Starting phenix.real_space_refine on Sun Mar 3 06:02:39 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aoi_11845/03_2024/7aoi_11845_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aoi_11845/03_2024/7aoi_11845.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aoi_11845/03_2024/7aoi_11845.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aoi_11845/03_2024/7aoi_11845.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aoi_11845/03_2024/7aoi_11845_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aoi_11845/03_2024/7aoi_11845_updated.pdb" } resolution = 3.5 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= -0.000 sd= 0.005 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: 8 Type Number sf(0) Gaussians Fe 2 7.16 5 Zn 4 6.06 5 P 770 5.49 5 Mg 1 5.21 5 S 706 5.16 5 C 95833 2.51 5 N 28300 2.21 5 O 30454 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A1 ARG 33": "NH1" <-> "NH2" Residue "A1 ARG 90": "NH1" <-> "NH2" Residue "A1 TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A1 ARG 157": "NH1" <-> "NH2" Residue "A2 PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 ARG 40": "NH1" <-> "NH2" Residue "A2 ARG 70": "NH1" <-> "NH2" Residue "A2 ARG 119": "NH1" <-> "NH2" Residue "A2 ARG 123": "NH1" <-> "NH2" Residue "A2 PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 ARG 279": "NH1" <-> "NH2" Residue "A2 ARG 280": "NH1" <-> "NH2" Residue "A2 TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 TYR 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 ARG 358": "NH1" <-> "NH2" Residue "A2 ARG 378": "NH1" <-> "NH2" Residue "A2 GLU 382": "OE1" <-> "OE2" Residue "A3 ARG 83": "NH1" <-> "NH2" Residue "A3 ARG 86": "NH1" <-> "NH2" Residue "A3 ARG 89": "NH1" <-> "NH2" Residue "A3 ARG 151": "NH1" <-> "NH2" Residue "A5 ARG 37": "NH1" <-> "NH2" Residue "A5 ARG 72": "NH1" <-> "NH2" Residue "A8 ARG 94": "NH1" <-> "NH2" Residue "A8 ARG 95": "NH1" <-> "NH2" Residue "A8 ARG 96": "NH1" <-> "NH2" Residue "A8 ARG 111": "NH1" <-> "NH2" Residue "A8 ARG 124": "NH1" <-> "NH2" Residue "A8 ARG 173": "NH1" <-> "NH2" Residue "A8 PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE ARG 43": "NH1" <-> "NH2" Residue "AE ARG 50": "NH1" <-> "NH2" Residue "AE TYR 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE ARG 82": "NH1" <-> "NH2" Residue "AE PHE 111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE ARG 137": "NH1" <-> "NH2" Residue "AE PHE 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE ARG 176": "NH1" <-> "NH2" Residue "AE PHE 196": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE ARG 256": "NH1" <-> "NH2" Residue "AE PHE 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE ARG 275": "NH1" <-> "NH2" Residue "AE ARG 279": "NH1" <-> "NH2" Residue "AE ARG 290": "NH1" <-> "NH2" Residue "AE ARG 296": "NH1" <-> "NH2" Residue "AF PHE 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF ARG 235": "NH1" <-> "NH2" Residue "AF ARG 287": "NH1" <-> "NH2" Residue "AF ARG 322": "NH1" <-> "NH2" Residue "AF PHE 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF ARG 376": "NH1" <-> "NH2" Residue "AF TYR 424": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI ARG 145": "NH1" <-> "NH2" Residue "AI TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK ARG 36": "NH1" <-> "NH2" Residue "AK PHE 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK PHE 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK ARG 176": "NH1" <-> "NH2" Residue "AK TYR 225": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AN ARG 18": "NH1" <-> "NH2" Residue "AN ARG 56": "NH1" <-> "NH2" Residue "AN TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AN PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AN ARG 144": "NH1" <-> "NH2" Residue "AP ARG 12": "NH1" <-> "NH2" Residue "AP PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AP ARG 163": "NH1" <-> "NH2" Residue "AP ARG 209": "NH1" <-> "NH2" Residue "AP ARG 225": "NH1" <-> "NH2" Residue "AP TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AP GLU 278": "OE1" <-> "OE2" Residue "AP ARG 315": "NH1" <-> "NH2" Residue "AP TYR 320": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AR TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AR ARG 52": "NH1" <-> "NH2" Residue "AR TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AR PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AR PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AT ARG 10": "NH1" <-> "NH2" Residue "AT PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AT ARG 16": "NH1" <-> "NH2" Residue "AT ARG 23": "NH1" <-> "NH2" Residue "AT ARG 42": "NH1" <-> "NH2" Residue "AU PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU ARG 48": "NH1" <-> "NH2" Residue "AU ARG 71": "NH1" <-> "NH2" Residue "AU ARG 117": "NH1" <-> "NH2" Residue "AU PHE 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AV TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AV GLU 91": "OE1" <-> "OE2" Residue "AW ARG 29": "NH1" <-> "NH2" Residue "AW ARG 127": "NH1" <-> "NH2" Residue "AW ARG 153": "NH1" <-> "NH2" Residue "AW ARG 158": "NH1" <-> "NH2" Residue "AW ARG 177": "NH1" <-> "NH2" Residue "AW ARG 215": "NH1" <-> "NH2" Residue "AW TYR 220": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AX ARG 137": "NH1" <-> "NH2" Residue "AX ARG 187": "NH1" <-> "NH2" Residue "AX ARG 191": "NH1" <-> "NH2" Residue "AY ARG 4": "NH1" <-> "NH2" Residue "AY ARG 8": "NH1" <-> "NH2" Residue "AY TYR 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY ARG 31": "NH1" <-> "NH2" Residue "AY ARG 36": "NH1" <-> "NH2" Residue "AY ARG 68": "NH1" <-> "NH2" Residue "AY ARG 96": "NH1" <-> "NH2" Residue "AY PHE 288": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ae ARG 75": "NH1" <-> "NH2" Residue "Ag ARG 107": "NH1" <-> "NH2" Residue "Ag GLU 171": "OE1" <-> "OE2" Residue "Al TYR 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Al ARG 88": "NH1" <-> "NH2" Residue "Al ARG 156": "NH1" <-> "NH2" Residue "Al ARG 165": "NH1" <-> "NH2" Residue "Ao TYR 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ao TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ao PHE 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ap ARG 28": "NH1" <-> "NH2" Residue "Ap ARG 75": "NH1" <-> "NH2" Residue "Ap ARG 160": "NH1" <-> "NH2" Residue "Ap ARG 172": "NH1" <-> "NH2" Residue "Ap ARG 206": "NH1" <-> "NH2" Residue "Ap ARG 207": "NH1" <-> "NH2" Residue "Ap ARG 212": "NH1" <-> "NH2" Residue "Ap ARG 298": "NH1" <-> "NH2" Residue "At ARG 12": "NH1" <-> "NH2" Residue "At ARG 25": "NH1" <-> "NH2" Residue "At ARG 34": "NH1" <-> "NH2" Residue "At GLU 64": "OE1" <-> "OE2" Residue "At ARG 87": "NH1" <-> "NH2" Residue "At ARG 91": "NH1" <-> "NH2" Residue "At ARG 151": "NH1" <-> "NH2" Residue "Av TYR 116": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Av TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Av ARG 143": "NH1" <-> "NH2" Residue "Av PHE 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Av ARG 192": "NH1" <-> "NH2" Residue "BA ARG 29": "NH1" <-> "NH2" Residue "BA ARG 75": "NH1" <-> "NH2" Residue "BA ARG 144": "NH1" <-> "NH2" Residue "BA TYR 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA ARG 259": "NH1" <-> "NH2" Residue "BA PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA PHE 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA ARG 396": "NH1" <-> "NH2" Residue "BA ARG 509": "NH1" <-> "NH2" Residue "BA ARG 563": "NH1" <-> "NH2" Residue "BA PHE 791": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA TYR 815": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BB TYR 118": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BB PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BB PHE 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BB PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BB TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BB PHE 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BB ARG 398": "NH1" <-> "NH2" Residue "BB ARG 448": "NH1" <-> "NH2" Residue "BD PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD ARG 149": "NH1" <-> "NH2" Residue "BD ARG 151": "NH1" <-> "NH2" Residue "BD ARG 174": "NH1" <-> "NH2" Residue "BD TYR 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD ARG 263": "NH1" <-> "NH2" Residue "BD PHE 342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BE ARG 13": "NH1" <-> "NH2" Residue "BE TYR 121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BE PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BE ARG 236": "NH1" <-> "NH2" Residue "BE TYR 347": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BE ARG 391": "NH1" <-> "NH2" Residue "BE TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BE ARG 444": "NH1" <-> "NH2" Residue "BF ARG 118": "NH1" <-> "NH2" Residue "BF TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BF ARG 179": "NH1" <-> "NH2" Residue "BF ARG 183": "NH1" <-> "NH2" Residue "BF ARG 227": "NH1" <-> "NH2" Residue "BF ARG 292": "NH1" <-> "NH2" Residue "BH TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BH ARG 262": "NH1" <-> "NH2" Residue "BH ARG 268": "NH1" <-> "NH2" Residue "BH ARG 309": "NH1" <-> "NH2" Residue "BI ARG 30": "NH1" <-> "NH2" Residue "BI PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BI PHE 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BI PHE 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BI TYR 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BI ARG 285": "NH1" <-> "NH2" Residue "BI ARG 300": "NH1" <-> "NH2" Residue "BI ARG 319": "NH1" <-> "NH2" Residue "BI ARG 320": "NH1" <-> "NH2" Residue "BJ TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BJ TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BJ ARG 302": "NH1" <-> "NH2" Residue "BK PHE 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BK ARG 194": "NH1" <-> "NH2" Residue "BK ARG 295": "NH1" <-> "NH2" Residue "BL ARG 149": "NH1" <-> "NH2" Residue "BL TYR 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BN PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BN ARG 141": "NH1" <-> "NH2" Residue "BN PHE 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BO ARG 62": "NH1" <-> "NH2" Residue "BO ARG 63": "NH1" <-> "NH2" Residue "BO ARG 64": "NH1" <-> "NH2" Residue "BO ARG 88": "NH1" <-> "NH2" Residue "BO TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BO ARG 143": "NH1" <-> "NH2" Residue "BQ ARG 24": "NH1" <-> "NH2" Residue "BQ PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BR PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BR TYR 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BR PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BR TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BR PHE 111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BR ARG 113": "NH1" <-> "NH2" Residue "BR ARG 127": "NH1" <-> "NH2" Residue "BR TYR 184": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BR ARG 192": "NH1" <-> "NH2" Residue "BR ARG 196": "NH1" <-> "NH2" Residue "BS ARG 32": "NH1" <-> "NH2" Residue "BS TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BS ARG 126": "NH1" <-> "NH2" Residue "BT PHE 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BT TYR 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BT TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BT ARG 39": "NH1" <-> "NH2" Residue "BT ARG 54": "NH1" <-> "NH2" Residue "BT ARG 104": "NH1" <-> "NH2" Residue "BT TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BU ARG 126": "NH1" <-> "NH2" Residue "BU ARG 157": "NH1" <-> "NH2" Residue "BU ARG 164": "NH1" <-> "NH2" Residue "BW TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BW TYR 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BW ARG 45": "NH1" <-> "NH2" Residue "BW ARG 50": "NH1" <-> "NH2" Residue "BW TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BX PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BX PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ba TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ba TYR 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ba ARG 125": "NH1" <-> "NH2" Residue "Ba TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Bb TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Bc GLU 14": "OE1" <-> "OE2" Residue "Bc TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Bc TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Bc TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Bc ARG 81": "NH1" <-> "NH2" Residue "Bc ARG 109": "NH1" <-> "NH2" Residue "Bc ARG 143": "NH1" <-> "NH2" Residue "Bg TYR 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Bg TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Bg ARG 69": "NH1" <-> "NH2" Residue "Bh PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Bh PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XA ARG 14": "NH1" <-> "NH2" Residue "XA ARG 15": "NH1" <-> "NH2" Residue "XA ARG 22": "NH1" <-> "NH2" Residue "XA ARG 62": "NH1" <-> "NH2" Residue "XA PHE 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XA ARG 88": "NH1" <-> "NH2" Residue "XA PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XA TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XA ARG 150": "NH1" <-> "NH2" Residue "XB ARG 60": "NH1" <-> "NH2" Residue "XB ARG 115": "NH1" <-> "NH2" Residue "XB ARG 118": "NH1" <-> "NH2" Residue "XB ARG 173": "NH1" <-> "NH2" Residue "XB ARG 186": "NH1" <-> "NH2" Residue "XB ARG 213": "NH1" <-> "NH2" Residue "XB ARG 215": "NH1" <-> "NH2" Residue "XB ARG 246": "NH1" <-> "NH2" Residue "XB ARG 254": "NH1" <-> "NH2" Residue "XB ARG 329": "NH1" <-> "NH2" Residue "XB ARG 477": "NH1" <-> "NH2" Residue "XB ARG 485": "NH1" <-> "NH2" Residue "XB PHE 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XB ARG 545": "NH1" <-> "NH2" Residue "XB TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XB ARG 572": "NH1" <-> "NH2" Residue "XB ARG 575": "NH1" <-> "NH2" Residue "XB GLU 608": "OE1" <-> "OE2" Residue "XB ARG 615": "NH1" <-> "NH2" Residue "XB GLU 619": "OE1" <-> "OE2" Residue "XB ARG 635": "NH1" <-> "NH2" Residue "XB ARG 697": "NH1" <-> "NH2" Residue "XB ARG 707": "NH1" <-> "NH2" Residue "XC ARG 11": "NH1" <-> "NH2" Residue "XC ARG 29": "NH1" <-> "NH2" Residue "XC ARG 123": "NH1" <-> "NH2" Residue "XC ARG 242": "NH1" <-> "NH2" Residue "XC TYR 291": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XC TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XC TYR 316": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XC TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XC ARG 410": "NH1" <-> "NH2" Residue "XC PHE 480": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XC ARG 564": "NH1" <-> "NH2" Residue "XC ARG 599": "NH1" <-> "NH2" Residue "XD GLU 110": "OE1" <-> "OE2" Residue "XE GLU 110": "OE1" <-> "OE2" Residue "XF TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XG ARG 40": "NH1" <-> "NH2" Residue "XG ARG 79": "NH1" <-> "NH2" Residue "XG PHE 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XG PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XG ARG 171": "NH1" <-> "NH2" Residue "XH PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XH PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XH ARG 237": "NH1" <-> "NH2" Residue "XH ARG 300": "NH1" <-> "NH2" Residue "XH ARG 301": "NH1" <-> "NH2" Residue "XH ARG 317": "NH1" <-> "NH2" Residue "XH ARG 324": "NH1" <-> "NH2" Residue "XH ARG 328": "NH1" <-> "NH2" Residue "XH ARG 484": "NH1" <-> "NH2" Residue "XH TYR 553": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XH TYR 556": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XH ARG 558": "NH1" <-> "NH2" Residue "XI ARG 33": "NH1" <-> "NH2" Residue "XI ARG 67": "NH1" <-> "NH2" Residue "XI ARG 201": "NH1" <-> "NH2" Residue "XI ARG 263": "NH1" <-> "NH2" Residue "XI GLU 344": "OE1" <-> "OE2" Residue "XI ARG 358": "NH1" <-> "NH2" Residue "XI ARG 386": "NH1" <-> "NH2" Residue "XI ARG 399": "NH1" <-> "NH2" Residue "XI ARG 413": "NH1" <-> "NH2" Residue "XI ARG 563": "NH1" <-> "NH2" Residue "XI ARG 568": "NH1" <-> "NH2" Residue "XJ ARG 213": "NH1" <-> "NH2" Residue "XJ PHE 232": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XJ ARG 262": "NH1" <-> "NH2" Residue "XL ARG 97": "NH1" <-> "NH2" Residue "XL ARG 107": "NH1" <-> "NH2" Residue "XL ARG 136": "NH1" <-> "NH2" Residue "XL ARG 309": "NH1" <-> "NH2" Residue "XL ARG 326": "NH1" <-> "NH2" Residue "XL ARG 355": "NH1" <-> "NH2" Residue "XL ARG 369": "NH1" <-> "NH2" Residue "XL ARG 371": "NH1" <-> "NH2" Residue "XL ARG 452": "NH1" <-> "NH2" Residue "XM ARG 29": "NH1" <-> "NH2" Residue "XM ARG 59": "NH1" <-> "NH2" Residue "XN PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XN TYR 228": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XN PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XN ARG 257": "NH1" <-> "NH2" Residue "XN ARG 352": "NH1" <-> "NH2" Residue "XN ARG 405": "NH1" <-> "NH2" Residue "XN ARG 430": "NH1" <-> "NH2" Residue "XN ARG 478": "NH1" <-> "NH2" Residue "XN ARG 496": "NH1" <-> "NH2" Residue "XN PHE 497": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XN TYR 519": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XN ARG 641": "NH1" <-> "NH2" Residue "XN ARG 646": "NH1" <-> "NH2" Residue "XO TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XO ARG 393": "NH1" <-> "NH2" Residue "XP ARG 37": "NH1" <-> "NH2" Residue "XP ARG 46": "NH1" <-> "NH2" Residue "XP ARG 69": "NH1" <-> "NH2" Residue "XP PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XP TYR 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XP TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XP ARG 153": "NH1" <-> "NH2" Residue "XP ARG 224": "NH1" <-> "NH2" Residue "XP PHE 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XP ARG 277": "NH1" <-> "NH2" Residue "XP PHE 291": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XP TYR 307": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XP ARG 313": "NH1" <-> "NH2" Residue "XP PHE 375": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XQ PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XQ ARG 168": "NH1" <-> "NH2" Residue "XR ARG 15": "NH1" <-> "NH2" Residue "XR ARG 16": "NH1" <-> "NH2" Residue "XR TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XR PHE 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XR ARG 52": "NH1" <-> "NH2" Residue "XR ARG 56": "NH1" <-> "NH2" Residue "XR TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XR ARG 150": "NH1" <-> "NH2" Residue "XR ARG 161": "NH1" <-> "NH2" Residue "XR ARG 164": "NH1" <-> "NH2" Residue "XS GLU 33": "OE1" <-> "OE2" Residue "XS ARG 67": "NH1" <-> "NH2" Residue "XS TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XT ARG 9": "NH1" <-> "NH2" Residue "XT ARG 78": "NH1" <-> "NH2" Residue "XT ARG 82": "NH1" <-> "NH2" Residue "XT ARG 85": "NH1" <-> "NH2" Residue "XT ARG 102": "NH1" <-> "NH2" Time to flip residues: 0.31s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 156070 Number of models: 1 Model: "" Number of chains: 90 Chain: "A1" Number of atoms: 1788 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1788 Classifications: {'peptide': 217} Link IDs: {'PTRANS': 13, 'TRANS': 203} Chain: "A2" Number of atoms: 3638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 449, 3638 Classifications: {'peptide': 449} Link IDs: {'PCIS': 3, 'PTRANS': 38, 'TRANS': 407} Chain breaks: 1 Chain: "A3" Number of atoms: 1229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1229 Classifications: {'peptide': 150} Link IDs: {'PTRANS': 10, 'TRANS': 139} Chain: "A5" Number of atoms: 483 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 483 Classifications: {'peptide': 55} Link IDs: {'PTRANS': 5, 'TRANS': 49} Chain: "A8" Number of atoms: 1203 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1203 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 8, 'TRANS': 133} Chain: "AA" Number of atoms: 16041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 758, 16041 Classifications: {'RNA': 758} Modifications used: {'rna2p_pur': 112, 'rna2p_pyr': 108, 'rna3p_pur': 284, 'rna3p_pyr': 254} Link IDs: {'rna2p': 219, 'rna3p': 538} Chain breaks: 14 Chain: "AE" Number of atoms: 2955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 361, 2955 Classifications: {'peptide': 361} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 331} Chain breaks: 1 Chain: "AF" Number of atoms: 3597 Number of conformers: 1 Conformer: "" Number of residues, atoms: 442, 3597 Classifications: {'peptide': 442} Link IDs: {'PTRANS': 36, 'TRANS': 405} Chain: "AI" Number of atoms: 1790 Number of conformers: 1 Conformer: "" Number of residues, atoms: 212, 1790 Classifications: {'peptide': 212} Link IDs: {'PCIS': 1, 'PTRANS': 24, 'TRANS': 186} Chain: "AK" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 272, 2034 Classifications: {'peptide': 272} Link IDs: {'PTRANS': 15, 'TRANS': 256} Chain breaks: 2 Chain: "AN" Number of atoms: 1432 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1432 Classifications: {'peptide': 171} Link IDs: {'PTRANS': 14, 'TRANS': 156} Chain: "AP" Number of atoms: 2565 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2565 Classifications: {'peptide': 310} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 287} Chain breaks: 2 Chain: "AR" Number of atoms: 2144 Number of conformers: 1 Conformer: "" Number of residues, atoms: 256, 2144 Classifications: {'peptide': 256} Link IDs: {'PTRANS': 18, 'TRANS': 237} Chain: "AT" Number of atoms: 1136 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1136 Classifications: {'peptide': 138} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 129} Chain: "AU" Number of atoms: 1423 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1423 Classifications: {'peptide': 175} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 160} Chain breaks: 1 Chain: "AV" Number of atoms: 1419 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1419 Classifications: {'peptide': 180} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 168} Chain: "AW" Number of atoms: 2243 Number of conformers: 1 Conformer: "" Number of residues, atoms: 277, 2243 Classifications: {'peptide': 277} Link IDs: {'PTRANS': 15, 'TRANS': 261} Chain: "AX" Number of atoms: 1391 Number of conformers: 1 Conformer: "" Number of residues, atoms: 165, 1391 Classifications: {'peptide': 165} Link IDs: {'PCIS': 2, 'PTRANS': 15, 'TRANS': 147} Chain: "AY" Number of atoms: 2741 Number of conformers: 1 Conformer: "" Number of residues, atoms: 334, 2741 Classifications: {'peptide': 334} Link IDs: {'PTRANS': 17, 'TRANS': 316} Chain breaks: 1 Chain: "Ae" Number of atoms: 927 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 927 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 12, 'TRANS': 103} Chain: "Af" Number of atoms: 1068 Number of conformers: 1 Conformer: "" Number of residues, atoms: 133, 1068 Classifications: {'peptide': 133} Link IDs: {'PTRANS': 6, 'TRANS': 126} Chain: "Ag" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1557 Classifications: {'peptide': 185} Link IDs: {'PTRANS': 10, 'TRANS': 174} Chain: "Al" Number of atoms: 1356 Number of conformers: 1 Conformer: "" Number of residues, atoms: 170, 1356 Classifications: {'peptide': 170} Link IDs: {'PTRANS': 17, 'TRANS': 152} Chain breaks: 1 Chain: "Ao" Number of atoms: 1058 Number of conformers: 1 Conformer: "" Number of residues, atoms: 133, 1058 Classifications: {'peptide': 133} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 118} Chain: "Ap" Number of atoms: 2347 Number of conformers: 1 Conformer: "" Number of residues, atoms: 288, 2347 Classifications: {'peptide': 288} Link IDs: {'PTRANS': 21, 'TRANS': 266} Chain: "At" Number of atoms: 1203 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1203 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 14, 'TRANS': 130} Chain: "Av" Number of atoms: 1661 Number of conformers: 1 Conformer: "" Number of residues, atoms: 196, 1661 Classifications: {'peptide': 196} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 185} Chain: "BA" Number of atoms: 5779 Number of conformers: 1 Conformer: "" Number of residues, atoms: 727, 5779 Classifications: {'peptide': 727} Link IDs: {'PCIS': 1, 'PTRANS': 41, 'TRANS': 684} Chain breaks: 3 Chain: "BB" Number of atoms: 2862 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2862 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 15, 'TRANS': 355} Chain breaks: 3 Chain: "BD" Number of atoms: 3339 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3339 Classifications: {'peptide': 417} Link IDs: {'PTRANS': 19, 'TRANS': 397} Chain: "BE" Number of atoms: 3178 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 3178 Classifications: {'peptide': 401} Link IDs: {'PTRANS': 25, 'TRANS': 375} Chain breaks: 1 Chain: "BF" Number of atoms: 2805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 341, 2805 Classifications: {'peptide': 341} Link IDs: {'PTRANS': 15, 'TRANS': 325} Chain breaks: 1 Chain: "BH" Number of atoms: 1831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1831 Classifications: {'peptide': 225} Link IDs: {'PTRANS': 16, 'TRANS': 208} Chain: "BI" Number of atoms: 2641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 323, 2641 Classifications: {'peptide': 323} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 303} Chain: "BJ" Number of atoms: 1329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1329 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 7, 'TRANS': 153} Chain: "BK" Number of atoms: 1922 Number of conformers: 1 Conformer: "" Number of residues, atoms: 242, 1922 Classifications: {'peptide': 242} Link IDs: {'PTRANS': 19, 'TRANS': 222} Chain breaks: 3 Chain: "BL" Number of atoms: 1887 Number of conformers: 1 Conformer: "" Number of residues, atoms: 234, 1887 Classifications: {'peptide': 234} Link IDs: {'PTRANS': 9, 'TRANS': 224} Chain breaks: 3 Chain: "BN" Number of atoms: 1793 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1793 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 8, 'TRANS': 205} Chain: "BO" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1665 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 12, 'TRANS': 198} Chain breaks: 1 Chain: "BQ" Number of atoms: 1429 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1429 Classifications: {'peptide': 185} Link IDs: {'PTRANS': 10, 'TRANS': 174} Chain: "BR" Number of atoms: 1650 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1650 Classifications: {'peptide': 195} Link IDs: {'PTRANS': 8, 'TRANS': 186} Chain: "BS" Number of atoms: 1185 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 1185 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 3, 'TRANS': 140} Chain: "BT" Number of atoms: 1380 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1380 Classifications: {'peptide': 167} Link IDs: {'PTRANS': 7, 'TRANS': 159} Chain: "BU" Number of atoms: 694 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 694 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 4, 'TRANS': 77} Chain: "BW" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 187, 1557 Classifications: {'peptide': 187} Link IDs: {'PTRANS': 11, 'TRANS': 175} Chain: "BX" Number of atoms: 867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 867 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain breaks: 1 Chain: "BZ" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1433 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 10, 'TRANS': 178} Chain: "Ba" Number of atoms: 1191 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 1191 Classifications: {'peptide': 135} Link IDs: {'PTRANS': 10, 'TRANS': 124} Chain: "Bb" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 805 Classifications: {'peptide': 103} Link IDs: {'PTRANS': 5, 'TRANS': 97} Chain: "Bc" Number of atoms: 1194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 137, 1194 Classifications: {'peptide': 137} Link IDs: {'PTRANS': 14, 'TRANS': 122} Chain: "Bf" Number of atoms: 676 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 676 Classifications: {'peptide': 80} Link IDs: {'PTRANS': 4, 'TRANS': 75} Chain breaks: 1 Chain: "Bg" Number of atoms: 656 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 656 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 6, 'TRANS': 75} Chain: "Bh" Number of atoms: 730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 730 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 6, 'TRANS': 84} Chain: "UA" Number of atoms: 230 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 230 Classifications: {'peptide': 46} Link IDs: {'TRANS': 45} Chain: "UB" Number of atoms: 45 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 45 Classifications: {'peptide': 9} Link IDs: {'TRANS': 8} Chain: "UC" Number of atoms: 70 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 70 Classifications: {'peptide': 14} Link IDs: {'TRANS': 13} Chain: "UD" Number of atoms: 40 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 40 Classifications: {'peptide': 8} Link IDs: {'TRANS': 7} Chain: "UE" Number of atoms: 60 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 60 Classifications: {'peptide': 12} Link IDs: {'TRANS': 11} Chain: "UF" Number of atoms: 695 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 695 Classifications: {'peptide': 139} Link IDs: {'TRANS': 138} Chain breaks: 6 Chain: "UG" Number of atoms: 95 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 95 Classifications: {'peptide': 19} Link IDs: {'TRANS': 18} Chain: "UH" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 85 Classifications: {'peptide': 17} Link IDs: {'TRANS': 16} Chain: "UI" Number of atoms: 195 Number of conformers: 1 Conformer: "" Number of residues, atoms: 39, 195 Classifications: {'peptide': 39} Link IDs: {'TRANS': 38} Chain: "UJ" Number of atoms: 125 Number of conformers: 1 Conformer: "" Number of residues, atoms: 25, 125 Classifications: {'peptide': 25} Link IDs: {'TRANS': 24} Chain: "UK" Number of atoms: 235 Number of conformers: 1 Conformer: "" Number of residues, atoms: 47, 235 Classifications: {'peptide': 47} Link IDs: {'TRANS': 46} Chain: "XA" Number of atoms: 1295 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1295 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 6, 'TRANS': 147} Chain: "XB" Number of atoms: 4944 Number of conformers: 1 Conformer: "" Number of residues, atoms: 614, 4944 Classifications: {'peptide': 614} Link IDs: {'PTRANS': 32, 'TRANS': 581} Chain breaks: 1 Chain: "XC" Number of atoms: 4652 Number of conformers: 1 Conformer: "" Number of residues, atoms: 584, 4652 Classifications: {'peptide': 584} Link IDs: {'PTRANS': 32, 'TRANS': 551} Chain breaks: 1 Chain: "XD" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 685 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'4HH:plan-3': 1} Unresolved non-hydrogen planarities: 1 Chain: "XE" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 685 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'4HH:plan-3': 1} Unresolved non-hydrogen planarities: 1 Chain: "XF" Number of atoms: 1264 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1264 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 10, 'TRANS': 150} Chain breaks: 2 Chain: "XG" Number of atoms: 1330 Number of conformers: 1 Conformer: "" Number of residues, atoms: 164, 1330 Classifications: {'peptide': 164} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 157} Chain breaks: 1 Chain: "XH" Number of atoms: 3208 Number of conformers: 1 Conformer: "" Number of residues, atoms: 402, 3208 Classifications: {'peptide': 402} Link IDs: {'PTRANS': 31, 'TRANS': 370} Chain breaks: 6 Chain: "XI" Number of atoms: 4736 Number of conformers: 1 Conformer: "" Number of residues, atoms: 597, 4736 Classifications: {'peptide': 597} Link IDs: {'PTRANS': 26, 'TRANS': 570} Chain breaks: 4 Chain: "XJ" Number of atoms: 1212 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1212 Classifications: {'peptide': 150} Link IDs: {'PTRANS': 6, 'TRANS': 143} Chain: "XL" Number of atoms: 4169 Number of conformers: 1 Conformer: "" Number of residues, atoms: 521, 4169 Classifications: {'peptide': 521} Link IDs: {'PTRANS': 19, 'TRANS': 501} Chain breaks: 1 Chain: "XM" Number of atoms: 744 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 744 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 4, 'TRANS': 86} Chain: "XN" Number of atoms: 4358 Number of conformers: 1 Conformer: "" Number of residues, atoms: 541, 4358 Classifications: {'peptide': 541} Link IDs: {'PTRANS': 48, 'TRANS': 492} Chain breaks: 2 Chain: "XO" Number of atoms: 3193 Number of conformers: 1 Conformer: "" Number of residues, atoms: 398, 3193 Classifications: {'peptide': 398} Link IDs: {'PTRANS': 18, 'TRANS': 379} Chain breaks: 2 Chain: "XP" Number of atoms: 2995 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2995 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 27, 'TRANS': 343} Chain: "XQ" Number of atoms: 2206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 283, 2206 Classifications: {'peptide': 283} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 268} Chain breaks: 1 Chain: "XR" Number of atoms: 1135 Number of conformers: 1 Conformer: "" Number of residues, atoms: 137, 1135 Classifications: {'peptide': 137} Link IDs: {'PTRANS': 3, 'TRANS': 133} Chain breaks: 1 Chain: "XS" Number of atoms: 1532 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1532 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 6, 'TRANS': 175} Chain: "XT" Number of atoms: 801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 801 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 8, 'TRANS': 88} Chain: "A5" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 4 Unusual residues: {'FES': 1} Classifications: {'undetermined': 1} Chain: "Av" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 44 Unusual residues: {'NAD': 1} Classifications: {'undetermined': 1} Chain: "BX" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "Bh" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "XA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "XB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "XL" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 64 Unusual residues: {'GTP': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 6949 SG CYSA5 57 154.261 82.238 136.137 1.00 46.57 S ATOM 6970 SG CYSA5 60 153.531 82.323 132.712 1.00 52.46 S ATOM 7049 SG CYSA5 70 149.619 81.669 133.496 1.00 46.81 S ATOM 7094 SG CYSA5 75 150.875 78.636 135.437 1.00 53.08 S ATOM A015O SG CYSBX 79 83.303 58.267 112.327 1.00142.84 S ATOM A016D SG CYSBX 82 83.520 55.565 109.649 1.00143.94 S ATOM A01CA SG CYSBX 116 83.751 59.220 108.589 1.00139.04 S ATOM A01D0 SG CYSBX 119 73.742 66.585 107.667 1.00136.31 S ATOM A01DP SG CYSBX 122 74.355 69.049 104.929 1.00135.67 S ATOM A01I0 SG CYSBX 140 72.981 70.214 108.347 1.00136.62 S ATOM A01IL SG CYSBX 143 70.721 68.465 106.039 1.00135.51 S ATOM A06C5 SG CYSBh 6 99.062 54.914 130.124 1.00105.34 S ATOM A06CX SG CYSBh 9 97.479 51.454 130.816 1.00108.72 S ATOM A06I9 SG CYSBh 32 100.514 52.715 132.854 1.00103.56 S ATOM A06IX SG CYSBh 35 100.709 51.406 129.318 1.00104.22 S ATOM A0925 SG CYSXA 116 107.524 160.846 151.824 1.00 35.47 S ATOM A092Y SG CYSXA 119 108.559 164.371 150.800 1.00 36.23 S ATOM A097Q SG CYSXA 140 111.249 161.817 152.291 1.00 36.79 S ATOM A098J SG CYSXA 143 109.147 163.423 154.342 1.00 38.75 S Time building chain proxies: 57.45, per 1000 atoms: 0.37 Number of scatterers: 156070 At special positions: 0 Unit cell: (217.21, 277.13, 274.99, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 8 Type Number sf(0) Zn 4 29.99 Fe 2 26.01 S 706 16.00 P 770 15.00 Mg 1 11.99 O 30454 8.00 N 28300 7.00 C 95833 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYSBA 354 " - pdb=" SG CYSBA 404 " distance=2.03 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=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 49.88 Conformation dependent library (CDL) restraints added in 18.1 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" FESA5 101 " pdb="FE1 FESA5 101 " - pdb=" SG CYSA5 60 " pdb="FE2 FESA5 101 " - pdb=" SG CYSA5 75 " pdb="FE2 FESA5 101 " - pdb=" SG CYSA5 70 " pdb="FE1 FESA5 101 " - pdb=" SG CYSA5 57 " Number of angles added : 8 Zn2+ tetrahedral coordination pdb=" ZNBX 201 " pdb="ZN ZNBX 201 " - pdb=" ND1 HISBX 113 " pdb="ZN ZNBX 201 " - pdb=" SG CYSBX 82 " pdb="ZN ZNBX 201 " - pdb=" SG CYSBX 116 " pdb="ZN ZNBX 201 " - pdb=" SG CYSBX 79 " pdb=" ZNBX 202 " pdb="ZN ZNBX 202 " - pdb=" SG CYSBX 140 " pdb="ZN ZNBX 202 " - pdb=" SG CYSBX 119 " pdb="ZN ZNBX 202 " - pdb=" SG CYSBX 143 " pdb="ZN ZNBX 202 " - pdb=" SG CYSBX 122 " pdb=" ZNBh 101 " pdb="ZN ZNBh 101 " - pdb=" SG CYSBh 9 " pdb="ZN ZNBh 101 " - pdb=" SG CYSBh 35 " pdb="ZN ZNBh 101 " - pdb=" SG CYSBh 32 " pdb="ZN ZNBh 101 " - pdb=" SG CYSBh 6 " pdb=" ZNXA 201 " pdb="ZN ZNXA 201 " - pdb=" SG CYSXA 143 " pdb="ZN ZNXA 201 " - pdb=" SG CYSXA 140 " pdb="ZN ZNXA 201 " - pdb=" SG CYSXA 119 " pdb="ZN ZNXA 201 " - pdb=" SG CYSXA 116 " Number of angles added : 21 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 32996 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 706 helices and 97 sheets defined 52.9% alpha, 8.5% beta 77 base pairs and 295 stacking pairs defined. Time for finding SS restraints: 94.50 Creating SS restraints... Processing helix chain 'A1' and resid 27 through 38 Processing helix chain 'A1' and resid 40 through 45 removed outlier: 4.170A pdb=" N ALAA1 44 " --> pdb=" O PROA1 40 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N TRPA1 45 " --> pdb=" O PROA1 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'A1' and resid 40 through 45' Processing helix chain 'A1' and resid 50 through 59 removed outlier: 4.118A pdb=" N GLYA1 59 " --> pdb=" O TYRA1 55 " (cutoff:3.500A) Processing helix chain 'A1' and resid 123 through 134 Processing helix chain 'A1' and resid 135 through 144 removed outlier: 4.856A pdb=" N SERA1 144 " --> pdb=" O ILEA1 140 " (cutoff:3.500A) Processing helix chain 'A1' and resid 150 through 189 Processing helix chain 'A1' and resid 193 through 205 Processing helix chain 'A1' and resid 207 through 226 Processing helix chain 'A2' and resid 9 through 18 removed outlier: 3.936A pdb=" N PHEA2 16 " --> pdb=" O ALAA2 12 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N VALA2 17 " --> pdb=" O PHEA2 13 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N ASPA2 18 " --> pdb=" O TYRA2 14 " (cutoff:3.500A) Processing helix chain 'A2' and resid 19 through 24 Processing helix chain 'A2' and resid 35 through 43 removed outlier: 4.405A pdb=" N ASNA2 41 " --> pdb=" O GLUA2 37 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N SERA2 43 " --> pdb=" O LEUA2 39 " (cutoff:3.500A) Processing helix chain 'A2' and resid 44 through 72 Processing helix chain 'A2' and resid 81 through 118 removed outlier: 4.115A pdb=" N LYSA2 85 " --> pdb=" O PROA2 81 " (cutoff:3.500A) Processing helix chain 'A2' and resid 131 through 137 removed outlier: 4.289A pdb=" N HISA2 135 " --> pdb=" O PROA2 131 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ASPA2 136 " --> pdb=" O PROA2 132 " (cutoff:3.500A) removed outlier: 5.054A pdb=" N LYSA2 137 " --> pdb=" O GLYA2 133 " (cutoff:3.500A) No H-bonds generated for 'chain 'A2' and resid 131 through 137' Processing helix chain 'A2' and resid 150 through 159 Processing helix chain 'A2' and resid 178 through 212 removed outlier: 4.517A pdb=" N TRPA2 208 " --> pdb=" O ALAA2 204 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N SERA2 209 " --> pdb=" O TYRA2 205 " (cutoff:3.500A) removed outlier: 5.422A pdb=" N ALAA2 212 " --> pdb=" O TRPA2 208 " (cutoff:3.500A) Processing helix chain 'A2' and resid 214 through 220 removed outlier: 4.249A pdb=" N TYRA2 218 " --> pdb=" O SERA2 214 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N THRA2 219 " --> pdb=" O ALAA2 215 " (cutoff:3.500A) removed outlier: 6.597A pdb=" N GLUA2 220 " --> pdb=" O TYRA2 216 " (cutoff:3.500A) No H-bonds generated for 'chain 'A2' and resid 214 through 220' Processing helix chain 'A2' and resid 228 through 233 removed outlier: 4.148A pdb=" N ALAA2 232 " --> pdb=" O PHEA2 228 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N ILEA2 233 " --> pdb=" O ALAA2 229 " (cutoff:3.500A) No H-bonds generated for 'chain 'A2' and resid 228 through 233' Processing helix chain 'A2' and resid 270 through 280 Processing helix chain 'A2' and resid 281 through 286 Processing helix chain 'A2' and resid 305 through 310 Proline residue: A2 310 - end of helix Processing helix chain 'A2' and resid 314 through 319 removed outlier: 3.872A pdb=" N GLUA2 319 " --> pdb=" O PROA2 315 " (cutoff:3.500A) Processing helix chain 'A2' and resid 332 through 341 removed outlier: 5.098A pdb=" N GLYA2 341 " --> pdb=" O ALAA2 337 " (cutoff:3.500A) Processing helix chain 'A2' and resid 362 through 367 removed outlier: 4.263A pdb=" N VALA2 366 " --> pdb=" O PROA2 362 " (cutoff:3.500A) Processing helix chain 'A2' and resid 368 through 387 Processing helix chain 'A2' and resid 394 through 402 removed outlier: 4.085A pdb=" N SERA2 398 " --> pdb=" O LYSA2 394 " (cutoff:3.500A) Processing helix chain 'A2' and resid 404 through 413 Processing helix chain 'A2' and resid 414 through 428 removed outlier: 4.435A pdb=" N ASPA2 418 " --> pdb=" O THRA2 414 " (cutoff:3.500A) Processing helix chain 'A2' and resid 443 through 449 Proline residue: A2 449 - end of helix Processing helix chain 'A3' and resid 78 through 89 Processing helix chain 'A3' and resid 102 through 113 Processing helix chain 'A3' and resid 122 through 131 Processing helix chain 'A3' and resid 137 through 146 Proline residue: A3 146 - end of helix Processing helix chain 'A3' and resid 157 through 200 removed outlier: 3.673A pdb=" N ASPA3 176 " --> pdb=" O META3 172 " (cutoff:3.500A) Processing helix chain 'A5' and resid 31 through 42 removed outlier: 4.831A pdb=" N LYSA5 38 " --> pdb=" O GLNA5 34 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VALA5 39 " --> pdb=" O LEUA5 35 " (cutoff:3.500A) removed outlier: 4.875A pdb=" N LEUA5 42 " --> pdb=" O LYSA5 38 " (cutoff:3.500A) Processing helix chain 'A5' and resid 43 through 48 Processing helix chain 'A5' and resid 72 through 79 removed outlier: 3.535A pdb=" N LYSA5 79 " --> pdb=" O CYSA5 75 " (cutoff:3.500A) Processing helix chain 'A8' and resid 44 through 50 removed outlier: 5.245A pdb=" N LYSA8 50 " --> pdb=" O GLUA8 46 " (cutoff:3.500A) Processing helix chain 'A8' and resid 67 through 74 Processing helix chain 'A8' and resid 102 through 107 removed outlier: 4.302A pdb=" N META8 106 " --> pdb=" O ASPA8 102 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N ARGA8 107 " --> pdb=" O VALA8 103 " (cutoff:3.500A) No H-bonds generated for 'chain 'A8' and resid 102 through 107' Processing helix chain 'A8' and resid 114 through 128 removed outlier: 4.966A pdb=" N ARGA8 128 " --> pdb=" O ARGA8 124 " (cutoff:3.500A) Processing helix chain 'A8' and resid 143 through 153 removed outlier: 4.362A pdb=" N GLYA8 150 " --> pdb=" O ASPA8 146 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N SERA8 151 " --> pdb=" O ILEA8 147 " (cutoff:3.500A) Processing helix chain 'A8' and resid 154 through 160 removed outlier: 3.833A pdb=" N ALAA8 159 " --> pdb=" O GLUA8 155 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N SERA8 160 " --> pdb=" O TRPA8 156 " (cutoff:3.500A) Processing helix chain 'A8' and resid 165 through 170 Proline residue: A8 170 - end of helix Processing helix chain 'AE' and resid 40 through 45 removed outlier: 4.005A pdb=" N TYRAE 45 " --> pdb=" O TRPAE 41 " (cutoff:3.500A) Processing helix chain 'AE' and resid 50 through 55 removed outlier: 3.839A pdb=" N ARGAE 54 " --> pdb=" O ARGAE 50 " (cutoff:3.500A) removed outlier: 5.244A pdb=" N ASPAE 55 " --> pdb=" O GLUAE 51 " (cutoff:3.500A) No H-bonds generated for 'chain 'AE' and resid 50 through 55' Processing helix chain 'AE' and resid 94 through 111 Processing helix chain 'AE' and resid 115 through 123 removed outlier: 3.831A pdb=" N ARGAE 119 " --> pdb=" O TYRAE 115 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N ALAAE 120 " --> pdb=" O GLNAE 116 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N TRPAE 121 " --> pdb=" O ASPAE 117 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ASPAE 122 " --> pdb=" O THRAE 118 " (cutoff:3.500A) Processing helix chain 'AE' and resid 198 through 209 Processing helix chain 'AE' and resid 257 through 262 removed outlier: 3.759A pdb=" N HISAE 262 " --> pdb=" O VALAE 258 " (cutoff:3.500A) Processing helix chain 'AE' and resid 370 through 375 removed outlier: 3.695A pdb=" N LEUAE 374 " --> pdb=" O ASPAE 370 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N ALAAE 375 " --> pdb=" O LEUAE 371 " (cutoff:3.500A) No H-bonds generated for 'chain 'AE' and resid 370 through 375' Processing helix chain 'AF' and resid 22 through 27 removed outlier: 4.493A pdb=" N ASPAF 26 " --> pdb=" O SERAF 22 " (cutoff:3.500A) Processing helix chain 'AF' and resid 140 through 162 removed outlier: 4.139A pdb=" N GLNAF 156 " --> pdb=" O METAF 152 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N ASNAF 157 " --> pdb=" O VALAF 153 " (cutoff:3.500A) removed outlier: 6.763A pdb=" N PHEAF 158 " --> pdb=" O ARGAF 154 " (cutoff:3.500A) removed outlier: 9.538A pdb=" N ALAAF 159 " --> pdb=" O CYSAF 155 " (cutoff:3.500A) removed outlier: 7.292A pdb=" N SERAF 160 " --> pdb=" O GLNAF 156 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N LYSAF 161 " --> pdb=" O ASNAF 157 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N TRPAF 162 " --> pdb=" O PHEAF 158 " (cutoff:3.500A) Processing helix chain 'AF' and resid 165 through 170 removed outlier: 4.984A pdb=" N TRPAF 170 " --> pdb=" O THRAF 166 " (cutoff:3.500A) Processing helix chain 'AF' and resid 205 through 210 removed outlier: 5.385A pdb=" N LEUAF 210 " --> pdb=" O PROAF 206 " (cutoff:3.500A) Processing helix chain 'AF' and resid 215 through 234 Processing helix chain 'AF' and resid 248 through 260 removed outlier: 3.933A pdb=" N TYRAF 252 " --> pdb=" O THRAF 248 " (cutoff:3.500A) Processing helix chain 'AF' and resid 286 through 294 removed outlier: 4.176A pdb=" N PHEAF 294 " --> pdb=" O PHEAF 290 " (cutoff:3.500A) Processing helix chain 'AF' and resid 339 through 347 removed outlier: 5.029A pdb=" N ASPAF 347 " --> pdb=" O ALAAF 343 " (cutoff:3.500A) Processing helix chain 'AF' and resid 352 through 372 removed outlier: 4.714A pdb=" N GLUAF 365 " --> pdb=" O ASPAF 361 " (cutoff:3.500A) removed outlier: 4.898A pdb=" N HISAF 366 " --> pdb=" O GLUAF 362 " (cutoff:3.500A) Proline residue: AF 372 - end of helix Processing helix chain 'AF' and resid 373 through 383 removed outlier: 4.300A pdb=" N GLNAF 378 " --> pdb=" O HISAF 374 " (cutoff:3.500A) Proline residue: AF 380 - end of helix Processing helix chain 'AF' and resid 399 through 417 removed outlier: 4.444A pdb=" N ASPAF 414 " --> pdb=" O GLUAF 410 " (cutoff:3.500A) removed outlier: 5.289A pdb=" N METAF 415 " --> pdb=" O ALAAF 411 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N TYRAF 416 " --> pdb=" O GLUAF 412 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N LYSAF 417 " --> pdb=" O SERAF 413 " (cutoff:3.500A) Processing helix chain 'AF' and resid 132 through 137 Processing helix chain 'AI' and resid 28 through 33 removed outlier: 3.883A pdb=" N VALAI 32 " --> pdb=" O PROAI 28 " (cutoff:3.500A) Processing helix chain 'AI' and resid 43 through 49 Processing helix chain 'AI' and resid 50 through 59 removed outlier: 4.598A pdb=" N THRAI 59 " --> pdb=" O METAI 55 " (cutoff:3.500A) Processing helix chain 'AI' and resid 60 through 68 Processing helix chain 'AI' and resid 82 through 87 removed outlier: 3.765A pdb=" N LEUAI 86 " --> pdb=" O ASPAI 82 " (cutoff:3.500A) Proline residue: AI 87 - end of helix No H-bonds generated for 'chain 'AI' and resid 82 through 87' Processing helix chain 'AI' and resid 92 through 97 removed outlier: 4.646A pdb=" N ASNAI 96 " --> pdb=" O CYSAI 92 " (cutoff:3.500A) Processing helix chain 'AI' and resid 140 through 147 Processing helix chain 'AI' and resid 158 through 166 Processing helix chain 'AI' and resid 181 through 198 Processing helix chain 'AI' and resid 202 through 208 Processing helix chain 'AI' and resid 214 through 219 removed outlier: 5.066A pdb=" N ASPAI 219 " --> pdb=" O PROAI 215 " (cutoff:3.500A) Processing helix chain 'AK' and resid 28 through 40 removed outlier: 3.757A pdb=" N LYSAK 34 " --> pdb=" O LEUAK 30 " (cutoff:3.500A) Processing helix chain 'AK' and resid 65 through 76 Processing helix chain 'AK' and resid 78 through 94 removed outlier: 4.452A pdb=" N PHEAK 82 " --> pdb=" O LYSAK 78 " (cutoff:3.500A) Proline residue: AK 92 - end of helix Processing helix chain 'AK' and resid 120 through 130 Processing helix chain 'AK' and resid 150 through 162 Proline residue: AK 162 - end of helix Processing helix chain 'AK' and resid 172 through 188 Processing helix chain 'AK' and resid 207 through 235 removed outlier: 3.542A pdb=" N ARGAK 216 " --> pdb=" O GLUAK 212 " (cutoff:3.500A) Processing helix chain 'AK' and resid 246 through 257 removed outlier: 4.162A pdb=" N ALAAK 257 " --> pdb=" O ALAAK 253 " (cutoff:3.500A) Processing helix chain 'AK' and resid 258 through 268 removed outlier: 4.587A pdb=" N ALAAK 268 " --> pdb=" O ALAAK 264 " (cutoff:3.500A) Processing helix chain 'AK' and resid 270 through 290 removed outlier: 3.546A pdb=" N ALAAK 290 " --> pdb=" O ALAAK 286 " (cutoff:3.500A) Processing helix chain 'AK' and resid 294 through 304 removed outlier: 4.493A pdb=" N ALAAK 303 " --> pdb=" O ALAAK 299 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N ALAAK 304 " --> pdb=" O ALAAK 300 " (cutoff:3.500A) Processing helix chain 'AK' and resid 138 through 143 removed outlier: 3.879A pdb=" N GLYAK 143 " --> pdb=" O PROAK 138 " (cutoff:3.500A) No H-bonds generated for 'chain 'AK' and resid 138 through 143' Processing helix chain 'AN' and resid 28 through 33 removed outlier: 5.652A pdb=" N SERAN 33 " --> pdb=" O TYRAN 29 " (cutoff:3.500A) Processing helix chain 'AN' and resid 38 through 43 removed outlier: 4.971A pdb=" N GLUAN 42 " --> pdb=" O CYSAN 38 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N ARGAN 43 " --> pdb=" O ARGAN 39 " (cutoff:3.500A) No H-bonds generated for 'chain 'AN' and resid 38 through 43' Processing helix chain 'AN' and resid 53 through 66 removed outlier: 3.578A pdb=" N TYRAN 64 " --> pdb=" O VALAN 60 " (cutoff:3.500A) Processing helix chain 'AN' and resid 87 through 92 removed outlier: 3.602A pdb=" N VALAN 91 " --> pdb=" O ASNAN 87 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N VALAN 92 " --> pdb=" O ILEAN 88 " (cutoff:3.500A) No H-bonds generated for 'chain 'AN' and resid 87 through 92' Processing helix chain 'AN' and resid 96 through 101 Processing helix chain 'AN' and resid 117 through 125 Processing helix chain 'AN' and resid 126 through 142 Processing helix chain 'AN' and resid 145 through 157 Proline residue: AN 152 - end of helix removed outlier: 5.086A pdb=" N TRPAN 157 " --> pdb=" O LEUAN 153 " (cutoff:3.500A) Processing helix chain 'AN' and resid 164 through 169 removed outlier: 4.196A pdb=" N ALAAN 167 " --> pdb=" O HISAN 164 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N ASPAN 168 " --> pdb=" O PROAN 165 " (cutoff:3.500A) Processing helix chain 'AP' and resid 16 through 22 Proline residue: AP 22 - end of helix Processing helix chain 'AP' and resid 27 through 33 removed outlier: 4.561A pdb=" N ILEAP 31 " --> pdb=" O PROAP 27 " (cutoff:3.500A) Proline residue: AP 33 - end of helix Processing helix chain 'AP' and resid 80 through 88 Proline residue: AP 88 - end of helix Processing helix chain 'AP' and resid 93 through 98 removed outlier: 4.565A pdb=" N THRAP 98 " --> pdb=" O ILEAP 94 " (cutoff:3.500A) Processing helix chain 'AP' and resid 127 through 136 removed outlier: 4.938A pdb=" N ASNAP 131 " --> pdb=" O SERAP 127 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N VALAP 136 " --> pdb=" O ASPAP 132 " (cutoff:3.500A) Processing helix chain 'AP' and resid 150 through 155 Proline residue: AP 155 - end of helix Processing helix chain 'AP' and resid 176 through 187 Processing helix chain 'AP' and resid 196 through 204 Processing helix chain 'AP' and resid 207 through 212 removed outlier: 4.052A pdb=" N ILEAP 211 " --> pdb=" O GLYAP 207 " (cutoff:3.500A) removed outlier: 5.169A pdb=" N VALAP 212 " --> pdb=" O GLUAP 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'AP' and resid 207 through 212' Processing helix chain 'AP' and resid 238 through 249 Processing helix chain 'AP' and resid 258 through 268 Proline residue: AP 268 - end of helix Processing helix chain 'AP' and resid 281 through 288 Processing helix chain 'AP' and resid 298 through 304 Processing helix chain 'AP' and resid 305 through 310 Processing helix chain 'AP' and resid 311 through 316 removed outlier: 4.374A pdb=" N ARGAP 315 " --> pdb=" O ALAAP 312 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N ARGAP 316 " --> pdb=" O ALAAP 313 " (cutoff:3.500A) Processing helix chain 'AP' and resid 68 through 73 removed outlier: 4.343A pdb=" N ARGAP 73 " --> pdb=" O SERAP 68 " (cutoff:3.500A) No H-bonds generated for 'chain 'AP' and resid 68 through 73' Processing helix chain 'AR' and resid 62 through 81 Processing helix chain 'AR' and resid 88 through 107 removed outlier: 3.881A pdb=" N ALAAR 92 " --> pdb=" O ALAAR 88 " (cutoff:3.500A) Processing helix chain 'AR' and resid 108 through 119 Processing helix chain 'AR' and resid 121 through 137 Proline residue: AR 133 - end of helix Processing helix chain 'AR' and resid 167 through 172 removed outlier: 5.059A pdb=" N ASPAR 172 " --> pdb=" O ARGAR 168 " (cutoff:3.500A) Processing helix chain 'AR' and resid 202 through 218 removed outlier: 3.714A pdb=" N LYSAR 215 " --> pdb=" O ARGAR 211 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N PHEAR 216 " --> pdb=" O TRPAR 212 " (cutoff:3.500A) Processing helix chain 'AR' and resid 219 through 236 Processing helix chain 'AR' and resid 242 through 247 removed outlier: 5.980A pdb=" N ASPAR 247 " --> pdb=" O PROAR 243 " (cutoff:3.500A) Processing helix chain 'AR' and resid 251 through 266 Processing helix chain 'AT' and resid 10 through 15 Processing helix chain 'AT' and resid 17 through 25 removed outlier: 4.834A pdb=" N SERAT 22 " --> pdb=" O ASNAT 18 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N ARGAT 23 " --> pdb=" O ALAAT 19 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N LEUAT 24 " --> pdb=" O PHEAT 20 " (cutoff:3.500A) Proline residue: AT 25 - end of helix Processing helix chain 'AT' and resid 26 through 41 Processing helix chain 'AT' and resid 49 through 54 Processing helix chain 'AT' and resid 121 through 139 Processing helix chain 'AU' and resid 13 through 22 removed outlier: 3.669A pdb=" N ARGAU 19 " --> pdb=" O LEUAU 15 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ILEAU 20 " --> pdb=" O GLUAU 16 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N SERAU 22 " --> pdb=" O ASPAU 18 " (cutoff:3.500A) Processing helix chain 'AU' and resid 26 through 31 Processing helix chain 'AU' and resid 32 through 52 Processing helix chain 'AU' and resid 53 through 74 Processing helix chain 'AU' and resid 76 through 88 Processing helix chain 'AU' and resid 92 through 103 Processing helix chain 'AU' and resid 104 through 117 removed outlier: 5.384A pdb=" N ARGAU 117 " --> pdb=" O LEUAU 113 " (cutoff:3.500A) Processing helix chain 'AU' and resid 130 through 136 removed outlier: 4.005A pdb=" N TYRAU 134 " --> pdb=" O PROAU 130 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N LEUAU 136 " --> pdb=" O GLUAU 132 " (cutoff:3.500A) Processing helix chain 'AU' and resid 165 through 184 removed outlier: 4.308A pdb=" N GLYAU 183 " --> pdb=" O VALAU 179 " (cutoff:3.500A) Proline residue: AU 184 - end of helix Processing helix chain 'AU' and resid 190 through 203 removed outlier: 5.150A pdb=" N TRPAU 198 " --> pdb=" O LEUAU 194 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N LYSAU 199 " --> pdb=" O ILEAU 195 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N GLUAU 200 " --> pdb=" O ASPAU 196 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N PHEAU 201 " --> pdb=" O ALAAU 197 " (cutoff:3.500A) removed outlier: 5.385A pdb=" N VALAU 203 " --> pdb=" O LYSAU 199 " (cutoff:3.500A) Processing helix chain 'AV' and resid 12 through 24 Proline residue: AV 21 - end of helix removed outlier: 3.811A pdb=" N ASNAV 24 " --> pdb=" O ASNAV 20 " (cutoff:3.500A) Processing helix chain 'AV' and resid 172 through 178 Processing helix chain 'AW' and resid 109 through 129 Proline residue: AW 129 - end of helix Processing helix chain 'AW' and resid 141 through 153 removed outlier: 3.756A pdb=" N ILEAW 147 " --> pdb=" O LYSAW 143 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ASPAW 148 " --> pdb=" O LYSAW 144 " (cutoff:3.500A) Processing helix chain 'AW' and resid 156 through 167 Processing helix chain 'AW' and resid 169 through 190 Processing helix chain 'AW' and resid 249 through 260 Processing helix chain 'AW' and resid 71 through 77 removed outlier: 4.104A pdb=" N LEUAW 76 " --> pdb=" O ILEAW 71 " (cutoff:3.500A) Proline residue: AW 77 - end of helix No H-bonds generated for 'chain 'AW' and resid 71 through 77' Processing helix chain 'AX' and resid 66 through 71 removed outlier: 4.483A pdb=" N TYRAX 70 " --> pdb=" O ARGAX 66 " (cutoff:3.500A) removed outlier: 5.623A pdb=" N GLNAX 71 " --> pdb=" O THRAX 67 " (cutoff:3.500A) No H-bonds generated for 'chain 'AX' and resid 66 through 71' Processing helix chain 'AX' and resid 100 through 112 removed outlier: 3.766A pdb=" N TYRAX 104 " --> pdb=" O CYSAX 100 " (cutoff:3.500A) Processing helix chain 'AX' and resid 121 through 127 Processing helix chain 'AX' and resid 130 through 139 Processing helix chain 'AX' and resid 147 through 154 removed outlier: 3.998A pdb=" N VALAX 151 " --> pdb=" O LEUAX 147 " (cutoff:3.500A) removed outlier: 5.194A pdb=" N ASNAX 153 " --> pdb=" O ASPAX 149 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N ASNAX 154 " --> pdb=" O SERAX 150 " (cutoff:3.500A) Processing helix chain 'AX' and resid 168 through 179 Processing helix chain 'AY' and resid 8 through 14 removed outlier: 3.807A pdb=" N ARGAY 14 " --> pdb=" O LYSAY 10 " (cutoff:3.500A) Processing helix chain 'AY' and resid 35 through 41 Processing helix chain 'AY' and resid 52 through 64 removed outlier: 4.638A pdb=" N GLUAY 57 " --> pdb=" O ARGAY 53 " (cutoff:3.500A) removed outlier: 5.109A pdb=" N LEUAY 58 " --> pdb=" O GLUAY 54 " (cutoff:3.500A) removed outlier: 5.235A pdb=" N HISAY 64 " --> pdb=" O GLUAY 60 " (cutoff:3.500A) Processing helix chain 'AY' and resid 86 through 98 Processing helix chain 'AY' and resid 171 through 176 removed outlier: 4.139A pdb=" N VALAY 175 " --> pdb=" O SERAY 171 " (cutoff:3.500A) removed outlier: 5.448A pdb=" N ARGAY 176 " --> pdb=" O VALAY 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'AY' and resid 171 through 176' Processing helix chain 'AY' and resid 233 through 239 Processing helix chain 'AY' and resid 250 through 311 Proline residue: AY 276 - end of helix Processing helix chain 'AY' and resid 318 through 340 Processing helix chain 'Ae' and resid 51 through 56 removed outlier: 4.308A pdb=" N ASPAe 55 " --> pdb=" O PROAe 51 " (cutoff:3.500A) Processing helix chain 'Ae' and resid 83 through 96 Proline residue: Ae 88 - end of helix Processing helix chain 'Ae' and resid 136 through 141 removed outlier: 4.252A pdb=" N ILEAe 140 " --> pdb=" O ASPAe 136 " (cutoff:3.500A) removed outlier: 5.382A pdb=" N ARGAe 141 " --> pdb=" O GLUAe 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ae' and resid 136 through 141' Processing helix chain 'Ae' and resid 149 through 155 Processing helix chain 'Af' and resid 66 through 71 removed outlier: 3.962A pdb=" N LEUAf 70 " --> pdb=" O HISAf 66 " (cutoff:3.500A) Processing helix chain 'Af' and resid 83 through 88 removed outlier: 3.927A pdb=" N PHEAf 87 " --> pdb=" O LEUAf 83 " (cutoff:3.500A) removed outlier: 5.258A pdb=" N ARGAf 88 " --> pdb=" O SERAf 84 " (cutoff:3.500A) No H-bonds generated for 'chain 'Af' and resid 83 through 88' Processing helix chain 'Af' and resid 103 through 123 removed outlier: 4.490A pdb=" N ALAAf 121 " --> pdb=" O GLUAf 117 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N THRAf 122 " --> pdb=" O GLUAf 118 " (cutoff:3.500A) Processing helix chain 'Af' and resid 125 through 141 Processing helix chain 'Af' and resid 148 through 162 removed outlier: 4.234A pdb=" N TRPAf 152 " --> pdb=" O ALAAf 148 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N ARGAf 153 " --> pdb=" O LEUAf 149 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N TRPAf 158 " --> pdb=" O ARGAf 154 " (cutoff:3.500A) removed outlier: 5.921A pdb=" N ASNAf 159 " --> pdb=" O ARGAf 155 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N LEUAf 160 " --> pdb=" O HISAf 156 " (cutoff:3.500A) removed outlier: 5.166A pdb=" N ARGAf 162 " --> pdb=" O TRPAf 158 " (cutoff:3.500A) Processing helix chain 'Ag' and resid 23 through 32 Processing helix chain 'Ag' and resid 33 through 41 Proline residue: Ag 41 - end of helix Processing helix chain 'Ag' and resid 75 through 90 removed outlier: 5.335A pdb=" N ALAAg 90 " --> pdb=" O LEUAg 86 " (cutoff:3.500A) Processing helix chain 'Ag' and resid 98 through 103 removed outlier: 4.746A pdb=" N HISAg 103 " --> pdb=" O ALAAg 99 " (cutoff:3.500A) Processing helix chain 'Ag' and resid 114 through 119 removed outlier: 5.481A pdb=" N TRPAg 118 " --> pdb=" O ASNAg 114 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N ASNAg 119 " --> pdb=" O PROAg 115 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ag' and resid 114 through 119' Processing helix chain 'Ag' and resid 137 through 167 Processing helix chain 'Ag' and resid 171 through 186 Processing helix chain 'Al' and resid 40 through 48 Processing helix chain 'Al' and resid 54 through 60 Processing helix chain 'Al' and resid 75 through 86 Proline residue: Al 86 - end of helix Processing helix chain 'Al' and resid 93 through 99 Proline residue: Al 99 - end of helix Processing helix chain 'Al' and resid 172 through 185 Proline residue: Al 185 - end of helix Processing helix chain 'Al' and resid 202 through 217 removed outlier: 4.263A pdb=" N GLYAl 217 " --> pdb=" O LEUAl 213 " (cutoff:3.500A) Processing helix chain 'Ao' and resid 60 through 69 Processing helix chain 'Ao' and resid 78 through 83 Processing helix chain 'Ao' and resid 97 through 128 Processing helix chain 'Ao' and resid 136 through 143 Processing helix chain 'Ap' and resid 79 through 86 removed outlier: 4.051A pdb=" N HISAp 84 " --> pdb=" O GLNAp 80 " (cutoff:3.500A) Processing helix chain 'Ap' and resid 138 through 144 removed outlier: 3.990A pdb=" N TRPAp 142 " --> pdb=" O SERAp 138 " (cutoff:3.500A) removed outlier: 5.276A pdb=" N ARGAp 144 " --> pdb=" O SERAp 140 " (cutoff:3.500A) Processing helix chain 'Ap' and resid 148 through 153 removed outlier: 3.699A pdb=" N THRAp 152 " --> pdb=" O TYRAp 148 " (cutoff:3.500A) Proline residue: Ap 153 - end of helix No H-bonds generated for 'chain 'Ap' and resid 148 through 153' Processing helix chain 'Ap' and resid 187 through 194 Processing helix chain 'Ap' and resid 195 through 211 removed outlier: 3.643A pdb=" N LYSAp 199 " --> pdb=" O HISAp 195 " (cutoff:3.500A) Processing helix chain 'Ap' and resid 215 through 221 removed outlier: 4.191A pdb=" N LYSAp 219 " --> pdb=" O PHEAp 215 " (cutoff:3.500A) removed outlier: 5.122A pdb=" N PHEAp 221 " --> pdb=" O LYSAp 217 " (cutoff:3.500A) Processing helix chain 'Ap' and resid 252 through 275 Processing helix chain 'Ap' and resid 284 through 303 removed outlier: 3.742A pdb=" N VALAp 293 " --> pdb=" O ASPAp 289 " (cutoff:3.500A) Processing helix chain 'Ap' and resid 72 through 77 removed outlier: 3.866A pdb=" N ARGAp 75 " --> pdb=" O GLYAp 72 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N SERAp 76 " --> pdb=" O ASPAp 73 " (cutoff:3.500A) Processing helix chain 'At' and resid 10 through 20 removed outlier: 4.070A pdb=" N HISAt 20 " --> pdb=" O ARGAt 16 " (cutoff:3.500A) Processing helix chain 'At' and resid 23 through 47 Proline residue: At 47 - end of helix Processing helix chain 'At' and resid 64 through 75 removed outlier: 4.287A pdb=" N ARGAt 73 " --> pdb=" O SERAt 69 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N GLYAt 74 " --> pdb=" O ASNAt 70 " (cutoff:3.500A) Processing helix chain 'At' and resid 79 through 89 Proline residue: At 89 - end of helix Processing helix chain 'At' and resid 94 through 106 removed outlier: 5.329A pdb=" N ARGAt 106 " --> pdb=" O ARGAt 102 " (cutoff:3.500A) Processing helix chain 'At' and resid 124 through 130 Processing helix chain 'At' and resid 148 through 154 removed outlier: 4.109A pdb=" N LEUAt 154 " --> pdb=" O SERAt 150 " (cutoff:3.500A) Processing helix chain 'Av' and resid 27 through 32 Processing helix chain 'Av' and resid 54 through 61 removed outlier: 5.470A pdb=" N THRAv 61 " --> pdb=" O GLUAv 57 " (cutoff:3.500A) Processing helix chain 'Av' and resid 77 through 89 Proline residue: Av 89 - end of helix Processing helix chain 'Av' and resid 93 through 98 removed outlier: 4.409A pdb=" N VALAv 97 " --> pdb=" O GLUAv 93 " (cutoff:3.500A) Proline residue: Av 98 - end of helix No H-bonds generated for 'chain 'Av' and resid 93 through 98' Processing helix chain 'Av' and resid 114 through 119 removed outlier: 4.114A pdb=" N ASNAv 118 " --> pdb=" O ARGAv 114 " (cutoff:3.500A) removed outlier: 5.107A pdb=" N TYRAv 119 " --> pdb=" O TRPAv 115 " (cutoff:3.500A) No H-bonds generated for 'chain 'Av' and resid 114 through 119' Processing helix chain 'Av' and resid 120 through 133 Processing helix chain 'Av' and resid 159 through 222 removed outlier: 4.910A pdb=" N ARGAv 163 " --> pdb=" O GLUAv 159 " (cutoff:3.500A) removed outlier: 6.169A pdb=" N TYRAv 166 " --> pdb=" O ALAAv 162 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N ARGAv 167 " --> pdb=" O ARGAv 163 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N SERAv 168 " --> pdb=" O ARGAv 164 " (cutoff:3.500A) removed outlier: 6.001A pdb=" N THRAv 181 " --> pdb=" O LEUAv 177 " (cutoff:3.500A) removed outlier: 7.984A pdb=" N LYSAv 182 " --> pdb=" O VALAv 178 " (cutoff:3.500A) removed outlier: 8.210A pdb=" N ARGAv 183 " --> pdb=" O GLYAv 179 " (cutoff:3.500A) removed outlier: 6.172A pdb=" N METAv 184 " --> pdb=" O METAv 180 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N PHEAv 196 " --> pdb=" O ARGAv 192 " (cutoff:3.500A) Processing helix chain 'BA' and resid 32 through 37 Proline residue: BA 37 - end of helix Processing helix chain 'BA' and resid 66 through 83 removed outlier: 3.523A pdb=" N GLUBA 70 " --> pdb=" O ILEBA 66 " (cutoff:3.500A) Processing helix chain 'BA' and resid 163 through 174 Processing helix chain 'BA' and resid 176 through 195 removed outlier: 5.204A pdb=" N SERBA 192 " --> pdb=" O ALABA 188 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N PHEBA 193 " --> pdb=" O SERBA 189 " (cutoff:3.500A) removed outlier: 5.498A pdb=" N SERBA 195 " --> pdb=" O VALBA 191 " (cutoff:3.500A) Processing helix chain 'BA' and resid 196 through 208 removed outlier: 4.200A pdb=" N ALABA 208 " --> pdb=" O THRBA 204 " (cutoff:3.500A) Processing helix chain 'BA' and resid 235 through 253 Proline residue: BA 239 - end of helix Processing helix chain 'BA' and resid 256 through 264 removed outlier: 4.548A pdb=" N LEUBA 260 " --> pdb=" O GLNBA 256 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N SERBA 261 " --> pdb=" O PROBA 257 " (cutoff:3.500A) Proline residue: BA 264 - end of helix Processing helix chain 'BA' and resid 265 through 278 removed outlier: 4.441A pdb=" N LYSBA 278 " --> pdb=" O METBA 274 " (cutoff:3.500A) Processing helix chain 'BA' and resid 281 through 287 removed outlier: 4.074A pdb=" N TRPBA 285 " --> pdb=" O GLUBA 281 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N PHEBA 286 " --> pdb=" O PROBA 282 " (cutoff:3.500A) Processing helix chain 'BA' and resid 315 through 328 Processing helix chain 'BA' and resid 335 through 342 removed outlier: 5.248A pdb=" N THRBA 342 " --> pdb=" O LEUBA 338 " (cutoff:3.500A) Processing helix chain 'BA' and resid 343 through 358 Proline residue: BA 358 - end of helix Processing helix chain 'BA' and resid 363 through 382 Processing helix chain 'BA' and resid 387 through 405 Processing helix chain 'BA' and resid 408 through 418 Processing helix chain 'BA' and resid 424 through 435 removed outlier: 3.652A pdb=" N PHEBA 428 " --> pdb=" O GLYBA 424 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ARGBA 433 " --> pdb=" O ALABA 429 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N THRBA 434 " --> pdb=" O ALABA 430 " (cutoff:3.500A) removed outlier: 5.735A pdb=" N LYSBA 435 " --> pdb=" O VALBA 431 " (cutoff:3.500A) Processing helix chain 'BA' and resid 436 through 458 Processing helix chain 'BA' and resid 459 through 478 removed outlier: 5.452A pdb=" N VALBA 478 " --> pdb=" O LEUBA 474 " (cutoff:3.500A) Processing helix chain 'BA' and resid 479 through 491 Processing helix chain 'BA' and resid 492 through 501 removed outlier: 4.944A pdb=" N LEUBA 501 " --> pdb=" O LEUBA 497 " (cutoff:3.500A) Processing helix chain 'BA' and resid 503 through 514 Processing helix chain 'BA' and resid 515 through 522 Proline residue: BA 522 - end of helix Processing helix chain 'BA' and resid 527 through 542 removed outlier: 5.092A pdb=" N ASNBA 542 " --> pdb=" O ARGBA 538 " (cutoff:3.500A) Processing helix chain 'BA' and resid 567 through 572 Processing helix chain 'BA' and resid 573 through 579 removed outlier: 5.000A pdb=" N ASPBA 579 " --> pdb=" O LEUBA 575 " (cutoff:3.500A) Processing helix chain 'BA' and resid 585 through 591 removed outlier: 4.680A pdb=" N METBA 589 " --> pdb=" O HISBA 585 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N ALABA 590 " --> pdb=" O SERBA 586 " (cutoff:3.500A) removed outlier: 5.449A pdb=" N THRBA 591 " --> pdb=" O SERBA 587 " (cutoff:3.500A) No H-bonds generated for 'chain 'BA' and resid 585 through 591' Processing helix chain 'BA' and resid 593 through 606 Proline residue: BA 604 - end of helix Processing helix chain 'BA' and resid 613 through 627 Processing helix chain 'BA' and resid 629 through 650 Processing helix chain 'BA' and resid 656 through 664 Processing helix chain 'BA' and resid 671 through 687 Processing helix chain 'BA' and resid 720 through 725 removed outlier: 5.438A pdb=" N LYSBA 725 " --> pdb=" O SERBA 721 " (cutoff:3.500A) Processing helix chain 'BA' and resid 728 through 736 removed outlier: 4.508A pdb=" N SERBA 732 " --> pdb=" O PROBA 728 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N LEUBA 733 " --> pdb=" O LEUBA 729 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N HISBA 734 " --> pdb=" O LEUBA 730 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N SERBA 735 " --> pdb=" O SERBA 731 " (cutoff:3.500A) removed outlier: 5.207A pdb=" N LYSBA 736 " --> pdb=" O SERBA 732 " (cutoff:3.500A) No H-bonds generated for 'chain 'BA' and resid 728 through 736' Processing helix chain 'BA' and resid 737 through 743 removed outlier: 4.798A pdb=" N HISBA 743 " --> pdb=" O ARGBA 739 " (cutoff:3.500A) Processing helix chain 'BA' and resid 762 through 772 removed outlier: 4.139A pdb=" N PHEBA 768 " --> pdb=" O ILEBA 764 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N VALBA 769 " --> pdb=" O ARGBA 765 " (cutoff:3.500A) removed outlier: 4.884A pdb=" N TYRBA 770 " --> pdb=" O ALABA 766 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N ARGBA 771 " --> pdb=" O ARGBA 767 " (cutoff:3.500A) removed outlier: 6.121A pdb=" N ARGBA 772 " --> pdb=" O PHEBA 768 " (cutoff:3.500A) Processing helix chain 'BA' and resid 773 through 778 removed outlier: 3.824A pdb=" N PHEBA 777 " --> pdb=" O ASPBA 773 " (cutoff:3.500A) removed outlier: 5.171A pdb=" N ASPBA 778 " --> pdb=" O LYSBA 774 " (cutoff:3.500A) No H-bonds generated for 'chain 'BA' and resid 773 through 778' Processing helix chain 'BA' and resid 819 through 824 Processing helix chain 'BA' and resid 151 through 156 removed outlier: 4.291A pdb=" N ASPBA 156 " --> pdb=" O ASPBA 151 " (cutoff:3.500A) No H-bonds generated for 'chain 'BA' and resid 151 through 156' Processing helix chain 'BA' and resid 705 through 710 removed outlier: 3.831A pdb=" N LYSBA 710 " --> pdb=" O PROBA 705 " (cutoff:3.500A) No H-bonds generated for 'chain 'BA' and resid 705 through 710' Processing helix chain 'BB' and resid 75 through 98 removed outlier: 4.185A pdb=" N THRBB 89 " --> pdb=" O TYRBB 85 " (cutoff:3.500A) Processing helix chain 'BB' and resid 101 through 113 Processing helix chain 'BB' and resid 119 through 140 Processing helix chain 'BB' and resid 151 through 156 removed outlier: 3.708A pdb=" N CYSBB 155 " --> pdb=" O LEUBB 151 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N TRPBB 156 " --> pdb=" O ARGBB 152 " (cutoff:3.500A) No H-bonds generated for 'chain 'BB' and resid 151 through 156' Processing helix chain 'BB' and resid 169 through 189 removed outlier: 4.386A pdb=" N GLYBB 189 " --> pdb=" O ARGBB 185 " (cutoff:3.500A) Processing helix chain 'BB' and resid 194 through 200 removed outlier: 5.626A pdb=" N GLYBB 200 " --> pdb=" O TRPBB 196 " (cutoff:3.500A) Processing helix chain 'BB' and resid 230 through 236 Proline residue: BB 236 - end of helix Processing helix chain 'BB' and resid 239 through 248 Processing helix chain 'BB' and resid 276 through 292 removed outlier: 4.771A pdb=" N ALABB 292 " --> pdb=" O ALABB 288 " (cutoff:3.500A) Processing helix chain 'BB' and resid 305 through 319 Processing helix chain 'BB' and resid 320 through 329 removed outlier: 3.851A pdb=" N ALABB 329 " --> pdb=" O ALABB 325 " (cutoff:3.500A) Processing helix chain 'BB' and resid 330 through 339 removed outlier: 4.455A pdb=" N ALABB 338 " --> pdb=" O ALABB 334 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N ALABB 339 " --> pdb=" O ALABB 335 " (cutoff:3.500A) Processing helix chain 'BB' and resid 346 through 360 removed outlier: 4.428A pdb=" N HISBB 359 " --> pdb=" O GLUBB 355 " (cutoff:3.500A) removed outlier: 5.024A pdb=" N ASPBB 360 " --> pdb=" O ASNBB 356 " (cutoff:3.500A) Processing helix chain 'BB' and resid 361 through 373 Processing helix chain 'BB' and resid 376 through 381 Proline residue: BB 381 - end of helix Processing helix chain 'BB' and resid 382 through 403 Processing helix chain 'BB' and resid 404 through 413 Proline residue: BB 408 - end of helix removed outlier: 4.623A pdb=" N LEUBB 413 " --> pdb=" O LEUBB 409 " (cutoff:3.500A) Processing helix chain 'BB' and resid 414 through 422 Processing helix chain 'BB' and resid 423 through 450 removed outlier: 4.254A pdb=" N ALABB 450 " --> pdb=" O ALABB 446 " (cutoff:3.500A) Processing helix chain 'BD' and resid 129 through 139 Processing helix chain 'BD' and resid 142 through 149 Processing helix chain 'BD' and resid 167 through 176 Processing helix chain 'BD' and resid 178 through 200 removed outlier: 4.078A pdb=" N ARGBD 182 " --> pdb=" O ILEBD 178 " (cutoff:3.500A) Processing helix chain 'BD' and resid 207 through 222 Processing helix chain 'BD' and resid 223 through 239 Processing helix chain 'BD' and resid 254 through 271 removed outlier: 4.675A pdb=" N ALABD 259 " --> pdb=" O VALBD 255 " (cutoff:3.500A) removed outlier: 5.943A pdb=" N CYSBD 260 " --> pdb=" O TYRBD 256 " (cutoff:3.500A) removed outlier: 4.875A pdb=" N ALABD 271 " --> pdb=" O GLUBD 267 " (cutoff:3.500A) Processing helix chain 'BD' and resid 274 through 284 Proline residue: BD 284 - end of helix Processing helix chain 'BD' and resid 285 through 301 Processing helix chain 'BD' and resid 309 through 321 Proline residue: BD 321 - end of helix Processing helix chain 'BD' and resid 334 through 349 Processing helix chain 'BD' and resid 356 through 373 removed outlier: 4.137A pdb=" N ARGBD 360 " --> pdb=" O ASNBD 356 " (cutoff:3.500A) Processing helix chain 'BD' and resid 374 through 381 Processing helix chain 'BD' and resid 383 through 389 Processing helix chain 'BD' and resid 400 through 428 removed outlier: 5.282A pdb=" N PHEBD 414 " --> pdb=" O GLNBD 410 " (cutoff:3.500A) Proline residue: BD 415 - end of helix removed outlier: 4.233A pdb=" N LYSBD 418 " --> pdb=" O PHEBD 414 " (cutoff:3.500A) Proline residue: BD 428 - end of helix Processing helix chain 'BD' and resid 429 through 438 removed outlier: 4.790A pdb=" N ARGBD 436 " --> pdb=" O ARGBD 432 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N THRBD 437 " --> pdb=" O GLNBD 433 " (cutoff:3.500A) Processing helix chain 'BD' and resid 443 through 450 Proline residue: BD 448 - end of helix Processing helix chain 'BD' and resid 451 through 472 Processing helix chain 'BD' and resid 481 through 502 Processing helix chain 'BD' and resid 503 through 518 Processing helix chain 'BE' and resid 44 through 54 Processing helix chain 'BE' and resid 66 through 78 removed outlier: 4.067A pdb=" N GLNBE 75 " --> pdb=" O LEUBE 71 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N GLNBE 76 " --> pdb=" O SERBE 72 " (cutoff:3.500A) Processing helix chain 'BE' and resid 80 through 91 removed outlier: 4.181A pdb=" N ARGBE 88 " --> pdb=" O GLUBE 84 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N CYSBE 89 " --> pdb=" O GLUBE 85 " (cutoff:3.500A) Processing helix chain 'BE' and resid 93 through 112 Processing helix chain 'BE' and resid 129 through 143 removed outlier: 4.800A pdb=" N VALBE 133 " --> pdb=" O ALABE 129 " (cutoff:3.500A) Proline residue: BE 134 - end of helix Processing helix chain 'BE' and resid 147 through 158 Proline residue: BE 158 - end of helix Processing helix chain 'BE' and resid 159 through 178 removed outlier: 3.844A pdb=" N ASPBE 167 " --> pdb=" O ARGBE 163 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLYBE 178 " --> pdb=" O TYRBE 174 " (cutoff:3.500A) Processing helix chain 'BE' and resid 180 through 190 Processing helix chain 'BE' and resid 232 through 253 Processing helix chain 'BE' and resid 254 through 270 removed outlier: 5.182A pdb=" N HISBE 270 " --> pdb=" O LEUBE 266 " (cutoff:3.500A) Processing helix chain 'BE' and resid 271 through 290 Processing helix chain 'BE' and resid 291 through 310 Proline residue: BE 307 - end of helix removed outlier: 5.150A pdb=" N LYSBE 310 " --> pdb=" O GLNBE 306 " (cutoff:3.500A) Processing helix chain 'BE' and resid 314 through 331 Processing helix chain 'BE' and resid 332 through 348 Processing helix chain 'BE' and resid 350 through 371 Proline residue: BE 368 - end of helix Processing helix chain 'BE' and resid 385 through 395 Processing helix chain 'BE' and resid 428 through 434 removed outlier: 4.156A pdb=" N ARGBE 432 " --> pdb=" O SERBE 428 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VALBE 433 " --> pdb=" O VALBE 429 " (cutoff:3.500A) removed outlier: 5.472A pdb=" N GLYBE 434 " --> pdb=" O PHEBE 430 " (cutoff:3.500A) No H-bonds generated for 'chain 'BE' and resid 428 through 434' Processing helix chain 'BF' and resid 55 through 62 Processing helix chain 'BF' and resid 122 through 140 Processing helix chain 'BF' and resid 141 through 160 Processing helix chain 'BF' and resid 164 through 182 Processing helix chain 'BF' and resid 183 through 202 removed outlier: 5.081A pdb=" N THRBF 202 " --> pdb=" O LEUBF 198 " (cutoff:3.500A) Processing helix chain 'BF' and resid 205 through 224 Processing helix chain 'BF' and resid 225 through 244 Processing helix chain 'BF' and resid 251 through 260 removed outlier: 5.169A pdb=" N LEUBF 255 " --> pdb=" O ARGBF 251 " (cutoff:3.500A) removed outlier: 4.889A pdb=" N LEUBF 256 " --> pdb=" O METBF 252 " (cutoff:3.500A) Proline residue: BF 257 - end of helix removed outlier: 4.250A pdb=" N GLYBF 260 " --> pdb=" O LEUBF 256 " (cutoff:3.500A) No H-bonds generated for 'chain 'BF' and resid 251 through 260' Processing helix chain 'BF' and resid 267 through 272 removed outlier: 3.633A pdb=" N PHEBF 271 " --> pdb=" O PHEBF 267 " (cutoff:3.500A) Processing helix chain 'BF' and resid 275 through 280 Processing helix chain 'BF' and resid 281 through 301 Processing helix chain 'BF' and resid 302 through 325 removed outlier: 4.519A pdb=" N ALABF 306 " --> pdb=" O ASPBF 302 " (cutoff:3.500A) Processing helix chain 'BF' and resid 339 through 346 removed outlier: 4.470A pdb=" N GLNBF 343 " --> pdb=" O LYSBF 339 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N THRBF 346 " --> pdb=" O ALABF 342 " (cutoff:3.500A) Processing helix chain 'BF' and resid 350 through 358 Processing helix chain 'BF' and resid 367 through 372 removed outlier: 4.044A pdb=" N GLUBF 371 " --> pdb=" O ASPBF 367 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N LEUBF 372 " --> pdb=" O PHEBF 368 " (cutoff:3.500A) No H-bonds generated for 'chain 'BF' and resid 367 through 372' Processing helix chain 'BF' and resid 401 through 420 removed outlier: 3.874A pdb=" N LEUBF 408 " --> pdb=" O SERBF 404 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LYSBF 409 " --> pdb=" O ASNBF 405 " (cutoff:3.500A) removed outlier: 5.809A pdb=" N ASPBF 410 " --> pdb=" O LYSBF 406 " (cutoff:3.500A) removed outlier: 6.549A pdb=" N ALABF 411 " --> pdb=" O METBF 407 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N ASPBF 412 " --> pdb=" O LEUBF 408 " (cutoff:3.500A) removed outlier: 4.872A pdb=" N HISBF 413 " --> pdb=" O LYSBF 409 " (cutoff:3.500A) Processing helix chain 'BF' and resid 395 through 400 removed outlier: 3.583A pdb=" N ARGBF 399 " --> pdb=" O PROBF 396 " (cutoff:3.500A) Processing helix chain 'BH' and resid 102 through 108 removed outlier: 3.793A pdb=" N GLUBH 106 " --> pdb=" O ASNBH 102 " (cutoff:3.500A) removed outlier: 5.171A pdb=" N ILEBH 108 " --> pdb=" O ALABH 104 " (cutoff:3.500A) Processing helix chain 'BH' and resid 110 through 118 removed outlier: 3.551A pdb=" N LEUBH 114 " --> pdb=" O PROBH 110 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N VALBH 118 " --> pdb=" O LEUBH 114 " (cutoff:3.500A) Processing helix chain 'BH' and resid 138 through 164 removed outlier: 5.494A pdb=" N ILEBH 157 " --> pdb=" O ARGBH 153 " (cutoff:3.500A) Proline residue: BH 158 - end of helix Processing helix chain 'BH' and resid 205 through 228 Processing helix chain 'BH' and resid 230 through 241 Processing helix chain 'BH' and resid 258 through 264 Processing helix chain 'BH' and resid 272 through 277 Processing helix chain 'BH' and resid 282 through 292 removed outlier: 3.811A pdb=" N ASNBH 292 " --> pdb=" O LEUBH 288 " (cutoff:3.500A) Processing helix chain 'BH' and resid 300 through 313 Processing helix chain 'BI' and resid 34 through 42 removed outlier: 4.299A pdb=" N GLNBI 40 " --> pdb=" O ARGBI 36 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N PHEBI 41 " --> pdb=" O THRBI 37 " (cutoff:3.500A) Processing helix chain 'BI' and resid 53 through 65 removed outlier: 3.921A pdb=" N GLNBI 57 " --> pdb=" O PROBI 53 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N GLUBI 58 " --> pdb=" O ASNBI 54 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ARGBI 59 " --> pdb=" O SERBI 55 " (cutoff:3.500A) Processing helix chain 'BI' and resid 85 through 97 Processing helix chain 'BI' and resid 103 through 121 Proline residue: BI 116 - end of helix Processing helix chain 'BI' and resid 122 through 140 removed outlier: 5.318A pdb=" N VALBI 127 " --> pdb=" O GLYBI 123 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N LEUBI 128 " --> pdb=" O THRBI 124 " (cutoff:3.500A) Processing helix chain 'BI' and resid 143 through 158 Processing helix chain 'BI' and resid 159 through 174 Processing helix chain 'BI' and resid 178 through 193 Processing helix chain 'BI' and resid 195 through 210 removed outlier: 3.827A pdb=" N ALABI 199 " --> pdb=" O PROBI 195 " (cutoff:3.500A) Processing helix chain 'BI' and resid 217 through 233 Processing helix chain 'BI' and resid 271 through 285 Processing helix chain 'BI' and resid 286 through 292 removed outlier: 4.292A pdb=" N LEUBI 290 " --> pdb=" O SERBI 286 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N VALBI 291 " --> pdb=" O GLYBI 287 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N GLYBI 292 " --> pdb=" O LYSBI 288 " (cutoff:3.500A) No H-bonds generated for 'chain 'BI' and resid 286 through 292' Processing helix chain 'BI' and resid 293 through 301 removed outlier: 3.847A pdb=" N GLNBI 301 " --> pdb=" O LYSBI 297 " (cutoff:3.500A) Processing helix chain 'BI' and resid 310 through 316 Processing helix chain 'BI' and resid 26 through 31 Proline residue: BI 31 - end of helix No H-bonds generated for 'chain 'BI' and resid 26 through 31' Processing helix chain 'BJ' and resid 175 through 187 removed outlier: 3.720A pdb=" N ARGBJ 181 " --> pdb=" O THRBJ 177 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 196 through 204 removed outlier: 4.065A pdb=" N ARGBJ 204 " --> pdb=" O ARGBJ 200 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 205 through 232 Proline residue: BJ 222 - end of helix removed outlier: 8.755A pdb=" N ARGBJ 225 " --> pdb=" O ARGBJ 221 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N GLUBJ 226 " --> pdb=" O PROBJ 222 " (cutoff:3.500A) Proline residue: BJ 232 - end of helix Processing helix chain 'BJ' and resid 234 through 244 Processing helix chain 'BJ' and resid 251 through 256 removed outlier: 4.186A pdb=" N ALABJ 255 " --> pdb=" O GLYBJ 251 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N LEUBJ 256 " --> pdb=" O PHEBJ 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'BJ' and resid 251 through 256' Processing helix chain 'BJ' and resid 262 through 273 removed outlier: 4.257A pdb=" N HISBJ 273 " --> pdb=" O GLUBJ 269 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 294 through 317 Processing helix chain 'BJ' and resid 318 through 333 Processing helix chain 'BK' and resid 86 through 92 Processing helix chain 'BK' and resid 98 through 119 Proline residue: BK 115 - end of helix removed outlier: 4.653A pdb=" N ASPBK 119 " --> pdb=" O PROBK 115 " (cutoff:3.500A) Processing helix chain 'BK' and resid 122 through 143 Proline residue: BK 143 - end of helix Processing helix chain 'BK' and resid 144 through 156 Processing helix chain 'BK' and resid 193 through 206 Processing helix chain 'BK' and resid 209 through 233 Processing helix chain 'BK' and resid 254 through 269 Processing helix chain 'BK' and resid 319 through 324 removed outlier: 4.899A pdb=" N LYSBK 324 " --> pdb=" O VALBK 320 " (cutoff:3.500A) Processing helix chain 'BK' and resid 358 through 373 Proline residue: BK 373 - end of helix Processing helix chain 'BL' and resid 63 through 69 removed outlier: 4.499A pdb=" N ALABL 67 " --> pdb=" O HISBL 63 " (cutoff:3.500A) removed outlier: 4.942A pdb=" N THRBL 68 " --> pdb=" O SERBL 64 " (cutoff:3.500A) Processing helix chain 'BL' and resid 74 through 86 Proline residue: BL 86 - end of helix Processing helix chain 'BL' and resid 103 through 120 Proline residue: BL 109 - end of helix removed outlier: 4.072A pdb=" N SERBL 120 " --> pdb=" O GLUBL 116 " (cutoff:3.500A) Processing helix chain 'BL' and resid 121 through 130 Processing helix chain 'BL' and resid 143 through 172 Proline residue: BL 166 - end of helix Processing helix chain 'BL' and resid 176 through 191 Processing helix chain 'BL' and resid 241 through 265 Processing helix chain 'BL' and resid 281 through 303 Processing helix chain 'BN' and resid 85 through 92 Processing helix chain 'BN' and resid 100 through 115 removed outlier: 3.951A pdb=" N ARGBN 104 " --> pdb=" O GLYBN 100 " (cutoff:3.500A) Processing helix chain 'BN' and resid 118 through 130 Proline residue: BN 130 - end of helix Processing helix chain 'BN' and resid 136 through 151 Processing helix chain 'BN' and resid 170 through 191 removed outlier: 4.073A pdb=" N GLUBN 174 " --> pdb=" O ARGBN 170 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N GLUBN 175 " --> pdb=" O GLUBN 171 " (cutoff:3.500A) Processing helix chain 'BN' and resid 197 through 214 Processing helix chain 'BN' and resid 216 through 238 removed outlier: 3.938A pdb=" N PHEBN 237 " --> pdb=" O TYRBN 233 " (cutoff:3.500A) Processing helix chain 'BO' and resid 58 through 72 Processing helix chain 'BO' and resid 89 through 97 removed outlier: 5.098A pdb=" N VALBO 95 " --> pdb=" O LYSBO 91 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N LEUBO 96 " --> pdb=" O GLUBO 92 " (cutoff:3.500A) Processing helix chain 'BO' and resid 98 through 109 Processing helix chain 'BO' and resid 142 through 147 Processing helix chain 'BO' and resid 170 through 193 Processing helix chain 'BO' and resid 211 through 219 Processing helix chain 'BO' and resid 246 through 262 Processing helix chain 'BQ' and resid 54 through 67 Processing helix chain 'BQ' and resid 167 through 179 Processing helix chain 'BR' and resid 12 through 20 removed outlier: 4.256A pdb=" N METBR 20 " --> pdb=" O GLNBR 16 " (cutoff:3.500A) Processing helix chain 'BR' and resid 43 through 54 Processing helix chain 'BR' and resid 60 through 66 Processing helix chain 'BR' and resid 84 through 107 removed outlier: 3.775A pdb=" N GLYBR 107 " --> pdb=" O ARGBR 103 " (cutoff:3.500A) Processing helix chain 'BR' and resid 127 through 139 Processing helix chain 'BR' and resid 144 through 149 removed outlier: 4.107A pdb=" N ILEBR 148 " --> pdb=" O ASPBR 144 " (cutoff:3.500A) removed outlier: 5.293A pdb=" N GLUBR 149 " --> pdb=" O PROBR 145 " (cutoff:3.500A) No H-bonds generated for 'chain 'BR' and resid 144 through 149' Processing helix chain 'BR' and resid 173 through 178 Processing helix chain 'BR' and resid 199 through 204 removed outlier: 4.725A pdb=" N LEUBR 204 " --> pdb=" O SERBR 200 " (cutoff:3.500A) Processing helix chain 'BS' and resid 28 through 43 removed outlier: 3.990A pdb=" N GLUBS 40 " --> pdb=" O LEUBS 36 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N CYSBS 41 " --> pdb=" O VALBS 37 " (cutoff:3.500A) Proline residue: BS 43 - end of helix Processing helix chain 'BS' and resid 58 through 69 Processing helix chain 'BS' and resid 72 through 79 Processing helix chain 'BS' and resid 80 through 90 Processing helix chain 'BS' and resid 95 through 117 removed outlier: 4.705A pdb=" N THRBS 108 " --> pdb=" O ARGBS 104 " (cutoff:3.500A) Proline residue: BS 109 - end of helix Processing helix chain 'BS' and resid 122 through 163 Processing helix chain 'BT' and resid 13 through 18 removed outlier: 3.855A pdb=" N LYSBT 17 " --> pdb=" O METBT 13 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLYBT 18 " --> pdb=" O LYSBT 14 " (cutoff:3.500A) No H-bonds generated for 'chain 'BT' and resid 13 through 18' Processing helix chain 'BT' and resid 37 through 71 Processing helix chain 'BT' and resid 78 through 88 Processing helix chain 'BT' and resid 98 through 135 Processing helix chain 'BT' and resid 150 through 162 removed outlier: 4.262A pdb=" N SERBT 156 " --> pdb=" O ASNBT 152 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N SERBT 159 " --> pdb=" O ARGBT 155 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N HISBT 160 " --> pdb=" O SERBT 156 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N TYRBT 161 " --> pdb=" O METBT 157 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N GLUBT 162 " --> pdb=" O ARGBT 158 " (cutoff:3.500A) Processing helix chain 'BU' and resid 114 through 167 Processing helix chain 'BU' and resid 175 through 182 removed outlier: 4.257A pdb=" N ASPBU 179 " --> pdb=" O GLYBU 175 " (cutoff:3.500A) Processing helix chain 'BW' and resid 9 through 16 Processing helix chain 'BW' and resid 29 through 52 Processing helix chain 'BW' and resid 71 through 115 removed outlier: 3.893A pdb=" N LEUBW 83 " --> pdb=" O HISBW 79 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N METBW 84 " --> pdb=" O METBW 80 " (cutoff:3.500A) Processing helix chain 'BW' and resid 116 through 125 Processing helix chain 'BW' and resid 128 through 136 removed outlier: 3.959A pdb=" N ASNBW 132 " --> pdb=" O THRBW 128 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N ALABW 133 " --> pdb=" O PROBW 129 " (cutoff:3.500A) Processing helix chain 'BW' and resid 155 through 160 removed outlier: 5.358A pdb=" N HISBW 158 " --> pdb=" O SERBW 155 " (cutoff:3.500A) Processing helix chain 'BX' and resid 113 through 118 removed outlier: 4.871A pdb=" N LYSBX 118 " --> pdb=" O PHEBX 114 " (cutoff:3.500A) Processing helix chain 'BX' and resid 140 through 146 Processing helix chain 'BX' and resid 166 through 171 removed outlier: 3.952A pdb=" N ARGBX 169 " --> pdb=" O THRBX 166 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N LEUBX 170 " --> pdb=" O GLYBX 167 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 26 through 31 Proline residue: BZ 31 - end of helix Processing helix chain 'BZ' and resid 32 through 43 Processing helix chain 'BZ' and resid 50 through 58 Processing helix chain 'BZ' and resid 60 through 65 Proline residue: BZ 65 - end of helix Processing helix chain 'BZ' and resid 106 through 113 Processing helix chain 'BZ' and resid 143 through 148 removed outlier: 4.597A pdb=" N GLYBZ 148 " --> pdb=" O ASNBZ 144 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 159 through 169 removed outlier: 3.929A pdb=" N VALBZ 163 " --> pdb=" O GLYBZ 159 " (cutoff:3.500A) Processing helix chain 'Ba' and resid 20 through 33 removed outlier: 4.244A pdb=" N ARGBa 28 " --> pdb=" O HISBa 24 " (cutoff:3.500A) removed outlier: 5.673A pdb=" N LYSBa 33 " --> pdb=" O LEUBa 29 " (cutoff:3.500A) Processing helix chain 'Ba' and resid 47 through 55 removed outlier: 4.739A pdb=" N HISBa 53 " --> pdb=" O ARGBa 49 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N ALABa 54 " --> pdb=" O LYSBa 50 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N SERBa 55 " --> pdb=" O LEUBa 51 " (cutoff:3.500A) Processing helix chain 'Ba' and resid 68 through 75 Processing helix chain 'Ba' and resid 89 through 97 removed outlier: 3.909A pdb=" N LYSBa 93 " --> pdb=" O PROBa 89 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N ASPBa 94 " --> pdb=" O PROBa 90 " (cutoff:3.500A) removed outlier: 6.274A pdb=" N ALABa 95 " --> pdb=" O GLUBa 91 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N TYRBa 96 " --> pdb=" O TYRBa 92 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N TRPBa 97 " --> pdb=" O LYSBa 93 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ba' and resid 89 through 97' Processing helix chain 'Ba' and resid 98 through 105 Processing helix chain 'Ba' and resid 109 through 120 removed outlier: 4.163A pdb=" N VALBa 113 " --> pdb=" O PROBa 109 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N HISBa 115 " --> pdb=" O GLUBa 111 " (cutoff:3.500A) removed outlier: 6.955A pdb=" N ARGBa 116 " --> pdb=" O TRPBa 112 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N METBa 117 " --> pdb=" O VALBa 113 " (cutoff:3.500A) removed outlier: 5.395A pdb=" N LYSBa 120 " --> pdb=" O ARGBa 116 " (cutoff:3.500A) Processing helix chain 'Ba' and resid 121 through 126 Processing helix chain 'Ba' and resid 140 through 152 Processing helix chain 'Bb' and resid 41 through 52 removed outlier: 4.020A pdb=" N LYSBb 45 " --> pdb=" O HISBb 41 " (cutoff:3.500A) Processing helix chain 'Bb' and resid 63 through 71 Proline residue: Bb 71 - end of helix Processing helix chain 'Bb' and resid 79 through 86 Processing helix chain 'Bb' and resid 107 through 122 Processing helix chain 'Bb' and resid 130 through 138 Processing helix chain 'Bc' and resid 11 through 41 Proline residue: Bc 22 - end of helix removed outlier: 3.748A pdb=" N SERBc 35 " --> pdb=" O ALABc 31 " (cutoff:3.500A) Processing helix chain 'Bc' and resid 73 through 83 Processing helix chain 'Bc' and resid 89 through 95 removed outlier: 3.563A pdb=" N TRPBc 93 " --> pdb=" O ARGBc 89 " (cutoff:3.500A) Processing helix chain 'Bc' and resid 129 through 137 removed outlier: 5.389A pdb=" N THRBc 137 " --> pdb=" O TYRBc 133 " (cutoff:3.500A) Processing helix chain 'Bf' and resid 30 through 36 removed outlier: 5.086A pdb=" N SERBf 36 " --> pdb=" O GLUBf 32 " (cutoff:3.500A) Processing helix chain 'Bf' and resid 41 through 46 removed outlier: 5.345A pdb=" N VALBf 46 " --> pdb=" O HISBf 42 " (cutoff:3.500A) Processing helix chain 'Bf' and resid 49 through 54 removed outlier: 4.632A pdb=" N GLUBf 54 " --> pdb=" O PROBf 50 " (cutoff:3.500A) Processing helix chain 'Bf' and resid 55 through 65 removed outlier: 4.261A pdb=" N ALABf 59 " --> pdb=" O LYSBf 55 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N PHEBf 60 " --> pdb=" O LYSBf 56 " (cutoff:3.500A) Processing helix chain 'Bf' and resid 87 through 94 Processing helix chain 'Bg' and resid 27 through 36 Processing helix chain 'Bg' and resid 38 through 47 Processing helix chain 'Bg' and resid 48 through 53 removed outlier: 3.863A pdb=" N THRBg 52 " --> pdb=" O PROBg 48 " (cutoff:3.500A) Processing helix chain 'Bg' and resid 60 through 65 removed outlier: 3.797A pdb=" N LYSBg 64 " --> pdb=" O TYRBg 60 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLYBg 65 " --> pdb=" O PROBg 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bg' and resid 60 through 65' Processing helix chain 'Bg' and resid 76 through 81 Processing helix chain 'Bg' and resid 87 through 95 Processing helix chain 'Bg' and resid 98 through 103 removed outlier: 3.748A pdb=" N LEUBg 102 " --> pdb=" O ASNBg 98 " (cutoff:3.500A) Processing helix chain 'Bh' and resid 64 through 76 Processing helix chain 'Bh' and resid 77 through 84 Proline residue: Bh 82 - end of helix Processing helix chain 'UA' and resid 1 through 25 Processing helix chain 'UA' and resid 26 through 37 removed outlier: 3.897A pdb=" N ALAUA 32 " --> pdb=" O ALAUA 28 " (cutoff:3.500A) Processing helix chain 'UE' and resid 1 through 8 removed outlier: 4.826A pdb=" N ALAUE 5 " --> pdb=" O ALAUE 1 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N ALAUE 8 " --> pdb=" O ALAUE 4 " (cutoff:3.500A) Processing helix chain 'UF' and resid 7 through 14 removed outlier: 4.890A pdb=" N ALAUF 14 " --> pdb=" O ALAUF 10 " (cutoff:3.500A) Processing helix chain 'UF' and resid 15 through 27 Processing helix chain 'UF' and resid 37 through 63 Processing helix chain 'UF' and resid 65 through 87 Processing helix chain 'UF' and resid 92 through 105 Processing helix chain 'UF' and resid 122 through 135 Processing helix chain 'UF' and resid 140 through 153 Processing helix chain 'UF' and resid 154 through 167 Processing helix chain 'UG' and resid 1 through 19 removed outlier: 3.773A pdb=" N ALAUG 6 " --> pdb=" O ALAUG 2 " (cutoff:3.500A) Processing helix chain 'UH' and resid 4 through 13 removed outlier: 4.288A pdb=" N ALAUH 13 " --> pdb=" O ALAUH 9 " (cutoff:3.500A) Processing helix chain 'UI' and resid 1 through 6 Processing helix chain 'UJ' and resid 7 through 12 removed outlier: 4.336A pdb=" N ALAUJ 11 " --> pdb=" O ALAUJ 7 " (cutoff:3.500A) removed outlier: 5.324A pdb=" N ALAUJ 12 " --> pdb=" O ALAUJ 8 " (cutoff:3.500A) No H-bonds generated for 'chain 'UJ' and resid 7 through 12' Processing helix chain 'UJ' and resid 13 through 19 Processing helix chain 'UJ' and resid 20 through 25 Processing helix chain 'UK' and resid 1 through 19 removed outlier: 4.187A pdb=" N ALAUK 18 " --> pdb=" O ALAUK 14 " (cutoff:3.500A) removed outlier: 5.924A pdb=" N ALAUK 19 " --> pdb=" O ALAUK 15 " (cutoff:3.500A) Processing helix chain 'XA' and resid 9 through 18 removed outlier: 3.647A pdb=" N METXA 13 " --> pdb=" O GLYXA 9 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ARGXA 15 " --> pdb=" O PHEXA 11 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N ALAXA 16 " --> pdb=" O LEUXA 12 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ALAXA 17 " --> pdb=" O METXA 13 " (cutoff:3.500A) Proline residue: XA 18 - end of helix Processing helix chain 'XA' and resid 20 through 25 Processing helix chain 'XA' and resid 62 through 69 removed outlier: 3.780A pdb=" N ARGXA 66 " --> pdb=" O ARGXA 62 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N PHEXA 67 " --> pdb=" O GLUXA 63 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N HISXA 68 " --> pdb=" O TYRXA 64 " (cutoff:3.500A) removed outlier: 5.519A pdb=" N HISXA 69 " --> pdb=" O GLUXA 65 " (cutoff:3.500A) No H-bonds generated for 'chain 'XA' and resid 62 through 69' Processing helix chain 'XA' and resid 72 through 77 removed outlier: 4.449A pdb=" N THRXA 76 " --> pdb=" O GLYXA 72 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N ARGXA 77 " --> pdb=" O ASPXA 73 " (cutoff:3.500A) No H-bonds generated for 'chain 'XA' and resid 72 through 77' Processing helix chain 'XA' and resid 140 through 151 Processing helix chain 'XB' and resid 79 through 87 removed outlier: 4.020A pdb=" N ASNXB 85 " --> pdb=" O SERXB 81 " (cutoff:3.500A) Proline residue: XB 87 - end of helix Processing helix chain 'XB' and resid 100 through 105 Proline residue: XB 105 - end of helix Processing helix chain 'XB' and resid 107 through 118 Processing helix chain 'XB' and resid 123 through 136 removed outlier: 4.354A pdb=" N GLUXB 131 " --> pdb=" O GLNXB 127 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N VALXB 132 " --> pdb=" O SERXB 128 " (cutoff:3.500A) Processing helix chain 'XB' and resid 148 through 167 Proline residue: XB 156 - end of helix Processing helix chain 'XB' and resid 185 through 204 removed outlier: 3.779A pdb=" N LEUXB 199 " --> pdb=" O VALXB 195 " (cutoff:3.500A) Processing helix chain 'XB' and resid 215 through 227 Processing helix chain 'XB' and resid 235 through 246 Processing helix chain 'XB' and resid 260 through 266 Processing helix chain 'XB' and resid 271 through 287 removed outlier: 5.370A pdb=" N LYSXB 287 " --> pdb=" O ARGXB 283 " (cutoff:3.500A) Processing helix chain 'XB' and resid 304 through 315 Processing helix chain 'XB' and resid 343 through 359 removed outlier: 4.013A pdb=" N LYSXB 347 " --> pdb=" O ARGXB 343 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N METXB 348 " --> pdb=" O GLUXB 344 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ASPXB 349 " --> pdb=" O ARGXB 345 " (cutoff:3.500A) Processing helix chain 'XB' and resid 367 through 377 Processing helix chain 'XB' and resid 384 through 391 Processing helix chain 'XB' and resid 443 through 455 Processing helix chain 'XB' and resid 492 through 507 Processing helix chain 'XB' and resid 518 through 532 Processing helix chain 'XB' and resid 540 through 545 removed outlier: 4.071A pdb=" N ALAXB 544 " --> pdb=" O THRXB 540 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ARGXB 545 " --> pdb=" O ASPXB 541 " (cutoff:3.500A) No H-bonds generated for 'chain 'XB' and resid 540 through 545' Processing helix chain 'XB' and resid 562 through 575 removed outlier: 3.504A pdb=" N TYRXB 566 " --> pdb=" O ASNXB 562 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N THRXB 573 " --> pdb=" O ARGXB 569 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALAXB 574 " --> pdb=" O ALAXB 570 " (cutoff:3.500A) removed outlier: 4.619A pdb=" N ARGXB 575 " --> pdb=" O GLYXB 571 " (cutoff:3.500A) Processing helix chain 'XB' and resid 587 through 604 removed outlier: 3.712A pdb=" N GLYXB 591 " --> pdb=" O THRXB 587 " (cutoff:3.500A) removed outlier: 5.195A pdb=" N VALXB 592 " --> pdb=" O LYSXB 588 " (cutoff:3.500A) removed outlier: 5.781A pdb=" N ILEXB 593 " --> pdb=" O ARGXB 589 " (cutoff:3.500A) Processing helix chain 'XB' and resid 613 through 619 Processing helix chain 'XB' and resid 621 through 643 Processing helix chain 'XB' and resid 647 through 658 removed outlier: 4.223A pdb=" N ARGXB 652 " --> pdb=" O ALAXB 648 " (cutoff:3.500A) removed outlier: 5.385A pdb=" N THRXB 653 " --> pdb=" O HISXB 649 " (cutoff:3.500A) Processing helix chain 'XB' and resid 669 through 674 Processing helix chain 'XB' and resid 679 through 705 Processing helix chain 'XC' and resid 25 through 31 Processing helix chain 'XC' and resid 34 through 42 Processing helix chain 'XC' and resid 46 through 53 Proline residue: XC 53 - end of helix Processing helix chain 'XC' and resid 68 through 73 removed outlier: 4.222A pdb=" N LEUXC 72 " --> pdb=" O GLNXC 68 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N GLNXC 73 " --> pdb=" O PROXC 69 " (cutoff:3.500A) No H-bonds generated for 'chain 'XC' and resid 68 through 73' Processing helix chain 'XC' and resid 154 through 166 Processing helix chain 'XC' and resid 169 through 174 removed outlier: 4.272A pdb=" N VALXC 173 " --> pdb=" O GLNXC 169 " (cutoff:3.500A) removed outlier: 5.341A pdb=" N PHEXC 174 " --> pdb=" O PROXC 170 " (cutoff:3.500A) No H-bonds generated for 'chain 'XC' and resid 169 through 174' Processing helix chain 'XC' and resid 196 through 205 removed outlier: 4.109A pdb=" N SERXC 204 " --> pdb=" O LEUXC 200 " (cutoff:3.500A) removed outlier: 5.494A pdb=" N ARGXC 205 " --> pdb=" O SERXC 201 " (cutoff:3.500A) Processing helix chain 'XC' and resid 221 through 230 removed outlier: 4.003A pdb=" N LEUXC 225 " --> pdb=" O SERXC 221 " (cutoff:3.500A) removed outlier: 5.022A pdb=" N HISXC 226 " --> pdb=" O THRXC 222 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N SERXC 227 " --> pdb=" O ASPXC 223 " (cutoff:3.500A) Processing helix chain 'XC' and resid 247 through 262 Processing helix chain 'XC' and resid 268 through 273 removed outlier: 4.449A pdb=" N PHEXC 272 " --> pdb=" O TRPXC 268 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N SERXC 273 " --> pdb=" O LEUXC 269 " (cutoff:3.500A) No H-bonds generated for 'chain 'XC' and resid 268 through 273' Processing helix chain 'XC' and resid 278 through 289 Processing helix chain 'XC' and resid 290 through 307 removed outlier: 4.570A pdb=" N GLYXC 307 " --> pdb=" O ALAXC 303 " (cutoff:3.500A) Processing helix chain 'XC' and resid 308 through 319 Processing helix chain 'XC' and resid 320 through 339 Proline residue: XC 325 - end of helix Processing helix chain 'XC' and resid 341 through 357 Processing helix chain 'XC' and resid 362 through 374 removed outlier: 3.675A pdb=" N LEUXC 366 " --> pdb=" O LYSXC 362 " (cutoff:3.500A) Proline residue: XC 374 - end of helix Processing helix chain 'XC' and resid 375 through 399 Processing helix chain 'XC' and resid 446 through 451 removed outlier: 5.299A pdb=" N VALXC 451 " --> pdb=" O ILEXC 447 " (cutoff:3.500A) Processing helix chain 'XC' and resid 457 through 464 Processing helix chain 'XC' and resid 473 through 485 Processing helix chain 'XC' and resid 486 through 492 removed outlier: 4.429A pdb=" N PHEXC 490 " --> pdb=" O METXC 486 " (cutoff:3.500A) Processing helix chain 'XC' and resid 531 through 539 Processing helix chain 'XC' and resid 562 through 574 removed outlier: 4.360A pdb=" N GLUXC 571 " --> pdb=" O GLUXC 567 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N ILEXC 572 " --> pdb=" O LYSXC 568 " (cutoff:3.500A) Processing helix chain 'XC' and resid 593 through 602 removed outlier: 3.960A pdb=" N METXC 597 " --> pdb=" O SERXC 593 " (cutoff:3.500A) Processing helix chain 'XC' and resid 608 through 614 removed outlier: 5.565A pdb=" N ASPXC 611 " --> pdb=" O SERXC 608 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N GLYXC 614 " --> pdb=" O ASPXC 611 " (cutoff:3.500A) Processing helix chain 'XC' and resid 548 through 553 Processing helix chain 'XD' and resid 68 through 84 removed outlier: 4.895A pdb=" N GLUXD 84 " --> pdb=" O VALXD 80 " (cutoff:3.500A) Processing helix chain 'XD' and resid 87 through 92 removed outlier: 5.284A pdb=" N THRXD 92 " --> pdb=" O ALAXD 88 " (cutoff:3.500A) Processing helix chain 'XD' and resid 106 through 120 removed outlier: 4.361A pdb=" N ILEXD 120 " --> pdb=" O GLUXD 116 " (cutoff:3.500A) Processing helix chain 'XD' and resid 124 through 132 removed outlier: 5.085A pdb=" N GLNXD 132 " --> pdb=" O ALAXD 128 " (cutoff:3.500A) Processing helix chain 'XD' and resid 133 through 145 Proline residue: XD 145 - end of helix Processing helix chain 'XD' and resid 96 through 101 Processing helix chain 'XE' and resid 68 through 84 removed outlier: 4.990A pdb=" N GLUXE 84 " --> pdb=" O VALXE 80 " (cutoff:3.500A) Processing helix chain 'XE' and resid 87 through 92 removed outlier: 5.321A pdb=" N THRXE 92 " --> pdb=" O ALAXE 88 " (cutoff:3.500A) Processing helix chain 'XE' and resid 106 through 120 removed outlier: 4.288A pdb=" N ILEXE 120 " --> pdb=" O GLUXE 116 " (cutoff:3.500A) Processing helix chain 'XE' and resid 124 through 132 removed outlier: 4.995A pdb=" N GLNXE 132 " --> pdb=" O ALAXE 128 " (cutoff:3.500A) Processing helix chain 'XE' and resid 133 through 145 Proline residue: XE 145 - end of helix Processing helix chain 'XE' and resid 96 through 101 Processing helix chain 'XF' and resid 120 through 146 Processing helix chain 'XF' and resid 147 through 170 Processing helix chain 'XF' and resid 194 through 206 Processing helix chain 'XF' and resid 214 through 228 removed outlier: 5.306A pdb=" N THRXF 228 " --> pdb=" O LEUXF 224 " (cutoff:3.500A) Processing helix chain 'XF' and resid 229 through 245 Processing helix chain 'XF' and resid 261 through 276 removed outlier: 5.394A pdb=" N ASPXF 276 " --> pdb=" O GLUXF 272 " (cutoff:3.500A) Processing helix chain 'XF' and resid 277 through 283 Processing helix chain 'XF' and resid 292 through 298 Processing helix chain 'XF' and resid 302 through 307 Proline residue: XF 307 - end of helix Processing helix chain 'XF' and resid 311 through 316 removed outlier: 4.399A pdb=" N GLYXF 316 " --> pdb=" O TRPXF 312 " (cutoff:3.500A) Processing helix chain 'XG' and resid 30 through 38 removed outlier: 4.996A pdb=" N ILEXG 38 " --> pdb=" O HISXG 34 " (cutoff:3.500A) Processing helix chain 'XG' and resid 89 through 94 removed outlier: 3.759A pdb=" N ARGXG 93 " --> pdb=" O PHEXG 89 " (cutoff:3.500A) removed outlier: 5.998A pdb=" N VALXG 94 " --> pdb=" O ALAXG 90 " (cutoff:3.500A) No H-bonds generated for 'chain 'XG' and resid 89 through 94' Processing helix chain 'XG' and resid 114 through 119 removed outlier: 4.023A pdb=" N VALXG 119 " --> pdb=" O SERXG 115 " (cutoff:3.500A) Processing helix chain 'XG' and resid 170 through 175 removed outlier: 4.043A pdb=" N ASNXG 174 " --> pdb=" O GLYXG 170 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N HISXG 175 " --> pdb=" O ARGXG 171 " (cutoff:3.500A) No H-bonds generated for 'chain 'XG' and resid 170 through 175' Processing helix chain 'XG' and resid 178 through 185 Processing helix chain 'XH' and resid 3 through 15 Proline residue: XH 15 - end of helix Processing helix chain 'XH' and resid 19 through 36 Processing helix chain 'XH' and resid 38 through 43 Proline residue: XH 43 - end of helix Processing helix chain 'XH' and resid 100 through 107 Processing helix chain 'XH' and resid 193 through 200 Processing helix chain 'XH' and resid 222 through 227 removed outlier: 4.239A pdb=" N THRXH 227 " --> pdb=" O PROXH 223 " (cutoff:3.500A) Processing helix chain 'XH' and resid 228 through 241 Processing helix chain 'XH' and resid 325 through 336 Processing helix chain 'XH' and resid 376 through 410 removed outlier: 5.016A pdb=" N VALXH 395 " --> pdb=" O THRXH 391 " (cutoff:3.500A) Proline residue: XH 396 - end of helix Processing helix chain 'XH' and resid 474 through 483 removed outlier: 4.167A pdb=" N ALAXH 478 " --> pdb=" O SERXH 474 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N ASPXH 479 " --> pdb=" O PROXH 475 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N GLUXH 480 " --> pdb=" O METXH 476 " (cutoff:3.500A) removed outlier: 5.341A pdb=" N GLYXH 483 " --> pdb=" O ASPXH 479 " (cutoff:3.500A) Processing helix chain 'XH' and resid 497 through 509 Processing helix chain 'XH' and resid 513 through 521 Proline residue: XH 521 - end of helix Processing helix chain 'XH' and resid 534 through 545 Processing helix chain 'XH' and resid 547 through 577 removed outlier: 5.557A pdb=" N GLYXH 557 " --> pdb=" O TYRXH 553 " (cutoff:3.500A) removed outlier: 5.578A pdb=" N ARGXH 558 " --> pdb=" O TYRXH 554 " (cutoff:3.500A) Processing helix chain 'XH' and resid 589 through 602 Processing helix chain 'XH' and resid 608 through 623 Processing helix chain 'XI' and resid 32 through 50 removed outlier: 4.419A pdb=" N PHEXI 44 " --> pdb=" O ARGXI 40 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N VALXI 45 " --> pdb=" O GLNXI 41 " (cutoff:3.500A) removed outlier: 7.610A pdb=" N TRPXI 46 " --> pdb=" O ASNXI 42 " (cutoff:3.500A) removed outlier: 8.349A pdb=" N SERXI 47 " --> pdb=" O ALAXI 43 " (cutoff:3.500A) removed outlier: 7.690A pdb=" N ASPXI 48 " --> pdb=" O PHEXI 44 " (cutoff:3.500A) Processing helix chain 'XI' and resid 53 through 60 removed outlier: 3.921A pdb=" N HISXI 57 " --> pdb=" O ARGXI 53 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHEXI 58 " --> pdb=" O PROXI 54 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N THRXI 59 " --> pdb=" O HISXI 55 " (cutoff:3.500A) Processing helix chain 'XI' and resid 64 through 78 removed outlier: 3.843A pdb=" N ARGXI 77 " --> pdb=" O METXI 73 " (cutoff:3.500A) removed outlier: 5.031A pdb=" N LYSXI 78 " --> pdb=" O LYSXI 74 " (cutoff:3.500A) Processing helix chain 'XI' and resid 79 through 95 removed outlier: 3.684A pdb=" N GLUXI 95 " --> pdb=" O ARGXI 91 " (cutoff:3.500A) Processing helix chain 'XI' and resid 156 through 173 Processing helix chain 'XI' and resid 180 through 203 Processing helix chain 'XI' and resid 213 through 227 Processing helix chain 'XI' and resid 228 through 234 Processing helix chain 'XI' and resid 240 through 269 removed outlier: 4.165A pdb=" N LEUXI 247 " --> pdb=" O LEUXI 243 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N SERXI 248 " --> pdb=" O VALXI 244 " (cutoff:3.500A) Processing helix chain 'XI' and resid 275 through 288 Processing helix chain 'XI' and resid 319 through 337 Processing helix chain 'XI' and resid 349 through 365 removed outlier: 4.374A pdb=" N GLUXI 365 " --> pdb=" O VALXI 361 " (cutoff:3.500A) Processing helix chain 'XI' and resid 369 through 396 removed outlier: 3.745A pdb=" N THRXI 394 " --> pdb=" O SERXI 390 " (cutoff:3.500A) Processing helix chain 'XI' and resid 398 through 409 removed outlier: 3.816A pdb=" N LEUXI 403 " --> pdb=" O ARGXI 399 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N ARGXI 404 " --> pdb=" O ARGXI 400 " (cutoff:3.500A) Processing helix chain 'XI' and resid 438 through 457 removed outlier: 4.439A pdb=" N VALXI 442 " --> pdb=" O ALAXI 438 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N LEUXI 443 " --> pdb=" O ALAXI 439 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N THRXI 457 " --> pdb=" O METXI 453 " (cutoff:3.500A) Processing helix chain 'XI' and resid 460 through 482 Proline residue: XI 482 - end of helix Processing helix chain 'XI' and resid 487 through 506 removed outlier: 3.958A pdb=" N ASPXI 506 " --> pdb=" O LEUXI 502 " (cutoff:3.500A) Processing helix chain 'XI' and resid 509 through 525 removed outlier: 3.678A pdb=" N LEUXI 524 " --> pdb=" O LEUXI 520 " (cutoff:3.500A) removed outlier: 5.439A pdb=" N ARGXI 525 " --> pdb=" O LEUXI 521 " (cutoff:3.500A) Processing helix chain 'XI' and resid 532 through 545 removed outlier: 3.862A pdb=" N SERXI 536 " --> pdb=" O ARGXI 532 " (cutoff:3.500A) Processing helix chain 'XI' and resid 552 through 574 Processing helix chain 'XI' and resid 575 through 585 removed outlier: 3.943A pdb=" N VALXI 579 " --> pdb=" O ARGXI 575 " (cutoff:3.500A) Processing helix chain 'XI' and resid 592 through 600 Processing helix chain 'XI' and resid 607 through 620 Processing helix chain 'XI' and resid 626 through 640 Processing helix chain 'XI' and resid 658 through 674 removed outlier: 4.166A pdb=" N HISXI 674 " --> pdb=" O GLUXI 670 " (cutoff:3.500A) Processing helix chain 'XI' and resid 678 through 685 Processing helix chain 'XI' and resid 686 through 697 removed outlier: 3.530A pdb=" N ASPXI 690 " --> pdb=" O PROXI 686 " (cutoff:3.500A) removed outlier: 5.048A pdb=" N GLNXI 697 " --> pdb=" O ARGXI 693 " (cutoff:3.500A) Processing helix chain 'XI' and resid 701 through 720 removed outlier: 3.861A pdb=" N ASNXI 705 " --> pdb=" O GLYXI 701 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ARGXI 720 " --> pdb=" O CYSXI 716 " (cutoff:3.500A) Processing helix chain 'XJ' and resid 169 through 183 removed outlier: 3.607A pdb=" N GLYXJ 183 " --> pdb=" O METXJ 179 " (cutoff:3.500A) Processing helix chain 'XJ' and resid 184 through 190 Processing helix chain 'XJ' and resid 196 through 211 Processing helix chain 'XJ' and resid 237 through 253 Processing helix chain 'XJ' and resid 283 through 291 removed outlier: 3.913A pdb=" N SERXJ 291 " --> pdb=" O ARGXJ 287 " (cutoff:3.500A) Processing helix chain 'XJ' and resid 292 through 299 Processing helix chain 'XJ' and resid 303 through 309 removed outlier: 4.308A pdb=" N VALXJ 307 " --> pdb=" O ASPXJ 303 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N ALAXJ 308 " --> pdb=" O PROXJ 304 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N ASNXJ 309 " --> pdb=" O LEUXJ 305 " (cutoff:3.500A) No H-bonds generated for 'chain 'XJ' and resid 303 through 309' Processing helix chain 'XL' and resid 61 through 70 Processing helix chain 'XL' and resid 86 through 96 Processing helix chain 'XL' and resid 119 through 128 Processing helix chain 'XL' and resid 176 through 187 removed outlier: 5.239A pdb=" N ASPXL 187 " --> pdb=" O VALXL 183 " (cutoff:3.500A) Processing helix chain 'XL' and resid 200 through 214 Processing helix chain 'XL' and resid 223 through 228 removed outlier: 4.403A pdb=" N ILEXL 227 " --> pdb=" O LYSXL 223 " (cutoff:3.500A) removed outlier: 5.406A pdb=" N GLNXL 228 " --> pdb=" O METXL 224 " (cutoff:3.500A) No H-bonds generated for 'chain 'XL' and resid 223 through 228' Processing helix chain 'XL' and resid 229 through 243 removed outlier: 3.641A pdb=" N ALAXL 234 " --> pdb=" O GLUXL 230 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N GLYXL 243 " --> pdb=" O TYRXL 239 " (cutoff:3.500A) Processing helix chain 'XL' and resid 257 through 287 removed outlier: 3.640A pdb=" N ALAXL 263 " --> pdb=" O GLUXL 259 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N VALXL 264 " --> pdb=" O METXL 260 " (cutoff:3.500A) Proline residue: XL 267 - end of helix Processing helix chain 'XL' and resid 289 through 306 removed outlier: 6.538A pdb=" N SERXL 293 " --> pdb=" O GLNXL 289 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N CYSXL 303 " --> pdb=" O ARGXL 299 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N ARGXL 306 " --> pdb=" O ASNXL 302 " (cutoff:3.500A) Processing helix chain 'XL' and resid 319 through 329 Processing helix chain 'XL' and resid 367 through 375 removed outlier: 3.804A pdb=" N ASPXL 373 " --> pdb=" O ARGXL 369 " (cutoff:3.500A) Processing helix chain 'XL' and resid 376 through 391 removed outlier: 3.508A pdb=" N PHEXL 390 " --> pdb=" O ASNXL 386 " (cutoff:3.500A) Processing helix chain 'XL' and resid 406 through 420 Processing helix chain 'XL' and resid 435 through 451 removed outlier: 5.422A pdb=" N VALXL 451 " --> pdb=" O ILEXL 447 " (cutoff:3.500A) Processing helix chain 'XL' and resid 452 through 458 removed outlier: 4.547A pdb=" N TYRXL 456 " --> pdb=" O ARGXL 452 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N SERXL 457 " --> pdb=" O GLUXL 453 " (cutoff:3.500A) removed outlier: 5.800A pdb=" N ASNXL 458 " --> pdb=" O VALXL 454 " (cutoff:3.500A) No H-bonds generated for 'chain 'XL' and resid 452 through 458' Processing helix chain 'XL' and resid 469 through 486 Processing helix chain 'XL' and resid 489 through 504 Processing helix chain 'XL' and resid 544 through 559 Processing helix chain 'XM' and resid 25 through 44 Proline residue: XM 44 - end of helix Processing helix chain 'XM' and resid 50 through 69 Processing helix chain 'XM' and resid 73 through 93 removed outlier: 4.162A pdb=" N ALAXM 89 " --> pdb=" O PHEXM 85 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N ARGXM 90 " --> pdb=" O GLUXM 86 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N SERXM 93 " --> pdb=" O ALAXM 89 " (cutoff:3.500A) Processing helix chain 'XM' and resid 94 through 111 Processing helix chain 'XN' and resid 59 through 67 Processing helix chain 'XN' and resid 123 through 131 Processing helix chain 'XN' and resid 136 through 149 Processing helix chain 'XN' and resid 229 through 238 Processing helix chain 'XN' and resid 301 through 323 removed outlier: 3.646A pdb=" N PHEXN 312 " --> pdb=" O VALXN 308 " (cutoff:3.500A) Processing helix chain 'XN' and resid 324 through 342 removed outlier: 3.971A pdb=" N ARGXN 342 " --> pdb=" O LEUXN 338 " (cutoff:3.500A) Processing helix chain 'XN' and resid 346 through 361 removed outlier: 4.248A pdb=" N ARGXN 359 " --> pdb=" O ALAXN 355 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N ASNXN 360 " --> pdb=" O TYRXN 356 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ALAXN 361 " --> pdb=" O ASPXN 357 " (cutoff:3.500A) Processing helix chain 'XN' and resid 384 through 395 removed outlier: 3.911A pdb=" N LEUXN 388 " --> pdb=" O ASPXN 384 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N HISXN 391 " --> pdb=" O LYSXN 387 " (cutoff:3.500A) Processing helix chain 'XN' and resid 454 through 463 Processing helix chain 'XN' and resid 484 through 489 removed outlier: 5.514A pdb=" N SERXN 488 " --> pdb=" O ASNXN 484 " (cutoff:3.500A) removed outlier: 5.355A pdb=" N GLYXN 489 " --> pdb=" O GLUXN 485 " (cutoff:3.500A) No H-bonds generated for 'chain 'XN' and resid 484 through 489' Processing helix chain 'XN' and resid 491 through 502 Processing helix chain 'XN' and resid 510 through 525 Processing helix chain 'XN' and resid 526 through 531 removed outlier: 5.309A pdb=" N LEUXN 531 " --> pdb=" O ILEXN 527 " (cutoff:3.500A) Processing helix chain 'XN' and resid 532 through 550 Proline residue: XN 550 - end of helix Processing helix chain 'XN' and resid 568 through 584 removed outlier: 4.472A pdb=" N HISXN 584 " --> pdb=" O LEUXN 580 " (cutoff:3.500A) Processing helix chain 'XN' and resid 587 through 599 Proline residue: XN 597 - end of helix Processing helix chain 'XN' and resid 600 through 615 Processing helix chain 'XN' and resid 616 through 628 Proline residue: XN 628 - end of helix Processing helix chain 'XN' and resid 630 through 640 removed outlier: 4.093A pdb=" N VALXN 640 " --> pdb=" O METXN 636 " (cutoff:3.500A) Processing helix chain 'XN' and resid 644 through 650 removed outlier: 4.048A pdb=" N LEUXN 648 " --> pdb=" O LYSXN 644 " (cutoff:3.500A) Processing helix chain 'XN' and resid 663 through 668 removed outlier: 3.871A pdb=" N TRPXN 667 " --> pdb=" O ALAXN 663 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N THRXN 668 " --> pdb=" O ALAXN 664 " (cutoff:3.500A) No H-bonds generated for 'chain 'XN' and resid 663 through 668' Processing helix chain 'XO' and resid 86 through 91 removed outlier: 4.175A pdb=" N HISXO 90 " --> pdb=" O PROXO 86 " (cutoff:3.500A) removed outlier: 5.399A pdb=" N ALAXO 91 " --> pdb=" O ASPXO 87 " (cutoff:3.500A) No H-bonds generated for 'chain 'XO' and resid 86 through 91' Processing helix chain 'XO' and resid 95 through 100 Proline residue: XO 100 - end of helix Processing helix chain 'XO' and resid 101 through 121 removed outlier: 4.125A pdb=" N ILEXO 121 " --> pdb=" O GLNXO 117 " (cutoff:3.500A) Processing helix chain 'XO' and resid 132 through 144 Processing helix chain 'XO' and resid 145 through 152 Processing helix chain 'XO' and resid 158 through 169 Processing helix chain 'XO' and resid 200 through 209 Proline residue: XO 209 - end of helix Processing helix chain 'XO' and resid 225 through 232 removed outlier: 4.297A pdb=" N LEUXO 229 " --> pdb=" O PROXO 225 " (cutoff:3.500A) Processing helix chain 'XO' and resid 247 through 262 Processing helix chain 'XO' and resid 277 through 285 removed outlier: 3.969A pdb=" N ARGXO 285 " --> pdb=" O ILEXO 281 " (cutoff:3.500A) Processing helix chain 'XO' and resid 305 through 318 Processing helix chain 'XO' and resid 334 through 344 Processing helix chain 'XO' and resid 367 through 378 removed outlier: 4.077A pdb=" N CYSXO 371 " --> pdb=" O LEUXO 367 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N SERXO 378 " --> pdb=" O ASNXO 374 " (cutoff:3.500A) Processing helix chain 'XO' and resid 394 through 403 Processing helix chain 'XO' and resid 419 through 432 removed outlier: 4.033A pdb=" N ALAXO 423 " --> pdb=" O ASPXO 419 " (cutoff:3.500A) Processing helix chain 'XO' and resid 434 through 440 Processing helix chain 'XO' and resid 453 through 459 Processing helix chain 'XO' and resid 480 through 505 Processing helix chain 'XP' and resid 42 through 53 Processing helix chain 'XP' and resid 69 through 79 Proline residue: XP 79 - end of helix Processing helix chain 'XP' and resid 82 through 93 Processing helix chain 'XP' and resid 123 through 129 Processing helix chain 'XP' and resid 149 through 161 removed outlier: 5.680A pdb=" N LEUXP 161 " --> pdb=" O HISXP 157 " (cutoff:3.500A) Processing helix chain 'XP' and resid 188 through 198 Proline residue: XP 194 - end of helix removed outlier: 4.056A pdb=" N LYSXP 197 " --> pdb=" O LEUXP 193 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N PHEXP 198 " --> pdb=" O PROXP 194 " (cutoff:3.500A) Processing helix chain 'XP' and resid 223 through 235 removed outlier: 4.238A pdb=" N ARGXP 232 " --> pdb=" O ARGXP 228 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N METXP 233 " --> pdb=" O METXP 229 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N PHEXP 234 " --> pdb=" O LEUXP 230 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N VALXP 235 " --> pdb=" O GLYXP 231 " (cutoff:3.500A) Processing helix chain 'XP' and resid 314 through 322 Processing helix chain 'XP' and resid 336 through 341 removed outlier: 6.833A pdb=" N PHEXP 340 " --> pdb=" O GLYXP 336 " (cutoff:3.500A) Proline residue: XP 341 - end of helix No H-bonds generated for 'chain 'XP' and resid 336 through 341' Processing helix chain 'XP' and resid 383 through 394 Processing helix chain 'XP' and resid 344 through 349 removed outlier: 4.767A pdb=" N ASPXP 349 " --> pdb=" O LEUXP 344 " (cutoff:3.500A) No H-bonds generated for 'chain 'XP' and resid 344 through 349' Processing helix chain 'XQ' and resid 49 through 54 removed outlier: 4.429A pdb=" N PHEXQ 53 " --> pdb=" O SERXQ 49 " (cutoff:3.500A) Processing helix chain 'XQ' and resid 67 through 83 removed outlier: 3.912A pdb=" N ALAXQ 71 " --> pdb=" O HISXQ 67 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N ARGXQ 73 " --> pdb=" O GLNXQ 69 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N THRXQ 74 " --> pdb=" O LEUXQ 70 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N ASPXQ 83 " --> pdb=" O VALXQ 79 " (cutoff:3.500A) Processing helix chain 'XQ' and resid 93 through 98 Processing helix chain 'XQ' and resid 99 through 106 removed outlier: 3.593A pdb=" N GLNXQ 103 " --> pdb=" O ASNXQ 99 " (cutoff:3.500A) Processing helix chain 'XQ' and resid 117 through 122 removed outlier: 4.705A pdb=" N ASNXQ 122 " --> pdb=" O ALAXQ 118 " (cutoff:3.500A) Processing helix chain 'XQ' and resid 123 through 137 removed outlier: 4.132A pdb=" N GLYXQ 137 " --> pdb=" O TYRXQ 133 " (cutoff:3.500A) Processing helix chain 'XQ' and resid 144 through 163 removed outlier: 4.613A pdb=" N THRXQ 152 " --> pdb=" O SERXQ 148 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N VALXQ 153 " --> pdb=" O TRPXQ 149 " (cutoff:3.500A) Processing helix chain 'XQ' and resid 185 through 202 Processing helix chain 'XQ' and resid 241 through 252 Processing helix chain 'XQ' and resid 262 through 278 Processing helix chain 'XQ' and resid 279 through 288 Processing helix chain 'XQ' and resid 295 through 308 Processing helix chain 'XQ' and resid 312 through 327 removed outlier: 3.780A pdb=" N ASPXQ 319 " --> pdb=" O LEUXQ 315 " (cutoff:3.500A) Proline residue: XQ 320 - end of helix Processing helix chain 'XR' and resid 3 through 28 Processing helix chain 'XR' and resid 32 through 57 removed outlier: 3.926A pdb=" N LEUXR 36 " --> pdb=" O GLNXR 32 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARGXR 37 " --> pdb=" O THRXR 33 " (cutoff:3.500A) Processing helix chain 'XR' and resid 85 through 111 Proline residue: XR 108 - end of helix removed outlier: 5.044A pdb=" N THRXR 111 " --> pdb=" O ALAXR 107 " (cutoff:3.500A) Processing helix chain 'XR' and resid 112 through 123 Processing helix chain 'XR' and resid 126 through 131 Processing helix chain 'XR' and resid 134 through 162 removed outlier: 4.418A pdb=" N VALXR 138 " --> pdb=" O GLUXR 134 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N ARGXR 139 " --> pdb=" O ARGXR 135 " (cutoff:3.500A) Processing helix chain 'XS' and resid 23 through 28 Processing helix chain 'XS' and resid 32 through 41 removed outlier: 4.772A pdb=" N ASNXS 41 " --> pdb=" O LEUXS 37 " (cutoff:3.500A) Processing helix chain 'XS' and resid 48 through 56 removed outlier: 3.769A pdb=" N LEUXS 52 " --> pdb=" O ASNXS 48 " (cutoff:3.500A) Proline residue: XS 56 - end of helix Processing helix chain 'XS' and resid 70 through 85 Processing helix chain 'XS' and resid 88 through 100 removed outlier: 4.852A pdb=" N ASPXS 100 " --> pdb=" O CYSXS 96 " (cutoff:3.500A) Processing helix chain 'XS' and resid 107 through 121 Processing helix chain 'XS' and resid 138 through 143 removed outlier: 4.028A pdb=" N ILEXS 143 " --> pdb=" O HISXS 139 " (cutoff:3.500A) Processing helix chain 'XS' and resid 146 through 200 Processing helix chain 'XT' and resid 14 through 21 removed outlier: 3.576A pdb=" N LEUXT 18 " --> pdb=" O ASNXT 14 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N ARGXT 21 " --> pdb=" O METXT 17 " (cutoff:3.500A) Processing helix chain 'XT' and resid 29 through 50 Processing helix chain 'XT' and resid 62 through 74 removed outlier: 4.230A pdb=" N SERXT 67 " --> pdb=" O PROXT 63 " (cutoff:3.500A) removed outlier: 5.295A pdb=" N LEUXT 68 " --> pdb=" O TRPXT 64 " (cutoff:3.500A) Processing helix chain 'XT' and resid 75 through 80 removed outlier: 3.845A pdb=" N ASNXT 80 " --> pdb=" O GLYXT 76 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A1' and resid 82 through 89 removed outlier: 6.289A pdb=" N ASNA1 94 " --> pdb=" O SERA1 89 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A2' and resid 171 through 177 removed outlier: 3.691A pdb=" N ARGA2 172 " --> pdb=" O THRA2 327 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N VALA2 140 " --> pdb=" O HISA2 356 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLYA2 352 " --> pdb=" O GLUA2 144 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A3' and resid 95 through 100 removed outlier: 4.180A pdb=" N GLNA3 95 " --> pdb=" O CYSA3 70 " (cutoff:3.500A) removed outlier: 7.635A pdb=" N ILEA3 115 " --> pdb=" O ASPA3 71 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A5' and resid 54 through 57 removed outlier: 4.274A pdb=" N GLUA5 62 " --> pdb=" O CYSA5 57 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'A8' and resid 75 through 78 Processing sheet with id= 6, first strand: chain 'AE' and resid 139 through 143 removed outlier: 7.496A pdb=" N TYRAE 336 " --> pdb=" O GLNAE 249 " (cutoff:3.500A) removed outlier: 5.801A pdb=" N GLNAE 249 " --> pdb=" O TYRAE 336 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ALAAE 304 " --> pdb=" O ASNAE 250 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'AE' and resid 145 through 152 removed outlier: 4.990A pdb=" N ASNAE 156 " --> pdb=" O ASPAE 152 " (cutoff:3.500A) removed outlier: 5.762A pdb=" N SERAE 321 " --> pdb=" O PHEAE 165 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'AE' and resid 171 through 175 removed outlier: 4.329A pdb=" N ASPAE 183 " --> pdb=" O ILEAE 221 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N VALAE 215 " --> pdb=" O ALAAE 189 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'AE' and resid 242 through 245 removed outlier: 4.943A pdb=" N GLNAE 242 " --> pdb=" O VALAE 313 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'AF' and resid 94 through 97 removed outlier: 3.975A pdb=" N THRAF 127 " --> pdb=" O PROAF 94 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N TYRAF 126 " --> pdb=" O VALAF 117 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N ILEAF 113 " --> pdb=" O LEUAF 130 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'AF' and resid 235 through 238 removed outlier: 3.919A pdb=" N VALAF 270 " --> pdb=" O ARGAF 298 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'AF' and resid 433 through 439 Processing sheet with id= 13, first strand: chain 'AI' and resid 121 through 124 removed outlier: 6.945A pdb=" N LEUAI 121 " --> pdb=" O PHEAI 130 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'AI' and resid 135 through 139 removed outlier: 3.751A pdb=" N GLUAI 135 " --> pdb=" O PHEAI 117 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'AK' and resid 50 through 57 removed outlier: 4.478A pdb=" N SERAK 111 " --> pdb=" O TYRAK 107 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'AN' and resid 82 through 86 removed outlier: 5.687A pdb=" N ASPAN 48 " --> pdb=" O LEUAN 174 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'AN' and resid 103 through 107 removed outlier: 5.040A pdb=" N GLYAN 112 " --> pdb=" O THRAN 107 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'AP' and resid 172 through 175 Processing sheet with id= 19, first strand: chain 'AR' and resid 82 through 87 removed outlier: 6.831A pdb=" N ALAAR 159 " --> pdb=" O GLYAR 87 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N METAR 160 " --> pdb=" O LEUAR 149 " (cutoff:3.500A) removed outlier: 7.212A pdb=" N TYRAR 143 " --> pdb=" O LYSAR 166 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'AT' and resid 68 through 73 Processing sheet with id= 21, first strand: chain 'AT' and resid 88 through 94 Processing sheet with id= 22, first strand: chain 'AV' and resid 7 through 10 removed outlier: 4.336A pdb=" N GLYAV 7 " --> pdb=" O TYRAV 129 " (cutoff:3.500A) removed outlier: 5.246A pdb=" N GLYAV 82 " --> pdb=" O SERAV 130 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N VALAV 85 " --> pdb=" O LEUAV 61 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N SERAV 57 " --> pdb=" O VALAV 89 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'AV' and resid 37 through 40 Processing sheet with id= 24, first strand: chain 'AV' and resid 44 through 49 removed outlier: 4.146A pdb=" N ASPAV 44 " --> pdb=" O ILEAV 124 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'AV' and resid 86 through 90 removed outlier: 6.879A pdb=" N THRAV 86 " --> pdb=" O CYSAV 125 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N ILEAV 121 " --> pdb=" O GLUAV 90 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'AV' and resid 97 through 103 Processing sheet with id= 27, first strand: chain 'AW' and resid 80 through 85 removed outlier: 7.048A pdb=" N ASNAW 80 " --> pdb=" O ARGAW 95 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'AW' and resid 130 through 136 removed outlier: 6.442A pdb=" N THRAW 233 " --> pdb=" O ALAAW 199 " (cutoff:3.500A) removed outlier: 6.065A pdb=" N HISAW 195 " --> pdb=" O ASPAW 237 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'AW' and resid 200 through 205 removed outlier: 3.614A pdb=" N HISAW 200 " --> pdb=" O THRAW 233 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'AW' and resid 206 through 215 removed outlier: 3.688A pdb=" N TYRAW 219 " --> pdb=" O ARGAW 215 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'AX' and resid 157 through 164 removed outlier: 6.221A pdb=" N LYSAX 157 " --> pdb=" O LEUAX 218 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N ARGAX 187 " --> pdb=" O GLUAX 217 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'AY' and resid 133 through 136 Processing sheet with id= 33, first strand: chain 'AY' and resid 188 through 194 Processing sheet with id= 34, first strand: chain 'Ae' and resid 124 through 127 Processing sheet with id= 35, first strand: chain 'Af' and resid 89 through 93 removed outlier: 6.198A pdb=" N PHEAf 90 " --> pdb=" O VALAf 97 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N VALAf 97 " --> pdb=" O PHEAf 90 " (cutoff:3.500A) removed outlier: 5.158A pdb=" N LEUAf 92 " --> pdb=" O GLYAf 95 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'Ag' and resid 43 through 50 removed outlier: 4.012A pdb=" N SERAg 15 " --> pdb=" O ALAAg 56 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N ALAAg 56 " --> pdb=" O SERAg 15 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N METAg 55 " --> pdb=" O THRAg 71 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N SERAg 65 " --> pdb=" O TYRAg 61 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'Al' and resid 163 through 167 removed outlier: 4.124A pdb=" N LYSAl 188 " --> pdb=" O TYRAl 199 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'Ap' and resid 180 through 186 removed outlier: 4.410A pdb=" N THRAp 241 " --> pdb=" O TRPAp 237 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'BA' and resid 145 through 149 removed outlier: 6.703A pdb=" N GLYBA 145 " --> pdb=" O THRBA 161 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ARGBA 157 " --> pdb=" O SERBA 149 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'BA' and resid 222 through 225 removed outlier: 3.705A pdb=" N VALBA 222 " --> pdb=" O VALBA 233 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'BA' and resid 608 through 612 Processing sheet with id= 42, first strand: chain 'BD' and resid 117 through 120 removed outlier: 6.619A pdb=" N VALBD 117 " --> pdb=" O LEUBD 164 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N LYSBD 150 " --> pdb=" O GLUBD 161 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'BH' and resid 166 through 174 removed outlier: 4.321A pdb=" N SERBH 127 " --> pdb=" O HISBH 185 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'BI' and resid 74 through 77 removed outlier: 4.345A pdb=" N ASNBI 81 " --> pdb=" O ASNBI 77 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'BN' and resid 152 through 157 removed outlier: 7.008A pdb=" N PHEBN 152 " --> pdb=" O THRBN 169 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'BN' and resid 239 through 248 Processing sheet with id= 47, first strand: chain 'BO' and resid 115 through 118 removed outlier: 4.835A pdb=" N ASPBO 162 " --> pdb=" O GLYBO 118 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'BO' and resid 120 through 123 removed outlier: 6.670A pdb=" N ARGBO 158 " --> pdb=" O LEUBO 123 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'BQ' and resid 80 through 83 removed outlier: 3.635A pdb=" N ILEBQ 81 " --> pdb=" O ILEBQ 191 " (cutoff:3.500A) removed outlier: 5.628A pdb=" N ALABQ 189 " --> pdb=" O PHEBQ 83 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N ASPBQ 34 " --> pdb=" O THRBQ 192 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N SERBQ 46 " --> pdb=" O ILEBQ 165 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'BQ' and resid 91 through 95 removed outlier: 5.063A pdb=" N GLNBQ 143 " --> pdb=" O ALABQ 133 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N THRBQ 129 " --> pdb=" O ASNBQ 147 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'BQ' and resid 30 through 34 removed outlier: 4.512A pdb=" N VALBQ 30 " --> pdb=" O SERBQ 197 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N GLUBQ 193 " --> pdb=" O ASPBQ 34 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'BR' and resid 27 through 30 removed outlier: 6.599A pdb=" N GLYBR 30 " --> pdb=" O GLNBR 32 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'BR' and resid 37 through 41 removed outlier: 4.094A pdb=" N GLUBR 38 " --> pdb=" O PHEBR 24 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'BR' and resid 108 through 113 Processing sheet with id= 55, first strand: chain 'BW' and resid 165 through 169 removed outlier: 3.631A pdb=" N ILEBW 174 " --> pdb=" O HISBW 168 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'BX' and resid 95 through 99 removed outlier: 6.326A pdb=" N ALABX 99 " --> pdb=" O GLNBX 108 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'BZ' and resid 71 through 74 removed outlier: 4.444A pdb=" N SERBZ 72 " --> pdb=" O ILEBZ 183 " (cutoff:3.500A) removed outlier: 5.225A pdb=" N VALBZ 181 " --> pdb=" O PHEBZ 74 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'BZ' and resid 82 through 86 removed outlier: 4.839A pdb=" N GLNBZ 134 " --> pdb=" O ALABZ 124 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'BZ' and resid 154 through 157 removed outlier: 6.562A pdb=" N VALBZ 22 " --> pdb=" O ALABZ 157 " (cutoff:3.500A) removed outlier: 7.224A pdb=" N GLUBZ 5 " --> pdb=" O LEUBZ 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASPBZ 185 " --> pdb=" O ASPBZ 10 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'Ba' and resid 57 through 60 removed outlier: 5.076A pdb=" N HISBa 57 " --> pdb=" O VALBa 66 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'Ba' and resid 76 through 80 removed outlier: 4.600A pdb=" N ASPBa 80 " --> pdb=" O TYRBa 84 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N TYRBa 84 " --> pdb=" O ASPBa 80 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'Bb' and resid 75 through 78 removed outlier: 6.112A pdb=" N PHEBb 57 " --> pdb=" O GLUBb 100 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ALABb 105 " --> pdb=" O VALBb 129 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'Bc' and resid 55 through 59 removed outlier: 5.832A pdb=" N ARGBc 55 " --> pdb=" O GLNBc 67 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N GLUBc 63 " --> pdb=" O ASNBc 59 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'Bh' and resid 11 through 15 removed outlier: 4.654A pdb=" N TYRBh 11 " --> pdb=" O CYSBh 6 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N LEUBh 3 " --> pdb=" O METBh 44 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N THRBh 26 " --> pdb=" O PHEBh 43 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'UF' and resid 1 through 6 Processing sheet with id= 66, first strand: chain 'XA' and resid 79 through 82 removed outlier: 5.639A pdb=" N METXA 93 " --> pdb=" O PHEXA 82 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N LEUXA 104 " --> pdb=" O TRPXA 96 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'XB' and resid 206 through 210 removed outlier: 3.643A pdb=" N PHEXB 210 " --> pdb=" O ILEXB 233 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ALAXB 183 " --> pdb=" O METXB 234 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ALAXB 143 " --> pdb=" O THRXB 300 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'XB' and resid 333 through 340 removed outlier: 6.293A pdb=" N ASPXB 552 " --> pdb=" O LEUXB 579 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLNXB 581 " --> pdb=" O ASPXB 552 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'XC' and resid 62 through 65 Processing sheet with id= 70, first strand: chain 'XC' and resid 74 through 77 removed outlier: 4.521A pdb=" N ASNXC 514 " --> pdb=" O TYRXC 587 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'XC' and resid 93 through 97 removed outlier: 5.974A pdb=" N LYSXC 93 " --> pdb=" O LEUXC 133 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N GLUXC 129 " --> pdb=" O ILEXC 97 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'XC' and resid 101 through 106 removed outlier: 6.676A pdb=" N LYSXC 101 " --> pdb=" O GLNXC 125 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'XC' and resid 185 through 193 removed outlier: 7.210A pdb=" N ARGXC 145 " --> pdb=" O ARGXC 217 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'XG' and resid 135 through 138 removed outlier: 4.492A pdb=" N LEUXG 142 " --> pdb=" O ARGXG 138 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'XG' and resid 65 through 69 removed outlier: 4.899A pdb=" N VALXG 65 " --> pdb=" O LEUXG 80 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N LYSXG 76 " --> pdb=" O CYSXG 69 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N HISXG 77 " --> pdb=" O HISXG 100 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N PHEXG 95 " --> pdb=" O VALXG 127 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ILEXG 152 " --> pdb=" O CYSXG 128 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'XG' and resid 67 through 70 Processing sheet with id= 77, first strand: chain 'XH' and resid 202 through 205 removed outlier: 7.060A pdb=" N TYRXH 302 " --> pdb=" O SERXH 205 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'XH' and resid 261 through 266 removed outlier: 6.816A pdb=" N PHEXH 216 " --> pdb=" O GLNXH 266 " (cutoff:3.500A) removed outlier: 7.544A pdb=" N GLNXH 210 " --> pdb=" O PROXH 273 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N SERXH 267 " --> pdb=" O PHEXH 216 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'XH' and resid 367 through 375 removed outlier: 3.832A pdb=" N ILEXH 185 " --> pdb=" O ARGXH 92 " (cutoff:3.500A) removed outlier: 5.816A pdb=" N ARGXH 317 " --> pdb=" O METXH 192 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'XH' and resid 212 through 218 No H-bonds generated for sheet with id= 80 Processing sheet with id= 81, first strand: chain 'XJ' and resid 215 through 220 removed outlier: 5.893A pdb=" N VALXJ 220 " --> pdb=" O ASPXJ 228 " (cutoff:3.500A) removed outlier: 5.711A pdb=" N ASPXJ 228 " --> pdb=" O VALXJ 220 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N ILEXJ 278 " --> pdb=" O TYRXJ 229 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'XL' and resid 149 through 155 removed outlier: 7.998A pdb=" N ASPXL 149 " --> pdb=" O PROXL 168 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THRXL 167 " --> pdb=" O ILEXL 112 " (cutoff:3.500A) removed outlier: 6.344A pdb=" N GLYXL 114 " --> pdb=" O THRXL 167 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'XL' and resid 344 through 351 removed outlier: 6.888A pdb=" N ASPXL 344 " --> pdb=" O ALAXL 363 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N ALAXL 363 " --> pdb=" O ASPXL 344 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ILEXL 308 " --> pdb=" O LYSXL 356 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N THRXL 362 " --> pdb=" O ILEXL 312 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N GLYXL 314 " --> pdb=" O THRXL 362 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'XL' and resid 519 through 523 removed outlier: 4.456A pdb=" N ARGXL 519 " --> pdb=" O GLNXL 533 " (cutoff:3.500A) removed outlier: 6.679A pdb=" N THRXL 529 " --> pdb=" O VALXL 523 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'XN' and resid 73 through 76 removed outlier: 4.332A pdb=" N ARGXN 79 " --> pdb=" O ASPXN 76 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'XN' and resid 206 through 209 removed outlier: 4.021A pdb=" N TYRXN 252 " --> pdb=" O PROXN 206 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASNXN 208 " --> pdb=" O ASPXN 250 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'XN' and resid 215 through 219 removed outlier: 3.836A pdb=" N GLYXN 218 " --> pdb=" O TYRXN 245 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'XN' and resid 373 through 379 removed outlier: 3.828A pdb=" N ASNXN 373 " --> pdb=" O TRPXN 481 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TRPXN 481 " --> pdb=" O ASNXN 373 " (cutoff:3.500A) removed outlier: 5.836A pdb=" N VALXN 475 " --> pdb=" O LEUXN 379 " (cutoff:3.500A) removed outlier: 4.934A pdb=" N ALAXN 436 " --> pdb=" O CYSXN 431 " (cutoff:3.500A) removed outlier: 5.464A pdb=" N GLYXN 423 " --> pdb=" O LEUXN 444 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'XO' and resid 153 through 157 removed outlier: 8.360A pdb=" N GLYXO 213 " --> pdb=" O ARGXO 178 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N ARGXO 178 " --> pdb=" O GLYXO 213 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ASPXO 217 " --> pdb=" O HISXO 174 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N HISXO 174 " --> pdb=" O ASPXO 217 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'XO' and resid 293 through 298 removed outlier: 4.103A pdb=" N ALAXO 265 " --> pdb=" O ARGXO 238 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N THRXO 408 " --> pdb=" O PROXO 321 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N ALAXO 325 " --> pdb=" O LEUXO 410 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'XP' and resid 56 through 61 removed outlier: 4.232A pdb=" N GLUXP 117 " --> pdb=" O VALXP 61 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'XP' and resid 167 through 173 removed outlier: 7.226A pdb=" N VALXP 219 " --> pdb=" O CYSXP 207 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'XP' and resid 272 through 278 removed outlier: 4.321A pdb=" N VALXP 275 " --> pdb=" O ASPXP 264 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N ILEXP 288 " --> pdb=" O LEUXP 309 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N PHEXP 303 " --> pdb=" O ASNXP 294 " (cutoff:3.500A) removed outlier: 5.456A pdb=" N HISXP 358 " --> pdb=" O PHEXP 247 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'XP' and resid 363 through 366 removed outlier: 3.973A pdb=" N ILEXP 376 " --> pdb=" O LEUXP 366 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'XP' and resid 214 through 217 removed outlier: 3.771A pdb=" N SERXP 215 " --> pdb=" O LEUXP 359 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'XQ' and resid 138 through 143 removed outlier: 3.570A pdb=" N SERXQ 231 " --> pdb=" O VALXQ 178 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N GLYXQ 180 " --> pdb=" O SERXQ 231 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ILEXQ 226 " --> pdb=" O VALXQ 220 " (cutoff:3.500A) removed outlier: 5.385A pdb=" N LYSXQ 216 " --> pdb=" O ASPXQ 230 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'XS' and resid 123 through 127 6518 hydrogen bonds defined for protein. 19437 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 163 hydrogen bonds 270 hydrogen bond angles 0 basepair planarities 77 basepair parallelities 295 stacking parallelities Total time for adding SS restraints: 83.05 Time building geometry restraints manager: 54.73 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.39: 64659 1.39 - 1.59: 94211 1.59 - 1.80: 1757 1.80 - 2.00: 697 2.00 - 2.20: 4 Bond restraints: 161328 Sorted by residual: bond pdb=" C1D NADAv 301 " pdb=" O4D NADAv 301 " ideal model delta sigma weight residual 1.376 1.614 -0.238 2.00e-02 2.50e+03 1.41e+02 bond pdb=" C1D NADAv 301 " pdb=" C2D NADAv 301 " ideal model delta sigma weight residual 1.528 1.305 0.223 2.00e-02 2.50e+03 1.24e+02 bond pdb=" C1B NADAv 301 " pdb=" C2B NADAv 301 " ideal model delta sigma weight residual 1.534 1.315 0.219 2.00e-02 2.50e+03 1.19e+02 bond pdb=" C3' ADPXB 902 " pdb=" C4' ADPXB 902 " ideal model delta sigma weight residual 1.524 1.312 0.212 2.00e-02 2.50e+03 1.13e+02 bond pdb=" C1B NADAv 301 " pdb=" O4B NADAv 301 " ideal model delta sigma weight residual 1.402 1.614 -0.212 2.00e-02 2.50e+03 1.12e+02 ... (remaining 161323 not shown) Histogram of bond angle deviations from ideal: 75.48 - 89.58: 2 89.58 - 103.67: 4070 103.67 - 117.77: 121155 117.77 - 131.86: 96220 131.86 - 145.96: 624 Bond angle restraints: 222071 Sorted by residual: angle pdb=" C1' ADPXB 902 " pdb=" N9 ADPXB 902 " pdb=" C8 ADPXB 902 " ideal model delta sigma weight residual 126.00 145.96 -19.96 3.00e+00 1.11e-01 4.42e+01 angle pdb=" C1' ADPXB 902 " pdb=" N9 ADPXB 902 " pdb=" C4 ADPXB 902 " ideal model delta sigma weight residual 126.00 106.37 19.63 3.00e+00 1.11e-01 4.28e+01 angle pdb=" N1 ADPXB 902 " pdb=" C6 ADPXB 902 " pdb=" N6 ADPXB 902 " ideal model delta sigma weight residual 120.00 102.59 17.41 3.00e+00 1.11e-01 3.37e+01 angle pdb=" C5 ADPXB 902 " pdb=" C6 ADPXB 902 " pdb=" N6 ADPXB 902 " ideal model delta sigma weight residual 120.00 136.81 -16.81 3.00e+00 1.11e-01 3.14e+01 angle pdb=" N1A NADAv 301 " pdb=" C6A NADAv 301 " pdb=" N6A NADAv 301 " ideal model delta sigma weight residual 119.35 102.83 16.52 3.00e+00 1.11e-01 3.03e+01 ... (remaining 222066 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.60: 95978 34.60 - 69.20: 1961 69.20 - 103.80: 105 103.80 - 138.41: 12 138.41 - 173.01: 4 Dihedral angle restraints: 98060 sinusoidal: 47149 harmonic: 50911 Sorted by residual: dihedral pdb=" O4' UAA1170 " pdb=" C1' UAA1170 " pdb=" N1 UAA1170 " pdb=" C2 UAA1170 " ideal model delta sinusoidal sigma weight residual 232.00 58.99 173.01 1 1.70e+01 3.46e-03 6.62e+01 dihedral pdb=" O4' UAA 180 " pdb=" C1' UAA 180 " pdb=" N1 UAA 180 " pdb=" C2 UAA 180 " ideal model delta sinusoidal sigma weight residual 232.00 69.46 162.54 1 1.70e+01 3.46e-03 6.49e+01 dihedral pdb=" O4' UAA 284 " pdb=" C1' UAA 284 " pdb=" N1 UAA 284 " pdb=" C2 UAA 284 " ideal model delta sinusoidal sigma weight residual 200.00 101.90 98.10 1 1.50e+01 4.44e-03 4.87e+01 ... (remaining 98057 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.041: 20326 0.041 - 0.082: 3049 0.082 - 0.122: 1159 0.122 - 0.163: 103 0.163 - 0.204: 1 Chirality restraints: 24638 Sorted by residual: chirality pdb=" C3D NADAv 301 " pdb=" C2D NADAv 301 " pdb=" C4D NADAv 301 " pdb=" O3D NADAv 301 " both_signs ideal model delta sigma weight residual False -2.73 -2.52 -0.20 2.00e-01 2.50e+01 1.04e+00 chirality pdb=" C2D NADAv 301 " pdb=" C1D NADAv 301 " pdb=" C3D NADAv 301 " pdb=" O2D NADAv 301 " both_signs ideal model delta sigma weight residual False -2.56 -2.40 -0.16 2.00e-01 2.50e+01 6.25e-01 chirality pdb=" CA VALAF 394 " pdb=" N VALAF 394 " pdb=" C VALAF 394 " pdb=" CB VALAF 394 " both_signs ideal model delta sigma weight residual False 2.44 2.59 -0.15 2.00e-01 2.50e+01 5.50e-01 ... (remaining 24635 not shown) Planarity restraints: 26030 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA PHEBB 84 " -0.008 2.00e-02 2.50e+03 1.58e-02 2.51e+00 pdb=" C PHEBB 84 " 0.027 2.00e-02 2.50e+03 pdb=" O PHEBB 84 " -0.010 2.00e-02 2.50e+03 pdb=" N TYRBB 85 " -0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C LYSBh 56 " 0.026 5.00e-02 4.00e+02 3.93e-02 2.47e+00 pdb=" N PROBh 57 " -0.068 5.00e-02 4.00e+02 pdb=" CA PROBh 57 " 0.020 5.00e-02 4.00e+02 pdb=" CD PROBh 57 " 0.022 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHEBD 414 " 0.026 5.00e-02 4.00e+02 3.92e-02 2.46e+00 pdb=" N PROBD 415 " -0.068 5.00e-02 4.00e+02 pdb=" CA PROBD 415 " 0.020 5.00e-02 4.00e+02 pdb=" CD PROBD 415 " 0.022 5.00e-02 4.00e+02 ... (remaining 26027 not shown) Histogram of nonbonded interaction distances: 1.90 - 2.50: 1125 2.50 - 3.10: 118267 3.10 - 3.70: 246910 3.70 - 4.30: 362359 4.30 - 4.90: 596668 Nonbonded interactions: 1325329 Sorted by model distance: nonbonded pdb=" OG1 THRXB 300 " pdb=" O PHEXB 302 " model vdw 1.900 2.440 nonbonded pdb=" O2' UAA 565 " pdb=" OE1 GLUBU 141 " model vdw 1.939 2.440 nonbonded pdb=" O2' GAA 514 " pdb=" O2 UAA 570 " model vdw 1.947 2.440 nonbonded pdb=" OE2 GLUXI 595 " pdb=" OG SERXI 628 " model vdw 1.952 2.440 nonbonded pdb=" OG1 THRXB 367 " pdb=" O CYSXL 303 " model vdw 1.952 2.440 ... (remaining 1325324 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 'UA' selection = (chain 'UK' and resid 2 through 47) } ncs_group { reference = (chain 'UB' and resid 2 through 9) selection = chain 'UD' } ncs_group { reference = (chain 'UC' and resid 3 through 14) selection = chain 'UE' } ncs_group { reference = (chain 'UG' and resid 3 through 19) selection = chain 'UH' } ncs_group { reference = chain 'XD' selection = chain 'XE' } 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: 9.080 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.180 Extract box with map and model: 43.420 Check model and map are aligned: 1.630 Set scattering table: 1.050 Process input model: 456.080 Find NCS groups from input model: 6.360 Set up NCS constraints: 0.720 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:2.740 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 521.300 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7954 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.238 161328 Z= 0.188 Angle : 0.483 19.955 222071 Z= 0.277 Chirality : 0.035 0.204 24638 Planarity : 0.003 0.039 26030 Dihedral : 12.469 173.007 65061 Min Nonbonded Distance : 1.900 Molprobity Statistics. All-atom Clashscore : 6.20 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.36 % Favored : 96.63 % Rotamer: Outliers : 0.62 % Allowed : 2.82 % Favored : 96.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.65 % 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: 1.79 (0.07), residues: 17133 helix: 2.91 (0.06), residues: 7968 sheet: -0.48 (0.13), residues: 1490 loop : -0.33 (0.07), residues: 7675 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRPBB 136 HIS 0.006 0.001 HISXI 266 PHE 0.010 0.001 PHEBI 61 TYR 0.018 0.001 TYRXC 164 ARG 0.005 0.000 ARGAU 19 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4425 residues out of total 14776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 92 poor density : 4333 time to evaluate : 11.950 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A1 60 VAL cc_start: 0.8740 (m) cc_final: 0.8476 (m) REVERT: A1 217 ARG cc_start: 0.8461 (ttp-110) cc_final: 0.8108 (ptm160) REVERT: A2 60 MET cc_start: 0.8398 (tmm) cc_final: 0.8190 (tmm) REVERT: A2 66 GLU cc_start: 0.7817 (tp30) cc_final: 0.7384 (tp30) REVERT: A2 102 ASP cc_start: 0.8351 (t70) cc_final: 0.8148 (t0) REVERT: A2 401 THR cc_start: 0.8219 (p) cc_final: 0.7953 (p) REVERT: A3 167 MET cc_start: 0.8728 (mmm) cc_final: 0.8408 (mmm) REVERT: A3 180 ARG cc_start: 0.7321 (tmm-80) cc_final: 0.7050 (ttp-170) REVERT: A3 184 GLU cc_start: 0.7573 (mt-10) cc_final: 0.7365 (mt-10) REVERT: A3 189 GLU cc_start: 0.8019 (mm-30) cc_final: 0.7795 (mt-10) REVERT: A8 124 ARG cc_start: 0.7745 (mmm-85) cc_final: 0.7423 (mmm160) REVERT: A8 161 ASN cc_start: 0.8609 (p0) cc_final: 0.7964 (p0) REVERT: AE 53 ASP cc_start: 0.7361 (m-30) cc_final: 0.7124 (m-30) REVERT: AE 232 LYS cc_start: 0.8123 (mmtp) cc_final: 0.7673 (mmtt) REVERT: AE 373 LYS cc_start: 0.9101 (mptt) cc_final: 0.8655 (tppt) REVERT: AF 34 ASP cc_start: 0.7080 (p0) cc_final: 0.6689 (p0) REVERT: AF 182 MET cc_start: 0.7130 (mmm) cc_final: 0.6921 (mmm) REVERT: AF 360 GLU cc_start: 0.7705 (mt-10) cc_final: 0.7313 (mt-10) REVERT: AF 435 TYR cc_start: 0.8370 (m-80) cc_final: 0.7952 (m-80) REVERT: AI 73 MET cc_start: 0.8675 (mmm) cc_final: 0.8332 (mmm) REVERT: AI 82 ASP cc_start: 0.8896 (t0) cc_final: 0.8572 (t0) REVERT: AN 89 LYS cc_start: 0.8359 (pttt) cc_final: 0.7964 (pttp) REVERT: AN 93 MET cc_start: 0.8283 (tpp) cc_final: 0.7627 (mmt) REVERT: AP 127 SER cc_start: 0.7719 (t) cc_final: 0.7438 (t) REVERT: AP 243 ARG cc_start: 0.7577 (ttp-110) cc_final: 0.6858 (ttp-170) REVERT: AP 247 GLU cc_start: 0.7602 (mt-10) cc_final: 0.7130 (mt-10) REVERT: AP 256 TYR cc_start: 0.8527 (t80) cc_final: 0.8327 (t80) REVERT: AP 257 MET cc_start: 0.7618 (mtm) cc_final: 0.7314 (mtm) REVERT: AT 44 ARG cc_start: 0.8117 (mpp80) cc_final: 0.7731 (mtm-85) REVERT: AT 48 TYR cc_start: 0.8688 (p90) cc_final: 0.8209 (p90) REVERT: AT 77 ASP cc_start: 0.8009 (t0) cc_final: 0.7805 (t0) REVERT: AT 90 LYS cc_start: 0.8476 (mtmt) cc_final: 0.8111 (ttmm) REVERT: AU 196 ASP cc_start: 0.7973 (m-30) cc_final: 0.7644 (m-30) REVERT: AV 155 ASN cc_start: 0.8926 (m110) cc_final: 0.8624 (m-40) REVERT: AW 102 GLU cc_start: 0.8280 (mt-10) cc_final: 0.8030 (mt-10) REVERT: AW 192 ASP cc_start: 0.8441 (t0) cc_final: 0.7992 (t0) REVERT: AW 237 ASP cc_start: 0.7546 (t0) cc_final: 0.6819 (t0) REVERT: AW 240 MET cc_start: 0.8852 (ttp) cc_final: 0.8536 (ttm) REVERT: AW 266 THR cc_start: 0.8549 (p) cc_final: 0.8277 (t) REVERT: AX 136 GLU cc_start: 0.7967 (tp30) cc_final: 0.7627 (tp30) REVERT: AY 82 ARG cc_start: 0.7896 (ttm-80) cc_final: 0.7636 (ttm110) REVERT: Ae 77 ARG cc_start: 0.7384 (mtp85) cc_final: 0.6846 (mmt180) REVERT: Ae 105 LYS cc_start: 0.8400 (mtpp) cc_final: 0.7985 (mttm) REVERT: Ag 4 ASN cc_start: 0.7832 (t0) cc_final: 0.7307 (t0) REVERT: Ag 27 GLN cc_start: 0.8450 (tt0) cc_final: 0.8231 (tt0) REVERT: Al 76 SER cc_start: 0.8641 (m) cc_final: 0.8437 (p) REVERT: Al 81 GLU cc_start: 0.7797 (mm-30) cc_final: 0.7338 (tp30) REVERT: Ao 54 GLN cc_start: 0.8488 (mp10) cc_final: 0.7742 (tt0) REVERT: At 17 GLU cc_start: 0.7750 (tp30) cc_final: 0.7455 (mm-30) REVERT: At 51 ILE cc_start: 0.9143 (mt) cc_final: 0.8846 (mm) REVERT: At 143 THR cc_start: 0.9055 (OUTLIER) cc_final: 0.8833 (t) REVERT: Av 34 GLN cc_start: 0.7768 (mm-40) cc_final: 0.7482 (mt0) REVERT: Av 58 ILE cc_start: 0.9076 (mt) cc_final: 0.8872 (mt) REVERT: Av 142 GLN cc_start: 0.8293 (pt0) cc_final: 0.7882 (pt0) REVERT: Av 147 ASN cc_start: 0.8139 (p0) cc_final: 0.7924 (p0) REVERT: Av 180 MET cc_start: 0.7557 (mtm) cc_final: 0.7207 (mtm) REVERT: BA 68 ASP cc_start: 0.7591 (t0) cc_final: 0.7374 (t0) REVERT: BA 254 ARG cc_start: 0.7809 (mtt180) cc_final: 0.7539 (mtt180) REVERT: BA 337 MET cc_start: 0.7856 (ttm) cc_final: 0.7644 (ttm) REVERT: BB 80 ILE cc_start: 0.8691 (tt) cc_final: 0.8273 (mt) REVERT: BB 128 HIS cc_start: 0.7931 (t-90) cc_final: 0.7714 (t-90) REVERT: BB 132 GLU cc_start: 0.8583 (OUTLIER) cc_final: 0.7910 (mm-30) REVERT: BB 143 LYS cc_start: 0.8625 (mptt) cc_final: 0.8171 (ptmt) REVERT: BB 157 HIS cc_start: 0.7471 (p90) cc_final: 0.6668 (p-80) REVERT: BB 351 LEU cc_start: 0.8238 (mt) cc_final: 0.7885 (tp) REVERT: BB 432 HIS cc_start: 0.8598 (m170) cc_final: 0.8342 (m90) REVERT: BD 160 ILE cc_start: 0.8712 (mt) cc_final: 0.8499 (mm) REVERT: BD 163 ASP cc_start: 0.8713 (t0) cc_final: 0.8343 (t0) REVERT: BD 182 ARG cc_start: 0.7341 (OUTLIER) cc_final: 0.6746 (ttm170) REVERT: BD 317 ASN cc_start: 0.8911 (m110) cc_final: 0.8538 (m110) REVERT: BD 394 PHE cc_start: 0.4995 (m-80) cc_final: 0.4700 (m-80) REVERT: BD 478 ASN cc_start: 0.8521 (t0) cc_final: 0.7914 (t0) REVERT: BE 304 LEU cc_start: 0.8820 (mt) cc_final: 0.8512 (tp) REVERT: BE 384 HIS cc_start: 0.7930 (OUTLIER) cc_final: 0.5905 (p90) REVERT: BE 422 ARG cc_start: 0.8205 (mtm180) cc_final: 0.7987 (mtm-85) REVERT: BF 188 LEU cc_start: 0.9149 (tp) cc_final: 0.8761 (tp) REVERT: BF 280 ASP cc_start: 0.8668 (t0) cc_final: 0.8319 (t0) REVERT: BF 345 LEU cc_start: 0.8256 (pp) cc_final: 0.7803 (pp) REVERT: BH 142 LYS cc_start: 0.8991 (tttm) cc_final: 0.8723 (tptp) REVERT: BH 253 GLN cc_start: 0.8393 (mt0) cc_final: 0.7632 (mt0) REVERT: BI 124 THR cc_start: 0.8739 (p) cc_final: 0.8200 (p) REVERT: BI 275 MET cc_start: 0.8758 (tpp) cc_final: 0.8525 (tpp) REVERT: BJ 192 ARG cc_start: 0.6999 (mtt180) cc_final: 0.6754 (ptt-90) REVERT: BJ 204 ARG cc_start: 0.7196 (mtm180) cc_final: 0.6609 (ttt-90) REVERT: BJ 272 HIS cc_start: 0.7205 (m90) cc_final: 0.6842 (t-170) REVERT: BJ 275 ASP cc_start: 0.7680 (p0) cc_final: 0.7463 (p0) REVERT: BJ 304 TYR cc_start: 0.9378 (t80) cc_final: 0.9137 (t80) REVERT: BK 208 MET cc_start: 0.8488 (mtm) cc_final: 0.8180 (mtp) REVERT: BK 215 PHE cc_start: 0.9164 (t80) cc_final: 0.8959 (t80) REVERT: BK 222 ARG cc_start: 0.8524 (mmt90) cc_final: 0.8018 (tpp80) REVERT: BL 294 CYS cc_start: 0.7752 (m) cc_final: 0.7507 (m) REVERT: BN 164 TRP cc_start: 0.7504 (m100) cc_final: 0.7116 (m100) REVERT: BN 177 GLN cc_start: 0.8878 (mt0) cc_final: 0.8422 (mt0) REVERT: BO 108 MET cc_start: 0.8561 (mtm) cc_final: 0.8204 (mtp) REVERT: BQ 143 GLN cc_start: 0.8209 (pt0) cc_final: 0.7958 (pt0) REVERT: BR 24 PHE cc_start: 0.9003 (m-80) cc_final: 0.8795 (m-80) REVERT: BR 78 ASP cc_start: 0.8571 (p0) cc_final: 0.8137 (p0) REVERT: BS 59 THR cc_start: 0.8663 (m) cc_final: 0.8446 (t) REVERT: BS 96 MET cc_start: 0.8909 (tpp) cc_final: 0.8611 (tpp) REVERT: BT 143 ASP cc_start: 0.8576 (t0) cc_final: 0.8366 (t0) REVERT: BU 129 THR cc_start: 0.8474 (m) cc_final: 0.8153 (p) REVERT: BU 143 LEU cc_start: 0.9036 (mt) cc_final: 0.8660 (tt) REVERT: BW 97 ILE cc_start: 0.9310 (OUTLIER) cc_final: 0.8777 (mp) REVERT: BW 99 GLN cc_start: 0.8255 (tt0) cc_final: 0.8040 (tt0) REVERT: BX 69 ARG cc_start: 0.5892 (ttm170) cc_final: 0.5139 (mtm110) REVERT: BZ 19 ARG cc_start: 0.8751 (mmm-85) cc_final: 0.8325 (mmm-85) REVERT: BZ 67 LEU cc_start: 0.8228 (OUTLIER) cc_final: 0.8026 (pp) REVERT: BZ 161 ASP cc_start: 0.8763 (p0) cc_final: 0.8442 (p0) REVERT: BZ 164 GLN cc_start: 0.8213 (mt0) cc_final: 0.7800 (mt0) REVERT: Ba 30 LEU cc_start: 0.8925 (mm) cc_final: 0.8690 (mt) REVERT: Bb 45 LYS cc_start: 0.8551 (mmpt) cc_final: 0.8278 (mttt) REVERT: Bb 74 ARG cc_start: 0.8516 (mtm-85) cc_final: 0.8220 (mtm-85) REVERT: Bc 49 VAL cc_start: 0.9449 (p) cc_final: 0.9170 (m) REVERT: Bf 68 PHE cc_start: 0.7384 (p90) cc_final: 0.7183 (p90) REVERT: Bg 69 ARG cc_start: 0.7962 (mtm180) cc_final: 0.7564 (mtt90) REVERT: Bg 89 ARG cc_start: 0.6946 (mtm180) cc_final: 0.5857 (mmt90) REVERT: Bg 91 ASP cc_start: 0.8581 (t0) cc_final: 0.8175 (t0) REVERT: Bg 92 LYS cc_start: 0.8275 (tttt) cc_final: 0.7593 (mmtm) REVERT: Bh 44 MET cc_start: 0.7649 (ttm) cc_final: 0.7356 (ttm) REVERT: Bh 50 VAL cc_start: 0.8828 (t) cc_final: 0.8414 (m) REVERT: Bh 72 LYS cc_start: 0.7315 (ttpt) cc_final: 0.6481 (ttmt) REVERT: XB 147 GLU cc_start: 0.7455 (mm-30) cc_final: 0.7179 (mm-30) REVERT: XB 163 LYS cc_start: 0.9243 (tttp) cc_final: 0.8859 (tttt) REVERT: XC 30 CYS cc_start: 0.7722 (OUTLIER) cc_final: 0.7507 (p) REVERT: XC 101 LYS cc_start: 0.8728 (mtpt) cc_final: 0.8436 (mttp) REVERT: XD 131 ILE cc_start: 0.9373 (mt) cc_final: 0.8883 (mm) REVERT: XD 144 ASN cc_start: 0.8368 (t0) cc_final: 0.8126 (t0) REVERT: XE 66 LEU cc_start: 0.9260 (mt) cc_final: 0.9044 (mt) REVERT: XE 127 ASP cc_start: 0.8724 (m-30) cc_final: 0.8495 (m-30) REVERT: XE 135 THR cc_start: 0.9211 (t) cc_final: 0.8995 (m) REVERT: XE 136 ASP cc_start: 0.8905 (m-30) cc_final: 0.8634 (m-30) REVERT: XF 134 ARG cc_start: 0.5078 (mtt180) cc_final: 0.4866 (mtt180) REVERT: XF 137 ASP cc_start: 0.8295 (t0) cc_final: 0.8043 (t0) REVERT: XF 157 ASN cc_start: 0.8867 (m-40) cc_final: 0.8368 (m-40) REVERT: XF 160 ASP cc_start: 0.8753 (m-30) cc_final: 0.8372 (m-30) REVERT: XF 161 CYS cc_start: 0.9159 (m) cc_final: 0.8847 (m) REVERT: XF 216 ARG cc_start: 0.6309 (ptm-80) cc_final: 0.6025 (ttt-90) REVERT: XG 117 HIS cc_start: 0.8255 (m90) cc_final: 0.7977 (m-70) REVERT: XG 186 ASN cc_start: 0.7774 (p0) cc_final: 0.7555 (p0) REVERT: XH 28 LYS cc_start: 0.8502 (mtmt) cc_final: 0.8021 (mtmt) REVERT: XH 257 GLU cc_start: 0.6996 (tt0) cc_final: 0.6738 (pt0) REVERT: XI 48 ASP cc_start: 0.7268 (m-30) cc_final: 0.7032 (m-30) REVERT: XI 602 TYR cc_start: 0.8720 (t80) cc_final: 0.8493 (t80) REVERT: XI 709 LEU cc_start: 0.6120 (mt) cc_final: 0.5552 (mt) REVERT: XJ 182 GLU cc_start: 0.7626 (pt0) cc_final: 0.7341 (pt0) REVERT: XJ 186 ASP cc_start: 0.7016 (m-30) cc_final: 0.6788 (t70) REVERT: XJ 214 ASP cc_start: 0.8526 (m-30) cc_final: 0.8136 (m-30) REVERT: XJ 219 ASP cc_start: 0.8173 (t0) cc_final: 0.7951 (t0) REVERT: XJ 250 GLU cc_start: 0.7500 (mm-30) cc_final: 0.7111 (mm-30) REVERT: XJ 255 LYS cc_start: 0.8196 (mmmm) cc_final: 0.7662 (pttp) REVERT: XJ 300 LYS cc_start: 0.8882 (mttt) cc_final: 0.8473 (mtpp) REVERT: XJ 312 VAL cc_start: 0.8110 (t) cc_final: 0.7293 (t) REVERT: XL 157 LEU cc_start: 0.8294 (mt) cc_final: 0.7670 (mt) REVERT: XL 200 MET cc_start: 0.7955 (mtt) cc_final: 0.7559 (mtt) REVERT: XL 246 ASN cc_start: 0.8415 (m-40) cc_final: 0.8179 (m110) REVERT: XL 269 TYR cc_start: 0.8156 (t80) cc_final: 0.7859 (t80) REVERT: XL 313 VAL cc_start: 0.8934 (OUTLIER) cc_final: 0.8557 (m) REVERT: XL 359 LEU cc_start: 0.8527 (tp) cc_final: 0.8202 (mp) REVERT: XL 448 LYS cc_start: 0.8747 (mttt) cc_final: 0.8528 (mmmt) REVERT: XL 456 TYR cc_start: 0.8725 (m-80) cc_final: 0.8134 (m-80) REVERT: XL 458 ASN cc_start: 0.8104 (t0) cc_final: 0.7765 (t0) REVERT: XM 34 GLU cc_start: 0.8366 (mm-30) cc_final: 0.8131 (mm-30) REVERT: XM 50 THR cc_start: 0.8292 (t) cc_final: 0.7411 (t) REVERT: XM 63 LYS cc_start: 0.9083 (ttpt) cc_final: 0.8751 (ttmt) REVERT: XM 66 HIS cc_start: 0.8530 (t-90) cc_final: 0.8301 (t-90) REVERT: XM 69 LEU cc_start: 0.8731 (pp) cc_final: 0.8148 (pp) REVERT: XM 74 LYS cc_start: 0.9141 (mttt) cc_final: 0.8678 (mmtt) REVERT: XM 80 LYS cc_start: 0.8769 (mmmm) cc_final: 0.8423 (ttpt) REVERT: XM 100 MET cc_start: 0.8699 (mtm) cc_final: 0.7567 (mmt) REVERT: XN 294 MET cc_start: 0.8737 (mmm) cc_final: 0.8213 (mmm) REVERT: XN 349 ASP cc_start: 0.8310 (m-30) cc_final: 0.8056 (t0) REVERT: XN 470 LYS cc_start: 0.9078 (ttmt) cc_final: 0.8708 (tttm) REVERT: XN 508 ASP cc_start: 0.7389 (t70) cc_final: 0.7001 (t0) REVERT: XO 102 GLU cc_start: 0.6263 (pt0) cc_final: 0.5735 (tt0) REVERT: XO 217 ASP cc_start: 0.7459 (t0) cc_final: 0.6421 (t0) REVERT: XO 401 LYS cc_start: 0.9235 (mttt) cc_final: 0.9002 (mtmt) REVERT: XP 37 ARG cc_start: 0.7473 (mmp80) cc_final: 0.7172 (mtp-110) REVERT: XP 229 MET cc_start: 0.8678 (mtm) cc_final: 0.8248 (mtm) REVERT: XP 233 MET cc_start: 0.8157 (ttm) cc_final: 0.7696 (ttp) REVERT: XQ 89 ARG cc_start: 0.7416 (mtp180) cc_final: 0.6818 (mtp180) REVERT: XQ 130 GLN cc_start: 0.8603 (tt0) cc_final: 0.8369 (tt0) REVERT: XQ 131 GLN cc_start: 0.8092 (mp10) cc_final: 0.7515 (mp10) REVERT: XQ 302 MET cc_start: 0.8549 (mtt) cc_final: 0.7957 (mtt) REVERT: XR 152 GLU cc_start: 0.8996 (tt0) cc_final: 0.8792 (tm-30) REVERT: XS 25 ARG cc_start: 0.7432 (mmt180) cc_final: 0.7116 (ptt-90) REVERT: XS 30 TYR cc_start: 0.8430 (m-80) cc_final: 0.8137 (m-80) REVERT: XS 93 TRP cc_start: 0.6984 (t-100) cc_final: 0.6377 (t-100) REVERT: XS 151 ARG cc_start: 0.7485 (mtm180) cc_final: 0.7126 (ptp-170) REVERT: XS 174 GLU cc_start: 0.8505 (tt0) cc_final: 0.8219 (tp30) REVERT: XT 41 LYS cc_start: 0.8819 (mttt) cc_final: 0.8523 (mttp) REVERT: XT 66 LYS cc_start: 0.8267 (tttp) cc_final: 0.7846 (ttpp) REVERT: XT 73 LYS cc_start: 0.8148 (mtmm) cc_final: 0.7498 (mtpp) outliers start: 92 outliers final: 21 residues processed: 4393 average time/residue: 1.5117 time to fit residues: 11255.2586 Evaluate side-chains 2823 residues out of total 14776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 2794 time to evaluate : 12.213 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A1 residue 10 PHE Chi-restraints excluded: chain AE residue 215 VAL Chi-restraints excluded: chain AP residue 50 ASP Chi-restraints excluded: chain AT residue 21 PHE Chi-restraints excluded: chain AX residue 190 VAL Chi-restraints excluded: chain At residue 143 THR Chi-restraints excluded: chain BB residue 132 GLU Chi-restraints excluded: chain BD residue 142 VAL Chi-restraints excluded: chain BD residue 182 ARG Chi-restraints excluded: chain BD residue 198 ASP Chi-restraints excluded: chain BD residue 342 PHE Chi-restraints excluded: chain BD residue 518 VAL Chi-restraints excluded: chain BE residue 384 HIS Chi-restraints excluded: chain BU residue 141 GLU Chi-restraints excluded: chain BW residue 97 ILE Chi-restraints excluded: chain BZ residue 67 LEU Chi-restraints excluded: chain Bh residue 7 PHE Chi-restraints excluded: chain XB residue 262 ASP Chi-restraints excluded: chain XC residue 30 CYS Chi-restraints excluded: chain XC residue 272 PHE Chi-restraints excluded: chain XC residue 301 CYS Chi-restraints excluded: chain XJ residue 249 GLN Chi-restraints excluded: chain XL residue 313 VAL Chi-restraints excluded: chain XN residue 598 VAL Chi-restraints excluded: chain XN residue 612 LEU Chi-restraints excluded: chain XO residue 479 LEU Chi-restraints excluded: chain XQ residue 93 LEU Chi-restraints excluded: chain XR residue 2 VAL Chi-restraints excluded: chain XR residue 142 GLN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1782 random chunks: chunk 1504 optimal weight: 3.9990 chunk 1350 optimal weight: 0.8980 chunk 749 optimal weight: 1.9990 chunk 461 optimal weight: 5.9990 chunk 911 optimal weight: 8.9990 chunk 721 optimal weight: 9.9990 chunk 1396 optimal weight: 5.9990 chunk 540 optimal weight: 2.9990 chunk 849 optimal weight: 2.9990 chunk 1039 optimal weight: 2.9990 chunk 1618 optimal weight: 0.0470 overall best weight: 1.7884 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 225 GLN A2 194 GLN A2 207 GLN A8 57 GLN AE 277 GLN AE 398 GLN AF 299 ASN AF 321 GLN AI 40 GLN AI 107 GLN AI 151 GLN ** AK 224 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 140 ASN ** AR 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 229 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AU 101 GLN AV 58 HIS AV 132 ASN AW 19 ASN Ae 142 GLN ** Ag 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ag 91 ASN ** Ao 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 80 GLN Ap 290 GLN BA 453 ASN BA 798 HIS ** BB 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BE 103 ASN ** BF 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BF 164 HIS BH 99 GLN BH 102 ASN ** BH 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BI 315 ASN BI 333 HIS ** BK 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BK 206 HIS BL 50 HIS BL 97 HIS BN 58 HIS ** BN 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 212 ASN BN 219 HIS BN 251 ASN ** BO 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BR 105 ASN BT 132 GLN BT 152 ASN BW 61 ASN BW 184 GLN BX 162 ASN ** BZ 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bb 70 ASN Bb 128 GLN Bc 135 GLN Bf 93 HIS XA 79 GLN XB 281 GLN XB 352 GLN XB 556 ASN XB 581 GLN XB 604 GLN XB 612 ASN ** XD 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** XD 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XE 117 GLN XF 201 GLN XF 233 HIS XG 145 ASN XH 548 GLN ** XI 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** XL 138 ASN XL 208 GLN XM 43 HIS XN 319 HIS XN 324 HIS XN 443 HIS ** XO 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XO 174 HIS XP 171 ASN XP 208 HIS XQ 167 GLN XQ 183 ASN XQ 257 ASN XQ 282 HIS ** XQ 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XR 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XR 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XR 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XS 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** XT 65 GLN XT 92 GLN Total number of N/Q/H flips: 72 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8089 moved from start: 0.2090 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.081 161328 Z= 0.355 Angle : 0.622 9.895 222071 Z= 0.311 Chirality : 0.042 0.313 24638 Planarity : 0.005 0.059 26030 Dihedral : 13.813 172.583 30658 Min Nonbonded Distance : 2.018 Molprobity Statistics. All-atom Clashscore : 9.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.55 % Favored : 96.45 % Rotamer: Outliers : 2.79 % Allowed : 9.96 % Favored : 87.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.65 % 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: 1.29 (0.07), residues: 17133 helix: 2.33 (0.06), residues: 7960 sheet: -0.49 (0.13), residues: 1479 loop : -0.44 (0.07), residues: 7694 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRPXI 279 HIS 0.011 0.001 HISXI 168 PHE 0.025 0.002 PHEA8 176 TYR 0.028 0.002 TYRBE 174 ARG 0.010 0.001 ARGXO 178 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3197 residues out of total 14776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 412 poor density : 2785 time to evaluate : 12.094 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A1 213 ARG cc_start: 0.9036 (mtp-110) cc_final: 0.8786 (mmm160) REVERT: A2 60 MET cc_start: 0.8511 (tmm) cc_final: 0.8309 (tmm) REVERT: A2 66 GLU cc_start: 0.7931 (tp30) cc_final: 0.7431 (tp30) REVERT: A8 119 ARG cc_start: 0.8024 (mtm110) cc_final: 0.7787 (ttm110) REVERT: A8 124 ARG cc_start: 0.7807 (mmm-85) cc_final: 0.7454 (mmm160) REVERT: A8 161 ASN cc_start: 0.8604 (p0) cc_final: 0.8020 (p0) REVERT: A8 177 GLU cc_start: 0.7756 (tt0) cc_final: 0.7365 (pt0) REVERT: AE 152 ASP cc_start: 0.7736 (t0) cc_final: 0.7443 (t70) REVERT: AE 232 LYS cc_start: 0.8231 (mmtp) cc_final: 0.7887 (mmtt) REVERT: AF 24 ARG cc_start: 0.7838 (mtt90) cc_final: 0.7381 (mmm160) REVERT: AF 34 ASP cc_start: 0.7141 (p0) cc_final: 0.6707 (p0) REVERT: AF 182 MET cc_start: 0.7474 (mmm) cc_final: 0.7008 (mmm) REVERT: AF 310 GLU cc_start: 0.7117 (mt-10) cc_final: 0.6657 (mp0) REVERT: AI 73 MET cc_start: 0.8651 (mmm) cc_final: 0.8360 (mmm) REVERT: AI 185 TYR cc_start: 0.8979 (t80) cc_final: 0.8717 (t80) REVERT: AK 160 MET cc_start: 0.8983 (tpp) cc_final: 0.8754 (tpp) REVERT: AN 65 ILE cc_start: 0.9200 (tp) cc_final: 0.8680 (pt) REVERT: AN 89 LYS cc_start: 0.8443 (pttt) cc_final: 0.8216 (pttp) REVERT: AN 144 ARG cc_start: 0.7616 (mmm-85) cc_final: 0.6923 (tpp-160) REVERT: AN 150 ILE cc_start: 0.8673 (mm) cc_final: 0.8448 (mm) REVERT: AP 127 SER cc_start: 0.7747 (t) cc_final: 0.7460 (t) REVERT: AR 36 LYS cc_start: 0.8370 (mtpt) cc_final: 0.8153 (mtpp) REVERT: AR 250 TRP cc_start: 0.8302 (t60) cc_final: 0.7712 (t60) REVERT: AR 262 MET cc_start: 0.6857 (tpp) cc_final: 0.5518 (mtt) REVERT: AT 114 GLU cc_start: 0.7295 (mt-10) cc_final: 0.7082 (mt-10) REVERT: AU 196 ASP cc_start: 0.7790 (m-30) cc_final: 0.7487 (m-30) REVERT: AV 17 ARG cc_start: 0.8283 (OUTLIER) cc_final: 0.7934 (ptt90) REVERT: AW 237 ASP cc_start: 0.7883 (t0) cc_final: 0.7452 (t0) REVERT: AW 240 MET cc_start: 0.8975 (ttp) cc_final: 0.8652 (ttm) REVERT: AW 269 ASP cc_start: 0.7189 (OUTLIER) cc_final: 0.6969 (p0) REVERT: AX 73 THR cc_start: 0.8288 (p) cc_final: 0.8060 (p) REVERT: AX 136 GLU cc_start: 0.7989 (tp30) cc_final: 0.7655 (tp30) REVERT: AY 85 LEU cc_start: 0.8910 (mp) cc_final: 0.8664 (mp) REVERT: Ae 77 ARG cc_start: 0.7481 (mtp85) cc_final: 0.6965 (mmt180) REVERT: Af 112 GLN cc_start: 0.8968 (tt0) cc_final: 0.8499 (tt0) REVERT: Ag 4 ASN cc_start: 0.7817 (t0) cc_final: 0.7360 (t0) REVERT: Al 76 SER cc_start: 0.8692 (m) cc_final: 0.8435 (p) REVERT: Ao 54 GLN cc_start: 0.8501 (mp10) cc_final: 0.7751 (tt0) REVERT: Ap 269 ASP cc_start: 0.8600 (t70) cc_final: 0.8277 (t0) REVERT: Ap 284 ASP cc_start: 0.7049 (p0) cc_final: 0.6829 (p0) REVERT: At 39 GLU cc_start: 0.7706 (mt-10) cc_final: 0.7478 (mp0) REVERT: At 123 LYS cc_start: 0.8429 (mmmm) cc_final: 0.7922 (mmmt) REVERT: Av 34 GLN cc_start: 0.7704 (mm-40) cc_final: 0.7353 (mt0) REVERT: Av 142 GLN cc_start: 0.8131 (pt0) cc_final: 0.7873 (pt0) REVERT: BA 372 ASP cc_start: 0.7707 (m-30) cc_final: 0.7485 (m-30) REVERT: BB 68 TYR cc_start: 0.7904 (m-80) cc_final: 0.7349 (m-10) REVERT: BB 80 ILE cc_start: 0.8571 (tt) cc_final: 0.8258 (mt) REVERT: BB 132 GLU cc_start: 0.8462 (mp0) cc_final: 0.8242 (mt-10) REVERT: BB 143 LYS cc_start: 0.8758 (mptt) cc_final: 0.8482 (tptt) REVERT: BB 254 ASP cc_start: 0.8284 (t0) cc_final: 0.8066 (t0) REVERT: BB 428 LEU cc_start: 0.9413 (tp) cc_final: 0.9090 (mt) REVERT: BB 432 HIS cc_start: 0.8655 (m170) cc_final: 0.8366 (m170) REVERT: BD 149 ARG cc_start: 0.7779 (tpp-160) cc_final: 0.7477 (tpp-160) REVERT: BD 317 ASN cc_start: 0.9006 (m110) cc_final: 0.8591 (m110) REVERT: BD 498 MET cc_start: 0.8847 (ttm) cc_final: 0.8346 (tpp) REVERT: BD 502 ASN cc_start: 0.8224 (p0) cc_final: 0.7441 (p0) REVERT: BE 136 LYS cc_start: 0.8903 (mmmt) cc_final: 0.8687 (mmtt) REVERT: BE 304 LEU cc_start: 0.8953 (mt) cc_final: 0.8676 (tp) REVERT: BE 384 HIS cc_start: 0.8095 (OUTLIER) cc_final: 0.6019 (p90) REVERT: BF 188 LEU cc_start: 0.9151 (tp) cc_final: 0.8813 (tp) REVERT: BF 280 ASP cc_start: 0.8745 (t0) cc_final: 0.8362 (t0) REVERT: BH 142 LYS cc_start: 0.8933 (tttm) cc_final: 0.8559 (tptp) REVERT: BH 239 ASN cc_start: 0.8937 (m-40) cc_final: 0.8734 (m-40) REVERT: BI 121 ASP cc_start: 0.7366 (t0) cc_final: 0.7088 (t0) REVERT: BI 124 THR cc_start: 0.8633 (p) cc_final: 0.8376 (p) REVERT: BI 151 MET cc_start: 0.9016 (ttp) cc_final: 0.8758 (ttm) REVERT: BI 254 ARG cc_start: 0.8139 (mmm-85) cc_final: 0.7207 (mpp-170) REVERT: BJ 192 ARG cc_start: 0.7126 (mtt180) cc_final: 0.6610 (ptt-90) REVERT: BJ 204 ARG cc_start: 0.7223 (mtm180) cc_final: 0.6647 (ttt-90) REVERT: BJ 272 HIS cc_start: 0.7249 (m90) cc_final: 0.6839 (t-170) REVERT: BJ 275 ASP cc_start: 0.7824 (p0) cc_final: 0.7557 (p0) REVERT: BK 208 MET cc_start: 0.8651 (mtm) cc_final: 0.8397 (mtt) REVERT: BK 222 ARG cc_start: 0.8551 (mmt90) cc_final: 0.7849 (tpp80) REVERT: BO 214 GLN cc_start: 0.7879 (mm-40) cc_final: 0.7302 (mm-40) REVERT: BR 78 ASP cc_start: 0.8731 (p0) cc_final: 0.8154 (p0) REVERT: BS 91 GLU cc_start: 0.7994 (OUTLIER) cc_final: 0.7587 (mt-10) REVERT: BT 117 GLU cc_start: 0.7679 (mm-30) cc_final: 0.7099 (mm-30) REVERT: BU 143 LEU cc_start: 0.8993 (mt) cc_final: 0.8613 (tt) REVERT: BU 183 LEU cc_start: 0.8959 (OUTLIER) cc_final: 0.8748 (mt) REVERT: BW 99 GLN cc_start: 0.8358 (tt0) cc_final: 0.8139 (tt0) REVERT: BX 69 ARG cc_start: 0.6021 (ttm170) cc_final: 0.5145 (mtm110) REVERT: BZ 19 ARG cc_start: 0.8916 (mmm-85) cc_final: 0.8453 (mmm-85) REVERT: BZ 24 LYS cc_start: 0.8899 (OUTLIER) cc_final: 0.8506 (pttm) REVERT: BZ 35 LYS cc_start: 0.9514 (ttmm) cc_final: 0.9000 (ttpp) REVERT: BZ 161 ASP cc_start: 0.8855 (p0) cc_final: 0.8594 (p0) REVERT: Ba 30 LEU cc_start: 0.8954 (mm) cc_final: 0.8680 (mt) REVERT: Ba 151 MET cc_start: 0.8429 (mmt) cc_final: 0.8037 (mmt) REVERT: Bc 49 VAL cc_start: 0.9495 (p) cc_final: 0.9211 (m) REVERT: Bf 54 GLU cc_start: 0.7686 (mm-30) cc_final: 0.7155 (mp0) REVERT: Bf 102 TYR cc_start: 0.8693 (m-80) cc_final: 0.8152 (m-80) REVERT: Bg 38 ASN cc_start: 0.8043 (t0) cc_final: 0.7655 (t0) REVERT: Bg 46 TYR cc_start: 0.7904 (m-80) cc_final: 0.7549 (m-80) REVERT: Bg 66 ARG cc_start: 0.7167 (OUTLIER) cc_final: 0.6961 (mtm180) REVERT: Bg 69 ARG cc_start: 0.8037 (mtm180) cc_final: 0.7724 (mtt90) REVERT: Bg 89 ARG cc_start: 0.7025 (mtm180) cc_final: 0.5795 (mmt90) REVERT: Bg 91 ASP cc_start: 0.8605 (t0) cc_final: 0.8328 (t0) REVERT: Bg 92 LYS cc_start: 0.8346 (tttt) cc_final: 0.7620 (mmtm) REVERT: Bh 14 GLU cc_start: 0.7117 (OUTLIER) cc_final: 0.6895 (tt0) REVERT: Bh 50 VAL cc_start: 0.8490 (t) cc_final: 0.8134 (m) REVERT: Bh 72 LYS cc_start: 0.7273 (ttpt) cc_final: 0.6502 (ttmt) REVERT: XB 147 GLU cc_start: 0.7731 (mm-30) cc_final: 0.7480 (mm-30) REVERT: XB 346 GLU cc_start: 0.7744 (mp0) cc_final: 0.7436 (mp0) REVERT: XB 367 THR cc_start: 0.7375 (OUTLIER) cc_final: 0.7044 (t) REVERT: XC 101 LYS cc_start: 0.8725 (mtpt) cc_final: 0.8435 (mttp) REVERT: XD 131 ILE cc_start: 0.9283 (mt) cc_final: 0.9003 (mt) REVERT: XD 144 ASN cc_start: 0.8321 (t0) cc_final: 0.8117 (t0) REVERT: XE 135 THR cc_start: 0.9254 (t) cc_final: 0.9043 (m) REVERT: XF 133 LEU cc_start: 0.8807 (mt) cc_final: 0.8544 (tp) REVERT: XF 134 ARG cc_start: 0.5216 (mtt180) cc_final: 0.4949 (mtt180) REVERT: XF 137 ASP cc_start: 0.8544 (t0) cc_final: 0.8313 (t0) REVERT: XF 157 ASN cc_start: 0.8862 (m-40) cc_final: 0.8370 (m-40) REVERT: XF 160 ASP cc_start: 0.8736 (m-30) cc_final: 0.8345 (m-30) REVERT: XF 161 CYS cc_start: 0.9126 (m) cc_final: 0.8776 (m) REVERT: XF 206 GLU cc_start: 0.3752 (tp30) cc_final: 0.3551 (tp30) REVERT: XF 216 ARG cc_start: 0.6333 (ptm-80) cc_final: 0.5878 (ptm160) REVERT: XF 310 ILE cc_start: 0.8929 (mm) cc_final: 0.8579 (mm) REVERT: XG 105 GLN cc_start: 0.7061 (mp10) cc_final: 0.6668 (mt0) REVERT: XG 117 HIS cc_start: 0.8377 (m90) cc_final: 0.8037 (m-70) REVERT: XH 226 ASP cc_start: 0.7394 (t0) cc_final: 0.7071 (t0) REVERT: XI 86 ARG cc_start: 0.8418 (mtp-110) cc_final: 0.8152 (ttm-80) REVERT: XI 261 PHE cc_start: 0.8204 (m-80) cc_final: 0.7737 (m-80) REVERT: XI 703 ASP cc_start: 0.7990 (t0) cc_final: 0.7648 (t0) REVERT: XI 707 ILE cc_start: 0.9489 (OUTLIER) cc_final: 0.9286 (mp) REVERT: XJ 186 ASP cc_start: 0.7197 (m-30) cc_final: 0.6888 (t70) REVERT: XJ 210 LEU cc_start: 0.9325 (OUTLIER) cc_final: 0.8931 (tt) REVERT: XJ 255 LYS cc_start: 0.8278 (mmmm) cc_final: 0.7717 (pttp) REVERT: XJ 282 MET cc_start: 0.8850 (mtm) cc_final: 0.8640 (mtm) REVERT: XJ 300 LYS cc_start: 0.8833 (mttt) cc_final: 0.8472 (mtpp) REVERT: XL 72 ILE cc_start: 0.8385 (OUTLIER) cc_final: 0.7924 (tt) REVERT: XL 246 ASN cc_start: 0.8735 (m-40) cc_final: 0.8459 (m110) REVERT: XL 313 VAL cc_start: 0.8870 (OUTLIER) cc_final: 0.8497 (m) REVERT: XL 456 TYR cc_start: 0.8786 (m-80) cc_final: 0.8286 (m-80) REVERT: XM 53 GLN cc_start: 0.9179 (mt0) cc_final: 0.8845 (mp10) REVERT: XM 63 LYS cc_start: 0.9076 (ttpt) cc_final: 0.8713 (ttmt) REVERT: XM 66 HIS cc_start: 0.8528 (t-90) cc_final: 0.8290 (t-90) REVERT: XM 67 GLN cc_start: 0.8300 (mm-40) cc_final: 0.7792 (mm-40) REVERT: XM 69 LEU cc_start: 0.8920 (pp) cc_final: 0.8636 (pp) REVERT: XM 74 LYS cc_start: 0.9185 (mttt) cc_final: 0.8816 (mmtt) REVERT: XM 80 LYS cc_start: 0.8849 (mmmm) cc_final: 0.8514 (ttpt) REVERT: XM 100 MET cc_start: 0.8846 (mtm) cc_final: 0.7706 (mmt) REVERT: XM 101 TYR cc_start: 0.9119 (t80) cc_final: 0.8825 (t80) REVERT: XN 294 MET cc_start: 0.8875 (mmm) cc_final: 0.8236 (mmm) REVERT: XN 349 ASP cc_start: 0.8394 (m-30) cc_final: 0.8127 (t0) REVERT: XN 470 LYS cc_start: 0.9114 (ttmt) cc_final: 0.8704 (tttm) REVERT: XN 508 ASP cc_start: 0.7455 (t70) cc_final: 0.7053 (t0) REVERT: XO 102 GLU cc_start: 0.6329 (pt0) cc_final: 0.5816 (tt0) REVERT: XO 153 MET cc_start: 0.7972 (mtt) cc_final: 0.7059 (mtt) REVERT: XO 401 LYS cc_start: 0.9254 (mttt) cc_final: 0.9014 (mtmt) REVERT: XP 229 MET cc_start: 0.8614 (mtm) cc_final: 0.8334 (mtm) REVERT: XP 233 MET cc_start: 0.8540 (ttm) cc_final: 0.8160 (ttp) REVERT: XP 331 ASP cc_start: 0.8449 (t0) cc_final: 0.8233 (t0) REVERT: XQ 131 GLN cc_start: 0.8259 (mp10) cc_final: 0.7769 (mp10) REVERT: XQ 325 LYS cc_start: 0.8659 (mttm) cc_final: 0.8430 (mmtp) REVERT: XQ 326 PHE cc_start: 0.7637 (m-80) cc_final: 0.7094 (t80) REVERT: XS 25 ARG cc_start: 0.7504 (mmt180) cc_final: 0.6948 (ptt-90) REVERT: XS 30 TYR cc_start: 0.8416 (m-80) cc_final: 0.8046 (m-80) REVERT: XS 79 ARG cc_start: 0.8345 (OUTLIER) cc_final: 0.8144 (ptp-110) REVERT: XS 93 TRP cc_start: 0.6945 (t-100) cc_final: 0.6339 (t-100) REVERT: XS 151 ARG cc_start: 0.7310 (mtm180) cc_final: 0.6925 (mtt-85) REVERT: XT 17 MET cc_start: 0.8408 (ttm) cc_final: 0.8026 (ttm) REVERT: XT 19 LEU cc_start: 0.8788 (mp) cc_final: 0.8580 (mp) REVERT: XT 73 LYS cc_start: 0.8395 (mtmm) cc_final: 0.7547 (mtpp) outliers start: 412 outliers final: 256 residues processed: 3030 average time/residue: 1.3400 time to fit residues: 6981.1542 Evaluate side-chains 2753 residues out of total 14776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 270 poor density : 2483 time to evaluate : 11.023 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A1 residue 10 PHE Chi-restraints excluded: chain A1 residue 156 ILE Chi-restraints excluded: chain A1 residue 214 ASP Chi-restraints excluded: chain A2 residue 69 LEU Chi-restraints excluded: chain A2 residue 186 GLU Chi-restraints excluded: chain A3 residue 78 SER Chi-restraints excluded: chain A3 residue 116 VAL Chi-restraints excluded: chain A3 residue 124 ASP Chi-restraints excluded: chain A3 residue 136 ILE Chi-restraints excluded: chain A5 residue 39 VAL Chi-restraints excluded: chain A8 residue 76 GLU Chi-restraints excluded: chain A8 residue 77 MET Chi-restraints excluded: chain AE residue 91 THR Chi-restraints excluded: chain AE residue 215 VAL Chi-restraints excluded: chain AF residue 169 ILE Chi-restraints excluded: chain AF residue 187 VAL Chi-restraints excluded: chain AF residue 192 ASN Chi-restraints excluded: chain AF residue 196 THR Chi-restraints excluded: chain AF residue 280 THR Chi-restraints excluded: chain AI residue 39 SER Chi-restraints excluded: chain AI residue 93 THR Chi-restraints excluded: chain AI residue 212 ASP Chi-restraints excluded: chain AK residue 64 THR Chi-restraints excluded: chain AK residue 101 ILE Chi-restraints excluded: chain AK residue 150 THR Chi-restraints excluded: chain AN residue 15 VAL Chi-restraints excluded: chain AN residue 119 THR Chi-restraints excluded: chain AN residue 143 VAL Chi-restraints excluded: chain AN residue 177 THR Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 234 LEU Chi-restraints excluded: chain AR residue 131 GLU Chi-restraints excluded: chain AR residue 192 ILE Chi-restraints excluded: chain AR residue 195 THR Chi-restraints excluded: chain AT residue 4 THR Chi-restraints excluded: chain AT residue 21 PHE Chi-restraints excluded: chain AT residue 22 SER Chi-restraints excluded: chain AT residue 98 THR Chi-restraints excluded: chain AU residue 34 VAL Chi-restraints excluded: chain AU residue 75 THR Chi-restraints excluded: chain AU residue 94 ARG Chi-restraints excluded: chain AU residue 135 THR Chi-restraints excluded: chain AU residue 189 ASN Chi-restraints excluded: chain AV residue 17 ARG Chi-restraints excluded: chain AV residue 44 ASP Chi-restraints excluded: chain AV residue 59 ILE Chi-restraints excluded: chain AV residue 157 VAL Chi-restraints excluded: chain AW residue 148 ASP Chi-restraints excluded: chain AW residue 269 ASP Chi-restraints excluded: chain AX residue 168 SER Chi-restraints excluded: chain AX residue 190 VAL Chi-restraints excluded: chain AX residue 210 ASP Chi-restraints excluded: chain AY residue 152 VAL Chi-restraints excluded: chain AY residue 306 ASP Chi-restraints excluded: chain Ae residue 49 SER Chi-restraints excluded: chain Ae residue 83 SER Chi-restraints excluded: chain Ae residue 104 VAL Chi-restraints excluded: chain Ae residue 138 SER Chi-restraints excluded: chain Ae residue 139 VAL Chi-restraints excluded: chain Af residue 133 SER Chi-restraints excluded: chain Af residue 150 SER Chi-restraints excluded: chain Ag residue 31 THR Chi-restraints excluded: chain Ag residue 137 SER Chi-restraints excluded: chain Al residue 68 SER Chi-restraints excluded: chain Ao residue 24 SER Chi-restraints excluded: chain Ao residue 42 THR Chi-restraints excluded: chain Ao residue 48 SER Chi-restraints excluded: chain Ao residue 50 LEU Chi-restraints excluded: chain Ao residue 85 ASP Chi-restraints excluded: chain Ao residue 129 LEU Chi-restraints excluded: chain Ap residue 60 THR Chi-restraints excluded: chain Ap residue 102 THR Chi-restraints excluded: chain Ap residue 156 ILE Chi-restraints excluded: chain Ap residue 176 LEU Chi-restraints excluded: chain At residue 28 LYS Chi-restraints excluded: chain At residue 43 ILE Chi-restraints excluded: chain At residue 81 SER Chi-restraints excluded: chain At residue 94 THR Chi-restraints excluded: chain At residue 110 VAL Chi-restraints excluded: chain At residue 142 ASP Chi-restraints excluded: chain At residue 143 THR Chi-restraints excluded: chain Av residue 27 THR Chi-restraints excluded: chain Av residue 71 VAL Chi-restraints excluded: chain Av residue 88 VAL Chi-restraints excluded: chain Av residue 211 VAL Chi-restraints excluded: chain BA residue 151 ASP Chi-restraints excluded: chain BA residue 236 SER Chi-restraints excluded: chain BA residue 305 VAL Chi-restraints excluded: chain BA residue 467 LEU Chi-restraints excluded: chain BA residue 603 LEU Chi-restraints excluded: chain BA residue 673 ASP Chi-restraints excluded: chain BA residue 710 LYS Chi-restraints excluded: chain BA residue 749 THR Chi-restraints excluded: chain BB residue 151 LEU Chi-restraints excluded: chain BB residue 193 ASN Chi-restraints excluded: chain BB residue 229 VAL Chi-restraints excluded: chain BB residue 413 LEU Chi-restraints excluded: chain BB residue 414 THR Chi-restraints excluded: chain BD residue 142 VAL Chi-restraints excluded: chain BD residue 198 ASP Chi-restraints excluded: chain BD residue 320 ILE Chi-restraints excluded: chain BD residue 329 CYS Chi-restraints excluded: chain BD residue 342 PHE Chi-restraints excluded: chain BD residue 430 THR Chi-restraints excluded: chain BD residue 437 THR Chi-restraints excluded: chain BD residue 446 LEU Chi-restraints excluded: chain BD residue 518 VAL Chi-restraints excluded: chain BE residue 89 CYS Chi-restraints excluded: chain BE residue 241 LEU Chi-restraints excluded: chain BE residue 266 LEU Chi-restraints excluded: chain BE residue 309 VAL Chi-restraints excluded: chain BE residue 374 VAL Chi-restraints excluded: chain BE residue 378 LEU Chi-restraints excluded: chain BE residue 384 HIS Chi-restraints excluded: chain BE residue 410 PHE Chi-restraints excluded: chain BE residue 443 SER Chi-restraints excluded: chain BF residue 225 MET Chi-restraints excluded: chain BF residue 316 MET Chi-restraints excluded: chain BF residue 371 GLU Chi-restraints excluded: chain BF residue 410 ASP Chi-restraints excluded: chain BH residue 264 SER Chi-restraints excluded: chain BH residue 280 ILE Chi-restraints excluded: chain BI residue 34 SER Chi-restraints excluded: chain BI residue 37 THR Chi-restraints excluded: chain BI residue 98 ASP Chi-restraints excluded: chain BI residue 108 GLU Chi-restraints excluded: chain BI residue 197 ASP Chi-restraints excluded: chain BI residue 286 SER Chi-restraints excluded: chain BI residue 337 VAL Chi-restraints excluded: chain BJ residue 223 THR Chi-restraints excluded: chain BJ residue 256 LEU Chi-restraints excluded: chain BK residue 289 SER Chi-restraints excluded: chain BK residue 313 THR Chi-restraints excluded: chain BL residue 100 ASP Chi-restraints excluded: chain BL residue 129 GLN Chi-restraints excluded: chain BL residue 297 GLU Chi-restraints excluded: chain BO residue 61 THR Chi-restraints excluded: chain BO residue 81 CYS Chi-restraints excluded: chain BO residue 168 ASP Chi-restraints excluded: chain BO residue 231 ASP Chi-restraints excluded: chain BO residue 246 THR Chi-restraints excluded: chain BQ residue 40 ASP Chi-restraints excluded: chain BQ residue 63 SER Chi-restraints excluded: chain BR residue 58 THR Chi-restraints excluded: chain BR residue 74 THR Chi-restraints excluded: chain BR residue 81 ILE Chi-restraints excluded: chain BR residue 105 ASN Chi-restraints excluded: chain BS residue 82 ASP Chi-restraints excluded: chain BS residue 91 GLU Chi-restraints excluded: chain BS residue 106 ILE Chi-restraints excluded: chain BT residue 37 SER Chi-restraints excluded: chain BT residue 170 ASP Chi-restraints excluded: chain BU residue 142 GLU Chi-restraints excluded: chain BU residue 146 LEU Chi-restraints excluded: chain BU residue 183 LEU Chi-restraints excluded: chain BW residue 12 SER Chi-restraints excluded: chain BW residue 76 GLU Chi-restraints excluded: chain BW residue 156 VAL Chi-restraints excluded: chain BX residue 149 VAL Chi-restraints excluded: chain BZ residue 24 LYS Chi-restraints excluded: chain BZ residue 67 LEU Chi-restraints excluded: chain BZ residue 138 LEU Chi-restraints excluded: chain BZ residue 160 LEU Chi-restraints excluded: chain Bc residue 58 VAL Chi-restraints excluded: chain Bc residue 83 THR Chi-restraints excluded: chain Bc residue 111 VAL Chi-restraints excluded: chain Bc residue 140 VAL Chi-restraints excluded: chain Bf residue 41 SER Chi-restraints excluded: chain Bf residue 46 VAL Chi-restraints excluded: chain Bf residue 56 LYS Chi-restraints excluded: chain Bf residue 60 PHE Chi-restraints excluded: chain Bg residue 66 ARG Chi-restraints excluded: chain Bg residue 90 LEU Chi-restraints excluded: chain Bh residue 14 GLU Chi-restraints excluded: chain Bh residue 20 SER Chi-restraints excluded: chain Bh residue 73 THR Chi-restraints excluded: chain XA residue 20 SER Chi-restraints excluded: chain XB residue 95 THR Chi-restraints excluded: chain XB residue 117 LEU Chi-restraints excluded: chain XB residue 139 THR Chi-restraints excluded: chain XB residue 151 LEU Chi-restraints excluded: chain XB residue 262 ASP Chi-restraints excluded: chain XB residue 308 GLU Chi-restraints excluded: chain XB residue 367 THR Chi-restraints excluded: chain XC residue 41 SER Chi-restraints excluded: chain XC residue 78 ASP Chi-restraints excluded: chain XC residue 192 CYS Chi-restraints excluded: chain XC residue 213 ILE Chi-restraints excluded: chain XC residue 272 PHE Chi-restraints excluded: chain XC residue 301 CYS Chi-restraints excluded: chain XC residue 359 GLU Chi-restraints excluded: chain XC residue 404 VAL Chi-restraints excluded: chain XC residue 450 VAL Chi-restraints excluded: chain XC residue 520 ILE Chi-restraints excluded: chain XC residue 583 VAL Chi-restraints excluded: chain XD residue 108 VAL Chi-restraints excluded: chain XE residue 99 ASN Chi-restraints excluded: chain XE residue 134 ILE Chi-restraints excluded: chain XF residue 120 GLN Chi-restraints excluded: chain XF residue 227 SER Chi-restraints excluded: chain XG residue 103 SER Chi-restraints excluded: chain XG residue 150 THR Chi-restraints excluded: chain XH residue 204 TRP Chi-restraints excluded: chain XH residue 227 THR Chi-restraints excluded: chain XH residue 327 LEU Chi-restraints excluded: chain XH residue 479 ASP Chi-restraints excluded: chain XH residue 497 ASP Chi-restraints excluded: chain XH residue 533 ILE Chi-restraints excluded: chain XH residue 542 LEU Chi-restraints excluded: chain XH residue 597 LEU Chi-restraints excluded: chain XH residue 599 LEU Chi-restraints excluded: chain XH residue 607 VAL Chi-restraints excluded: chain XI residue 172 SER Chi-restraints excluded: chain XI residue 243 LEU Chi-restraints excluded: chain XI residue 258 LEU Chi-restraints excluded: chain XI residue 629 CYS Chi-restraints excluded: chain XI residue 707 ILE Chi-restraints excluded: chain XJ residue 210 LEU Chi-restraints excluded: chain XJ residue 221 SER Chi-restraints excluded: chain XJ residue 249 GLN Chi-restraints excluded: chain XJ residue 265 VAL Chi-restraints excluded: chain XJ residue 298 VAL Chi-restraints excluded: chain XJ residue 299 THR Chi-restraints excluded: chain XL residue 48 LEU Chi-restraints excluded: chain XL residue 72 ILE Chi-restraints excluded: chain XL residue 75 ASP Chi-restraints excluded: chain XL residue 146 ILE Chi-restraints excluded: chain XL residue 182 THR Chi-restraints excluded: chain XL residue 248 ILE Chi-restraints excluded: chain XL residue 313 VAL Chi-restraints excluded: chain XL residue 350 CYS Chi-restraints excluded: chain XL residue 416 VAL Chi-restraints excluded: chain XL residue 480 LEU Chi-restraints excluded: chain XL residue 523 VAL Chi-restraints excluded: chain XM residue 112 LEU Chi-restraints excluded: chain XN residue 69 VAL Chi-restraints excluded: chain XN residue 263 SER Chi-restraints excluded: chain XN residue 267 CYS Chi-restraints excluded: chain XN residue 288 ASN Chi-restraints excluded: chain XN residue 290 ILE Chi-restraints excluded: chain XN residue 309 LEU Chi-restraints excluded: chain XN residue 325 ASP Chi-restraints excluded: chain XN residue 368 ILE Chi-restraints excluded: chain XN residue 407 VAL Chi-restraints excluded: chain XN residue 419 ILE Chi-restraints excluded: chain XN residue 598 VAL Chi-restraints excluded: chain XN residue 612 LEU Chi-restraints excluded: chain XN residue 624 VAL Chi-restraints excluded: chain XN residue 655 LEU Chi-restraints excluded: chain XO residue 128 SER Chi-restraints excluded: chain XO residue 134 LEU Chi-restraints excluded: chain XO residue 379 ASP Chi-restraints excluded: chain XO residue 454 LEU Chi-restraints excluded: chain XP residue 49 LEU Chi-restraints excluded: chain XP residue 196 TRP Chi-restraints excluded: chain XP residue 201 VAL Chi-restraints excluded: chain XQ residue 58 GLU Chi-restraints excluded: chain XQ residue 93 LEU Chi-restraints excluded: chain XQ residue 163 ILE Chi-restraints excluded: chain XQ residue 195 LEU Chi-restraints excluded: chain XQ residue 201 PHE Chi-restraints excluded: chain XQ residue 313 THR Chi-restraints excluded: chain XR residue 18 ILE Chi-restraints excluded: chain XR residue 30 LEU Chi-restraints excluded: chain XR residue 33 THR Chi-restraints excluded: chain XR residue 115 SER Chi-restraints excluded: chain XR residue 142 GLN Chi-restraints excluded: chain XS residue 39 LEU Chi-restraints excluded: chain XS residue 79 ARG Chi-restraints excluded: chain XS residue 183 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1782 random chunks: chunk 899 optimal weight: 2.9990 chunk 502 optimal weight: 2.9990 chunk 1346 optimal weight: 5.9990 chunk 1101 optimal weight: 0.9990 chunk 446 optimal weight: 0.5980 chunk 1621 optimal weight: 4.9990 chunk 1751 optimal weight: 6.9990 chunk 1443 optimal weight: 4.9990 chunk 1607 optimal weight: 0.8980 chunk 552 optimal weight: 0.4980 chunk 1300 optimal weight: 0.9990 overall best weight: 0.7984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1 210 GLN ** A1 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 194 GLN A3 179 HIS A8 57 GLN ** A8 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 156 GLN AI 107 GLN ** AK 224 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 140 ASN ** AR 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 229 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AU 96 GLN AU 101 GLN AV 177 ASN Ae 142 GLN ** Ag 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 290 GLN Av 32 ASN BA 810 HIS ** BD 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 184 GLN BD 212 GLN BD 317 ASN ** BE 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BF 365 HIS BH 102 ASN BH 136 GLN BH 212 GLN BI 87 GLN BI 315 ASN BI 333 HIS BJ 216 HIS BJ 266 GLN ** BK 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BK 375 ASN BL 50 HIS ** BL 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 177 GLN BN 251 ASN BO 101 GLN ** BO 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BS 69 ASN BT 132 GLN ** BW 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 36 ASN BZ 66 GLN ** BZ 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ba 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bb 38 HIS Bc 135 GLN ** Bh 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bh 29 ASN XB 612 ASN ** XD 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** XD 126 HIS ** XF 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** XF 233 HIS XF 267 GLN XI 38 GLN ** XI 251 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** XI 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** XI 462 GLN XJ 309 ASN XM 43 HIS XM 110 ASN ** XO 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XQ 183 ASN ** XQ 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XR 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XR 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XS 186 ASN ** XS 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 49 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8061 moved from start: 0.2360 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 161328 Z= 0.203 Angle : 0.532 9.452 222071 Z= 0.268 Chirality : 0.039 0.252 24638 Planarity : 0.004 0.050 26030 Dihedral : 13.761 172.533 30638 Min Nonbonded Distance : 2.065 Molprobity Statistics. All-atom Clashscore : 9.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.95 % Favored : 97.05 % Rotamer: Outliers : 2.81 % Allowed : 12.08 % Favored : 85.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.65 % 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: 1.27 (0.07), residues: 17133 helix: 2.28 (0.06), residues: 7956 sheet: -0.43 (0.13), residues: 1471 loop : -0.41 (0.07), residues: 7706 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.001 TRPXI 279 HIS 0.010 0.001 HISXI 251 PHE 0.024 0.001 PHEXH 250 TYR 0.021 0.001 TYRXC 164 ARG 0.019 0.000 ARGXI 714 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3090 residues out of total 14776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 415 poor density : 2675 time to evaluate : 12.117 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A1 96 TYR cc_start: 0.7619 (p90) cc_final: 0.7026 (p90) REVERT: A1 127 MET cc_start: 0.8815 (mmm) cc_final: 0.8511 (mtp) REVERT: A2 60 MET cc_start: 0.8525 (tmm) cc_final: 0.8291 (tmm) REVERT: A2 66 GLU cc_start: 0.7899 (tp30) cc_final: 0.7435 (tp30) REVERT: A2 108 ARG cc_start: 0.8142 (tpt170) cc_final: 0.7857 (tpp-160) REVERT: A2 401 THR cc_start: 0.8266 (p) cc_final: 0.8031 (p) REVERT: A3 80 GLU cc_start: 0.8705 (mp0) cc_final: 0.8406 (mp0) REVERT: A8 42 MET cc_start: 0.6486 (mtt) cc_final: 0.6266 (mtt) REVERT: A8 92 MET cc_start: 0.7666 (OUTLIER) cc_final: 0.7163 (tpp) REVERT: A8 124 ARG cc_start: 0.7780 (mmm-85) cc_final: 0.7434 (mmm160) REVERT: A8 161 ASN cc_start: 0.8584 (p0) cc_final: 0.8031 (p0) REVERT: AE 232 LYS cc_start: 0.8252 (mmtp) cc_final: 0.7843 (mmtt) REVERT: AF 24 ARG cc_start: 0.7749 (mtt90) cc_final: 0.7252 (mmm160) REVERT: AF 34 ASP cc_start: 0.7086 (p0) cc_final: 0.6629 (p0) REVERT: AF 177 TRP cc_start: 0.7812 (p90) cc_final: 0.7510 (p90) REVERT: AF 342 ASP cc_start: 0.8386 (m-30) cc_final: 0.7952 (m-30) REVERT: AF 368 LEU cc_start: 0.9101 (OUTLIER) cc_final: 0.8899 (mt) REVERT: AI 73 MET cc_start: 0.8645 (mmm) cc_final: 0.8385 (mmm) REVERT: AI 185 TYR cc_start: 0.8986 (t80) cc_final: 0.8716 (t80) REVERT: AN 65 ILE cc_start: 0.9138 (tp) cc_final: 0.8743 (pt) REVERT: AN 89 LYS cc_start: 0.8352 (pttt) cc_final: 0.8060 (pttp) REVERT: AN 144 ARG cc_start: 0.7596 (mmm-85) cc_final: 0.6943 (tpp-160) REVERT: AP 127 SER cc_start: 0.7782 (t) cc_final: 0.7464 (t) REVERT: AR 113 GLN cc_start: 0.8765 (tp40) cc_final: 0.8531 (tp-100) REVERT: AR 139 MET cc_start: 0.8400 (mtp) cc_final: 0.8112 (ttm) REVERT: AR 250 TRP cc_start: 0.8240 (t60) cc_final: 0.7648 (t60) REVERT: AR 262 MET cc_start: 0.7014 (tpp) cc_final: 0.5579 (mtt) REVERT: AU 95 SER cc_start: 0.9074 (t) cc_final: 0.8580 (p) REVERT: AU 196 ASP cc_start: 0.7813 (m-30) cc_final: 0.7504 (m-30) REVERT: AV 17 ARG cc_start: 0.8347 (OUTLIER) cc_final: 0.7975 (ptt90) REVERT: AW 194 GLU cc_start: 0.7729 (mp0) cc_final: 0.7269 (pm20) REVERT: AW 237 ASP cc_start: 0.7790 (t0) cc_final: 0.7338 (t0) REVERT: AW 240 MET cc_start: 0.8934 (ttp) cc_final: 0.8609 (ttm) REVERT: AW 269 ASP cc_start: 0.7202 (OUTLIER) cc_final: 0.6944 (p0) REVERT: Ae 77 ARG cc_start: 0.7479 (mtp85) cc_final: 0.7008 (mmt180) REVERT: Af 109 ARG cc_start: 0.7948 (OUTLIER) cc_final: 0.7571 (tpt170) REVERT: Af 112 GLN cc_start: 0.8819 (tt0) cc_final: 0.8495 (tt0) REVERT: Ag 157 ASP cc_start: 0.8210 (t70) cc_final: 0.7834 (t0) REVERT: Al 76 SER cc_start: 0.8630 (m) cc_final: 0.8426 (p) REVERT: Al 81 GLU cc_start: 0.7682 (mm-30) cc_final: 0.7210 (tp30) REVERT: Ao 54 GLN cc_start: 0.8491 (mp10) cc_final: 0.7753 (tt0) REVERT: Ap 174 LEU cc_start: 0.8853 (OUTLIER) cc_final: 0.8639 (tt) REVERT: Ap 269 ASP cc_start: 0.8632 (t70) cc_final: 0.8298 (t0) REVERT: At 123 LYS cc_start: 0.8319 (mmmm) cc_final: 0.7927 (mmmt) REVERT: BA 372 ASP cc_start: 0.7468 (m-30) cc_final: 0.7208 (m-30) REVERT: BB 80 ILE cc_start: 0.8592 (tt) cc_final: 0.8275 (mt) REVERT: BB 143 LYS cc_start: 0.8826 (mptt) cc_final: 0.8573 (tptt) REVERT: BB 172 MET cc_start: 0.8010 (mtp) cc_final: 0.7799 (mtm) REVERT: BB 177 MET cc_start: 0.8303 (mtt) cc_final: 0.8089 (mmt) REVERT: BB 254 ASP cc_start: 0.8209 (t0) cc_final: 0.7941 (t0) REVERT: BB 354 MET cc_start: 0.8604 (mtp) cc_final: 0.7959 (ttm) REVERT: BB 428 LEU cc_start: 0.9351 (tp) cc_final: 0.9069 (mm) REVERT: BB 432 HIS cc_start: 0.8583 (m170) cc_final: 0.8272 (m170) REVERT: BD 176 SER cc_start: 0.8722 (m) cc_final: 0.8482 (p) REVERT: BD 317 ASN cc_start: 0.9031 (m-40) cc_final: 0.8627 (m-40) REVERT: BD 498 MET cc_start: 0.8815 (ttm) cc_final: 0.8275 (tpp) REVERT: BD 502 ASN cc_start: 0.8174 (p0) cc_final: 0.7387 (p0) REVERT: BE 384 HIS cc_start: 0.8285 (OUTLIER) cc_final: 0.6014 (p90) REVERT: BF 188 LEU cc_start: 0.9110 (tp) cc_final: 0.8786 (tp) REVERT: BF 280 ASP cc_start: 0.8719 (t0) cc_final: 0.8307 (t0) REVERT: BH 142 LYS cc_start: 0.8928 (tttm) cc_final: 0.8563 (tptp) REVERT: BH 239 ASN cc_start: 0.8937 (m-40) cc_final: 0.8664 (m-40) REVERT: BI 124 THR cc_start: 0.8652 (p) cc_final: 0.8146 (p) REVERT: BI 185 MET cc_start: 0.8594 (mmm) cc_final: 0.8385 (mmm) REVERT: BI 254 ARG cc_start: 0.8131 (mmm-85) cc_final: 0.7222 (mpp-170) REVERT: BJ 192 ARG cc_start: 0.7065 (mtt180) cc_final: 0.6734 (ptt-90) REVERT: BJ 234 THR cc_start: 0.9229 (m) cc_final: 0.8987 (p) REVERT: BJ 272 HIS cc_start: 0.7381 (m90) cc_final: 0.6794 (t70) REVERT: BJ 298 LEU cc_start: 0.9207 (OUTLIER) cc_final: 0.8987 (mm) REVERT: BJ 304 TYR cc_start: 0.9398 (t80) cc_final: 0.9122 (t80) REVERT: BJ 312 GLN cc_start: 0.7993 (tm-30) cc_final: 0.7691 (tm-30) REVERT: BK 106 TYR cc_start: 0.7918 (t80) cc_final: 0.7671 (t80) REVERT: BK 208 MET cc_start: 0.8609 (mtm) cc_final: 0.8285 (mtp) REVERT: BK 222 ARG cc_start: 0.8644 (mmt90) cc_final: 0.7910 (tpp80) REVERT: BK 224 MET cc_start: 0.8684 (ptm) cc_final: 0.8366 (ptp) REVERT: BL 97 HIS cc_start: 0.7242 (t-90) cc_final: 0.7036 (t-90) REVERT: BN 69 LYS cc_start: 0.8377 (mmmt) cc_final: 0.8033 (mmmt) REVERT: BN 71 LYS cc_start: 0.8963 (tptm) cc_final: 0.8761 (ttmm) REVERT: BN 177 GLN cc_start: 0.9039 (OUTLIER) cc_final: 0.8810 (mt0) REVERT: BR 78 ASP cc_start: 0.8662 (p0) cc_final: 0.8070 (p0) REVERT: BS 128 MET cc_start: 0.7841 (tmm) cc_final: 0.7440 (tmm) REVERT: BT 119 ARG cc_start: 0.8142 (mtt-85) cc_final: 0.7872 (mtt-85) REVERT: BU 143 LEU cc_start: 0.8983 (mt) cc_final: 0.8638 (tt) REVERT: BU 152 TYR cc_start: 0.9276 (t80) cc_final: 0.8889 (t80) REVERT: BW 99 GLN cc_start: 0.8324 (tt0) cc_final: 0.8109 (tt0) REVERT: BX 69 ARG cc_start: 0.5852 (ttm170) cc_final: 0.4817 (mtp85) REVERT: BZ 19 ARG cc_start: 0.8970 (mmm-85) cc_final: 0.8508 (mmm-85) REVERT: BZ 35 LYS cc_start: 0.9494 (ttmm) cc_final: 0.8988 (ttpp) REVERT: BZ 161 ASP cc_start: 0.8840 (p0) cc_final: 0.8585 (p0) REVERT: Ba 30 LEU cc_start: 0.8875 (mm) cc_final: 0.8627 (mt) REVERT: Ba 49 ARG cc_start: 0.8709 (mtp-110) cc_final: 0.8442 (mtp-110) REVERT: Ba 58 MET cc_start: 0.8299 (mmm) cc_final: 0.8065 (mmm) REVERT: Bc 49 VAL cc_start: 0.9503 (p) cc_final: 0.9246 (m) REVERT: Bf 44 ARG cc_start: 0.7558 (mtm180) cc_final: 0.7324 (ttp80) REVERT: Bf 54 GLU cc_start: 0.7581 (mm-30) cc_final: 0.7065 (mp0) REVERT: Bg 38 ASN cc_start: 0.8075 (t0) cc_final: 0.7704 (t0) REVERT: Bg 69 ARG cc_start: 0.7957 (mtm180) cc_final: 0.7640 (mtt90) REVERT: Bg 89 ARG cc_start: 0.6992 (mtm180) cc_final: 0.5774 (mmt90) REVERT: Bg 91 ASP cc_start: 0.8625 (t0) cc_final: 0.8287 (t0) REVERT: Bg 92 LYS cc_start: 0.8345 (tttt) cc_final: 0.7596 (mmtm) REVERT: Bh 14 GLU cc_start: 0.6945 (OUTLIER) cc_final: 0.6718 (tt0) REVERT: Bh 49 MET cc_start: 0.8074 (ptm) cc_final: 0.7770 (ptt) REVERT: Bh 50 VAL cc_start: 0.8514 (t) cc_final: 0.8268 (m) REVERT: Bh 72 LYS cc_start: 0.7177 (ttpt) cc_final: 0.6423 (ttmt) REVERT: XB 147 GLU cc_start: 0.7760 (mm-30) cc_final: 0.7533 (mm-30) REVERT: XB 346 GLU cc_start: 0.7759 (mp0) cc_final: 0.7430 (mp0) REVERT: XB 375 TYR cc_start: 0.7493 (OUTLIER) cc_final: 0.7092 (t80) REVERT: XC 101 LYS cc_start: 0.8729 (mtpt) cc_final: 0.8388 (mttp) REVERT: XD 119 PHE cc_start: 0.8481 (m-80) cc_final: 0.8187 (m-10) REVERT: XD 144 ASN cc_start: 0.8367 (t0) cc_final: 0.8125 (t0) REVERT: XE 135 THR cc_start: 0.9276 (t) cc_final: 0.9059 (m) REVERT: XF 133 LEU cc_start: 0.8834 (mt) cc_final: 0.8579 (tp) REVERT: XF 134 ARG cc_start: 0.5198 (mtt180) cc_final: 0.4992 (mtt180) REVERT: XF 137 ASP cc_start: 0.8618 (t0) cc_final: 0.8359 (t0) REVERT: XF 157 ASN cc_start: 0.8891 (m-40) cc_final: 0.8407 (m-40) REVERT: XF 160 ASP cc_start: 0.8730 (m-30) cc_final: 0.8365 (m-30) REVERT: XF 161 CYS cc_start: 0.9117 (m) cc_final: 0.8788 (m) REVERT: XF 206 GLU cc_start: 0.3691 (tp30) cc_final: 0.3352 (tt0) REVERT: XF 310 ILE cc_start: 0.8931 (mm) cc_final: 0.8603 (mm) REVERT: XG 105 GLN cc_start: 0.7067 (mp10) cc_final: 0.6628 (mt0) REVERT: XG 117 HIS cc_start: 0.8388 (m90) cc_final: 0.8037 (m-70) REVERT: XH 226 ASP cc_start: 0.7281 (t0) cc_final: 0.7064 (t70) REVERT: XI 86 ARG cc_start: 0.8370 (mtp-110) cc_final: 0.8119 (ttm-80) REVERT: XI 261 PHE cc_start: 0.8176 (m-80) cc_final: 0.7719 (m-80) REVERT: XI 721 GLN cc_start: 0.7853 (pp30) cc_final: 0.7473 (tp-100) REVERT: XJ 182 GLU cc_start: 0.7633 (OUTLIER) cc_final: 0.7389 (pt0) REVERT: XJ 186 ASP cc_start: 0.7197 (m-30) cc_final: 0.6910 (t70) REVERT: XJ 210 LEU cc_start: 0.9234 (OUTLIER) cc_final: 0.8939 (tt) REVERT: XJ 255 LYS cc_start: 0.8299 (mmmm) cc_final: 0.7663 (pttp) REVERT: XJ 300 LYS cc_start: 0.8834 (mttt) cc_final: 0.8371 (mtpp) REVERT: XL 72 ILE cc_start: 0.8059 (OUTLIER) cc_final: 0.7703 (tt) REVERT: XL 92 ARG cc_start: 0.7811 (mtm180) cc_final: 0.7491 (mtm180) REVERT: XL 246 ASN cc_start: 0.8591 (m-40) cc_final: 0.8326 (m110) REVERT: XL 313 VAL cc_start: 0.8789 (OUTLIER) cc_final: 0.8538 (m) REVERT: XL 456 TYR cc_start: 0.8808 (m-80) cc_final: 0.8232 (m-80) REVERT: XL 474 MET cc_start: 0.9230 (mmp) cc_final: 0.8878 (mmp) REVERT: XL 532 LEU cc_start: 0.9152 (OUTLIER) cc_final: 0.8726 (mt) REVERT: XM 53 GLN cc_start: 0.9164 (mt0) cc_final: 0.8849 (mp10) REVERT: XM 63 LYS cc_start: 0.9092 (ttpt) cc_final: 0.8735 (ttmt) REVERT: XM 66 HIS cc_start: 0.8469 (t-90) cc_final: 0.8241 (t-90) REVERT: XM 67 GLN cc_start: 0.8412 (mm-40) cc_final: 0.7833 (mm-40) REVERT: XM 74 LYS cc_start: 0.9153 (mttt) cc_final: 0.8802 (mmtt) REVERT: XM 80 LYS cc_start: 0.8873 (mmmm) cc_final: 0.8523 (ttpt) REVERT: XM 100 MET cc_start: 0.8652 (mtm) cc_final: 0.7622 (mmt) REVERT: XN 349 ASP cc_start: 0.8364 (m-30) cc_final: 0.8108 (t0) REVERT: XN 456 GLU cc_start: 0.7957 (mt-10) cc_final: 0.7371 (mp0) REVERT: XN 470 LYS cc_start: 0.8982 (ttmt) cc_final: 0.8639 (tttm) REVERT: XN 508 ASP cc_start: 0.7345 (t70) cc_final: 0.6855 (t0) REVERT: XO 102 GLU cc_start: 0.6220 (pt0) cc_final: 0.5735 (tt0) REVERT: XO 110 ARG cc_start: 0.7887 (tpp-160) cc_final: 0.7684 (ttm-80) REVERT: XO 217 ASP cc_start: 0.8034 (t0) cc_final: 0.7437 (t0) REVERT: XO 401 LYS cc_start: 0.9214 (mttt) cc_final: 0.8913 (mtmt) REVERT: XP 229 MET cc_start: 0.8568 (mtm) cc_final: 0.8340 (mtm) REVERT: XP 331 ASP cc_start: 0.8342 (t0) cc_final: 0.8119 (t0) REVERT: XQ 125 CYS cc_start: 0.8476 (m) cc_final: 0.8104 (m) REVERT: XQ 131 GLN cc_start: 0.8367 (mp10) cc_final: 0.7973 (mp10) REVERT: XQ 326 PHE cc_start: 0.7606 (m-80) cc_final: 0.7061 (t80) REVERT: XS 25 ARG cc_start: 0.7485 (mmt180) cc_final: 0.6958 (ptt-90) REVERT: XS 30 TYR cc_start: 0.8306 (m-80) cc_final: 0.8005 (m-80) REVERT: XS 93 TRP cc_start: 0.6960 (t-100) cc_final: 0.6350 (t-100) REVERT: XS 186 ASN cc_start: 0.8121 (t0) cc_final: 0.7899 (t0) REVERT: XT 19 LEU cc_start: 0.8760 (mp) cc_final: 0.8528 (mp) REVERT: XT 73 LYS cc_start: 0.8272 (mtmm) cc_final: 0.7429 (mtpp) outliers start: 415 outliers final: 261 residues processed: 2909 average time/residue: 1.4567 time to fit residues: 7372.4671 Evaluate side-chains 2740 residues out of total 14776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 277 poor density : 2463 time to evaluate : 11.967 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A1 residue 10 PHE Chi-restraints excluded: chain A1 residue 89 SER Chi-restraints excluded: chain A1 residue 156 ILE Chi-restraints excluded: chain A1 residue 214 ASP Chi-restraints excluded: chain A1 residue 215 ILE Chi-restraints excluded: chain A2 residue 69 LEU Chi-restraints excluded: chain A2 residue 186 GLU Chi-restraints excluded: chain A3 residue 78 SER Chi-restraints excluded: chain A3 residue 115 ILE Chi-restraints excluded: chain A3 residue 116 VAL Chi-restraints excluded: chain A3 residue 120 VAL Chi-restraints excluded: chain A3 residue 124 ASP Chi-restraints excluded: chain A8 residue 77 MET Chi-restraints excluded: chain A8 residue 92 MET Chi-restraints excluded: chain A8 residue 155 GLU Chi-restraints excluded: chain AE residue 91 THR Chi-restraints excluded: chain AE residue 215 VAL Chi-restraints excluded: chain AF residue 169 ILE Chi-restraints excluded: chain AF residue 187 VAL Chi-restraints excluded: chain AF residue 192 ASN Chi-restraints excluded: chain AF residue 280 THR Chi-restraints excluded: chain AF residue 368 LEU Chi-restraints excluded: chain AF residue 414 ASP Chi-restraints excluded: chain AF residue 456 SER Chi-restraints excluded: chain AI residue 93 THR Chi-restraints excluded: chain AI residue 212 ASP Chi-restraints excluded: chain AK residue 64 THR Chi-restraints excluded: chain AK residue 111 SER Chi-restraints excluded: chain AK residue 116 ILE Chi-restraints excluded: chain AK residue 150 THR Chi-restraints excluded: chain AN residue 15 VAL Chi-restraints excluded: chain AN residue 47 LEU Chi-restraints excluded: chain AN residue 177 THR Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 98 THR Chi-restraints excluded: chain AP residue 106 MET Chi-restraints excluded: chain AP residue 234 LEU Chi-restraints excluded: chain AP residue 282 ARG Chi-restraints excluded: chain AR residue 85 VAL Chi-restraints excluded: chain AR residue 131 GLU Chi-restraints excluded: chain AR residue 192 ILE Chi-restraints excluded: chain AR residue 195 THR Chi-restraints excluded: chain AT residue 21 PHE Chi-restraints excluded: chain AT residue 22 SER Chi-restraints excluded: chain AT residue 49 THR Chi-restraints excluded: chain AT residue 98 THR Chi-restraints excluded: chain AU residue 34 VAL Chi-restraints excluded: chain AU residue 75 THR Chi-restraints excluded: chain AU residue 189 ASN Chi-restraints excluded: chain AV residue 17 ARG Chi-restraints excluded: chain AV residue 24 ASN Chi-restraints excluded: chain AV residue 44 ASP Chi-restraints excluded: chain AV residue 59 ILE Chi-restraints excluded: chain AW residue 69 LEU Chi-restraints excluded: chain AW residue 224 THR Chi-restraints excluded: chain AW residue 269 ASP Chi-restraints excluded: chain AX residue 190 VAL Chi-restraints excluded: chain AX residue 210 ASP Chi-restraints excluded: chain AY residue 306 ASP Chi-restraints excluded: chain Ae residue 49 SER Chi-restraints excluded: chain Ae residue 83 SER Chi-restraints excluded: chain Ae residue 104 VAL Chi-restraints excluded: chain Ae residue 129 LEU Chi-restraints excluded: chain Ae residue 139 VAL Chi-restraints excluded: chain Af residue 109 ARG Chi-restraints excluded: chain Ag residue 12 VAL Chi-restraints excluded: chain Ag residue 137 SER Chi-restraints excluded: chain Ag residue 168 CYS Chi-restraints excluded: chain Al residue 68 SER Chi-restraints excluded: chain Ao residue 129 LEU Chi-restraints excluded: chain Ap residue 60 THR Chi-restraints excluded: chain Ap residue 99 GLU Chi-restraints excluded: chain Ap residue 102 THR Chi-restraints excluded: chain Ap residue 156 ILE Chi-restraints excluded: chain Ap residue 174 LEU Chi-restraints excluded: chain Ap residue 176 LEU Chi-restraints excluded: chain Ap residue 202 LEU Chi-restraints excluded: chain Ap residue 203 ASP Chi-restraints excluded: chain Ap residue 257 ILE Chi-restraints excluded: chain Ap residue 293 VAL Chi-restraints excluded: chain At residue 43 ILE Chi-restraints excluded: chain At residue 81 SER Chi-restraints excluded: chain At residue 110 VAL Chi-restraints excluded: chain At residue 142 ASP Chi-restraints excluded: chain At residue 143 THR Chi-restraints excluded: chain Av residue 88 VAL Chi-restraints excluded: chain Av residue 211 VAL Chi-restraints excluded: chain BA residue 151 ASP Chi-restraints excluded: chain BA residue 206 ILE Chi-restraints excluded: chain BA residue 236 SER Chi-restraints excluded: chain BA residue 305 VAL Chi-restraints excluded: chain BA residue 467 LEU Chi-restraints excluded: chain BA residue 655 LEU Chi-restraints excluded: chain BA residue 673 ASP Chi-restraints excluded: chain BA residue 749 THR Chi-restraints excluded: chain BB residue 151 LEU Chi-restraints excluded: chain BB residue 156 TRP Chi-restraints excluded: chain BB residue 193 ASN Chi-restraints excluded: chain BB residue 229 VAL Chi-restraints excluded: chain BB residue 240 HIS Chi-restraints excluded: chain BB residue 413 LEU Chi-restraints excluded: chain BB residue 414 THR Chi-restraints excluded: chain BD residue 142 VAL Chi-restraints excluded: chain BD residue 197 LEU Chi-restraints excluded: chain BD residue 198 ASP Chi-restraints excluded: chain BD residue 241 VAL Chi-restraints excluded: chain BD residue 338 VAL Chi-restraints excluded: chain BD residue 387 HIS Chi-restraints excluded: chain BD residue 437 THR Chi-restraints excluded: chain BD residue 446 LEU Chi-restraints excluded: chain BD residue 518 VAL Chi-restraints excluded: chain BE residue 89 CYS Chi-restraints excluded: chain BE residue 240 LEU Chi-restraints excluded: chain BE residue 241 LEU Chi-restraints excluded: chain BE residue 266 LEU Chi-restraints excluded: chain BE residue 314 THR Chi-restraints excluded: chain BE residue 374 VAL Chi-restraints excluded: chain BE residue 378 LEU Chi-restraints excluded: chain BE residue 384 HIS Chi-restraints excluded: chain BE residue 410 PHE Chi-restraints excluded: chain BE residue 443 SER Chi-restraints excluded: chain BF residue 201 SER Chi-restraints excluded: chain BF residue 225 MET Chi-restraints excluded: chain BF residue 316 MET Chi-restraints excluded: chain BF residue 410 ASP Chi-restraints excluded: chain BH residue 264 SER Chi-restraints excluded: chain BH residue 280 ILE Chi-restraints excluded: chain BI residue 34 SER Chi-restraints excluded: chain BI residue 37 THR Chi-restraints excluded: chain BI residue 44 LEU Chi-restraints excluded: chain BI residue 58 GLU Chi-restraints excluded: chain BI residue 98 ASP Chi-restraints excluded: chain BI residue 108 GLU Chi-restraints excluded: chain BI residue 197 ASP Chi-restraints excluded: chain BI residue 337 VAL Chi-restraints excluded: chain BJ residue 209 ILE Chi-restraints excluded: chain BJ residue 223 THR Chi-restraints excluded: chain BJ residue 256 LEU Chi-restraints excluded: chain BJ residue 298 LEU Chi-restraints excluded: chain BK residue 210 LEU Chi-restraints excluded: chain BK residue 289 SER Chi-restraints excluded: chain BK residue 313 THR Chi-restraints excluded: chain BL residue 100 ASP Chi-restraints excluded: chain BL residue 108 ILE Chi-restraints excluded: chain BL residue 129 GLN Chi-restraints excluded: chain BL residue 241 ASP Chi-restraints excluded: chain BL residue 290 GLU Chi-restraints excluded: chain BL residue 297 GLU Chi-restraints excluded: chain BN residue 57 VAL Chi-restraints excluded: chain BN residue 177 GLN Chi-restraints excluded: chain BN residue 264 ASP Chi-restraints excluded: chain BO residue 81 CYS Chi-restraints excluded: chain BO residue 99 ASP Chi-restraints excluded: chain BO residue 161 MET Chi-restraints excluded: chain BO residue 168 ASP Chi-restraints excluded: chain BO residue 231 ASP Chi-restraints excluded: chain BQ residue 31 VAL Chi-restraints excluded: chain BQ residue 40 ASP Chi-restraints excluded: chain BQ residue 63 SER Chi-restraints excluded: chain BR residue 17 LEU Chi-restraints excluded: chain BR residue 58 THR Chi-restraints excluded: chain BR residue 74 THR Chi-restraints excluded: chain BR residue 81 ILE Chi-restraints excluded: chain BS residue 46 THR Chi-restraints excluded: chain BS residue 82 ASP Chi-restraints excluded: chain BS residue 106 ILE Chi-restraints excluded: chain BT residue 37 SER Chi-restraints excluded: chain BT residue 170 ASP Chi-restraints excluded: chain BU residue 146 LEU Chi-restraints excluded: chain BW residue 12 SER Chi-restraints excluded: chain BW residue 156 VAL Chi-restraints excluded: chain BX residue 149 VAL Chi-restraints excluded: chain BZ residue 26 PHE Chi-restraints excluded: chain BZ residue 36 ASN Chi-restraints excluded: chain BZ residue 67 LEU Chi-restraints excluded: chain BZ residue 138 LEU Chi-restraints excluded: chain BZ residue 160 LEU Chi-restraints excluded: chain Ba residue 68 ASP Chi-restraints excluded: chain Bc residue 33 GLN Chi-restraints excluded: chain Bc residue 111 VAL Chi-restraints excluded: chain Bc residue 140 VAL Chi-restraints excluded: chain Bf residue 33 ASP Chi-restraints excluded: chain Bf residue 41 SER Chi-restraints excluded: chain Bf residue 56 LYS Chi-restraints excluded: chain Bf residue 60 PHE Chi-restraints excluded: chain Bh residue 14 GLU Chi-restraints excluded: chain Bh residue 17 VAL Chi-restraints excluded: chain Bh residue 20 SER Chi-restraints excluded: chain XA residue 20 SER Chi-restraints excluded: chain XB residue 60 ARG Chi-restraints excluded: chain XB residue 95 THR Chi-restraints excluded: chain XB residue 117 LEU Chi-restraints excluded: chain XB residue 139 THR Chi-restraints excluded: chain XB residue 151 LEU Chi-restraints excluded: chain XB residue 234 MET Chi-restraints excluded: chain XB residue 262 ASP Chi-restraints excluded: chain XB residue 308 GLU Chi-restraints excluded: chain XB residue 375 TYR Chi-restraints excluded: chain XB residue 542 VAL Chi-restraints excluded: chain XC residue 78 ASP Chi-restraints excluded: chain XC residue 192 CYS Chi-restraints excluded: chain XC residue 213 ILE Chi-restraints excluded: chain XC residue 258 THR Chi-restraints excluded: chain XC residue 272 PHE Chi-restraints excluded: chain XC residue 301 CYS Chi-restraints excluded: chain XC residue 359 GLU Chi-restraints excluded: chain XC residue 404 VAL Chi-restraints excluded: chain XC residue 411 MET Chi-restraints excluded: chain XC residue 450 VAL Chi-restraints excluded: chain XC residue 459 VAL Chi-restraints excluded: chain XC residue 520 ILE Chi-restraints excluded: chain XC residue 583 VAL Chi-restraints excluded: chain XC residue 588 LEU Chi-restraints excluded: chain XD residue 108 VAL Chi-restraints excluded: chain XE residue 99 ASN Chi-restraints excluded: chain XF residue 198 THR Chi-restraints excluded: chain XG residue 46 SER Chi-restraints excluded: chain XG residue 103 SER Chi-restraints excluded: chain XG residue 150 THR Chi-restraints excluded: chain XH residue 204 TRP Chi-restraints excluded: chain XH residue 479 ASP Chi-restraints excluded: chain XH residue 533 ILE Chi-restraints excluded: chain XH residue 542 LEU Chi-restraints excluded: chain XH residue 607 VAL Chi-restraints excluded: chain XI residue 243 LEU Chi-restraints excluded: chain XI residue 258 LEU Chi-restraints excluded: chain XI residue 629 CYS Chi-restraints excluded: chain XJ residue 182 GLU Chi-restraints excluded: chain XJ residue 210 LEU Chi-restraints excluded: chain XJ residue 224 THR Chi-restraints excluded: chain XJ residue 243 LEU Chi-restraints excluded: chain XJ residue 249 GLN Chi-restraints excluded: chain XJ residue 280 ASN Chi-restraints excluded: chain XJ residue 298 VAL Chi-restraints excluded: chain XL residue 72 ILE Chi-restraints excluded: chain XL residue 75 ASP Chi-restraints excluded: chain XL residue 182 THR Chi-restraints excluded: chain XL residue 313 VAL Chi-restraints excluded: chain XL residue 350 CYS Chi-restraints excluded: chain XL residue 416 VAL Chi-restraints excluded: chain XL residue 480 LEU Chi-restraints excluded: chain XL residue 523 VAL Chi-restraints excluded: chain XL residue 532 LEU Chi-restraints excluded: chain XN residue 69 VAL Chi-restraints excluded: chain XN residue 72 VAL Chi-restraints excluded: chain XN residue 80 THR Chi-restraints excluded: chain XN residue 288 ASN Chi-restraints excluded: chain XN residue 290 ILE Chi-restraints excluded: chain XN residue 309 LEU Chi-restraints excluded: chain XN residue 407 VAL Chi-restraints excluded: chain XN residue 419 ILE Chi-restraints excluded: chain XN residue 468 LEU Chi-restraints excluded: chain XN residue 524 SER Chi-restraints excluded: chain XN residue 528 LYS Chi-restraints excluded: chain XN residue 598 VAL Chi-restraints excluded: chain XN residue 612 LEU Chi-restraints excluded: chain XO residue 379 ASP Chi-restraints excluded: chain XO residue 454 LEU Chi-restraints excluded: chain XO residue 479 LEU Chi-restraints excluded: chain XP residue 119 LEU Chi-restraints excluded: chain XP residue 196 TRP Chi-restraints excluded: chain XQ residue 81 ASP Chi-restraints excluded: chain XQ residue 93 LEU Chi-restraints excluded: chain XQ residue 141 LEU Chi-restraints excluded: chain XQ residue 163 ILE Chi-restraints excluded: chain XQ residue 195 LEU Chi-restraints excluded: chain XQ residue 201 PHE Chi-restraints excluded: chain XQ residue 282 HIS Chi-restraints excluded: chain XQ residue 313 THR Chi-restraints excluded: chain XR residue 18 ILE Chi-restraints excluded: chain XR residue 30 LEU Chi-restraints excluded: chain XR residue 33 THR Chi-restraints excluded: chain XR residue 115 SER Chi-restraints excluded: chain XR residue 142 GLN Chi-restraints excluded: chain XS residue 39 LEU Chi-restraints excluded: chain XS residue 133 LEU Chi-restraints excluded: chain XT residue 79 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1782 random chunks: chunk 1601 optimal weight: 8.9990 chunk 1218 optimal weight: 3.9990 chunk 841 optimal weight: 0.9990 chunk 179 optimal weight: 3.9990 chunk 773 optimal weight: 7.9990 chunk 1088 optimal weight: 3.9990 chunk 1626 optimal weight: 4.9990 chunk 1722 optimal weight: 8.9990 chunk 850 optimal weight: 0.9990 chunk 1541 optimal weight: 3.9990 chunk 464 optimal weight: 0.8980 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 72 GLN ** A2 135 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 135 HIS A8 57 GLN AE 169 GLN ** AF 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 107 GLN ** AK 224 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 141 HIS AP 202 GLN AR 140 ASN ** AR 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 229 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AU 96 GLN AU 101 GLN AV 177 ASN AW 264 GLN AY 265 GLN Ag 20 ASN Ao 70 HIS Ap 151 HIS ** Ap 178 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 290 GLN Av 34 GLN Av 212 ASN ** BB 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BD 155 GLN BE 298 ASN ** BF 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BH 102 ASN BH 212 GLN BH 253 GLN BI 87 GLN BI 315 ASN BI 333 HIS BJ 216 HIS ** BK 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 50 HIS ** BL 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 251 ASN ** BO 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BT 132 GLN BW 61 ASN ** BW 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 36 ASN BZ 134 GLN Bb 70 ASN ** Bh 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** XA 79 GLN XB 612 ASN ** XD 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** XD 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** XD 126 HIS XF 170 GLN XF 201 GLN XF 233 HIS ** XF 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XF 267 GLN XH 239 GLN XH 404 HIS ** XI 251 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** XI 324 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** XI 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** XJ 226 ASN ** XL 275 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** XM 43 HIS XM 110 ASN XO 90 HIS ** XO 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XO 434 HIS XQ 183 ASN ** XQ 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XR 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XR 118 GLN XR 128 HIS ** XR 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XS 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8140 moved from start: 0.2787 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.098 161328 Z= 0.407 Angle : 0.625 10.366 222071 Z= 0.317 Chirality : 0.043 0.300 24638 Planarity : 0.005 0.213 26030 Dihedral : 13.947 170.315 30636 Min Nonbonded Distance : 2.069 Molprobity Statistics. All-atom Clashscore : 10.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.89 % Favored : 96.11 % Rotamer: Outliers : 3.70 % Allowed : 12.80 % Favored : 83.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.65 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.94 (0.06), residues: 17133 helix: 1.97 (0.06), residues: 7979 sheet: -0.47 (0.13), residues: 1489 loop : -0.58 (0.07), residues: 7665 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.002 TRPXI 279 HIS 0.010 0.001 HISXI 251 PHE 0.032 0.002 PHEXN 497 TYR 0.047 0.002 TYRBD 256 ARG 0.023 0.001 ARGBB 363 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3057 residues out of total 14776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 547 poor density : 2510 time to evaluate : 12.319 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A1 108 ILE cc_start: 0.8974 (mt) cc_final: 0.8736 (mt) REVERT: A1 127 MET cc_start: 0.8801 (mmm) cc_final: 0.8538 (mtp) REVERT: A1 217 ARG cc_start: 0.9002 (ttm-80) cc_final: 0.8716 (ttm110) REVERT: A2 66 GLU cc_start: 0.7940 (tp30) cc_final: 0.7493 (tp30) REVERT: A2 108 ARG cc_start: 0.8110 (tpt170) cc_final: 0.7570 (tpp-160) REVERT: A5 65 LYS cc_start: 0.8924 (mtmt) cc_final: 0.8095 (mtpt) REVERT: A8 42 MET cc_start: 0.6552 (mtt) cc_final: 0.6282 (mtt) REVERT: A8 124 ARG cc_start: 0.7806 (mmm-85) cc_final: 0.7546 (mmm160) REVERT: A8 143 THR cc_start: 0.8599 (OUTLIER) cc_final: 0.8313 (p) REVERT: A8 172 LYS cc_start: 0.8546 (OUTLIER) cc_final: 0.8052 (ttmt) REVERT: A8 177 GLU cc_start: 0.7763 (tt0) cc_final: 0.7436 (pt0) REVERT: AE 232 LYS cc_start: 0.8382 (mmtp) cc_final: 0.7955 (mmtt) REVERT: AE 259 MET cc_start: 0.8130 (tpt) cc_final: 0.7868 (tpt) REVERT: AE 315 ARG cc_start: 0.8725 (OUTLIER) cc_final: 0.8026 (ttt180) REVERT: AF 24 ARG cc_start: 0.7893 (mtt90) cc_final: 0.7371 (mmm160) REVERT: AF 90 LEU cc_start: 0.8673 (OUTLIER) cc_final: 0.8347 (pp) REVERT: AF 310 GLU cc_start: 0.7213 (mt-10) cc_final: 0.6719 (mp0) REVERT: AI 185 TYR cc_start: 0.9006 (t80) cc_final: 0.8746 (t80) REVERT: AK 160 MET cc_start: 0.9018 (tpp) cc_final: 0.8804 (tpp) REVERT: AK 220 ILE cc_start: 0.9423 (mm) cc_final: 0.9191 (pt) REVERT: AN 65 ILE cc_start: 0.9066 (OUTLIER) cc_final: 0.8801 (pt) REVERT: AN 144 ARG cc_start: 0.7618 (mmm-85) cc_final: 0.6912 (mmt-90) REVERT: AP 58 ASP cc_start: 0.8218 (OUTLIER) cc_final: 0.7958 (t0) REVERT: AR 139 MET cc_start: 0.8581 (mtp) cc_final: 0.8264 (mtp) REVERT: AR 179 TYR cc_start: 0.8702 (m-10) cc_final: 0.8377 (m-10) REVERT: AR 250 TRP cc_start: 0.8331 (t60) cc_final: 0.7729 (t60) REVERT: AU 95 SER cc_start: 0.9092 (t) cc_final: 0.8620 (p) REVERT: AU 196 ASP cc_start: 0.7885 (m-30) cc_final: 0.7549 (m-30) REVERT: AV 17 ARG cc_start: 0.8337 (OUTLIER) cc_final: 0.7924 (ptt90) REVERT: AW 237 ASP cc_start: 0.7770 (t0) cc_final: 0.7361 (t0) REVERT: AW 240 MET cc_start: 0.8997 (ttp) cc_final: 0.8677 (ttm) REVERT: AW 248 LEU cc_start: 0.9083 (OUTLIER) cc_final: 0.8847 (pt) REVERT: AW 269 ASP cc_start: 0.7436 (OUTLIER) cc_final: 0.7027 (p0) REVERT: AX 136 GLU cc_start: 0.7961 (tp30) cc_final: 0.7695 (tp30) REVERT: AX 169 LYS cc_start: 0.8881 (OUTLIER) cc_final: 0.8245 (mtpt) REVERT: Ae 77 ARG cc_start: 0.7617 (mtp85) cc_final: 0.7096 (mmt180) REVERT: Ag 82 ARG cc_start: 0.8609 (mmm-85) cc_final: 0.8266 (mmm-85) REVERT: Al 76 SER cc_start: 0.8684 (m) cc_final: 0.8448 (p) REVERT: Al 85 LEU cc_start: 0.9276 (OUTLIER) cc_final: 0.9008 (tp) REVERT: Ao 54 GLN cc_start: 0.8522 (mp10) cc_final: 0.7776 (tt0) REVERT: Ap 174 LEU cc_start: 0.8875 (OUTLIER) cc_final: 0.8640 (tt) REVERT: Ap 209 ILE cc_start: 0.9208 (OUTLIER) cc_final: 0.8871 (tp) REVERT: Ap 269 ASP cc_start: 0.8673 (t70) cc_final: 0.8368 (t0) REVERT: At 39 GLU cc_start: 0.7718 (mt-10) cc_final: 0.7460 (mp0) REVERT: At 123 LYS cc_start: 0.8283 (mmmm) cc_final: 0.7688 (mmmt) REVERT: BA 372 ASP cc_start: 0.7512 (m-30) cc_final: 0.7179 (m-30) REVERT: BB 143 LYS cc_start: 0.8845 (mptt) cc_final: 0.8571 (tptt) REVERT: BB 177 MET cc_start: 0.8310 (mtt) cc_final: 0.8108 (mmt) REVERT: BB 242 GLN cc_start: 0.8580 (mt0) cc_final: 0.8151 (mt0) REVERT: BB 254 ASP cc_start: 0.8247 (t0) cc_final: 0.7921 (t0) REVERT: BB 428 LEU cc_start: 0.9495 (tp) cc_final: 0.9101 (mm) REVERT: BB 432 HIS cc_start: 0.8654 (m170) cc_final: 0.8357 (m170) REVERT: BD 149 ARG cc_start: 0.7789 (tpp-160) cc_final: 0.7436 (tpp-160) REVERT: BD 317 ASN cc_start: 0.9016 (m-40) cc_final: 0.8608 (m-40) REVERT: BD 498 MET cc_start: 0.8825 (ttm) cc_final: 0.8322 (tpp) REVERT: BD 502 ASN cc_start: 0.8091 (p0) cc_final: 0.7315 (p0) REVERT: BE 384 HIS cc_start: 0.8369 (OUTLIER) cc_final: 0.6029 (p90) REVERT: BF 188 LEU cc_start: 0.9178 (tp) cc_final: 0.8892 (tp) REVERT: BF 280 ASP cc_start: 0.8738 (t0) cc_final: 0.8215 (t0) REVERT: BF 345 LEU cc_start: 0.8920 (OUTLIER) cc_final: 0.8444 (pp) REVERT: BF 355 LEU cc_start: 0.8759 (OUTLIER) cc_final: 0.8514 (mp) REVERT: BH 142 LYS cc_start: 0.8979 (tttm) cc_final: 0.8677 (tptt) REVERT: BJ 192 ARG cc_start: 0.7196 (mtt180) cc_final: 0.6734 (ptt-90) REVERT: BJ 204 ARG cc_start: 0.7162 (mtm180) cc_final: 0.6574 (mtp180) REVERT: BJ 216 HIS cc_start: 0.8193 (OUTLIER) cc_final: 0.7527 (t-90) REVERT: BJ 298 LEU cc_start: 0.9218 (OUTLIER) cc_final: 0.8867 (mm) REVERT: BJ 304 TYR cc_start: 0.9456 (t80) cc_final: 0.9143 (t80) REVERT: BJ 312 GLN cc_start: 0.8107 (tm-30) cc_final: 0.7898 (tm-30) REVERT: BK 208 MET cc_start: 0.8635 (mtm) cc_final: 0.8413 (mtt) REVERT: BK 224 MET cc_start: 0.8739 (ptm) cc_final: 0.8390 (ptp) REVERT: BL 97 HIS cc_start: 0.7310 (t-90) cc_final: 0.7054 (t-90) REVERT: BN 69 LYS cc_start: 0.8385 (mmmt) cc_final: 0.8006 (mmmt) REVERT: BR 32 GLN cc_start: 0.9170 (mm-40) cc_final: 0.8829 (mm-40) REVERT: BR 78 ASP cc_start: 0.8732 (p0) cc_final: 0.8141 (p0) REVERT: BR 105 ASN cc_start: 0.9025 (OUTLIER) cc_final: 0.8698 (t0) REVERT: BS 128 MET cc_start: 0.7804 (tmm) cc_final: 0.7251 (tmm) REVERT: BS 154 ARG cc_start: 0.8478 (mtm180) cc_final: 0.7925 (ptt90) REVERT: BT 25 ASP cc_start: 0.8449 (OUTLIER) cc_final: 0.7881 (p0) REVERT: BT 117 GLU cc_start: 0.7795 (mm-30) cc_final: 0.7223 (mm-30) REVERT: BU 133 MET cc_start: 0.8284 (mtp) cc_final: 0.8061 (mtm) REVERT: BU 143 LEU cc_start: 0.9006 (mt) cc_final: 0.8645 (tt) REVERT: BU 179 ASP cc_start: 0.8946 (m-30) cc_final: 0.8699 (m-30) REVERT: BW 99 GLN cc_start: 0.8436 (tt0) cc_final: 0.8201 (tt0) REVERT: BX 69 ARG cc_start: 0.5669 (ttm170) cc_final: 0.4447 (mtp85) REVERT: BX 123 LYS cc_start: 0.7272 (mmmt) cc_final: 0.7057 (mmpt) REVERT: BZ 19 ARG cc_start: 0.9020 (mmm-85) cc_final: 0.8569 (mmm-85) REVERT: BZ 161 ASP cc_start: 0.8782 (p0) cc_final: 0.8453 (p0) REVERT: Ba 58 MET cc_start: 0.8420 (mmm) cc_final: 0.7949 (mmm) REVERT: Ba 111 GLU cc_start: 0.7812 (tm-30) cc_final: 0.7368 (tm-30) REVERT: Bc 49 VAL cc_start: 0.9544 (p) cc_final: 0.9275 (m) REVERT: Bf 54 GLU cc_start: 0.7650 (mm-30) cc_final: 0.7160 (mp0) REVERT: Bg 38 ASN cc_start: 0.8153 (t0) cc_final: 0.7874 (t0) REVERT: Bg 69 ARG cc_start: 0.7867 (mtm180) cc_final: 0.7638 (mtt90) REVERT: Bg 89 ARG cc_start: 0.7271 (mtm180) cc_final: 0.5884 (mmt90) REVERT: Bg 91 ASP cc_start: 0.8606 (t0) cc_final: 0.8294 (t0) REVERT: Bg 92 LYS cc_start: 0.8442 (tttt) cc_final: 0.7707 (mmtm) REVERT: Bh 14 GLU cc_start: 0.7096 (OUTLIER) cc_final: 0.6865 (tt0) REVERT: Bh 49 MET cc_start: 0.8232 (ptm) cc_final: 0.7538 (ptt) REVERT: Bh 50 VAL cc_start: 0.8506 (t) cc_final: 0.8169 (m) REVERT: Bh 72 LYS cc_start: 0.7302 (ttpt) cc_final: 0.6524 (ttmt) REVERT: XB 147 GLU cc_start: 0.7830 (mm-30) cc_final: 0.7528 (mm-30) REVERT: XB 264 MET cc_start: 0.8120 (mmm) cc_final: 0.7803 (mmm) REVERT: XB 346 GLU cc_start: 0.7872 (mp0) cc_final: 0.7355 (mp0) REVERT: XC 101 LYS cc_start: 0.8744 (mtpt) cc_final: 0.8402 (mttp) REVERT: XC 515 MET cc_start: 0.8530 (OUTLIER) cc_final: 0.8103 (ttp) REVERT: XD 119 PHE cc_start: 0.8486 (m-80) cc_final: 0.8197 (m-10) REVERT: XD 144 ASN cc_start: 0.8507 (t0) cc_final: 0.8223 (t0) REVERT: XE 71 ASP cc_start: 0.8275 (t0) cc_final: 0.7978 (t0) REVERT: XE 132 GLN cc_start: 0.8911 (tp40) cc_final: 0.8667 (tp40) REVERT: XF 133 LEU cc_start: 0.8900 (mt) cc_final: 0.8656 (tp) REVERT: XF 134 ARG cc_start: 0.5393 (mtt180) cc_final: 0.5167 (mtt180) REVERT: XF 137 ASP cc_start: 0.8631 (t0) cc_final: 0.8388 (t0) REVERT: XF 157 ASN cc_start: 0.8963 (m-40) cc_final: 0.8463 (m-40) REVERT: XF 160 ASP cc_start: 0.8772 (m-30) cc_final: 0.8361 (m-30) REVERT: XF 161 CYS cc_start: 0.9115 (m) cc_final: 0.8774 (m) REVERT: XF 206 GLU cc_start: 0.3794 (tp30) cc_final: 0.3488 (tt0) REVERT: XF 273 TYR cc_start: 0.9151 (t80) cc_final: 0.8923 (t80) REVERT: XF 310 ILE cc_start: 0.9049 (mm) cc_final: 0.8644 (mm) REVERT: XG 105 GLN cc_start: 0.7313 (mp10) cc_final: 0.6832 (mt0) REVERT: XG 117 HIS cc_start: 0.8414 (m90) cc_final: 0.8111 (m-70) REVERT: XH 28 LYS cc_start: 0.8466 (mtmt) cc_final: 0.8215 (mtmm) REVERT: XH 226 ASP cc_start: 0.7495 (t0) cc_final: 0.7107 (t0) REVERT: XH 522 ASN cc_start: 0.8855 (p0) cc_final: 0.8579 (p0) REVERT: XI 86 ARG cc_start: 0.8425 (mtp-110) cc_final: 0.8161 (ttm-80) REVERT: XI 261 PHE cc_start: 0.7979 (m-80) cc_final: 0.7560 (m-80) REVERT: XJ 188 THR cc_start: 0.8825 (t) cc_final: 0.8617 (t) REVERT: XJ 210 LEU cc_start: 0.9272 (OUTLIER) cc_final: 0.9048 (tp) REVERT: XJ 255 LYS cc_start: 0.8347 (mmmm) cc_final: 0.7763 (pttp) REVERT: XJ 300 LYS cc_start: 0.8881 (mttt) cc_final: 0.8556 (mtpp) REVERT: XL 72 ILE cc_start: 0.8150 (OUTLIER) cc_final: 0.7847 (tt) REVERT: XL 92 ARG cc_start: 0.7838 (mtm180) cc_final: 0.7585 (mtm180) REVERT: XL 157 LEU cc_start: 0.8336 (mt) cc_final: 0.7972 (mt) REVERT: XL 313 VAL cc_start: 0.8856 (OUTLIER) cc_final: 0.8633 (m) REVERT: XL 456 TYR cc_start: 0.8832 (m-80) cc_final: 0.8244 (m-80) REVERT: XL 532 LEU cc_start: 0.9182 (OUTLIER) cc_final: 0.8783 (mt) REVERT: XM 53 GLN cc_start: 0.9151 (mt0) cc_final: 0.8894 (mp10) REVERT: XM 63 LYS cc_start: 0.9172 (ttpt) cc_final: 0.8796 (ttpt) REVERT: XM 67 GLN cc_start: 0.8515 (mm-40) cc_final: 0.7911 (mm-40) REVERT: XM 80 LYS cc_start: 0.9023 (mmmm) cc_final: 0.8546 (ttpt) REVERT: XM 100 MET cc_start: 0.8646 (mtm) cc_final: 0.7683 (mmt) REVERT: XM 112 LEU cc_start: 0.9207 (OUTLIER) cc_final: 0.8957 (mt) REVERT: XN 456 GLU cc_start: 0.8003 (OUTLIER) cc_final: 0.7383 (mp0) REVERT: XN 470 LYS cc_start: 0.9090 (ttmt) cc_final: 0.8670 (tttm) REVERT: XN 508 ASP cc_start: 0.7436 (t70) cc_final: 0.6948 (t0) REVERT: XN 605 MET cc_start: 0.9095 (tpt) cc_final: 0.8476 (tpp) REVERT: XO 81 ARG cc_start: 0.7952 (OUTLIER) cc_final: 0.7712 (ptt180) REVERT: XO 102 GLU cc_start: 0.6184 (pt0) cc_final: 0.5627 (tt0) REVERT: XO 401 LYS cc_start: 0.9218 (mttt) cc_final: 0.8947 (mtmt) REVERT: XP 229 MET cc_start: 0.8674 (mtm) cc_final: 0.8431 (mtm) REVERT: XQ 131 GLN cc_start: 0.8402 (mp10) cc_final: 0.7941 (mp10) REVERT: XQ 326 PHE cc_start: 0.7687 (m-80) cc_final: 0.7174 (t80) REVERT: XS 25 ARG cc_start: 0.7607 (mmt180) cc_final: 0.6993 (ptt-90) REVERT: XS 93 TRP cc_start: 0.6895 (t-100) cc_final: 0.6323 (t-100) REVERT: XS 151 ARG cc_start: 0.7134 (mtm180) cc_final: 0.6697 (mtt-85) REVERT: XT 19 LEU cc_start: 0.8861 (mp) cc_final: 0.8619 (mp) REVERT: XT 38 ASP cc_start: 0.7322 (OUTLIER) cc_final: 0.6998 (m-30) REVERT: XT 73 LYS cc_start: 0.8359 (mtmm) cc_final: 0.7545 (mtpp) outliers start: 547 outliers final: 371 residues processed: 2851 average time/residue: 1.3334 time to fit residues: 6592.9796 Evaluate side-chains 2759 residues out of total 14776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 401 poor density : 2358 time to evaluate : 12.234 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A1 residue 10 PHE Chi-restraints excluded: chain A1 residue 89 SER Chi-restraints excluded: chain A1 residue 156 ILE Chi-restraints excluded: chain A1 residue 174 GLN Chi-restraints excluded: chain A1 residue 214 ASP Chi-restraints excluded: chain A2 residue 69 LEU Chi-restraints excluded: chain A2 residue 88 ASP Chi-restraints excluded: chain A2 residue 186 GLU Chi-restraints excluded: chain A2 residue 221 VAL Chi-restraints excluded: chain A3 residue 78 SER Chi-restraints excluded: chain A3 residue 116 VAL Chi-restraints excluded: chain A3 residue 120 VAL Chi-restraints excluded: chain A3 residue 124 ASP Chi-restraints excluded: chain A3 residue 136 ILE Chi-restraints excluded: chain A3 residue 157 SER Chi-restraints excluded: chain A5 residue 39 VAL Chi-restraints excluded: chain A8 residue 76 GLU Chi-restraints excluded: chain A8 residue 77 MET Chi-restraints excluded: chain A8 residue 143 THR Chi-restraints excluded: chain A8 residue 155 GLU Chi-restraints excluded: chain A8 residue 172 LYS Chi-restraints excluded: chain A8 residue 181 VAL Chi-restraints excluded: chain AE residue 91 THR Chi-restraints excluded: chain AE residue 185 VAL Chi-restraints excluded: chain AE residue 215 VAL Chi-restraints excluded: chain AE residue 258 VAL Chi-restraints excluded: chain AE residue 297 MET Chi-restraints excluded: chain AE residue 315 ARG Chi-restraints excluded: chain AE residue 342 THR Chi-restraints excluded: chain AF residue 90 LEU Chi-restraints excluded: chain AF residue 169 ILE Chi-restraints excluded: chain AF residue 187 VAL Chi-restraints excluded: chain AF residue 192 ASN Chi-restraints excluded: chain AF residue 273 MET Chi-restraints excluded: chain AF residue 280 THR Chi-restraints excluded: chain AF residue 368 LEU Chi-restraints excluded: chain AF residue 456 SER Chi-restraints excluded: chain AI residue 32 VAL Chi-restraints excluded: chain AI residue 93 THR Chi-restraints excluded: chain AI residue 102 VAL Chi-restraints excluded: chain AI residue 128 CYS Chi-restraints excluded: chain AI residue 139 VAL Chi-restraints excluded: chain AI residue 212 ASP Chi-restraints excluded: chain AK residue 64 THR Chi-restraints excluded: chain AK residue 111 SER Chi-restraints excluded: chain AK residue 116 ILE Chi-restraints excluded: chain AK residue 150 THR Chi-restraints excluded: chain AN residue 15 VAL Chi-restraints excluded: chain AN residue 47 LEU Chi-restraints excluded: chain AN residue 65 ILE Chi-restraints excluded: chain AN residue 143 VAL Chi-restraints excluded: chain AN residue 177 THR Chi-restraints excluded: chain AP residue 45 ARG Chi-restraints excluded: chain AP residue 50 ASP Chi-restraints excluded: chain AP residue 52 THR Chi-restraints excluded: chain AP residue 58 ASP Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 98 THR Chi-restraints excluded: chain AP residue 234 LEU Chi-restraints excluded: chain AP residue 282 ARG Chi-restraints excluded: chain AP residue 319 HIS Chi-restraints excluded: chain AR residue 62 SER Chi-restraints excluded: chain AR residue 85 VAL Chi-restraints excluded: chain AR residue 131 GLU Chi-restraints excluded: chain AR residue 192 ILE Chi-restraints excluded: chain AR residue 195 THR Chi-restraints excluded: chain AT residue 4 THR Chi-restraints excluded: chain AT residue 21 PHE Chi-restraints excluded: chain AT residue 22 SER Chi-restraints excluded: chain AT residue 32 SER Chi-restraints excluded: chain AT residue 49 THR Chi-restraints excluded: chain AT residue 98 THR Chi-restraints excluded: chain AU residue 34 VAL Chi-restraints excluded: chain AU residue 75 THR Chi-restraints excluded: chain AU residue 94 ARG Chi-restraints excluded: chain AU residue 135 THR Chi-restraints excluded: chain AU residue 189 ASN Chi-restraints excluded: chain AV residue 17 ARG Chi-restraints excluded: chain AV residue 24 ASN Chi-restraints excluded: chain AV residue 44 ASP Chi-restraints excluded: chain AV residue 59 ILE Chi-restraints excluded: chain AV residue 122 ILE Chi-restraints excluded: chain AV residue 157 VAL Chi-restraints excluded: chain AV residue 165 ASP Chi-restraints excluded: chain AW residue 35 THR Chi-restraints excluded: chain AW residue 69 LEU Chi-restraints excluded: chain AW residue 181 MET Chi-restraints excluded: chain AW residue 248 LEU Chi-restraints excluded: chain AW residue 269 ASP Chi-restraints excluded: chain AX residue 168 SER Chi-restraints excluded: chain AX residue 169 LYS Chi-restraints excluded: chain AX residue 190 VAL Chi-restraints excluded: chain AX residue 210 ASP Chi-restraints excluded: chain AY residue 134 VAL Chi-restraints excluded: chain AY residue 152 VAL Chi-restraints excluded: chain AY residue 306 ASP Chi-restraints excluded: chain Ae residue 49 SER Chi-restraints excluded: chain Ae residue 56 ASN Chi-restraints excluded: chain Ae residue 83 SER Chi-restraints excluded: chain Ae residue 138 SER Chi-restraints excluded: chain Ae residue 139 VAL Chi-restraints excluded: chain Ae residue 148 ILE Chi-restraints excluded: chain Af residue 118 GLU Chi-restraints excluded: chain Af residue 133 SER Chi-restraints excluded: chain Af residue 150 SER Chi-restraints excluded: chain Af residue 173 VAL Chi-restraints excluded: chain Ag residue 12 VAL Chi-restraints excluded: chain Ag residue 31 THR Chi-restraints excluded: chain Ag residue 168 CYS Chi-restraints excluded: chain Al residue 68 SER Chi-restraints excluded: chain Al residue 85 LEU Chi-restraints excluded: chain Al residue 180 LEU Chi-restraints excluded: chain Ao residue 48 SER Chi-restraints excluded: chain Ao residue 85 ASP Chi-restraints excluded: chain Ao residue 127 SER Chi-restraints excluded: chain Ao residue 129 LEU Chi-restraints excluded: chain Ao residue 146 ILE Chi-restraints excluded: chain Ap residue 60 THR Chi-restraints excluded: chain Ap residue 99 GLU Chi-restraints excluded: chain Ap residue 102 THR Chi-restraints excluded: chain Ap residue 174 LEU Chi-restraints excluded: chain Ap residue 176 LEU Chi-restraints excluded: chain Ap residue 203 ASP Chi-restraints excluded: chain Ap residue 209 ILE Chi-restraints excluded: chain Ap residue 293 VAL Chi-restraints excluded: chain At residue 43 ILE Chi-restraints excluded: chain At residue 81 SER Chi-restraints excluded: chain At residue 94 THR Chi-restraints excluded: chain At residue 110 VAL Chi-restraints excluded: chain At residue 142 ASP Chi-restraints excluded: chain At residue 143 THR Chi-restraints excluded: chain At residue 144 VAL Chi-restraints excluded: chain Av residue 49 THR Chi-restraints excluded: chain Av residue 71 VAL Chi-restraints excluded: chain Av residue 88 VAL Chi-restraints excluded: chain Av residue 211 VAL Chi-restraints excluded: chain BA residue 63 LEU Chi-restraints excluded: chain BA residue 151 ASP Chi-restraints excluded: chain BA residue 206 ILE Chi-restraints excluded: chain BA residue 236 SER Chi-restraints excluded: chain BA residue 305 VAL Chi-restraints excluded: chain BA residue 467 LEU Chi-restraints excluded: chain BA residue 603 LEU Chi-restraints excluded: chain BA residue 655 LEU Chi-restraints excluded: chain BA residue 664 HIS Chi-restraints excluded: chain BA residue 673 ASP Chi-restraints excluded: chain BA residue 710 LYS Chi-restraints excluded: chain BA residue 749 THR Chi-restraints excluded: chain BB residue 151 LEU Chi-restraints excluded: chain BB residue 156 TRP Chi-restraints excluded: chain BB residue 169 SER Chi-restraints excluded: chain BB residue 193 ASN Chi-restraints excluded: chain BB residue 199 TRP Chi-restraints excluded: chain BB residue 229 VAL Chi-restraints excluded: chain BB residue 240 HIS Chi-restraints excluded: chain BB residue 359 HIS Chi-restraints excluded: chain BB residue 413 LEU Chi-restraints excluded: chain BB residue 414 THR Chi-restraints excluded: chain BD residue 142 VAL Chi-restraints excluded: chain BD residue 197 LEU Chi-restraints excluded: chain BD residue 198 ASP Chi-restraints excluded: chain BD residue 260 CYS Chi-restraints excluded: chain BD residue 295 LEU Chi-restraints excluded: chain BD residue 329 CYS Chi-restraints excluded: chain BD residue 387 HIS Chi-restraints excluded: chain BD residue 430 THR Chi-restraints excluded: chain BD residue 437 THR Chi-restraints excluded: chain BD residue 446 LEU Chi-restraints excluded: chain BD residue 518 VAL Chi-restraints excluded: chain BE residue 89 CYS Chi-restraints excluded: chain BE residue 115 VAL Chi-restraints excluded: chain BE residue 240 LEU Chi-restraints excluded: chain BE residue 241 LEU Chi-restraints excluded: chain BE residue 266 LEU Chi-restraints excluded: chain BE residue 309 VAL Chi-restraints excluded: chain BE residue 314 THR Chi-restraints excluded: chain BE residue 374 VAL Chi-restraints excluded: chain BE residue 378 LEU Chi-restraints excluded: chain BE residue 384 HIS Chi-restraints excluded: chain BE residue 410 PHE Chi-restraints excluded: chain BE residue 443 SER Chi-restraints excluded: chain BF residue 201 SER Chi-restraints excluded: chain BF residue 225 MET Chi-restraints excluded: chain BF residue 309 VAL Chi-restraints excluded: chain BF residue 316 MET Chi-restraints excluded: chain BF residue 345 LEU Chi-restraints excluded: chain BF residue 350 THR Chi-restraints excluded: chain BF residue 355 LEU Chi-restraints excluded: chain BF residue 410 ASP Chi-restraints excluded: chain BH residue 90 PHE Chi-restraints excluded: chain BH residue 108 ILE Chi-restraints excluded: chain BH residue 264 SER Chi-restraints excluded: chain BH residue 280 ILE Chi-restraints excluded: chain BH residue 299 THR Chi-restraints excluded: chain BI residue 34 SER Chi-restraints excluded: chain BI residue 37 THR Chi-restraints excluded: chain BI residue 44 LEU Chi-restraints excluded: chain BI residue 58 GLU Chi-restraints excluded: chain BI residue 67 VAL Chi-restraints excluded: chain BI residue 103 THR Chi-restraints excluded: chain BI residue 108 GLU Chi-restraints excluded: chain BI residue 197 ASP Chi-restraints excluded: chain BI residue 337 VAL Chi-restraints excluded: chain BJ residue 209 ILE Chi-restraints excluded: chain BJ residue 216 HIS Chi-restraints excluded: chain BJ residue 223 THR Chi-restraints excluded: chain BJ residue 256 LEU Chi-restraints excluded: chain BJ residue 298 LEU Chi-restraints excluded: chain BK residue 210 LEU Chi-restraints excluded: chain BK residue 289 SER Chi-restraints excluded: chain BK residue 313 THR Chi-restraints excluded: chain BK residue 358 LEU Chi-restraints excluded: chain BL residue 100 ASP Chi-restraints excluded: chain BL residue 143 THR Chi-restraints excluded: chain BL residue 241 ASP Chi-restraints excluded: chain BL residue 290 GLU Chi-restraints excluded: chain BL residue 297 GLU Chi-restraints excluded: chain BO residue 79 VAL Chi-restraints excluded: chain BO residue 81 CYS Chi-restraints excluded: chain BO residue 99 ASP Chi-restraints excluded: chain BO residue 161 MET Chi-restraints excluded: chain BO residue 168 ASP Chi-restraints excluded: chain BO residue 231 ASP Chi-restraints excluded: chain BO residue 246 THR Chi-restraints excluded: chain BQ residue 40 ASP Chi-restraints excluded: chain BQ residue 63 SER Chi-restraints excluded: chain BQ residue 143 GLN Chi-restraints excluded: chain BR residue 17 LEU Chi-restraints excluded: chain BR residue 58 THR Chi-restraints excluded: chain BR residue 74 THR Chi-restraints excluded: chain BR residue 81 ILE Chi-restraints excluded: chain BR residue 105 ASN Chi-restraints excluded: chain BS residue 46 THR Chi-restraints excluded: chain BS residue 82 ASP Chi-restraints excluded: chain BS residue 99 VAL Chi-restraints excluded: chain BS residue 106 ILE Chi-restraints excluded: chain BT residue 25 ASP Chi-restraints excluded: chain BT residue 37 SER Chi-restraints excluded: chain BT residue 170 ASP Chi-restraints excluded: chain BU residue 146 LEU Chi-restraints excluded: chain BU residue 169 SER Chi-restraints excluded: chain BW residue 12 SER Chi-restraints excluded: chain BW residue 125 CYS Chi-restraints excluded: chain BW residue 156 VAL Chi-restraints excluded: chain BX residue 149 VAL Chi-restraints excluded: chain BZ residue 26 PHE Chi-restraints excluded: chain BZ residue 138 LEU Chi-restraints excluded: chain BZ residue 149 THR Chi-restraints excluded: chain BZ residue 160 LEU Chi-restraints excluded: chain Ba residue 41 ASP Chi-restraints excluded: chain Ba residue 55 SER Chi-restraints excluded: chain Bb residue 75 SER Chi-restraints excluded: chain Bb residue 112 LEU Chi-restraints excluded: chain Bb residue 127 VAL Chi-restraints excluded: chain Bc residue 28 GLN Chi-restraints excluded: chain Bc residue 33 GLN Chi-restraints excluded: chain Bc residue 58 VAL Chi-restraints excluded: chain Bc residue 83 THR Chi-restraints excluded: chain Bc residue 111 VAL Chi-restraints excluded: chain Bc residue 140 VAL Chi-restraints excluded: chain Bf residue 33 ASP Chi-restraints excluded: chain Bf residue 41 SER Chi-restraints excluded: chain Bf residue 46 VAL Chi-restraints excluded: chain Bf residue 56 LYS Chi-restraints excluded: chain Bf residue 60 PHE Chi-restraints excluded: chain Bg residue 35 LEU Chi-restraints excluded: chain Bh residue 14 GLU Chi-restraints excluded: chain Bh residue 17 VAL Chi-restraints excluded: chain Bh residue 20 SER Chi-restraints excluded: chain Bh residue 73 THR Chi-restraints excluded: chain Bh residue 89 SER Chi-restraints excluded: chain XA residue 20 SER Chi-restraints excluded: chain XA residue 156 THR Chi-restraints excluded: chain XB residue 60 ARG Chi-restraints excluded: chain XB residue 95 THR Chi-restraints excluded: chain XB residue 117 LEU Chi-restraints excluded: chain XB residue 139 THR Chi-restraints excluded: chain XB residue 151 LEU Chi-restraints excluded: chain XB residue 232 MET Chi-restraints excluded: chain XB residue 234 MET Chi-restraints excluded: chain XB residue 262 ASP Chi-restraints excluded: chain XB residue 453 LEU Chi-restraints excluded: chain XB residue 542 VAL Chi-restraints excluded: chain XB residue 607 LEU Chi-restraints excluded: chain XC residue 78 ASP Chi-restraints excluded: chain XC residue 192 CYS Chi-restraints excluded: chain XC residue 213 ILE Chi-restraints excluded: chain XC residue 258 THR Chi-restraints excluded: chain XC residue 272 PHE Chi-restraints excluded: chain XC residue 301 CYS Chi-restraints excluded: chain XC residue 359 GLU Chi-restraints excluded: chain XC residue 404 VAL Chi-restraints excluded: chain XC residue 411 MET Chi-restraints excluded: chain XC residue 450 VAL Chi-restraints excluded: chain XC residue 459 VAL Chi-restraints excluded: chain XC residue 500 ASN Chi-restraints excluded: chain XC residue 515 MET Chi-restraints excluded: chain XC residue 518 SER Chi-restraints excluded: chain XC residue 520 ILE Chi-restraints excluded: chain XC residue 583 VAL Chi-restraints excluded: chain XC residue 588 LEU Chi-restraints excluded: chain XD residue 108 VAL Chi-restraints excluded: chain XE residue 99 ASN Chi-restraints excluded: chain XE residue 134 ILE Chi-restraints excluded: chain XF residue 198 THR Chi-restraints excluded: chain XG residue 46 SER Chi-restraints excluded: chain XG residue 103 SER Chi-restraints excluded: chain XG residue 150 THR Chi-restraints excluded: chain XH residue 88 THR Chi-restraints excluded: chain XH residue 202 CYS Chi-restraints excluded: chain XH residue 204 TRP Chi-restraints excluded: chain XH residue 227 THR Chi-restraints excluded: chain XH residue 479 ASP Chi-restraints excluded: chain XH residue 533 ILE Chi-restraints excluded: chain XH residue 542 LEU Chi-restraints excluded: chain XH residue 607 VAL Chi-restraints excluded: chain XI residue 82 VAL Chi-restraints excluded: chain XI residue 172 SER Chi-restraints excluded: chain XI residue 243 LEU Chi-restraints excluded: chain XI residue 258 LEU Chi-restraints excluded: chain XI residue 266 HIS Chi-restraints excluded: chain XI residue 629 CYS Chi-restraints excluded: chain XI residue 658 ASP Chi-restraints excluded: chain XJ residue 210 LEU Chi-restraints excluded: chain XJ residue 224 THR Chi-restraints excluded: chain XJ residue 243 LEU Chi-restraints excluded: chain XJ residue 249 GLN Chi-restraints excluded: chain XJ residue 265 VAL Chi-restraints excluded: chain XJ residue 280 ASN Chi-restraints excluded: chain XJ residue 298 VAL Chi-restraints excluded: chain XL residue 48 LEU Chi-restraints excluded: chain XL residue 72 ILE Chi-restraints excluded: chain XL residue 75 ASP Chi-restraints excluded: chain XL residue 82 ASP Chi-restraints excluded: chain XL residue 146 ILE Chi-restraints excluded: chain XL residue 182 THR Chi-restraints excluded: chain XL residue 248 ILE Chi-restraints excluded: chain XL residue 313 VAL Chi-restraints excluded: chain XL residue 350 CYS Chi-restraints excluded: chain XL residue 416 VAL Chi-restraints excluded: chain XL residue 480 LEU Chi-restraints excluded: chain XL residue 517 ILE Chi-restraints excluded: chain XL residue 523 VAL Chi-restraints excluded: chain XL residue 532 LEU Chi-restraints excluded: chain XL residue 572 VAL Chi-restraints excluded: chain XM residue 112 LEU Chi-restraints excluded: chain XN residue 69 VAL Chi-restraints excluded: chain XN residue 72 VAL Chi-restraints excluded: chain XN residue 80 THR Chi-restraints excluded: chain XN residue 249 CYS Chi-restraints excluded: chain XN residue 263 SER Chi-restraints excluded: chain XN residue 288 ASN Chi-restraints excluded: chain XN residue 290 ILE Chi-restraints excluded: chain XN residue 309 LEU Chi-restraints excluded: chain XN residue 325 ASP Chi-restraints excluded: chain XN residue 368 ILE Chi-restraints excluded: chain XN residue 418 THR Chi-restraints excluded: chain XN residue 419 ILE Chi-restraints excluded: chain XN residue 456 GLU Chi-restraints excluded: chain XN residue 467 VAL Chi-restraints excluded: chain XN residue 468 LEU Chi-restraints excluded: chain XN residue 524 SER Chi-restraints excluded: chain XN residue 528 LYS Chi-restraints excluded: chain XN residue 543 LEU Chi-restraints excluded: chain XN residue 598 VAL Chi-restraints excluded: chain XN residue 612 LEU Chi-restraints excluded: chain XO residue 81 ARG Chi-restraints excluded: chain XO residue 128 SER Chi-restraints excluded: chain XO residue 134 LEU Chi-restraints excluded: chain XO residue 379 ASP Chi-restraints excluded: chain XO residue 454 LEU Chi-restraints excluded: chain XP residue 49 LEU Chi-restraints excluded: chain XP residue 119 LEU Chi-restraints excluded: chain XP residue 167 VAL Chi-restraints excluded: chain XP residue 196 TRP Chi-restraints excluded: chain XP residue 201 VAL Chi-restraints excluded: chain XP residue 205 VAL Chi-restraints excluded: chain XP residue 261 MET Chi-restraints excluded: chain XQ residue 81 ASP Chi-restraints excluded: chain XQ residue 93 LEU Chi-restraints excluded: chain XQ residue 141 LEU Chi-restraints excluded: chain XQ residue 163 ILE Chi-restraints excluded: chain XQ residue 195 LEU Chi-restraints excluded: chain XQ residue 201 PHE Chi-restraints excluded: chain XQ residue 282 HIS Chi-restraints excluded: chain XQ residue 313 THR Chi-restraints excluded: chain XQ residue 336 LEU Chi-restraints excluded: chain XR residue 18 ILE Chi-restraints excluded: chain XR residue 30 LEU Chi-restraints excluded: chain XR residue 33 THR Chi-restraints excluded: chain XR residue 105 LEU Chi-restraints excluded: chain XR residue 110 ASN Chi-restraints excluded: chain XR residue 115 SER Chi-restraints excluded: chain XR residue 142 GLN Chi-restraints excluded: chain XR residue 148 LEU Chi-restraints excluded: chain XS residue 39 LEU Chi-restraints excluded: chain XS residue 45 ILE Chi-restraints excluded: chain XS residue 49 ILE Chi-restraints excluded: chain XS residue 133 LEU Chi-restraints excluded: chain XT residue 38 ASP Chi-restraints excluded: chain XT residue 79 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1782 random chunks: chunk 1434 optimal weight: 4.9990 chunk 977 optimal weight: 7.9990 chunk 25 optimal weight: 2.9990 chunk 1282 optimal weight: 0.6980 chunk 710 optimal weight: 4.9990 chunk 1469 optimal weight: 6.9990 chunk 1190 optimal weight: 6.9990 chunk 2 optimal weight: 0.6980 chunk 879 optimal weight: 0.8980 chunk 1546 optimal weight: 3.9990 chunk 434 optimal weight: 2.9990 overall best weight: 1.6584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 135 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 144 GLN A5 34 GLN A8 57 GLN ** AF 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 107 GLN ** AK 224 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 113 GLN AR 140 ASN ** AR 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 229 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AU 96 GLN AY 265 GLN Af 112 GLN Af 132 ASN ** Ap 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 178 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 290 GLN Av 34 GLN Av 102 GLN Av 212 ASN ** BB 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BB 359 HIS BE 298 ASN ** BF 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BH 102 ASN BI 87 GLN BI 315 ASN BI 333 HIS BJ 216 HIS ** BK 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 50 HIS ** BL 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BS 69 ASN ** BT 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BW 56 ASN ** BW 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ba 85 ASN ** Bb 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** XB 85 ASN XB 612 ASN ** XD 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** XD 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** XD 126 HIS XE 82 ASN XF 170 GLN ** XF 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XH 404 HIS ** XI 251 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** XI 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** XL 275 HIS XM 43 HIS XM 67 GLN XM 110 ASN ** XO 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XQ 183 ASN ** XQ 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XR 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XR 128 HIS XR 136 ASN ** XS 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8127 moved from start: 0.2923 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.077 161328 Z= 0.320 Angle : 0.581 10.806 222071 Z= 0.295 Chirality : 0.041 0.254 24638 Planarity : 0.004 0.133 26030 Dihedral : 13.952 171.010 30634 Min Nonbonded Distance : 2.058 Molprobity Statistics. All-atom Clashscore : 10.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.47 % Favored : 96.53 % Rotamer: Outliers : 3.53 % Allowed : 13.93 % Favored : 82.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.65 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.91 (0.06), residues: 17133 helix: 1.94 (0.06), residues: 7962 sheet: -0.53 (0.13), residues: 1481 loop : -0.58 (0.07), residues: 7690 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.001 TRPXI 279 HIS 0.031 0.001 HISBJ 216 PHE 0.023 0.002 PHEXR 89 TYR 0.027 0.002 TYRXQ 271 ARG 0.011 0.000 ARGBE 88 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2977 residues out of total 14776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 522 poor density : 2455 time to evaluate : 12.116 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A1 108 ILE cc_start: 0.8967 (mt) cc_final: 0.8739 (mt) REVERT: A1 127 MET cc_start: 0.8795 (mmm) cc_final: 0.8547 (mtp) REVERT: A1 217 ARG cc_start: 0.9011 (ttm-80) cc_final: 0.8692 (ttm110) REVERT: A2 60 MET cc_start: 0.8599 (tmm) cc_final: 0.8306 (tmm) REVERT: A2 66 GLU cc_start: 0.7924 (tp30) cc_final: 0.7485 (tp30) REVERT: A2 401 THR cc_start: 0.8403 (p) cc_final: 0.8156 (p) REVERT: A5 52 GLU cc_start: 0.6924 (mt-10) cc_final: 0.6499 (tt0) REVERT: A5 65 LYS cc_start: 0.8637 (mtmt) cc_final: 0.8153 (mtpt) REVERT: A8 42 MET cc_start: 0.6465 (mtt) cc_final: 0.6162 (mtt) REVERT: A8 124 ARG cc_start: 0.7842 (mmm-85) cc_final: 0.7578 (mmm160) REVERT: A8 172 LYS cc_start: 0.8474 (OUTLIER) cc_final: 0.7995 (ttmt) REVERT: A8 177 GLU cc_start: 0.7836 (tt0) cc_final: 0.7505 (pt0) REVERT: AE 232 LYS cc_start: 0.8333 (mmtp) cc_final: 0.7950 (mmtt) REVERT: AE 243 GLU cc_start: 0.8022 (OUTLIER) cc_final: 0.7183 (mm-30) REVERT: AE 259 MET cc_start: 0.8118 (tpt) cc_final: 0.7871 (tpt) REVERT: AF 24 ARG cc_start: 0.7846 (mtt90) cc_final: 0.7349 (mmm160) REVERT: AF 310 GLU cc_start: 0.7160 (mt-10) cc_final: 0.6714 (mp0) REVERT: AF 353 GLU cc_start: 0.7749 (mm-30) cc_final: 0.7376 (mt-10) REVERT: AF 368 LEU cc_start: 0.9109 (OUTLIER) cc_final: 0.8909 (mt) REVERT: AI 185 TYR cc_start: 0.9003 (t80) cc_final: 0.8760 (t80) REVERT: AK 220 ILE cc_start: 0.9422 (mm) cc_final: 0.9195 (pt) REVERT: AN 65 ILE cc_start: 0.9125 (OUTLIER) cc_final: 0.8794 (pt) REVERT: AN 144 ARG cc_start: 0.7637 (mmm-85) cc_final: 0.6931 (mmt-90) REVERT: AP 58 ASP cc_start: 0.8161 (OUTLIER) cc_final: 0.7925 (t0) REVERT: AR 139 MET cc_start: 0.8474 (mtp) cc_final: 0.8223 (mtp) REVERT: AR 179 TYR cc_start: 0.8706 (m-10) cc_final: 0.8318 (m-10) REVERT: AR 250 TRP cc_start: 0.8328 (t60) cc_final: 0.7775 (t60) REVERT: AR 262 MET cc_start: 0.7135 (tpp) cc_final: 0.5524 (mtm) REVERT: AU 95 SER cc_start: 0.9083 (t) cc_final: 0.8670 (p) REVERT: AU 196 ASP cc_start: 0.7860 (m-30) cc_final: 0.7550 (m-30) REVERT: AV 17 ARG cc_start: 0.8403 (OUTLIER) cc_final: 0.8024 (ptt90) REVERT: AW 13 MET cc_start: 0.7649 (ppp) cc_final: 0.7405 (ptt) REVERT: AW 147 ILE cc_start: 0.7957 (OUTLIER) cc_final: 0.7745 (mm) REVERT: AW 237 ASP cc_start: 0.7728 (t0) cc_final: 0.7366 (t0) REVERT: AW 240 MET cc_start: 0.9017 (ttp) cc_final: 0.8573 (ttp) REVERT: AW 248 LEU cc_start: 0.9049 (OUTLIER) cc_final: 0.8779 (pt) REVERT: AW 269 ASP cc_start: 0.7342 (OUTLIER) cc_final: 0.6954 (p0) REVERT: AX 136 GLU cc_start: 0.7980 (tp30) cc_final: 0.7689 (tp30) REVERT: AX 169 LYS cc_start: 0.8867 (OUTLIER) cc_final: 0.8021 (mtpt) REVERT: AY 59 LEU cc_start: 0.9125 (OUTLIER) cc_final: 0.8914 (tp) REVERT: Ae 77 ARG cc_start: 0.7622 (mtp85) cc_final: 0.7139 (mmt180) REVERT: Ae 101 LYS cc_start: 0.9056 (tptt) cc_final: 0.8816 (tptm) REVERT: Al 60 LEU cc_start: 0.8760 (pp) cc_final: 0.8499 (pp) REVERT: Al 76 SER cc_start: 0.8673 (m) cc_final: 0.8421 (p) REVERT: Al 81 GLU cc_start: 0.7698 (mm-30) cc_final: 0.7418 (mm-30) REVERT: Al 85 LEU cc_start: 0.9230 (OUTLIER) cc_final: 0.8979 (tp) REVERT: Ao 54 GLN cc_start: 0.8484 (mp10) cc_final: 0.7784 (tt0) REVERT: Ap 104 LYS cc_start: 0.8997 (OUTLIER) cc_final: 0.8779 (mttp) REVERT: Ap 165 VAL cc_start: 0.8933 (OUTLIER) cc_final: 0.8514 (m) REVERT: Ap 174 LEU cc_start: 0.8854 (OUTLIER) cc_final: 0.8630 (tt) REVERT: Ap 209 ILE cc_start: 0.9222 (OUTLIER) cc_final: 0.8878 (tp) REVERT: Ap 269 ASP cc_start: 0.8670 (t70) cc_final: 0.8342 (t0) REVERT: At 39 GLU cc_start: 0.7674 (mt-10) cc_final: 0.7460 (mp0) REVERT: At 123 LYS cc_start: 0.8185 (mmmm) cc_final: 0.7678 (mmmt) REVERT: Av 147 ASN cc_start: 0.8665 (p0) cc_final: 0.8453 (p0) REVERT: Av 180 MET cc_start: 0.7716 (mtm) cc_final: 0.7437 (mtm) REVERT: BA 54 GLU cc_start: 0.7624 (tp30) cc_final: 0.7345 (tp30) REVERT: BA 372 ASP cc_start: 0.7492 (m-30) cc_final: 0.7132 (m-30) REVERT: BB 119 ASP cc_start: 0.8693 (OUTLIER) cc_final: 0.7885 (p0) REVERT: BB 143 LYS cc_start: 0.8891 (mptt) cc_final: 0.8593 (tptt) REVERT: BB 254 ASP cc_start: 0.8212 (t0) cc_final: 0.7862 (t0) REVERT: BB 428 LEU cc_start: 0.9441 (tp) cc_final: 0.9092 (mm) REVERT: BB 432 HIS cc_start: 0.8613 (m170) cc_final: 0.8302 (m170) REVERT: BD 149 ARG cc_start: 0.7889 (tpp-160) cc_final: 0.7569 (tpp-160) REVERT: BD 170 GLU cc_start: 0.8057 (mp0) cc_final: 0.7537 (mp0) REVERT: BD 317 ASN cc_start: 0.9000 (m-40) cc_final: 0.8601 (m-40) REVERT: BD 468 TRP cc_start: 0.8099 (m100) cc_final: 0.7640 (m-10) REVERT: BD 498 MET cc_start: 0.8870 (ttm) cc_final: 0.8508 (ptm) REVERT: BE 384 HIS cc_start: 0.8426 (OUTLIER) cc_final: 0.6045 (p90) REVERT: BE 446 MET cc_start: 0.7527 (tpt) cc_final: 0.7318 (tpt) REVERT: BF 188 LEU cc_start: 0.9151 (tp) cc_final: 0.8848 (tp) REVERT: BF 280 ASP cc_start: 0.8713 (t0) cc_final: 0.8455 (t0) REVERT: BF 345 LEU cc_start: 0.8952 (OUTLIER) cc_final: 0.8511 (pp) REVERT: BF 355 LEU cc_start: 0.8749 (OUTLIER) cc_final: 0.8516 (mp) REVERT: BH 142 LYS cc_start: 0.9012 (tttm) cc_final: 0.8633 (tptp) REVERT: BI 22 ARG cc_start: 0.7383 (mtt180) cc_final: 0.5523 (tpp80) REVERT: BI 185 MET cc_start: 0.8563 (mmm) cc_final: 0.8359 (mmm) REVERT: BJ 192 ARG cc_start: 0.7187 (mtt180) cc_final: 0.6726 (ptt-90) REVERT: BJ 204 ARG cc_start: 0.7140 (mtm180) cc_final: 0.6543 (mtp180) REVERT: BJ 298 LEU cc_start: 0.9151 (OUTLIER) cc_final: 0.8852 (mm) REVERT: BJ 304 TYR cc_start: 0.9455 (t80) cc_final: 0.9128 (t80) REVERT: BJ 312 GLN cc_start: 0.8198 (tm-30) cc_final: 0.7961 (tm-30) REVERT: BK 113 CYS cc_start: 0.7996 (m) cc_final: 0.5117 (m) REVERT: BK 208 MET cc_start: 0.8646 (mtm) cc_final: 0.8376 (mtt) REVERT: BK 224 MET cc_start: 0.8789 (ptm) cc_final: 0.8422 (ptp) REVERT: BN 211 MET cc_start: 0.2669 (tpt) cc_final: 0.1848 (tpt) REVERT: BO 214 GLN cc_start: 0.7937 (mm-40) cc_final: 0.7322 (mm-40) REVERT: BR 19 TYR cc_start: 0.8377 (m-80) cc_final: 0.8161 (m-80) REVERT: BR 78 ASP cc_start: 0.8699 (p0) cc_final: 0.8095 (p0) REVERT: BR 105 ASN cc_start: 0.9052 (OUTLIER) cc_final: 0.8804 (t0) REVERT: BS 128 MET cc_start: 0.7836 (tmm) cc_final: 0.7256 (tmm) REVERT: BT 25 ASP cc_start: 0.8444 (OUTLIER) cc_final: 0.7894 (p0) REVERT: BT 104 ARG cc_start: 0.9094 (OUTLIER) cc_final: 0.8473 (tpt-90) REVERT: BU 116 ARG cc_start: 0.8269 (tpt90) cc_final: 0.8065 (tpt90) REVERT: BU 143 LEU cc_start: 0.9033 (mt) cc_final: 0.8660 (tt) REVERT: BU 179 ASP cc_start: 0.8915 (m-30) cc_final: 0.8704 (m-30) REVERT: BW 99 GLN cc_start: 0.8442 (tt0) cc_final: 0.8238 (tt0) REVERT: BX 69 ARG cc_start: 0.5692 (ttm170) cc_final: 0.4490 (mtp85) REVERT: BZ 19 ARG cc_start: 0.9048 (mmm-85) cc_final: 0.8623 (mmm-85) REVERT: BZ 29 LYS cc_start: 0.9025 (mtmt) cc_final: 0.8823 (mtmm) REVERT: BZ 78 GLU cc_start: 0.8393 (mm-30) cc_final: 0.8175 (mm-30) REVERT: BZ 161 ASP cc_start: 0.8766 (p0) cc_final: 0.8547 (p0) REVERT: Ba 49 ARG cc_start: 0.8757 (mtp-110) cc_final: 0.8514 (mtp-110) REVERT: Ba 58 MET cc_start: 0.8398 (mmm) cc_final: 0.8180 (mmm) REVERT: Ba 111 GLU cc_start: 0.7805 (tm-30) cc_final: 0.7365 (tm-30) REVERT: Bc 49 VAL cc_start: 0.9547 (p) cc_final: 0.9282 (m) REVERT: Bf 54 GLU cc_start: 0.7570 (mm-30) cc_final: 0.7133 (mp0) REVERT: Bf 68 PHE cc_start: 0.7311 (p90) cc_final: 0.6957 (p90) REVERT: Bg 38 ASN cc_start: 0.8166 (t0) cc_final: 0.7886 (t0) REVERT: Bg 69 ARG cc_start: 0.7827 (mtm180) cc_final: 0.7569 (mtt90) REVERT: Bg 89 ARG cc_start: 0.7374 (mtm180) cc_final: 0.5868 (mmt90) REVERT: Bg 91 ASP cc_start: 0.8614 (t0) cc_final: 0.8271 (t0) REVERT: Bg 92 LYS cc_start: 0.8417 (tttt) cc_final: 0.7683 (mmtm) REVERT: Bh 14 GLU cc_start: 0.7064 (OUTLIER) cc_final: 0.6864 (tt0) REVERT: Bh 50 VAL cc_start: 0.8536 (t) cc_final: 0.8059 (m) REVERT: Bh 72 LYS cc_start: 0.7294 (ttpt) cc_final: 0.6518 (ttmt) REVERT: XB 147 GLU cc_start: 0.7815 (mm-30) cc_final: 0.7572 (mm-30) REVERT: XB 264 MET cc_start: 0.8209 (mmm) cc_final: 0.7835 (mmm) REVERT: XB 307 LEU cc_start: 0.9285 (OUTLIER) cc_final: 0.8985 (tp) REVERT: XB 344 GLU cc_start: 0.6960 (OUTLIER) cc_final: 0.5913 (tm-30) REVERT: XB 346 GLU cc_start: 0.7808 (mp0) cc_final: 0.7406 (mp0) REVERT: XC 101 LYS cc_start: 0.8752 (mtpt) cc_final: 0.8404 (mttp) REVERT: XD 119 PHE cc_start: 0.8450 (m-80) cc_final: 0.8243 (m-10) REVERT: XD 144 ASN cc_start: 0.8500 (t0) cc_final: 0.8228 (t0) REVERT: XE 110 GLU cc_start: 0.8610 (tm-30) cc_final: 0.7873 (tm-30) REVERT: XE 132 GLN cc_start: 0.8885 (tp40) cc_final: 0.8676 (tp40) REVERT: XF 133 LEU cc_start: 0.8988 (mt) cc_final: 0.8682 (tp) REVERT: XF 134 ARG cc_start: 0.5531 (mtt180) cc_final: 0.5323 (mtt180) REVERT: XF 137 ASP cc_start: 0.8654 (t0) cc_final: 0.8422 (t0) REVERT: XF 157 ASN cc_start: 0.8950 (m-40) cc_final: 0.8459 (m-40) REVERT: XF 160 ASP cc_start: 0.8770 (m-30) cc_final: 0.8359 (m-30) REVERT: XF 161 CYS cc_start: 0.9113 (m) cc_final: 0.8769 (m) REVERT: XF 166 ASP cc_start: 0.8888 (t0) cc_final: 0.7086 (t0) REVERT: XF 216 ARG cc_start: 0.6372 (ptm-80) cc_final: 0.5727 (ptm160) REVERT: XF 310 ILE cc_start: 0.9044 (mm) cc_final: 0.8624 (mm) REVERT: XG 105 GLN cc_start: 0.7339 (mp10) cc_final: 0.6888 (mt0) REVERT: XG 117 HIS cc_start: 0.8389 (m90) cc_final: 0.8083 (m-70) REVERT: XH 226 ASP cc_start: 0.7382 (t0) cc_final: 0.7019 (t0) REVERT: XI 86 ARG cc_start: 0.8405 (mtp-110) cc_final: 0.8150 (ttm-80) REVERT: XI 261 PHE cc_start: 0.8089 (m-80) cc_final: 0.7647 (m-80) REVERT: XJ 188 THR cc_start: 0.8778 (t) cc_final: 0.8576 (t) REVERT: XJ 210 LEU cc_start: 0.9245 (OUTLIER) cc_final: 0.8950 (tt) REVERT: XJ 255 LYS cc_start: 0.8393 (mmmm) cc_final: 0.7722 (pttp) REVERT: XL 72 ILE cc_start: 0.8178 (OUTLIER) cc_final: 0.7815 (tt) REVERT: XL 246 ASN cc_start: 0.8758 (m-40) cc_final: 0.8436 (m110) REVERT: XL 276 LYS cc_start: 0.8911 (ttmt) cc_final: 0.8692 (ttmm) REVERT: XL 313 VAL cc_start: 0.8882 (OUTLIER) cc_final: 0.8675 (m) REVERT: XL 456 TYR cc_start: 0.8814 (m-80) cc_final: 0.8189 (m-80) REVERT: XL 532 LEU cc_start: 0.9171 (OUTLIER) cc_final: 0.8797 (mt) REVERT: XM 53 GLN cc_start: 0.9148 (mt0) cc_final: 0.8917 (mp10) REVERT: XM 55 CYS cc_start: 0.8616 (m) cc_final: 0.7922 (m) REVERT: XM 63 LYS cc_start: 0.9133 (ttpt) cc_final: 0.8792 (ttmt) REVERT: XM 67 GLN cc_start: 0.8317 (mm110) cc_final: 0.8076 (mm-40) REVERT: XM 80 LYS cc_start: 0.9037 (mmmm) cc_final: 0.8525 (ttpt) REVERT: XM 100 MET cc_start: 0.8621 (mtm) cc_final: 0.7651 (mmt) REVERT: XN 294 MET cc_start: 0.8542 (mmm) cc_final: 0.8190 (mmm) REVERT: XN 456 GLU cc_start: 0.8042 (mt-10) cc_final: 0.7395 (mp0) REVERT: XN 470 LYS cc_start: 0.9036 (ttmt) cc_final: 0.8596 (tttm) REVERT: XN 508 ASP cc_start: 0.7399 (t70) cc_final: 0.6868 (t0) REVERT: XN 515 MET cc_start: 0.8692 (mmm) cc_final: 0.8410 (tpp) REVERT: XN 605 MET cc_start: 0.9121 (tpt) cc_final: 0.8616 (tpp) REVERT: XO 102 GLU cc_start: 0.6224 (pt0) cc_final: 0.5626 (tt0) REVERT: XO 153 MET cc_start: 0.7758 (mtt) cc_final: 0.7439 (mtt) REVERT: XO 401 LYS cc_start: 0.9210 (mttt) cc_final: 0.8945 (mtmt) REVERT: XP 154 GLU cc_start: 0.7043 (tp30) cc_final: 0.6818 (mm-30) REVERT: XP 229 MET cc_start: 0.8625 (mtm) cc_final: 0.8410 (mtm) REVERT: XQ 131 GLN cc_start: 0.8433 (mp10) cc_final: 0.7961 (mp10) REVERT: XQ 162 HIS cc_start: 0.8193 (m-70) cc_final: 0.7822 (m-70) REVERT: XQ 302 MET cc_start: 0.8864 (mtm) cc_final: 0.8549 (mtm) REVERT: XQ 326 PHE cc_start: 0.7704 (m-80) cc_final: 0.7204 (t80) REVERT: XS 25 ARG cc_start: 0.7585 (mmt180) cc_final: 0.6890 (ptt-90) REVERT: XS 91 ASP cc_start: 0.8350 (t70) cc_final: 0.8061 (t70) REVERT: XS 93 TRP cc_start: 0.6913 (t-100) cc_final: 0.6253 (t-100) REVERT: XS 151 ARG cc_start: 0.7187 (mtm180) cc_final: 0.6758 (mtt-85) REVERT: XT 19 LEU cc_start: 0.8820 (mp) cc_final: 0.8568 (mp) REVERT: XT 38 ASP cc_start: 0.7241 (OUTLIER) cc_final: 0.6972 (m-30) REVERT: XT 73 LYS cc_start: 0.8305 (mtmm) cc_final: 0.7504 (mtpp) outliers start: 522 outliers final: 387 residues processed: 2788 average time/residue: 1.3354 time to fit residues: 6469.0954 Evaluate side-chains 2781 residues out of total 14776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 419 poor density : 2362 time to evaluate : 12.220 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A1 residue 10 PHE Chi-restraints excluded: chain A1 residue 78 LEU Chi-restraints excluded: chain A1 residue 89 SER Chi-restraints excluded: chain A1 residue 156 ILE Chi-restraints excluded: chain A1 residue 173 LEU Chi-restraints excluded: chain A1 residue 174 GLN Chi-restraints excluded: chain A1 residue 214 ASP Chi-restraints excluded: chain A2 residue 69 LEU Chi-restraints excluded: chain A2 residue 88 ASP Chi-restraints excluded: chain A2 residue 186 GLU Chi-restraints excluded: chain A2 residue 203 LYS Chi-restraints excluded: chain A3 residue 78 SER Chi-restraints excluded: chain A3 residue 115 ILE Chi-restraints excluded: chain A3 residue 116 VAL Chi-restraints excluded: chain A3 residue 120 VAL Chi-restraints excluded: chain A3 residue 123 LEU Chi-restraints excluded: chain A3 residue 124 ASP Chi-restraints excluded: chain A3 residue 132 VAL Chi-restraints excluded: chain A3 residue 157 SER Chi-restraints excluded: chain A3 residue 189 GLU Chi-restraints excluded: chain A5 residue 51 MET Chi-restraints excluded: chain A8 residue 76 GLU Chi-restraints excluded: chain A8 residue 77 MET Chi-restraints excluded: chain A8 residue 92 MET Chi-restraints excluded: chain A8 residue 143 THR Chi-restraints excluded: chain A8 residue 152 SER Chi-restraints excluded: chain A8 residue 155 GLU Chi-restraints excluded: chain A8 residue 172 LYS Chi-restraints excluded: chain AE residue 91 THR Chi-restraints excluded: chain AE residue 215 VAL Chi-restraints excluded: chain AE residue 243 GLU Chi-restraints excluded: chain AE residue 297 MET Chi-restraints excluded: chain AE residue 342 THR Chi-restraints excluded: chain AF residue 102 ILE Chi-restraints excluded: chain AF residue 169 ILE Chi-restraints excluded: chain AF residue 192 ASN Chi-restraints excluded: chain AF residue 196 THR Chi-restraints excluded: chain AF residue 273 MET Chi-restraints excluded: chain AF residue 280 THR Chi-restraints excluded: chain AF residue 368 LEU Chi-restraints excluded: chain AF residue 456 SER Chi-restraints excluded: chain AI residue 32 VAL Chi-restraints excluded: chain AI residue 93 THR Chi-restraints excluded: chain AI residue 107 GLN Chi-restraints excluded: chain AI residue 128 CYS Chi-restraints excluded: chain AK residue 49 VAL Chi-restraints excluded: chain AK residue 64 THR Chi-restraints excluded: chain AK residue 111 SER Chi-restraints excluded: chain AK residue 116 ILE Chi-restraints excluded: chain AK residue 150 THR Chi-restraints excluded: chain AN residue 15 VAL Chi-restraints excluded: chain AN residue 47 LEU Chi-restraints excluded: chain AN residue 65 ILE Chi-restraints excluded: chain AN residue 143 VAL Chi-restraints excluded: chain AN residue 177 THR Chi-restraints excluded: chain AP residue 45 ARG Chi-restraints excluded: chain AP residue 50 ASP Chi-restraints excluded: chain AP residue 52 THR Chi-restraints excluded: chain AP residue 58 ASP Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 127 SER Chi-restraints excluded: chain AP residue 234 LEU Chi-restraints excluded: chain AP residue 282 ARG Chi-restraints excluded: chain AP residue 319 HIS Chi-restraints excluded: chain AR residue 81 ASP Chi-restraints excluded: chain AR residue 85 VAL Chi-restraints excluded: chain AR residue 131 GLU Chi-restraints excluded: chain AR residue 192 ILE Chi-restraints excluded: chain AR residue 195 THR Chi-restraints excluded: chain AT residue 4 THR Chi-restraints excluded: chain AT residue 21 PHE Chi-restraints excluded: chain AT residue 22 SER Chi-restraints excluded: chain AT residue 32 SER Chi-restraints excluded: chain AT residue 36 GLU Chi-restraints excluded: chain AT residue 49 THR Chi-restraints excluded: chain AT residue 98 THR Chi-restraints excluded: chain AU residue 34 VAL Chi-restraints excluded: chain AU residue 75 THR Chi-restraints excluded: chain AU residue 94 ARG Chi-restraints excluded: chain AU residue 99 LEU Chi-restraints excluded: chain AU residue 135 THR Chi-restraints excluded: chain AU residue 189 ASN Chi-restraints excluded: chain AV residue 17 ARG Chi-restraints excluded: chain AV residue 24 ASN Chi-restraints excluded: chain AV residue 44 ASP Chi-restraints excluded: chain AV residue 59 ILE Chi-restraints excluded: chain AV residue 157 VAL Chi-restraints excluded: chain AV residue 165 ASP Chi-restraints excluded: chain AV residue 179 THR Chi-restraints excluded: chain AW residue 35 THR Chi-restraints excluded: chain AW residue 69 LEU Chi-restraints excluded: chain AW residue 138 VAL Chi-restraints excluded: chain AW residue 147 ILE Chi-restraints excluded: chain AW residue 149 ILE Chi-restraints excluded: chain AW residue 181 MET Chi-restraints excluded: chain AW residue 248 LEU Chi-restraints excluded: chain AW residue 266 THR Chi-restraints excluded: chain AW residue 269 ASP Chi-restraints excluded: chain AX residue 168 SER Chi-restraints excluded: chain AX residue 169 LYS Chi-restraints excluded: chain AX residue 190 VAL Chi-restraints excluded: chain AX residue 210 ASP Chi-restraints excluded: chain AY residue 59 LEU Chi-restraints excluded: chain AY residue 134 VAL Chi-restraints excluded: chain AY residue 152 VAL Chi-restraints excluded: chain AY residue 306 ASP Chi-restraints excluded: chain Ae residue 49 SER Chi-restraints excluded: chain Ae residue 56 ASN Chi-restraints excluded: chain Ae residue 83 SER Chi-restraints excluded: chain Ae residue 134 VAL Chi-restraints excluded: chain Ae residue 138 SER Chi-restraints excluded: chain Ae residue 139 VAL Chi-restraints excluded: chain Ae residue 148 ILE Chi-restraints excluded: chain Af residue 118 GLU Chi-restraints excluded: chain Af residue 133 SER Chi-restraints excluded: chain Af residue 143 THR Chi-restraints excluded: chain Af residue 144 VAL Chi-restraints excluded: chain Af residue 150 SER Chi-restraints excluded: chain Ag residue 12 VAL Chi-restraints excluded: chain Ag residue 31 THR Chi-restraints excluded: chain Ag residue 168 CYS Chi-restraints excluded: chain Al residue 68 SER Chi-restraints excluded: chain Al residue 85 LEU Chi-restraints excluded: chain Ao residue 48 SER Chi-restraints excluded: chain Ao residue 70 HIS Chi-restraints excluded: chain Ao residue 85 ASP Chi-restraints excluded: chain Ao residue 129 LEU Chi-restraints excluded: chain Ap residue 60 THR Chi-restraints excluded: chain Ap residue 99 GLU Chi-restraints excluded: chain Ap residue 102 THR Chi-restraints excluded: chain Ap residue 104 LYS Chi-restraints excluded: chain Ap residue 165 VAL Chi-restraints excluded: chain Ap residue 174 LEU Chi-restraints excluded: chain Ap residue 176 LEU Chi-restraints excluded: chain Ap residue 203 ASP Chi-restraints excluded: chain Ap residue 209 ILE Chi-restraints excluded: chain Ap residue 293 VAL Chi-restraints excluded: chain At residue 28 LYS Chi-restraints excluded: chain At residue 43 ILE Chi-restraints excluded: chain At residue 81 SER Chi-restraints excluded: chain At residue 110 VAL Chi-restraints excluded: chain At residue 142 ASP Chi-restraints excluded: chain At residue 143 THR Chi-restraints excluded: chain Av residue 88 VAL Chi-restraints excluded: chain Av residue 211 VAL Chi-restraints excluded: chain BA residue 63 LEU Chi-restraints excluded: chain BA residue 151 ASP Chi-restraints excluded: chain BA residue 196 ASP Chi-restraints excluded: chain BA residue 206 ILE Chi-restraints excluded: chain BA residue 236 SER Chi-restraints excluded: chain BA residue 305 VAL Chi-restraints excluded: chain BA residue 371 THR Chi-restraints excluded: chain BA residue 451 ILE Chi-restraints excluded: chain BA residue 467 LEU Chi-restraints excluded: chain BA residue 603 LEU Chi-restraints excluded: chain BA residue 612 VAL Chi-restraints excluded: chain BA residue 655 LEU Chi-restraints excluded: chain BA residue 664 HIS Chi-restraints excluded: chain BA residue 673 ASP Chi-restraints excluded: chain BA residue 710 LYS Chi-restraints excluded: chain BA residue 749 THR Chi-restraints excluded: chain BB residue 69 THR Chi-restraints excluded: chain BB residue 119 ASP Chi-restraints excluded: chain BB residue 151 LEU Chi-restraints excluded: chain BB residue 156 TRP Chi-restraints excluded: chain BB residue 193 ASN Chi-restraints excluded: chain BB residue 199 TRP Chi-restraints excluded: chain BB residue 229 VAL Chi-restraints excluded: chain BB residue 240 HIS Chi-restraints excluded: chain BB residue 413 LEU Chi-restraints excluded: chain BB residue 414 THR Chi-restraints excluded: chain BD residue 121 VAL Chi-restraints excluded: chain BD residue 142 VAL Chi-restraints excluded: chain BD residue 190 ILE Chi-restraints excluded: chain BD residue 198 ASP Chi-restraints excluded: chain BD residue 241 VAL Chi-restraints excluded: chain BD residue 295 LEU Chi-restraints excluded: chain BD residue 329 CYS Chi-restraints excluded: chain BD residue 387 HIS Chi-restraints excluded: chain BD residue 437 THR Chi-restraints excluded: chain BD residue 446 LEU Chi-restraints excluded: chain BD residue 518 VAL Chi-restraints excluded: chain BE residue 89 CYS Chi-restraints excluded: chain BE residue 90 TYR Chi-restraints excluded: chain BE residue 115 VAL Chi-restraints excluded: chain BE residue 240 LEU Chi-restraints excluded: chain BE residue 241 LEU Chi-restraints excluded: chain BE residue 266 LEU Chi-restraints excluded: chain BE residue 309 VAL Chi-restraints excluded: chain BE residue 314 THR Chi-restraints excluded: chain BE residue 374 VAL Chi-restraints excluded: chain BE residue 378 LEU Chi-restraints excluded: chain BE residue 384 HIS Chi-restraints excluded: chain BE residue 410 PHE Chi-restraints excluded: chain BE residue 443 SER Chi-restraints excluded: chain BF residue 201 SER Chi-restraints excluded: chain BF residue 225 MET Chi-restraints excluded: chain BF residue 316 MET Chi-restraints excluded: chain BF residue 345 LEU Chi-restraints excluded: chain BF residue 355 LEU Chi-restraints excluded: chain BF residue 410 ASP Chi-restraints excluded: chain BH residue 90 PHE Chi-restraints excluded: chain BH residue 108 ILE Chi-restraints excluded: chain BH residue 243 LEU Chi-restraints excluded: chain BH residue 264 SER Chi-restraints excluded: chain BI residue 34 SER Chi-restraints excluded: chain BI residue 37 THR Chi-restraints excluded: chain BI residue 44 LEU Chi-restraints excluded: chain BI residue 58 GLU Chi-restraints excluded: chain BI residue 103 THR Chi-restraints excluded: chain BI residue 108 GLU Chi-restraints excluded: chain BI residue 197 ASP Chi-restraints excluded: chain BI residue 286 SER Chi-restraints excluded: chain BI residue 291 VAL Chi-restraints excluded: chain BI residue 307 ASN Chi-restraints excluded: chain BI residue 337 VAL Chi-restraints excluded: chain BJ residue 209 ILE Chi-restraints excluded: chain BJ residue 223 THR Chi-restraints excluded: chain BJ residue 256 LEU Chi-restraints excluded: chain BJ residue 298 LEU Chi-restraints excluded: chain BK residue 210 LEU Chi-restraints excluded: chain BK residue 289 SER Chi-restraints excluded: chain BK residue 313 THR Chi-restraints excluded: chain BL residue 100 ASP Chi-restraints excluded: chain BL residue 143 THR Chi-restraints excluded: chain BL residue 241 ASP Chi-restraints excluded: chain BL residue 290 GLU Chi-restraints excluded: chain BL residue 297 GLU Chi-restraints excluded: chain BN residue 95 ILE Chi-restraints excluded: chain BN residue 264 ASP Chi-restraints excluded: chain BO residue 61 THR Chi-restraints excluded: chain BO residue 79 VAL Chi-restraints excluded: chain BO residue 81 CYS Chi-restraints excluded: chain BO residue 99 ASP Chi-restraints excluded: chain BO residue 107 LEU Chi-restraints excluded: chain BO residue 162 ASP Chi-restraints excluded: chain BO residue 168 ASP Chi-restraints excluded: chain BO residue 231 ASP Chi-restraints excluded: chain BO residue 246 THR Chi-restraints excluded: chain BQ residue 33 MET Chi-restraints excluded: chain BQ residue 63 SER Chi-restraints excluded: chain BQ residue 91 ILE Chi-restraints excluded: chain BR residue 17 LEU Chi-restraints excluded: chain BR residue 58 THR Chi-restraints excluded: chain BR residue 74 THR Chi-restraints excluded: chain BR residue 81 ILE Chi-restraints excluded: chain BR residue 105 ASN Chi-restraints excluded: chain BR residue 201 MET Chi-restraints excluded: chain BS residue 46 THR Chi-restraints excluded: chain BS residue 82 ASP Chi-restraints excluded: chain BS residue 99 VAL Chi-restraints excluded: chain BS residue 106 ILE Chi-restraints excluded: chain BT residue 25 ASP Chi-restraints excluded: chain BT residue 37 SER Chi-restraints excluded: chain BT residue 104 ARG Chi-restraints excluded: chain BT residue 170 ASP Chi-restraints excluded: chain BU residue 146 LEU Chi-restraints excluded: chain BU residue 169 SER Chi-restraints excluded: chain BW residue 12 SER Chi-restraints excluded: chain BW residue 49 VAL Chi-restraints excluded: chain BW residue 156 VAL Chi-restraints excluded: chain BX residue 149 VAL Chi-restraints excluded: chain BZ residue 138 LEU Chi-restraints excluded: chain BZ residue 149 THR Chi-restraints excluded: chain BZ residue 160 LEU Chi-restraints excluded: chain Ba residue 41 ASP Chi-restraints excluded: chain Ba residue 55 SER Chi-restraints excluded: chain Ba residue 65 GLU Chi-restraints excluded: chain Ba residue 93 LYS Chi-restraints excluded: chain Bb residue 112 LEU Chi-restraints excluded: chain Bb residue 127 VAL Chi-restraints excluded: chain Bc residue 28 GLN Chi-restraints excluded: chain Bc residue 33 GLN Chi-restraints excluded: chain Bc residue 83 THR Chi-restraints excluded: chain Bc residue 111 VAL Chi-restraints excluded: chain Bc residue 140 VAL Chi-restraints excluded: chain Bf residue 33 ASP Chi-restraints excluded: chain Bf residue 41 SER Chi-restraints excluded: chain Bf residue 46 VAL Chi-restraints excluded: chain Bf residue 56 LYS Chi-restraints excluded: chain Bf residue 60 PHE Chi-restraints excluded: chain Bg residue 35 LEU Chi-restraints excluded: chain Bg residue 90 LEU Chi-restraints excluded: chain Bh residue 14 GLU Chi-restraints excluded: chain Bh residue 17 VAL Chi-restraints excluded: chain Bh residue 20 SER Chi-restraints excluded: chain Bh residue 73 THR Chi-restraints excluded: chain XA residue 20 SER Chi-restraints excluded: chain XA residue 156 THR Chi-restraints excluded: chain XB residue 60 ARG Chi-restraints excluded: chain XB residue 95 THR Chi-restraints excluded: chain XB residue 117 LEU Chi-restraints excluded: chain XB residue 139 THR Chi-restraints excluded: chain XB residue 151 LEU Chi-restraints excluded: chain XB residue 232 MET Chi-restraints excluded: chain XB residue 234 MET Chi-restraints excluded: chain XB residue 262 ASP Chi-restraints excluded: chain XB residue 307 LEU Chi-restraints excluded: chain XB residue 344 GLU Chi-restraints excluded: chain XB residue 445 MET Chi-restraints excluded: chain XB residue 453 LEU Chi-restraints excluded: chain XB residue 542 VAL Chi-restraints excluded: chain XB residue 607 LEU Chi-restraints excluded: chain XB residue 646 ILE Chi-restraints excluded: chain XC residue 41 SER Chi-restraints excluded: chain XC residue 78 ASP Chi-restraints excluded: chain XC residue 192 CYS Chi-restraints excluded: chain XC residue 213 ILE Chi-restraints excluded: chain XC residue 258 THR Chi-restraints excluded: chain XC residue 272 PHE Chi-restraints excluded: chain XC residue 301 CYS Chi-restraints excluded: chain XC residue 359 GLU Chi-restraints excluded: chain XC residue 404 VAL Chi-restraints excluded: chain XC residue 411 MET Chi-restraints excluded: chain XC residue 450 VAL Chi-restraints excluded: chain XC residue 459 VAL Chi-restraints excluded: chain XC residue 500 ASN Chi-restraints excluded: chain XC residue 520 ILE Chi-restraints excluded: chain XC residue 524 ASN Chi-restraints excluded: chain XC residue 583 VAL Chi-restraints excluded: chain XC residue 588 LEU Chi-restraints excluded: chain XD residue 108 VAL Chi-restraints excluded: chain XE residue 99 ASN Chi-restraints excluded: chain XE residue 134 ILE Chi-restraints excluded: chain XE residue 142 SER Chi-restraints excluded: chain XF residue 218 SER Chi-restraints excluded: chain XG residue 46 SER Chi-restraints excluded: chain XG residue 103 SER Chi-restraints excluded: chain XG residue 150 THR Chi-restraints excluded: chain XH residue 16 VAL Chi-restraints excluded: chain XH residue 88 THR Chi-restraints excluded: chain XH residue 204 TRP Chi-restraints excluded: chain XH residue 227 THR Chi-restraints excluded: chain XH residue 479 ASP Chi-restraints excluded: chain XH residue 533 ILE Chi-restraints excluded: chain XH residue 542 LEU Chi-restraints excluded: chain XH residue 607 VAL Chi-restraints excluded: chain XI residue 172 SER Chi-restraints excluded: chain XI residue 258 LEU Chi-restraints excluded: chain XI residue 629 CYS Chi-restraints excluded: chain XI residue 658 ASP Chi-restraints excluded: chain XI residue 665 LEU Chi-restraints excluded: chain XJ residue 210 LEU Chi-restraints excluded: chain XJ residue 224 THR Chi-restraints excluded: chain XJ residue 243 LEU Chi-restraints excluded: chain XJ residue 249 GLN Chi-restraints excluded: chain XJ residue 265 VAL Chi-restraints excluded: chain XJ residue 268 THR Chi-restraints excluded: chain XJ residue 280 ASN Chi-restraints excluded: chain XJ residue 298 VAL Chi-restraints excluded: chain XJ residue 307 VAL Chi-restraints excluded: chain XL residue 48 LEU Chi-restraints excluded: chain XL residue 72 ILE Chi-restraints excluded: chain XL residue 75 ASP Chi-restraints excluded: chain XL residue 146 ILE Chi-restraints excluded: chain XL residue 182 THR Chi-restraints excluded: chain XL residue 248 ILE Chi-restraints excluded: chain XL residue 313 VAL Chi-restraints excluded: chain XL residue 350 CYS Chi-restraints excluded: chain XL residue 416 VAL Chi-restraints excluded: chain XL residue 478 LEU Chi-restraints excluded: chain XL residue 480 LEU Chi-restraints excluded: chain XL residue 517 ILE Chi-restraints excluded: chain XL residue 523 VAL Chi-restraints excluded: chain XL residue 532 LEU Chi-restraints excluded: chain XL residue 572 VAL Chi-restraints excluded: chain XN residue 69 VAL Chi-restraints excluded: chain XN residue 72 VAL Chi-restraints excluded: chain XN residue 80 THR Chi-restraints excluded: chain XN residue 263 SER Chi-restraints excluded: chain XN residue 288 ASN Chi-restraints excluded: chain XN residue 290 ILE Chi-restraints excluded: chain XN residue 309 LEU Chi-restraints excluded: chain XN residue 325 ASP Chi-restraints excluded: chain XN residue 349 ASP Chi-restraints excluded: chain XN residue 368 ILE Chi-restraints excluded: chain XN residue 419 ILE Chi-restraints excluded: chain XN residue 467 VAL Chi-restraints excluded: chain XN residue 468 LEU Chi-restraints excluded: chain XN residue 524 SER Chi-restraints excluded: chain XN residue 528 LYS Chi-restraints excluded: chain XN residue 543 LEU Chi-restraints excluded: chain XN residue 559 THR Chi-restraints excluded: chain XN residue 598 VAL Chi-restraints excluded: chain XN residue 612 LEU Chi-restraints excluded: chain XO residue 128 SER Chi-restraints excluded: chain XO residue 205 ASP Chi-restraints excluded: chain XO residue 293 VAL Chi-restraints excluded: chain XO residue 379 ASP Chi-restraints excluded: chain XO residue 454 LEU Chi-restraints excluded: chain XO residue 495 MET Chi-restraints excluded: chain XP residue 49 LEU Chi-restraints excluded: chain XP residue 119 LEU Chi-restraints excluded: chain XP residue 196 TRP Chi-restraints excluded: chain XP residue 201 VAL Chi-restraints excluded: chain XP residue 205 VAL Chi-restraints excluded: chain XP residue 261 MET Chi-restraints excluded: chain XP residue 286 VAL Chi-restraints excluded: chain XQ residue 81 ASP Chi-restraints excluded: chain XQ residue 93 LEU Chi-restraints excluded: chain XQ residue 141 LEU Chi-restraints excluded: chain XQ residue 163 ILE Chi-restraints excluded: chain XQ residue 195 LEU Chi-restraints excluded: chain XQ residue 201 PHE Chi-restraints excluded: chain XQ residue 282 HIS Chi-restraints excluded: chain XQ residue 313 THR Chi-restraints excluded: chain XR residue 10 THR Chi-restraints excluded: chain XR residue 18 ILE Chi-restraints excluded: chain XR residue 30 LEU Chi-restraints excluded: chain XR residue 33 THR Chi-restraints excluded: chain XR residue 110 ASN Chi-restraints excluded: chain XR residue 115 SER Chi-restraints excluded: chain XR residue 142 GLN Chi-restraints excluded: chain XS residue 39 LEU Chi-restraints excluded: chain XS residue 45 ILE Chi-restraints excluded: chain XS residue 49 ILE Chi-restraints excluded: chain XS residue 133 LEU Chi-restraints excluded: chain XT residue 38 ASP Chi-restraints excluded: chain XT residue 79 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1782 random chunks: chunk 579 optimal weight: 1.9990 chunk 1551 optimal weight: 0.9990 chunk 340 optimal weight: 1.9990 chunk 1011 optimal weight: 2.9990 chunk 425 optimal weight: 4.9990 chunk 1724 optimal weight: 6.9990 chunk 1431 optimal weight: 6.9990 chunk 798 optimal weight: 0.9990 chunk 143 optimal weight: 4.9990 chunk 570 optimal weight: 0.2980 chunk 905 optimal weight: 0.4980 overall best weight: 0.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 57 GLN AF 192 ASN ** AF 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 224 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 140 ASN ** AR 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AR 229 HIS AU 96 GLN AV 177 ASN AY 265 GLN ** Ap 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 178 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 290 GLN Av 102 GLN Av 212 ASN ** BB 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BB 359 HIS ** BE 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BE 298 ASN ** BF 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BH 102 ASN BH 212 GLN BH 292 ASN BI 87 GLN BI 315 ASN BI 333 HIS BJ 216 HIS ** BK 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 50 HIS BL 97 HIS BL 226 HIS ** BL 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 177 GLN BS 69 ASN BW 61 ASN ** BW 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 70 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bh 19 ASN ** XA 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XB 85 ASN XB 612 ASN XC 309 HIS XD 126 HIS XE 68 ASN ** XF 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XF 233 HIS ** XF 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XH 404 HIS ** XI 251 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** XI 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** XI 721 GLN XJ 226 ASN XL 406 ASN XM 43 HIS XO 117 GLN ** XO 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XQ 157 GLN XQ 183 ASN ** XQ 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XR 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XR 128 HIS XR 136 ASN ** XS 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8104 moved from start: 0.2989 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 161328 Z= 0.225 Angle : 0.548 11.087 222071 Z= 0.277 Chirality : 0.039 0.407 24638 Planarity : 0.004 0.115 26030 Dihedral : 13.897 170.727 30634 Min Nonbonded Distance : 2.018 Molprobity Statistics. All-atom Clashscore : 10.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.50 % Favored : 96.50 % Rotamer: Outliers : 3.55 % Allowed : 14.44 % Favored : 82.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.65 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.98 (0.06), residues: 17133 helix: 2.00 (0.06), residues: 7961 sheet: -0.50 (0.13), residues: 1490 loop : -0.53 (0.07), residues: 7682 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRPXI 279 HIS 0.009 0.001 HISBF 413 PHE 0.026 0.001 PHEXN 127 TYR 0.027 0.001 TYRXR 14 ARG 0.013 0.000 ARGBZ 111 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2994 residues out of total 14776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 525 poor density : 2469 time to evaluate : 11.525 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: A1 108 ILE cc_start: 0.8949 (mt) cc_final: 0.8733 (mt) REVERT: A1 127 MET cc_start: 0.8752 (mmm) cc_final: 0.8548 (mtp) REVERT: A1 217 ARG cc_start: 0.9002 (ttm-80) cc_final: 0.8680 (ttm110) REVERT: A2 60 MET cc_start: 0.8558 (tmm) cc_final: 0.8275 (tmm) REVERT: A2 66 GLU cc_start: 0.7907 (tp30) cc_final: 0.7483 (tp30) REVERT: A2 401 THR cc_start: 0.8486 (p) cc_final: 0.8238 (p) REVERT: A5 65 LYS cc_start: 0.8629 (mtmt) cc_final: 0.8210 (mtpp) REVERT: A8 42 MET cc_start: 0.6311 (OUTLIER) cc_final: 0.6020 (mtt) REVERT: A8 124 ARG cc_start: 0.7850 (mmm-85) cc_final: 0.7504 (mmm160) REVERT: A8 177 GLU cc_start: 0.7819 (tt0) cc_final: 0.7497 (pt0) REVERT: AE 153 GLU cc_start: 0.7881 (mp0) cc_final: 0.7636 (mm-30) REVERT: AE 232 LYS cc_start: 0.8326 (mmtp) cc_final: 0.7944 (mmtt) REVERT: AE 243 GLU cc_start: 0.7978 (OUTLIER) cc_final: 0.7153 (mm-30) REVERT: AE 315 ARG cc_start: 0.8730 (OUTLIER) cc_final: 0.8086 (ttt180) REVERT: AE 327 THR cc_start: 0.8741 (p) cc_final: 0.8535 (p) REVERT: AF 24 ARG cc_start: 0.7738 (mtt90) cc_final: 0.7292 (mmm160) REVERT: AF 342 ASP cc_start: 0.8526 (m-30) cc_final: 0.8066 (m-30) REVERT: AF 353 GLU cc_start: 0.7666 (mm-30) cc_final: 0.7330 (mt-10) REVERT: AF 368 LEU cc_start: 0.9101 (OUTLIER) cc_final: 0.8898 (mt) REVERT: AK 220 ILE cc_start: 0.9399 (mm) cc_final: 0.9166 (pt) REVERT: AN 65 ILE cc_start: 0.9124 (OUTLIER) cc_final: 0.8771 (pt) REVERT: AN 144 ARG cc_start: 0.7620 (mmm-85) cc_final: 0.6975 (tpp-160) REVERT: AR 139 MET cc_start: 0.8376 (mtp) cc_final: 0.8113 (mtp) REVERT: AR 179 TYR cc_start: 0.8688 (m-10) cc_final: 0.8286 (m-10) REVERT: AR 250 TRP cc_start: 0.8294 (t60) cc_final: 0.7745 (t60) REVERT: AR 262 MET cc_start: 0.7178 (tpp) cc_final: 0.5508 (mtm) REVERT: AT 35 MET cc_start: 0.8219 (tpp) cc_final: 0.7767 (tpp) REVERT: AU 95 SER cc_start: 0.9049 (t) cc_final: 0.8686 (p) REVERT: AU 196 ASP cc_start: 0.7844 (m-30) cc_final: 0.7539 (m-30) REVERT: AV 17 ARG cc_start: 0.8387 (OUTLIER) cc_final: 0.8031 (ptt90) REVERT: AW 95 ARG cc_start: 0.8866 (OUTLIER) cc_final: 0.7086 (ttm170) REVERT: AW 147 ILE cc_start: 0.7945 (OUTLIER) cc_final: 0.7730 (mm) REVERT: AW 180 GLU cc_start: 0.7778 (OUTLIER) cc_final: 0.7543 (pt0) REVERT: AW 237 ASP cc_start: 0.7734 (t0) cc_final: 0.7413 (t0) REVERT: AW 240 MET cc_start: 0.8990 (ttp) cc_final: 0.8540 (ttp) REVERT: AW 248 LEU cc_start: 0.8963 (OUTLIER) cc_final: 0.8625 (pt) REVERT: AW 269 ASP cc_start: 0.7329 (OUTLIER) cc_final: 0.6931 (p0) REVERT: AX 169 LYS cc_start: 0.8857 (OUTLIER) cc_final: 0.7992 (mtpt) REVERT: AY 59 LEU cc_start: 0.9119 (OUTLIER) cc_final: 0.8910 (tp) REVERT: Ae 77 ARG cc_start: 0.7646 (mtp85) cc_final: 0.7216 (mmt180) REVERT: Ae 101 LYS cc_start: 0.9020 (tptt) cc_final: 0.8778 (tptm) REVERT: Ag 176 GLU cc_start: 0.8151 (tt0) cc_final: 0.7695 (tp30) REVERT: Al 60 LEU cc_start: 0.8708 (pp) cc_final: 0.8450 (pp) REVERT: Al 76 SER cc_start: 0.8583 (m) cc_final: 0.8358 (p) REVERT: Al 85 LEU cc_start: 0.9267 (OUTLIER) cc_final: 0.8970 (tp) REVERT: Ao 54 GLN cc_start: 0.8472 (mp10) cc_final: 0.7776 (tt0) REVERT: Ap 104 LYS cc_start: 0.8982 (OUTLIER) cc_final: 0.8747 (mttp) REVERT: Ap 174 LEU cc_start: 0.8799 (OUTLIER) cc_final: 0.8592 (tt) REVERT: Ap 209 ILE cc_start: 0.9219 (OUTLIER) cc_final: 0.8880 (tp) REVERT: Ap 269 ASP cc_start: 0.8664 (t70) cc_final: 0.8340 (t0) REVERT: At 123 LYS cc_start: 0.8164 (mmmm) cc_final: 0.7672 (mmmt) REVERT: Av 183 ARG cc_start: 0.7526 (OUTLIER) cc_final: 0.7028 (mpt-90) REVERT: BA 54 GLU cc_start: 0.7557 (tp30) cc_final: 0.7296 (tp30) REVERT: BA 372 ASP cc_start: 0.7478 (m-30) cc_final: 0.7223 (m-30) REVERT: BB 143 LYS cc_start: 0.8903 (mptt) cc_final: 0.8589 (tptt) REVERT: BB 254 ASP cc_start: 0.8113 (t0) cc_final: 0.7724 (t0) REVERT: BB 428 LEU cc_start: 0.9441 (tp) cc_final: 0.9109 (mm) REVERT: BB 432 HIS cc_start: 0.8597 (m170) cc_final: 0.8307 (m170) REVERT: BD 149 ARG cc_start: 0.7885 (tpp-160) cc_final: 0.7602 (tpp-160) REVERT: BD 170 GLU cc_start: 0.8045 (mp0) cc_final: 0.7539 (mp0) REVERT: BD 317 ASN cc_start: 0.8990 (m-40) cc_final: 0.8584 (m-40) REVERT: BD 468 TRP cc_start: 0.8094 (m100) cc_final: 0.7663 (m-10) REVERT: BD 498 MET cc_start: 0.8898 (ttm) cc_final: 0.8555 (ptm) REVERT: BE 384 HIS cc_start: 0.8401 (OUTLIER) cc_final: 0.6042 (p90) REVERT: BF 188 LEU cc_start: 0.9114 (tp) cc_final: 0.8800 (tp) REVERT: BF 280 ASP cc_start: 0.8696 (t0) cc_final: 0.8435 (t0) REVERT: BF 341 ARG cc_start: 0.8426 (ttp80) cc_final: 0.8003 (ptt180) REVERT: BF 345 LEU cc_start: 0.8964 (OUTLIER) cc_final: 0.8497 (pp) REVERT: BF 355 LEU cc_start: 0.8737 (OUTLIER) cc_final: 0.8485 (mp) REVERT: BH 142 LYS cc_start: 0.8999 (tttm) cc_final: 0.8621 (tptp) REVERT: BI 22 ARG cc_start: 0.7404 (mtt180) cc_final: 0.5556 (tpp80) REVERT: BI 254 ARG cc_start: 0.8115 (mmm-85) cc_final: 0.7277 (mpp-170) REVERT: BJ 192 ARG cc_start: 0.7151 (mtt180) cc_final: 0.6729 (ptt-90) REVERT: BJ 204 ARG cc_start: 0.7099 (mtm180) cc_final: 0.6394 (ttt-90) REVERT: BJ 298 LEU cc_start: 0.9132 (OUTLIER) cc_final: 0.8823 (mm) REVERT: BJ 312 GLN cc_start: 0.8258 (tm-30) cc_final: 0.8013 (tm-30) REVERT: BK 208 MET cc_start: 0.8623 (mtm) cc_final: 0.8348 (mtt) REVERT: BK 224 MET cc_start: 0.8803 (ptm) cc_final: 0.8449 (ptp) REVERT: BL 170 GLU cc_start: 0.7486 (mm-30) cc_final: 0.7206 (mm-30) REVERT: BN 264 ASP cc_start: 0.7684 (OUTLIER) cc_final: 0.6249 (t0) REVERT: BQ 59 GLU cc_start: 0.8299 (tp30) cc_final: 0.8007 (tp30) REVERT: BR 78 ASP cc_start: 0.8683 (p0) cc_final: 0.8071 (p0) REVERT: BR 105 ASN cc_start: 0.9053 (OUTLIER) cc_final: 0.8797 (t0) REVERT: BS 128 MET cc_start: 0.7823 (tmm) cc_final: 0.7330 (tmm) REVERT: BS 154 ARG cc_start: 0.8435 (mtm180) cc_final: 0.8064 (ptt-90) REVERT: BT 25 ASP cc_start: 0.8379 (OUTLIER) cc_final: 0.7864 (p0) REVERT: BT 104 ARG cc_start: 0.9061 (OUTLIER) cc_final: 0.8442 (tpt-90) REVERT: BU 143 LEU cc_start: 0.9018 (mt) cc_final: 0.8660 (tt) REVERT: BU 179 ASP cc_start: 0.8888 (m-30) cc_final: 0.8641 (m-30) REVERT: BW 99 GLN cc_start: 0.8433 (tt0) cc_final: 0.8226 (tt0) REVERT: BX 69 ARG cc_start: 0.5620 (ttm170) cc_final: 0.4423 (mtp85) REVERT: BZ 19 ARG cc_start: 0.9057 (mmm-85) cc_final: 0.8518 (mmm-85) REVERT: BZ 161 ASP cc_start: 0.8796 (p0) cc_final: 0.8508 (p0) REVERT: Ba 49 ARG cc_start: 0.8718 (mtp-110) cc_final: 0.8485 (mtp-110) REVERT: Ba 111 GLU cc_start: 0.7753 (tm-30) cc_final: 0.7393 (tm-30) REVERT: Bb 70 ASN cc_start: 0.8289 (t0) cc_final: 0.7477 (t0) REVERT: Bc 49 VAL cc_start: 0.9536 (p) cc_final: 0.9263 (m) REVERT: Bf 54 GLU cc_start: 0.7533 (mm-30) cc_final: 0.7118 (mp0) REVERT: Bf 68 PHE cc_start: 0.7316 (p90) cc_final: 0.6942 (p90) REVERT: Bg 38 ASN cc_start: 0.8160 (t0) cc_final: 0.7883 (t0) REVERT: Bg 89 ARG cc_start: 0.7193 (mtm180) cc_final: 0.5899 (mmt90) REVERT: Bg 91 ASP cc_start: 0.8614 (t0) cc_final: 0.8243 (t0) REVERT: Bg 92 LYS cc_start: 0.8431 (tttt) cc_final: 0.7652 (mmtm) REVERT: Bh 14 GLU cc_start: 0.7012 (OUTLIER) cc_final: 0.6810 (tt0) REVERT: Bh 50 VAL cc_start: 0.8513 (t) cc_final: 0.8129 (m) REVERT: Bh 72 LYS cc_start: 0.7232 (ttpt) cc_final: 0.6443 (ttmt) REVERT: XB 147 GLU cc_start: 0.7809 (mm-30) cc_final: 0.7593 (mm-30) REVERT: XB 264 MET cc_start: 0.8155 (mmm) cc_final: 0.7793 (mmm) REVERT: XB 307 LEU cc_start: 0.9251 (OUTLIER) cc_final: 0.8920 (tp) REVERT: XB 346 GLU cc_start: 0.7771 (mp0) cc_final: 0.7388 (mp0) REVERT: XC 101 LYS cc_start: 0.8736 (mtpt) cc_final: 0.8390 (mttp) REVERT: XC 515 MET cc_start: 0.8400 (OUTLIER) cc_final: 0.8018 (ttp) REVERT: XD 119 PHE cc_start: 0.8400 (m-80) cc_final: 0.8084 (m-10) REVERT: XD 144 ASN cc_start: 0.8468 (t0) cc_final: 0.8158 (t0) REVERT: XE 107 ASP cc_start: 0.9186 (m-30) cc_final: 0.8953 (t0) REVERT: XE 110 GLU cc_start: 0.8661 (tm-30) cc_final: 0.7932 (tm-30) REVERT: XF 123 LEU cc_start: 0.8845 (mm) cc_final: 0.8571 (tp) REVERT: XF 133 LEU cc_start: 0.9006 (mt) cc_final: 0.8701 (tp) REVERT: XF 134 ARG cc_start: 0.5684 (mtt180) cc_final: 0.5470 (mtt180) REVERT: XF 137 ASP cc_start: 0.8677 (t0) cc_final: 0.8456 (t0) REVERT: XF 157 ASN cc_start: 0.8944 (m-40) cc_final: 0.8457 (m-40) REVERT: XF 160 ASP cc_start: 0.8739 (m-30) cc_final: 0.8407 (m-30) REVERT: XF 161 CYS cc_start: 0.9107 (m) cc_final: 0.8764 (m) REVERT: XF 166 ASP cc_start: 0.8949 (t0) cc_final: 0.7282 (t0) REVERT: XF 216 ARG cc_start: 0.6252 (ptm-80) cc_final: 0.5576 (ptm160) REVERT: XF 310 ILE cc_start: 0.9029 (mm) cc_final: 0.8619 (mm) REVERT: XG 63 ASP cc_start: 0.7934 (t0) cc_final: 0.7707 (t0) REVERT: XH 96 TRP cc_start: 0.8930 (m-90) cc_final: 0.8706 (m-90) REVERT: XI 86 ARG cc_start: 0.8382 (mtp-110) cc_final: 0.8126 (ttm-80) REVERT: XI 261 PHE cc_start: 0.7806 (m-80) cc_final: 0.7365 (m-80) REVERT: XJ 188 THR cc_start: 0.8749 (t) cc_final: 0.8547 (t) REVERT: XJ 210 LEU cc_start: 0.9200 (OUTLIER) cc_final: 0.8978 (tp) REVERT: XJ 255 LYS cc_start: 0.8323 (mmmm) cc_final: 0.7689 (pttp) REVERT: XJ 300 LYS cc_start: 0.8912 (mttt) cc_final: 0.8642 (mmmm) REVERT: XL 68 ARG cc_start: 0.6551 (OUTLIER) cc_final: 0.6172 (tpm170) REVERT: XL 72 ILE cc_start: 0.8058 (OUTLIER) cc_final: 0.7738 (tt) REVERT: XL 96 TRP cc_start: 0.8335 (m-10) cc_final: 0.8002 (m-10) REVERT: XL 246 ASN cc_start: 0.8700 (m-40) cc_final: 0.8404 (m110) REVERT: XL 276 LYS cc_start: 0.8911 (ttmt) cc_final: 0.8682 (ttmm) REVERT: XL 313 VAL cc_start: 0.8862 (OUTLIER) cc_final: 0.8661 (m) REVERT: XL 456 TYR cc_start: 0.8832 (m-80) cc_final: 0.8170 (m-80) REVERT: XL 532 LEU cc_start: 0.9147 (OUTLIER) cc_final: 0.8772 (mt) REVERT: XM 53 GLN cc_start: 0.9145 (mt0) cc_final: 0.8907 (mp10) REVERT: XM 55 CYS cc_start: 0.8616 (m) cc_final: 0.7945 (m) REVERT: XM 63 LYS cc_start: 0.9174 (ttpt) cc_final: 0.8821 (ttmt) REVERT: XM 80 LYS cc_start: 0.9012 (mmmm) cc_final: 0.8518 (ttpt) REVERT: XM 100 MET cc_start: 0.8629 (mtm) cc_final: 0.7622 (mmt) REVERT: XN 294 MET cc_start: 0.8517 (mmm) cc_final: 0.8184 (mmm) REVERT: XN 456 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7382 (mp0) REVERT: XN 470 LYS cc_start: 0.8959 (ttmt) cc_final: 0.8545 (tttm) REVERT: XN 508 ASP cc_start: 0.7262 (t70) cc_final: 0.6697 (t0) REVERT: XN 515 MET cc_start: 0.8710 (mmm) cc_final: 0.8437 (tpp) REVERT: XN 605 MET cc_start: 0.9103 (tpt) cc_final: 0.8696 (tpp) REVERT: XO 102 GLU cc_start: 0.6182 (pt0) cc_final: 0.5600 (tt0) REVERT: XO 153 MET cc_start: 0.7597 (mtt) cc_final: 0.7216 (mtt) REVERT: XO 401 LYS cc_start: 0.9176 (mttt) cc_final: 0.8916 (mtmt) REVERT: XP 154 GLU cc_start: 0.7007 (tp30) cc_final: 0.6794 (mm-30) REVERT: XP 179 MET cc_start: 0.8577 (mtt) cc_final: 0.8204 (mtm) REVERT: XP 229 MET cc_start: 0.8608 (mtm) cc_final: 0.8403 (mtm) REVERT: XQ 125 CYS cc_start: 0.8593 (m) cc_final: 0.8171 (m) REVERT: XQ 131 GLN cc_start: 0.8435 (mp10) cc_final: 0.7939 (mp10) REVERT: XQ 302 MET cc_start: 0.8871 (mtm) cc_final: 0.8350 (mtm) REVERT: XQ 326 PHE cc_start: 0.7717 (m-80) cc_final: 0.7221 (t80) REVERT: XS 25 ARG cc_start: 0.7549 (mmt180) cc_final: 0.6860 (ptt-90) REVERT: XS 91 ASP cc_start: 0.8355 (t70) cc_final: 0.8068 (t70) REVERT: XS 93 TRP cc_start: 0.6916 (t-100) cc_final: 0.6244 (t-100) REVERT: XT 19 LEU cc_start: 0.8829 (mp) cc_final: 0.8575 (mp) REVERT: XT 73 LYS cc_start: 0.8279 (mtmm) cc_final: 0.7482 (mtpp) outliers start: 525 outliers final: 384 residues processed: 2806 average time/residue: 1.3231 time to fit residues: 6443.2236 Evaluate side-chains 2790 residues out of total 14776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 419 poor density : 2371 time to evaluate : 11.308 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A1 residue 10 PHE Chi-restraints excluded: chain A1 residue 89 SER Chi-restraints excluded: chain A1 residue 156 ILE Chi-restraints excluded: chain A1 residue 173 LEU Chi-restraints excluded: chain A1 residue 174 GLN Chi-restraints excluded: chain A1 residue 214 ASP Chi-restraints excluded: chain A2 residue 69 LEU Chi-restraints excluded: chain A2 residue 186 GLU Chi-restraints excluded: chain A2 residue 221 VAL Chi-restraints excluded: chain A3 residue 78 SER Chi-restraints excluded: chain A3 residue 115 ILE Chi-restraints excluded: chain A3 residue 116 VAL Chi-restraints excluded: chain A3 residue 120 VAL Chi-restraints excluded: chain A3 residue 123 LEU Chi-restraints excluded: chain A3 residue 124 ASP Chi-restraints excluded: chain A3 residue 132 VAL Chi-restraints excluded: chain A5 residue 34 GLN Chi-restraints excluded: chain A5 residue 51 MET Chi-restraints excluded: chain A8 residue 42 MET Chi-restraints excluded: chain A8 residue 76 GLU Chi-restraints excluded: chain A8 residue 77 MET Chi-restraints excluded: chain A8 residue 92 MET Chi-restraints excluded: chain A8 residue 152 SER Chi-restraints excluded: chain A8 residue 155 GLU Chi-restraints excluded: chain A8 residue 176 PHE Chi-restraints excluded: chain AE residue 91 THR Chi-restraints excluded: chain AE residue 185 VAL Chi-restraints excluded: chain AE residue 215 VAL Chi-restraints excluded: chain AE residue 243 GLU Chi-restraints excluded: chain AE residue 315 ARG Chi-restraints excluded: chain AE residue 342 THR Chi-restraints excluded: chain AF residue 169 ILE Chi-restraints excluded: chain AF residue 192 ASN Chi-restraints excluded: chain AF residue 273 MET Chi-restraints excluded: chain AF residue 280 THR Chi-restraints excluded: chain AF residue 368 LEU Chi-restraints excluded: chain AF residue 456 SER Chi-restraints excluded: chain AI residue 39 SER Chi-restraints excluded: chain AI residue 102 VAL Chi-restraints excluded: chain AI residue 128 CYS Chi-restraints excluded: chain AI residue 158 THR Chi-restraints excluded: chain AK residue 49 VAL Chi-restraints excluded: chain AK residue 64 THR Chi-restraints excluded: chain AK residue 111 SER Chi-restraints excluded: chain AK residue 115 THR Chi-restraints excluded: chain AK residue 116 ILE Chi-restraints excluded: chain AK residue 150 THR Chi-restraints excluded: chain AN residue 15 VAL Chi-restraints excluded: chain AN residue 42 GLU Chi-restraints excluded: chain AN residue 47 LEU Chi-restraints excluded: chain AN residue 65 ILE Chi-restraints excluded: chain AN residue 143 VAL Chi-restraints excluded: chain AN residue 177 THR Chi-restraints excluded: chain AP residue 45 ARG Chi-restraints excluded: chain AP residue 50 ASP Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 265 GLU Chi-restraints excluded: chain AP residue 282 ARG Chi-restraints excluded: chain AP residue 319 HIS Chi-restraints excluded: chain AR residue 81 ASP Chi-restraints excluded: chain AR residue 85 VAL Chi-restraints excluded: chain AR residue 131 GLU Chi-restraints excluded: chain AR residue 192 ILE Chi-restraints excluded: chain AR residue 195 THR Chi-restraints excluded: chain AT residue 4 THR Chi-restraints excluded: chain AT residue 21 PHE Chi-restraints excluded: chain AT residue 22 SER Chi-restraints excluded: chain AT residue 36 GLU Chi-restraints excluded: chain AT residue 49 THR Chi-restraints excluded: chain AT residue 98 THR Chi-restraints excluded: chain AU residue 34 VAL Chi-restraints excluded: chain AU residue 75 THR Chi-restraints excluded: chain AU residue 135 THR Chi-restraints excluded: chain AU residue 164 SER Chi-restraints excluded: chain AU residue 189 ASN Chi-restraints excluded: chain AV residue 15 ILE Chi-restraints excluded: chain AV residue 17 ARG Chi-restraints excluded: chain AV residue 44 ASP Chi-restraints excluded: chain AV residue 59 ILE Chi-restraints excluded: chain AV residue 157 VAL Chi-restraints excluded: chain AV residue 165 ASP Chi-restraints excluded: chain AV residue 179 THR Chi-restraints excluded: chain AW residue 35 THR Chi-restraints excluded: chain AW residue 69 LEU Chi-restraints excluded: chain AW residue 94 ASP Chi-restraints excluded: chain AW residue 95 ARG Chi-restraints excluded: chain AW residue 138 VAL Chi-restraints excluded: chain AW residue 147 ILE Chi-restraints excluded: chain AW residue 149 ILE Chi-restraints excluded: chain AW residue 180 GLU Chi-restraints excluded: chain AW residue 181 MET Chi-restraints excluded: chain AW residue 248 LEU Chi-restraints excluded: chain AW residue 266 THR Chi-restraints excluded: chain AW residue 269 ASP Chi-restraints excluded: chain AX residue 168 SER Chi-restraints excluded: chain AX residue 169 LYS Chi-restraints excluded: chain AX residue 190 VAL Chi-restraints excluded: chain AX residue 210 ASP Chi-restraints excluded: chain AY residue 59 LEU Chi-restraints excluded: chain AY residue 134 VAL Chi-restraints excluded: chain AY residue 306 ASP Chi-restraints excluded: chain Ae residue 49 SER Chi-restraints excluded: chain Ae residue 56 ASN Chi-restraints excluded: chain Ae residue 83 SER Chi-restraints excluded: chain Ae residue 138 SER Chi-restraints excluded: chain Ae residue 139 VAL Chi-restraints excluded: chain Ae residue 148 ILE Chi-restraints excluded: chain Ae residue 161 LEU Chi-restraints excluded: chain Af residue 118 GLU Chi-restraints excluded: chain Af residue 143 THR Chi-restraints excluded: chain Af residue 144 VAL Chi-restraints excluded: chain Af residue 173 VAL Chi-restraints excluded: chain Ag residue 12 VAL Chi-restraints excluded: chain Ag residue 31 THR Chi-restraints excluded: chain Ag residue 168 CYS Chi-restraints excluded: chain Al residue 68 SER Chi-restraints excluded: chain Al residue 85 LEU Chi-restraints excluded: chain Al residue 180 LEU Chi-restraints excluded: chain Ao residue 48 SER Chi-restraints excluded: chain Ao residue 70 HIS Chi-restraints excluded: chain Ao residue 129 LEU Chi-restraints excluded: chain Ap residue 60 THR Chi-restraints excluded: chain Ap residue 90 ASP Chi-restraints excluded: chain Ap residue 99 GLU Chi-restraints excluded: chain Ap residue 102 THR Chi-restraints excluded: chain Ap residue 104 LYS Chi-restraints excluded: chain Ap residue 174 LEU Chi-restraints excluded: chain Ap residue 176 LEU Chi-restraints excluded: chain Ap residue 203 ASP Chi-restraints excluded: chain Ap residue 209 ILE Chi-restraints excluded: chain Ap residue 293 VAL Chi-restraints excluded: chain At residue 43 ILE Chi-restraints excluded: chain At residue 56 LEU Chi-restraints excluded: chain At residue 81 SER Chi-restraints excluded: chain At residue 94 THR Chi-restraints excluded: chain At residue 126 THR Chi-restraints excluded: chain At residue 142 ASP Chi-restraints excluded: chain At residue 143 THR Chi-restraints excluded: chain Av residue 27 THR Chi-restraints excluded: chain Av residue 49 THR Chi-restraints excluded: chain Av residue 88 VAL Chi-restraints excluded: chain Av residue 183 ARG Chi-restraints excluded: chain Av residue 211 VAL Chi-restraints excluded: chain BA residue 38 LYS Chi-restraints excluded: chain BA residue 63 LEU Chi-restraints excluded: chain BA residue 151 ASP Chi-restraints excluded: chain BA residue 206 ILE Chi-restraints excluded: chain BA residue 236 SER Chi-restraints excluded: chain BA residue 305 VAL Chi-restraints excluded: chain BA residue 363 VAL Chi-restraints excluded: chain BA residue 451 ILE Chi-restraints excluded: chain BA residue 467 LEU Chi-restraints excluded: chain BA residue 603 LEU Chi-restraints excluded: chain BA residue 612 VAL Chi-restraints excluded: chain BA residue 655 LEU Chi-restraints excluded: chain BA residue 664 HIS Chi-restraints excluded: chain BA residue 673 ASP Chi-restraints excluded: chain BA residue 710 LYS Chi-restraints excluded: chain BA residue 749 THR Chi-restraints excluded: chain BB residue 69 THR Chi-restraints excluded: chain BB residue 151 LEU Chi-restraints excluded: chain BB residue 156 TRP Chi-restraints excluded: chain BB residue 169 SER Chi-restraints excluded: chain BB residue 193 ASN Chi-restraints excluded: chain BB residue 199 TRP Chi-restraints excluded: chain BB residue 240 HIS Chi-restraints excluded: chain BB residue 413 LEU Chi-restraints excluded: chain BB residue 414 THR Chi-restraints excluded: chain BD residue 111 CYS Chi-restraints excluded: chain BD residue 121 VAL Chi-restraints excluded: chain BD residue 142 VAL Chi-restraints excluded: chain BD residue 190 ILE Chi-restraints excluded: chain BD residue 198 ASP Chi-restraints excluded: chain BD residue 241 VAL Chi-restraints excluded: chain BD residue 295 LEU Chi-restraints excluded: chain BD residue 329 CYS Chi-restraints excluded: chain BD residue 387 HIS Chi-restraints excluded: chain BD residue 430 THR Chi-restraints excluded: chain BD residue 446 LEU Chi-restraints excluded: chain BD residue 518 VAL Chi-restraints excluded: chain BE residue 89 CYS Chi-restraints excluded: chain BE residue 90 TYR Chi-restraints excluded: chain BE residue 115 VAL Chi-restraints excluded: chain BE residue 240 LEU Chi-restraints excluded: chain BE residue 241 LEU Chi-restraints excluded: chain BE residue 266 LEU Chi-restraints excluded: chain BE residue 314 THR Chi-restraints excluded: chain BE residue 374 VAL Chi-restraints excluded: chain BE residue 378 LEU Chi-restraints excluded: chain BE residue 384 HIS Chi-restraints excluded: chain BE residue 394 LEU Chi-restraints excluded: chain BE residue 410 PHE Chi-restraints excluded: chain BE residue 443 SER Chi-restraints excluded: chain BF residue 31 THR Chi-restraints excluded: chain BF residue 201 SER Chi-restraints excluded: chain BF residue 225 MET Chi-restraints excluded: chain BF residue 316 MET Chi-restraints excluded: chain BF residue 345 LEU Chi-restraints excluded: chain BF residue 350 THR Chi-restraints excluded: chain BF residue 355 LEU Chi-restraints excluded: chain BF residue 410 ASP Chi-restraints excluded: chain BH residue 264 SER Chi-restraints excluded: chain BH residue 280 ILE Chi-restraints excluded: chain BH residue 299 THR Chi-restraints excluded: chain BI residue 34 SER Chi-restraints excluded: chain BI residue 37 THR Chi-restraints excluded: chain BI residue 44 LEU Chi-restraints excluded: chain BI residue 58 GLU Chi-restraints excluded: chain BI residue 67 VAL Chi-restraints excluded: chain BI residue 103 THR Chi-restraints excluded: chain BI residue 108 GLU Chi-restraints excluded: chain BI residue 197 ASP Chi-restraints excluded: chain BI residue 286 SER Chi-restraints excluded: chain BI residue 291 VAL Chi-restraints excluded: chain BI residue 337 VAL Chi-restraints excluded: chain BJ residue 223 THR Chi-restraints excluded: chain BJ residue 256 LEU Chi-restraints excluded: chain BJ residue 262 ASP Chi-restraints excluded: chain BJ residue 298 LEU Chi-restraints excluded: chain BK residue 210 LEU Chi-restraints excluded: chain BK residue 289 SER Chi-restraints excluded: chain BK residue 313 THR Chi-restraints excluded: chain BK residue 358 LEU Chi-restraints excluded: chain BL residue 79 LYS Chi-restraints excluded: chain BL residue 100 ASP Chi-restraints excluded: chain BL residue 143 THR Chi-restraints excluded: chain BL residue 241 ASP Chi-restraints excluded: chain BL residue 290 GLU Chi-restraints excluded: chain BL residue 297 GLU Chi-restraints excluded: chain BN residue 264 ASP Chi-restraints excluded: chain BO residue 79 VAL Chi-restraints excluded: chain BO residue 81 CYS Chi-restraints excluded: chain BO residue 99 ASP Chi-restraints excluded: chain BO residue 115 VAL Chi-restraints excluded: chain BO residue 168 ASP Chi-restraints excluded: chain BO residue 231 ASP Chi-restraints excluded: chain BQ residue 31 VAL Chi-restraints excluded: chain BQ residue 63 SER Chi-restraints excluded: chain BQ residue 143 GLN Chi-restraints excluded: chain BQ residue 172 ASP Chi-restraints excluded: chain BR residue 17 LEU Chi-restraints excluded: chain BR residue 58 THR Chi-restraints excluded: chain BR residue 74 THR Chi-restraints excluded: chain BR residue 81 ILE Chi-restraints excluded: chain BR residue 105 ASN Chi-restraints excluded: chain BS residue 46 THR Chi-restraints excluded: chain BS residue 82 ASP Chi-restraints excluded: chain BS residue 99 VAL Chi-restraints excluded: chain BS residue 106 ILE Chi-restraints excluded: chain BT residue 16 LYS Chi-restraints excluded: chain BT residue 25 ASP Chi-restraints excluded: chain BT residue 37 SER Chi-restraints excluded: chain BT residue 104 ARG Chi-restraints excluded: chain BT residue 165 ILE Chi-restraints excluded: chain BT residue 170 ASP Chi-restraints excluded: chain BU residue 146 LEU Chi-restraints excluded: chain BU residue 169 SER Chi-restraints excluded: chain BW residue 125 CYS Chi-restraints excluded: chain BW residue 156 VAL Chi-restraints excluded: chain BX residue 149 VAL Chi-restraints excluded: chain BZ residue 89 VAL Chi-restraints excluded: chain BZ residue 138 LEU Chi-restraints excluded: chain BZ residue 149 THR Chi-restraints excluded: chain BZ residue 160 LEU Chi-restraints excluded: chain Ba residue 41 ASP Chi-restraints excluded: chain Ba residue 55 SER Chi-restraints excluded: chain Ba residue 65 GLU Chi-restraints excluded: chain Ba residue 93 LYS Chi-restraints excluded: chain Ba residue 138 GLU Chi-restraints excluded: chain Ba residue 140 SER Chi-restraints excluded: chain Bb residue 127 VAL Chi-restraints excluded: chain Bc residue 27 LEU Chi-restraints excluded: chain Bc residue 33 GLN Chi-restraints excluded: chain Bc residue 111 VAL Chi-restraints excluded: chain Bc residue 140 VAL Chi-restraints excluded: chain Bf residue 33 ASP Chi-restraints excluded: chain Bf residue 41 SER Chi-restraints excluded: chain Bf residue 46 VAL Chi-restraints excluded: chain Bf residue 56 LYS Chi-restraints excluded: chain Bf residue 60 PHE Chi-restraints excluded: chain Bg residue 35 LEU Chi-restraints excluded: chain Bh residue 14 GLU Chi-restraints excluded: chain Bh residue 17 VAL Chi-restraints excluded: chain Bh residue 20 SER Chi-restraints excluded: chain Bh residue 73 THR Chi-restraints excluded: chain XA residue 20 SER Chi-restraints excluded: chain XB residue 60 ARG Chi-restraints excluded: chain XB residue 95 THR Chi-restraints excluded: chain XB residue 117 LEU Chi-restraints excluded: chain XB residue 139 THR Chi-restraints excluded: chain XB residue 151 LEU Chi-restraints excluded: chain XB residue 232 MET Chi-restraints excluded: chain XB residue 234 MET Chi-restraints excluded: chain XB residue 262 ASP Chi-restraints excluded: chain XB residue 307 LEU Chi-restraints excluded: chain XB residue 453 LEU Chi-restraints excluded: chain XB residue 542 VAL Chi-restraints excluded: chain XB residue 607 LEU Chi-restraints excluded: chain XB residue 646 ILE Chi-restraints excluded: chain XC residue 78 ASP Chi-restraints excluded: chain XC residue 192 CYS Chi-restraints excluded: chain XC residue 213 ILE Chi-restraints excluded: chain XC residue 258 THR Chi-restraints excluded: chain XC residue 272 PHE Chi-restraints excluded: chain XC residue 301 CYS Chi-restraints excluded: chain XC residue 404 VAL Chi-restraints excluded: chain XC residue 411 MET Chi-restraints excluded: chain XC residue 450 VAL Chi-restraints excluded: chain XC residue 459 VAL Chi-restraints excluded: chain XC residue 515 MET Chi-restraints excluded: chain XC residue 518 SER Chi-restraints excluded: chain XC residue 520 ILE Chi-restraints excluded: chain XC residue 524 ASN Chi-restraints excluded: chain XC residue 583 VAL Chi-restraints excluded: chain XC residue 588 LEU Chi-restraints excluded: chain XD residue 108 VAL Chi-restraints excluded: chain XE residue 99 ASN Chi-restraints excluded: chain XE residue 134 ILE Chi-restraints excluded: chain XF residue 199 THR Chi-restraints excluded: chain XG residue 46 SER Chi-restraints excluded: chain XG residue 59 VAL Chi-restraints excluded: chain XG residue 103 SER Chi-restraints excluded: chain XG residue 150 THR Chi-restraints excluded: chain XH residue 16 VAL Chi-restraints excluded: chain XH residue 88 THR Chi-restraints excluded: chain XH residue 204 TRP Chi-restraints excluded: chain XH residue 227 THR Chi-restraints excluded: chain XH residue 247 ILE Chi-restraints excluded: chain XH residue 305 THR Chi-restraints excluded: chain XH residue 533 ILE Chi-restraints excluded: chain XH residue 542 LEU Chi-restraints excluded: chain XH residue 599 LEU Chi-restraints excluded: chain XH residue 607 VAL Chi-restraints excluded: chain XI residue 82 VAL Chi-restraints excluded: chain XI residue 172 SER Chi-restraints excluded: chain XI residue 243 LEU Chi-restraints excluded: chain XI residue 258 LEU Chi-restraints excluded: chain XI residue 536 SER Chi-restraints excluded: chain XI residue 629 CYS Chi-restraints excluded: chain XI residue 658 ASP Chi-restraints excluded: chain XI residue 665 LEU Chi-restraints excluded: chain XJ residue 210 LEU Chi-restraints excluded: chain XJ residue 224 THR Chi-restraints excluded: chain XJ residue 243 LEU Chi-restraints excluded: chain XJ residue 265 VAL Chi-restraints excluded: chain XJ residue 280 ASN Chi-restraints excluded: chain XJ residue 298 VAL Chi-restraints excluded: chain XJ residue 307 VAL Chi-restraints excluded: chain XL residue 48 LEU Chi-restraints excluded: chain XL residue 68 ARG Chi-restraints excluded: chain XL residue 72 ILE Chi-restraints excluded: chain XL residue 75 ASP Chi-restraints excluded: chain XL residue 82 ASP Chi-restraints excluded: chain XL residue 86 THR Chi-restraints excluded: chain XL residue 146 ILE Chi-restraints excluded: chain XL residue 182 THR Chi-restraints excluded: chain XL residue 248 ILE Chi-restraints excluded: chain XL residue 313 VAL Chi-restraints excluded: chain XL residue 350 CYS Chi-restraints excluded: chain XL residue 416 VAL Chi-restraints excluded: chain XL residue 478 LEU Chi-restraints excluded: chain XL residue 480 LEU Chi-restraints excluded: chain XL residue 517 ILE Chi-restraints excluded: chain XL residue 523 VAL Chi-restraints excluded: chain XL residue 532 LEU Chi-restraints excluded: chain XL residue 572 VAL Chi-restraints excluded: chain XN residue 69 VAL Chi-restraints excluded: chain XN residue 72 VAL Chi-restraints excluded: chain XN residue 80 THR Chi-restraints excluded: chain XN residue 249 CYS Chi-restraints excluded: chain XN residue 263 SER Chi-restraints excluded: chain XN residue 288 ASN Chi-restraints excluded: chain XN residue 290 ILE Chi-restraints excluded: chain XN residue 309 LEU Chi-restraints excluded: chain XN residue 349 ASP Chi-restraints excluded: chain XN residue 368 ILE Chi-restraints excluded: chain XN residue 418 THR Chi-restraints excluded: chain XN residue 419 ILE Chi-restraints excluded: chain XN residue 456 GLU Chi-restraints excluded: chain XN residue 467 VAL Chi-restraints excluded: chain XN residue 468 LEU Chi-restraints excluded: chain XN residue 524 SER Chi-restraints excluded: chain XN residue 528 LYS Chi-restraints excluded: chain XN residue 543 LEU Chi-restraints excluded: chain XN residue 559 THR Chi-restraints excluded: chain XN residue 598 VAL Chi-restraints excluded: chain XN residue 612 LEU Chi-restraints excluded: chain XO residue 128 SER Chi-restraints excluded: chain XO residue 205 ASP Chi-restraints excluded: chain XO residue 323 CYS Chi-restraints excluded: chain XO residue 379 ASP Chi-restraints excluded: chain XO residue 454 LEU Chi-restraints excluded: chain XO residue 495 MET Chi-restraints excluded: chain XP residue 49 LEU Chi-restraints excluded: chain XP residue 119 LEU Chi-restraints excluded: chain XP residue 196 TRP Chi-restraints excluded: chain XP residue 201 VAL Chi-restraints excluded: chain XP residue 205 VAL Chi-restraints excluded: chain XP residue 261 MET Chi-restraints excluded: chain XQ residue 81 ASP Chi-restraints excluded: chain XQ residue 93 LEU Chi-restraints excluded: chain XQ residue 141 LEU Chi-restraints excluded: chain XQ residue 163 ILE Chi-restraints excluded: chain XQ residue 195 LEU Chi-restraints excluded: chain XQ residue 201 PHE Chi-restraints excluded: chain XQ residue 282 HIS Chi-restraints excluded: chain XQ residue 313 THR Chi-restraints excluded: chain XR residue 10 THR Chi-restraints excluded: chain XR residue 18 ILE Chi-restraints excluded: chain XR residue 30 LEU Chi-restraints excluded: chain XR residue 33 THR Chi-restraints excluded: chain XR residue 115 SER Chi-restraints excluded: chain XR residue 117 LEU Chi-restraints excluded: chain XR residue 142 GLN Chi-restraints excluded: chain XS residue 39 LEU Chi-restraints excluded: chain XS residue 45 ILE Chi-restraints excluded: chain XS residue 49 ILE Chi-restraints excluded: chain XS residue 133 LEU Chi-restraints excluded: chain XT residue 79 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1782 random chunks: chunk 1662 optimal weight: 4.9990 chunk 194 optimal weight: 0.9980 chunk 982 optimal weight: 6.9990 chunk 1259 optimal weight: 2.9990 chunk 975 optimal weight: 2.9990 chunk 1451 optimal weight: 2.9990 chunk 962 optimal weight: 0.6980 chunk 1717 optimal weight: 0.9990 chunk 1074 optimal weight: 4.9990 chunk 1047 optimal weight: 3.9990 chunk 792 optimal weight: 5.9990 overall best weight: 1.7386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 135 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 57 GLN ** AF 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 107 GLN ** AK 224 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AU 96 GLN AU 101 GLN AV 177 ASN AY 265 GLN ** Ap 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 178 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BB 107 HIS ** BB 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BB 359 HIS ** BE 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BE 308 GLN ** BF 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BH 102 ASN BH 212 GLN BI 87 GLN BI 315 ASN BI 333 HIS ** BK 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 50 HIS BL 226 HIS ** BL 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 177 GLN BS 69 ASN BT 132 GLN ** BW 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bb 70 ASN Bh 19 ASN ** XA 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XB 612 ASN XD 126 HIS ** XF 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XF 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XG 117 HIS ** XH 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** XH 404 HIS ** XI 251 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** XI 721 GLN XJ 226 ASN ** XL 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** XM 43 HIS ** XO 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XQ 157 GLN XQ 183 ASN ** XQ 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XR 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XR 128 HIS XR 136 ASN XS 192 ASN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8133 moved from start: 0.3123 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.088 161328 Z= 0.335 Angle : 0.589 10.902 222071 Z= 0.298 Chirality : 0.041 0.296 24638 Planarity : 0.005 0.068 26030 Dihedral : 13.933 170.243 30631 Min Nonbonded Distance : 2.044 Molprobity Statistics. All-atom Clashscore : 10.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.80 % Favored : 96.20 % Rotamer: Outliers : 3.83 % Allowed : 14.60 % Favored : 81.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.65 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.89 (0.06), residues: 17133 helix: 1.92 (0.06), residues: 7960 sheet: -0.52 (0.13), residues: 1491 loop : -0.58 (0.07), residues: 7682 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRPBB 199 HIS 0.010 0.001 HISBF 413 PHE 0.027 0.002 PHEXF 197 TYR 0.040 0.002 TYRBb 131 ARG 0.013 0.000 ARGBZ 111 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2970 residues out of total 14776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 566 poor density : 2404 time to evaluate : 12.234 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: A1 108 ILE cc_start: 0.8960 (mt) cc_final: 0.8751 (mt) REVERT: A1 127 MET cc_start: 0.8776 (mmm) cc_final: 0.8539 (mtp) REVERT: A1 217 ARG cc_start: 0.9018 (ttm-80) cc_final: 0.8691 (ttm110) REVERT: A2 60 MET cc_start: 0.8576 (tmm) cc_final: 0.8333 (tmm) REVERT: A2 66 GLU cc_start: 0.7926 (tp30) cc_final: 0.7496 (tp30) REVERT: A2 401 THR cc_start: 0.8412 (p) cc_final: 0.8162 (p) REVERT: A5 65 LYS cc_start: 0.8616 (mtmt) cc_final: 0.8316 (mtpt) REVERT: A8 42 MET cc_start: 0.6300 (OUTLIER) cc_final: 0.6001 (mtt) REVERT: A8 111 ARG cc_start: 0.8512 (mmt-90) cc_final: 0.8300 (mmt-90) REVERT: A8 124 ARG cc_start: 0.7845 (mmm-85) cc_final: 0.7498 (mmm160) REVERT: A8 172 LYS cc_start: 0.8393 (OUTLIER) cc_final: 0.7958 (ttmt) REVERT: A8 177 GLU cc_start: 0.7873 (tt0) cc_final: 0.7624 (pt0) REVERT: AE 232 LYS cc_start: 0.8392 (mmtp) cc_final: 0.8004 (mmtt) REVERT: AE 243 GLU cc_start: 0.8010 (OUTLIER) cc_final: 0.7185 (mm-30) REVERT: AE 315 ARG cc_start: 0.8747 (OUTLIER) cc_final: 0.8073 (ttt180) REVERT: AF 24 ARG cc_start: 0.7787 (mtt90) cc_final: 0.7306 (mmm160) REVERT: AF 240 ASP cc_start: 0.8368 (OUTLIER) cc_final: 0.8052 (p0) REVERT: AF 298 ARG cc_start: 0.8775 (OUTLIER) cc_final: 0.8295 (ptp-170) REVERT: AF 353 GLU cc_start: 0.7742 (mm-30) cc_final: 0.7483 (mt-10) REVERT: AK 220 ILE cc_start: 0.9391 (mm) cc_final: 0.9158 (pt) REVERT: AN 65 ILE cc_start: 0.9062 (OUTLIER) cc_final: 0.8769 (pt) REVERT: AN 77 MET cc_start: 0.8803 (mmm) cc_final: 0.8454 (tpp) REVERT: AN 144 ARG cc_start: 0.7655 (mmm-85) cc_final: 0.6958 (mmt-90) REVERT: AP 58 ASP cc_start: 0.8180 (t0) cc_final: 0.7940 (t0) REVERT: AP 74 THR cc_start: 0.9006 (m) cc_final: 0.8801 (p) REVERT: AR 139 MET cc_start: 0.8409 (mtp) cc_final: 0.8061 (mtp) REVERT: AR 179 TYR cc_start: 0.8745 (m-10) cc_final: 0.8382 (m-10) REVERT: AR 250 TRP cc_start: 0.8352 (t60) cc_final: 0.7760 (t60) REVERT: AU 95 SER cc_start: 0.9064 (t) cc_final: 0.8690 (p) REVERT: AU 196 ASP cc_start: 0.7868 (m-30) cc_final: 0.7535 (m-30) REVERT: AV 17 ARG cc_start: 0.8389 (OUTLIER) cc_final: 0.7992 (ptt90) REVERT: AW 95 ARG cc_start: 0.8905 (OUTLIER) cc_final: 0.7073 (ttm170) REVERT: AW 147 ILE cc_start: 0.7984 (OUTLIER) cc_final: 0.7763 (mm) REVERT: AW 180 GLU cc_start: 0.7869 (OUTLIER) cc_final: 0.7661 (pt0) REVERT: AW 237 ASP cc_start: 0.7747 (t0) cc_final: 0.7416 (t0) REVERT: AW 240 MET cc_start: 0.9022 (ttp) cc_final: 0.8592 (ttp) REVERT: AW 248 LEU cc_start: 0.8979 (OUTLIER) cc_final: 0.8667 (pt) REVERT: AW 269 ASP cc_start: 0.7283 (OUTLIER) cc_final: 0.6870 (p0) REVERT: AX 169 LYS cc_start: 0.8865 (OUTLIER) cc_final: 0.8030 (mtpt) REVERT: AY 59 LEU cc_start: 0.9133 (OUTLIER) cc_final: 0.8927 (tp) REVERT: Ae 77 ARG cc_start: 0.7632 (mtp85) cc_final: 0.7198 (mmt180) REVERT: Ae 101 LYS cc_start: 0.9012 (tptt) cc_final: 0.8767 (tptm) REVERT: Al 76 SER cc_start: 0.8606 (m) cc_final: 0.8390 (p) REVERT: Al 81 GLU cc_start: 0.7916 (mm-30) cc_final: 0.7422 (mm-30) REVERT: Al 85 LEU cc_start: 0.9247 (OUTLIER) cc_final: 0.9000 (tp) REVERT: Ao 54 GLN cc_start: 0.8502 (mp10) cc_final: 0.7833 (tt0) REVERT: Ap 104 LYS cc_start: 0.9036 (OUTLIER) cc_final: 0.8794 (mttp) REVERT: Ap 165 VAL cc_start: 0.8946 (OUTLIER) cc_final: 0.8538 (m) REVERT: Ap 174 LEU cc_start: 0.8857 (OUTLIER) cc_final: 0.8622 (tt) REVERT: Ap 209 ILE cc_start: 0.9230 (OUTLIER) cc_final: 0.8909 (tp) REVERT: Ap 269 ASP cc_start: 0.8670 (t70) cc_final: 0.8349 (t0) REVERT: At 39 GLU cc_start: 0.7677 (mt-10) cc_final: 0.7453 (mp0) REVERT: Av 183 ARG cc_start: 0.7536 (OUTLIER) cc_final: 0.7163 (mpt-90) REVERT: BA 54 GLU cc_start: 0.7662 (tp30) cc_final: 0.7402 (tp30) REVERT: BA 372 ASP cc_start: 0.7485 (m-30) cc_final: 0.7211 (m-30) REVERT: BB 143 LYS cc_start: 0.8920 (mptt) cc_final: 0.8613 (tptt) REVERT: BB 177 MET cc_start: 0.8210 (mmt) cc_final: 0.7712 (mmt) REVERT: BB 242 GLN cc_start: 0.8546 (mt0) cc_final: 0.8256 (mt0) REVERT: BB 254 ASP cc_start: 0.8113 (t0) cc_final: 0.7718 (t0) REVERT: BB 412 CYS cc_start: 0.8011 (p) cc_final: 0.7670 (p) REVERT: BB 428 LEU cc_start: 0.9418 (tp) cc_final: 0.9104 (mm) REVERT: BB 432 HIS cc_start: 0.8606 (m170) cc_final: 0.8316 (m170) REVERT: BD 170 GLU cc_start: 0.8081 (mp0) cc_final: 0.7574 (mp0) REVERT: BD 317 ASN cc_start: 0.8985 (m-40) cc_final: 0.8585 (m-40) REVERT: BD 468 TRP cc_start: 0.8142 (m100) cc_final: 0.7731 (m-10) REVERT: BD 498 MET cc_start: 0.8900 (ttm) cc_final: 0.8547 (ptm) REVERT: BE 384 HIS cc_start: 0.8411 (OUTLIER) cc_final: 0.5945 (p90) REVERT: BF 188 LEU cc_start: 0.9164 (tp) cc_final: 0.8848 (tp) REVERT: BF 280 ASP cc_start: 0.8711 (t0) cc_final: 0.8440 (t0) REVERT: BF 345 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8735 (pp) REVERT: BF 355 LEU cc_start: 0.8754 (OUTLIER) cc_final: 0.8524 (mp) REVERT: BH 142 LYS cc_start: 0.9053 (tttm) cc_final: 0.8666 (tptp) REVERT: BI 22 ARG cc_start: 0.7489 (mtt180) cc_final: 0.5583 (tpp80) REVERT: BJ 192 ARG cc_start: 0.7243 (mtt180) cc_final: 0.6748 (ptt-90) REVERT: BJ 204 ARG cc_start: 0.7098 (mtm180) cc_final: 0.6457 (mtp180) REVERT: BJ 298 LEU cc_start: 0.9154 (OUTLIER) cc_final: 0.8819 (mm) REVERT: BJ 312 GLN cc_start: 0.8291 (tm-30) cc_final: 0.8034 (tm-30) REVERT: BK 208 MET cc_start: 0.8629 (mtm) cc_final: 0.8348 (mtt) REVERT: BK 224 MET cc_start: 0.8822 (ptm) cc_final: 0.8506 (ptp) REVERT: BL 97 HIS cc_start: 0.7043 (t-90) cc_final: 0.6801 (t-90) REVERT: BN 211 MET cc_start: 0.2675 (tpt) cc_final: 0.1988 (tpt) REVERT: BN 264 ASP cc_start: 0.7800 (OUTLIER) cc_final: 0.6394 (t0) REVERT: BR 78 ASP cc_start: 0.8714 (p0) cc_final: 0.8102 (p0) REVERT: BR 105 ASN cc_start: 0.9079 (OUTLIER) cc_final: 0.8786 (t0) REVERT: BS 128 MET cc_start: 0.7856 (tmm) cc_final: 0.7404 (tmm) REVERT: BT 104 ARG cc_start: 0.9101 (OUTLIER) cc_final: 0.8501 (tpt-90) REVERT: BT 117 GLU cc_start: 0.7804 (mm-30) cc_final: 0.7263 (mm-30) REVERT: BU 143 LEU cc_start: 0.9028 (mt) cc_final: 0.8659 (tt) REVERT: BU 179 ASP cc_start: 0.8890 (m-30) cc_final: 0.8676 (m-30) REVERT: BX 69 ARG cc_start: 0.5674 (ttm170) cc_final: 0.4461 (mtp85) REVERT: BZ 19 ARG cc_start: 0.9073 (mmm-85) cc_final: 0.8555 (mmm-85) REVERT: BZ 29 LYS cc_start: 0.9050 (mtmt) cc_final: 0.8823 (mtmm) REVERT: BZ 161 ASP cc_start: 0.8814 (p0) cc_final: 0.8484 (p0) REVERT: Ba 49 ARG cc_start: 0.8734 (mtp-110) cc_final: 0.8487 (mtp-110) REVERT: Ba 111 GLU cc_start: 0.7809 (tm-30) cc_final: 0.7438 (tm-30) REVERT: Bc 49 VAL cc_start: 0.9560 (p) cc_final: 0.9255 (m) REVERT: Bf 54 GLU cc_start: 0.7676 (mm-30) cc_final: 0.7275 (mp0) REVERT: Bf 60 PHE cc_start: 0.8000 (OUTLIER) cc_final: 0.7359 (t80) REVERT: Bf 68 PHE cc_start: 0.7364 (p90) cc_final: 0.7052 (p90) REVERT: Bg 38 ASN cc_start: 0.8157 (t0) cc_final: 0.7895 (t0) REVERT: Bg 89 ARG cc_start: 0.7379 (mtm180) cc_final: 0.5903 (mmt90) REVERT: Bg 91 ASP cc_start: 0.8547 (t0) cc_final: 0.8275 (t0) REVERT: Bg 92 LYS cc_start: 0.8441 (tttt) cc_final: 0.7684 (mmtm) REVERT: Bh 14 GLU cc_start: 0.7107 (OUTLIER) cc_final: 0.6895 (tt0) REVERT: Bh 49 MET cc_start: 0.8375 (ppp) cc_final: 0.7814 (ptt) REVERT: Bh 50 VAL cc_start: 0.8554 (t) cc_final: 0.8225 (m) REVERT: Bh 72 LYS cc_start: 0.7235 (ttpt) cc_final: 0.6462 (ttmt) REVERT: XB 147 GLU cc_start: 0.7830 (mm-30) cc_final: 0.7616 (mm-30) REVERT: XB 264 MET cc_start: 0.8276 (mmm) cc_final: 0.7954 (mmm) REVERT: XB 307 LEU cc_start: 0.9284 (OUTLIER) cc_final: 0.8967 (tp) REVERT: XB 346 GLU cc_start: 0.7809 (mp0) cc_final: 0.7373 (mp0) REVERT: XB 446 LYS cc_start: 0.8603 (mptt) cc_final: 0.8337 (mptt) REVERT: XC 101 LYS cc_start: 0.8747 (mtpt) cc_final: 0.8398 (mttp) REVERT: XC 515 MET cc_start: 0.8445 (OUTLIER) cc_final: 0.8066 (ttp) REVERT: XD 119 PHE cc_start: 0.8309 (m-80) cc_final: 0.7533 (m-10) REVERT: XD 144 ASN cc_start: 0.8500 (t0) cc_final: 0.8236 (t0) REVERT: XE 71 ASP cc_start: 0.8238 (t0) cc_final: 0.7940 (t0) REVERT: XE 110 GLU cc_start: 0.8658 (tm-30) cc_final: 0.7901 (tm-30) REVERT: XF 123 LEU cc_start: 0.8847 (mm) cc_final: 0.8560 (tp) REVERT: XF 133 LEU cc_start: 0.9048 (mt) cc_final: 0.8753 (tp) REVERT: XF 134 ARG cc_start: 0.5655 (mtt180) cc_final: 0.5436 (mtt180) REVERT: XF 137 ASP cc_start: 0.8699 (t0) cc_final: 0.8494 (t0) REVERT: XF 157 ASN cc_start: 0.8981 (m-40) cc_final: 0.8525 (m-40) REVERT: XF 160 ASP cc_start: 0.8779 (m-30) cc_final: 0.8359 (m-30) REVERT: XF 161 CYS cc_start: 0.9097 (m) cc_final: 0.8780 (m) REVERT: XF 166 ASP cc_start: 0.8968 (t0) cc_final: 0.7289 (t0) REVERT: XF 216 ARG cc_start: 0.6311 (ptm-80) cc_final: 0.5563 (ptm160) REVERT: XF 310 ILE cc_start: 0.9069 (mm) cc_final: 0.8646 (mm) REVERT: XI 86 ARG cc_start: 0.8404 (mtp-110) cc_final: 0.8147 (ttm-80) REVERT: XI 261 PHE cc_start: 0.7804 (m-80) cc_final: 0.7371 (m-80) REVERT: XJ 210 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.9032 (tp) REVERT: XJ 255 LYS cc_start: 0.8342 (mmmm) cc_final: 0.7790 (pttp) REVERT: XJ 300 LYS cc_start: 0.8922 (mttt) cc_final: 0.8510 (mtpp) REVERT: XL 68 ARG cc_start: 0.6596 (OUTLIER) cc_final: 0.6137 (tpm170) REVERT: XL 72 ILE cc_start: 0.8138 (OUTLIER) cc_final: 0.7794 (tt) REVERT: XL 96 TRP cc_start: 0.8368 (m-10) cc_final: 0.8019 (m-10) REVERT: XL 232 GLU cc_start: 0.6824 (pt0) cc_final: 0.6471 (pt0) REVERT: XL 313 VAL cc_start: 0.8870 (OUTLIER) cc_final: 0.8667 (m) REVERT: XL 456 TYR cc_start: 0.8828 (m-80) cc_final: 0.8227 (m-80) REVERT: XL 532 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8782 (mt) REVERT: XM 53 GLN cc_start: 0.9167 (mt0) cc_final: 0.8921 (mp10) REVERT: XM 55 CYS cc_start: 0.8641 (m) cc_final: 0.7951 (m) REVERT: XM 80 LYS cc_start: 0.9037 (mmmm) cc_final: 0.8521 (ttpt) REVERT: XM 100 MET cc_start: 0.8672 (mtm) cc_final: 0.7649 (mmt) REVERT: XN 456 GLU cc_start: 0.8055 (OUTLIER) cc_final: 0.7375 (mp0) REVERT: XN 470 LYS cc_start: 0.9043 (ttmt) cc_final: 0.8649 (tttm) REVERT: XN 508 ASP cc_start: 0.7345 (t70) cc_final: 0.6780 (t0) REVERT: XN 605 MET cc_start: 0.9170 (tpt) cc_final: 0.8656 (tpp) REVERT: XO 102 GLU cc_start: 0.6257 (pt0) cc_final: 0.5627 (tt0) REVERT: XO 153 MET cc_start: 0.7641 (mtt) cc_final: 0.7172 (mtt) REVERT: XO 211 ASN cc_start: 0.6762 (OUTLIER) cc_final: 0.6552 (m110) REVERT: XO 401 LYS cc_start: 0.9224 (mttt) cc_final: 0.8978 (mtmt) REVERT: XP 154 GLU cc_start: 0.7070 (tp30) cc_final: 0.6846 (mm-30) REVERT: XP 229 MET cc_start: 0.8628 (mtm) cc_final: 0.8425 (mtm) REVERT: XQ 131 GLN cc_start: 0.8447 (mp10) cc_final: 0.7942 (mp10) REVERT: XQ 302 MET cc_start: 0.8909 (mtm) cc_final: 0.8341 (mtt) REVERT: XQ 326 PHE cc_start: 0.7747 (m-80) cc_final: 0.7259 (t80) REVERT: XR 3 PRO cc_start: 0.8297 (Cg_exo) cc_final: 0.8009 (Cg_endo) REVERT: XS 25 ARG cc_start: 0.7601 (mmt180) cc_final: 0.6912 (ptt-90) REVERT: XS 91 ASP cc_start: 0.8374 (t70) cc_final: 0.8086 (t70) REVERT: XS 93 TRP cc_start: 0.6926 (t-100) cc_final: 0.6259 (t-100) REVERT: XT 19 LEU cc_start: 0.8854 (mp) cc_final: 0.8595 (mp) REVERT: XT 38 ASP cc_start: 0.7304 (OUTLIER) cc_final: 0.7011 (m-30) REVERT: XT 73 LYS cc_start: 0.8339 (mtmm) cc_final: 0.7528 (mtpp) outliers start: 566 outliers final: 439 residues processed: 2776 average time/residue: 1.3156 time to fit residues: 6349.6063 Evaluate side-chains 2826 residues out of total 14776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 479 poor density : 2347 time to evaluate : 12.074 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A1 residue 10 PHE Chi-restraints excluded: chain A1 residue 89 SER Chi-restraints excluded: chain A1 residue 92 VAL Chi-restraints excluded: chain A1 residue 156 ILE Chi-restraints excluded: chain A1 residue 173 LEU Chi-restraints excluded: chain A1 residue 174 GLN Chi-restraints excluded: chain A1 residue 214 ASP Chi-restraints excluded: chain A2 residue 69 LEU Chi-restraints excluded: chain A2 residue 88 ASP Chi-restraints excluded: chain A2 residue 112 ILE Chi-restraints excluded: chain A2 residue 186 GLU Chi-restraints excluded: chain A2 residue 221 VAL Chi-restraints excluded: chain A2 residue 366 VAL Chi-restraints excluded: chain A3 residue 78 SER Chi-restraints excluded: chain A3 residue 115 ILE Chi-restraints excluded: chain A3 residue 116 VAL Chi-restraints excluded: chain A3 residue 120 VAL Chi-restraints excluded: chain A3 residue 123 LEU Chi-restraints excluded: chain A3 residue 124 ASP Chi-restraints excluded: chain A3 residue 132 VAL Chi-restraints excluded: chain A3 residue 189 GLU Chi-restraints excluded: chain A5 residue 34 GLN Chi-restraints excluded: chain A5 residue 51 MET Chi-restraints excluded: chain A8 residue 42 MET Chi-restraints excluded: chain A8 residue 76 GLU Chi-restraints excluded: chain A8 residue 77 MET Chi-restraints excluded: chain A8 residue 92 MET Chi-restraints excluded: chain A8 residue 143 THR Chi-restraints excluded: chain A8 residue 147 ILE Chi-restraints excluded: chain A8 residue 152 SER Chi-restraints excluded: chain A8 residue 155 GLU Chi-restraints excluded: chain A8 residue 172 LYS Chi-restraints excluded: chain A8 residue 176 PHE Chi-restraints excluded: chain A8 residue 181 VAL Chi-restraints excluded: chain AE residue 91 THR Chi-restraints excluded: chain AE residue 185 VAL Chi-restraints excluded: chain AE residue 215 VAL Chi-restraints excluded: chain AE residue 243 GLU Chi-restraints excluded: chain AE residue 258 VAL Chi-restraints excluded: chain AE residue 297 MET Chi-restraints excluded: chain AE residue 315 ARG Chi-restraints excluded: chain AE residue 342 THR Chi-restraints excluded: chain AF residue 169 ILE Chi-restraints excluded: chain AF residue 192 ASN Chi-restraints excluded: chain AF residue 196 THR Chi-restraints excluded: chain AF residue 240 ASP Chi-restraints excluded: chain AF residue 273 MET Chi-restraints excluded: chain AF residue 280 THR Chi-restraints excluded: chain AF residue 298 ARG Chi-restraints excluded: chain AF residue 368 LEU Chi-restraints excluded: chain AF residue 456 SER Chi-restraints excluded: chain AI residue 39 SER Chi-restraints excluded: chain AI residue 102 VAL Chi-restraints excluded: chain AI residue 107 GLN Chi-restraints excluded: chain AI residue 128 CYS Chi-restraints excluded: chain AI residue 139 VAL Chi-restraints excluded: chain AI residue 160 GLU Chi-restraints excluded: chain AK residue 49 VAL Chi-restraints excluded: chain AK residue 64 THR Chi-restraints excluded: chain AK residue 111 SER Chi-restraints excluded: chain AK residue 115 THR Chi-restraints excluded: chain AK residue 116 ILE Chi-restraints excluded: chain AK residue 150 THR Chi-restraints excluded: chain AN residue 15 VAL Chi-restraints excluded: chain AN residue 42 GLU Chi-restraints excluded: chain AN residue 47 LEU Chi-restraints excluded: chain AN residue 65 ILE Chi-restraints excluded: chain AN residue 143 VAL Chi-restraints excluded: chain AN residue 177 THR Chi-restraints excluded: chain AP residue 45 ARG Chi-restraints excluded: chain AP residue 50 ASP Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 127 SER Chi-restraints excluded: chain AP residue 282 ARG Chi-restraints excluded: chain AP residue 319 HIS Chi-restraints excluded: chain AR residue 62 SER Chi-restraints excluded: chain AR residue 81 ASP Chi-restraints excluded: chain AR residue 85 VAL Chi-restraints excluded: chain AR residue 131 GLU Chi-restraints excluded: chain AR residue 192 ILE Chi-restraints excluded: chain AR residue 195 THR Chi-restraints excluded: chain AT residue 4 THR Chi-restraints excluded: chain AT residue 21 PHE Chi-restraints excluded: chain AT residue 22 SER Chi-restraints excluded: chain AT residue 32 SER Chi-restraints excluded: chain AT residue 36 GLU Chi-restraints excluded: chain AT residue 49 THR Chi-restraints excluded: chain AT residue 98 THR Chi-restraints excluded: chain AU residue 34 VAL Chi-restraints excluded: chain AU residue 75 THR Chi-restraints excluded: chain AU residue 94 ARG Chi-restraints excluded: chain AU residue 135 THR Chi-restraints excluded: chain AU residue 164 SER Chi-restraints excluded: chain AU residue 189 ASN Chi-restraints excluded: chain AV residue 15 ILE Chi-restraints excluded: chain AV residue 17 ARG Chi-restraints excluded: chain AV residue 24 ASN Chi-restraints excluded: chain AV residue 44 ASP Chi-restraints excluded: chain AV residue 59 ILE Chi-restraints excluded: chain AV residue 122 ILE Chi-restraints excluded: chain AV residue 157 VAL Chi-restraints excluded: chain AV residue 165 ASP Chi-restraints excluded: chain AV residue 179 THR Chi-restraints excluded: chain AW residue 35 THR Chi-restraints excluded: chain AW residue 69 LEU Chi-restraints excluded: chain AW residue 95 ARG Chi-restraints excluded: chain AW residue 138 VAL Chi-restraints excluded: chain AW residue 147 ILE Chi-restraints excluded: chain AW residue 149 ILE Chi-restraints excluded: chain AW residue 180 GLU Chi-restraints excluded: chain AW residue 181 MET Chi-restraints excluded: chain AW residue 248 LEU Chi-restraints excluded: chain AW residue 266 THR Chi-restraints excluded: chain AW residue 269 ASP Chi-restraints excluded: chain AX residue 168 SER Chi-restraints excluded: chain AX residue 169 LYS Chi-restraints excluded: chain AX residue 190 VAL Chi-restraints excluded: chain AX residue 210 ASP Chi-restraints excluded: chain AX residue 220 THR Chi-restraints excluded: chain AY residue 59 LEU Chi-restraints excluded: chain AY residue 134 VAL Chi-restraints excluded: chain AY residue 152 VAL Chi-restraints excluded: chain AY residue 306 ASP Chi-restraints excluded: chain Ae residue 49 SER Chi-restraints excluded: chain Ae residue 56 ASN Chi-restraints excluded: chain Ae residue 83 SER Chi-restraints excluded: chain Ae residue 96 GLN Chi-restraints excluded: chain Ae residue 134 VAL Chi-restraints excluded: chain Ae residue 138 SER Chi-restraints excluded: chain Ae residue 139 VAL Chi-restraints excluded: chain Ae residue 148 ILE Chi-restraints excluded: chain Ae residue 161 LEU Chi-restraints excluded: chain Af residue 84 SER Chi-restraints excluded: chain Af residue 133 SER Chi-restraints excluded: chain Af residue 143 THR Chi-restraints excluded: chain Af residue 144 VAL Chi-restraints excluded: chain Af residue 150 SER Chi-restraints excluded: chain Af residue 173 VAL Chi-restraints excluded: chain Ag residue 12 VAL Chi-restraints excluded: chain Ag residue 31 THR Chi-restraints excluded: chain Ag residue 168 CYS Chi-restraints excluded: chain Al residue 68 SER Chi-restraints excluded: chain Al residue 85 LEU Chi-restraints excluded: chain Al residue 180 LEU Chi-restraints excluded: chain Ao residue 48 SER Chi-restraints excluded: chain Ao residue 70 HIS Chi-restraints excluded: chain Ao residue 85 ASP Chi-restraints excluded: chain Ao residue 127 SER Chi-restraints excluded: chain Ao residue 129 LEU Chi-restraints excluded: chain Ap residue 60 THR Chi-restraints excluded: chain Ap residue 90 ASP Chi-restraints excluded: chain Ap residue 99 GLU Chi-restraints excluded: chain Ap residue 102 THR Chi-restraints excluded: chain Ap residue 104 LYS Chi-restraints excluded: chain Ap residue 165 VAL Chi-restraints excluded: chain Ap residue 174 LEU Chi-restraints excluded: chain Ap residue 176 LEU Chi-restraints excluded: chain Ap residue 203 ASP Chi-restraints excluded: chain Ap residue 209 ILE Chi-restraints excluded: chain Ap residue 293 VAL Chi-restraints excluded: chain At residue 28 LYS Chi-restraints excluded: chain At residue 43 ILE Chi-restraints excluded: chain At residue 81 SER Chi-restraints excluded: chain At residue 94 THR Chi-restraints excluded: chain At residue 142 ASP Chi-restraints excluded: chain At residue 143 THR Chi-restraints excluded: chain Av residue 27 THR Chi-restraints excluded: chain Av residue 88 VAL Chi-restraints excluded: chain Av residue 183 ARG Chi-restraints excluded: chain Av residue 211 VAL Chi-restraints excluded: chain BA residue 38 LYS Chi-restraints excluded: chain BA residue 63 LEU Chi-restraints excluded: chain BA residue 151 ASP Chi-restraints excluded: chain BA residue 196 ASP Chi-restraints excluded: chain BA residue 206 ILE Chi-restraints excluded: chain BA residue 236 SER Chi-restraints excluded: chain BA residue 305 VAL Chi-restraints excluded: chain BA residue 363 VAL Chi-restraints excluded: chain BA residue 451 ILE Chi-restraints excluded: chain BA residue 467 LEU Chi-restraints excluded: chain BA residue 525 LEU Chi-restraints excluded: chain BA residue 603 LEU Chi-restraints excluded: chain BA residue 612 VAL Chi-restraints excluded: chain BA residue 655 LEU Chi-restraints excluded: chain BA residue 664 HIS Chi-restraints excluded: chain BA residue 673 ASP Chi-restraints excluded: chain BA residue 710 LYS Chi-restraints excluded: chain BA residue 749 THR Chi-restraints excluded: chain BB residue 69 THR Chi-restraints excluded: chain BB residue 142 THR Chi-restraints excluded: chain BB residue 151 LEU Chi-restraints excluded: chain BB residue 156 TRP Chi-restraints excluded: chain BB residue 169 SER Chi-restraints excluded: chain BB residue 193 ASN Chi-restraints excluded: chain BB residue 199 TRP Chi-restraints excluded: chain BB residue 229 VAL Chi-restraints excluded: chain BB residue 240 HIS Chi-restraints excluded: chain BB residue 413 LEU Chi-restraints excluded: chain BB residue 414 THR Chi-restraints excluded: chain BD residue 111 CYS Chi-restraints excluded: chain BD residue 121 VAL Chi-restraints excluded: chain BD residue 145 TRP Chi-restraints excluded: chain BD residue 190 ILE Chi-restraints excluded: chain BD residue 198 ASP Chi-restraints excluded: chain BD residue 241 VAL Chi-restraints excluded: chain BD residue 295 LEU Chi-restraints excluded: chain BD residue 329 CYS Chi-restraints excluded: chain BD residue 387 HIS Chi-restraints excluded: chain BD residue 430 THR Chi-restraints excluded: chain BD residue 437 THR Chi-restraints excluded: chain BD residue 446 LEU Chi-restraints excluded: chain BD residue 518 VAL Chi-restraints excluded: chain BE residue 28 LEU Chi-restraints excluded: chain BE residue 89 CYS Chi-restraints excluded: chain BE residue 115 VAL Chi-restraints excluded: chain BE residue 266 LEU Chi-restraints excluded: chain BE residue 314 THR Chi-restraints excluded: chain BE residue 374 VAL Chi-restraints excluded: chain BE residue 378 LEU Chi-restraints excluded: chain BE residue 384 HIS Chi-restraints excluded: chain BE residue 394 LEU Chi-restraints excluded: chain BE residue 410 PHE Chi-restraints excluded: chain BE residue 443 SER Chi-restraints excluded: chain BF residue 31 THR Chi-restraints excluded: chain BF residue 201 SER Chi-restraints excluded: chain BF residue 225 MET Chi-restraints excluded: chain BF residue 316 MET Chi-restraints excluded: chain BF residue 345 LEU Chi-restraints excluded: chain BF residue 350 THR Chi-restraints excluded: chain BF residue 355 LEU Chi-restraints excluded: chain BF residue 410 ASP Chi-restraints excluded: chain BH residue 90 PHE Chi-restraints excluded: chain BH residue 108 ILE Chi-restraints excluded: chain BH residue 264 SER Chi-restraints excluded: chain BH residue 280 ILE Chi-restraints excluded: chain BH residue 299 THR Chi-restraints excluded: chain BI residue 34 SER Chi-restraints excluded: chain BI residue 37 THR Chi-restraints excluded: chain BI residue 44 LEU Chi-restraints excluded: chain BI residue 58 GLU Chi-restraints excluded: chain BI residue 67 VAL Chi-restraints excluded: chain BI residue 103 THR Chi-restraints excluded: chain BI residue 108 GLU Chi-restraints excluded: chain BI residue 197 ASP Chi-restraints excluded: chain BI residue 286 SER Chi-restraints excluded: chain BI residue 291 VAL Chi-restraints excluded: chain BI residue 307 ASN Chi-restraints excluded: chain BI residue 337 VAL Chi-restraints excluded: chain BJ residue 209 ILE Chi-restraints excluded: chain BJ residue 223 THR Chi-restraints excluded: chain BJ residue 256 LEU Chi-restraints excluded: chain BJ residue 262 ASP Chi-restraints excluded: chain BJ residue 298 LEU Chi-restraints excluded: chain BK residue 210 LEU Chi-restraints excluded: chain BK residue 289 SER Chi-restraints excluded: chain BK residue 313 THR Chi-restraints excluded: chain BK residue 358 LEU Chi-restraints excluded: chain BL residue 100 ASP Chi-restraints excluded: chain BL residue 143 THR Chi-restraints excluded: chain BL residue 241 ASP Chi-restraints excluded: chain BL residue 290 GLU Chi-restraints excluded: chain BL residue 297 GLU Chi-restraints excluded: chain BN residue 95 ILE Chi-restraints excluded: chain BN residue 177 GLN Chi-restraints excluded: chain BN residue 264 ASP Chi-restraints excluded: chain BO residue 61 THR Chi-restraints excluded: chain BO residue 79 VAL Chi-restraints excluded: chain BO residue 81 CYS Chi-restraints excluded: chain BO residue 99 ASP Chi-restraints excluded: chain BO residue 107 LEU Chi-restraints excluded: chain BO residue 115 VAL Chi-restraints excluded: chain BO residue 168 ASP Chi-restraints excluded: chain BO residue 231 ASP Chi-restraints excluded: chain BO residue 246 THR Chi-restraints excluded: chain BQ residue 31 VAL Chi-restraints excluded: chain BQ residue 63 SER Chi-restraints excluded: chain BQ residue 91 ILE Chi-restraints excluded: chain BQ residue 143 GLN Chi-restraints excluded: chain BQ residue 172 ASP Chi-restraints excluded: chain BR residue 17 LEU Chi-restraints excluded: chain BR residue 58 THR Chi-restraints excluded: chain BR residue 74 THR Chi-restraints excluded: chain BR residue 81 ILE Chi-restraints excluded: chain BR residue 105 ASN Chi-restraints excluded: chain BR residue 201 MET Chi-restraints excluded: chain BS residue 46 THR Chi-restraints excluded: chain BS residue 82 ASP Chi-restraints excluded: chain BS residue 99 VAL Chi-restraints excluded: chain BS residue 106 ILE Chi-restraints excluded: chain BT residue 37 SER Chi-restraints excluded: chain BT residue 49 GLU Chi-restraints excluded: chain BT residue 104 ARG Chi-restraints excluded: chain BT residue 132 GLN Chi-restraints excluded: chain BT residue 165 ILE Chi-restraints excluded: chain BT residue 170 ASP Chi-restraints excluded: chain BU residue 146 LEU Chi-restraints excluded: chain BU residue 169 SER Chi-restraints excluded: chain BW residue 49 VAL Chi-restraints excluded: chain BW residue 125 CYS Chi-restraints excluded: chain BW residue 156 VAL Chi-restraints excluded: chain BX residue 149 VAL Chi-restraints excluded: chain BZ residue 138 LEU Chi-restraints excluded: chain BZ residue 149 THR Chi-restraints excluded: chain BZ residue 160 LEU Chi-restraints excluded: chain Ba residue 41 ASP Chi-restraints excluded: chain Ba residue 55 SER Chi-restraints excluded: chain Ba residue 65 GLU Chi-restraints excluded: chain Ba residue 93 LYS Chi-restraints excluded: chain Ba residue 140 SER Chi-restraints excluded: chain Bb residue 112 LEU Chi-restraints excluded: chain Bb residue 127 VAL Chi-restraints excluded: chain Bc residue 33 GLN Chi-restraints excluded: chain Bc residue 58 VAL Chi-restraints excluded: chain Bc residue 111 VAL Chi-restraints excluded: chain Bc residue 140 VAL Chi-restraints excluded: chain Bf residue 33 ASP Chi-restraints excluded: chain Bf residue 41 SER Chi-restraints excluded: chain Bf residue 46 VAL Chi-restraints excluded: chain Bf residue 56 LYS Chi-restraints excluded: chain Bf residue 60 PHE Chi-restraints excluded: chain Bg residue 35 LEU Chi-restraints excluded: chain Bh residue 14 GLU Chi-restraints excluded: chain Bh residue 17 VAL Chi-restraints excluded: chain Bh residue 20 SER Chi-restraints excluded: chain Bh residue 73 THR Chi-restraints excluded: chain Bh residue 89 SER Chi-restraints excluded: chain XA residue 20 SER Chi-restraints excluded: chain XA residue 156 THR Chi-restraints excluded: chain XB residue 60 ARG Chi-restraints excluded: chain XB residue 95 THR Chi-restraints excluded: chain XB residue 117 LEU Chi-restraints excluded: chain XB residue 139 THR Chi-restraints excluded: chain XB residue 151 LEU Chi-restraints excluded: chain XB residue 232 MET Chi-restraints excluded: chain XB residue 234 MET Chi-restraints excluded: chain XB residue 262 ASP Chi-restraints excluded: chain XB residue 307 LEU Chi-restraints excluded: chain XB residue 453 LEU Chi-restraints excluded: chain XB residue 542 VAL Chi-restraints excluded: chain XB residue 605 LEU Chi-restraints excluded: chain XB residue 607 LEU Chi-restraints excluded: chain XB residue 646 ILE Chi-restraints excluded: chain XC residue 78 ASP Chi-restraints excluded: chain XC residue 192 CYS Chi-restraints excluded: chain XC residue 213 ILE Chi-restraints excluded: chain XC residue 258 THR Chi-restraints excluded: chain XC residue 272 PHE Chi-restraints excluded: chain XC residue 301 CYS Chi-restraints excluded: chain XC residue 359 GLU Chi-restraints excluded: chain XC residue 402 ASN Chi-restraints excluded: chain XC residue 404 VAL Chi-restraints excluded: chain XC residue 411 MET Chi-restraints excluded: chain XC residue 450 VAL Chi-restraints excluded: chain XC residue 459 VAL Chi-restraints excluded: chain XC residue 500 ASN Chi-restraints excluded: chain XC residue 515 MET Chi-restraints excluded: chain XC residue 518 SER Chi-restraints excluded: chain XC residue 520 ILE Chi-restraints excluded: chain XC residue 524 ASN Chi-restraints excluded: chain XC residue 583 VAL Chi-restraints excluded: chain XC residue 588 LEU Chi-restraints excluded: chain XD residue 108 VAL Chi-restraints excluded: chain XE residue 92 THR Chi-restraints excluded: chain XE residue 99 ASN Chi-restraints excluded: chain XE residue 134 ILE Chi-restraints excluded: chain XG residue 46 SER Chi-restraints excluded: chain XG residue 59 VAL Chi-restraints excluded: chain XG residue 103 SER Chi-restraints excluded: chain XG residue 150 THR Chi-restraints excluded: chain XH residue 16 VAL Chi-restraints excluded: chain XH residue 88 THR Chi-restraints excluded: chain XH residue 204 TRP Chi-restraints excluded: chain XH residue 227 THR Chi-restraints excluded: chain XH residue 247 ILE Chi-restraints excluded: chain XH residue 305 THR Chi-restraints excluded: chain XH residue 479 ASP Chi-restraints excluded: chain XH residue 542 LEU Chi-restraints excluded: chain XH residue 607 VAL Chi-restraints excluded: chain XI residue 82 VAL Chi-restraints excluded: chain XI residue 172 SER Chi-restraints excluded: chain XI residue 266 HIS Chi-restraints excluded: chain XI residue 536 SER Chi-restraints excluded: chain XI residue 629 CYS Chi-restraints excluded: chain XI residue 658 ASP Chi-restraints excluded: chain XI residue 665 LEU Chi-restraints excluded: chain XJ residue 210 LEU Chi-restraints excluded: chain XJ residue 224 THR Chi-restraints excluded: chain XJ residue 243 LEU Chi-restraints excluded: chain XJ residue 265 VAL Chi-restraints excluded: chain XJ residue 268 THR Chi-restraints excluded: chain XJ residue 280 ASN Chi-restraints excluded: chain XJ residue 298 VAL Chi-restraints excluded: chain XJ residue 307 VAL Chi-restraints excluded: chain XL residue 48 LEU Chi-restraints excluded: chain XL residue 68 ARG Chi-restraints excluded: chain XL residue 72 ILE Chi-restraints excluded: chain XL residue 75 ASP Chi-restraints excluded: chain XL residue 82 ASP Chi-restraints excluded: chain XL residue 86 THR Chi-restraints excluded: chain XL residue 133 VAL Chi-restraints excluded: chain XL residue 146 ILE Chi-restraints excluded: chain XL residue 182 THR Chi-restraints excluded: chain XL residue 248 ILE Chi-restraints excluded: chain XL residue 313 VAL Chi-restraints excluded: chain XL residue 350 CYS Chi-restraints excluded: chain XL residue 406 ASN Chi-restraints excluded: chain XL residue 416 VAL Chi-restraints excluded: chain XL residue 478 LEU Chi-restraints excluded: chain XL residue 480 LEU Chi-restraints excluded: chain XL residue 517 ILE Chi-restraints excluded: chain XL residue 523 VAL Chi-restraints excluded: chain XL residue 532 LEU Chi-restraints excluded: chain XL residue 572 VAL Chi-restraints excluded: chain XM residue 43 HIS Chi-restraints excluded: chain XM residue 50 THR Chi-restraints excluded: chain XN residue 69 VAL Chi-restraints excluded: chain XN residue 72 VAL Chi-restraints excluded: chain XN residue 80 THR Chi-restraints excluded: chain XN residue 249 CYS Chi-restraints excluded: chain XN residue 263 SER Chi-restraints excluded: chain XN residue 288 ASN Chi-restraints excluded: chain XN residue 290 ILE Chi-restraints excluded: chain XN residue 309 LEU Chi-restraints excluded: chain XN residue 325 ASP Chi-restraints excluded: chain XN residue 349 ASP Chi-restraints excluded: chain XN residue 368 ILE Chi-restraints excluded: chain XN residue 418 THR Chi-restraints excluded: chain XN residue 419 ILE Chi-restraints excluded: chain XN residue 456 GLU Chi-restraints excluded: chain XN residue 467 VAL Chi-restraints excluded: chain XN residue 468 LEU Chi-restraints excluded: chain XN residue 524 SER Chi-restraints excluded: chain XN residue 528 LYS Chi-restraints excluded: chain XN residue 543 LEU Chi-restraints excluded: chain XN residue 559 THR Chi-restraints excluded: chain XN residue 598 VAL Chi-restraints excluded: chain XN residue 612 LEU Chi-restraints excluded: chain XO residue 128 SER Chi-restraints excluded: chain XO residue 205 ASP Chi-restraints excluded: chain XO residue 211 ASN Chi-restraints excluded: chain XO residue 293 VAL Chi-restraints excluded: chain XO residue 323 CYS Chi-restraints excluded: chain XO residue 379 ASP Chi-restraints excluded: chain XO residue 454 LEU Chi-restraints excluded: chain XO residue 495 MET Chi-restraints excluded: chain XP residue 49 LEU Chi-restraints excluded: chain XP residue 119 LEU Chi-restraints excluded: chain XP residue 167 VAL Chi-restraints excluded: chain XP residue 196 TRP Chi-restraints excluded: chain XP residue 201 VAL Chi-restraints excluded: chain XP residue 205 VAL Chi-restraints excluded: chain XP residue 253 THR Chi-restraints excluded: chain XP residue 261 MET Chi-restraints excluded: chain XP residue 286 VAL Chi-restraints excluded: chain XQ residue 81 ASP Chi-restraints excluded: chain XQ residue 93 LEU Chi-restraints excluded: chain XQ residue 141 LEU Chi-restraints excluded: chain XQ residue 163 ILE Chi-restraints excluded: chain XQ residue 195 LEU Chi-restraints excluded: chain XQ residue 201 PHE Chi-restraints excluded: chain XQ residue 235 THR Chi-restraints excluded: chain XQ residue 313 THR Chi-restraints excluded: chain XQ residue 333 LEU Chi-restraints excluded: chain XR residue 10 THR Chi-restraints excluded: chain XR residue 18 ILE Chi-restraints excluded: chain XR residue 30 LEU Chi-restraints excluded: chain XR residue 33 THR Chi-restraints excluded: chain XR residue 105 LEU Chi-restraints excluded: chain XR residue 110 ASN Chi-restraints excluded: chain XR residue 115 SER Chi-restraints excluded: chain XR residue 117 LEU Chi-restraints excluded: chain XR residue 142 GLN Chi-restraints excluded: chain XR residue 148 LEU Chi-restraints excluded: chain XS residue 39 LEU Chi-restraints excluded: chain XS residue 45 ILE Chi-restraints excluded: chain XS residue 49 ILE Chi-restraints excluded: chain XS residue 133 LEU Chi-restraints excluded: chain XT residue 38 ASP Chi-restraints excluded: chain XT residue 79 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1782 random chunks: chunk 1062 optimal weight: 7.9990 chunk 685 optimal weight: 2.9990 chunk 1025 optimal weight: 6.9990 chunk 517 optimal weight: 2.9990 chunk 337 optimal weight: 1.9990 chunk 332 optimal weight: 1.9990 chunk 1091 optimal weight: 2.9990 chunk 1170 optimal weight: 0.9980 chunk 849 optimal weight: 0.9980 chunk 160 optimal weight: 6.9990 chunk 1350 optimal weight: 0.9990 overall best weight: 1.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 135 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 57 GLN ** AF 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 107 GLN ** AK 224 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 140 ASN ** AR 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AU 96 GLN AV 177 ASN AY 147 ASN AY 149 GLN AY 265 GLN ** Ap 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 178 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 290 GLN Av 102 GLN ** Av 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BH 102 ASN BH 212 GLN BI 87 GLN BI 315 ASN BI 333 HIS ** BK 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 50 HIS BL 226 HIS ** BL 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 177 GLN ** BW 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 66 GLN Bb 70 ASN ** Bb 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bh 19 ASN XA 79 GLN XB 612 ASN ** XC 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XD 126 HIS XF 155 HIS ** XF 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XF 233 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** XF 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XG 117 HIS XH 11 HIS XH 404 HIS XJ 226 ASN ** XL 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** XM 43 HIS ** XO 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XQ 183 ASN XQ 282 HIS ** XQ 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XR 128 HIS Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8124 moved from start: 0.3185 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.082 161328 Z= 0.284 Angle : 0.579 16.515 222071 Z= 0.292 Chirality : 0.040 0.289 24638 Planarity : 0.004 0.096 26030 Dihedral : 13.933 170.537 30630 Min Nonbonded Distance : 2.008 Molprobity Statistics. All-atom Clashscore : 11.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.66 % Favored : 96.34 % Rotamer: Outliers : 3.67 % Allowed : 15.04 % Favored : 81.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.65 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.90 (0.06), residues: 17133 helix: 1.92 (0.06), residues: 7948 sheet: -0.52 (0.13), residues: 1468 loop : -0.57 (0.07), residues: 7717 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRPXO 186 HIS 0.010 0.001 HISBF 413 PHE 0.026 0.001 PHEXF 197 TYR 0.046 0.001 TYRBb 131 ARG 0.021 0.000 ARGBS 154 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2951 residues out of total 14776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 543 poor density : 2408 time to evaluate : 10.959 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: A1 108 ILE cc_start: 0.8949 (mt) cc_final: 0.8743 (mt) REVERT: A1 127 MET cc_start: 0.8771 (mmm) cc_final: 0.8559 (mtp) REVERT: A1 217 ARG cc_start: 0.9010 (ttm-80) cc_final: 0.8687 (ttm110) REVERT: A2 66 GLU cc_start: 0.7907 (tp30) cc_final: 0.7492 (tp30) REVERT: A2 401 THR cc_start: 0.8394 (p) cc_final: 0.8149 (p) REVERT: A5 52 GLU cc_start: 0.7432 (tt0) cc_final: 0.7074 (tt0) REVERT: A5 65 LYS cc_start: 0.8646 (mtmt) cc_final: 0.8388 (mtpt) REVERT: A8 42 MET cc_start: 0.6283 (OUTLIER) cc_final: 0.5983 (mtt) REVERT: A8 111 ARG cc_start: 0.8536 (mmt-90) cc_final: 0.8320 (mmt-90) REVERT: A8 124 ARG cc_start: 0.7837 (mmm-85) cc_final: 0.7496 (mmm160) REVERT: A8 172 LYS cc_start: 0.8367 (OUTLIER) cc_final: 0.7947 (ttmt) REVERT: AE 232 LYS cc_start: 0.8386 (mmtp) cc_final: 0.7991 (mmtt) REVERT: AE 243 GLU cc_start: 0.7981 (OUTLIER) cc_final: 0.7156 (mm-30) REVERT: AE 315 ARG cc_start: 0.8726 (OUTLIER) cc_final: 0.8068 (ttt180) REVERT: AF 24 ARG cc_start: 0.7748 (mtt90) cc_final: 0.7289 (mmm160) REVERT: AF 215 ASP cc_start: 0.7736 (t0) cc_final: 0.7505 (t70) REVERT: AF 342 ASP cc_start: 0.8510 (m-30) cc_final: 0.7910 (m-30) REVERT: AF 353 GLU cc_start: 0.7725 (mm-30) cc_final: 0.7498 (mt-10) REVERT: AK 220 ILE cc_start: 0.9399 (mm) cc_final: 0.9169 (pt) REVERT: AN 65 ILE cc_start: 0.9056 (OUTLIER) cc_final: 0.8764 (pt) REVERT: AN 77 MET cc_start: 0.8795 (mmm) cc_final: 0.8444 (tpp) REVERT: AN 144 ARG cc_start: 0.7630 (mmm-85) cc_final: 0.6950 (mmt-90) REVERT: AP 23 MET cc_start: 0.8125 (mmt) cc_final: 0.7808 (mtp) REVERT: AP 58 ASP cc_start: 0.8183 (t0) cc_final: 0.7944 (t0) REVERT: AR 139 MET cc_start: 0.8396 (mtp) cc_final: 0.8045 (mtp) REVERT: AR 179 TYR cc_start: 0.8726 (m-10) cc_final: 0.8347 (m-10) REVERT: AR 250 TRP cc_start: 0.8341 (t60) cc_final: 0.7749 (t60) REVERT: AR 262 MET cc_start: 0.7218 (tpp) cc_final: 0.5523 (mtm) REVERT: AT 35 MET cc_start: 0.8272 (tpp) cc_final: 0.7683 (tpp) REVERT: AU 95 SER cc_start: 0.9065 (t) cc_final: 0.8743 (p) REVERT: AU 196 ASP cc_start: 0.7845 (m-30) cc_final: 0.7510 (m-30) REVERT: AV 17 ARG cc_start: 0.8372 (OUTLIER) cc_final: 0.7989 (ptt90) REVERT: AW 95 ARG cc_start: 0.8898 (OUTLIER) cc_final: 0.7070 (ttm170) REVERT: AW 147 ILE cc_start: 0.8001 (OUTLIER) cc_final: 0.7785 (mm) REVERT: AW 180 GLU cc_start: 0.7898 (OUTLIER) cc_final: 0.7691 (pt0) REVERT: AW 237 ASP cc_start: 0.7732 (t0) cc_final: 0.7428 (t0) REVERT: AW 240 MET cc_start: 0.9010 (ttp) cc_final: 0.8614 (ttp) REVERT: AW 248 LEU cc_start: 0.8960 (OUTLIER) cc_final: 0.8644 (pt) REVERT: AW 269 ASP cc_start: 0.7159 (OUTLIER) cc_final: 0.6767 (p0) REVERT: AX 169 LYS cc_start: 0.8859 (OUTLIER) cc_final: 0.7985 (mtpt) REVERT: AY 59 LEU cc_start: 0.9130 (OUTLIER) cc_final: 0.8928 (tp) REVERT: AY 331 ILE cc_start: 0.9585 (tp) cc_final: 0.9316 (pt) REVERT: Ae 77 ARG cc_start: 0.7623 (mtp85) cc_final: 0.7146 (mmt90) REVERT: Ae 101 LYS cc_start: 0.9003 (tptt) cc_final: 0.8753 (tptm) REVERT: Ag 160 GLN cc_start: 0.8209 (mm110) cc_final: 0.7824 (mp10) REVERT: Al 85 LEU cc_start: 0.9230 (OUTLIER) cc_final: 0.8950 (tp) REVERT: Ao 54 GLN cc_start: 0.8467 (mp10) cc_final: 0.7796 (tt0) REVERT: Ap 104 LYS cc_start: 0.9074 (OUTLIER) cc_final: 0.8816 (mttp) REVERT: Ap 165 VAL cc_start: 0.8953 (OUTLIER) cc_final: 0.8560 (m) REVERT: Ap 174 LEU cc_start: 0.8835 (OUTLIER) cc_final: 0.8614 (tt) REVERT: Ap 209 ILE cc_start: 0.9230 (OUTLIER) cc_final: 0.8908 (tp) REVERT: Ap 269 ASP cc_start: 0.8663 (t70) cc_final: 0.8336 (t0) REVERT: At 39 GLU cc_start: 0.7668 (mt-10) cc_final: 0.7432 (mp0) REVERT: Av 29 MET cc_start: 0.6725 (mmm) cc_final: 0.6440 (mmm) REVERT: Av 183 ARG cc_start: 0.7564 (OUTLIER) cc_final: 0.7097 (mpt-90) REVERT: BA 54 GLU cc_start: 0.7636 (tp30) cc_final: 0.7382 (tp30) REVERT: BA 372 ASP cc_start: 0.7481 (m-30) cc_final: 0.7200 (m-30) REVERT: BA 822 MET cc_start: 0.8225 (mtm) cc_final: 0.8023 (mtm) REVERT: BB 143 LYS cc_start: 0.8929 (mptt) cc_final: 0.8630 (tptt) REVERT: BB 177 MET cc_start: 0.8249 (mmt) cc_final: 0.7789 (mmt) REVERT: BB 178 ASP cc_start: 0.8360 (t70) cc_final: 0.7550 (m-30) REVERT: BB 242 GLN cc_start: 0.8554 (mt0) cc_final: 0.8256 (mt0) REVERT: BB 254 ASP cc_start: 0.8080 (t0) cc_final: 0.7716 (t0) REVERT: BB 428 LEU cc_start: 0.9400 (tp) cc_final: 0.9101 (mm) REVERT: BB 432 HIS cc_start: 0.8623 (m170) cc_final: 0.8331 (m170) REVERT: BD 170 GLU cc_start: 0.8081 (mp0) cc_final: 0.7574 (mp0) REVERT: BD 266 GLU cc_start: 0.8670 (mt-10) cc_final: 0.8387 (mt-10) REVERT: BD 317 ASN cc_start: 0.8982 (m-40) cc_final: 0.8584 (m-40) REVERT: BD 356 ASN cc_start: 0.8182 (OUTLIER) cc_final: 0.7859 (p0) REVERT: BD 468 TRP cc_start: 0.8148 (m100) cc_final: 0.7763 (m-10) REVERT: BD 498 MET cc_start: 0.8901 (ttm) cc_final: 0.8550 (ptm) REVERT: BE 384 HIS cc_start: 0.8435 (OUTLIER) cc_final: 0.6020 (p90) REVERT: BF 188 LEU cc_start: 0.9153 (tp) cc_final: 0.8840 (tp) REVERT: BF 280 ASP cc_start: 0.8697 (t0) cc_final: 0.8417 (t0) REVERT: BF 345 LEU cc_start: 0.9019 (OUTLIER) cc_final: 0.8769 (pp) REVERT: BF 355 LEU cc_start: 0.8751 (OUTLIER) cc_final: 0.8502 (mp) REVERT: BH 142 LYS cc_start: 0.9055 (tttm) cc_final: 0.8752 (tptp) REVERT: BI 22 ARG cc_start: 0.7576 (mtt180) cc_final: 0.5447 (tpp80) REVERT: BJ 192 ARG cc_start: 0.7294 (mtt180) cc_final: 0.6792 (ptt-90) REVERT: BJ 204 ARG cc_start: 0.7082 (mtm180) cc_final: 0.6352 (ttt-90) REVERT: BJ 298 LEU cc_start: 0.9143 (OUTLIER) cc_final: 0.8802 (mm) REVERT: BJ 312 GLN cc_start: 0.8282 (tm-30) cc_final: 0.8013 (tm-30) REVERT: BK 208 MET cc_start: 0.8660 (mtm) cc_final: 0.8380 (mtt) REVERT: BK 224 MET cc_start: 0.8825 (ptm) cc_final: 0.8504 (ptp) REVERT: BL 97 HIS cc_start: 0.6972 (t-90) cc_final: 0.6723 (t-90) REVERT: BN 211 MET cc_start: 0.2951 (tpt) cc_final: 0.1984 (tpt) REVERT: BN 264 ASP cc_start: 0.7813 (OUTLIER) cc_final: 0.6444 (t0) REVERT: BQ 59 GLU cc_start: 0.8410 (tp30) cc_final: 0.8130 (tp30) REVERT: BR 78 ASP cc_start: 0.8699 (p0) cc_final: 0.8082 (p0) REVERT: BR 105 ASN cc_start: 0.9075 (OUTLIER) cc_final: 0.8818 (t0) REVERT: BS 128 MET cc_start: 0.7858 (tmm) cc_final: 0.7412 (tmm) REVERT: BS 154 ARG cc_start: 0.7927 (ptt90) cc_final: 0.7681 (ptt-90) REVERT: BT 104 ARG cc_start: 0.9081 (OUTLIER) cc_final: 0.8478 (tpt-90) REVERT: BT 117 GLU cc_start: 0.7815 (mm-30) cc_final: 0.7212 (mm-30) REVERT: BU 143 LEU cc_start: 0.9005 (mt) cc_final: 0.8656 (tt) REVERT: BU 179 ASP cc_start: 0.8880 (m-30) cc_final: 0.8672 (m-30) REVERT: BX 69 ARG cc_start: 0.5650 (ttm170) cc_final: 0.4441 (mtp85) REVERT: BZ 19 ARG cc_start: 0.9078 (mmm-85) cc_final: 0.8596 (mmm-85) REVERT: BZ 117 LYS cc_start: 0.9284 (OUTLIER) cc_final: 0.9035 (ptmm) REVERT: BZ 161 ASP cc_start: 0.8872 (p0) cc_final: 0.8555 (p0) REVERT: Ba 49 ARG cc_start: 0.8736 (mtp-110) cc_final: 0.8494 (mtp-110) REVERT: Ba 111 GLU cc_start: 0.7794 (tm-30) cc_final: 0.7430 (tm-30) REVERT: Bc 49 VAL cc_start: 0.9559 (p) cc_final: 0.9256 (m) REVERT: Bf 54 GLU cc_start: 0.7581 (mm-30) cc_final: 0.7292 (mp0) REVERT: Bf 60 PHE cc_start: 0.7992 (OUTLIER) cc_final: 0.7360 (t80) REVERT: Bf 68 PHE cc_start: 0.7305 (p90) cc_final: 0.6961 (p90) REVERT: Bg 38 ASN cc_start: 0.8163 (t0) cc_final: 0.7902 (t0) REVERT: Bg 89 ARG cc_start: 0.7504 (mtm180) cc_final: 0.5928 (mmt90) REVERT: Bg 91 ASP cc_start: 0.8639 (t0) cc_final: 0.8346 (t0) REVERT: Bg 92 LYS cc_start: 0.8442 (tttt) cc_final: 0.7680 (mmtm) REVERT: Bh 14 GLU cc_start: 0.7100 (OUTLIER) cc_final: 0.6883 (tt0) REVERT: Bh 50 VAL cc_start: 0.8535 (t) cc_final: 0.8076 (m) REVERT: Bh 72 LYS cc_start: 0.7229 (ttpt) cc_final: 0.6456 (ttmt) REVERT: XB 147 GLU cc_start: 0.7826 (mm-30) cc_final: 0.7613 (mm-30) REVERT: XB 227 GLN cc_start: 0.8228 (OUTLIER) cc_final: 0.7881 (pt0) REVERT: XB 264 MET cc_start: 0.8241 (mmm) cc_final: 0.7930 (mmm) REVERT: XB 307 LEU cc_start: 0.9262 (OUTLIER) cc_final: 0.8933 (tp) REVERT: XB 346 GLU cc_start: 0.7837 (mp0) cc_final: 0.7426 (mp0) REVERT: XC 101 LYS cc_start: 0.8739 (mtpt) cc_final: 0.8388 (mttp) REVERT: XC 515 MET cc_start: 0.8419 (OUTLIER) cc_final: 0.8039 (ttp) REVERT: XD 144 ASN cc_start: 0.8495 (t0) cc_final: 0.8222 (t0) REVERT: XE 107 ASP cc_start: 0.9089 (OUTLIER) cc_final: 0.8644 (t0) REVERT: XF 133 LEU cc_start: 0.9014 (mt) cc_final: 0.8729 (tp) REVERT: XF 134 ARG cc_start: 0.5678 (mtt180) cc_final: 0.5455 (mtt180) REVERT: XF 157 ASN cc_start: 0.8983 (m-40) cc_final: 0.8517 (m-40) REVERT: XF 160 ASP cc_start: 0.8770 (m-30) cc_final: 0.8346 (m-30) REVERT: XF 161 CYS cc_start: 0.9089 (m) cc_final: 0.8776 (m) REVERT: XF 166 ASP cc_start: 0.8916 (t0) cc_final: 0.7167 (t0) REVERT: XF 216 ARG cc_start: 0.6516 (ptm-80) cc_final: 0.5727 (ptm160) REVERT: XF 310 ILE cc_start: 0.9076 (mm) cc_final: 0.8629 (mm) REVERT: XI 86 ARG cc_start: 0.8398 (mtp-110) cc_final: 0.8140 (ttm-80) REVERT: XI 261 PHE cc_start: 0.7948 (m-80) cc_final: 0.7564 (m-80) REVERT: XJ 255 LYS cc_start: 0.8353 (mmmm) cc_final: 0.7720 (pttp) REVERT: XJ 300 LYS cc_start: 0.8907 (mttt) cc_final: 0.8498 (mtpp) REVERT: XL 72 ILE cc_start: 0.8085 (OUTLIER) cc_final: 0.7754 (tt) REVERT: XL 96 TRP cc_start: 0.8362 (m-10) cc_final: 0.7970 (m-10) REVERT: XL 149 ASP cc_start: 0.7958 (p0) cc_final: 0.7663 (p0) REVERT: XL 232 GLU cc_start: 0.6573 (pt0) cc_final: 0.6279 (pt0) REVERT: XL 276 LYS cc_start: 0.8835 (OUTLIER) cc_final: 0.8624 (ttmm) REVERT: XL 456 TYR cc_start: 0.8836 (m-80) cc_final: 0.8228 (m-80) REVERT: XL 532 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8788 (mt) REVERT: XM 34 GLU cc_start: 0.8268 (mm-30) cc_final: 0.8040 (mm-30) REVERT: XM 53 GLN cc_start: 0.9187 (mt0) cc_final: 0.8919 (mp10) REVERT: XM 55 CYS cc_start: 0.8621 (m) cc_final: 0.7926 (m) REVERT: XM 63 LYS cc_start: 0.9167 (ttpt) cc_final: 0.8792 (ttmt) REVERT: XM 80 LYS cc_start: 0.9042 (mmmm) cc_final: 0.8516 (ttpt) REVERT: XM 100 MET cc_start: 0.8588 (mtm) cc_final: 0.7592 (mmt) REVERT: XN 456 GLU cc_start: 0.8040 (OUTLIER) cc_final: 0.7360 (mp0) REVERT: XN 470 LYS cc_start: 0.9027 (ttmt) cc_final: 0.8633 (tttm) REVERT: XN 508 ASP cc_start: 0.7330 (t70) cc_final: 0.6741 (t0) REVERT: XN 605 MET cc_start: 0.9163 (tpt) cc_final: 0.8670 (tpp) REVERT: XO 102 GLU cc_start: 0.6242 (pt0) cc_final: 0.5616 (tt0) REVERT: XO 153 MET cc_start: 0.7622 (mtt) cc_final: 0.7165 (mtt) REVERT: XO 211 ASN cc_start: 0.6749 (OUTLIER) cc_final: 0.6533 (m110) REVERT: XO 401 LYS cc_start: 0.9220 (mttt) cc_final: 0.8974 (mtmt) REVERT: XP 154 GLU cc_start: 0.7050 (tp30) cc_final: 0.6834 (mm-30) REVERT: XP 179 MET cc_start: 0.8613 (mtt) cc_final: 0.8246 (mtm) REVERT: XP 229 MET cc_start: 0.8605 (mtm) cc_final: 0.8259 (mtp) REVERT: XQ 131 GLN cc_start: 0.8446 (mp10) cc_final: 0.7938 (mp10) REVERT: XQ 302 MET cc_start: 0.8922 (mtm) cc_final: 0.8326 (mtt) REVERT: XQ 326 PHE cc_start: 0.7757 (m-80) cc_final: 0.7269 (t80) REVERT: XS 25 ARG cc_start: 0.7579 (mmt180) cc_final: 0.6882 (ptt-90) REVERT: XS 91 ASP cc_start: 0.8369 (t70) cc_final: 0.8084 (t70) REVERT: XS 93 TRP cc_start: 0.6920 (t-100) cc_final: 0.6252 (t-100) REVERT: XT 19 LEU cc_start: 0.8851 (mp) cc_final: 0.8576 (mp) REVERT: XT 38 ASP cc_start: 0.7257 (OUTLIER) cc_final: 0.6975 (m-30) REVERT: XT 73 LYS cc_start: 0.8319 (mtmm) cc_final: 0.7516 (mtpp) outliers start: 543 outliers final: 440 residues processed: 2756 average time/residue: 1.3402 time to fit residues: 6439.2373 Evaluate side-chains 2816 residues out of total 14776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 480 poor density : 2336 time to evaluate : 12.033 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A1 residue 10 PHE Chi-restraints excluded: chain A1 residue 92 VAL Chi-restraints excluded: chain A1 residue 156 ILE Chi-restraints excluded: chain A1 residue 173 LEU Chi-restraints excluded: chain A1 residue 174 GLN Chi-restraints excluded: chain A1 residue 214 ASP Chi-restraints excluded: chain A2 residue 69 LEU Chi-restraints excluded: chain A2 residue 88 ASP Chi-restraints excluded: chain A2 residue 186 GLU Chi-restraints excluded: chain A2 residue 203 LYS Chi-restraints excluded: chain A2 residue 221 VAL Chi-restraints excluded: chain A2 residue 366 VAL Chi-restraints excluded: chain A3 residue 78 SER Chi-restraints excluded: chain A3 residue 115 ILE Chi-restraints excluded: chain A3 residue 116 VAL Chi-restraints excluded: chain A3 residue 120 VAL Chi-restraints excluded: chain A3 residue 123 LEU Chi-restraints excluded: chain A3 residue 124 ASP Chi-restraints excluded: chain A3 residue 132 VAL Chi-restraints excluded: chain A3 residue 189 GLU Chi-restraints excluded: chain A5 residue 51 MET Chi-restraints excluded: chain A8 residue 42 MET Chi-restraints excluded: chain A8 residue 76 GLU Chi-restraints excluded: chain A8 residue 77 MET Chi-restraints excluded: chain A8 residue 92 MET Chi-restraints excluded: chain A8 residue 143 THR Chi-restraints excluded: chain A8 residue 147 ILE Chi-restraints excluded: chain A8 residue 152 SER Chi-restraints excluded: chain A8 residue 155 GLU Chi-restraints excluded: chain A8 residue 172 LYS Chi-restraints excluded: chain A8 residue 176 PHE Chi-restraints excluded: chain AE residue 91 THR Chi-restraints excluded: chain AE residue 185 VAL Chi-restraints excluded: chain AE residue 215 VAL Chi-restraints excluded: chain AE residue 243 GLU Chi-restraints excluded: chain AE residue 258 VAL Chi-restraints excluded: chain AE residue 297 MET Chi-restraints excluded: chain AE residue 315 ARG Chi-restraints excluded: chain AE residue 342 THR Chi-restraints excluded: chain AF residue 169 ILE Chi-restraints excluded: chain AF residue 192 ASN Chi-restraints excluded: chain AF residue 273 MET Chi-restraints excluded: chain AF residue 280 THR Chi-restraints excluded: chain AF residue 368 LEU Chi-restraints excluded: chain AF residue 456 SER Chi-restraints excluded: chain AI residue 39 SER Chi-restraints excluded: chain AI residue 107 GLN Chi-restraints excluded: chain AI residue 128 CYS Chi-restraints excluded: chain AI residue 158 THR Chi-restraints excluded: chain AI residue 160 GLU Chi-restraints excluded: chain AK residue 49 VAL Chi-restraints excluded: chain AK residue 64 THR Chi-restraints excluded: chain AK residue 111 SER Chi-restraints excluded: chain AK residue 115 THR Chi-restraints excluded: chain AK residue 116 ILE Chi-restraints excluded: chain AK residue 150 THR Chi-restraints excluded: chain AN residue 15 VAL Chi-restraints excluded: chain AN residue 42 GLU Chi-restraints excluded: chain AN residue 47 LEU Chi-restraints excluded: chain AN residue 65 ILE Chi-restraints excluded: chain AN residue 92 VAL Chi-restraints excluded: chain AN residue 143 VAL Chi-restraints excluded: chain AN residue 177 THR Chi-restraints excluded: chain AP residue 45 ARG Chi-restraints excluded: chain AP residue 50 ASP Chi-restraints excluded: chain AP residue 52 THR Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 127 SER Chi-restraints excluded: chain AP residue 205 VAL Chi-restraints excluded: chain AP residue 282 ARG Chi-restraints excluded: chain AP residue 319 HIS Chi-restraints excluded: chain AR residue 81 ASP Chi-restraints excluded: chain AR residue 85 VAL Chi-restraints excluded: chain AR residue 131 GLU Chi-restraints excluded: chain AR residue 192 ILE Chi-restraints excluded: chain AR residue 195 THR Chi-restraints excluded: chain AT residue 4 THR Chi-restraints excluded: chain AT residue 21 PHE Chi-restraints excluded: chain AT residue 22 SER Chi-restraints excluded: chain AT residue 32 SER Chi-restraints excluded: chain AT residue 36 GLU Chi-restraints excluded: chain AT residue 49 THR Chi-restraints excluded: chain AT residue 98 THR Chi-restraints excluded: chain AU residue 34 VAL Chi-restraints excluded: chain AU residue 75 THR Chi-restraints excluded: chain AU residue 94 ARG Chi-restraints excluded: chain AU residue 135 THR Chi-restraints excluded: chain AU residue 164 SER Chi-restraints excluded: chain AU residue 189 ASN Chi-restraints excluded: chain AV residue 15 ILE Chi-restraints excluded: chain AV residue 17 ARG Chi-restraints excluded: chain AV residue 24 ASN Chi-restraints excluded: chain AV residue 44 ASP Chi-restraints excluded: chain AV residue 59 ILE Chi-restraints excluded: chain AV residue 157 VAL Chi-restraints excluded: chain AV residue 165 ASP Chi-restraints excluded: chain AV residue 179 THR Chi-restraints excluded: chain AW residue 35 THR Chi-restraints excluded: chain AW residue 69 LEU Chi-restraints excluded: chain AW residue 95 ARG Chi-restraints excluded: chain AW residue 138 VAL Chi-restraints excluded: chain AW residue 147 ILE Chi-restraints excluded: chain AW residue 149 ILE Chi-restraints excluded: chain AW residue 180 GLU Chi-restraints excluded: chain AW residue 181 MET Chi-restraints excluded: chain AW residue 248 LEU Chi-restraints excluded: chain AW residue 266 THR Chi-restraints excluded: chain AW residue 269 ASP Chi-restraints excluded: chain AX residue 168 SER Chi-restraints excluded: chain AX residue 169 LYS Chi-restraints excluded: chain AX residue 190 VAL Chi-restraints excluded: chain AX residue 210 ASP Chi-restraints excluded: chain AX residue 220 THR Chi-restraints excluded: chain AY residue 59 LEU Chi-restraints excluded: chain AY residue 134 VAL Chi-restraints excluded: chain AY residue 149 GLN Chi-restraints excluded: chain AY residue 152 VAL Chi-restraints excluded: chain AY residue 306 ASP Chi-restraints excluded: chain Ae residue 49 SER Chi-restraints excluded: chain Ae residue 56 ASN Chi-restraints excluded: chain Ae residue 83 SER Chi-restraints excluded: chain Ae residue 96 GLN Chi-restraints excluded: chain Ae residue 134 VAL Chi-restraints excluded: chain Ae residue 138 SER Chi-restraints excluded: chain Ae residue 139 VAL Chi-restraints excluded: chain Ae residue 148 ILE Chi-restraints excluded: chain Ae residue 161 LEU Chi-restraints excluded: chain Af residue 48 VAL Chi-restraints excluded: chain Af residue 84 SER Chi-restraints excluded: chain Af residue 118 GLU Chi-restraints excluded: chain Af residue 133 SER Chi-restraints excluded: chain Af residue 143 THR Chi-restraints excluded: chain Af residue 144 VAL Chi-restraints excluded: chain Af residue 150 SER Chi-restraints excluded: chain Af residue 163 THR Chi-restraints excluded: chain Af residue 164 HIS Chi-restraints excluded: chain Ag residue 12 VAL Chi-restraints excluded: chain Ag residue 31 THR Chi-restraints excluded: chain Ag residue 168 CYS Chi-restraints excluded: chain Al residue 68 SER Chi-restraints excluded: chain Al residue 85 LEU Chi-restraints excluded: chain Al residue 180 LEU Chi-restraints excluded: chain Ao residue 48 SER Chi-restraints excluded: chain Ao residue 70 HIS Chi-restraints excluded: chain Ao residue 85 ASP Chi-restraints excluded: chain Ao residue 129 LEU Chi-restraints excluded: chain Ao residue 146 ILE Chi-restraints excluded: chain Ap residue 60 THR Chi-restraints excluded: chain Ap residue 90 ASP Chi-restraints excluded: chain Ap residue 99 GLU Chi-restraints excluded: chain Ap residue 102 THR Chi-restraints excluded: chain Ap residue 104 LYS Chi-restraints excluded: chain Ap residue 165 VAL Chi-restraints excluded: chain Ap residue 174 LEU Chi-restraints excluded: chain Ap residue 176 LEU Chi-restraints excluded: chain Ap residue 203 ASP Chi-restraints excluded: chain Ap residue 209 ILE Chi-restraints excluded: chain Ap residue 293 VAL Chi-restraints excluded: chain At residue 43 ILE Chi-restraints excluded: chain At residue 81 SER Chi-restraints excluded: chain At residue 140 SER Chi-restraints excluded: chain At residue 142 ASP Chi-restraints excluded: chain At residue 143 THR Chi-restraints excluded: chain Av residue 88 VAL Chi-restraints excluded: chain Av residue 183 ARG Chi-restraints excluded: chain Av residue 211 VAL Chi-restraints excluded: chain BA residue 38 LYS Chi-restraints excluded: chain BA residue 63 LEU Chi-restraints excluded: chain BA residue 151 ASP Chi-restraints excluded: chain BA residue 196 ASP Chi-restraints excluded: chain BA residue 206 ILE Chi-restraints excluded: chain BA residue 236 SER Chi-restraints excluded: chain BA residue 305 VAL Chi-restraints excluded: chain BA residue 363 VAL Chi-restraints excluded: chain BA residue 451 ILE Chi-restraints excluded: chain BA residue 467 LEU Chi-restraints excluded: chain BA residue 525 LEU Chi-restraints excluded: chain BA residue 603 LEU Chi-restraints excluded: chain BA residue 612 VAL Chi-restraints excluded: chain BA residue 655 LEU Chi-restraints excluded: chain BA residue 664 HIS Chi-restraints excluded: chain BA residue 673 ASP Chi-restraints excluded: chain BA residue 710 LYS Chi-restraints excluded: chain BA residue 749 THR Chi-restraints excluded: chain BB residue 69 THR Chi-restraints excluded: chain BB residue 110 THR Chi-restraints excluded: chain BB residue 151 LEU Chi-restraints excluded: chain BB residue 156 TRP Chi-restraints excluded: chain BB residue 169 SER Chi-restraints excluded: chain BB residue 193 ASN Chi-restraints excluded: chain BB residue 199 TRP Chi-restraints excluded: chain BB residue 229 VAL Chi-restraints excluded: chain BB residue 240 HIS Chi-restraints excluded: chain BB residue 413 LEU Chi-restraints excluded: chain BB residue 414 THR Chi-restraints excluded: chain BD residue 111 CYS Chi-restraints excluded: chain BD residue 121 VAL Chi-restraints excluded: chain BD residue 145 TRP Chi-restraints excluded: chain BD residue 152 VAL Chi-restraints excluded: chain BD residue 190 ILE Chi-restraints excluded: chain BD residue 198 ASP Chi-restraints excluded: chain BD residue 241 VAL Chi-restraints excluded: chain BD residue 295 LEU Chi-restraints excluded: chain BD residue 329 CYS Chi-restraints excluded: chain BD residue 356 ASN Chi-restraints excluded: chain BD residue 387 HIS Chi-restraints excluded: chain BD residue 430 THR Chi-restraints excluded: chain BD residue 446 LEU Chi-restraints excluded: chain BD residue 518 VAL Chi-restraints excluded: chain BE residue 28 LEU Chi-restraints excluded: chain BE residue 89 CYS Chi-restraints excluded: chain BE residue 115 VAL Chi-restraints excluded: chain BE residue 266 LEU Chi-restraints excluded: chain BE residue 314 THR Chi-restraints excluded: chain BE residue 374 VAL Chi-restraints excluded: chain BE residue 378 LEU Chi-restraints excluded: chain BE residue 384 HIS Chi-restraints excluded: chain BE residue 394 LEU Chi-restraints excluded: chain BE residue 410 PHE Chi-restraints excluded: chain BE residue 443 SER Chi-restraints excluded: chain BF residue 31 THR Chi-restraints excluded: chain BF residue 201 SER Chi-restraints excluded: chain BF residue 225 MET Chi-restraints excluded: chain BF residue 316 MET Chi-restraints excluded: chain BF residue 345 LEU Chi-restraints excluded: chain BF residue 350 THR Chi-restraints excluded: chain BF residue 355 LEU Chi-restraints excluded: chain BF residue 410 ASP Chi-restraints excluded: chain BH residue 90 PHE Chi-restraints excluded: chain BH residue 108 ILE Chi-restraints excluded: chain BH residue 243 LEU Chi-restraints excluded: chain BH residue 264 SER Chi-restraints excluded: chain BH residue 280 ILE Chi-restraints excluded: chain BH residue 299 THR Chi-restraints excluded: chain BI residue 34 SER Chi-restraints excluded: chain BI residue 37 THR Chi-restraints excluded: chain BI residue 44 LEU Chi-restraints excluded: chain BI residue 58 GLU Chi-restraints excluded: chain BI residue 67 VAL Chi-restraints excluded: chain BI residue 103 THR Chi-restraints excluded: chain BI residue 108 GLU Chi-restraints excluded: chain BI residue 197 ASP Chi-restraints excluded: chain BI residue 281 GLN Chi-restraints excluded: chain BI residue 286 SER Chi-restraints excluded: chain BI residue 291 VAL Chi-restraints excluded: chain BI residue 307 ASN Chi-restraints excluded: chain BI residue 337 VAL Chi-restraints excluded: chain BJ residue 223 THR Chi-restraints excluded: chain BJ residue 256 LEU Chi-restraints excluded: chain BJ residue 262 ASP Chi-restraints excluded: chain BJ residue 275 ASP Chi-restraints excluded: chain BJ residue 298 LEU Chi-restraints excluded: chain BK residue 210 LEU Chi-restraints excluded: chain BK residue 289 SER Chi-restraints excluded: chain BK residue 313 THR Chi-restraints excluded: chain BK residue 358 LEU Chi-restraints excluded: chain BL residue 100 ASP Chi-restraints excluded: chain BL residue 143 THR Chi-restraints excluded: chain BL residue 241 ASP Chi-restraints excluded: chain BL residue 290 GLU Chi-restraints excluded: chain BL residue 297 GLU Chi-restraints excluded: chain BN residue 95 ILE Chi-restraints excluded: chain BN residue 264 ASP Chi-restraints excluded: chain BO residue 79 VAL Chi-restraints excluded: chain BO residue 81 CYS Chi-restraints excluded: chain BO residue 99 ASP Chi-restraints excluded: chain BO residue 107 LEU Chi-restraints excluded: chain BO residue 115 VAL Chi-restraints excluded: chain BO residue 231 ASP Chi-restraints excluded: chain BO residue 246 THR Chi-restraints excluded: chain BQ residue 31 VAL Chi-restraints excluded: chain BQ residue 63 SER Chi-restraints excluded: chain BQ residue 143 GLN Chi-restraints excluded: chain BQ residue 172 ASP Chi-restraints excluded: chain BR residue 17 LEU Chi-restraints excluded: chain BR residue 58 THR Chi-restraints excluded: chain BR residue 81 ILE Chi-restraints excluded: chain BR residue 105 ASN Chi-restraints excluded: chain BR residue 199 ASN Chi-restraints excluded: chain BR residue 201 MET Chi-restraints excluded: chain BS residue 46 THR Chi-restraints excluded: chain BS residue 82 ASP Chi-restraints excluded: chain BS residue 99 VAL Chi-restraints excluded: chain BS residue 106 ILE Chi-restraints excluded: chain BT residue 37 SER Chi-restraints excluded: chain BT residue 49 GLU Chi-restraints excluded: chain BT residue 104 ARG Chi-restraints excluded: chain BT residue 170 ASP Chi-restraints excluded: chain BU residue 146 LEU Chi-restraints excluded: chain BU residue 169 SER Chi-restraints excluded: chain BW residue 125 CYS Chi-restraints excluded: chain BW residue 156 VAL Chi-restraints excluded: chain BX residue 149 VAL Chi-restraints excluded: chain BZ residue 89 VAL Chi-restraints excluded: chain BZ residue 117 LYS Chi-restraints excluded: chain BZ residue 138 LEU Chi-restraints excluded: chain BZ residue 149 THR Chi-restraints excluded: chain BZ residue 160 LEU Chi-restraints excluded: chain Ba residue 41 ASP Chi-restraints excluded: chain Ba residue 55 SER Chi-restraints excluded: chain Ba residue 65 GLU Chi-restraints excluded: chain Ba residue 93 LYS Chi-restraints excluded: chain Ba residue 138 GLU Chi-restraints excluded: chain Ba residue 140 SER Chi-restraints excluded: chain Bb residue 112 LEU Chi-restraints excluded: chain Bb residue 127 VAL Chi-restraints excluded: chain Bc residue 28 GLN Chi-restraints excluded: chain Bc residue 33 GLN Chi-restraints excluded: chain Bc residue 83 THR Chi-restraints excluded: chain Bc residue 111 VAL Chi-restraints excluded: chain Bc residue 140 VAL Chi-restraints excluded: chain Bf residue 33 ASP Chi-restraints excluded: chain Bf residue 41 SER Chi-restraints excluded: chain Bf residue 46 VAL Chi-restraints excluded: chain Bf residue 56 LYS Chi-restraints excluded: chain Bf residue 60 PHE Chi-restraints excluded: chain Bg residue 35 LEU Chi-restraints excluded: chain Bh residue 14 GLU Chi-restraints excluded: chain Bh residue 17 VAL Chi-restraints excluded: chain Bh residue 20 SER Chi-restraints excluded: chain Bh residue 73 THR Chi-restraints excluded: chain Bh residue 89 SER Chi-restraints excluded: chain XA residue 20 SER Chi-restraints excluded: chain XA residue 156 THR Chi-restraints excluded: chain XB residue 60 ARG Chi-restraints excluded: chain XB residue 95 THR Chi-restraints excluded: chain XB residue 117 LEU Chi-restraints excluded: chain XB residue 139 THR Chi-restraints excluded: chain XB residue 151 LEU Chi-restraints excluded: chain XB residue 227 GLN Chi-restraints excluded: chain XB residue 232 MET Chi-restraints excluded: chain XB residue 234 MET Chi-restraints excluded: chain XB residue 262 ASP Chi-restraints excluded: chain XB residue 307 LEU Chi-restraints excluded: chain XB residue 453 LEU Chi-restraints excluded: chain XB residue 542 VAL Chi-restraints excluded: chain XB residue 607 LEU Chi-restraints excluded: chain XB residue 646 ILE Chi-restraints excluded: chain XC residue 41 SER Chi-restraints excluded: chain XC residue 78 ASP Chi-restraints excluded: chain XC residue 192 CYS Chi-restraints excluded: chain XC residue 213 ILE Chi-restraints excluded: chain XC residue 258 THR Chi-restraints excluded: chain XC residue 272 PHE Chi-restraints excluded: chain XC residue 301 CYS Chi-restraints excluded: chain XC residue 359 GLU Chi-restraints excluded: chain XC residue 402 ASN Chi-restraints excluded: chain XC residue 404 VAL Chi-restraints excluded: chain XC residue 411 MET Chi-restraints excluded: chain XC residue 450 VAL Chi-restraints excluded: chain XC residue 459 VAL Chi-restraints excluded: chain XC residue 500 ASN Chi-restraints excluded: chain XC residue 515 MET Chi-restraints excluded: chain XC residue 518 SER Chi-restraints excluded: chain XC residue 520 ILE Chi-restraints excluded: chain XC residue 524 ASN Chi-restraints excluded: chain XC residue 583 VAL Chi-restraints excluded: chain XC residue 588 LEU Chi-restraints excluded: chain XD residue 108 VAL Chi-restraints excluded: chain XE residue 92 THR Chi-restraints excluded: chain XE residue 99 ASN Chi-restraints excluded: chain XE residue 107 ASP Chi-restraints excluded: chain XE residue 134 ILE Chi-restraints excluded: chain XE residue 142 SER Chi-restraints excluded: chain XF residue 199 THR Chi-restraints excluded: chain XF residue 228 THR Chi-restraints excluded: chain XG residue 46 SER Chi-restraints excluded: chain XG residue 59 VAL Chi-restraints excluded: chain XG residue 94 VAL Chi-restraints excluded: chain XG residue 103 SER Chi-restraints excluded: chain XG residue 150 THR Chi-restraints excluded: chain XH residue 16 VAL Chi-restraints excluded: chain XH residue 88 THR Chi-restraints excluded: chain XH residue 204 TRP Chi-restraints excluded: chain XH residue 227 THR Chi-restraints excluded: chain XH residue 247 ILE Chi-restraints excluded: chain XH residue 305 THR Chi-restraints excluded: chain XH residue 327 LEU Chi-restraints excluded: chain XH residue 542 LEU Chi-restraints excluded: chain XH residue 607 VAL Chi-restraints excluded: chain XI residue 82 VAL Chi-restraints excluded: chain XI residue 172 SER Chi-restraints excluded: chain XI residue 220 TRP Chi-restraints excluded: chain XI residue 243 LEU Chi-restraints excluded: chain XI residue 266 HIS Chi-restraints excluded: chain XI residue 536 SER Chi-restraints excluded: chain XI residue 554 ASP Chi-restraints excluded: chain XI residue 629 CYS Chi-restraints excluded: chain XI residue 658 ASP Chi-restraints excluded: chain XI residue 665 LEU Chi-restraints excluded: chain XJ residue 224 THR Chi-restraints excluded: chain XJ residue 243 LEU Chi-restraints excluded: chain XJ residue 265 VAL Chi-restraints excluded: chain XJ residue 268 THR Chi-restraints excluded: chain XJ residue 280 ASN Chi-restraints excluded: chain XJ residue 298 VAL Chi-restraints excluded: chain XJ residue 307 VAL Chi-restraints excluded: chain XL residue 48 LEU Chi-restraints excluded: chain XL residue 72 ILE Chi-restraints excluded: chain XL residue 75 ASP Chi-restraints excluded: chain XL residue 82 ASP Chi-restraints excluded: chain XL residue 86 THR Chi-restraints excluded: chain XL residue 133 VAL Chi-restraints excluded: chain XL residue 146 ILE Chi-restraints excluded: chain XL residue 182 THR Chi-restraints excluded: chain XL residue 248 ILE Chi-restraints excluded: chain XL residue 276 LYS Chi-restraints excluded: chain XL residue 350 CYS Chi-restraints excluded: chain XL residue 406 ASN Chi-restraints excluded: chain XL residue 416 VAL Chi-restraints excluded: chain XL residue 478 LEU Chi-restraints excluded: chain XL residue 480 LEU Chi-restraints excluded: chain XL residue 517 ILE Chi-restraints excluded: chain XL residue 523 VAL Chi-restraints excluded: chain XL residue 532 LEU Chi-restraints excluded: chain XL residue 572 VAL Chi-restraints excluded: chain XM residue 42 THR Chi-restraints excluded: chain XM residue 50 THR Chi-restraints excluded: chain XN residue 69 VAL Chi-restraints excluded: chain XN residue 72 VAL Chi-restraints excluded: chain XN residue 80 THR Chi-restraints excluded: chain XN residue 249 CYS Chi-restraints excluded: chain XN residue 263 SER Chi-restraints excluded: chain XN residue 288 ASN Chi-restraints excluded: chain XN residue 290 ILE Chi-restraints excluded: chain XN residue 309 LEU Chi-restraints excluded: chain XN residue 325 ASP Chi-restraints excluded: chain XN residue 349 ASP Chi-restraints excluded: chain XN residue 368 ILE Chi-restraints excluded: chain XN residue 418 THR Chi-restraints excluded: chain XN residue 419 ILE Chi-restraints excluded: chain XN residue 456 GLU Chi-restraints excluded: chain XN residue 467 VAL Chi-restraints excluded: chain XN residue 468 LEU Chi-restraints excluded: chain XN residue 524 SER Chi-restraints excluded: chain XN residue 528 LYS Chi-restraints excluded: chain XN residue 543 LEU Chi-restraints excluded: chain XN residue 559 THR Chi-restraints excluded: chain XN residue 598 VAL Chi-restraints excluded: chain XN residue 612 LEU Chi-restraints excluded: chain XO residue 128 SER Chi-restraints excluded: chain XO residue 205 ASP Chi-restraints excluded: chain XO residue 211 ASN Chi-restraints excluded: chain XO residue 220 ILE Chi-restraints excluded: chain XO residue 323 CYS Chi-restraints excluded: chain XO residue 379 ASP Chi-restraints excluded: chain XO residue 454 LEU Chi-restraints excluded: chain XO residue 495 MET Chi-restraints excluded: chain XP residue 49 LEU Chi-restraints excluded: chain XP residue 119 LEU Chi-restraints excluded: chain XP residue 167 VAL Chi-restraints excluded: chain XP residue 196 TRP Chi-restraints excluded: chain XP residue 201 VAL Chi-restraints excluded: chain XP residue 205 VAL Chi-restraints excluded: chain XP residue 253 THR Chi-restraints excluded: chain XP residue 286 VAL Chi-restraints excluded: chain XQ residue 81 ASP Chi-restraints excluded: chain XQ residue 93 LEU Chi-restraints excluded: chain XQ residue 141 LEU Chi-restraints excluded: chain XQ residue 163 ILE Chi-restraints excluded: chain XQ residue 195 LEU Chi-restraints excluded: chain XQ residue 201 PHE Chi-restraints excluded: chain XQ residue 235 THR Chi-restraints excluded: chain XQ residue 282 HIS Chi-restraints excluded: chain XQ residue 286 CYS Chi-restraints excluded: chain XQ residue 313 THR Chi-restraints excluded: chain XQ residue 333 LEU Chi-restraints excluded: chain XQ residue 336 LEU Chi-restraints excluded: chain XR residue 10 THR Chi-restraints excluded: chain XR residue 18 ILE Chi-restraints excluded: chain XR residue 30 LEU Chi-restraints excluded: chain XR residue 33 THR Chi-restraints excluded: chain XR residue 117 LEU Chi-restraints excluded: chain XR residue 142 GLN Chi-restraints excluded: chain XS residue 39 LEU Chi-restraints excluded: chain XS residue 45 ILE Chi-restraints excluded: chain XS residue 49 ILE Chi-restraints excluded: chain XS residue 133 LEU Chi-restraints excluded: chain XT residue 38 ASP Chi-restraints excluded: chain XT residue 79 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1782 random chunks: chunk 1562 optimal weight: 4.9990 chunk 1645 optimal weight: 0.9980 chunk 1501 optimal weight: 1.9990 chunk 1600 optimal weight: 0.5980 chunk 1644 optimal weight: 0.8980 chunk 963 optimal weight: 0.7980 chunk 697 optimal weight: 0.7980 chunk 1256 optimal weight: 2.9990 chunk 491 optimal weight: 0.7980 chunk 1446 optimal weight: 8.9990 chunk 1513 optimal weight: 4.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 57 GLN ** AF 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 107 GLN ** AK 224 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 140 ASN ** AR 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AU 96 GLN AU 101 GLN AV 177 ASN AY 147 ASN AY 265 GLN ** Ap 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 178 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BH 102 ASN BH 212 GLN BI 87 GLN BI 315 ASN BI 333 HIS ** BK 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 375 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 50 HIS ** BL 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BO 190 ASN ** BO 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BS 69 ASN ** BW 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 36 ASN Bb 70 ASN ** Bb 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bh 19 ASN XB 612 ASN ** XF 233 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** XF 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XG 117 HIS XH 11 HIS XH 404 HIS ** XI 324 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** XI 721 GLN XJ 226 ASN ** XL 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XO 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XQ 183 ASN XQ 282 HIS ** XQ 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XR 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XR 128 HIS Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8096 moved from start: 0.3212 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 161328 Z= 0.202 Angle : 0.559 13.171 222071 Z= 0.282 Chirality : 0.039 0.289 24638 Planarity : 0.004 0.164 26030 Dihedral : 13.880 170.421 30629 Min Nonbonded Distance : 2.001 Molprobity Statistics. All-atom Clashscore : 10.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.55 % Favored : 96.45 % Rotamer: Outliers : 3.34 % Allowed : 15.47 % Favored : 81.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.65 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.98 (0.07), residues: 17133 helix: 1.98 (0.06), residues: 7933 sheet: -0.49 (0.13), residues: 1479 loop : -0.50 (0.07), residues: 7721 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRPXO 186 HIS 0.028 0.001 HISXQ 282 PHE 0.049 0.001 PHEXF 197 TYR 0.040 0.001 TYRAI 185 ARG 0.013 0.000 ARGBR 65 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2939 residues out of total 14776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 493 poor density : 2446 time to evaluate : 12.386 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: A1 127 MET cc_start: 0.8748 (mmm) cc_final: 0.8529 (mtp) REVERT: A1 217 ARG cc_start: 0.8987 (ttm-80) cc_final: 0.8692 (ttm110) REVERT: A2 66 GLU cc_start: 0.7890 (tp30) cc_final: 0.7485 (tp30) REVERT: A2 401 THR cc_start: 0.8425 (p) cc_final: 0.8194 (p) REVERT: A3 80 GLU cc_start: 0.8770 (mp0) cc_final: 0.8516 (mp0) REVERT: A5 52 GLU cc_start: 0.7528 (tt0) cc_final: 0.7254 (tt0) REVERT: A5 65 LYS cc_start: 0.8653 (mtmt) cc_final: 0.8378 (mtpt) REVERT: A8 42 MET cc_start: 0.6194 (OUTLIER) cc_final: 0.5867 (mtt) REVERT: A8 111 ARG cc_start: 0.8549 (mmt-90) cc_final: 0.8293 (mmt-90) REVERT: A8 124 ARG cc_start: 0.7852 (mmm-85) cc_final: 0.7501 (mmm160) REVERT: AE 49 MET cc_start: 0.8247 (tpt) cc_final: 0.7592 (tpt) REVERT: AE 232 LYS cc_start: 0.8356 (mmtp) cc_final: 0.7964 (mmtt) REVERT: AE 243 GLU cc_start: 0.7938 (OUTLIER) cc_final: 0.7127 (mm-30) REVERT: AE 315 ARG cc_start: 0.8622 (OUTLIER) cc_final: 0.8093 (ttt180) REVERT: AF 24 ARG cc_start: 0.7698 (mtt90) cc_final: 0.7233 (mmm160) REVERT: AF 215 ASP cc_start: 0.7658 (t0) cc_final: 0.7428 (t70) REVERT: AF 240 ASP cc_start: 0.8395 (OUTLIER) cc_final: 0.8054 (p0) REVERT: AF 342 ASP cc_start: 0.8434 (m-30) cc_final: 0.7801 (m-30) REVERT: AK 220 ILE cc_start: 0.9390 (mm) cc_final: 0.9167 (pt) REVERT: AN 65 ILE cc_start: 0.9138 (OUTLIER) cc_final: 0.8835 (pt) REVERT: AN 77 MET cc_start: 0.8830 (mmm) cc_final: 0.8438 (tpp) REVERT: AN 144 ARG cc_start: 0.7599 (mmm-85) cc_final: 0.6951 (tpp-160) REVERT: AP 23 MET cc_start: 0.8120 (mmt) cc_final: 0.7826 (mtp) REVERT: AP 58 ASP cc_start: 0.8203 (t0) cc_final: 0.7942 (t0) REVERT: AR 139 MET cc_start: 0.8292 (mtp) cc_final: 0.7950 (mtp) REVERT: AR 179 TYR cc_start: 0.8742 (m-10) cc_final: 0.8373 (m-10) REVERT: AR 250 TRP cc_start: 0.8309 (t60) cc_final: 0.7765 (t60) REVERT: AR 262 MET cc_start: 0.7214 (tpp) cc_final: 0.5469 (mtm) REVERT: AT 35 MET cc_start: 0.8241 (tpp) cc_final: 0.7708 (tpp) REVERT: AT 92 TYR cc_start: 0.9079 (t80) cc_final: 0.8842 (t80) REVERT: AU 95 SER cc_start: 0.9042 (t) cc_final: 0.8752 (p) REVERT: AU 196 ASP cc_start: 0.7814 (m-30) cc_final: 0.7513 (m-30) REVERT: AV 17 ARG cc_start: 0.8373 (OUTLIER) cc_final: 0.8003 (ptt90) REVERT: AW 51 ARG cc_start: 0.8835 (OUTLIER) cc_final: 0.7210 (tmm-80) REVERT: AW 95 ARG cc_start: 0.8863 (OUTLIER) cc_final: 0.7118 (ttm170) REVERT: AW 147 ILE cc_start: 0.7959 (OUTLIER) cc_final: 0.7718 (mm) REVERT: AW 180 GLU cc_start: 0.7885 (OUTLIER) cc_final: 0.7672 (pt0) REVERT: AW 237 ASP cc_start: 0.7726 (t0) cc_final: 0.7460 (t0) REVERT: AW 240 MET cc_start: 0.9006 (ttp) cc_final: 0.8577 (ttp) REVERT: AW 269 ASP cc_start: 0.7181 (OUTLIER) cc_final: 0.6802 (p0) REVERT: AX 169 LYS cc_start: 0.8819 (OUTLIER) cc_final: 0.7945 (mtpt) REVERT: AY 335 MET cc_start: 0.8748 (ppp) cc_final: 0.8352 (ppp) REVERT: Ae 56 ASN cc_start: 0.7633 (OUTLIER) cc_final: 0.7082 (p0) REVERT: Ae 77 ARG cc_start: 0.7654 (mtp85) cc_final: 0.7262 (mmt180) REVERT: Ae 101 LYS cc_start: 0.9003 (tptt) cc_final: 0.8740 (tptm) REVERT: Ag 179 GLU cc_start: 0.8659 (mm-30) cc_final: 0.8423 (mm-30) REVERT: Al 81 GLU cc_start: 0.7902 (mm-30) cc_final: 0.7487 (tp30) REVERT: Al 85 LEU cc_start: 0.9228 (OUTLIER) cc_final: 0.8919 (tp) REVERT: Ao 54 GLN cc_start: 0.8460 (mp10) cc_final: 0.7854 (tt0) REVERT: Ap 165 VAL cc_start: 0.8937 (OUTLIER) cc_final: 0.8542 (m) REVERT: Ap 174 LEU cc_start: 0.8845 (OUTLIER) cc_final: 0.8634 (tt) REVERT: Ap 209 ILE cc_start: 0.9217 (OUTLIER) cc_final: 0.8932 (tp) REVERT: Ap 269 ASP cc_start: 0.8661 (t70) cc_final: 0.8321 (t0) REVERT: At 39 GLU cc_start: 0.7656 (mt-10) cc_final: 0.7396 (mp0) REVERT: Av 104 ILE cc_start: 0.9319 (mm) cc_final: 0.9073 (mm) REVERT: Av 183 ARG cc_start: 0.7573 (OUTLIER) cc_final: 0.6938 (mpt-90) REVERT: BA 54 GLU cc_start: 0.7535 (tp30) cc_final: 0.7285 (tp30) REVERT: BB 143 LYS cc_start: 0.8934 (mptt) cc_final: 0.8623 (tptt) REVERT: BB 177 MET cc_start: 0.8205 (mmt) cc_final: 0.7723 (mmt) REVERT: BB 178 ASP cc_start: 0.8328 (t70) cc_final: 0.7520 (m-30) REVERT: BB 242 GLN cc_start: 0.8545 (mt0) cc_final: 0.8272 (mt0) REVERT: BB 254 ASP cc_start: 0.8100 (t0) cc_final: 0.7698 (t0) REVERT: BB 428 LEU cc_start: 0.9384 (tp) cc_final: 0.9095 (mm) REVERT: BB 432 HIS cc_start: 0.8571 (m170) cc_final: 0.8279 (m170) REVERT: BD 266 GLU cc_start: 0.8667 (mt-10) cc_final: 0.8391 (mt-10) REVERT: BD 317 ASN cc_start: 0.8969 (m-40) cc_final: 0.8573 (m-40) REVERT: BD 356 ASN cc_start: 0.8089 (OUTLIER) cc_final: 0.7773 (p0) REVERT: BD 468 TRP cc_start: 0.8209 (m100) cc_final: 0.7816 (m-10) REVERT: BD 498 MET cc_start: 0.8905 (ttm) cc_final: 0.8546 (ptm) REVERT: BE 384 HIS cc_start: 0.8408 (OUTLIER) cc_final: 0.6006 (p90) REVERT: BF 188 LEU cc_start: 0.9116 (tp) cc_final: 0.8816 (tp) REVERT: BF 280 ASP cc_start: 0.8676 (t0) cc_final: 0.8412 (t0) REVERT: BF 345 LEU cc_start: 0.9116 (OUTLIER) cc_final: 0.8645 (pp) REVERT: BF 355 LEU cc_start: 0.8723 (OUTLIER) cc_final: 0.8494 (mp) REVERT: BH 142 LYS cc_start: 0.9044 (tttm) cc_final: 0.8736 (tptp) REVERT: BI 22 ARG cc_start: 0.7488 (mtt180) cc_final: 0.5458 (tpp80) REVERT: BI 254 ARG cc_start: 0.8136 (mmm-85) cc_final: 0.7384 (mpp-170) REVERT: BJ 192 ARG cc_start: 0.7237 (mtt180) cc_final: 0.6816 (ptt-90) REVERT: BJ 204 ARG cc_start: 0.7085 (mtm180) cc_final: 0.6314 (ttt-90) REVERT: BJ 229 GLN cc_start: 0.8502 (tp40) cc_final: 0.8252 (tm-30) REVERT: BJ 262 ASP cc_start: 0.4707 (OUTLIER) cc_final: 0.4108 (p0) REVERT: BJ 298 LEU cc_start: 0.9112 (OUTLIER) cc_final: 0.8800 (mm) REVERT: BJ 312 GLN cc_start: 0.8242 (tm-30) cc_final: 0.7965 (tm-30) REVERT: BK 208 MET cc_start: 0.8638 (mtm) cc_final: 0.8356 (mtt) REVERT: BK 224 MET cc_start: 0.8828 (ptm) cc_final: 0.8500 (ptp) REVERT: BL 42 TYR cc_start: 0.8675 (t80) cc_final: 0.8389 (t80) REVERT: BL 97 HIS cc_start: 0.6976 (t-90) cc_final: 0.6742 (t-90) REVERT: BN 211 MET cc_start: 0.2991 (tpt) cc_final: 0.2716 (tpt) REVERT: BN 264 ASP cc_start: 0.7815 (OUTLIER) cc_final: 0.6416 (t0) REVERT: BQ 59 GLU cc_start: 0.8396 (tp30) cc_final: 0.8091 (tp30) REVERT: BR 78 ASP cc_start: 0.8667 (p0) cc_final: 0.8020 (p0) REVERT: BR 105 ASN cc_start: 0.9031 (OUTLIER) cc_final: 0.8701 (t0) REVERT: BS 128 MET cc_start: 0.7753 (tmm) cc_final: 0.7321 (tmm) REVERT: BS 139 ARG cc_start: 0.8573 (mtt-85) cc_final: 0.8298 (mtt90) REVERT: BS 142 GLU cc_start: 0.8609 (mt-10) cc_final: 0.8367 (pp20) REVERT: BT 25 ASP cc_start: 0.8330 (p0) cc_final: 0.7885 (p0) REVERT: BT 104 ARG cc_start: 0.9001 (OUTLIER) cc_final: 0.8402 (tpt-90) REVERT: BT 119 ARG cc_start: 0.8050 (mtt-85) cc_final: 0.7828 (mtm-85) REVERT: BU 143 LEU cc_start: 0.8999 (mt) cc_final: 0.8664 (tt) REVERT: BU 179 ASP cc_start: 0.8821 (m-30) cc_final: 0.8615 (m-30) REVERT: BX 69 ARG cc_start: 0.5544 (ttm170) cc_final: 0.4370 (mtp85) REVERT: BZ 19 ARG cc_start: 0.9063 (mmm-85) cc_final: 0.8574 (mmm-85) REVERT: BZ 29 LYS cc_start: 0.9067 (mtmt) cc_final: 0.8847 (mtmm) REVERT: BZ 161 ASP cc_start: 0.8884 (p0) cc_final: 0.8563 (p0) REVERT: Ba 49 ARG cc_start: 0.8682 (mtp-110) cc_final: 0.8457 (mtp-110) REVERT: Bc 49 VAL cc_start: 0.9550 (p) cc_final: 0.9247 (m) REVERT: Bc 82 GLU cc_start: 0.7191 (mp0) cc_final: 0.6898 (mp0) REVERT: Bf 34 PHE cc_start: 0.9009 (m-10) cc_final: 0.8613 (m-80) REVERT: Bf 54 GLU cc_start: 0.7546 (mm-30) cc_final: 0.7237 (mp0) REVERT: Bf 60 PHE cc_start: 0.8020 (OUTLIER) cc_final: 0.7341 (t80) REVERT: Bf 68 PHE cc_start: 0.7285 (p90) cc_final: 0.6928 (p90) REVERT: Bg 38 ASN cc_start: 0.8154 (t0) cc_final: 0.7878 (t0) REVERT: Bg 89 ARG cc_start: 0.7231 (mtm180) cc_final: 0.5955 (mmt90) REVERT: Bg 91 ASP cc_start: 0.8636 (t0) cc_final: 0.8330 (t0) REVERT: Bg 92 LYS cc_start: 0.8392 (tttt) cc_final: 0.7606 (mmtm) REVERT: Bh 44 MET cc_start: 0.7749 (tpp) cc_final: 0.7406 (mtp) REVERT: Bh 50 VAL cc_start: 0.8539 (t) cc_final: 0.8114 (m) REVERT: Bh 72 LYS cc_start: 0.7211 (ttpt) cc_final: 0.6437 (ttmt) REVERT: XB 49 GLN cc_start: 0.6601 (mm-40) cc_final: 0.5668 (pt0) REVERT: XB 147 GLU cc_start: 0.7778 (mm-30) cc_final: 0.7558 (mm-30) REVERT: XB 219 ARG cc_start: 0.8234 (mmt90) cc_final: 0.7514 (mtt90) REVERT: XB 227 GLN cc_start: 0.8176 (OUTLIER) cc_final: 0.7846 (pt0) REVERT: XB 264 MET cc_start: 0.8097 (mmm) cc_final: 0.7810 (mmm) REVERT: XB 307 LEU cc_start: 0.9229 (OUTLIER) cc_final: 0.8900 (tp) REVERT: XB 346 GLU cc_start: 0.7774 (mp0) cc_final: 0.7547 (mp0) REVERT: XC 101 LYS cc_start: 0.8731 (mtpt) cc_final: 0.8380 (mttp) REVERT: XC 515 MET cc_start: 0.8364 (OUTLIER) cc_final: 0.8020 (ttp) REVERT: XD 140 TYR cc_start: 0.8571 (t80) cc_final: 0.8096 (t80) REVERT: XD 144 ASN cc_start: 0.8436 (t0) cc_final: 0.7894 (m-40) REVERT: XF 123 LEU cc_start: 0.8825 (mp) cc_final: 0.8430 (tp) REVERT: XF 133 LEU cc_start: 0.9023 (mt) cc_final: 0.8732 (tp) REVERT: XF 157 ASN cc_start: 0.8975 (m-40) cc_final: 0.8509 (m-40) REVERT: XF 160 ASP cc_start: 0.8753 (m-30) cc_final: 0.8322 (m-30) REVERT: XF 161 CYS cc_start: 0.9083 (m) cc_final: 0.8774 (m) REVERT: XF 310 ILE cc_start: 0.9034 (mm) cc_final: 0.8621 (mm) REVERT: XH 540 LEU cc_start: 0.8994 (OUTLIER) cc_final: 0.8785 (tt) REVERT: XI 86 ARG cc_start: 0.8406 (mtp-110) cc_final: 0.8150 (ttm-80) REVERT: XI 261 PHE cc_start: 0.7954 (m-80) cc_final: 0.7666 (m-80) REVERT: XJ 255 LYS cc_start: 0.8325 (mmmm) cc_final: 0.7708 (pttp) REVERT: XJ 300 LYS cc_start: 0.8866 (mttt) cc_final: 0.8451 (mtpp) REVERT: XL 72 ILE cc_start: 0.7929 (OUTLIER) cc_final: 0.7647 (tt) REVERT: XL 96 TRP cc_start: 0.8354 (m-10) cc_final: 0.7957 (m-10) REVERT: XL 149 ASP cc_start: 0.8015 (p0) cc_final: 0.7788 (p0) REVERT: XL 170 MET cc_start: 0.7842 (mmm) cc_final: 0.7549 (mmm) REVERT: XL 232 GLU cc_start: 0.6509 (pt0) cc_final: 0.6215 (pt0) REVERT: XL 246 ASN cc_start: 0.8656 (m-40) cc_final: 0.8368 (m110) REVERT: XL 388 ILE cc_start: 0.9173 (tt) cc_final: 0.8890 (pt) REVERT: XL 456 TYR cc_start: 0.8847 (m-80) cc_final: 0.8263 (m-80) REVERT: XL 532 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8778 (mt) REVERT: XM 55 CYS cc_start: 0.8591 (m) cc_final: 0.7890 (m) REVERT: XM 63 LYS cc_start: 0.9161 (ttpt) cc_final: 0.8611 (mtpp) REVERT: XM 80 LYS cc_start: 0.9027 (mmmm) cc_final: 0.8511 (ttpt) REVERT: XM 100 MET cc_start: 0.8588 (mtm) cc_final: 0.7532 (mmt) REVERT: XN 456 GLU cc_start: 0.8039 (OUTLIER) cc_final: 0.7358 (mp0) REVERT: XN 470 LYS cc_start: 0.8934 (ttmt) cc_final: 0.8517 (tttm) REVERT: XN 508 ASP cc_start: 0.7279 (t70) cc_final: 0.6697 (t0) REVERT: XN 605 MET cc_start: 0.9077 (tpt) cc_final: 0.8707 (tpp) REVERT: XO 102 GLU cc_start: 0.6265 (pt0) cc_final: 0.5683 (tt0) REVERT: XO 153 MET cc_start: 0.7653 (mtt) cc_final: 0.7254 (mtt) REVERT: XO 211 ASN cc_start: 0.6637 (OUTLIER) cc_final: 0.6418 (m110) REVERT: XO 401 LYS cc_start: 0.9208 (mttt) cc_final: 0.8964 (mtmt) REVERT: XP 229 MET cc_start: 0.8485 (mtm) cc_final: 0.8159 (mtp) REVERT: XP 233 MET cc_start: 0.8644 (ttm) cc_final: 0.8277 (ttp) REVERT: XQ 131 GLN cc_start: 0.8430 (mp10) cc_final: 0.7928 (mp10) REVERT: XQ 302 MET cc_start: 0.8850 (mtm) cc_final: 0.8506 (mtm) REVERT: XQ 326 PHE cc_start: 0.7784 (m-80) cc_final: 0.7308 (t80) REVERT: XR 30 LEU cc_start: 0.8942 (OUTLIER) cc_final: 0.8631 (mp) REVERT: XS 25 ARG cc_start: 0.7538 (mmt180) cc_final: 0.6863 (ptt-90) REVERT: XS 91 ASP cc_start: 0.8345 (t70) cc_final: 0.8062 (t70) REVERT: XS 93 TRP cc_start: 0.6934 (t-100) cc_final: 0.6245 (t-100) REVERT: XS 144 GLN cc_start: 0.9220 (mp10) cc_final: 0.8945 (mp10) REVERT: XT 19 LEU cc_start: 0.8797 (mp) cc_final: 0.8530 (mp) REVERT: XT 73 LYS cc_start: 0.8282 (mtmm) cc_final: 0.7484 (mtpp) outliers start: 493 outliers final: 396 residues processed: 2769 average time/residue: 1.3271 time to fit residues: 6397.1865 Evaluate side-chains 2806 residues out of total 14776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 433 poor density : 2373 time to evaluate : 12.298 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A1 residue 10 PHE Chi-restraints excluded: chain A1 residue 156 ILE Chi-restraints excluded: chain A1 residue 173 LEU Chi-restraints excluded: chain A1 residue 174 GLN Chi-restraints excluded: chain A2 residue 69 LEU Chi-restraints excluded: chain A2 residue 88 ASP Chi-restraints excluded: chain A2 residue 186 GLU Chi-restraints excluded: chain A2 residue 203 LYS Chi-restraints excluded: chain A2 residue 332 ASP Chi-restraints excluded: chain A2 residue 366 VAL Chi-restraints excluded: chain A3 residue 78 SER Chi-restraints excluded: chain A3 residue 115 ILE Chi-restraints excluded: chain A3 residue 116 VAL Chi-restraints excluded: chain A3 residue 120 VAL Chi-restraints excluded: chain A3 residue 123 LEU Chi-restraints excluded: chain A3 residue 124 ASP Chi-restraints excluded: chain A3 residue 132 VAL Chi-restraints excluded: chain A8 residue 42 MET Chi-restraints excluded: chain A8 residue 76 GLU Chi-restraints excluded: chain A8 residue 77 MET Chi-restraints excluded: chain A8 residue 92 MET Chi-restraints excluded: chain A8 residue 136 GLN Chi-restraints excluded: chain A8 residue 152 SER Chi-restraints excluded: chain A8 residue 155 GLU Chi-restraints excluded: chain A8 residue 176 PHE Chi-restraints excluded: chain AE residue 91 THR Chi-restraints excluded: chain AE residue 185 VAL Chi-restraints excluded: chain AE residue 215 VAL Chi-restraints excluded: chain AE residue 243 GLU Chi-restraints excluded: chain AE residue 297 MET Chi-restraints excluded: chain AE residue 315 ARG Chi-restraints excluded: chain AF residue 169 ILE Chi-restraints excluded: chain AF residue 192 ASN Chi-restraints excluded: chain AF residue 196 THR Chi-restraints excluded: chain AF residue 240 ASP Chi-restraints excluded: chain AF residue 273 MET Chi-restraints excluded: chain AF residue 280 THR Chi-restraints excluded: chain AF residue 456 SER Chi-restraints excluded: chain AI residue 128 CYS Chi-restraints excluded: chain AI residue 139 VAL Chi-restraints excluded: chain AI residue 158 THR Chi-restraints excluded: chain AI residue 212 ASP Chi-restraints excluded: chain AK residue 49 VAL Chi-restraints excluded: chain AK residue 64 THR Chi-restraints excluded: chain AK residue 111 SER Chi-restraints excluded: chain AK residue 115 THR Chi-restraints excluded: chain AK residue 116 ILE Chi-restraints excluded: chain AN residue 15 VAL Chi-restraints excluded: chain AN residue 42 GLU Chi-restraints excluded: chain AN residue 47 LEU Chi-restraints excluded: chain AN residue 65 ILE Chi-restraints excluded: chain AN residue 92 VAL Chi-restraints excluded: chain AN residue 143 VAL Chi-restraints excluded: chain AN residue 177 THR Chi-restraints excluded: chain AP residue 45 ARG Chi-restraints excluded: chain AP residue 50 ASP Chi-restraints excluded: chain AP residue 52 THR Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 127 SER Chi-restraints excluded: chain AP residue 205 VAL Chi-restraints excluded: chain AP residue 282 ARG Chi-restraints excluded: chain AP residue 319 HIS Chi-restraints excluded: chain AR residue 62 SER Chi-restraints excluded: chain AR residue 81 ASP Chi-restraints excluded: chain AR residue 85 VAL Chi-restraints excluded: chain AR residue 131 GLU Chi-restraints excluded: chain AR residue 192 ILE Chi-restraints excluded: chain AR residue 195 THR Chi-restraints excluded: chain AT residue 4 THR Chi-restraints excluded: chain AT residue 21 PHE Chi-restraints excluded: chain AT residue 22 SER Chi-restraints excluded: chain AT residue 32 SER Chi-restraints excluded: chain AT residue 36 GLU Chi-restraints excluded: chain AT residue 49 THR Chi-restraints excluded: chain AT residue 98 THR Chi-restraints excluded: chain AU residue 34 VAL Chi-restraints excluded: chain AU residue 75 THR Chi-restraints excluded: chain AU residue 135 THR Chi-restraints excluded: chain AU residue 164 SER Chi-restraints excluded: chain AU residue 189 ASN Chi-restraints excluded: chain AV residue 15 ILE Chi-restraints excluded: chain AV residue 17 ARG Chi-restraints excluded: chain AV residue 44 ASP Chi-restraints excluded: chain AV residue 59 ILE Chi-restraints excluded: chain AV residue 157 VAL Chi-restraints excluded: chain AV residue 165 ASP Chi-restraints excluded: chain AV residue 179 THR Chi-restraints excluded: chain AW residue 35 THR Chi-restraints excluded: chain AW residue 51 ARG Chi-restraints excluded: chain AW residue 69 LEU Chi-restraints excluded: chain AW residue 95 ARG Chi-restraints excluded: chain AW residue 138 VAL Chi-restraints excluded: chain AW residue 147 ILE Chi-restraints excluded: chain AW residue 149 ILE Chi-restraints excluded: chain AW residue 180 GLU Chi-restraints excluded: chain AW residue 181 MET Chi-restraints excluded: chain AW residue 266 THR Chi-restraints excluded: chain AW residue 269 ASP Chi-restraints excluded: chain AX residue 169 LYS Chi-restraints excluded: chain AX residue 190 VAL Chi-restraints excluded: chain AX residue 210 ASP Chi-restraints excluded: chain AY residue 134 VAL Chi-restraints excluded: chain AY residue 306 ASP Chi-restraints excluded: chain Ae residue 49 SER Chi-restraints excluded: chain Ae residue 56 ASN Chi-restraints excluded: chain Ae residue 83 SER Chi-restraints excluded: chain Ae residue 134 VAL Chi-restraints excluded: chain Ae residue 138 SER Chi-restraints excluded: chain Ae residue 139 VAL Chi-restraints excluded: chain Ae residue 148 ILE Chi-restraints excluded: chain Ae residue 161 LEU Chi-restraints excluded: chain Af residue 118 GLU Chi-restraints excluded: chain Af residue 133 SER Chi-restraints excluded: chain Af residue 143 THR Chi-restraints excluded: chain Af residue 144 VAL Chi-restraints excluded: chain Af residue 150 SER Chi-restraints excluded: chain Af residue 163 THR Chi-restraints excluded: chain Af residue 164 HIS Chi-restraints excluded: chain Ag residue 12 VAL Chi-restraints excluded: chain Ag residue 31 THR Chi-restraints excluded: chain Ag residue 168 CYS Chi-restraints excluded: chain Al residue 85 LEU Chi-restraints excluded: chain Al residue 180 LEU Chi-restraints excluded: chain Al residue 209 LEU Chi-restraints excluded: chain Ao residue 48 SER Chi-restraints excluded: chain Ao residue 70 HIS Chi-restraints excluded: chain Ao residue 129 LEU Chi-restraints excluded: chain Ap residue 60 THR Chi-restraints excluded: chain Ap residue 90 ASP Chi-restraints excluded: chain Ap residue 99 GLU Chi-restraints excluded: chain Ap residue 102 THR Chi-restraints excluded: chain Ap residue 165 VAL Chi-restraints excluded: chain Ap residue 174 LEU Chi-restraints excluded: chain Ap residue 176 LEU Chi-restraints excluded: chain Ap residue 203 ASP Chi-restraints excluded: chain Ap residue 209 ILE Chi-restraints excluded: chain Ap residue 293 VAL Chi-restraints excluded: chain At residue 43 ILE Chi-restraints excluded: chain At residue 81 SER Chi-restraints excluded: chain At residue 94 THR Chi-restraints excluded: chain At residue 142 ASP Chi-restraints excluded: chain At residue 143 THR Chi-restraints excluded: chain Av residue 27 THR Chi-restraints excluded: chain Av residue 88 VAL Chi-restraints excluded: chain Av residue 183 ARG Chi-restraints excluded: chain Av residue 211 VAL Chi-restraints excluded: chain BA residue 38 LYS Chi-restraints excluded: chain BA residue 63 LEU Chi-restraints excluded: chain BA residue 151 ASP Chi-restraints excluded: chain BA residue 206 ILE Chi-restraints excluded: chain BA residue 236 SER Chi-restraints excluded: chain BA residue 281 GLU Chi-restraints excluded: chain BA residue 305 VAL Chi-restraints excluded: chain BA residue 363 VAL Chi-restraints excluded: chain BA residue 467 LEU Chi-restraints excluded: chain BA residue 525 LEU Chi-restraints excluded: chain BA residue 603 LEU Chi-restraints excluded: chain BA residue 612 VAL Chi-restraints excluded: chain BA residue 655 LEU Chi-restraints excluded: chain BA residue 664 HIS Chi-restraints excluded: chain BA residue 673 ASP Chi-restraints excluded: chain BA residue 749 THR Chi-restraints excluded: chain BB residue 69 THR Chi-restraints excluded: chain BB residue 105 LEU Chi-restraints excluded: chain BB residue 110 THR Chi-restraints excluded: chain BB residue 142 THR Chi-restraints excluded: chain BB residue 156 TRP Chi-restraints excluded: chain BB residue 169 SER Chi-restraints excluded: chain BB residue 193 ASN Chi-restraints excluded: chain BB residue 199 TRP Chi-restraints excluded: chain BB residue 240 HIS Chi-restraints excluded: chain BB residue 359 HIS Chi-restraints excluded: chain BB residue 413 LEU Chi-restraints excluded: chain BB residue 414 THR Chi-restraints excluded: chain BD residue 111 CYS Chi-restraints excluded: chain BD residue 121 VAL Chi-restraints excluded: chain BD residue 145 TRP Chi-restraints excluded: chain BD residue 152 VAL Chi-restraints excluded: chain BD residue 190 ILE Chi-restraints excluded: chain BD residue 198 ASP Chi-restraints excluded: chain BD residue 241 VAL Chi-restraints excluded: chain BD residue 295 LEU Chi-restraints excluded: chain BD residue 356 ASN Chi-restraints excluded: chain BD residue 387 HIS Chi-restraints excluded: chain BD residue 430 THR Chi-restraints excluded: chain BD residue 437 THR Chi-restraints excluded: chain BD residue 446 LEU Chi-restraints excluded: chain BD residue 518 VAL Chi-restraints excluded: chain BE residue 28 LEU Chi-restraints excluded: chain BE residue 89 CYS Chi-restraints excluded: chain BE residue 115 VAL Chi-restraints excluded: chain BE residue 241 LEU Chi-restraints excluded: chain BE residue 314 THR Chi-restraints excluded: chain BE residue 374 VAL Chi-restraints excluded: chain BE residue 378 LEU Chi-restraints excluded: chain BE residue 384 HIS Chi-restraints excluded: chain BE residue 394 LEU Chi-restraints excluded: chain BE residue 410 PHE Chi-restraints excluded: chain BE residue 443 SER Chi-restraints excluded: chain BF residue 31 THR Chi-restraints excluded: chain BF residue 201 SER Chi-restraints excluded: chain BF residue 316 MET Chi-restraints excluded: chain BF residue 345 LEU Chi-restraints excluded: chain BF residue 350 THR Chi-restraints excluded: chain BF residue 355 LEU Chi-restraints excluded: chain BF residue 410 ASP Chi-restraints excluded: chain BH residue 90 PHE Chi-restraints excluded: chain BH residue 264 SER Chi-restraints excluded: chain BH residue 280 ILE Chi-restraints excluded: chain BH residue 299 THR Chi-restraints excluded: chain BI residue 34 SER Chi-restraints excluded: chain BI residue 37 THR Chi-restraints excluded: chain BI residue 58 GLU Chi-restraints excluded: chain BI residue 67 VAL Chi-restraints excluded: chain BI residue 103 THR Chi-restraints excluded: chain BI residue 108 GLU Chi-restraints excluded: chain BI residue 197 ASP Chi-restraints excluded: chain BI residue 281 GLN Chi-restraints excluded: chain BI residue 291 VAL Chi-restraints excluded: chain BI residue 307 ASN Chi-restraints excluded: chain BI residue 337 VAL Chi-restraints excluded: chain BJ residue 223 THR Chi-restraints excluded: chain BJ residue 256 LEU Chi-restraints excluded: chain BJ residue 262 ASP Chi-restraints excluded: chain BJ residue 298 LEU Chi-restraints excluded: chain BK residue 210 LEU Chi-restraints excluded: chain BK residue 289 SER Chi-restraints excluded: chain BK residue 313 THR Chi-restraints excluded: chain BK residue 358 LEU Chi-restraints excluded: chain BL residue 100 ASP Chi-restraints excluded: chain BL residue 143 THR Chi-restraints excluded: chain BL residue 241 ASP Chi-restraints excluded: chain BL residue 290 GLU Chi-restraints excluded: chain BL residue 297 GLU Chi-restraints excluded: chain BN residue 264 ASP Chi-restraints excluded: chain BO residue 79 VAL Chi-restraints excluded: chain BO residue 81 CYS Chi-restraints excluded: chain BO residue 99 ASP Chi-restraints excluded: chain BO residue 107 LEU Chi-restraints excluded: chain BO residue 231 ASP Chi-restraints excluded: chain BO residue 246 THR Chi-restraints excluded: chain BQ residue 31 VAL Chi-restraints excluded: chain BQ residue 63 SER Chi-restraints excluded: chain BQ residue 143 GLN Chi-restraints excluded: chain BQ residue 172 ASP Chi-restraints excluded: chain BR residue 17 LEU Chi-restraints excluded: chain BR residue 58 THR Chi-restraints excluded: chain BR residue 81 ILE Chi-restraints excluded: chain BR residue 105 ASN Chi-restraints excluded: chain BR residue 199 ASN Chi-restraints excluded: chain BR residue 201 MET Chi-restraints excluded: chain BS residue 46 THR Chi-restraints excluded: chain BS residue 82 ASP Chi-restraints excluded: chain BS residue 99 VAL Chi-restraints excluded: chain BS residue 106 ILE Chi-restraints excluded: chain BT residue 37 SER Chi-restraints excluded: chain BT residue 49 GLU Chi-restraints excluded: chain BT residue 104 ARG Chi-restraints excluded: chain BT residue 163 VAL Chi-restraints excluded: chain BT residue 170 ASP Chi-restraints excluded: chain BU residue 146 LEU Chi-restraints excluded: chain BU residue 169 SER Chi-restraints excluded: chain BW residue 83 LEU Chi-restraints excluded: chain BW residue 125 CYS Chi-restraints excluded: chain BW residue 156 VAL Chi-restraints excluded: chain BX residue 149 VAL Chi-restraints excluded: chain BZ residue 36 ASN Chi-restraints excluded: chain BZ residue 89 VAL Chi-restraints excluded: chain BZ residue 138 LEU Chi-restraints excluded: chain BZ residue 149 THR Chi-restraints excluded: chain BZ residue 160 LEU Chi-restraints excluded: chain Ba residue 41 ASP Chi-restraints excluded: chain Ba residue 55 SER Chi-restraints excluded: chain Ba residue 65 GLU Chi-restraints excluded: chain Ba residue 93 LYS Chi-restraints excluded: chain Ba residue 138 GLU Chi-restraints excluded: chain Ba residue 140 SER Chi-restraints excluded: chain Bb residue 127 VAL Chi-restraints excluded: chain Bc residue 33 GLN Chi-restraints excluded: chain Bc residue 111 VAL Chi-restraints excluded: chain Bc residue 140 VAL Chi-restraints excluded: chain Bf residue 33 ASP Chi-restraints excluded: chain Bf residue 41 SER Chi-restraints excluded: chain Bf residue 56 LYS Chi-restraints excluded: chain Bf residue 60 PHE Chi-restraints excluded: chain Bg residue 35 LEU Chi-restraints excluded: chain Bh residue 8 ARG Chi-restraints excluded: chain Bh residue 17 VAL Chi-restraints excluded: chain Bh residue 20 SER Chi-restraints excluded: chain Bh residue 89 SER Chi-restraints excluded: chain XA residue 20 SER Chi-restraints excluded: chain XA residue 156 THR Chi-restraints excluded: chain XB residue 95 THR Chi-restraints excluded: chain XB residue 117 LEU Chi-restraints excluded: chain XB residue 139 THR Chi-restraints excluded: chain XB residue 151 LEU Chi-restraints excluded: chain XB residue 227 GLN Chi-restraints excluded: chain XB residue 232 MET Chi-restraints excluded: chain XB residue 234 MET Chi-restraints excluded: chain XB residue 262 ASP Chi-restraints excluded: chain XB residue 307 LEU Chi-restraints excluded: chain XB residue 453 LEU Chi-restraints excluded: chain XB residue 542 VAL Chi-restraints excluded: chain XB residue 607 LEU Chi-restraints excluded: chain XB residue 640 LEU Chi-restraints excluded: chain XB residue 646 ILE Chi-restraints excluded: chain XC residue 78 ASP Chi-restraints excluded: chain XC residue 82 ASP Chi-restraints excluded: chain XC residue 192 CYS Chi-restraints excluded: chain XC residue 213 ILE Chi-restraints excluded: chain XC residue 258 THR Chi-restraints excluded: chain XC residue 272 PHE Chi-restraints excluded: chain XC residue 301 CYS Chi-restraints excluded: chain XC residue 359 GLU Chi-restraints excluded: chain XC residue 402 ASN Chi-restraints excluded: chain XC residue 404 VAL Chi-restraints excluded: chain XC residue 411 MET Chi-restraints excluded: chain XC residue 450 VAL Chi-restraints excluded: chain XC residue 459 VAL Chi-restraints excluded: chain XC residue 500 ASN Chi-restraints excluded: chain XC residue 515 MET Chi-restraints excluded: chain XC residue 520 ILE Chi-restraints excluded: chain XC residue 524 ASN Chi-restraints excluded: chain XC residue 583 VAL Chi-restraints excluded: chain XC residue 588 LEU Chi-restraints excluded: chain XD residue 108 VAL Chi-restraints excluded: chain XE residue 92 THR Chi-restraints excluded: chain XE residue 99 ASN Chi-restraints excluded: chain XE residue 134 ILE Chi-restraints excluded: chain XE residue 142 SER Chi-restraints excluded: chain XG residue 46 SER Chi-restraints excluded: chain XG residue 59 VAL Chi-restraints excluded: chain XG residue 94 VAL Chi-restraints excluded: chain XG residue 103 SER Chi-restraints excluded: chain XG residue 150 THR Chi-restraints excluded: chain XH residue 16 VAL Chi-restraints excluded: chain XH residue 88 THR Chi-restraints excluded: chain XH residue 204 TRP Chi-restraints excluded: chain XH residue 227 THR Chi-restraints excluded: chain XH residue 247 ILE Chi-restraints excluded: chain XH residue 305 THR Chi-restraints excluded: chain XH residue 327 LEU Chi-restraints excluded: chain XH residue 540 LEU Chi-restraints excluded: chain XH residue 542 LEU Chi-restraints excluded: chain XH residue 607 VAL Chi-restraints excluded: chain XI residue 82 VAL Chi-restraints excluded: chain XI residue 172 SER Chi-restraints excluded: chain XI residue 220 TRP Chi-restraints excluded: chain XI residue 266 HIS Chi-restraints excluded: chain XI residue 554 ASP Chi-restraints excluded: chain XI residue 629 CYS Chi-restraints excluded: chain XI residue 658 ASP Chi-restraints excluded: chain XI residue 665 LEU Chi-restraints excluded: chain XJ residue 222 ASN Chi-restraints excluded: chain XJ residue 224 THR Chi-restraints excluded: chain XJ residue 243 LEU Chi-restraints excluded: chain XJ residue 265 VAL Chi-restraints excluded: chain XJ residue 268 THR Chi-restraints excluded: chain XJ residue 280 ASN Chi-restraints excluded: chain XJ residue 298 VAL Chi-restraints excluded: chain XJ residue 307 VAL Chi-restraints excluded: chain XL residue 48 LEU Chi-restraints excluded: chain XL residue 72 ILE Chi-restraints excluded: chain XL residue 75 ASP Chi-restraints excluded: chain XL residue 82 ASP Chi-restraints excluded: chain XL residue 86 THR Chi-restraints excluded: chain XL residue 133 VAL Chi-restraints excluded: chain XL residue 146 ILE Chi-restraints excluded: chain XL residue 182 THR Chi-restraints excluded: chain XL residue 248 ILE Chi-restraints excluded: chain XL residue 350 CYS Chi-restraints excluded: chain XL residue 406 ASN Chi-restraints excluded: chain XL residue 416 VAL Chi-restraints excluded: chain XL residue 478 LEU Chi-restraints excluded: chain XL residue 480 LEU Chi-restraints excluded: chain XL residue 517 ILE Chi-restraints excluded: chain XL residue 523 VAL Chi-restraints excluded: chain XL residue 532 LEU Chi-restraints excluded: chain XM residue 50 THR Chi-restraints excluded: chain XN residue 69 VAL Chi-restraints excluded: chain XN residue 72 VAL Chi-restraints excluded: chain XN residue 80 THR Chi-restraints excluded: chain XN residue 263 SER Chi-restraints excluded: chain XN residue 288 ASN Chi-restraints excluded: chain XN residue 309 LEU Chi-restraints excluded: chain XN residue 325 ASP Chi-restraints excluded: chain XN residue 349 ASP Chi-restraints excluded: chain XN residue 368 ILE Chi-restraints excluded: chain XN residue 418 THR Chi-restraints excluded: chain XN residue 419 ILE Chi-restraints excluded: chain XN residue 456 GLU Chi-restraints excluded: chain XN residue 467 VAL Chi-restraints excluded: chain XN residue 468 LEU Chi-restraints excluded: chain XN residue 524 SER Chi-restraints excluded: chain XN residue 528 LYS Chi-restraints excluded: chain XN residue 543 LEU Chi-restraints excluded: chain XN residue 559 THR Chi-restraints excluded: chain XN residue 598 VAL Chi-restraints excluded: chain XN residue 612 LEU Chi-restraints excluded: chain XO residue 128 SER Chi-restraints excluded: chain XO residue 205 ASP Chi-restraints excluded: chain XO residue 211 ASN Chi-restraints excluded: chain XO residue 220 ILE Chi-restraints excluded: chain XO residue 323 CYS Chi-restraints excluded: chain XO residue 379 ASP Chi-restraints excluded: chain XO residue 454 LEU Chi-restraints excluded: chain XO residue 495 MET Chi-restraints excluded: chain XP residue 119 LEU Chi-restraints excluded: chain XP residue 196 TRP Chi-restraints excluded: chain XP residue 201 VAL Chi-restraints excluded: chain XP residue 205 VAL Chi-restraints excluded: chain XP residue 253 THR Chi-restraints excluded: chain XP residue 286 VAL Chi-restraints excluded: chain XQ residue 81 ASP Chi-restraints excluded: chain XQ residue 93 LEU Chi-restraints excluded: chain XQ residue 141 LEU Chi-restraints excluded: chain XQ residue 163 ILE Chi-restraints excluded: chain XQ residue 195 LEU Chi-restraints excluded: chain XQ residue 201 PHE Chi-restraints excluded: chain XQ residue 235 THR Chi-restraints excluded: chain XQ residue 286 CYS Chi-restraints excluded: chain XQ residue 313 THR Chi-restraints excluded: chain XR residue 10 THR Chi-restraints excluded: chain XR residue 18 ILE Chi-restraints excluded: chain XR residue 30 LEU Chi-restraints excluded: chain XR residue 33 THR Chi-restraints excluded: chain XR residue 142 GLN Chi-restraints excluded: chain XS residue 39 LEU Chi-restraints excluded: chain XS residue 45 ILE Chi-restraints excluded: chain XS residue 49 ILE Chi-restraints excluded: chain XS residue 133 LEU Chi-restraints excluded: chain XT residue 8 LYS Chi-restraints excluded: chain XT residue 79 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1782 random chunks: chunk 1594 optimal weight: 2.9990 chunk 1051 optimal weight: 0.8980 chunk 1692 optimal weight: 0.4980 chunk 1033 optimal weight: 2.9990 chunk 802 optimal weight: 4.9990 chunk 1176 optimal weight: 0.0030 chunk 1775 optimal weight: 1.9990 chunk 1633 optimal weight: 3.9990 chunk 1413 optimal weight: 0.8980 chunk 146 optimal weight: 5.9990 chunk 1091 optimal weight: 3.9990 overall best weight: 0.8592 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 57 GLN ** AF 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 224 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 202 GLN AR 140 ASN ** AR 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AU 96 GLN AU 101 GLN AV 177 ASN AY 265 GLN Ap 80 GLN ** Ap 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 178 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BH 102 ASN BH 212 GLN BI 87 GLN BI 333 HIS ** BK 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 375 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 50 HIS ** BL 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 177 GLN BN 251 ASN ** BO 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BQ 147 ASN BQ 151 ASN ** BW 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 36 ASN Bb 70 ASN ** Bb 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bh 19 ASN XB 612 ASN XB 616 HIS XE 68 ASN ** XF 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XG 117 HIS XH 11 HIS XH 404 HIS ** XI 324 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** XJ 226 ASN ** XL 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** XM 105 GLN ** XO 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XQ 183 ASN ** XQ 282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** XQ 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XR 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XR 128 HIS XS 148 GLN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8095 moved from start: 0.3257 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 161328 Z= 0.213 Angle : 0.562 17.915 222071 Z= 0.283 Chirality : 0.039 0.282 24638 Planarity : 0.004 0.143 26030 Dihedral : 13.843 170.250 30629 Min Nonbonded Distance : 1.988 Molprobity Statistics. All-atom Clashscore : 10.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.55 % Favored : 96.45 % Rotamer: Outliers : 3.17 % Allowed : 15.86 % Favored : 80.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.65 % 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: 1.00 (0.07), residues: 17133 helix: 1.98 (0.06), residues: 7928 sheet: -0.45 (0.13), residues: 1468 loop : -0.48 (0.07), residues: 7737 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRPXO 186 HIS 0.012 0.001 HISXI 251 PHE 0.034 0.001 PHEXD 119 TYR 0.050 0.001 TYRBb 131 ARG 0.014 0.000 ARGBR 65 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34266 Ramachandran restraints generated. 17133 Oldfield, 0 Emsley, 17133 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2887 residues out of total 14776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 468 poor density : 2419 time to evaluate : 12.256 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: A1 127 MET cc_start: 0.8766 (mmm) cc_final: 0.8553 (mtp) REVERT: A1 217 ARG cc_start: 0.8977 (ttm-80) cc_final: 0.8671 (ttm110) REVERT: A2 66 GLU cc_start: 0.7884 (tp30) cc_final: 0.7492 (tp30) REVERT: A2 401 THR cc_start: 0.8440 (p) cc_final: 0.8212 (p) REVERT: A3 80 GLU cc_start: 0.8764 (mp0) cc_final: 0.8523 (mp0) REVERT: A5 52 GLU cc_start: 0.7535 (tt0) cc_final: 0.7322 (tt0) REVERT: A5 65 LYS cc_start: 0.8647 (mtmt) cc_final: 0.8352 (mtpt) REVERT: A8 42 MET cc_start: 0.6164 (OUTLIER) cc_final: 0.5817 (mtt) REVERT: A8 111 ARG cc_start: 0.8522 (mmt-90) cc_final: 0.8292 (mmt-90) REVERT: A8 124 ARG cc_start: 0.7852 (mmm-85) cc_final: 0.7499 (mmm160) REVERT: AE 49 MET cc_start: 0.8227 (tpt) cc_final: 0.7549 (tpt) REVERT: AE 232 LYS cc_start: 0.8368 (mmtp) cc_final: 0.7983 (mmtt) REVERT: AE 243 GLU cc_start: 0.7940 (OUTLIER) cc_final: 0.7141 (mm-30) REVERT: AE 292 TYR cc_start: 0.7895 (m-10) cc_final: 0.7314 (m-80) REVERT: AE 315 ARG cc_start: 0.8683 (OUTLIER) cc_final: 0.8040 (ttt180) REVERT: AF 24 ARG cc_start: 0.7771 (mtt90) cc_final: 0.7349 (mmm160) REVERT: AF 215 ASP cc_start: 0.7666 (t0) cc_final: 0.7438 (t70) REVERT: AF 240 ASP cc_start: 0.8379 (OUTLIER) cc_final: 0.8036 (p0) REVERT: AI 73 MET cc_start: 0.8641 (mmm) cc_final: 0.8359 (mmm) REVERT: AK 148 LEU cc_start: 0.7871 (pp) cc_final: 0.7266 (tp) REVERT: AK 220 ILE cc_start: 0.9387 (mm) cc_final: 0.9163 (pt) REVERT: AN 65 ILE cc_start: 0.9127 (OUTLIER) cc_final: 0.8842 (pt) REVERT: AN 77 MET cc_start: 0.8840 (mmm) cc_final: 0.8434 (tpp) REVERT: AN 144 ARG cc_start: 0.7578 (mmm-85) cc_final: 0.6962 (tpp-160) REVERT: AP 23 MET cc_start: 0.8127 (mmt) cc_final: 0.7825 (mtp) REVERT: AP 58 ASP cc_start: 0.8203 (t0) cc_final: 0.7952 (t0) REVERT: AR 139 MET cc_start: 0.8276 (mtp) cc_final: 0.7914 (mtp) REVERT: AR 160 MET cc_start: 0.8862 (mmp) cc_final: 0.8518 (mmp) REVERT: AR 194 GLU cc_start: 0.7948 (tm-30) cc_final: 0.7596 (tm-30) REVERT: AR 250 TRP cc_start: 0.8301 (t60) cc_final: 0.7754 (t60) REVERT: AR 262 MET cc_start: 0.7228 (tpp) cc_final: 0.5458 (mtm) REVERT: AT 35 MET cc_start: 0.8253 (tpp) cc_final: 0.7724 (tpp) REVERT: AU 95 SER cc_start: 0.9042 (t) cc_final: 0.8748 (p) REVERT: AU 196 ASP cc_start: 0.7757 (m-30) cc_final: 0.7416 (m-30) REVERT: AV 17 ARG cc_start: 0.8366 (OUTLIER) cc_final: 0.7999 (ptt90) REVERT: AV 176 GLU cc_start: 0.7605 (OUTLIER) cc_final: 0.7231 (tp30) REVERT: AW 51 ARG cc_start: 0.8824 (OUTLIER) cc_final: 0.7199 (tmm-80) REVERT: AW 95 ARG cc_start: 0.8895 (OUTLIER) cc_final: 0.7137 (ttm170) REVERT: AW 147 ILE cc_start: 0.7957 (OUTLIER) cc_final: 0.7731 (mm) REVERT: AW 180 GLU cc_start: 0.7911 (OUTLIER) cc_final: 0.7687 (pt0) REVERT: AW 237 ASP cc_start: 0.7727 (t0) cc_final: 0.7471 (t0) REVERT: AW 240 MET cc_start: 0.8986 (ttp) cc_final: 0.8732 (ttm) REVERT: AW 248 LEU cc_start: 0.8925 (OUTLIER) cc_final: 0.8571 (pt) REVERT: AW 269 ASP cc_start: 0.7174 (OUTLIER) cc_final: 0.6794 (p0) REVERT: AX 169 LYS cc_start: 0.8825 (OUTLIER) cc_final: 0.7952 (mtpt) REVERT: AY 335 MET cc_start: 0.8771 (ppp) cc_final: 0.8320 (ppp) REVERT: Ae 77 ARG cc_start: 0.7660 (mtp85) cc_final: 0.7225 (mmt90) REVERT: Ae 101 LYS cc_start: 0.9013 (tptt) cc_final: 0.8755 (tptm) REVERT: Ag 160 GLN cc_start: 0.8098 (mm110) cc_final: 0.7684 (mp10) REVERT: Ag 161 ARG cc_start: 0.8289 (mtt-85) cc_final: 0.8015 (mtp85) REVERT: Ag 179 GLU cc_start: 0.8631 (mm-30) cc_final: 0.8405 (mm-30) REVERT: Al 81 GLU cc_start: 0.7912 (mm-30) cc_final: 0.7505 (tp30) REVERT: Al 85 LEU cc_start: 0.9220 (OUTLIER) cc_final: 0.8918 (tp) REVERT: Ao 54 GLN cc_start: 0.8480 (mp10) cc_final: 0.7836 (tt0) REVERT: Ap 165 VAL cc_start: 0.8923 (OUTLIER) cc_final: 0.8518 (m) REVERT: Ap 174 LEU cc_start: 0.8801 (OUTLIER) cc_final: 0.8594 (tt) REVERT: Ap 209 ILE cc_start: 0.9219 (OUTLIER) cc_final: 0.8909 (tp) REVERT: Ap 269 ASP cc_start: 0.8658 (t70) cc_final: 0.8316 (t0) REVERT: At 143 THR cc_start: 0.9139 (OUTLIER) cc_final: 0.8917 (t) REVERT: BA 54 GLU cc_start: 0.7528 (tp30) cc_final: 0.7278 (tp30) REVERT: BB 143 LYS cc_start: 0.8916 (mptt) cc_final: 0.8592 (tptt) REVERT: BB 177 MET cc_start: 0.8117 (mmt) cc_final: 0.7761 (mmt) REVERT: BB 178 ASP cc_start: 0.8282 (t70) cc_final: 0.7529 (m-30) REVERT: BB 242 GLN cc_start: 0.8598 (mt0) cc_final: 0.8301 (mt0) REVERT: BB 254 ASP cc_start: 0.8094 (t0) cc_final: 0.7687 (t0) REVERT: BB 428 LEU cc_start: 0.9377 (tp) cc_final: 0.9084 (mm) REVERT: BB 432 HIS cc_start: 0.8574 (m170) cc_final: 0.8287 (m170) REVERT: BD 266 GLU cc_start: 0.8671 (mt-10) cc_final: 0.8397 (mt-10) REVERT: BD 356 ASN cc_start: 0.8125 (OUTLIER) cc_final: 0.7827 (p0) REVERT: BD 468 TRP cc_start: 0.8217 (m100) cc_final: 0.7834 (m-10) REVERT: BD 498 MET cc_start: 0.8910 (ttm) cc_final: 0.8555 (ptm) REVERT: BE 384 HIS cc_start: 0.8401 (OUTLIER) cc_final: 0.6040 (p90) REVERT: BE 446 MET cc_start: 0.7643 (tpt) cc_final: 0.7336 (tpt) REVERT: BF 188 LEU cc_start: 0.9130 (tp) cc_final: 0.8832 (tp) REVERT: BF 280 ASP cc_start: 0.8687 (t0) cc_final: 0.8448 (t0) REVERT: BF 345 LEU cc_start: 0.9102 (OUTLIER) cc_final: 0.8633 (pp) REVERT: BF 355 LEU cc_start: 0.8744 (OUTLIER) cc_final: 0.8526 (mp) REVERT: BH 142 LYS cc_start: 0.9028 (tttm) cc_final: 0.8760 (tptt) REVERT: BI 22 ARG cc_start: 0.7443 (mtt180) cc_final: 0.5531 (tpp80) REVERT: BI 254 ARG cc_start: 0.8119 (mmm-85) cc_final: 0.7415 (mpp-170) REVERT: BI 289 GLU cc_start: 0.7676 (mp0) cc_final: 0.6917 (mp0) REVERT: BJ 192 ARG cc_start: 0.7230 (mtt180) cc_final: 0.6816 (ptt-90) REVERT: BJ 204 ARG cc_start: 0.7109 (mtm180) cc_final: 0.6430 (mtp180) REVERT: BJ 229 GLN cc_start: 0.8484 (tp40) cc_final: 0.8221 (tm-30) REVERT: BJ 298 LEU cc_start: 0.9114 (OUTLIER) cc_final: 0.8803 (mm) REVERT: BJ 312 GLN cc_start: 0.8237 (tm-30) cc_final: 0.7950 (tm-30) REVERT: BK 208 MET cc_start: 0.8650 (mtm) cc_final: 0.8370 (mtt) REVERT: BK 224 MET cc_start: 0.8835 (ptm) cc_final: 0.8506 (ptp) REVERT: BL 42 TYR cc_start: 0.8628 (t80) cc_final: 0.8352 (t80) REVERT: BL 97 HIS cc_start: 0.7052 (t-90) cc_final: 0.6841 (t-90) REVERT: BN 128 ASN cc_start: 0.8878 (m-40) cc_final: 0.8582 (p0) REVERT: BN 211 MET cc_start: 0.2918 (tpt) cc_final: 0.2483 (tpt) REVERT: BN 264 ASP cc_start: 0.7814 (OUTLIER) cc_final: 0.6408 (t0) REVERT: BO 231 ASP cc_start: 0.8460 (OUTLIER) cc_final: 0.8250 (t0) REVERT: BQ 59 GLU cc_start: 0.8327 (tp30) cc_final: 0.8032 (tp30) REVERT: BR 78 ASP cc_start: 0.8667 (p0) cc_final: 0.8022 (p0) REVERT: BR 105 ASN cc_start: 0.9047 (OUTLIER) cc_final: 0.8725 (t0) REVERT: BS 128 MET cc_start: 0.7763 (tmm) cc_final: 0.7338 (tmm) REVERT: BT 25 ASP cc_start: 0.8311 (p0) cc_final: 0.7841 (p0) REVERT: BT 104 ARG cc_start: 0.9002 (OUTLIER) cc_final: 0.8404 (tpt-90) REVERT: BT 119 ARG cc_start: 0.8060 (mtt-85) cc_final: 0.7841 (mtm-85) REVERT: BU 143 LEU cc_start: 0.9008 (mt) cc_final: 0.8678 (tt) REVERT: BU 153 MET cc_start: 0.8653 (mmm) cc_final: 0.8427 (mmm) REVERT: BU 179 ASP cc_start: 0.8821 (m-30) cc_final: 0.8615 (m-30) REVERT: BX 69 ARG cc_start: 0.5558 (ttm170) cc_final: 0.4290 (mtp85) REVERT: BZ 19 ARG cc_start: 0.9059 (mmm-85) cc_final: 0.8584 (mmm-85) REVERT: BZ 29 LYS cc_start: 0.9077 (mtmt) cc_final: 0.8854 (mtmm) REVERT: BZ 161 ASP cc_start: 0.8875 (p0) cc_final: 0.8552 (p0) REVERT: Ba 49 ARG cc_start: 0.8705 (mtp-110) cc_final: 0.8457 (mtp-110) REVERT: Bc 49 VAL cc_start: 0.9546 (p) cc_final: 0.9238 (m) REVERT: Bf 34 PHE cc_start: 0.8999 (m-10) cc_final: 0.8631 (m-80) REVERT: Bf 54 GLU cc_start: 0.7499 (mm-30) cc_final: 0.7175 (mp0) REVERT: Bf 60 PHE cc_start: 0.8022 (OUTLIER) cc_final: 0.7333 (t80) REVERT: Bf 68 PHE cc_start: 0.7256 (p90) cc_final: 0.6956 (p90) REVERT: Bg 38 ASN cc_start: 0.8073 (t0) cc_final: 0.7821 (t0) REVERT: Bg 89 ARG cc_start: 0.7221 (mtm180) cc_final: 0.5947 (mmt90) REVERT: Bg 91 ASP cc_start: 0.8609 (t0) cc_final: 0.8322 (t0) REVERT: Bg 92 LYS cc_start: 0.8362 (tttt) cc_final: 0.7597 (mmtm) REVERT: Bh 49 MET cc_start: 0.8379 (ppp) cc_final: 0.8109 (ptt) REVERT: Bh 50 VAL cc_start: 0.8540 (t) cc_final: 0.8203 (m) REVERT: Bh 72 LYS cc_start: 0.7201 (ttpt) cc_final: 0.6414 (ttmt) REVERT: XB 49 GLN cc_start: 0.6601 (mm-40) cc_final: 0.5651 (pt0) REVERT: XB 147 GLU cc_start: 0.7747 (mm-30) cc_final: 0.7522 (mm-30) REVERT: XB 227 GLN cc_start: 0.8194 (OUTLIER) cc_final: 0.7860 (pt0) REVERT: XB 264 MET cc_start: 0.8074 (mmm) cc_final: 0.7776 (mmm) REVERT: XB 307 LEU cc_start: 0.9247 (OUTLIER) cc_final: 0.8895 (tp) REVERT: XC 101 LYS cc_start: 0.8731 (mtpt) cc_final: 0.8381 (mttp) REVERT: XC 515 MET cc_start: 0.8385 (OUTLIER) cc_final: 0.8016 (ttp) REVERT: XD 144 ASN cc_start: 0.8461 (t0) cc_final: 0.8156 (t0) REVERT: XE 103 LEU cc_start: 0.8461 (mt) cc_final: 0.8256 (tp) REVERT: XE 107 ASP cc_start: 0.8747 (t0) cc_final: 0.8358 (t0) REVERT: XE 139 GLU cc_start: 0.8744 (pp20) cc_final: 0.8157 (pp20) REVERT: XF 123 LEU cc_start: 0.8865 (mp) cc_final: 0.8463 (tp) REVERT: XF 133 LEU cc_start: 0.9035 (mt) cc_final: 0.8743 (tp) REVERT: XF 157 ASN cc_start: 0.8957 (m-40) cc_final: 0.8488 (m-40) REVERT: XF 160 ASP cc_start: 0.8724 (m-30) cc_final: 0.8254 (m-30) REVERT: XF 161 CYS cc_start: 0.9084 (m) cc_final: 0.8768 (m) REVERT: XF 201 GLN cc_start: 0.8433 (mm110) cc_final: 0.7982 (mm-40) REVERT: XF 310 ILE cc_start: 0.9031 (mm) cc_final: 0.8642 (mm) REVERT: XH 540 LEU cc_start: 0.8978 (tt) cc_final: 0.8730 (tt) REVERT: XI 86 ARG cc_start: 0.8383 (mtp-110) cc_final: 0.8148 (ttm-80) REVERT: XI 261 PHE cc_start: 0.7969 (m-80) cc_final: 0.7678 (m-80) REVERT: XJ 255 LYS cc_start: 0.8335 (mmmm) cc_final: 0.7698 (pttp) REVERT: XJ 300 LYS cc_start: 0.8850 (mttt) cc_final: 0.8423 (mtpp) REVERT: XL 72 ILE cc_start: 0.7918 (OUTLIER) cc_final: 0.7619 (tt) REVERT: XL 96 TRP cc_start: 0.8352 (m-10) cc_final: 0.7966 (m-10) REVERT: XL 149 ASP cc_start: 0.8019 (p0) cc_final: 0.7788 (p0) REVERT: XL 170 MET cc_start: 0.7767 (mmm) cc_final: 0.7285 (mmm) REVERT: XL 246 ASN cc_start: 0.8650 (m-40) cc_final: 0.8370 (m110) REVERT: XL 388 ILE cc_start: 0.9160 (tt) cc_final: 0.8880 (pt) REVERT: XL 456 TYR cc_start: 0.8818 (m-80) cc_final: 0.8250 (m-80) REVERT: XL 532 LEU cc_start: 0.9166 (OUTLIER) cc_final: 0.8782 (mt) REVERT: XM 53 GLN cc_start: 0.9190 (mt0) cc_final: 0.8626 (pm20) REVERT: XM 55 CYS cc_start: 0.8590 (m) cc_final: 0.7890 (m) REVERT: XM 63 LYS cc_start: 0.9108 (ttpt) cc_final: 0.8604 (mtpp) REVERT: XM 80 LYS cc_start: 0.9039 (mmmm) cc_final: 0.8509 (ttpt) REVERT: XM 100 MET cc_start: 0.8591 (mtm) cc_final: 0.7421 (mmt) REVERT: XN 456 GLU cc_start: 0.8008 (OUTLIER) cc_final: 0.7322 (mp0) REVERT: XN 470 LYS cc_start: 0.8933 (ttmt) cc_final: 0.8526 (tttm) REVERT: XN 508 ASP cc_start: 0.7275 (t70) cc_final: 0.6654 (t0) REVERT: XN 605 MET cc_start: 0.9040 (tpt) cc_final: 0.8713 (tpp) REVERT: XO 102 GLU cc_start: 0.6254 (pt0) cc_final: 0.5686 (tt0) REVERT: XO 153 MET cc_start: 0.7659 (mtt) cc_final: 0.7257 (mtt) REVERT: XO 211 ASN cc_start: 0.6642 (OUTLIER) cc_final: 0.6425 (m110) REVERT: XO 401 LYS cc_start: 0.9210 (mttt) cc_final: 0.8953 (mtmt) REVERT: XP 179 MET cc_start: 0.8503 (mtt) cc_final: 0.8112 (mtm) REVERT: XP 229 MET cc_start: 0.8493 (mtm) cc_final: 0.8157 (mtp) REVERT: XP 233 MET cc_start: 0.8630 (ttm) cc_final: 0.8268 (ttp) REVERT: XQ 131 GLN cc_start: 0.8433 (mp10) cc_final: 0.7928 (mp10) REVERT: XQ 302 MET cc_start: 0.8830 (mtm) cc_final: 0.8279 (mtt) REVERT: XQ 326 PHE cc_start: 0.7790 (m-80) cc_final: 0.7303 (t80) REVERT: XR 22 ASP cc_start: 0.7741 (t0) cc_final: 0.7460 (t0) REVERT: XR 30 LEU cc_start: 0.8928 (OUTLIER) cc_final: 0.8607 (mp) REVERT: XS 25 ARG cc_start: 0.7552 (mmt180) cc_final: 0.6866 (ptt-90) REVERT: XS 91 ASP cc_start: 0.8342 (t70) cc_final: 0.8067 (t70) REVERT: XS 93 TRP cc_start: 0.6929 (t-100) cc_final: 0.6238 (t-100) REVERT: XS 144 GLN cc_start: 0.9209 (mp10) cc_final: 0.8919 (mp10) REVERT: XT 19 LEU cc_start: 0.8793 (mp) cc_final: 0.8533 (mp) REVERT: XT 38 ASP cc_start: 0.7231 (OUTLIER) cc_final: 0.6962 (m-30) REVERT: XT 73 LYS cc_start: 0.8284 (mtmm) cc_final: 0.7495 (mtpp) outliers start: 468 outliers final: 399 residues processed: 2728 average time/residue: 1.4061 time to fit residues: 6715.3420 Evaluate side-chains 2804 residues out of total 14776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 437 poor density : 2367 time to evaluate : 12.264 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A1 residue 10 PHE Chi-restraints excluded: chain A1 residue 156 ILE Chi-restraints excluded: chain A1 residue 173 LEU Chi-restraints excluded: chain A1 residue 174 GLN Chi-restraints excluded: chain A2 residue 69 LEU Chi-restraints excluded: chain A2 residue 186 GLU Chi-restraints excluded: chain A2 residue 203 LYS Chi-restraints excluded: chain A2 residue 221 VAL Chi-restraints excluded: chain A2 residue 332 ASP Chi-restraints excluded: chain A2 residue 366 VAL Chi-restraints excluded: chain A3 residue 78 SER Chi-restraints excluded: chain A3 residue 115 ILE Chi-restraints excluded: chain A3 residue 116 VAL Chi-restraints excluded: chain A3 residue 120 VAL Chi-restraints excluded: chain A3 residue 123 LEU Chi-restraints excluded: chain A3 residue 124 ASP Chi-restraints excluded: chain A3 residue 132 VAL Chi-restraints excluded: chain A8 residue 42 MET Chi-restraints excluded: chain A8 residue 77 MET Chi-restraints excluded: chain A8 residue 92 MET Chi-restraints excluded: chain A8 residue 136 GLN Chi-restraints excluded: chain A8 residue 152 SER Chi-restraints excluded: chain A8 residue 155 GLU Chi-restraints excluded: chain A8 residue 176 PHE Chi-restraints excluded: chain AE residue 91 THR Chi-restraints excluded: chain AE residue 185 VAL Chi-restraints excluded: chain AE residue 215 VAL Chi-restraints excluded: chain AE residue 243 GLU Chi-restraints excluded: chain AE residue 297 MET Chi-restraints excluded: chain AE residue 315 ARG Chi-restraints excluded: chain AF residue 169 ILE Chi-restraints excluded: chain AF residue 192 ASN Chi-restraints excluded: chain AF residue 196 THR Chi-restraints excluded: chain AF residue 240 ASP Chi-restraints excluded: chain AF residue 273 MET Chi-restraints excluded: chain AF residue 280 THR Chi-restraints excluded: chain AF residue 456 SER Chi-restraints excluded: chain AI residue 93 THR Chi-restraints excluded: chain AI residue 139 VAL Chi-restraints excluded: chain AI residue 158 THR Chi-restraints excluded: chain AI residue 160 GLU Chi-restraints excluded: chain AI residue 212 ASP Chi-restraints excluded: chain AK residue 49 VAL Chi-restraints excluded: chain AK residue 64 THR Chi-restraints excluded: chain AK residue 111 SER Chi-restraints excluded: chain AK residue 115 THR Chi-restraints excluded: chain AK residue 116 ILE Chi-restraints excluded: chain AN residue 15 VAL Chi-restraints excluded: chain AN residue 42 GLU Chi-restraints excluded: chain AN residue 47 LEU Chi-restraints excluded: chain AN residue 65 ILE Chi-restraints excluded: chain AN residue 92 VAL Chi-restraints excluded: chain AN residue 143 VAL Chi-restraints excluded: chain AN residue 177 THR Chi-restraints excluded: chain AP residue 45 ARG Chi-restraints excluded: chain AP residue 50 ASP Chi-restraints excluded: chain AP residue 52 THR Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 127 SER Chi-restraints excluded: chain AP residue 205 VAL Chi-restraints excluded: chain AP residue 319 HIS Chi-restraints excluded: chain AR residue 62 SER Chi-restraints excluded: chain AR residue 81 ASP Chi-restraints excluded: chain AR residue 85 VAL Chi-restraints excluded: chain AR residue 131 GLU Chi-restraints excluded: chain AR residue 192 ILE Chi-restraints excluded: chain AR residue 195 THR Chi-restraints excluded: chain AT residue 4 THR Chi-restraints excluded: chain AT residue 21 PHE Chi-restraints excluded: chain AT residue 22 SER Chi-restraints excluded: chain AT residue 32 SER Chi-restraints excluded: chain AT residue 36 GLU Chi-restraints excluded: chain AT residue 49 THR Chi-restraints excluded: chain AT residue 98 THR Chi-restraints excluded: chain AU residue 34 VAL Chi-restraints excluded: chain AU residue 75 THR Chi-restraints excluded: chain AU residue 135 THR Chi-restraints excluded: chain AU residue 164 SER Chi-restraints excluded: chain AU residue 189 ASN Chi-restraints excluded: chain AV residue 15 ILE Chi-restraints excluded: chain AV residue 17 ARG Chi-restraints excluded: chain AV residue 24 ASN Chi-restraints excluded: chain AV residue 59 ILE Chi-restraints excluded: chain AV residue 157 VAL Chi-restraints excluded: chain AV residue 165 ASP Chi-restraints excluded: chain AV residue 176 GLU Chi-restraints excluded: chain AV residue 179 THR Chi-restraints excluded: chain AW residue 35 THR Chi-restraints excluded: chain AW residue 51 ARG Chi-restraints excluded: chain AW residue 69 LEU Chi-restraints excluded: chain AW residue 95 ARG Chi-restraints excluded: chain AW residue 138 VAL Chi-restraints excluded: chain AW residue 147 ILE Chi-restraints excluded: chain AW residue 149 ILE Chi-restraints excluded: chain AW residue 180 GLU Chi-restraints excluded: chain AW residue 181 MET Chi-restraints excluded: chain AW residue 248 LEU Chi-restraints excluded: chain AW residue 266 THR Chi-restraints excluded: chain AW residue 269 ASP Chi-restraints excluded: chain AX residue 168 SER Chi-restraints excluded: chain AX residue 169 LYS Chi-restraints excluded: chain AX residue 190 VAL Chi-restraints excluded: chain AX residue 210 ASP Chi-restraints excluded: chain AY residue 134 VAL Chi-restraints excluded: chain AY residue 306 ASP Chi-restraints excluded: chain Ae residue 49 SER Chi-restraints excluded: chain Ae residue 56 ASN Chi-restraints excluded: chain Ae residue 83 SER Chi-restraints excluded: chain Ae residue 134 VAL Chi-restraints excluded: chain Ae residue 138 SER Chi-restraints excluded: chain Ae residue 139 VAL Chi-restraints excluded: chain Ae residue 148 ILE Chi-restraints excluded: chain Af residue 48 VAL Chi-restraints excluded: chain Af residue 118 GLU Chi-restraints excluded: chain Af residue 133 SER Chi-restraints excluded: chain Af residue 143 THR Chi-restraints excluded: chain Af residue 144 VAL Chi-restraints excluded: chain Af residue 150 SER Chi-restraints excluded: chain Af residue 163 THR Chi-restraints excluded: chain Af residue 164 HIS Chi-restraints excluded: chain Af residue 173 VAL Chi-restraints excluded: chain Ag residue 12 VAL Chi-restraints excluded: chain Ag residue 31 THR Chi-restraints excluded: chain Ag residue 168 CYS Chi-restraints excluded: chain Al residue 85 LEU Chi-restraints excluded: chain Al residue 180 LEU Chi-restraints excluded: chain Al residue 209 LEU Chi-restraints excluded: chain Ao residue 48 SER Chi-restraints excluded: chain Ao residue 70 HIS Chi-restraints excluded: chain Ao residue 85 ASP Chi-restraints excluded: chain Ao residue 129 LEU Chi-restraints excluded: chain Ap residue 60 THR Chi-restraints excluded: chain Ap residue 90 ASP Chi-restraints excluded: chain Ap residue 99 GLU Chi-restraints excluded: chain Ap residue 102 THR Chi-restraints excluded: chain Ap residue 165 VAL Chi-restraints excluded: chain Ap residue 174 LEU Chi-restraints excluded: chain Ap residue 176 LEU Chi-restraints excluded: chain Ap residue 203 ASP Chi-restraints excluded: chain Ap residue 209 ILE Chi-restraints excluded: chain Ap residue 293 VAL Chi-restraints excluded: chain At residue 43 ILE Chi-restraints excluded: chain At residue 81 SER Chi-restraints excluded: chain At residue 140 SER Chi-restraints excluded: chain At residue 142 ASP Chi-restraints excluded: chain At residue 143 THR Chi-restraints excluded: chain Av residue 27 THR Chi-restraints excluded: chain Av residue 88 VAL Chi-restraints excluded: chain Av residue 211 VAL Chi-restraints excluded: chain BA residue 38 LYS Chi-restraints excluded: chain BA residue 63 LEU Chi-restraints excluded: chain BA residue 151 ASP Chi-restraints excluded: chain BA residue 196 ASP Chi-restraints excluded: chain BA residue 206 ILE Chi-restraints excluded: chain BA residue 236 SER Chi-restraints excluded: chain BA residue 281 GLU Chi-restraints excluded: chain BA residue 305 VAL Chi-restraints excluded: chain BA residue 363 VAL Chi-restraints excluded: chain BA residue 467 LEU Chi-restraints excluded: chain BA residue 525 LEU Chi-restraints excluded: chain BA residue 603 LEU Chi-restraints excluded: chain BA residue 655 LEU Chi-restraints excluded: chain BA residue 664 HIS Chi-restraints excluded: chain BA residue 673 ASP Chi-restraints excluded: chain BA residue 749 THR Chi-restraints excluded: chain BB residue 69 THR Chi-restraints excluded: chain BB residue 110 THR Chi-restraints excluded: chain BB residue 142 THR Chi-restraints excluded: chain BB residue 151 LEU Chi-restraints excluded: chain BB residue 156 TRP Chi-restraints excluded: chain BB residue 169 SER Chi-restraints excluded: chain BB residue 193 ASN Chi-restraints excluded: chain BB residue 199 TRP Chi-restraints excluded: chain BB residue 240 HIS Chi-restraints excluded: chain BB residue 359 HIS Chi-restraints excluded: chain BB residue 413 LEU Chi-restraints excluded: chain BB residue 414 THR Chi-restraints excluded: chain BD residue 111 CYS Chi-restraints excluded: chain BD residue 121 VAL Chi-restraints excluded: chain BD residue 145 TRP Chi-restraints excluded: chain BD residue 152 VAL Chi-restraints excluded: chain BD residue 190 ILE Chi-restraints excluded: chain BD residue 198 ASP Chi-restraints excluded: chain BD residue 241 VAL Chi-restraints excluded: chain BD residue 295 LEU Chi-restraints excluded: chain BD residue 356 ASN Chi-restraints excluded: chain BD residue 387 HIS Chi-restraints excluded: chain BD residue 430 THR Chi-restraints excluded: chain BD residue 446 LEU Chi-restraints excluded: chain BD residue 518 VAL Chi-restraints excluded: chain BE residue 28 LEU Chi-restraints excluded: chain BE residue 89 CYS Chi-restraints excluded: chain BE residue 115 VAL Chi-restraints excluded: chain BE residue 314 THR Chi-restraints excluded: chain BE residue 374 VAL Chi-restraints excluded: chain BE residue 378 LEU Chi-restraints excluded: chain BE residue 384 HIS Chi-restraints excluded: chain BE residue 394 LEU Chi-restraints excluded: chain BE residue 410 PHE Chi-restraints excluded: chain BE residue 443 SER Chi-restraints excluded: chain BF residue 31 THR Chi-restraints excluded: chain BF residue 201 SER Chi-restraints excluded: chain BF residue 316 MET Chi-restraints excluded: chain BF residue 345 LEU Chi-restraints excluded: chain BF residue 350 THR Chi-restraints excluded: chain BF residue 355 LEU Chi-restraints excluded: chain BF residue 410 ASP Chi-restraints excluded: chain BH residue 90 PHE Chi-restraints excluded: chain BH residue 264 SER Chi-restraints excluded: chain BH residue 280 ILE Chi-restraints excluded: chain BH residue 299 THR Chi-restraints excluded: chain BI residue 34 SER Chi-restraints excluded: chain BI residue 37 THR Chi-restraints excluded: chain BI residue 58 GLU Chi-restraints excluded: chain BI residue 67 VAL Chi-restraints excluded: chain BI residue 103 THR Chi-restraints excluded: chain BI residue 108 GLU Chi-restraints excluded: chain BI residue 197 ASP Chi-restraints excluded: chain BI residue 281 GLN Chi-restraints excluded: chain BI residue 286 SER Chi-restraints excluded: chain BI residue 291 VAL Chi-restraints excluded: chain BI residue 307 ASN Chi-restraints excluded: chain BI residue 337 VAL Chi-restraints excluded: chain BJ residue 209 ILE Chi-restraints excluded: chain BJ residue 223 THR Chi-restraints excluded: chain BJ residue 256 LEU Chi-restraints excluded: chain BJ residue 262 ASP Chi-restraints excluded: chain BJ residue 275 ASP Chi-restraints excluded: chain BJ residue 298 LEU Chi-restraints excluded: chain BK residue 210 LEU Chi-restraints excluded: chain BK residue 289 SER Chi-restraints excluded: chain BK residue 313 THR Chi-restraints excluded: chain BK residue 358 LEU Chi-restraints excluded: chain BL residue 100 ASP Chi-restraints excluded: chain BL residue 241 ASP Chi-restraints excluded: chain BL residue 290 GLU Chi-restraints excluded: chain BL residue 297 GLU Chi-restraints excluded: chain BN residue 264 ASP Chi-restraints excluded: chain BO residue 79 VAL Chi-restraints excluded: chain BO residue 81 CYS Chi-restraints excluded: chain BO residue 99 ASP Chi-restraints excluded: chain BO residue 107 LEU Chi-restraints excluded: chain BO residue 231 ASP Chi-restraints excluded: chain BO residue 246 THR Chi-restraints excluded: chain BQ residue 31 VAL Chi-restraints excluded: chain BQ residue 63 SER Chi-restraints excluded: chain BQ residue 143 GLN Chi-restraints excluded: chain BQ residue 172 ASP Chi-restraints excluded: chain BR residue 17 LEU Chi-restraints excluded: chain BR residue 58 THR Chi-restraints excluded: chain BR residue 81 ILE Chi-restraints excluded: chain BR residue 105 ASN Chi-restraints excluded: chain BR residue 199 ASN Chi-restraints excluded: chain BS residue 46 THR Chi-restraints excluded: chain BS residue 82 ASP Chi-restraints excluded: chain BS residue 99 VAL Chi-restraints excluded: chain BS residue 106 ILE Chi-restraints excluded: chain BT residue 37 SER Chi-restraints excluded: chain BT residue 49 GLU Chi-restraints excluded: chain BT residue 104 ARG Chi-restraints excluded: chain BT residue 163 VAL Chi-restraints excluded: chain BT residue 170 ASP Chi-restraints excluded: chain BU residue 146 LEU Chi-restraints excluded: chain BU residue 169 SER Chi-restraints excluded: chain BW residue 125 CYS Chi-restraints excluded: chain BW residue 156 VAL Chi-restraints excluded: chain BX residue 149 VAL Chi-restraints excluded: chain BZ residue 36 ASN Chi-restraints excluded: chain BZ residue 37 PHE Chi-restraints excluded: chain BZ residue 89 VAL Chi-restraints excluded: chain BZ residue 138 LEU Chi-restraints excluded: chain BZ residue 149 THR Chi-restraints excluded: chain BZ residue 160 LEU Chi-restraints excluded: chain Ba residue 41 ASP Chi-restraints excluded: chain Ba residue 55 SER Chi-restraints excluded: chain Ba residue 65 GLU Chi-restraints excluded: chain Ba residue 93 LYS Chi-restraints excluded: chain Ba residue 138 GLU Chi-restraints excluded: chain Ba residue 140 SER Chi-restraints excluded: chain Bb residue 112 LEU Chi-restraints excluded: chain Bb residue 127 VAL Chi-restraints excluded: chain Bc residue 27 LEU Chi-restraints excluded: chain Bc residue 28 GLN Chi-restraints excluded: chain Bc residue 33 GLN Chi-restraints excluded: chain Bc residue 111 VAL Chi-restraints excluded: chain Bc residue 140 VAL Chi-restraints excluded: chain Bf residue 33 ASP Chi-restraints excluded: chain Bf residue 41 SER Chi-restraints excluded: chain Bf residue 56 LYS Chi-restraints excluded: chain Bf residue 60 PHE Chi-restraints excluded: chain Bg residue 35 LEU Chi-restraints excluded: chain Bh residue 17 VAL Chi-restraints excluded: chain Bh residue 20 SER Chi-restraints excluded: chain Bh residue 73 THR Chi-restraints excluded: chain Bh residue 89 SER Chi-restraints excluded: chain XA residue 20 SER Chi-restraints excluded: chain XA residue 156 THR Chi-restraints excluded: chain XB residue 95 THR Chi-restraints excluded: chain XB residue 117 LEU Chi-restraints excluded: chain XB residue 139 THR Chi-restraints excluded: chain XB residue 151 LEU Chi-restraints excluded: chain XB residue 227 GLN Chi-restraints excluded: chain XB residue 232 MET Chi-restraints excluded: chain XB residue 234 MET Chi-restraints excluded: chain XB residue 262 ASP Chi-restraints excluded: chain XB residue 307 LEU Chi-restraints excluded: chain XB residue 453 LEU Chi-restraints excluded: chain XB residue 542 VAL Chi-restraints excluded: chain XB residue 607 LEU Chi-restraints excluded: chain XB residue 615 ARG Chi-restraints excluded: chain XB residue 640 LEU Chi-restraints excluded: chain XB residue 646 ILE Chi-restraints excluded: chain XC residue 78 ASP Chi-restraints excluded: chain XC residue 82 ASP Chi-restraints excluded: chain XC residue 192 CYS Chi-restraints excluded: chain XC residue 213 ILE Chi-restraints excluded: chain XC residue 258 THR Chi-restraints excluded: chain XC residue 272 PHE Chi-restraints excluded: chain XC residue 301 CYS Chi-restraints excluded: chain XC residue 402 ASN Chi-restraints excluded: chain XC residue 404 VAL Chi-restraints excluded: chain XC residue 411 MET Chi-restraints excluded: chain XC residue 450 VAL Chi-restraints excluded: chain XC residue 459 VAL Chi-restraints excluded: chain XC residue 500 ASN Chi-restraints excluded: chain XC residue 515 MET Chi-restraints excluded: chain XC residue 520 ILE Chi-restraints excluded: chain XC residue 524 ASN Chi-restraints excluded: chain XC residue 583 VAL Chi-restraints excluded: chain XC residue 588 LEU Chi-restraints excluded: chain XD residue 108 VAL Chi-restraints excluded: chain XE residue 99 ASN Chi-restraints excluded: chain XE residue 134 ILE Chi-restraints excluded: chain XF residue 228 THR Chi-restraints excluded: chain XG residue 46 SER Chi-restraints excluded: chain XG residue 59 VAL Chi-restraints excluded: chain XG residue 94 VAL Chi-restraints excluded: chain XG residue 103 SER Chi-restraints excluded: chain XG residue 150 THR Chi-restraints excluded: chain XH residue 16 VAL Chi-restraints excluded: chain XH residue 88 THR Chi-restraints excluded: chain XH residue 204 TRP Chi-restraints excluded: chain XH residue 227 THR Chi-restraints excluded: chain XH residue 247 ILE Chi-restraints excluded: chain XH residue 305 THR Chi-restraints excluded: chain XH residue 327 LEU Chi-restraints excluded: chain XH residue 542 LEU Chi-restraints excluded: chain XH residue 607 VAL Chi-restraints excluded: chain XI residue 82 VAL Chi-restraints excluded: chain XI residue 172 SER Chi-restraints excluded: chain XI residue 220 TRP Chi-restraints excluded: chain XI residue 243 LEU Chi-restraints excluded: chain XI residue 258 LEU Chi-restraints excluded: chain XI residue 536 SER Chi-restraints excluded: chain XI residue 554 ASP Chi-restraints excluded: chain XI residue 629 CYS Chi-restraints excluded: chain XI residue 658 ASP Chi-restraints excluded: chain XI residue 665 LEU Chi-restraints excluded: chain XJ residue 222 ASN Chi-restraints excluded: chain XJ residue 224 THR Chi-restraints excluded: chain XJ residue 243 LEU Chi-restraints excluded: chain XJ residue 265 VAL Chi-restraints excluded: chain XJ residue 268 THR Chi-restraints excluded: chain XJ residue 280 ASN Chi-restraints excluded: chain XJ residue 298 VAL Chi-restraints excluded: chain XJ residue 307 VAL Chi-restraints excluded: chain XL residue 48 LEU Chi-restraints excluded: chain XL residue 72 ILE Chi-restraints excluded: chain XL residue 75 ASP Chi-restraints excluded: chain XL residue 82 ASP Chi-restraints excluded: chain XL residue 86 THR Chi-restraints excluded: chain XL residue 133 VAL Chi-restraints excluded: chain XL residue 146 ILE Chi-restraints excluded: chain XL residue 182 THR Chi-restraints excluded: chain XL residue 248 ILE Chi-restraints excluded: chain XL residue 350 CYS Chi-restraints excluded: chain XL residue 416 VAL Chi-restraints excluded: chain XL residue 478 LEU Chi-restraints excluded: chain XL residue 480 LEU Chi-restraints excluded: chain XL residue 523 VAL Chi-restraints excluded: chain XL residue 532 LEU Chi-restraints excluded: chain XM residue 105 GLN Chi-restraints excluded: chain XN residue 69 VAL Chi-restraints excluded: chain XN residue 72 VAL Chi-restraints excluded: chain XN residue 80 THR Chi-restraints excluded: chain XN residue 263 SER Chi-restraints excluded: chain XN residue 288 ASN Chi-restraints excluded: chain XN residue 309 LEU Chi-restraints excluded: chain XN residue 325 ASP Chi-restraints excluded: chain XN residue 349 ASP Chi-restraints excluded: chain XN residue 368 ILE Chi-restraints excluded: chain XN residue 418 THR Chi-restraints excluded: chain XN residue 419 ILE Chi-restraints excluded: chain XN residue 456 GLU Chi-restraints excluded: chain XN residue 467 VAL Chi-restraints excluded: chain XN residue 524 SER Chi-restraints excluded: chain XN residue 528 LYS Chi-restraints excluded: chain XN residue 543 LEU Chi-restraints excluded: chain XN residue 559 THR Chi-restraints excluded: chain XN residue 598 VAL Chi-restraints excluded: chain XN residue 612 LEU Chi-restraints excluded: chain XO residue 128 SER Chi-restraints excluded: chain XO residue 205 ASP Chi-restraints excluded: chain XO residue 211 ASN Chi-restraints excluded: chain XO residue 220 ILE Chi-restraints excluded: chain XO residue 323 CYS Chi-restraints excluded: chain XO residue 379 ASP Chi-restraints excluded: chain XO residue 454 LEU Chi-restraints excluded: chain XO residue 495 MET Chi-restraints excluded: chain XP residue 119 LEU Chi-restraints excluded: chain XP residue 167 VAL Chi-restraints excluded: chain XP residue 196 TRP Chi-restraints excluded: chain XP residue 201 VAL Chi-restraints excluded: chain XP residue 205 VAL Chi-restraints excluded: chain XP residue 253 THR Chi-restraints excluded: chain XP residue 261 MET Chi-restraints excluded: chain XP residue 286 VAL Chi-restraints excluded: chain XQ residue 81 ASP Chi-restraints excluded: chain XQ residue 93 LEU Chi-restraints excluded: chain XQ residue 141 LEU Chi-restraints excluded: chain XQ residue 163 ILE Chi-restraints excluded: chain XQ residue 195 LEU Chi-restraints excluded: chain XQ residue 201 PHE Chi-restraints excluded: chain XQ residue 235 THR Chi-restraints excluded: chain XQ residue 313 THR Chi-restraints excluded: chain XR residue 10 THR Chi-restraints excluded: chain XR residue 18 ILE Chi-restraints excluded: chain XR residue 30 LEU Chi-restraints excluded: chain XR residue 33 THR Chi-restraints excluded: chain XR residue 117 LEU Chi-restraints excluded: chain XR residue 142 GLN Chi-restraints excluded: chain XS residue 39 LEU Chi-restraints excluded: chain XS residue 45 ILE Chi-restraints excluded: chain XS residue 49 ILE Chi-restraints excluded: chain XS residue 133 LEU Chi-restraints excluded: chain XT residue 38 ASP Chi-restraints excluded: chain XT residue 79 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1782 random chunks: chunk 866 optimal weight: 0.9980 chunk 1122 optimal weight: 5.9990 chunk 1505 optimal weight: 2.9990 chunk 433 optimal weight: 0.8980 chunk 1303 optimal weight: 0.9990 chunk 208 optimal weight: 0.4980 chunk 392 optimal weight: 0.5980 chunk 1415 optimal weight: 0.9980 chunk 592 optimal weight: 4.9990 chunk 1453 optimal weight: 0.8980 chunk 179 optimal weight: 3.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 57 GLN ** AF 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 224 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 140 ASN ** AR 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AU 96 GLN ** AU 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 177 ASN AX 154 ASN AY 265 GLN ** Ap 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 178 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 290 GLN ** BB 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BH 102 ASN BH 212 GLN BI 87 GLN BI 333 HIS BJ 216 HIS ** BK 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 375 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 50 HIS ** BL 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BQ 151 ASN BS 69 ASN BW 18 GLN ** BW 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 66 GLN ** BZ 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 70 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bh 19 ASN XB 612 ASN ** XE 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XF 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XF 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XG 117 HIS XH 11 HIS ** XI 324 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** XI 721 GLN XJ 226 ASN ** XL 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** XM 105 GLN ** XO 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XQ 183 ASN ** XQ 282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** XQ 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XR 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XR 128 HIS XS 148 GLN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3490 r_free = 0.3490 target = 0.121790 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3062 r_free = 0.3062 target = 0.093699 restraints weight = 266499.179| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3071 r_free = 0.3071 target = 0.094996 restraints weight = 149085.810| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3073 r_free = 0.3073 target = 0.095154 restraints weight = 110566.357| |-----------------------------------------------------------------------------| r_work (final): 0.3071 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8204 moved from start: 0.3269 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.241 161328 Z= 0.237 Angle : 0.607 59.200 222071 Z= 0.319 Chirality : 0.039 0.338 24638 Planarity : 0.004 0.157 26030 Dihedral : 13.843 170.250 30629 Min Nonbonded Distance : 1.894 Molprobity Statistics. All-atom Clashscore : 11.57 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.55 % Favored : 96.44 % Rotamer: Outliers : 3.17 % Allowed : 15.98 % Favored : 80.85 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 1.65 % 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: 1.00 (0.07), residues: 17133 helix: 1.97 (0.06), residues: 7928 sheet: -0.45 (0.13), residues: 1478 loop : -0.48 (0.07), residues: 7727 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRPXO 186 HIS 0.020 0.001 HISAt 67 PHE 0.053 0.001 PHEBN 167 TYR 0.085 0.001 TYRBb 131 ARG 0.059 0.000 ARGAo 51 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 82180.19 seconds wall clock time: 1412 minutes 53.52 seconds (84773.52 seconds total)