-restraints excluded: chain N residue 12 VAL Chi-restraints excluded: chain N residue 35 LEU Chi-restraints excluded: chain N residue 72 VAL Chi-restraints excluded: chain N residue 77 GLU Chi-restraints excluded: chain O residue 12 VAL Chi-restraints excluded: chain O residue 24 LEU Chi-restraints excluded: chain O residue 35 LEU Chi-restraints excluded: chain O residue 68 LEU Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 20 LEU Chi-restraints excluded: chain 1 residue 50 THR Chi-restraints excluded: chain 1 residue 60 LEU Chi-restraints excluded: chain 1 residue 145 VAL Chi-restraints excluded: chain 1 residue 157 VAL Chi-restraints excluded: chain 1 residue 174 VAL Chi-restraints excluded: chain 1 residue 178 MET Chi-restraints excluded: chain 1 residue 194 THR Chi-restraints excluded: chain 1 residue 225 LEU Chi-restraints excluded: chain 1 residue 253 ILE Chi-restraints excluded: chain 1 residue 272 ILE Chi-restraints excluded: chain 1 residue 276 ASP Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain R residue 48 THR Chi-restraints excluded: chain R residue 55 ASN Chi-restraints excluded: chain R residue 62 LEU Chi-restraints excluded: chain R residue 65 LEU Chi-restraints excluded: chain S residue 25 VAL Chi-restraints excluded: chain S residue 37 HIS Chi-restraints excluded: chain S residue 50 MET Chi-restraints excluded: chain S residue 73 THR Chi-restraints excluded: chain T residue 73 THR Chi-restraints excluded: chain i residue 62 LEU Chi-restraints excluded: chain i residue 64 LEU Chi-restraints excluded: chain i residue 65 LEU Chi-restraints excluded: chain i residue 67 MET Chi-restraints excluded: chain i residue 70 VAL Chi-restraints excluded: chain j residue 65 LEU Chi-restraints excluded: chain a residue 88 THR Chi-restraints excluded: chain a residue 95 VAL Chi-restraints excluded: chain a residue 111 GLN Chi-restraints excluded: chain a residue 148 LEU Chi-restraints excluded: chain a residue 160 VAL Chi-restraints excluded: chain a residue 229 LEU Chi-restraints excluded: chain a residue 230 LEU Chi-restraints excluded: chain a residue 255 LEU Chi-restraints excluded: chain a residue 272 VAL Chi-restraints excluded: chain a residue 295 THR Chi-restraints excluded: chain a residue 324 ASP Chi-restraints excluded: chain a residue 358 ASP Chi-restraints excluded: chain a residue 375 VAL Chi-restraints excluded: chain a residue 404 ASP Chi-restraints excluded: chain a residue 412 SER Chi-restraints excluded: chain a residue 417 ASN Chi-restraints excluded: chain a residue 419 THR Chi-restraints excluded: chain a residue 426 THR Chi-restraints excluded: chain a residue 440 ILE Chi-restraints excluded: chain a residue 495 ILE Chi-restraints excluded: chain a residue 501 VAL Chi-restraints excluded: chain a residue 515 ASP Chi-restraints excluded: chain a residue 518 VAL Chi-restraints excluded: chain a residue 552 CYS Chi-restraints excluded: chain a residue 553 THR Chi-restraints excluded: chain a residue 584 LEU Chi-restraints excluded: chain a residue 594 LEU Chi-restraints excluded: chain a residue 602 THR Chi-restraints excluded: chain a residue 603 SER Chi-restraints excluded: chain a residue 609 LEU Chi-restraints excluded: chain a residue 612 LEU Chi-restraints excluded: chain a residue 613 VAL Chi-restraints excluded: chain a residue 703 LEU Chi-restraints excluded: chain a residue 730 VAL Chi-restraints excluded: chain a residue 761 ASP Chi-restraints excluded: chain a residue 763 ASP Chi-restraints excluded: chain a residue 783 VAL Chi-restraints excluded: chain a residue 787 CYS Chi-restraints excluded: chain a residue 800 LEU Chi-restraints excluded: chain a residue 820 MET Chi-restraints excluded: chain a residue 857 LEU Chi-restraints excluded: chain a residue 924 VAL Chi-restraints excluded: chain a residue 935 LEU Chi-restraints excluded: chain a residue 937 VAL Chi-restraints excluded: chain a residue 941 ARG Chi-restraints excluded: chain a residue 960 VAL Chi-restraints excluded: chain a residue 989 SER Chi-restraints excluded: chain a residue 1008 LEU Chi-restraints excluded: chain a residue 1019 SER Chi-restraints excluded: chain a residue 1093 ASN Chi-restraints excluded: chain a residue 1095 CYS Chi-restraints excluded: chain a residue 1100 ASN Chi-restraints excluded: chain a residue 1113 LEU Chi-restraints excluded: chain a residue 1147 THR Chi-restraints excluded: chain a residue 1148 ILE Chi-restraints excluded: chain a residue 1153 PHE Chi-restraints excluded: chain a residue 1164 THR Chi-restraints excluded: chain a residue 1173 GLU Chi-restraints excluded: chain a residue 1179 VAL Chi-restraints excluded: chain a residue 1224 THR Chi-restraints excluded: chain a residue 1251 ARG Chi-restraints excluded: chain a residue 1254 TYR Chi-restraints excluded: chain a residue 1260 SER Chi-restraints excluded: chain a residue 1303 CYS Chi-restraints excluded: chain a residue 1307 THR Chi-restraints excluded: chain a residue 1310 LEU Chi-restraints excluded: chain a residue 1328 THR Chi-restraints excluded: chain a residue 1362 LEU Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 46 TYR Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 71 LEU Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 161 LEU Chi-restraints excluded: chain A residue 193 VAL Chi-restraints excluded: chain A residue 454 LEU Chi-restraints excluded: chain A residue 512 MET Chi-restraints excluded: chain A residue 556 ILE Chi-restraints excluded: chain A residue 593 THR Chi-restraints excluded: chain A residue 598 LYS Chi-restraints excluded: chain A residue 601 VAL Chi-restraints excluded: chain A residue 609 LEU Chi-restraints excluded: chain A residue 670 LEU Chi-restraints excluded: chain A residue 671 LEU Chi-restraints excluded: chain A residue 683 LEU Chi-restraints excluded: chain A residue 730 VAL Chi-restraints excluded: chain A residue 732 VAL Chi-restraints excluded: chain A residue 768 VAL Chi-restraints excluded: chain A residue 892 VAL Chi-restraints excluded: chain A residue 907 LEU Chi-restraints excluded: chain A residue 911 ILE Chi-restraints excluded: chain A residue 921 CYS Chi-restraints excluded: chain A residue 948 ILE Chi-restraints excluded: chain A residue 997 THR Chi-restraints excluded: chain A residue 1001 VAL Chi-restraints excluded: chain A residue 1044 VAL Chi-restraints excluded: chain A residue 1070 ASP Chi-restraints excluded: chain A residue 1106 MET Chi-restraints excluded: chain A residue 1173 GLU Chi-restraints excluded: chain A residue 1176 LEU Chi-restraints excluded: chain A residue 1200 LEU Chi-restraints excluded: chain A residue 1270 GLU Chi-restraints excluded: chain A residue 1272 ILE Chi-restraints excluded: chain A residue 1366 MET Chi-restraints excluded: chain B residue 31 MET Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 53 ILE Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 82 ASP Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 92 LEU Chi-restraints excluded: chain B residue 97 VAL Chi-restraints excluded: chain B residue 135 CYS Chi-restraints excluded: chain B residue 252 ASP Chi-restraints excluded: chain B residue 262 THR Chi-restraints excluded: chain B residue 274 VAL Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 307 LEU Chi-restraints excluded: chain B residue 317 SER Chi-restraints excluded: chain B residue 346 GLN Chi-restraints excluded: chain B residue 386 GLU Chi-restraints excluded: chain B residue 397 VAL Chi-restraints excluded: chain B residue 411 GLU Chi-restraints excluded: chain B residue 414 VAL Chi-restraints excluded: chain B residue 434 ASP Chi-restraints excluded: chain B residue 440 ILE Chi-restraints excluded: chain B residue 446 LEU Chi-restraints excluded: chain B residue 466 GLU Chi-restraints excluded: chain B residue 517 VAL Chi-restraints excluded: chain B residue 518 VAL Chi-restraints excluded: chain B residue 531 THR Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 548 THR Chi-restraints excluded: chain B residue 553 THR Chi-restraints excluded: chain B residue 640 HIS Chi-restraints excluded: chain B residue 645 LEU Chi-restraints excluded: chain B residue 678 VAL Chi-restraints excluded: chain B residue 698 LEU Chi-restraints excluded: chain B residue 703 LEU Chi-restraints excluded: chain B residue 744 ILE Chi-restraints excluded: chain B residue 804 LEU Chi-restraints excluded: chain B residue 809 VAL Chi-restraints excluded: chain B residue 818 LEU Chi-restraints excluded: chain B residue 844 ASP Chi-restraints excluded: chain B residue 893 LEU Chi-restraints excluded: chain B residue 937 VAL Chi-restraints excluded: chain B residue 987 LEU Chi-restraints excluded: chain B residue 997 THR Chi-restraints excluded: chain B residue 1020 LEU Chi-restraints excluded: chain B residue 1034 LEU Chi-restraints excluded: chain B residue 1048 LEU Chi-restraints excluded: chain B residue 1056 SER Chi-restraints excluded: chain B residue 1063 ILE Chi-restraints excluded: chain B residue 1064 VAL Chi-restraints excluded: chain B residue 1181 MET Chi-restraints excluded: chain B residue 1228 THR Chi-restraints excluded: chain B residue 1257 LYS Chi-restraints excluded: chain B residue 1268 THR Chi-restraints excluded: chain B residue 1286 LEU Chi-restraints excluded: chain B residue 1298 ASP Chi-restraints excluded: chain B residue 1318 THR Chi-restraints excluded: chain B residue 1326 SER Chi-restraints excluded: chain B residue 1327 THR Chi-restraints excluded: chain B residue 1360 ILE Chi-restraints excluded: chain B residue 1367 LEU Chi-restraints excluded: chain C residue 1 MET Chi-restraints excluded: chain C residue 56 THR Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain C residue 126 THR Chi-restraints excluded: chain C residue 176 ILE Chi-restraints excluded: chain C residue 222 LYS Chi-restraints excluded: chain C residue 257 ASN Chi-restraints excluded: chain C residue 263 THR Chi-restraints excluded: chain C residue 270 SER Chi-restraints excluded: chain C residue 272 VAL Chi-restraints excluded: chain C residue 344 LEU Chi-restraints excluded: chain C residue 357 MET Chi-restraints excluded: chain C residue 375 VAL Chi-restraints excluded: chain C residue 388 ASN Chi-restraints excluded: chain C residue 441 ASP Chi-restraints excluded: chain C residue 515 ASP Chi-restraints excluded: chain C residue 517 VAL Chi-restraints excluded: chain C residue 518 VAL Chi-restraints excluded: chain C residue 538 ASP Chi-restraints excluded: chain C residue 573 LEU Chi-restraints excluded: chain C residue 602 THR Chi-restraints excluded: chain C residue 640 HIS Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 659 GLU Chi-restraints excluded: chain C residue 661 LEU Chi-restraints excluded: chain C residue 683 LEU Chi-restraints excluded: chain C residue 687 ILE Chi-restraints excluded: chain C residue 704 SER Chi-restraints excluded: chain C residue 735 ASP Chi-restraints excluded: chain C residue 752 SER Chi-restraints excluded: chain C residue 754 VAL Chi-restraints excluded: chain C residue 777 GLU Chi-restraints excluded: chain C residue 786 LEU Chi-restraints excluded: chain C residue 800 LEU Chi-restraints excluded: chain C residue 804 LEU Chi-restraints excluded: chain C residue 870 THR Chi-restraints excluded: chain C residue 886 VAL Chi-restraints excluded: chain C residue 924 VAL Chi-restraints excluded: chain C residue 925 THR Chi-restraints excluded: chain C residue 970 ASP Chi-restraints excluded: chain C residue 975 LEU Chi-restraints excluded: chain C residue 997 THR Chi-restraints excluded: chain C residue 1001 VAL Chi-restraints excluded: chain C residue 1008 LEU Chi-restraints excluded: chain C residue 1016 SER Chi-restraints excluded: chain C residue 1035 THR Chi-restraints excluded: chain C residue 1044 VAL Chi-restraints excluded: chain C residue 1047 LEU Chi-restraints excluded: chain C residue 1058 ILE Chi-restraints excluded: chain C residue 1086 MET Chi-restraints excluded: chain C residue 1094 THR Chi-restraints excluded: chain C residue 1100 ASN Chi-restraints excluded: chain C residue 1131 ILE Chi-restraints excluded: chain C residue 1150 MET Chi-restraints excluded: chain C residue 1164 THR Chi-restraints excluded: chain C residue 1198 CYS Chi-restraints excluded: chain C residue 1249 ARG Chi-restraints excluded: chain C residue 1272 ILE Chi-restraints excluded: chain C residue 1280 LYS Chi-restraints excluded: chain C residue 1297 THR Chi-restraints excluded: chain D residue 82 ASP Chi-restraints excluded: chain D residue 86 LEU Chi-restraints excluded: chain D residue 88 THR Chi-restraints excluded: chain D residue 182 THR Chi-restraints excluded: chain D residue 183 LEU Chi-restraints excluded: chain D residue 184 LEU Chi-restraints excluded: chain D residue 233 THR Chi-restraints excluded: chain D residue 302 TYR Chi-restraints excluded: chain D residue 322 LEU Chi-restraints excluded: chain D residue 388 ASN Chi-restraints excluded: chain D residue 389 VAL Chi-restraints excluded: chain D residue 401 LEU Chi-restraints excluded: chain D residue 414 VAL Chi-restraints excluded: chain D residue 440 ILE Chi-restraints excluded: chain D residue 515 ASP Chi-restraints excluded: chain D residue 518 VAL Chi-restraints excluded: chain D residue 519 THR Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 527 ILE Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 545 ASN Chi-restraints excluded: chain D residue 602 THR Chi-restraints excluded: chain D residue 605 ASN Chi-restraints excluded: chain D residue 629 THR Chi-restraints excluded: chain D residue 685 THR Chi-restraints excluded: chain D residue 751 VAL Chi-restraints excluded: chain D residue 754 VAL Chi-restraints excluded: chain D residue 760 MET Chi-restraints excluded: chain D residue 873 LEU Chi-restraints excluded: chain D residue 883 VAL Chi-restraints excluded: chain D residue 909 ASP Chi-restraints excluded: chain D residue 914 GLN Chi-restraints excluded: chain D residue 934 SER Chi-restraints excluded: chain D residue 935 LEU Chi-restraints excluded: chain D residue 1007 THR Chi-restraints excluded: chain D residue 1008 LEU Chi-restraints excluded: chain D residue 1020 LEU Chi-restraints excluded: chain D residue 1058 ILE Chi-restraints excluded: chain D residue 1063 ILE Chi-restraints excluded: chain D residue 1203 ASP Chi-restraints excluded: chain D residue 1254 TYR Chi-restraints excluded: chain D residue 1286 LEU Chi-restraints excluded: chain D residue 1296 ASP Chi-restraints excluded: chain D residue 1303 CYS Chi-restraints excluded: chain D residue 1325 LEU Chi-restraints excluded: chain D residue 1326 SER Chi-restraints excluded: chain D residue 1362 LEU Chi-restraints excluded: chain Y residue 33 GLU Chi-restraints excluded: chain Y residue 56 THR Chi-restraints excluded: chain Y residue 64 VAL Chi-restraints excluded: chain Y residue 71 LEU Chi-restraints excluded: chain Y residue 82 ASP Chi-restraints excluded: chain Y residue 106 LEU Chi-restraints excluded: chain Y residue 122 LYS Chi-restraints excluded: chain Y residue 142 THR Chi-restraints excluded: chain Y residue 176 ILE Chi-restraints excluded: chain Y residue 224 LEU Chi-restraints excluded: chain Y residue 229 LEU Chi-restraints excluded: chain Y residue 286 LEU Chi-restraints excluded: chain Y residue 292 THR Chi-restraints excluded: chain Y residue 366 THR Chi-restraints excluded: chain Y residue 434 ASP Chi-restraints excluded: chain Y residue 440 ILE Chi-restraints excluded: chain Y residue 517 VAL Chi-restraints excluded: chain Y residue 531 THR Chi-restraints excluded: chain Y residue 580 GLU Chi-restraints excluded: chain Y residue 618 HIS Chi-restraints excluded: chain Y residue 629 THR Chi-restraints excluded: chain Y residue 715 LEU Chi-restraints excluded: chain Y residue 720 VAL Chi-restraints excluded: chain Y residue 732 VAL Chi-restraints excluded: chain Y residue 735 ASP Chi-restraints excluded: chain Y residue 769 ASP Chi-restraints excluded: chain Y residue 806 THR Chi-restraints excluded: chain Y residue 860 LEU Chi-restraints excluded: chain Y residue 872 LEU Chi-restraints excluded: chain Y residue 886 VAL Chi-restraints excluded: chain Y residue 907 LEU Chi-restraints excluded: chain Y residue 931 ILE Chi-restraints excluded: chain Y residue 966 TYR Chi-restraints excluded: chain Y residue 975 LEU Chi-restraints excluded: chain Y residue 1001 VAL Chi-restraints excluded: chain Y residue 1018 VAL Chi-restraints excluded: chain Y residue 1040 ASP Chi-restraints excluded: chain Y residue 1044 VAL Chi-restraints excluded: chain Y residue 1046 MET Chi-restraints excluded: chain Y residue 1047 LEU Chi-restraints excluded: chain Y residue 1084 VAL Chi-restraints excluded: chain Y residue 1095 CYS Chi-restraints excluded: chain Y residue 1100 ASN Chi-restraints excluded: chain Y residue 1145 THR Chi-restraints excluded: chain Y residue 1157 SER Chi-restraints excluded: chain Y residue 1177 THR Chi-restraints excluded: chain Y residue 1190 ASN Chi-restraints excluded: chain Y residue 1326 SER Chi-restraints excluded: chain Y residue 1335 THR Chi-restraints excluded: chain Y residue 1337 LEU Chi-restraints excluded: chain Y residue 1360 ILE Chi-restraints excluded: chain Z residue 19 PHE Chi-restraints excluded: chain Z residue 86 LEU Chi-restraints excluded: chain Z residue 92 LEU Chi-restraints excluded: chain Z residue 116 VAL Chi-restraints excluded: chain Z residue 125 ILE Chi-restraints excluded: chain Z residue 151 ILE Chi-restraints excluded: chain Z residue 161 LEU Chi-restraints excluded: chain Z residue 270 SER Chi-restraints excluded: chain Z residue 272 VAL Chi-restraints excluded: chain Z residue 344 LEU Chi-restraints excluded: chain Z residue 355 LEU Chi-restraints excluded: chain Z residue 358 ASP Chi-restraints excluded: chain Z residue 519 THR Chi-restraints excluded: chain Z residue 528 THR Chi-restraints excluded: chain Z residue 531 THR Chi-restraints excluded: chain Z residue 548 THR Chi-restraints excluded: chain Z residue 600 THR Chi-restraints excluded: chain Z residue 609 LEU Chi-restraints excluded: chain Z residue 627 ILE Chi-restraints excluded: chain Z residue 670 LEU Chi-restraints excluded: chain Z residue 672 PHE Chi-restraints excluded: chain Z residue 704 SER Chi-restraints excluded: chain Z residue 720 VAL Chi-restraints excluded: chain Z residue 753 ASP Chi-restraints excluded: chain Z residue 767 PHE Chi-restraints excluded: chain Z residue 774 THR Chi-restraints excluded: chain Z residue 802 LEU Chi-restraints excluded: chain Z residue 804 LEU Chi-restraints excluded: chain Z residue 864 VAL Chi-restraints excluded: chain Z residue 890 VAL Chi-restraints excluded: chain Z residue 900 ASP Chi-restraints excluded: chain Z residue 911 ILE Chi-restraints excluded: chain Z residue 1001 VAL Chi-restraints excluded: chain Z residue 1005 VAL Chi-restraints excluded: chain Z residue 1019 SER Chi-restraints excluded: chain Z residue 1034 LEU Chi-restraints excluded: chain Z residue 1045 ASP Chi-restraints excluded: chain Z residue 1048 LEU Chi-restraints excluded: chain Z residue 1077 VAL Chi-restraints excluded: chain Z residue 1099 VAL Chi-restraints excluded: chain Z residue 1112 ASP Chi-restraints excluded: chain Z residue 1138 GLU Chi-restraints excluded: chain Z residue 1164 THR Chi-restraints excluded: chain Z residue 1181 MET Chi-restraints excluded: chain Z residue 1202 VAL Chi-restraints excluded: chain Z residue 1217 HIS Chi-restraints excluded: chain Z residue 1292 CYS Chi-restraints excluded: chain Z residue 1299 THR Chi-restraints excluded: chain Z residue 1320 GLU Chi-restraints excluded: chain Z residue 1326 SER Chi-restraints excluded: chain Z residue 1327 THR Chi-restraints excluded: chain Z residue 1368 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1228 random chunks: chunk 724 optimal weight: 9.9990 chunk 1166 optimal weight: 7.9990 chunk 711 optimal weight: 0.7980 chunk 553 optimal weight: 4.9990 chunk 810 optimal weight: 9.9990 chunk 1223 optimal weight: 2.9990 chunk 1126 optimal weight: 2.9990 chunk 974 optimal weight: 20.0000 chunk 101 optimal weight: 30.0000 chunk 752 optimal weight: 9.9990 chunk 597 optimal weight: 7.9990 overall best weight: 3.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 84 HIS I 148 GLN H2233 GLN ** n 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 14 HIS ** o 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 321 GLN M 333 ASN M 561 ASN ** M 571 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 54 ASN ** 1 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 20 HIS ** a 510 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 781 GLN A1093 ASN ** A1191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1275 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 919 ASN ** B1079 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 462 GLN ** C 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 969 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1229 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 510 ASN ** D 526 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 649 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 914 GLN ** D 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 945 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 969 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 455 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y1124 HIS ** Z 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 889 HIS ** Z 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7847 moved from start: 0.4485 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 100890 Z= 0.229 Angle : 0.648 14.931 137217 Z= 0.313 Chirality : 0.043 0.223 15838 Planarity : 0.004 0.091 17656 Dihedral : 4.779 77.209 13672 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 14.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.67 % Favored : 94.33 % Rotamer: Outliers : 4.96 % Allowed : 25.64 % Favored : 69.39 % Cbeta Deviations : 0.01 % 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: -1.13 (0.08), residues: 12284 helix: 0.28 (0.08), residues: 4691 sheet: -1.36 (0.13), residues: 1605 loop : -1.37 (0.08), residues: 5988 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.001 TRP 1 217 HIS 0.009 0.001 HIS H2234 PHE 0.024 0.001 PHE Z 767 TYR 0.032 0.001 TYR A 674 ARG 0.014 0.000 ARG B 185 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24568 Ramachandran restraints generated. 12284 Oldfield, 0 Emsley, 12284 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3304 residues out of total 10859 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 539 poor density : 2765 time to evaluate : 8.572 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: x 3 LEU cc_start: 0.6963 (OUTLIER) cc_final: 0.6553 (tt) REVERT: x 5 PHE cc_start: 0.8500 (m-80) cc_final: 0.8046 (m-80) REVERT: x 23 LEU cc_start: 0.8156 (mt) cc_final: 0.7837 (mt) REVERT: x 182 LYS cc_start: 0.6479 (mppt) cc_final: 0.5768 (ttpt) REVERT: x 211 MET cc_start: 0.7881 (mtt) cc_final: 0.7565 (mtm) REVERT: x 230 GLU cc_start: 0.7431 (tm-30) cc_final: 0.6885 (tm-30) REVERT: x 240 ARG cc_start: 0.8475 (mmm160) cc_final: 0.7927 (tpt170) REVERT: h 68 MET cc_start: 0.8352 (mtp) cc_final: 0.8108 (mtp) REVERT: h 73 MET cc_start: 0.8555 (mtp) cc_final: 0.8166 (ttt) REVERT: h 84 HIS cc_start: 0.8401 (t-90) cc_final: 0.7980 (t-170) REVERT: h 115 PHE cc_start: 0.8257 (p90) cc_final: 0.8023 (p90) REVERT: h 119 LEU cc_start: 0.7583 (OUTLIER) cc_final: 0.7376 (tt) REVERT: h 131 GLU cc_start: 0.8328 (mp0) cc_final: 0.7923 (mp0) REVERT: h 137 ILE cc_start: 0.9513 (mm) cc_final: 0.9174 (mt) REVERT: h 155 LEU cc_start: 0.9063 (OUTLIER) cc_final: 0.8704 (mm) REVERT: h 166 LYS cc_start: 0.8560 (tttp) cc_final: 0.7913 (ptpp) REVERT: h 197 MET cc_start: 0.7437 (mmt) cc_final: 0.7008 (mmt) REVERT: h 239 MET cc_start: 0.8301 (ttm) cc_final: 0.7842 (ppp) REVERT: h 243 ARG cc_start: 0.8503 (ttp80) cc_final: 0.7302 (ttp80) REVERT: h 258 HIS cc_start: 0.7831 (m170) cc_final: 0.7618 (m-70) REVERT: h 264 GLU cc_start: 0.8182 (mp0) cc_final: 0.7691 (mp0) REVERT: I 42 LYS cc_start: 0.8703 (mttt) cc_final: 0.8305 (mtmm) REVERT: I 45 GLN cc_start: 0.8649 (mp10) cc_final: 0.8210 (mp10) REVERT: I 80 GLN cc_start: 0.7250 (pt0) cc_final: 0.6850 (pp30) REVERT: I 103 GLU cc_start: 0.7522 (pm20) cc_final: 0.7158 (pm20) REVERT: I 164 GLU cc_start: 0.8384 (pm20) cc_final: 0.6787 (tm-30) REVERT: I 222 LEU cc_start: 0.9390 (tp) cc_final: 0.9125 (tt) REVERT: I 225 GLU cc_start: 0.8292 (mm-30) cc_final: 0.7929 (mp0) REVERT: I 240 ARG cc_start: 0.8503 (ttm-80) cc_final: 0.8235 (ttm170) REVERT: I 267 ARG cc_start: 0.7908 (mtt180) cc_final: 0.7381 (mtm-85) REVERT: I 284 GLU cc_start: 0.7412 (tp30) cc_final: 0.7073 (tp30) REVERT: I 292 ASP cc_start: 0.7821 (OUTLIER) cc_final: 0.7442 (m-30) REVERT: I 298 LYS cc_start: 0.8383 (ptpt) cc_final: 0.7241 (tppt) REVERT: I 302 CYS cc_start: 0.9181 (m) cc_final: 0.8354 (p) REVERT: P 2229 GLN cc_start: 0.8748 (mm110) cc_final: 0.8393 (mm-40) REVERT: n 1 MET cc_start: 0.7385 (tpt) cc_final: 0.6202 (tpt) REVERT: n 15 LYS cc_start: 0.8172 (mtmm) cc_final: 0.7828 (mmtp) REVERT: n 44 TYR cc_start: 0.8668 (m-80) cc_final: 0.8333 (m-80) REVERT: n 104 LYS cc_start: 0.8681 (mtpp) cc_final: 0.7794 (ttpp) REVERT: n 145 GLU cc_start: 0.7719 (mm-30) cc_final: 0.7517 (mm-30) REVERT: n 166 LYS cc_start: 0.8484 (mptt) cc_final: 0.7948 (ttpp) REVERT: n 196 ASP cc_start: 0.8187 (t0) cc_final: 0.7787 (t0) REVERT: n 216 MET cc_start: 0.8470 (OUTLIER) cc_final: 0.7957 (mmm) REVERT: n 221 LYS cc_start: 0.7928 (mtmt) cc_final: 0.7349 (mtmm) REVERT: n 226 ASP cc_start: 0.7028 (t70) cc_final: 0.6592 (t70) REVERT: n 257 GLN cc_start: 0.7627 (mm-40) cc_final: 0.7225 (mm-40) REVERT: n 274 MET cc_start: 0.8940 (mmp) cc_final: 0.8328 (mmm) REVERT: n 298 LYS cc_start: 0.9153 (mmmt) cc_final: 0.8682 (mmmm) REVERT: o 13 ASP cc_start: 0.8782 (m-30) cc_final: 0.8220 (t70) REVERT: o 51 PHE cc_start: 0.8431 (m-10) cc_final: 0.8212 (m-10) REVERT: o 85 VAL cc_start: 0.8911 (t) cc_final: 0.8670 (m) REVERT: o 95 LEU cc_start: 0.8801 (OUTLIER) cc_final: 0.8593 (tp) REVERT: o 114 LEU cc_start: 0.8993 (mm) cc_final: 0.8623 (mm) REVERT: o 130 TRP cc_start: 0.7660 (t-100) cc_final: 0.7321 (t-100) REVERT: o 131 GLU cc_start: 0.7768 (tt0) cc_final: 0.7392 (tt0) REVERT: o 136 TRP cc_start: 0.7958 (m-10) cc_final: 0.7637 (m-10) REVERT: o 140 MET cc_start: 0.8688 (mmm) cc_final: 0.8381 (mmm) REVERT: o 164 GLU cc_start: 0.8658 (pt0) cc_final: 0.8118 (pt0) REVERT: g 169 LYS cc_start: 0.6836 (mttp) cc_final: 0.6281 (mttp) REVERT: g 183 GLN cc_start: 0.8817 (mm-40) cc_final: 0.7711 (mm-40) REVERT: g 187 LEU cc_start: 0.8888 (tt) cc_final: 0.8623 (tt) REVERT: g 191 TYR cc_start: 0.8530 (m-10) cc_final: 0.8305 (m-10) REVERT: g 216 VAL cc_start: 0.8812 (t) cc_final: 0.8574 (t) REVERT: g 232 ASN cc_start: 0.8439 (t0) cc_final: 0.8001 (m-40) REVERT: g 258 ASP cc_start: 0.8176 (t70) cc_final: 0.7961 (t70) REVERT: g 279 PHE cc_start: 0.8607 (t80) cc_final: 0.4503 (p90) REVERT: g 288 GLU cc_start: 0.7662 (pp20) cc_final: 0.7104 (pp20) REVERT: m 29 GLU cc_start: 0.8459 (mp0) cc_final: 0.8047 (mp0) REVERT: m 54 GLU cc_start: 0.7823 (tm-30) cc_final: 0.7128 (tm-30) REVERT: m 161 GLU cc_start: 0.8312 (tp30) cc_final: 0.7791 (tp30) REVERT: m 169 LYS cc_start: 0.8853 (tppt) cc_final: 0.8518 (ttpt) REVERT: m 192 ASP cc_start: 0.7891 (t0) cc_final: 0.7688 (t0) REVERT: m 213 GLN cc_start: 0.8514 (mp10) cc_final: 0.8209 (mp10) REVERT: m 263 PHE cc_start: 0.8545 (p90) cc_final: 0.8072 (p90) REVERT: M 36 GLU cc_start: 0.8407 (mp0) cc_final: 0.7851 (mp0) REVERT: M 50 SER cc_start: 0.8574 (p) cc_final: 0.8350 (p) REVERT: M 63 GLU cc_start: 0.8118 (pm20) cc_final: 0.7859 (pm20) REVERT: M 64 ASP cc_start: 0.8414 (OUTLIER) cc_final: 0.8100 (t0) REVERT: M 80 ARG cc_start: 0.7838 (mmm-85) cc_final: 0.7422 (mpp80) REVERT: M 90 GLN cc_start: 0.8257 (mt0) cc_final: 0.7988 (mt0) REVERT: M 163 PHE cc_start: 0.8179 (OUTLIER) cc_final: 0.7609 (p90) REVERT: M 307 LYS cc_start: 0.8039 (mtmt) cc_final: 0.7718 (mttt) REVERT: M 417 TRP cc_start: 0.8149 (m100) cc_final: 0.7814 (m-10) REVERT: M 441 GLN cc_start: 0.8579 (tm-30) cc_final: 0.8055 (tm-30) REVERT: M 442 ARG cc_start: 0.8492 (ttp-170) cc_final: 0.7971 (mtm110) REVERT: M 474 TYR cc_start: 0.7945 (m-80) cc_final: 0.7571 (m-80) REVERT: M 486 ASP cc_start: 0.7901 (m-30) cc_final: 0.7622 (m-30) REVERT: M 513 ARG cc_start: 0.8270 (ttt-90) cc_final: 0.7158 (tpp80) REVERT: M 580 GLU cc_start: 0.6771 (pm20) cc_final: 0.6315 (pm20) REVERT: N 15 PHE cc_start: 0.8194 (m-80) cc_final: 0.7993 (m-80) REVERT: N 21 GLU cc_start: 0.8187 (mm-30) cc_final: 0.7856 (mm-30) REVERT: N 33 ARG cc_start: 0.8236 (mtm110) cc_final: 0.7581 (mtm-85) REVERT: N 42 MET cc_start: 0.8239 (mmm) cc_final: 0.7170 (mtp) REVERT: N 62 ARG cc_start: 0.9003 (ttm170) cc_final: 0.8115 (ttp80) REVERT: N 77 GLU cc_start: 0.5161 (OUTLIER) cc_final: 0.4777 (pm20) REVERT: O 7 PHE cc_start: 0.8440 (t80) cc_final: 0.7933 (t80) REVERT: O 22 ASN cc_start: 0.8560 (m110) cc_final: 0.7643 (m-40) REVERT: O 59 ARG cc_start: 0.7596 (tpp-160) cc_final: 0.7251 (tpt170) REVERT: O 64 GLU cc_start: 0.7452 (tp30) cc_final: 0.7188 (tp30) REVERT: 1 1 MET cc_start: 0.6474 (OUTLIER) cc_final: 0.5256 (tmm) REVERT: 1 30 ASP cc_start: 0.7600 (t0) cc_final: 0.7236 (t70) REVERT: 1 39 LYS cc_start: 0.7873 (ttpp) cc_final: 0.7490 (ttmm) REVERT: 1 52 LEU cc_start: 0.8125 (mt) cc_final: 0.7869 (mm) REVERT: 1 89 ARG cc_start: 0.7885 (mtm110) cc_final: 0.6574 (mmm160) REVERT: 1 99 ARG cc_start: 0.8372 (tpt90) cc_final: 0.8143 (mmm-85) REVERT: 1 123 GLU cc_start: 0.8429 (mp0) cc_final: 0.7438 (mp0) REVERT: 1 160 LYS cc_start: 0.7495 (mttp) cc_final: 0.6860 (pttm) REVERT: 1 177 ASN cc_start: 0.7462 (t0) cc_final: 0.7211 (t0) REVERT: 1 179 PHE cc_start: 0.6895 (m-80) cc_final: 0.6659 (m-80) REVERT: 1 182 LYS cc_start: 0.7949 (mmtt) cc_final: 0.7677 (mmmt) REVERT: 1 203 LEU cc_start: 0.8043 (tp) cc_final: 0.7743 (tt) REVERT: 1 229 GLN cc_start: 0.8275 (tp40) cc_final: 0.7758 (tp-100) REVERT: 1 233 LYS cc_start: 0.8523 (tttp) cc_final: 0.8179 (ttpp) REVERT: 1 240 ARG cc_start: 0.7720 (tpt90) cc_final: 0.7054 (tpt90) REVERT: Q 50 MET cc_start: 0.7483 (ptp) cc_final: 0.7257 (ptp) REVERT: R 60 PHE cc_start: 0.8783 (m-80) cc_final: 0.8325 (m-80) REVERT: S 60 PHE cc_start: 0.8603 (m-80) cc_final: 0.8048 (m-80) REVERT: S 61 LYS cc_start: 0.8422 (mttt) cc_final: 0.8037 (mtmt) REVERT: S 72 ARG cc_start: 0.8327 (mpt180) cc_final: 0.7178 (mmm-85) REVERT: S 74 ARG cc_start: 0.9301 (mmm-85) cc_final: 0.8593 (mmt90) REVERT: T 67 MET cc_start: 0.8525 (mmm) cc_final: 0.7737 (mmm) REVERT: i 37 HIS cc_start: 0.7628 (t70) cc_final: 0.7076 (t70) REVERT: i 43 MET cc_start: 0.6792 (mmt) cc_final: 0.6146 (tpp) REVERT: i 56 ASP cc_start: 0.8554 (t0) cc_final: 0.8006 (t0) REVERT: i 57 LYS cc_start: 0.7714 (pttp) cc_final: 0.7435 (pttp) REVERT: i 62 LEU cc_start: 0.8342 (OUTLIER) cc_final: 0.8080 (tt) REVERT: i 67 MET cc_start: 0.8866 (OUTLIER) cc_final: 0.8410 (mmm) REVERT: j 63 ASP cc_start: 0.8891 (t70) cc_final: 0.8623 (t70) REVERT: a 63 TRP cc_start: 0.8999 (m100) cc_final: 0.8786 (m100) REVERT: a 121 GLU cc_start: 0.8171 (mm-30) cc_final: 0.7739 (mm-30) REVERT: a 155 GLU cc_start: 0.5063 (mm-30) cc_final: 0.4818 (tp30) REVERT: a 223 MET cc_start: 0.8469 (tmm) cc_final: 0.7706 (tmm) REVERT: a 295 THR cc_start: 0.8361 (OUTLIER) cc_final: 0.7993 (t) REVERT: a 321 ILE cc_start: 0.8504 (OUTLIER) cc_final: 0.8247 (mm) REVERT: a 322 LEU cc_start: 0.8798 (tp) cc_final: 0.8561 (tp) REVERT: a 373 ARG cc_start: 0.8033 (ttp80) cc_final: 0.7591 (tpp80) REVERT: a 382 LYS cc_start: 0.8768 (mtpt) cc_final: 0.8146 (mtpp) REVERT: a 390 ASP cc_start: 0.8244 (p0) cc_final: 0.7852 (p0) REVERT: a 417 ASN cc_start: 0.7917 (OUTLIER) cc_final: 0.7396 (p0) REVERT: a 421 ARG cc_start: 0.5542 (ptt90) cc_final: 0.3325 (mmm160) REVERT: a 438 GLN cc_start: 0.8484 (pt0) cc_final: 0.7671 (pt0) REVERT: a 439 LYS cc_start: 0.9510 (ttmt) cc_final: 0.9289 (ttpp) REVERT: a 456 GLU cc_start: 0.7835 (tp30) cc_final: 0.7364 (tp30) REVERT: a 480 GLU cc_start: 0.7392 (mp0) cc_final: 0.6687 (mp0) REVERT: a 580 GLU cc_start: 0.8741 (tm-30) cc_final: 0.8494 (tm-30) REVERT: a 583 ARG cc_start: 0.7758 (ttm-80) cc_final: 0.6256 (ttt180) REVERT: a 591 GLU cc_start: 0.7354 (pp20) cc_final: 0.7139 (tm-30) REVERT: a 651 TYR cc_start: 0.8375 (t80) cc_final: 0.8141 (t80) REVERT: a 697 GLN cc_start: 0.8162 (pt0) cc_final: 0.7445 (mp10) REVERT: a 727 MET cc_start: 0.8367 (ttm) cc_final: 0.8000 (ttp) REVERT: a 777 GLU cc_start: 0.7594 (tp30) cc_final: 0.7162 (tp30) REVERT: a 796 ARG cc_start: 0.8728 (ttm110) cc_final: 0.8226 (mtt90) REVERT: a 856 MET cc_start: 0.8742 (ttp) cc_final: 0.8465 (ttm) REVERT: a 867 ASP cc_start: 0.8214 (t70) cc_final: 0.7496 (t0) REVERT: a 1025 LYS cc_start: 0.8964 (mttt) cc_final: 0.8561 (mttm) REVERT: a 1045 ASP cc_start: 0.8182 (m-30) cc_final: 0.7810 (m-30) REVERT: a 1068 GLU cc_start: 0.7809 (tp30) cc_final: 0.7545 (tp30) REVERT: a 1126 GLU cc_start: 0.8449 (tp30) cc_final: 0.8224 (tp30) REVERT: a 1137 VAL cc_start: 0.8391 (p) cc_final: 0.8063 (m) REVERT: a 1158 GLU cc_start: 0.7932 (tm-30) cc_final: 0.7668 (tm-30) REVERT: a 1193 ARG cc_start: 0.8420 (ttt-90) cc_final: 0.7383 (ttt-90) REVERT: a 1212 LYS cc_start: 0.8197 (tttp) cc_final: 0.7970 (ttpp) REVERT: a 1225 PHE cc_start: 0.7943 (m-80) cc_final: 0.7505 (m-80) REVERT: a 1348 GLU cc_start: 0.8109 (mt-10) cc_final: 0.7731 (mt-10) REVERT: A 51 GLU cc_start: 0.2292 (pm20) cc_final: 0.1611 (pm20) REVERT: A 85 LYS cc_start: 0.2842 (tptt) cc_final: 0.2471 (tptm) REVERT: A 91 MET cc_start: 0.7499 (ttm) cc_final: 0.6955 (tpt) REVERT: A 96 GLN cc_start: 0.8265 (mm-40) cc_final: 0.7719 (mm-40) REVERT: A 166 ASN cc_start: 0.8250 (m-40) cc_final: 0.7189 (t0) REVERT: A 171 MET cc_start: 0.8829 (mmm) cc_final: 0.8582 (mmt) REVERT: A 196 LEU cc_start: 0.7804 (mt) cc_final: 0.7439 (mp) REVERT: A 251 THR cc_start: 0.9004 (m) cc_final: 0.8460 (p) REVERT: A 307 LEU cc_start: 0.8387 (tp) cc_final: 0.7879 (tp) REVERT: A 382 LYS cc_start: 0.8617 (ttpp) cc_final: 0.8132 (tppt) REVERT: A 387 ARG cc_start: 0.8227 (mmm160) cc_final: 0.7422 (mtm-85) REVERT: A 435 ARG cc_start: 0.6843 (ttp-170) cc_final: 0.6521 (mtp180) REVERT: A 438 GLN cc_start: 0.8607 (mm-40) cc_final: 0.8331 (mm-40) REVERT: A 439 LYS cc_start: 0.9229 (ttpt) cc_final: 0.8922 (ttpp) REVERT: A 462 GLN cc_start: 0.8358 (tm-30) cc_final: 0.8108 (tm-30) REVERT: A 585 ARG cc_start: 0.8718 (mmt180) cc_final: 0.7380 (mtm180) REVERT: A 598 LYS cc_start: 0.8452 (OUTLIER) cc_final: 0.7780 (tptm) REVERT: A 609 LEU cc_start: 0.7895 (OUTLIER) cc_final: 0.7306 (tt) REVERT: A 622 ASP cc_start: 0.8383 (m-30) cc_final: 0.8173 (m-30) REVERT: A 671 LEU cc_start: 0.8099 (OUTLIER) cc_final: 0.7798 (tt) REVERT: A 675 ARG cc_start: 0.7584 (mtt90) cc_final: 0.7322 (mtt90) REVERT: A 686 ARG cc_start: 0.7425 (mtt-85) cc_final: 0.7002 (ttm170) REVERT: A 878 GLU cc_start: 0.8628 (tp30) cc_final: 0.7963 (tp30) REVERT: A 879 LEU cc_start: 0.8874 (tp) cc_final: 0.8653 (tp) REVERT: A 909 ASP cc_start: 0.8403 (p0) cc_final: 0.7994 (p0) REVERT: A 948 ILE cc_start: 0.8647 (OUTLIER) cc_final: 0.8207 (tt) REVERT: A 982 GLU cc_start: 0.7592 (mt-10) cc_final: 0.7205 (tt0) REVERT: A 1015 ILE cc_start: 0.8153 (mm) cc_final: 0.7940 (tp) REVERT: A 1054 CYS cc_start: 0.8464 (p) cc_final: 0.8140 (t) REVERT: A 1115 ARG cc_start: 0.8048 (mtp180) cc_final: 0.7746 (mtp85) REVERT: A 1199 MET cc_start: 0.7655 (tpp) cc_final: 0.7242 (tpp) REVERT: A 1235 GLN cc_start: 0.8869 (mp10) cc_final: 0.8038 (mp10) REVERT: A 1276 LYS cc_start: 0.8154 (ptpt) cc_final: 0.7758 (pttp) REVERT: A 1279 PHE cc_start: 0.7635 (m-80) cc_final: 0.7190 (m-80) REVERT: A 1355 VAL cc_start: 0.9234 (t) cc_final: 0.8754 (p) REVERT: B 60 ARG cc_start: 0.7838 (tpp-160) cc_final: 0.7018 (mtp85) REVERT: B 83 LEU cc_start: 0.7837 (OUTLIER) cc_final: 0.7140 (pp) REVERT: B 91 MET cc_start: 0.7809 (mtt) cc_final: 0.7566 (mtt) REVERT: B 157 MET cc_start: 0.7724 (ttm) cc_final: 0.7379 (tpt) REVERT: B 214 ASN cc_start: 0.8753 (m110) cc_final: 0.8342 (m110) REVERT: B 245 ARG cc_start: 0.8679 (ttm170) cc_final: 0.8266 (tpp80) REVERT: B 248 GLU cc_start: 0.8184 (mm-30) cc_final: 0.7882 (mm-30) REVERT: B 252 ASP cc_start: 0.8228 (OUTLIER) cc_final: 0.7865 (p0) REVERT: B 281 GLN cc_start: 0.7881 (pp30) cc_final: 0.6973 (mt0) REVERT: B 383 ASP cc_start: 0.7308 (t0) cc_final: 0.5677 (m-30) REVERT: B 386 GLU cc_start: 0.7632 (OUTLIER) cc_final: 0.7133 (mp0) REVERT: B 405 ARG cc_start: 0.8559 (mtt180) cc_final: 0.7612 (mmt180) REVERT: B 441 ASP cc_start: 0.7940 (t0) cc_final: 0.7647 (t0) REVERT: B 467 ARG cc_start: 0.8958 (tpp-160) cc_final: 0.8072 (ttt-90) REVERT: B 482 ARG cc_start: 0.8696 (tpp-160) cc_final: 0.8404 (tpp80) REVERT: B 503 ARG cc_start: 0.8229 (ttp80) cc_final: 0.7903 (ttp80) REVERT: B 512 MET cc_start: 0.8050 (ttm) cc_final: 0.7744 (mtt) REVERT: B 520 ASP cc_start: 0.8642 (t70) cc_final: 0.8394 (m-30) REVERT: B 537 PHE cc_start: 0.7744 (m-80) cc_final: 0.7508 (m-80) REVERT: B 661 LEU cc_start: 0.8954 (tp) cc_final: 0.8670 (tp) REVERT: B 760 MET cc_start: 0.8207 (ttp) cc_final: 0.7744 (ttp) REVERT: B 764 GLU cc_start: 0.8312 (tp30) cc_final: 0.7590 (tp30) REVERT: B 766 LEU cc_start: 0.9341 (tp) cc_final: 0.9124 (tt) REVERT: B 777 GLU cc_start: 0.7895 (mp0) cc_final: 0.7582 (mp0) REVERT: B 814 ARG cc_start: 0.8296 (mmm160) cc_final: 0.7714 (mtt-85) REVERT: B 844 ASP cc_start: 0.7140 (OUTLIER) cc_final: 0.6574 (t70) REVERT: B 856 MET cc_start: 0.8421 (ttm) cc_final: 0.8188 (ttm) REVERT: B 909 ASP cc_start: 0.8865 (p0) cc_final: 0.8367 (p0) REVERT: B 1006 MET cc_start: 0.8481 (mmm) cc_final: 0.8218 (mmm) REVERT: B 1043 GLU cc_start: 0.8036 (mt-10) cc_final: 0.7560 (mt-10) REVERT: B 1063 ILE cc_start: 0.8539 (OUTLIER) cc_final: 0.8293 (tt) REVERT: B 1066 LYS cc_start: 0.9063 (ttpt) cc_final: 0.7941 (tttp) REVERT: B 1080 ASN cc_start: 0.8053 (t0) cc_final: 0.7703 (t0) REVERT: B 1105 ASP cc_start: 0.8811 (t0) cc_final: 0.8592 (t0) REVERT: B 1109 ARG cc_start: 0.8311 (mtp85) cc_final: 0.7767 (mtp85) REVERT: B 1146 GLU cc_start: 0.8880 (pm20) cc_final: 0.8205 (pm20) REVERT: B 1150 MET cc_start: 0.9289 (tmm) cc_final: 0.8946 (ppp) REVERT: B 1216 ASP cc_start: 0.8113 (t0) cc_final: 0.7685 (t0) REVERT: B 1250 GLU cc_start: 0.8677 (mm-30) cc_final: 0.8310 (mm-30) REVERT: B 1257 LYS cc_start: 0.8847 (OUTLIER) cc_final: 0.8355 (mmtm) REVERT: B 1275 ASN cc_start: 0.7971 (p0) cc_final: 0.7555 (p0) REVERT: B 1319 GLN cc_start: 0.8957 (mm-40) cc_final: 0.8422 (mm110) REVERT: B 1324 ILE cc_start: 0.9355 (tp) cc_final: 0.8925 (tt) REVERT: B 1354 TYR cc_start: 0.8691 (p90) cc_final: 0.8247 (p90) REVERT: C 60 ARG cc_start: 0.8719 (ptp-170) cc_final: 0.8037 (mpt180) REVERT: C 62 GLU cc_start: 0.8526 (tp30) cc_final: 0.8276 (tp30) REVERT: C 71 LEU cc_start: 0.8979 (tp) cc_final: 0.8579 (tp) REVERT: C 157 MET cc_start: 0.7467 (ttm) cc_final: 0.6960 (ttp) REVERT: C 169 ASP cc_start: 0.9092 (t0) cc_final: 0.8829 (t70) REVERT: C 196 LEU cc_start: 0.8367 (mt) cc_final: 0.8152 (mt) REVERT: C 198 GLU cc_start: 0.7954 (mt-10) cc_final: 0.7520 (mt-10) REVERT: C 211 GLN cc_start: 0.8281 (mp10) cc_final: 0.7919 (mp10) REVERT: C 217 GLN cc_start: 0.8391 (tm-30) cc_final: 0.8172 (tm-30) REVERT: C 244 THR cc_start: 0.9323 (p) cc_final: 0.9070 (t) REVERT: C 294 GLU cc_start: 0.8328 (mt-10) cc_final: 0.7793 (tt0) REVERT: C 361 ARG cc_start: 0.8239 (mmm-85) cc_final: 0.7805 (mpt-90) REVERT: C 413 LYS cc_start: 0.8693 (mmtt) cc_final: 0.8090 (mttm) REVERT: C 659 GLU cc_start: 0.8252 (OUTLIER) cc_final: 0.7809 (pm20) REVERT: C 675 ARG cc_start: 0.8299 (mmm-85) cc_final: 0.7944 (mmm-85) REVERT: C 748 HIS cc_start: 0.6864 (m-70) cc_final: 0.6594 (m-70) REVERT: C 777 GLU cc_start: 0.8365 (OUTLIER) cc_final: 0.7547 (pm20) REVERT: C 795 ASN cc_start: 0.8309 (t0) cc_final: 0.7691 (t0) REVERT: C 813 TYR cc_start: 0.7677 (t80) cc_final: 0.7403 (t80) REVERT: C 952 LEU cc_start: 0.9305 (tp) cc_final: 0.8859 (tp) REVERT: C 957 LYS cc_start: 0.8512 (ttpp) cc_final: 0.8147 (ttpp) REVERT: C 1008 LEU cc_start: 0.8664 (OUTLIER) cc_final: 0.8359 (mt) REVERT: C 1016 SER cc_start: 0.8386 (OUTLIER) cc_final: 0.7845 (p) REVERT: C 1048 LEU cc_start: 0.8495 (OUTLIER) cc_final: 0.8193 (tt) REVERT: C 1067 GLU cc_start: 0.8308 (tp30) cc_final: 0.7297 (tt0) REVERT: C 1106 MET cc_start: 0.8946 (mmm) cc_final: 0.8561 (mmm) REVERT: C 1212 LYS cc_start: 0.8337 (ttmm) cc_final: 0.8002 (ttmt) REVERT: C 1250 GLU cc_start: 0.8747 (mt-10) cc_final: 0.8028 (mt-10) REVERT: C 1262 CYS cc_start: 0.9139 (m) cc_final: 0.8925 (m) REVERT: C 1268 THR cc_start: 0.8870 (p) cc_final: 0.8546 (p) REVERT: C 1283 ASP cc_start: 0.7995 (p0) cc_final: 0.7783 (p0) REVERT: C 1296 ASP cc_start: 0.8334 (t0) cc_final: 0.7813 (m-30) REVERT: C 1312 GLU cc_start: 0.7500 (mp0) cc_final: 0.6706 (mp0) REVERT: C 1330 LEU cc_start: 0.8414 (mt) cc_final: 0.8011 (mp) REVERT: D 78 ILE cc_start: 0.7478 (mt) cc_final: 0.7273 (mp) REVERT: D 91 MET cc_start: 0.9023 (mtp) cc_final: 0.8782 (mtp) REVERT: D 157 MET cc_start: 0.8603 (mmm) cc_final: 0.7933 (tpp) REVERT: D 242 PHE cc_start: 0.8831 (t80) cc_final: 0.8532 (t80) REVERT: D 280 MET cc_start: 0.8769 (mmt) cc_final: 0.8239 (mmt) REVERT: D 438 GLN cc_start: 0.7616 (tt0) cc_final: 0.7315 (tt0) REVERT: D 456 GLU cc_start: 0.7773 (tp30) cc_final: 0.7360 (tp30) REVERT: D 580 GLU cc_start: 0.8718 (tm-30) cc_final: 0.7941 (tm-30) REVERT: D 583 ARG cc_start: 0.7983 (mmm160) cc_final: 0.6955 (ptp-170) REVERT: D 605 ASN cc_start: 0.8727 (OUTLIER) cc_final: 0.8301 (m-40) REVERT: D 640 HIS cc_start: 0.7465 (m90) cc_final: 0.7138 (m90) REVERT: D 753 ASP cc_start: 0.8306 (t0) cc_final: 0.7764 (t0) REVERT: D 757 LEU cc_start: 0.8472 (mm) cc_final: 0.8125 (mm) REVERT: D 760 MET cc_start: 0.7395 (OUTLIER) cc_final: 0.7078 (mmt) REVERT: D 777 GLU cc_start: 0.8154 (tm-30) cc_final: 0.7807 (tm-30) REVERT: D 954 ASP cc_start: 0.7740 (t0) cc_final: 0.7347 (t0) REVERT: D 1011 MET cc_start: 0.8843 (mtp) cc_final: 0.8291 (mtm) REVERT: D 1015 ILE cc_start: 0.7695 (pt) cc_final: 0.7186 (mt) REVERT: D 1020 LEU cc_start: 0.8113 (OUTLIER) cc_final: 0.7573 (mm) REVERT: D 1069 ARG cc_start: 0.4037 (mmm160) cc_final: 0.3115 (mtp-110) REVERT: D 1075 TYR cc_start: 0.7820 (m-80) cc_final: 0.6955 (m-80) REVERT: D 1088 LEU cc_start: 0.8901 (mt) cc_final: 0.8450 (mt) REVERT: D 1101 ARG cc_start: 0.8045 (mtm110) cc_final: 0.6845 (ttt180) REVERT: D 1126 GLU cc_start: 0.8885 (mm-30) cc_final: 0.8164 (mm-30) REVERT: D 1129 ARG cc_start: 0.8322 (mtp85) cc_final: 0.8016 (mtp-110) REVERT: D 1138 GLU cc_start: 0.8260 (pt0) cc_final: 0.7907 (pt0) REVERT: D 1150 MET cc_start: 0.7181 (tpp) cc_final: 0.6594 (tpp) REVERT: D 1153 PHE cc_start: 0.6941 (t80) cc_final: 0.6498 (t80) REVERT: D 1181 MET cc_start: 0.8446 (mtt) cc_final: 0.8141 (mtt) REVERT: D 1205 TYR cc_start: 0.9003 (m-80) cc_final: 0.8711 (m-10) REVERT: D 1232 TRP cc_start: 0.9290 (m-10) cc_final: 0.8927 (m-10) REVERT: D 1280 LYS cc_start: 0.8034 (mtpp) cc_final: 0.7371 (mptt) REVERT: D 1333 MET cc_start: 0.9106 (tpt) cc_final: 0.8710 (tpt) REVERT: D 1334 GLU cc_start: 0.8062 (mm-30) cc_final: 0.6949 (mt-10) REVERT: D 1362 LEU cc_start: 0.9053 (OUTLIER) cc_final: 0.8692 (mm) REVERT: Y 33 GLU cc_start: 0.4673 (OUTLIER) cc_final: 0.3608 (tt0) REVERT: Y 122 LYS cc_start: 0.7484 (OUTLIER) cc_final: 0.6706 (mtpt) REVERT: Y 157 MET cc_start: 0.7747 (ttm) cc_final: 0.7311 (tmm) REVERT: Y 171 MET cc_start: 0.8723 (mmm) cc_final: 0.8428 (mmm) REVERT: Y 181 GLN cc_start: 0.8748 (tp40) cc_final: 0.8084 (tt0) REVERT: Y 415 LYS cc_start: 0.9104 (ttpp) cc_final: 0.8570 (ttpp) REVERT: Y 418 ASP cc_start: 0.8635 (t0) cc_final: 0.8160 (t0) REVERT: Y 439 LYS cc_start: 0.9506 (ttmt) cc_final: 0.9061 (ttpp) REVERT: Y 520 ASP cc_start: 0.9118 (t0) cc_final: 0.8785 (t0) REVERT: Y 529 LEU cc_start: 0.9005 (mt) cc_final: 0.8546 (mt) REVERT: Y 538 ASP cc_start: 0.7103 (t0) cc_final: 0.6539 (t0) REVERT: Y 563 ASP cc_start: 0.8161 (t0) cc_final: 0.7899 (t0) REVERT: Y 577 GLU cc_start: 0.9085 (tp30) cc_final: 0.8495 (tp30) REVERT: Y 580 GLU cc_start: 0.8627 (OUTLIER) cc_final: 0.8149 (tm-30) REVERT: Y 614 ASP cc_start: 0.8793 (t0) cc_final: 0.8244 (t0) REVERT: Y 637 ASN cc_start: 0.8124 (t0) cc_final: 0.7334 (t0) REVERT: Y 646 VAL cc_start: 0.9327 (m) cc_final: 0.8910 (p) REVERT: Y 694 ASN cc_start: 0.9332 (p0) cc_final: 0.8683 (p0) REVERT: Y 725 ARG cc_start: 0.7405 (ttp-110) cc_final: 0.7146 (tmm-80) REVERT: Y 769 ASP cc_start: 0.8511 (OUTLIER) cc_final: 0.6739 (p0) REVERT: Y 803 ASN cc_start: 0.7730 (p0) cc_final: 0.6718 (p0) REVERT: Y 820 MET cc_start: 0.4529 (mpp) cc_final: 0.4267 (mpp) REVERT: Y 862 GLU cc_start: 0.7249 (tt0) cc_final: 0.6835 (tt0) REVERT: Y 880 PHE cc_start: 0.8015 (t80) cc_final: 0.7750 (t80) REVERT: Y 932 GLU cc_start: 0.7231 (tm-30) cc_final: 0.6987 (tm-30) REVERT: Y 945 ASN cc_start: 0.6706 (p0) cc_final: 0.6460 (p0) REVERT: Y 962 GLU cc_start: 0.8735 (tp30) cc_final: 0.8182 (tp30) REVERT: Y 965 HIS cc_start: 0.3441 (m-70) cc_final: 0.1901 (p90) REVERT: Y 966 TYR cc_start: 0.7411 (OUTLIER) cc_final: 0.6267 (m-10) REVERT: Y 1006 MET cc_start: 0.8915 (mmm) cc_final: 0.8494 (mmm) REVERT: Y 1025 LYS cc_start: 0.8821 (mttt) cc_final: 0.8585 (mmmm) REVERT: Y 1032 PHE cc_start: 0.8965 (p90) cc_final: 0.8625 (p90) REVERT: Y 1106 MET cc_start: 0.8491 (mtm) cc_final: 0.8127 (mtm) REVERT: Y 1159 ARG cc_start: 0.8012 (mmm-85) cc_final: 0.7644 (mmp80) REVERT: Y 1181 MET cc_start: 0.8238 (ppp) cc_final: 0.7109 (ppp) REVERT: Y 1241 ASP cc_start: 0.8333 (t0) cc_final: 0.7966 (t0) REVERT: Y 1366 MET cc_start: 0.7761 (mtt) cc_final: 0.7410 (mtt) REVERT: Z 30 GLU cc_start: 0.8774 (tt0) cc_final: 0.8336 (mm-30) REVERT: Z 122 LYS cc_start: 0.8917 (mppt) cc_final: 0.8590 (mmtm) REVERT: Z 257 ASN cc_start: 0.7527 (t0) cc_final: 0.7158 (p0) REVERT: Z 275 SER cc_start: 0.9571 (t) cc_final: 0.9024 (p) REVERT: Z 284 MET cc_start: 0.8132 (mtp) cc_final: 0.7926 (mtp) REVERT: Z 293 LYS cc_start: 0.8891 (mtpt) cc_final: 0.8402 (ttpt) REVERT: Z 294 GLU cc_start: 0.8187 (tt0) cc_final: 0.7265 (tp30) REVERT: Z 342 ASP cc_start: 0.7262 (t0) cc_final: 0.6506 (p0) REVERT: Z 355 LEU cc_start: 0.8013 (OUTLIER) cc_final: 0.7796 (pp) REVERT: Z 415 LYS cc_start: 0.8693 (tmtt) cc_final: 0.8080 (tptt) REVERT: Z 511 GLU cc_start: 0.8854 (tt0) cc_final: 0.8525 (tt0) REVERT: Z 592 GLU cc_start: 0.8065 (pm20) cc_final: 0.7563 (tp30) REVERT: Z 620 ASN cc_start: 0.8607 (t0) cc_final: 0.7581 (t0) REVERT: Z 627 ILE cc_start: 0.8201 (mm) cc_final: 0.7830 (mt) REVERT: Z 637 ASN cc_start: 0.8799 (t0) cc_final: 0.8591 (t0) REVERT: Z 682 ARG cc_start: 0.8160 (tpp80) cc_final: 0.7857 (ttm-80) REVERT: Z 777 GLU cc_start: 0.8525 (tt0) cc_final: 0.7818 (pt0) REVERT: Z 786 LEU cc_start: 0.8364 (mt) cc_final: 0.8094 (mt) REVERT: Z 792 MET cc_start: 0.9359 (mmm) cc_final: 0.9051 (mmp) REVERT: Z 859 GLU cc_start: 0.7776 (mp0) cc_final: 0.7175 (mp0) REVERT: Z 885 PHE cc_start: 0.8739 (m-80) cc_final: 0.8230 (m-80) REVERT: Z 895 VAL cc_start: 0.8521 (t) cc_final: 0.8264 (t) REVERT: Z 1043 GLU cc_start: 0.7403 (tm-30) cc_final: 0.7180 (tm-30) REVERT: Z 1047 LEU cc_start: 0.8615 (pp) cc_final: 0.8291 (pp) REVERT: Z 1112 ASP cc_start: 0.8990 (OUTLIER) cc_final: 0.7861 (p0) REVERT: Z 1129 ARG cc_start: 0.8504 (tpp80) cc_final: 0.8056 (tpp80) REVERT: Z 1158 GLU cc_start: 0.8022 (tp30) cc_final: 0.6802 (tp30) REVERT: Z 1200 LEU cc_start: 0.8593 (mt) cc_final: 0.8251 (mp) REVERT: Z 1206 ASP cc_start: 0.8696 (t0) cc_final: 0.7989 (t0) REVERT: Z 1299 THR cc_start: 0.9181 (OUTLIER) cc_final: 0.8873 (p) REVERT: Z 1312 GLU cc_start: 0.7795 (mp0) cc_final: 0.7028 (mp0) REVERT: Z 1333 MET cc_start: 0.9104 (tpp) cc_final: 0.8616 (tpp) REVERT: Z 1334 GLU cc_start: 0.8504 (mm-30) cc_final: 0.8060 (mm-30) REVERT: Z 1338 LYS cc_start: 0.8503 (mtpt) cc_final: 0.8279 (mtpp) REVERT: Z 1368 PHE cc_start: 0.7551 (OUTLIER) cc_final: 0.6857 (m-10) outliers start: 539 outliers final: 458 residues processed: 3069 average time/residue: 0.9166 time to fit residues: 4866.6552 Evaluate side-chains 3168 residues out of total 10859 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 501 poor density : 2667 time to evaluate : 8.444 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain x residue 3 LEU Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 29 VAL Chi-restraints excluded: chain x residue 52 LEU Chi-restraints excluded: chain x residue 58 LEU Chi-restraints excluded: chain x residue 73 LEU Chi-restraints excluded: chain x residue 76 VAL Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 126 GLU Chi-restraints excluded: chain x residue 144 LEU Chi-restraints excluded: chain x residue 157 VAL Chi-restraints excluded: chain x residue 167 ILE Chi-restraints excluded: chain x residue 181 VAL Chi-restraints excluded: chain x residue 198 ASN Chi-restraints excluded: chain x residue 203 LEU Chi-restraints excluded: chain x residue 210 ILE Chi-restraints excluded: chain x residue 225 LEU Chi-restraints excluded: chain x residue 246 ASP Chi-restraints excluded: chain x residue 254 LEU Chi-restraints excluded: chain x residue 268 LEU Chi-restraints excluded: chain h residue 17 SER Chi-restraints excluded: chain h residue 34 ILE Chi-restraints excluded: chain h residue 46 LEU Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain h residue 76 VAL Chi-restraints excluded: chain h residue 95 LEU Chi-restraints excluded: chain h residue 119 LEU Chi-restraints excluded: chain h residue 153 MET Chi-restraints excluded: chain h residue 155 LEU Chi-restraints excluded: chain h residue 158 LEU Chi-restraints excluded: chain h residue 161 SER Chi-restraints excluded: chain h residue 231 LEU Chi-restraints excluded: chain h residue 247 VAL Chi-restraints excluded: chain h residue 252 THR Chi-restraints excluded: chain h residue 289 THR Chi-restraints excluded: chain I residue 14 HIS Chi-restraints excluded: chain I residue 54 HIS Chi-restraints excluded: chain I residue 79 ASN Chi-restraints excluded: chain I residue 93 THR Chi-restraints excluded: chain I residue 163 GLU Chi-restraints excluded: chain I residue 172 LEU Chi-restraints excluded: chain I residue 175 ILE Chi-restraints excluded: chain I residue 237 LEU Chi-restraints excluded: chain I residue 241 LEU Chi-restraints excluded: chain I residue 260 SER Chi-restraints excluded: chain I residue 273 VAL Chi-restraints excluded: chain I residue 286 VAL Chi-restraints excluded: chain I residue 289 THR Chi-restraints excluded: chain I residue 292 ASP Chi-restraints excluded: chain H residue 2228 VAL Chi-restraints excluded: chain n residue 85 VAL Chi-restraints excluded: chain n residue 87 THR Chi-restraints excluded: chain n residue 109 CYS Chi-restraints excluded: chain n residue 134 LEU Chi-restraints excluded: chain n residue 138 VAL Chi-restraints excluded: chain n residue 176 THR Chi-restraints excluded: chain n residue 216 MET Chi-restraints excluded: chain n residue 275 LEU Chi-restraints excluded: chain n residue 290 VAL Chi-restraints excluded: chain o residue 54 HIS Chi-restraints excluded: chain o residue 95 LEU Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain o residue 134 LEU Chi-restraints excluded: chain o residue 146 ILE Chi-restraints excluded: chain o residue 157 SER Chi-restraints excluded: chain o residue 161 SER Chi-restraints excluded: chain o residue 175 ILE Chi-restraints excluded: chain o residue 226 ASP Chi-restraints excluded: chain o residue 259 VAL Chi-restraints excluded: chain o residue 262 ASP Chi-restraints excluded: chain o residue 280 ASP Chi-restraints excluded: chain o residue 289 THR Chi-restraints excluded: chain o residue 296 ASP Chi-restraints excluded: chain g residue 188 ILE Chi-restraints excluded: chain g residue 204 VAL Chi-restraints excluded: chain g residue 206 THR Chi-restraints excluded: chain g residue 209 ILE Chi-restraints excluded: chain g residue 235 ILE Chi-restraints excluded: chain g residue 247 VAL Chi-restraints excluded: chain g residue 251 LEU Chi-restraints excluded: chain g residue 285 ASP Chi-restraints excluded: chain m residue 18 ASN Chi-restraints excluded: chain m residue 35 VAL Chi-restraints excluded: chain m residue 38 LEU Chi-restraints excluded: chain m residue 59 PHE Chi-restraints excluded: chain m residue 101 LEU Chi-restraints excluded: chain m residue 166 MET Chi-restraints excluded: chain m residue 178 THR Chi-restraints excluded: chain m residue 190 VAL Chi-restraints excluded: chain m residue 247 VAL Chi-restraints excluded: chain m residue 254 CYS Chi-restraints excluded: chain m residue 281 VAL Chi-restraints excluded: chain M residue 2 GLU Chi-restraints excluded: chain M residue 18 ASP Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain M residue 32 LEU Chi-restraints excluded: chain M residue 43 VAL Chi-restraints excluded: chain M residue 64 ASP Chi-restraints excluded: chain M residue 122 VAL Chi-restraints excluded: chain M residue 123 ARG Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain M residue 146 THR Chi-restraints excluded: chain M residue 163 PHE Chi-restraints excluded: chain M residue 341 LEU Chi-restraints excluded: chain M residue 361 ILE Chi-restraints excluded: chain M residue 364 GLU Chi-restraints excluded: chain M residue 371 VAL Chi-restraints excluded: chain M residue 482 ARG Chi-restraints excluded: chain M residue 504 VAL Chi-restraints excluded: chain M residue 520 VAL Chi-restraints excluded: chain M residue 535 LEU Chi-restraints excluded: chain M residue 545 VAL Chi-restraints excluded: chain N residue 12 VAL Chi-restraints excluded: chain N residue 35 LEU Chi-restraints excluded: chain N residue 68 LEU Chi-restraints excluded: chain N residue 72 VAL Chi-restraints excluded: chain N residue 77 GLU Chi-restraints excluded: chain O residue 12 VAL Chi-restraints excluded: chain O residue 24 LEU Chi-restraints excluded: chain O residue 35 LEU Chi-restraints excluded: chain O residue 68 LEU Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 20 LEU Chi-restraints excluded: chain 1 residue 50 THR Chi-restraints excluded: chain 1 residue 60 LEU Chi-restraints excluded: chain 1 residue 145 VAL Chi-restraints excluded: chain 1 residue 157 VAL Chi-restraints excluded: chain 1 residue 174 VAL Chi-restraints excluded: chain 1 residue 178 MET Chi-restraints excluded: chain 1 residue 194 THR Chi-restraints excluded: chain 1 residue 225 LEU Chi-restraints excluded: chain 1 residue 253 ILE Chi-restraints excluded: chain 1 residue 272 ILE Chi-restraints excluded: chain 1 residue 276 ASP Chi-restraints excluded: chain R residue 48 THR Chi-restraints excluded: chain R residue 55 ASN Chi-restraints excluded: chain R residue 62 LEU Chi-restraints excluded: chain S residue 25 VAL Chi-restraints excluded: chain S residue 37 HIS Chi-restraints excluded: chain S residue 50 MET Chi-restraints excluded: chain S residue 73 THR Chi-restraints excluded: chain T residue 73 THR Chi-restraints excluded: chain i residue 62 LEU Chi-restraints excluded: chain i residue 64 LEU Chi-restraints excluded: chain i residue 65 LEU Chi-restraints excluded: chain i residue 67 MET Chi-restraints excluded: chain i residue 70 VAL Chi-restraints excluded: chain j residue 65 LEU Chi-restraints excluded: chain a residue 88 THR Chi-restraints excluded: chain a residue 95 VAL Chi-restraints excluded: chain a residue 111 GLN Chi-restraints excluded: chain a residue 148 LEU Chi-restraints excluded: chain a residue 160 VAL Chi-restraints excluded: chain a residue 229 LEU Chi-restraints excluded: chain a residue 230 LEU Chi-restraints excluded: chain a residue 255 LEU Chi-restraints excluded: chain a residue 272 VAL Chi-restraints excluded: chain a residue 288 SER Chi-restraints excluded: chain a residue 295 THR Chi-restraints excluded: chain a residue 321 ILE Chi-restraints excluded: chain a residue 324 ASP Chi-restraints excluded: chain a residue 358 ASP Chi-restraints excluded: chain a residue 375 VAL Chi-restraints excluded: chain a residue 404 ASP Chi-restraints excluded: chain a residue 412 SER Chi-restraints excluded: chain a residue 417 ASN Chi-restraints excluded: chain a residue 419 THR Chi-restraints excluded: chain a residue 426 THR Chi-restraints excluded: chain a residue 440 ILE Chi-restraints excluded: chain a residue 495 ILE Chi-restraints excluded: chain a residue 501 VAL Chi-restraints excluded: chain a residue 515 ASP Chi-restraints excluded: chain a residue 518 VAL Chi-restraints excluded: chain a residue 552 CYS Chi-restraints excluded: chain a residue 553 THR Chi-restraints excluded: chain a residue 584 LEU Chi-restraints excluded: chain a residue 602 THR Chi-restraints excluded: chain a residue 603 SER Chi-restraints excluded: chain a residue 609 LEU Chi-restraints excluded: chain a residue 612 LEU Chi-restraints excluded: chain a residue 613 VAL Chi-restraints excluded: chain a residue 730 VAL Chi-restraints excluded: chain a residue 761 ASP Chi-restraints excluded: chain a residue 783 VAL Chi-restraints excluded: chain a residue 787 CYS Chi-restraints excluded: chain a residue 800 LEU Chi-restraints excluded: chain a residue 820 MET Chi-restraints excluded: chain a residue 924 VAL Chi-restraints excluded: chain a residue 935 LEU Chi-restraints excluded: chain a residue 937 VAL Chi-restraints excluded: chain a residue 941 ARG Chi-restraints excluded: chain a residue 960 VAL Chi-restraints excluded: chain a residue 989 SER Chi-restraints excluded: chain a residue 1008 LEU Chi-restraints excluded: chain a residue 1019 SER Chi-restraints excluded: chain a residue 1093 ASN Chi-restraints excluded: chain a residue 1095 CYS Chi-restraints excluded: chain a residue 1100 ASN Chi-restraints excluded: chain a residue 1113 LEU Chi-restraints excluded: chain a residue 1147 THR Chi-restraints excluded: chain a residue 1148 ILE Chi-restraints excluded: chain a residue 1153 PHE Chi-restraints excluded: chain a residue 1164 THR Chi-restraints excluded: chain a residue 1173 GLU Chi-restraints excluded: chain a residue 1179 VAL Chi-restraints excluded: chain a residue 1224 THR Chi-restraints excluded: chain a residue 1251 ARG Chi-restraints excluded: chain a residue 1254 TYR Chi-restraints excluded: chain a residue 1260 SER Chi-restraints excluded: chain a residue 1303 CYS Chi-restraints excluded: chain a residue 1307 THR Chi-restraints excluded: chain a residue 1310 LEU Chi-restraints excluded: chain a residue 1328 THR Chi-restraints excluded: chain a residue 1362 LEU Chi-restraints excluded: chain A residue 46 TYR Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 161 LEU Chi-restraints excluded: chain A residue 193 VAL Chi-restraints excluded: chain A residue 342 ASP Chi-restraints excluded: chain A residue 495 ILE Chi-restraints excluded: chain A residue 512 MET Chi-restraints excluded: chain A residue 593 THR Chi-restraints excluded: chain A residue 598 LYS Chi-restraints excluded: chain A residue 601 VAL Chi-restraints excluded: chain A residue 609 LEU Chi-restraints excluded: chain A residue 671 LEU Chi-restraints excluded: chain A residue 683 LEU Chi-restraints excluded: chain A residue 730 VAL Chi-restraints excluded: chain A residue 732 VAL Chi-restraints excluded: chain A residue 768 VAL Chi-restraints excluded: chain A residue 892 VAL Chi-restraints excluded: chain A residue 911 ILE Chi-restraints excluded: chain A residue 921 CYS Chi-restraints excluded: chain A residue 948 ILE Chi-restraints excluded: chain A residue 997 THR Chi-restraints excluded: chain A residue 1001 VAL Chi-restraints excluded: chain A residue 1044 VAL Chi-restraints excluded: chain A residue 1070 ASP Chi-restraints excluded: chain A residue 1176 LEU Chi-restraints excluded: chain A residue 1200 LEU Chi-restraints excluded: chain A residue 1256 SER Chi-restraints excluded: chain A residue 1270 GLU Chi-restraints excluded: chain A residue 1272 ILE Chi-restraints excluded: chain A residue 1283 ASP Chi-restraints excluded: chain A residue 1366 MET Chi-restraints excluded: chain B residue 31 MET Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 53 ILE Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 82 ASP Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 97 VAL Chi-restraints excluded: chain B residue 135 CYS Chi-restraints excluded: chain B residue 252 ASP Chi-restraints excluded: chain B residue 262 THR Chi-restraints excluded: chain B residue 274 VAL Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 307 LEU Chi-restraints excluded: chain B residue 317 SER Chi-restraints excluded: chain B residue 346 GLN Chi-restraints excluded: chain B residue 386 GLU Chi-restraints excluded: chain B residue 397 VAL Chi-restraints excluded: chain B residue 411 GLU Chi-restraints excluded: chain B residue 414 VAL Chi-restraints excluded: chain B residue 434 ASP Chi-restraints excluded: chain B residue 440 ILE Chi-restraints excluded: chain B residue 446 LEU Chi-restraints excluded: chain B residue 466 GLU Chi-restraints excluded: chain B residue 517 VAL Chi-restraints excluded: chain B residue 518 VAL Chi-restraints excluded: chain B residue 531 THR Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 548 THR Chi-restraints excluded: chain B residue 553 THR Chi-restraints excluded: chain B residue 640 HIS Chi-restraints excluded: chain B residue 645 LEU Chi-restraints excluded: chain B residue 678 VAL Chi-restraints excluded: chain B residue 698 LEU Chi-restraints excluded: chain B residue 703 LEU Chi-restraints excluded: chain B residue 804 LEU Chi-restraints excluded: chain B residue 809 VAL Chi-restraints excluded: chain B residue 818 LEU Chi-restraints excluded: chain B residue 819 LEU Chi-restraints excluded: chain B residue 844 ASP Chi-restraints excluded: chain B residue 858 THR Chi-restraints excluded: chain B residue 893 LEU Chi-restraints excluded: chain B residue 937 VAL Chi-restraints excluded: chain B residue 997 THR Chi-restraints excluded: chain B residue 1020 LEU Chi-restraints excluded: chain B residue 1034 LEU Chi-restraints excluded: chain B residue 1048 LEU Chi-restraints excluded: chain B residue 1056 SER Chi-restraints excluded: chain B residue 1063 ILE Chi-restraints excluded: chain B residue 1064 VAL Chi-restraints excluded: chain B residue 1181 MET Chi-restraints excluded: chain B residue 1228 THR Chi-restraints excluded: chain B residue 1257 LYS Chi-restraints excluded: chain B residue 1268 THR Chi-restraints excluded: chain B residue 1286 LEU Chi-restraints excluded: chain B residue 1298 ASP Chi-restraints excluded: chain B residue 1318 THR Chi-restraints excluded: chain B residue 1326 SER Chi-restraints excluded: chain B residue 1327 THR Chi-restraints excluded: chain B residue 1350 HIS Chi-restraints excluded: chain B residue 1360 ILE Chi-restraints excluded: chain C residue 1 MET Chi-restraints excluded: chain C residue 56 THR Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain C residue 126 THR Chi-restraints excluded: chain C residue 176 ILE Chi-restraints excluded: chain C residue 222 LYS Chi-restraints excluded: chain C residue 257 ASN Chi-restraints excluded: chain C residue 263 THR Chi-restraints excluded: chain C residue 270 SER Chi-restraints excluded: chain C residue 272 VAL Chi-restraints excluded: chain C residue 344 LEU Chi-restraints excluded: chain C residue 357 MET Chi-restraints excluded: chain C residue 375 VAL Chi-restraints excluded: chain C residue 388 ASN Chi-restraints excluded: chain C residue 441 ASP Chi-restraints excluded: chain C residue 515 ASP Chi-restraints excluded: chain C residue 517 VAL Chi-restraints excluded: chain C residue 518 VAL Chi-restraints excluded: chain C residue 538 ASP Chi-restraints excluded: chain C residue 573 LEU Chi-restraints excluded: chain C residue 602 THR Chi-restraints excluded: chain C residue 640 HIS Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 659 GLU Chi-restraints excluded: chain C residue 661 LEU Chi-restraints excluded: chain C residue 683 LEU Chi-restraints excluded: chain C residue 687 ILE Chi-restraints excluded: chain C residue 704 SER Chi-restraints excluded: chain C residue 735 ASP Chi-restraints excluded: chain C residue 754 VAL Chi-restraints excluded: chain C residue 777 GLU Chi-restraints excluded: chain C residue 786 LEU Chi-restraints excluded: chain C residue 800 LEU Chi-restraints excluded: chain C residue 804 LEU Chi-restraints excluded: chain C residue 870 THR Chi-restraints excluded: chain C residue 886 VAL Chi-restraints excluded: chain C residue 924 VAL Chi-restraints excluded: chain C residue 925 THR Chi-restraints excluded: chain C residue 970 ASP Chi-restraints excluded: chain C residue 997 THR Chi-restraints excluded: chain C residue 1001 VAL Chi-restraints excluded: chain C residue 1008 LEU Chi-restraints excluded: chain C residue 1015 ILE Chi-restraints excluded: chain C residue 1016 SER Chi-restraints excluded: chain C residue 1035 THR Chi-restraints excluded: chain C residue 1044 VAL Chi-restraints excluded: chain C residue 1048 LEU Chi-restraints excluded: chain C residue 1058 ILE Chi-restraints excluded: chain C residue 1086 MET Chi-restraints excluded: chain C residue 1094 THR Chi-restraints excluded: chain C residue 1100 ASN Chi-restraints excluded: chain C residue 1150 MET Chi-restraints excluded: chain C residue 1164 THR Chi-restraints excluded: chain C residue 1198 CYS Chi-restraints excluded: chain C residue 1249 ARG Chi-restraints excluded: chain C residue 1272 ILE Chi-restraints excluded: chain C residue 1297 THR Chi-restraints excluded: chain D residue 82 ASP Chi-restraints excluded: chain D residue 86 LEU Chi-restraints excluded: chain D residue 88 THR Chi-restraints excluded: chain D residue 182 THR Chi-restraints excluded: chain D residue 183 LEU Chi-restraints excluded: chain D residue 184 LEU Chi-restraints excluded: chain D residue 302 TYR Chi-restraints excluded: chain D residue 322 LEU Chi-restraints excluded: chain D residue 388 ASN Chi-restraints excluded: chain D residue 389 VAL Chi-restraints excluded: chain D residue 401 LEU Chi-restraints excluded: chain D residue 414 VAL Chi-restraints excluded: chain D residue 440 ILE Chi-restraints excluded: chain D residue 518 VAL Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 527 ILE Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 545 ASN Chi-restraints excluded: chain D residue 602 THR Chi-restraints excluded: chain D residue 605 ASN Chi-restraints excluded: chain D residue 629 THR Chi-restraints excluded: chain D residue 685 THR Chi-restraints excluded: chain D residue 751 VAL Chi-restraints excluded: chain D residue 754 VAL Chi-restraints excluded: chain D residue 760 MET Chi-restraints excluded: chain D residue 873 LEU Chi-restraints excluded: chain D residue 909 ASP Chi-restraints excluded: chain D residue 914 GLN Chi-restraints excluded: chain D residue 934 SER Chi-restraints excluded: chain D residue 935 LEU Chi-restraints excluded: chain D residue 1007 THR Chi-restraints excluded: chain D residue 1008 LEU Chi-restraints excluded: chain D residue 1020 LEU Chi-restraints excluded: chain D residue 1058 ILE Chi-restraints excluded: chain D residue 1063 ILE Chi-restraints excluded: chain D residue 1203 ASP Chi-restraints excluded: chain D residue 1254 TYR Chi-restraints excluded: chain D residue 1286 LEU Chi-restraints excluded: chain D residue 1296 ASP Chi-restraints excluded: chain D residue 1303 CYS Chi-restraints excluded: chain D residue 1326 SER Chi-restraints excluded: chain D residue 1362 LEU Chi-restraints excluded: chain Y residue 33 GLU Chi-restraints excluded: chain Y residue 35 LEU Chi-restraints excluded: chain Y residue 56 THR Chi-restraints excluded: chain Y residue 64 VAL Chi-restraints excluded: chain Y residue 106 LEU Chi-restraints excluded: chain Y residue 122 LYS Chi-restraints excluded: chain Y residue 142 THR Chi-restraints excluded: chain Y residue 176 ILE Chi-restraints excluded: chain Y residue 224 LEU Chi-restraints excluded: chain Y residue 229 LEU Chi-restraints excluded: chain Y residue 286 LEU Chi-restraints excluded: chain Y residue 292 THR Chi-restraints excluded: chain Y residue 366 THR Chi-restraints excluded: chain Y residue 434 ASP Chi-restraints excluded: chain Y residue 440 ILE Chi-restraints excluded: chain Y residue 517 VAL Chi-restraints excluded: chain Y residue 531 THR Chi-restraints excluded: chain Y residue 580 GLU Chi-restraints excluded: chain Y residue 618 HIS Chi-restraints excluded: chain Y residue 629 THR Chi-restraints excluded: chain Y residue 715 LEU Chi-restraints excluded: chain Y residue 720 VAL Chi-restraints excluded: chain Y residue 732 VAL Chi-restraints excluded: chain Y residue 735 ASP Chi-restraints excluded: chain Y residue 769 ASP Chi-restraints excluded: chain Y residue 806 THR Chi-restraints excluded: chain Y residue 860 LEU Chi-restraints excluded: chain Y residue 872 LEU Chi-restraints excluded: chain Y residue 886 VAL Chi-restraints excluded: chain Y residue 907 LEU Chi-restraints excluded: chain Y residue 921 CYS Chi-restraints excluded: chain Y residue 931 ILE Chi-restraints excluded: chain Y residue 966 TYR Chi-restraints excluded: chain Y residue 975 LEU Chi-restraints excluded: chain Y residue 1001 VAL Chi-restraints excluded: chain Y residue 1018 VAL Chi-restraints excluded: chain Y residue 1040 ASP Chi-restraints excluded: chain Y residue 1044 VAL Chi-restraints excluded: chain Y residue 1084 VAL Chi-restraints excluded: chain Y residue 1095 CYS Chi-restraints excluded: chain Y residue 1100 ASN Chi-restraints excluded: chain Y residue 1145 THR Chi-restraints excluded: chain Y residue 1157 SER Chi-restraints excluded: chain Y residue 1335 THR Chi-restraints excluded: chain Y residue 1337 LEU Chi-restraints excluded: chain Y residue 1360 ILE Chi-restraints excluded: chain Z residue 19 PHE Chi-restraints excluded: chain Z residue 86 LEU Chi-restraints excluded: chain Z residue 92 LEU Chi-restraints excluded: chain Z residue 116 VAL Chi-restraints excluded: chain Z residue 125 ILE Chi-restraints excluded: chain Z residue 151 ILE Chi-restraints excluded: chain Z residue 161 LEU Chi-restraints excluded: chain Z residue 270 SER Chi-restraints excluded: chain Z residue 272 VAL Chi-restraints excluded: chain Z residue 344 LEU Chi-restraints excluded: chain Z residue 355 LEU Chi-restraints excluded: chain Z residue 358 ASP Chi-restraints excluded: chain Z residue 409 THR Chi-restraints excluded: chain Z residue 519 THR Chi-restraints excluded: chain Z residue 528 THR Chi-restraints excluded: chain Z residue 531 THR Chi-restraints excluded: chain Z residue 548 THR Chi-restraints excluded: chain Z residue 600 THR Chi-restraints excluded: chain Z residue 609 LEU Chi-restraints excluded: chain Z residue 670 LEU Chi-restraints excluded: chain Z residue 672 PHE Chi-restraints excluded: chain Z residue 704 SER Chi-restraints excluded: chain Z residue 720 VAL Chi-restraints excluded: chain Z residue 753 ASP Chi-restraints excluded: chain Z residue 767 PHE Chi-restraints excluded: chain Z residue 774 THR Chi-restraints excluded: chain Z residue 802 LEU Chi-restraints excluded: chain Z residue 864 VAL Chi-restraints excluded: chain Z residue 889 HIS Chi-restraints excluded: chain Z residue 890 VAL Chi-restraints excluded: chain Z residue 911 ILE Chi-restraints excluded: chain Z residue 1001 VAL Chi-restraints excluded: chain Z residue 1019 SER Chi-restraints excluded: chain Z residue 1034 LEU Chi-restraints excluded: chain Z residue 1045 ASP Chi-restraints excluded: chain Z residue 1048 LEU Chi-restraints excluded: chain Z residue 1077 VAL Chi-restraints excluded: chain Z residue 1099 VAL Chi-restraints excluded: chain Z residue 1112 ASP Chi-restraints excluded: chain Z residue 1164 THR Chi-restraints excluded: chain Z residue 1181 MET Chi-restraints excluded: chain Z residue 1202 VAL Chi-restraints excluded: chain Z residue 1217 HIS Chi-restraints excluded: chain Z residue 1292 CYS Chi-restraints excluded: chain Z residue 1299 THR Chi-restraints excluded: chain Z residue 1320 GLU Chi-restraints excluded: chain Z residue 1326 SER Chi-restraints excluded: chain Z residue 1368 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1228 random chunks: chunk 773 optimal weight: 0.9990 chunk 1037 optimal weight: 0.8980 chunk 298 optimal weight: 50.0000 chunk 898 optimal weight: 0.0010 chunk 143 optimal weight: 5.9990 chunk 270 optimal weight: 9.9990 chunk 975 optimal weight: 30.0000 chunk 408 optimal weight: 0.1980 chunk 1001 optimal weight: 3.9990 chunk 123 optimal weight: 7.9990 chunk 179 optimal weight: 9.9990 overall best weight: 1.2190 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 84 HIS I 148 GLN ** n 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 14 HIS ** o 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 321 GLN ** M 571 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 54 ASN 1 252 ASN ** 1 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 319 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 497 HIS ** a 510 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 781 GLN A1093 ASN ** A1191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1275 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1079 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 669 GLN C1000 ASN ** C1229 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 526 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 643 GLN ** D 649 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 914 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 945 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 969 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 455 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y1111 GLN ** Z 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 889 HIS ** Z 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z1235 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3307 r_free = 0.3307 target = 0.123017 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3008 r_free = 0.3008 target = 0.101965 restraints weight = 170711.858| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3057 r_free = 0.3057 target = 0.105469 restraints weight = 99067.647| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3078 r_free = 0.3078 target = 0.106897 restraints weight = 58844.843| |-----------------------------------------------------------------------------| r_work (final): 0.3066 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8233 moved from start: 0.4588 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 100890 Z= 0.173 Angle : 0.641 14.792 137217 Z= 0.307 Chirality : 0.042 0.225 15838 Planarity : 0.004 0.077 17656 Dihedral : 4.661 77.543 13672 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 13.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.94 % Favored : 95.06 % Rotamer: Outliers : 4.14 % Allowed : 26.91 % Favored : 68.95 % 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: -1.04 (0.08), residues: 12284 helix: 0.31 (0.08), residues: 4723 sheet: -1.25 (0.13), residues: 1595 loop : -1.31 (0.08), residues: 5966 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.001 TRP 1 217 HIS 0.048 0.001 HIS Z 889 PHE 0.026 0.001 PHE Y 885 TYR 0.035 0.001 TYR B 651 ARG 0.013 0.000 ARG g 287 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 58108.61 seconds wall clock time: 1001 minutes 27.67 seconds (60087.67 seconds total)