Starting phenix.real_space_refine on Thu Dec 7 16:17:50 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sqt_25394/12_2023/7sqt_25394.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sqt_25394/12_2023/7sqt_25394.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sqt_25394/12_2023/7sqt_25394.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sqt_25394/12_2023/7sqt_25394.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sqt_25394/12_2023/7sqt_25394.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sqt_25394/12_2023/7sqt_25394.pdb" } resolution = 4.0 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.006 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 504 5.16 5 C 67536 2.51 5 N 18624 2.21 5 O 20472 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.22s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/chem_data/mon_lib" Total number of atoms: 107136 Number of models: 1 Model: "" Number of chains: 24 Chain: "A" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "B" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "C" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "D" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "E" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "F" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "G" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "H" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "I" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "J" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "K" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "L" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "M" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "N" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "O" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "P" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "Q" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "R" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "S" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "T" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "V" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "W" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "X" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Chain: "Y" Number of atoms: 4464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 4464 Classifications: {'peptide': 573} Link IDs: {'PTRANS': 32, 'TRANS': 540} Chain breaks: 2 Time building chain proxies: 39.46, per 1000 atoms: 0.37 Number of scatterers: 107136 At special positions: 0 Unit cell: (228.204, 228.204, 228.204, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 504 16.00 O 20472 8.00 N 18624 7.00 C 67536 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 28.97 Conformation dependent library (CDL) restraints added in 14.8 seconds 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25440 Finding SS restraints... Secondary structure from input PDB file: 600 helices and 120 sheets defined 41.7% alpha, 19.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.70 Creating SS restraints... Processing helix chain 'A' and resid 45 through 47 No H-bonds generated for 'chain 'A' and resid 45 through 47' Processing helix chain 'A' and resid 48 through 53 Processing helix chain 'A' and resid 64 through 78 Processing helix chain 'A' and resid 148 through 153 Processing helix chain 'A' and resid 154 through 170 Processing helix chain 'A' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY A 175 " --> pdb=" O LYS A 172 " (cutoff:3.500A) Processing helix chain 'A' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP A 218 " --> pdb=" O ILE A 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS A 219 " --> pdb=" O ARG A 215 " (cutoff:3.500A) Processing helix chain 'A' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA A 231 " --> pdb=" O GLY A 228 " (cutoff:3.500A) Processing helix chain 'A' and resid 335 through 351 Processing helix chain 'A' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU A 360 " --> pdb=" O TRP A 356 " (cutoff:3.500A) Processing helix chain 'A' and resid 365 through 367 No H-bonds generated for 'chain 'A' and resid 365 through 367' Processing helix chain 'A' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA A 375 " --> pdb=" O ASN A 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 372 through 375' Processing helix chain 'A' and resid 376 through 381 Processing helix chain 'A' and resid 394 through 403 Processing helix chain 'A' and resid 422 through 427 Processing helix chain 'A' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA A 431 " --> pdb=" O ARG A 427 " (cutoff:3.500A) Processing helix chain 'A' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS A 452 " --> pdb=" O SER A 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR A 462 " --> pdb=" O PHE A 458 " (cutoff:3.500A) Processing helix chain 'A' and resid 465 through 470 Processing helix chain 'A' and resid 500 through 502 No H-bonds generated for 'chain 'A' and resid 500 through 502' Processing helix chain 'A' and resid 503 through 511 Processing helix chain 'A' and resid 512 through 525 Processing helix chain 'A' and resid 529 through 546 Processing helix chain 'A' and resid 561 through 575 Processing helix chain 'A' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA A 600 " --> pdb=" O MET A 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG A 601 " --> pdb=" O ALA A 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 596 through 601' Processing helix chain 'A' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE A 610 " --> pdb=" O SER A 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR A 611 " --> pdb=" O GLY A 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 607 through 611' Processing helix chain 'B' and resid 45 through 47 No H-bonds generated for 'chain 'B' and resid 45 through 47' Processing helix chain 'B' and resid 48 through 53 Processing helix chain 'B' and resid 64 through 78 Processing helix chain 'B' and resid 148 through 153 Processing helix chain 'B' and resid 154 through 170 Processing helix chain 'B' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY B 175 " --> pdb=" O LYS B 172 " (cutoff:3.500A) Processing helix chain 'B' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP B 218 " --> pdb=" O ILE B 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS B 219 " --> pdb=" O ARG B 215 " (cutoff:3.500A) Processing helix chain 'B' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA B 231 " --> pdb=" O GLY B 228 " (cutoff:3.500A) Processing helix chain 'B' and resid 335 through 351 Processing helix chain 'B' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU B 360 " --> pdb=" O TRP B 356 " (cutoff:3.500A) Processing helix chain 'B' and resid 365 through 367 No H-bonds generated for 'chain 'B' and resid 365 through 367' Processing helix chain 'B' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA B 375 " --> pdb=" O ASN B 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 372 through 375' Processing helix chain 'B' and resid 376 through 381 Processing helix chain 'B' and resid 394 through 403 Processing helix chain 'B' and resid 422 through 427 Processing helix chain 'B' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA B 431 " --> pdb=" O ARG B 427 " (cutoff:3.500A) Processing helix chain 'B' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS B 452 " --> pdb=" O SER B 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR B 462 " --> pdb=" O PHE B 458 " (cutoff:3.500A) Processing helix chain 'B' and resid 465 through 470 Processing helix chain 'B' and resid 500 through 502 No H-bonds generated for 'chain 'B' and resid 500 through 502' Processing helix chain 'B' and resid 503 through 511 Processing helix chain 'B' and resid 512 through 525 Processing helix chain 'B' and resid 529 through 546 Processing helix chain 'B' and resid 561 through 575 Processing helix chain 'B' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA B 600 " --> pdb=" O MET B 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG B 601 " --> pdb=" O ALA B 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 596 through 601' Processing helix chain 'B' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE B 610 " --> pdb=" O SER B 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR B 611 " --> pdb=" O GLY B 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 607 through 611' Processing helix chain 'C' and resid 45 through 47 No H-bonds generated for 'chain 'C' and resid 45 through 47' Processing helix chain 'C' and resid 48 through 53 Processing helix chain 'C' and resid 64 through 78 Processing helix chain 'C' and resid 148 through 153 Processing helix chain 'C' and resid 154 through 170 Processing helix chain 'C' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY C 175 " --> pdb=" O LYS C 172 " (cutoff:3.500A) Processing helix chain 'C' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP C 218 " --> pdb=" O ILE C 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS C 219 " --> pdb=" O ARG C 215 " (cutoff:3.500A) Processing helix chain 'C' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA C 231 " --> pdb=" O GLY C 228 " (cutoff:3.500A) Processing helix chain 'C' and resid 335 through 351 Processing helix chain 'C' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU C 360 " --> pdb=" O TRP C 356 " (cutoff:3.500A) Processing helix chain 'C' and resid 365 through 367 No H-bonds generated for 'chain 'C' and resid 365 through 367' Processing helix chain 'C' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA C 375 " --> pdb=" O ASN C 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 372 through 375' Processing helix chain 'C' and resid 376 through 381 Processing helix chain 'C' and resid 394 through 403 Processing helix chain 'C' and resid 422 through 427 Processing helix chain 'C' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA C 431 " --> pdb=" O ARG C 427 " (cutoff:3.500A) Processing helix chain 'C' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS C 452 " --> pdb=" O SER C 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR C 462 " --> pdb=" O PHE C 458 " (cutoff:3.500A) Processing helix chain 'C' and resid 465 through 470 Processing helix chain 'C' and resid 500 through 502 No H-bonds generated for 'chain 'C' and resid 500 through 502' Processing helix chain 'C' and resid 503 through 511 Processing helix chain 'C' and resid 512 through 525 Processing helix chain 'C' and resid 529 through 546 Processing helix chain 'C' and resid 561 through 575 Processing helix chain 'C' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA C 600 " --> pdb=" O MET C 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG C 601 " --> pdb=" O ALA C 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 596 through 601' Processing helix chain 'C' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE C 610 " --> pdb=" O SER C 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR C 611 " --> pdb=" O GLY C 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 607 through 611' Processing helix chain 'D' and resid 45 through 47 No H-bonds generated for 'chain 'D' and resid 45 through 47' Processing helix chain 'D' and resid 48 through 53 Processing helix chain 'D' and resid 64 through 78 Processing helix chain 'D' and resid 148 through 153 Processing helix chain 'D' and resid 154 through 170 Processing helix chain 'D' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY D 175 " --> pdb=" O LYS D 172 " (cutoff:3.500A) Processing helix chain 'D' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP D 218 " --> pdb=" O ILE D 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS D 219 " --> pdb=" O ARG D 215 " (cutoff:3.500A) Processing helix chain 'D' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA D 231 " --> pdb=" O GLY D 228 " (cutoff:3.500A) Processing helix chain 'D' and resid 335 through 351 Processing helix chain 'D' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU D 360 " --> pdb=" O TRP D 356 " (cutoff:3.500A) Processing helix chain 'D' and resid 365 through 367 No H-bonds generated for 'chain 'D' and resid 365 through 367' Processing helix chain 'D' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA D 375 " --> pdb=" O ASN D 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 372 through 375' Processing helix chain 'D' and resid 376 through 381 Processing helix chain 'D' and resid 394 through 403 Processing helix chain 'D' and resid 422 through 427 Processing helix chain 'D' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA D 431 " --> pdb=" O ARG D 427 " (cutoff:3.500A) Processing helix chain 'D' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS D 452 " --> pdb=" O SER D 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR D 462 " --> pdb=" O PHE D 458 " (cutoff:3.500A) Processing helix chain 'D' and resid 465 through 470 Processing helix chain 'D' and resid 500 through 502 No H-bonds generated for 'chain 'D' and resid 500 through 502' Processing helix chain 'D' and resid 503 through 511 Processing helix chain 'D' and resid 512 through 525 Processing helix chain 'D' and resid 529 through 546 Processing helix chain 'D' and resid 561 through 575 Processing helix chain 'D' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA D 600 " --> pdb=" O MET D 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG D 601 " --> pdb=" O ALA D 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 596 through 601' Processing helix chain 'D' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE D 610 " --> pdb=" O SER D 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR D 611 " --> pdb=" O GLY D 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 607 through 611' Processing helix chain 'E' and resid 45 through 47 No H-bonds generated for 'chain 'E' and resid 45 through 47' Processing helix chain 'E' and resid 48 through 53 Processing helix chain 'E' and resid 64 through 78 Processing helix chain 'E' and resid 148 through 153 Processing helix chain 'E' and resid 154 through 170 Processing helix chain 'E' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY E 175 " --> pdb=" O LYS E 172 " (cutoff:3.500A) Processing helix chain 'E' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP E 218 " --> pdb=" O ILE E 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS E 219 " --> pdb=" O ARG E 215 " (cutoff:3.500A) Processing helix chain 'E' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA E 231 " --> pdb=" O GLY E 228 " (cutoff:3.500A) Processing helix chain 'E' and resid 335 through 351 Processing helix chain 'E' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU E 360 " --> pdb=" O TRP E 356 " (cutoff:3.500A) Processing helix chain 'E' and resid 365 through 367 No H-bonds generated for 'chain 'E' and resid 365 through 367' Processing helix chain 'E' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA E 375 " --> pdb=" O ASN E 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 372 through 375' Processing helix chain 'E' and resid 376 through 381 Processing helix chain 'E' and resid 394 through 403 Processing helix chain 'E' and resid 422 through 427 Processing helix chain 'E' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA E 431 " --> pdb=" O ARG E 427 " (cutoff:3.500A) Processing helix chain 'E' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS E 452 " --> pdb=" O SER E 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR E 462 " --> pdb=" O PHE E 458 " (cutoff:3.500A) Processing helix chain 'E' and resid 465 through 470 Processing helix chain 'E' and resid 500 through 502 No H-bonds generated for 'chain 'E' and resid 500 through 502' Processing helix chain 'E' and resid 503 through 511 Processing helix chain 'E' and resid 512 through 525 Processing helix chain 'E' and resid 529 through 546 Processing helix chain 'E' and resid 561 through 575 Processing helix chain 'E' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA E 600 " --> pdb=" O MET E 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG E 601 " --> pdb=" O ALA E 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 596 through 601' Processing helix chain 'E' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE E 610 " --> pdb=" O SER E 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR E 611 " --> pdb=" O GLY E 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 607 through 611' Processing helix chain 'F' and resid 45 through 47 No H-bonds generated for 'chain 'F' and resid 45 through 47' Processing helix chain 'F' and resid 48 through 53 Processing helix chain 'F' and resid 64 through 78 Processing helix chain 'F' and resid 148 through 153 Processing helix chain 'F' and resid 154 through 170 Processing helix chain 'F' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY F 175 " --> pdb=" O LYS F 172 " (cutoff:3.500A) Processing helix chain 'F' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP F 218 " --> pdb=" O ILE F 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS F 219 " --> pdb=" O ARG F 215 " (cutoff:3.500A) Processing helix chain 'F' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA F 231 " --> pdb=" O GLY F 228 " (cutoff:3.500A) Processing helix chain 'F' and resid 335 through 351 Processing helix chain 'F' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU F 360 " --> pdb=" O TRP F 356 " (cutoff:3.500A) Processing helix chain 'F' and resid 365 through 367 No H-bonds generated for 'chain 'F' and resid 365 through 367' Processing helix chain 'F' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA F 375 " --> pdb=" O ASN F 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 372 through 375' Processing helix chain 'F' and resid 376 through 381 Processing helix chain 'F' and resid 394 through 403 Processing helix chain 'F' and resid 422 through 427 Processing helix chain 'F' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA F 431 " --> pdb=" O ARG F 427 " (cutoff:3.500A) Processing helix chain 'F' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS F 452 " --> pdb=" O SER F 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR F 462 " --> pdb=" O PHE F 458 " (cutoff:3.500A) Processing helix chain 'F' and resid 465 through 470 Processing helix chain 'F' and resid 500 through 502 No H-bonds generated for 'chain 'F' and resid 500 through 502' Processing helix chain 'F' and resid 503 through 511 Processing helix chain 'F' and resid 512 through 525 Processing helix chain 'F' and resid 529 through 546 Processing helix chain 'F' and resid 561 through 575 Processing helix chain 'F' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA F 600 " --> pdb=" O MET F 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG F 601 " --> pdb=" O ALA F 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 596 through 601' Processing helix chain 'F' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE F 610 " --> pdb=" O SER F 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR F 611 " --> pdb=" O GLY F 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 607 through 611' Processing helix chain 'G' and resid 45 through 47 No H-bonds generated for 'chain 'G' and resid 45 through 47' Processing helix chain 'G' and resid 48 through 53 Processing helix chain 'G' and resid 64 through 78 Processing helix chain 'G' and resid 148 through 153 Processing helix chain 'G' and resid 154 through 170 Processing helix chain 'G' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY G 175 " --> pdb=" O LYS G 172 " (cutoff:3.500A) Processing helix chain 'G' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP G 218 " --> pdb=" O ILE G 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS G 219 " --> pdb=" O ARG G 215 " (cutoff:3.500A) Processing helix chain 'G' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA G 231 " --> pdb=" O GLY G 228 " (cutoff:3.500A) Processing helix chain 'G' and resid 335 through 351 Processing helix chain 'G' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU G 360 " --> pdb=" O TRP G 356 " (cutoff:3.500A) Processing helix chain 'G' and resid 365 through 367 No H-bonds generated for 'chain 'G' and resid 365 through 367' Processing helix chain 'G' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA G 375 " --> pdb=" O ASN G 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 372 through 375' Processing helix chain 'G' and resid 376 through 381 Processing helix chain 'G' and resid 394 through 403 Processing helix chain 'G' and resid 422 through 427 Processing helix chain 'G' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA G 431 " --> pdb=" O ARG G 427 " (cutoff:3.500A) Processing helix chain 'G' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS G 452 " --> pdb=" O SER G 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR G 462 " --> pdb=" O PHE G 458 " (cutoff:3.500A) Processing helix chain 'G' and resid 465 through 470 Processing helix chain 'G' and resid 500 through 502 No H-bonds generated for 'chain 'G' and resid 500 through 502' Processing helix chain 'G' and resid 503 through 511 Processing helix chain 'G' and resid 512 through 525 Processing helix chain 'G' and resid 529 through 546 Processing helix chain 'G' and resid 561 through 575 Processing helix chain 'G' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA G 600 " --> pdb=" O MET G 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG G 601 " --> pdb=" O ALA G 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 596 through 601' Processing helix chain 'G' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE G 610 " --> pdb=" O SER G 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR G 611 " --> pdb=" O GLY G 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 607 through 611' Processing helix chain 'H' and resid 45 through 47 No H-bonds generated for 'chain 'H' and resid 45 through 47' Processing helix chain 'H' and resid 48 through 53 Processing helix chain 'H' and resid 64 through 78 Processing helix chain 'H' and resid 148 through 153 Processing helix chain 'H' and resid 154 through 170 Processing helix chain 'H' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY H 175 " --> pdb=" O LYS H 172 " (cutoff:3.500A) Processing helix chain 'H' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP H 218 " --> pdb=" O ILE H 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS H 219 " --> pdb=" O ARG H 215 " (cutoff:3.500A) Processing helix chain 'H' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA H 231 " --> pdb=" O GLY H 228 " (cutoff:3.500A) Processing helix chain 'H' and resid 335 through 351 Processing helix chain 'H' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU H 360 " --> pdb=" O TRP H 356 " (cutoff:3.500A) Processing helix chain 'H' and resid 365 through 367 No H-bonds generated for 'chain 'H' and resid 365 through 367' Processing helix chain 'H' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA H 375 " --> pdb=" O ASN H 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 372 through 375' Processing helix chain 'H' and resid 376 through 381 Processing helix chain 'H' and resid 394 through 403 Processing helix chain 'H' and resid 422 through 427 Processing helix chain 'H' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA H 431 " --> pdb=" O ARG H 427 " (cutoff:3.500A) Processing helix chain 'H' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS H 452 " --> pdb=" O SER H 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR H 462 " --> pdb=" O PHE H 458 " (cutoff:3.500A) Processing helix chain 'H' and resid 465 through 470 Processing helix chain 'H' and resid 500 through 502 No H-bonds generated for 'chain 'H' and resid 500 through 502' Processing helix chain 'H' and resid 503 through 511 Processing helix chain 'H' and resid 512 through 525 Processing helix chain 'H' and resid 529 through 546 Processing helix chain 'H' and resid 561 through 575 Processing helix chain 'H' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA H 600 " --> pdb=" O MET H 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG H 601 " --> pdb=" O ALA H 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 596 through 601' Processing helix chain 'H' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE H 610 " --> pdb=" O SER H 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR H 611 " --> pdb=" O GLY H 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 607 through 611' Processing helix chain 'I' and resid 45 through 47 No H-bonds generated for 'chain 'I' and resid 45 through 47' Processing helix chain 'I' and resid 48 through 53 Processing helix chain 'I' and resid 64 through 78 Processing helix chain 'I' and resid 148 through 153 Processing helix chain 'I' and resid 154 through 170 Processing helix chain 'I' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY I 175 " --> pdb=" O LYS I 172 " (cutoff:3.500A) Processing helix chain 'I' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP I 218 " --> pdb=" O ILE I 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS I 219 " --> pdb=" O ARG I 215 " (cutoff:3.500A) Processing helix chain 'I' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA I 231 " --> pdb=" O GLY I 228 " (cutoff:3.500A) Processing helix chain 'I' and resid 335 through 351 Processing helix chain 'I' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU I 360 " --> pdb=" O TRP I 356 " (cutoff:3.500A) Processing helix chain 'I' and resid 365 through 367 No H-bonds generated for 'chain 'I' and resid 365 through 367' Processing helix chain 'I' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA I 375 " --> pdb=" O ASN I 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 372 through 375' Processing helix chain 'I' and resid 376 through 381 Processing helix chain 'I' and resid 394 through 403 Processing helix chain 'I' and resid 422 through 427 Processing helix chain 'I' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA I 431 " --> pdb=" O ARG I 427 " (cutoff:3.500A) Processing helix chain 'I' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS I 452 " --> pdb=" O SER I 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR I 462 " --> pdb=" O PHE I 458 " (cutoff:3.500A) Processing helix chain 'I' and resid 465 through 470 Processing helix chain 'I' and resid 500 through 502 No H-bonds generated for 'chain 'I' and resid 500 through 502' Processing helix chain 'I' and resid 503 through 511 Processing helix chain 'I' and resid 512 through 525 Processing helix chain 'I' and resid 529 through 546 Processing helix chain 'I' and resid 561 through 575 Processing helix chain 'I' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA I 600 " --> pdb=" O MET I 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG I 601 " --> pdb=" O ALA I 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 596 through 601' Processing helix chain 'I' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE I 610 " --> pdb=" O SER I 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR I 611 " --> pdb=" O GLY I 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 607 through 611' Processing helix chain 'J' and resid 45 through 47 No H-bonds generated for 'chain 'J' and resid 45 through 47' Processing helix chain 'J' and resid 48 through 53 Processing helix chain 'J' and resid 64 through 78 Processing helix chain 'J' and resid 148 through 153 Processing helix chain 'J' and resid 154 through 170 Processing helix chain 'J' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY J 175 " --> pdb=" O LYS J 172 " (cutoff:3.500A) Processing helix chain 'J' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP J 218 " --> pdb=" O ILE J 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS J 219 " --> pdb=" O ARG J 215 " (cutoff:3.500A) Processing helix chain 'J' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA J 231 " --> pdb=" O GLY J 228 " (cutoff:3.500A) Processing helix chain 'J' and resid 335 through 351 Processing helix chain 'J' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU J 360 " --> pdb=" O TRP J 356 " (cutoff:3.500A) Processing helix chain 'J' and resid 365 through 367 No H-bonds generated for 'chain 'J' and resid 365 through 367' Processing helix chain 'J' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA J 375 " --> pdb=" O ASN J 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 372 through 375' Processing helix chain 'J' and resid 376 through 381 Processing helix chain 'J' and resid 394 through 403 Processing helix chain 'J' and resid 422 through 427 Processing helix chain 'J' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA J 431 " --> pdb=" O ARG J 427 " (cutoff:3.500A) Processing helix chain 'J' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS J 452 " --> pdb=" O SER J 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR J 462 " --> pdb=" O PHE J 458 " (cutoff:3.500A) Processing helix chain 'J' and resid 465 through 470 Processing helix chain 'J' and resid 500 through 502 No H-bonds generated for 'chain 'J' and resid 500 through 502' Processing helix chain 'J' and resid 503 through 511 Processing helix chain 'J' and resid 512 through 525 Processing helix chain 'J' and resid 529 through 546 Processing helix chain 'J' and resid 561 through 575 Processing helix chain 'J' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA J 600 " --> pdb=" O MET J 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG J 601 " --> pdb=" O ALA J 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 596 through 601' Processing helix chain 'J' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE J 610 " --> pdb=" O SER J 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR J 611 " --> pdb=" O GLY J 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 607 through 611' Processing helix chain 'K' and resid 45 through 47 No H-bonds generated for 'chain 'K' and resid 45 through 47' Processing helix chain 'K' and resid 48 through 53 Processing helix chain 'K' and resid 64 through 78 Processing helix chain 'K' and resid 148 through 153 Processing helix chain 'K' and resid 154 through 170 Processing helix chain 'K' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY K 175 " --> pdb=" O LYS K 172 " (cutoff:3.500A) Processing helix chain 'K' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP K 218 " --> pdb=" O ILE K 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS K 219 " --> pdb=" O ARG K 215 " (cutoff:3.500A) Processing helix chain 'K' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA K 231 " --> pdb=" O GLY K 228 " (cutoff:3.500A) Processing helix chain 'K' and resid 335 through 351 Processing helix chain 'K' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU K 360 " --> pdb=" O TRP K 356 " (cutoff:3.500A) Processing helix chain 'K' and resid 365 through 367 No H-bonds generated for 'chain 'K' and resid 365 through 367' Processing helix chain 'K' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA K 375 " --> pdb=" O ASN K 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 372 through 375' Processing helix chain 'K' and resid 376 through 381 Processing helix chain 'K' and resid 394 through 403 Processing helix chain 'K' and resid 422 through 427 Processing helix chain 'K' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA K 431 " --> pdb=" O ARG K 427 " (cutoff:3.500A) Processing helix chain 'K' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS K 452 " --> pdb=" O SER K 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR K 462 " --> pdb=" O PHE K 458 " (cutoff:3.500A) Processing helix chain 'K' and resid 465 through 470 Processing helix chain 'K' and resid 500 through 502 No H-bonds generated for 'chain 'K' and resid 500 through 502' Processing helix chain 'K' and resid 503 through 511 Processing helix chain 'K' and resid 512 through 525 Processing helix chain 'K' and resid 529 through 546 Processing helix chain 'K' and resid 561 through 575 Processing helix chain 'K' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA K 600 " --> pdb=" O MET K 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG K 601 " --> pdb=" O ALA K 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 596 through 601' Processing helix chain 'K' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE K 610 " --> pdb=" O SER K 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR K 611 " --> pdb=" O GLY K 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 607 through 611' Processing helix chain 'L' and resid 45 through 47 No H-bonds generated for 'chain 'L' and resid 45 through 47' Processing helix chain 'L' and resid 48 through 53 Processing helix chain 'L' and resid 64 through 78 Processing helix chain 'L' and resid 148 through 153 Processing helix chain 'L' and resid 154 through 170 Processing helix chain 'L' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY L 175 " --> pdb=" O LYS L 172 " (cutoff:3.500A) Processing helix chain 'L' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP L 218 " --> pdb=" O ILE L 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS L 219 " --> pdb=" O ARG L 215 " (cutoff:3.500A) Processing helix chain 'L' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA L 231 " --> pdb=" O GLY L 228 " (cutoff:3.500A) Processing helix chain 'L' and resid 335 through 351 Processing helix chain 'L' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU L 360 " --> pdb=" O TRP L 356 " (cutoff:3.500A) Processing helix chain 'L' and resid 365 through 367 No H-bonds generated for 'chain 'L' and resid 365 through 367' Processing helix chain 'L' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA L 375 " --> pdb=" O ASN L 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 372 through 375' Processing helix chain 'L' and resid 376 through 381 Processing helix chain 'L' and resid 394 through 403 Processing helix chain 'L' and resid 422 through 427 Processing helix chain 'L' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA L 431 " --> pdb=" O ARG L 427 " (cutoff:3.500A) Processing helix chain 'L' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS L 452 " --> pdb=" O SER L 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR L 462 " --> pdb=" O PHE L 458 " (cutoff:3.500A) Processing helix chain 'L' and resid 465 through 470 Processing helix chain 'L' and resid 500 through 502 No H-bonds generated for 'chain 'L' and resid 500 through 502' Processing helix chain 'L' and resid 503 through 511 Processing helix chain 'L' and resid 512 through 525 Processing helix chain 'L' and resid 529 through 546 Processing helix chain 'L' and resid 561 through 575 Processing helix chain 'L' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA L 600 " --> pdb=" O MET L 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG L 601 " --> pdb=" O ALA L 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 596 through 601' Processing helix chain 'L' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE L 610 " --> pdb=" O SER L 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR L 611 " --> pdb=" O GLY L 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 607 through 611' Processing helix chain 'M' and resid 45 through 47 No H-bonds generated for 'chain 'M' and resid 45 through 47' Processing helix chain 'M' and resid 48 through 53 Processing helix chain 'M' and resid 64 through 78 Processing helix chain 'M' and resid 148 through 153 Processing helix chain 'M' and resid 154 through 170 Processing helix chain 'M' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY M 175 " --> pdb=" O LYS M 172 " (cutoff:3.500A) Processing helix chain 'M' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP M 218 " --> pdb=" O ILE M 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS M 219 " --> pdb=" O ARG M 215 " (cutoff:3.500A) Processing helix chain 'M' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA M 231 " --> pdb=" O GLY M 228 " (cutoff:3.500A) Processing helix chain 'M' and resid 335 through 351 Processing helix chain 'M' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU M 360 " --> pdb=" O TRP M 356 " (cutoff:3.500A) Processing helix chain 'M' and resid 365 through 367 No H-bonds generated for 'chain 'M' and resid 365 through 367' Processing helix chain 'M' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA M 375 " --> pdb=" O ASN M 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 372 through 375' Processing helix chain 'M' and resid 376 through 381 Processing helix chain 'M' and resid 394 through 403 Processing helix chain 'M' and resid 422 through 427 Processing helix chain 'M' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA M 431 " --> pdb=" O ARG M 427 " (cutoff:3.500A) Processing helix chain 'M' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS M 452 " --> pdb=" O SER M 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR M 462 " --> pdb=" O PHE M 458 " (cutoff:3.500A) Processing helix chain 'M' and resid 465 through 470 Processing helix chain 'M' and resid 500 through 502 No H-bonds generated for 'chain 'M' and resid 500 through 502' Processing helix chain 'M' and resid 503 through 511 Processing helix chain 'M' and resid 512 through 525 Processing helix chain 'M' and resid 529 through 546 Processing helix chain 'M' and resid 561 through 575 Processing helix chain 'M' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA M 600 " --> pdb=" O MET M 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG M 601 " --> pdb=" O ALA M 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 596 through 601' Processing helix chain 'M' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE M 610 " --> pdb=" O SER M 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR M 611 " --> pdb=" O GLY M 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 607 through 611' Processing helix chain 'N' and resid 45 through 47 No H-bonds generated for 'chain 'N' and resid 45 through 47' Processing helix chain 'N' and resid 48 through 53 Processing helix chain 'N' and resid 64 through 78 Processing helix chain 'N' and resid 148 through 153 Processing helix chain 'N' and resid 154 through 170 Processing helix chain 'N' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY N 175 " --> pdb=" O LYS N 172 " (cutoff:3.500A) Processing helix chain 'N' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP N 218 " --> pdb=" O ILE N 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS N 219 " --> pdb=" O ARG N 215 " (cutoff:3.500A) Processing helix chain 'N' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA N 231 " --> pdb=" O GLY N 228 " (cutoff:3.500A) Processing helix chain 'N' and resid 335 through 351 Processing helix chain 'N' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU N 360 " --> pdb=" O TRP N 356 " (cutoff:3.500A) Processing helix chain 'N' and resid 365 through 367 No H-bonds generated for 'chain 'N' and resid 365 through 367' Processing helix chain 'N' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA N 375 " --> pdb=" O ASN N 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 372 through 375' Processing helix chain 'N' and resid 376 through 381 Processing helix chain 'N' and resid 394 through 403 Processing helix chain 'N' and resid 422 through 427 Processing helix chain 'N' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA N 431 " --> pdb=" O ARG N 427 " (cutoff:3.500A) Processing helix chain 'N' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS N 452 " --> pdb=" O SER N 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR N 462 " --> pdb=" O PHE N 458 " (cutoff:3.500A) Processing helix chain 'N' and resid 465 through 470 Processing helix chain 'N' and resid 500 through 502 No H-bonds generated for 'chain 'N' and resid 500 through 502' Processing helix chain 'N' and resid 503 through 511 Processing helix chain 'N' and resid 512 through 525 Processing helix chain 'N' and resid 529 through 546 Processing helix chain 'N' and resid 561 through 575 Processing helix chain 'N' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA N 600 " --> pdb=" O MET N 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG N 601 " --> pdb=" O ALA N 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 596 through 601' Processing helix chain 'N' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE N 610 " --> pdb=" O SER N 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR N 611 " --> pdb=" O GLY N 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 607 through 611' Processing helix chain 'O' and resid 45 through 47 No H-bonds generated for 'chain 'O' and resid 45 through 47' Processing helix chain 'O' and resid 48 through 53 Processing helix chain 'O' and resid 64 through 78 Processing helix chain 'O' and resid 148 through 153 Processing helix chain 'O' and resid 154 through 170 Processing helix chain 'O' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY O 175 " --> pdb=" O LYS O 172 " (cutoff:3.500A) Processing helix chain 'O' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP O 218 " --> pdb=" O ILE O 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS O 219 " --> pdb=" O ARG O 215 " (cutoff:3.500A) Processing helix chain 'O' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA O 231 " --> pdb=" O GLY O 228 " (cutoff:3.500A) Processing helix chain 'O' and resid 335 through 351 Processing helix chain 'O' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU O 360 " --> pdb=" O TRP O 356 " (cutoff:3.500A) Processing helix chain 'O' and resid 365 through 367 No H-bonds generated for 'chain 'O' and resid 365 through 367' Processing helix chain 'O' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA O 375 " --> pdb=" O ASN O 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 372 through 375' Processing helix chain 'O' and resid 376 through 381 Processing helix chain 'O' and resid 394 through 403 Processing helix chain 'O' and resid 422 through 427 Processing helix chain 'O' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA O 431 " --> pdb=" O ARG O 427 " (cutoff:3.500A) Processing helix chain 'O' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS O 452 " --> pdb=" O SER O 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR O 462 " --> pdb=" O PHE O 458 " (cutoff:3.500A) Processing helix chain 'O' and resid 465 through 470 Processing helix chain 'O' and resid 500 through 502 No H-bonds generated for 'chain 'O' and resid 500 through 502' Processing helix chain 'O' and resid 503 through 511 Processing helix chain 'O' and resid 512 through 525 Processing helix chain 'O' and resid 529 through 546 Processing helix chain 'O' and resid 561 through 575 Processing helix chain 'O' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA O 600 " --> pdb=" O MET O 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG O 601 " --> pdb=" O ALA O 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 596 through 601' Processing helix chain 'O' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE O 610 " --> pdb=" O SER O 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR O 611 " --> pdb=" O GLY O 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 607 through 611' Processing helix chain 'P' and resid 45 through 47 No H-bonds generated for 'chain 'P' and resid 45 through 47' Processing helix chain 'P' and resid 48 through 53 Processing helix chain 'P' and resid 64 through 78 Processing helix chain 'P' and resid 148 through 153 Processing helix chain 'P' and resid 154 through 170 Processing helix chain 'P' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY P 175 " --> pdb=" O LYS P 172 " (cutoff:3.500A) Processing helix chain 'P' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP P 218 " --> pdb=" O ILE P 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS P 219 " --> pdb=" O ARG P 215 " (cutoff:3.500A) Processing helix chain 'P' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA P 231 " --> pdb=" O GLY P 228 " (cutoff:3.500A) Processing helix chain 'P' and resid 335 through 351 Processing helix chain 'P' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU P 360 " --> pdb=" O TRP P 356 " (cutoff:3.500A) Processing helix chain 'P' and resid 365 through 367 No H-bonds generated for 'chain 'P' and resid 365 through 367' Processing helix chain 'P' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA P 375 " --> pdb=" O ASN P 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 372 through 375' Processing helix chain 'P' and resid 376 through 381 Processing helix chain 'P' and resid 394 through 403 Processing helix chain 'P' and resid 422 through 427 Processing helix chain 'P' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA P 431 " --> pdb=" O ARG P 427 " (cutoff:3.500A) Processing helix chain 'P' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS P 452 " --> pdb=" O SER P 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR P 462 " --> pdb=" O PHE P 458 " (cutoff:3.500A) Processing helix chain 'P' and resid 465 through 470 Processing helix chain 'P' and resid 500 through 502 No H-bonds generated for 'chain 'P' and resid 500 through 502' Processing helix chain 'P' and resid 503 through 511 Processing helix chain 'P' and resid 512 through 525 Processing helix chain 'P' and resid 529 through 546 Processing helix chain 'P' and resid 561 through 575 Processing helix chain 'P' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA P 600 " --> pdb=" O MET P 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG P 601 " --> pdb=" O ALA P 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 596 through 601' Processing helix chain 'P' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE P 610 " --> pdb=" O SER P 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR P 611 " --> pdb=" O GLY P 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 607 through 611' Processing helix chain 'Q' and resid 45 through 47 No H-bonds generated for 'chain 'Q' and resid 45 through 47' Processing helix chain 'Q' and resid 48 through 53 Processing helix chain 'Q' and resid 64 through 78 Processing helix chain 'Q' and resid 148 through 153 Processing helix chain 'Q' and resid 154 through 170 Processing helix chain 'Q' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY Q 175 " --> pdb=" O LYS Q 172 " (cutoff:3.500A) Processing helix chain 'Q' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP Q 218 " --> pdb=" O ILE Q 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS Q 219 " --> pdb=" O ARG Q 215 " (cutoff:3.500A) Processing helix chain 'Q' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA Q 231 " --> pdb=" O GLY Q 228 " (cutoff:3.500A) Processing helix chain 'Q' and resid 335 through 351 Processing helix chain 'Q' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU Q 360 " --> pdb=" O TRP Q 356 " (cutoff:3.500A) Processing helix chain 'Q' and resid 365 through 367 No H-bonds generated for 'chain 'Q' and resid 365 through 367' Processing helix chain 'Q' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA Q 375 " --> pdb=" O ASN Q 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 372 through 375' Processing helix chain 'Q' and resid 376 through 381 Processing helix chain 'Q' and resid 394 through 403 Processing helix chain 'Q' and resid 422 through 427 Processing helix chain 'Q' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA Q 431 " --> pdb=" O ARG Q 427 " (cutoff:3.500A) Processing helix chain 'Q' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS Q 452 " --> pdb=" O SER Q 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR Q 462 " --> pdb=" O PHE Q 458 " (cutoff:3.500A) Processing helix chain 'Q' and resid 465 through 470 Processing helix chain 'Q' and resid 500 through 502 No H-bonds generated for 'chain 'Q' and resid 500 through 502' Processing helix chain 'Q' and resid 503 through 511 Processing helix chain 'Q' and resid 512 through 525 Processing helix chain 'Q' and resid 529 through 546 Processing helix chain 'Q' and resid 561 through 575 Processing helix chain 'Q' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA Q 600 " --> pdb=" O MET Q 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG Q 601 " --> pdb=" O ALA Q 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 596 through 601' Processing helix chain 'Q' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE Q 610 " --> pdb=" O SER Q 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR Q 611 " --> pdb=" O GLY Q 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 607 through 611' Processing helix chain 'R' and resid 45 through 47 No H-bonds generated for 'chain 'R' and resid 45 through 47' Processing helix chain 'R' and resid 48 through 53 Processing helix chain 'R' and resid 64 through 78 Processing helix chain 'R' and resid 148 through 153 Processing helix chain 'R' and resid 154 through 170 Processing helix chain 'R' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY R 175 " --> pdb=" O LYS R 172 " (cutoff:3.500A) Processing helix chain 'R' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP R 218 " --> pdb=" O ILE R 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS R 219 " --> pdb=" O ARG R 215 " (cutoff:3.500A) Processing helix chain 'R' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA R 231 " --> pdb=" O GLY R 228 " (cutoff:3.500A) Processing helix chain 'R' and resid 335 through 351 Processing helix chain 'R' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU R 360 " --> pdb=" O TRP R 356 " (cutoff:3.500A) Processing helix chain 'R' and resid 365 through 367 No H-bonds generated for 'chain 'R' and resid 365 through 367' Processing helix chain 'R' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA R 375 " --> pdb=" O ASN R 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 372 through 375' Processing helix chain 'R' and resid 376 through 381 Processing helix chain 'R' and resid 394 through 403 Processing helix chain 'R' and resid 422 through 427 Processing helix chain 'R' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA R 431 " --> pdb=" O ARG R 427 " (cutoff:3.500A) Processing helix chain 'R' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS R 452 " --> pdb=" O SER R 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR R 462 " --> pdb=" O PHE R 458 " (cutoff:3.500A) Processing helix chain 'R' and resid 465 through 470 Processing helix chain 'R' and resid 500 through 502 No H-bonds generated for 'chain 'R' and resid 500 through 502' Processing helix chain 'R' and resid 503 through 511 Processing helix chain 'R' and resid 512 through 525 Processing helix chain 'R' and resid 529 through 546 Processing helix chain 'R' and resid 561 through 575 Processing helix chain 'R' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA R 600 " --> pdb=" O MET R 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG R 601 " --> pdb=" O ALA R 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 596 through 601' Processing helix chain 'R' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE R 610 " --> pdb=" O SER R 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR R 611 " --> pdb=" O GLY R 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 607 through 611' Processing helix chain 'S' and resid 45 through 47 No H-bonds generated for 'chain 'S' and resid 45 through 47' Processing helix chain 'S' and resid 48 through 53 Processing helix chain 'S' and resid 64 through 78 Processing helix chain 'S' and resid 148 through 153 Processing helix chain 'S' and resid 154 through 170 Processing helix chain 'S' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY S 175 " --> pdb=" O LYS S 172 " (cutoff:3.500A) Processing helix chain 'S' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP S 218 " --> pdb=" O ILE S 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS S 219 " --> pdb=" O ARG S 215 " (cutoff:3.500A) Processing helix chain 'S' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA S 231 " --> pdb=" O GLY S 228 " (cutoff:3.500A) Processing helix chain 'S' and resid 335 through 351 Processing helix chain 'S' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU S 360 " --> pdb=" O TRP S 356 " (cutoff:3.500A) Processing helix chain 'S' and resid 365 through 367 No H-bonds generated for 'chain 'S' and resid 365 through 367' Processing helix chain 'S' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA S 375 " --> pdb=" O ASN S 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 372 through 375' Processing helix chain 'S' and resid 376 through 381 Processing helix chain 'S' and resid 394 through 403 Processing helix chain 'S' and resid 422 through 427 Processing helix chain 'S' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA S 431 " --> pdb=" O ARG S 427 " (cutoff:3.500A) Processing helix chain 'S' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS S 452 " --> pdb=" O SER S 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR S 462 " --> pdb=" O PHE S 458 " (cutoff:3.500A) Processing helix chain 'S' and resid 465 through 470 Processing helix chain 'S' and resid 500 through 502 No H-bonds generated for 'chain 'S' and resid 500 through 502' Processing helix chain 'S' and resid 503 through 511 Processing helix chain 'S' and resid 512 through 525 Processing helix chain 'S' and resid 529 through 546 Processing helix chain 'S' and resid 561 through 575 Processing helix chain 'S' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA S 600 " --> pdb=" O MET S 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG S 601 " --> pdb=" O ALA S 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 596 through 601' Processing helix chain 'S' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE S 610 " --> pdb=" O SER S 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR S 611 " --> pdb=" O GLY S 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 607 through 611' Processing helix chain 'T' and resid 45 through 47 No H-bonds generated for 'chain 'T' and resid 45 through 47' Processing helix chain 'T' and resid 48 through 53 Processing helix chain 'T' and resid 64 through 78 Processing helix chain 'T' and resid 148 through 153 Processing helix chain 'T' and resid 154 through 170 Processing helix chain 'T' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY T 175 " --> pdb=" O LYS T 172 " (cutoff:3.500A) Processing helix chain 'T' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP T 218 " --> pdb=" O ILE T 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS T 219 " --> pdb=" O ARG T 215 " (cutoff:3.500A) Processing helix chain 'T' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA T 231 " --> pdb=" O GLY T 228 " (cutoff:3.500A) Processing helix chain 'T' and resid 335 through 351 Processing helix chain 'T' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU T 360 " --> pdb=" O TRP T 356 " (cutoff:3.500A) Processing helix chain 'T' and resid 365 through 367 No H-bonds generated for 'chain 'T' and resid 365 through 367' Processing helix chain 'T' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA T 375 " --> pdb=" O ASN T 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 372 through 375' Processing helix chain 'T' and resid 376 through 381 Processing helix chain 'T' and resid 394 through 403 Processing helix chain 'T' and resid 422 through 427 Processing helix chain 'T' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA T 431 " --> pdb=" O ARG T 427 " (cutoff:3.500A) Processing helix chain 'T' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS T 452 " --> pdb=" O SER T 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR T 462 " --> pdb=" O PHE T 458 " (cutoff:3.500A) Processing helix chain 'T' and resid 465 through 470 Processing helix chain 'T' and resid 500 through 502 No H-bonds generated for 'chain 'T' and resid 500 through 502' Processing helix chain 'T' and resid 503 through 511 Processing helix chain 'T' and resid 512 through 525 Processing helix chain 'T' and resid 529 through 546 Processing helix chain 'T' and resid 561 through 575 Processing helix chain 'T' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA T 600 " --> pdb=" O MET T 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG T 601 " --> pdb=" O ALA T 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 596 through 601' Processing helix chain 'T' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE T 610 " --> pdb=" O SER T 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR T 611 " --> pdb=" O GLY T 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 607 through 611' Processing helix chain 'V' and resid 45 through 47 No H-bonds generated for 'chain 'V' and resid 45 through 47' Processing helix chain 'V' and resid 48 through 53 Processing helix chain 'V' and resid 64 through 78 Processing helix chain 'V' and resid 148 through 153 Processing helix chain 'V' and resid 154 through 170 Processing helix chain 'V' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY V 175 " --> pdb=" O LYS V 172 " (cutoff:3.500A) Processing helix chain 'V' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP V 218 " --> pdb=" O ILE V 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS V 219 " --> pdb=" O ARG V 215 " (cutoff:3.500A) Processing helix chain 'V' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA V 231 " --> pdb=" O GLY V 228 " (cutoff:3.500A) Processing helix chain 'V' and resid 335 through 351 Processing helix chain 'V' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU V 360 " --> pdb=" O TRP V 356 " (cutoff:3.500A) Processing helix chain 'V' and resid 365 through 367 No H-bonds generated for 'chain 'V' and resid 365 through 367' Processing helix chain 'V' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA V 375 " --> pdb=" O ASN V 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 372 through 375' Processing helix chain 'V' and resid 376 through 381 Processing helix chain 'V' and resid 394 through 403 Processing helix chain 'V' and resid 422 through 427 Processing helix chain 'V' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA V 431 " --> pdb=" O ARG V 427 " (cutoff:3.500A) Processing helix chain 'V' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS V 452 " --> pdb=" O SER V 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR V 462 " --> pdb=" O PHE V 458 " (cutoff:3.500A) Processing helix chain 'V' and resid 465 through 470 Processing helix chain 'V' and resid 500 through 502 No H-bonds generated for 'chain 'V' and resid 500 through 502' Processing helix chain 'V' and resid 503 through 511 Processing helix chain 'V' and resid 512 through 525 Processing helix chain 'V' and resid 529 through 546 Processing helix chain 'V' and resid 561 through 575 Processing helix chain 'V' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA V 600 " --> pdb=" O MET V 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG V 601 " --> pdb=" O ALA V 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 596 through 601' Processing helix chain 'V' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE V 610 " --> pdb=" O SER V 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR V 611 " --> pdb=" O GLY V 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 607 through 611' Processing helix chain 'W' and resid 45 through 47 No H-bonds generated for 'chain 'W' and resid 45 through 47' Processing helix chain 'W' and resid 48 through 53 Processing helix chain 'W' and resid 64 through 78 Processing helix chain 'W' and resid 148 through 153 Processing helix chain 'W' and resid 154 through 170 Processing helix chain 'W' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY W 175 " --> pdb=" O LYS W 172 " (cutoff:3.500A) Processing helix chain 'W' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP W 218 " --> pdb=" O ILE W 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS W 219 " --> pdb=" O ARG W 215 " (cutoff:3.500A) Processing helix chain 'W' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA W 231 " --> pdb=" O GLY W 228 " (cutoff:3.500A) Processing helix chain 'W' and resid 335 through 351 Processing helix chain 'W' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU W 360 " --> pdb=" O TRP W 356 " (cutoff:3.500A) Processing helix chain 'W' and resid 365 through 367 No H-bonds generated for 'chain 'W' and resid 365 through 367' Processing helix chain 'W' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA W 375 " --> pdb=" O ASN W 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 372 through 375' Processing helix chain 'W' and resid 376 through 381 Processing helix chain 'W' and resid 394 through 403 Processing helix chain 'W' and resid 422 through 427 Processing helix chain 'W' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA W 431 " --> pdb=" O ARG W 427 " (cutoff:3.500A) Processing helix chain 'W' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS W 452 " --> pdb=" O SER W 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR W 462 " --> pdb=" O PHE W 458 " (cutoff:3.500A) Processing helix chain 'W' and resid 465 through 470 Processing helix chain 'W' and resid 500 through 502 No H-bonds generated for 'chain 'W' and resid 500 through 502' Processing helix chain 'W' and resid 503 through 511 Processing helix chain 'W' and resid 512 through 525 Processing helix chain 'W' and resid 529 through 546 Processing helix chain 'W' and resid 561 through 575 Processing helix chain 'W' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA W 600 " --> pdb=" O MET W 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG W 601 " --> pdb=" O ALA W 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 596 through 601' Processing helix chain 'W' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE W 610 " --> pdb=" O SER W 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR W 611 " --> pdb=" O GLY W 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 607 through 611' Processing helix chain 'X' and resid 45 through 47 No H-bonds generated for 'chain 'X' and resid 45 through 47' Processing helix chain 'X' and resid 48 through 53 Processing helix chain 'X' and resid 64 through 78 Processing helix chain 'X' and resid 148 through 153 Processing helix chain 'X' and resid 154 through 170 Processing helix chain 'X' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY X 175 " --> pdb=" O LYS X 172 " (cutoff:3.500A) Processing helix chain 'X' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP X 218 " --> pdb=" O ILE X 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS X 219 " --> pdb=" O ARG X 215 " (cutoff:3.500A) Processing helix chain 'X' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA X 231 " --> pdb=" O GLY X 228 " (cutoff:3.500A) Processing helix chain 'X' and resid 335 through 351 Processing helix chain 'X' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU X 360 " --> pdb=" O TRP X 356 " (cutoff:3.500A) Processing helix chain 'X' and resid 365 through 367 No H-bonds generated for 'chain 'X' and resid 365 through 367' Processing helix chain 'X' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA X 375 " --> pdb=" O ASN X 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 372 through 375' Processing helix chain 'X' and resid 376 through 381 Processing helix chain 'X' and resid 394 through 403 Processing helix chain 'X' and resid 422 through 427 Processing helix chain 'X' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA X 431 " --> pdb=" O ARG X 427 " (cutoff:3.500A) Processing helix chain 'X' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS X 452 " --> pdb=" O SER X 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR X 462 " --> pdb=" O PHE X 458 " (cutoff:3.500A) Processing helix chain 'X' and resid 465 through 470 Processing helix chain 'X' and resid 500 through 502 No H-bonds generated for 'chain 'X' and resid 500 through 502' Processing helix chain 'X' and resid 503 through 511 Processing helix chain 'X' and resid 512 through 525 Processing helix chain 'X' and resid 529 through 546 Processing helix chain 'X' and resid 561 through 575 Processing helix chain 'X' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA X 600 " --> pdb=" O MET X 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG X 601 " --> pdb=" O ALA X 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 596 through 601' Processing helix chain 'X' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE X 610 " --> pdb=" O SER X 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR X 611 " --> pdb=" O GLY X 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 607 through 611' Processing helix chain 'Y' and resid 45 through 47 No H-bonds generated for 'chain 'Y' and resid 45 through 47' Processing helix chain 'Y' and resid 48 through 53 Processing helix chain 'Y' and resid 64 through 78 Processing helix chain 'Y' and resid 148 through 153 Processing helix chain 'Y' and resid 154 through 170 Processing helix chain 'Y' and resid 171 through 175 removed outlier: 3.636A pdb=" N GLY Y 175 " --> pdb=" O LYS Y 172 " (cutoff:3.500A) Processing helix chain 'Y' and resid 193 through 221 removed outlier: 6.278A pdb=" N ASP Y 218 " --> pdb=" O ILE Y 214 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYS Y 219 " --> pdb=" O ARG Y 215 " (cutoff:3.500A) Processing helix chain 'Y' and resid 226 through 231 removed outlier: 3.567A pdb=" N ALA Y 231 " --> pdb=" O GLY Y 228 " (cutoff:3.500A) Processing helix chain 'Y' and resid 335 through 351 Processing helix chain 'Y' and resid 356 through 364 removed outlier: 4.319A pdb=" N LEU Y 360 " --> pdb=" O TRP Y 356 " (cutoff:3.500A) Processing helix chain 'Y' and resid 365 through 367 No H-bonds generated for 'chain 'Y' and resid 365 through 367' Processing helix chain 'Y' and resid 372 through 375 removed outlier: 3.540A pdb=" N ALA Y 375 " --> pdb=" O ASN Y 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 372 through 375' Processing helix chain 'Y' and resid 376 through 381 Processing helix chain 'Y' and resid 394 through 403 Processing helix chain 'Y' and resid 422 through 427 Processing helix chain 'Y' and resid 427 through 432 removed outlier: 3.500A pdb=" N ALA Y 431 " --> pdb=" O ARG Y 427 " (cutoff:3.500A) Processing helix chain 'Y' and resid 448 through 462 removed outlier: 3.541A pdb=" N LYS Y 452 " --> pdb=" O SER Y 448 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR Y 462 " --> pdb=" O PHE Y 458 " (cutoff:3.500A) Processing helix chain 'Y' and resid 465 through 470 Processing helix chain 'Y' and resid 500 through 502 No H-bonds generated for 'chain 'Y' and resid 500 through 502' Processing helix chain 'Y' and resid 503 through 511 Processing helix chain 'Y' and resid 512 through 525 Processing helix chain 'Y' and resid 529 through 546 Processing helix chain 'Y' and resid 561 through 575 Processing helix chain 'Y' and resid 596 through 601 removed outlier: 4.346A pdb=" N ALA Y 600 " --> pdb=" O MET Y 596 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG Y 601 " --> pdb=" O ALA Y 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 596 through 601' Processing helix chain 'Y' and resid 607 through 611 removed outlier: 3.857A pdb=" N ILE Y 610 " --> pdb=" O SER Y 607 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR Y 611 " --> pdb=" O GLY Y 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 607 through 611' Processing sheet with id=AA1, first strand: chain 'A' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN A 115 " --> pdb=" O THR A 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG A 178 " --> pdb=" O ASN A 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE A 117 " --> pdb=" O ARG A 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA A 180 " --> pdb=" O PHE A 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY A 119 " --> pdb=" O ALA A 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU A 182 " --> pdb=" O GLY A 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL A 121 " --> pdb=" O LEU A 182 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 134 through 137 Processing sheet with id=AA3, first strand: chain 'A' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR A 480 " --> pdb=" O ASP A 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP A 559 " --> pdb=" O THR A 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN A 482 " --> pdb=" O ARG A 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG A 557 " --> pdb=" O ASN A 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS A 488 " --> pdb=" O GLN A 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN A 551 " --> pdb=" O HIS A 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE A 412 " --> pdb=" O PHE A 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER A 325 " --> pdb=" O ASP A 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR A 327 " --> pdb=" O PRO A 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR A 285 " --> pdb=" O THR A 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA A 326 " --> pdb=" O ALA A 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA A 283 " --> pdb=" O ALA A 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU A 281 " --> pdb=" O PRO A 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN A 278 " --> pdb=" O ILE A 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE A 268 " --> pdb=" O GLN A 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG A 280 " --> pdb=" O ASN A 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN A 266 " --> pdb=" O ARG A 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL A 282 " --> pdb=" O ILE A 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN A 234 " --> pdb=" O ARG A 267 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP A 248 " --> pdb=" O VAL A 256 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 305 through 306 Processing sheet with id=AA6, first strand: chain 'B' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN B 115 " --> pdb=" O THR B 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG B 178 " --> pdb=" O ASN B 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE B 117 " --> pdb=" O ARG B 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA B 180 " --> pdb=" O PHE B 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY B 119 " --> pdb=" O ALA B 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU B 182 " --> pdb=" O GLY B 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL B 121 " --> pdb=" O LEU B 182 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 134 through 137 Processing sheet with id=AA8, first strand: chain 'B' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR B 480 " --> pdb=" O ASP B 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP B 559 " --> pdb=" O THR B 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN B 482 " --> pdb=" O ARG B 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG B 557 " --> pdb=" O ASN B 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS B 488 " --> pdb=" O GLN B 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN B 551 " --> pdb=" O HIS B 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE B 412 " --> pdb=" O PHE B 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER B 325 " --> pdb=" O ASP B 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR B 327 " --> pdb=" O PRO B 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR B 285 " --> pdb=" O THR B 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA B 326 " --> pdb=" O ALA B 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA B 283 " --> pdb=" O ALA B 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU B 281 " --> pdb=" O PRO B 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN B 278 " --> pdb=" O ILE B 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE B 268 " --> pdb=" O GLN B 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG B 280 " --> pdb=" O ASN B 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN B 266 " --> pdb=" O ARG B 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL B 282 " --> pdb=" O ILE B 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN B 234 " --> pdb=" O ARG B 267 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP B 248 " --> pdb=" O VAL B 256 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 305 through 306 Processing sheet with id=AB2, first strand: chain 'C' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN C 115 " --> pdb=" O THR C 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG C 178 " --> pdb=" O ASN C 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE C 117 " --> pdb=" O ARG C 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA C 180 " --> pdb=" O PHE C 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY C 119 " --> pdb=" O ALA C 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU C 182 " --> pdb=" O GLY C 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL C 121 " --> pdb=" O LEU C 182 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 134 through 137 Processing sheet with id=AB4, first strand: chain 'C' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR C 480 " --> pdb=" O ASP C 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP C 559 " --> pdb=" O THR C 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN C 482 " --> pdb=" O ARG C 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG C 557 " --> pdb=" O ASN C 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS C 488 " --> pdb=" O GLN C 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN C 551 " --> pdb=" O HIS C 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE C 412 " --> pdb=" O PHE C 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER C 325 " --> pdb=" O ASP C 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR C 327 " --> pdb=" O PRO C 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR C 285 " --> pdb=" O THR C 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA C 326 " --> pdb=" O ALA C 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA C 283 " --> pdb=" O ALA C 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU C 281 " --> pdb=" O PRO C 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN C 278 " --> pdb=" O ILE C 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE C 268 " --> pdb=" O GLN C 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG C 280 " --> pdb=" O ASN C 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN C 266 " --> pdb=" O ARG C 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL C 282 " --> pdb=" O ILE C 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN C 234 " --> pdb=" O ARG C 267 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP C 248 " --> pdb=" O VAL C 256 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 305 through 306 Processing sheet with id=AB7, first strand: chain 'D' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN D 115 " --> pdb=" O THR D 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG D 178 " --> pdb=" O ASN D 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE D 117 " --> pdb=" O ARG D 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA D 180 " --> pdb=" O PHE D 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY D 119 " --> pdb=" O ALA D 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU D 182 " --> pdb=" O GLY D 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL D 121 " --> pdb=" O LEU D 182 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'D' and resid 134 through 137 Processing sheet with id=AB9, first strand: chain 'D' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR D 480 " --> pdb=" O ASP D 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP D 559 " --> pdb=" O THR D 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN D 482 " --> pdb=" O ARG D 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG D 557 " --> pdb=" O ASN D 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS D 488 " --> pdb=" O GLN D 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN D 551 " --> pdb=" O HIS D 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE D 412 " --> pdb=" O PHE D 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER D 325 " --> pdb=" O ASP D 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR D 327 " --> pdb=" O PRO D 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR D 285 " --> pdb=" O THR D 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA D 326 " --> pdb=" O ALA D 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA D 283 " --> pdb=" O ALA D 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU D 281 " --> pdb=" O PRO D 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN D 278 " --> pdb=" O ILE D 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE D 268 " --> pdb=" O GLN D 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG D 280 " --> pdb=" O ASN D 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN D 266 " --> pdb=" O ARG D 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL D 282 " --> pdb=" O ILE D 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN D 234 " --> pdb=" O ARG D 267 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'D' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP D 248 " --> pdb=" O VAL D 256 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'D' and resid 305 through 306 Processing sheet with id=AC3, first strand: chain 'E' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN E 115 " --> pdb=" O THR E 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG E 178 " --> pdb=" O ASN E 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE E 117 " --> pdb=" O ARG E 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA E 180 " --> pdb=" O PHE E 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY E 119 " --> pdb=" O ALA E 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU E 182 " --> pdb=" O GLY E 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL E 121 " --> pdb=" O LEU E 182 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'E' and resid 134 through 137 Processing sheet with id=AC5, first strand: chain 'E' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR E 480 " --> pdb=" O ASP E 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP E 559 " --> pdb=" O THR E 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN E 482 " --> pdb=" O ARG E 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG E 557 " --> pdb=" O ASN E 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS E 488 " --> pdb=" O GLN E 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN E 551 " --> pdb=" O HIS E 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE E 412 " --> pdb=" O PHE E 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER E 325 " --> pdb=" O ASP E 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR E 327 " --> pdb=" O PRO E 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR E 285 " --> pdb=" O THR E 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA E 326 " --> pdb=" O ALA E 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA E 283 " --> pdb=" O ALA E 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU E 281 " --> pdb=" O PRO E 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN E 278 " --> pdb=" O ILE E 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE E 268 " --> pdb=" O GLN E 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG E 280 " --> pdb=" O ASN E 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN E 266 " --> pdb=" O ARG E 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL E 282 " --> pdb=" O ILE E 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN E 234 " --> pdb=" O ARG E 267 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'E' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP E 248 " --> pdb=" O VAL E 256 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'E' and resid 305 through 306 Processing sheet with id=AC8, first strand: chain 'F' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN F 115 " --> pdb=" O THR F 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG F 178 " --> pdb=" O ASN F 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE F 117 " --> pdb=" O ARG F 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA F 180 " --> pdb=" O PHE F 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY F 119 " --> pdb=" O ALA F 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU F 182 " --> pdb=" O GLY F 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL F 121 " --> pdb=" O LEU F 182 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'F' and resid 134 through 137 Processing sheet with id=AD1, first strand: chain 'F' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR F 480 " --> pdb=" O ASP F 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP F 559 " --> pdb=" O THR F 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN F 482 " --> pdb=" O ARG F 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG F 557 " --> pdb=" O ASN F 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS F 488 " --> pdb=" O GLN F 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN F 551 " --> pdb=" O HIS F 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE F 412 " --> pdb=" O PHE F 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER F 325 " --> pdb=" O ASP F 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR F 327 " --> pdb=" O PRO F 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR F 285 " --> pdb=" O THR F 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA F 326 " --> pdb=" O ALA F 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA F 283 " --> pdb=" O ALA F 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU F 281 " --> pdb=" O PRO F 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN F 278 " --> pdb=" O ILE F 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE F 268 " --> pdb=" O GLN F 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG F 280 " --> pdb=" O ASN F 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN F 266 " --> pdb=" O ARG F 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL F 282 " --> pdb=" O ILE F 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN F 234 " --> pdb=" O ARG F 267 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'F' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP F 248 " --> pdb=" O VAL F 256 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'F' and resid 305 through 306 Processing sheet with id=AD4, first strand: chain 'G' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN G 115 " --> pdb=" O THR G 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG G 178 " --> pdb=" O ASN G 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE G 117 " --> pdb=" O ARG G 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA G 180 " --> pdb=" O PHE G 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY G 119 " --> pdb=" O ALA G 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU G 182 " --> pdb=" O GLY G 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL G 121 " --> pdb=" O LEU G 182 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'G' and resid 134 through 137 Processing sheet with id=AD6, first strand: chain 'G' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR G 480 " --> pdb=" O ASP G 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP G 559 " --> pdb=" O THR G 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN G 482 " --> pdb=" O ARG G 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG G 557 " --> pdb=" O ASN G 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS G 488 " --> pdb=" O GLN G 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN G 551 " --> pdb=" O HIS G 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE G 412 " --> pdb=" O PHE G 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER G 325 " --> pdb=" O ASP G 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR G 327 " --> pdb=" O PRO G 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR G 285 " --> pdb=" O THR G 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA G 326 " --> pdb=" O ALA G 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA G 283 " --> pdb=" O ALA G 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU G 281 " --> pdb=" O PRO G 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN G 278 " --> pdb=" O ILE G 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE G 268 " --> pdb=" O GLN G 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG G 280 " --> pdb=" O ASN G 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN G 266 " --> pdb=" O ARG G 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL G 282 " --> pdb=" O ILE G 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN G 234 " --> pdb=" O ARG G 267 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'G' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP G 248 " --> pdb=" O VAL G 256 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'G' and resid 305 through 306 Processing sheet with id=AD9, first strand: chain 'H' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN H 115 " --> pdb=" O THR H 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG H 178 " --> pdb=" O ASN H 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE H 117 " --> pdb=" O ARG H 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA H 180 " --> pdb=" O PHE H 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY H 119 " --> pdb=" O ALA H 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU H 182 " --> pdb=" O GLY H 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL H 121 " --> pdb=" O LEU H 182 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'H' and resid 134 through 137 Processing sheet with id=AE2, first strand: chain 'H' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR H 480 " --> pdb=" O ASP H 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP H 559 " --> pdb=" O THR H 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN H 482 " --> pdb=" O ARG H 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG H 557 " --> pdb=" O ASN H 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS H 488 " --> pdb=" O GLN H 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN H 551 " --> pdb=" O HIS H 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE H 412 " --> pdb=" O PHE H 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER H 325 " --> pdb=" O ASP H 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR H 327 " --> pdb=" O PRO H 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR H 285 " --> pdb=" O THR H 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA H 326 " --> pdb=" O ALA H 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA H 283 " --> pdb=" O ALA H 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU H 281 " --> pdb=" O PRO H 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN H 278 " --> pdb=" O ILE H 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE H 268 " --> pdb=" O GLN H 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG H 280 " --> pdb=" O ASN H 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN H 266 " --> pdb=" O ARG H 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL H 282 " --> pdb=" O ILE H 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN H 234 " --> pdb=" O ARG H 267 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'H' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP H 248 " --> pdb=" O VAL H 256 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'H' and resid 305 through 306 Processing sheet with id=AE5, first strand: chain 'I' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN I 115 " --> pdb=" O THR I 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG I 178 " --> pdb=" O ASN I 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE I 117 " --> pdb=" O ARG I 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA I 180 " --> pdb=" O PHE I 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY I 119 " --> pdb=" O ALA I 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU I 182 " --> pdb=" O GLY I 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL I 121 " --> pdb=" O LEU I 182 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'I' and resid 134 through 137 Processing sheet with id=AE7, first strand: chain 'I' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR I 480 " --> pdb=" O ASP I 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP I 559 " --> pdb=" O THR I 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN I 482 " --> pdb=" O ARG I 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG I 557 " --> pdb=" O ASN I 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS I 488 " --> pdb=" O GLN I 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN I 551 " --> pdb=" O HIS I 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE I 412 " --> pdb=" O PHE I 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER I 325 " --> pdb=" O ASP I 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR I 327 " --> pdb=" O PRO I 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR I 285 " --> pdb=" O THR I 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA I 326 " --> pdb=" O ALA I 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA I 283 " --> pdb=" O ALA I 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU I 281 " --> pdb=" O PRO I 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN I 278 " --> pdb=" O ILE I 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE I 268 " --> pdb=" O GLN I 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG I 280 " --> pdb=" O ASN I 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN I 266 " --> pdb=" O ARG I 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL I 282 " --> pdb=" O ILE I 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN I 234 " --> pdb=" O ARG I 267 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'I' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP I 248 " --> pdb=" O VAL I 256 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'I' and resid 305 through 306 Processing sheet with id=AF1, first strand: chain 'J' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN J 115 " --> pdb=" O THR J 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG J 178 " --> pdb=" O ASN J 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE J 117 " --> pdb=" O ARG J 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA J 180 " --> pdb=" O PHE J 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY J 119 " --> pdb=" O ALA J 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU J 182 " --> pdb=" O GLY J 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL J 121 " --> pdb=" O LEU J 182 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'J' and resid 134 through 137 Processing sheet with id=AF3, first strand: chain 'J' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR J 480 " --> pdb=" O ASP J 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP J 559 " --> pdb=" O THR J 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN J 482 " --> pdb=" O ARG J 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG J 557 " --> pdb=" O ASN J 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS J 488 " --> pdb=" O GLN J 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN J 551 " --> pdb=" O HIS J 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE J 412 " --> pdb=" O PHE J 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER J 325 " --> pdb=" O ASP J 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR J 327 " --> pdb=" O PRO J 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR J 285 " --> pdb=" O THR J 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA J 326 " --> pdb=" O ALA J 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA J 283 " --> pdb=" O ALA J 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU J 281 " --> pdb=" O PRO J 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN J 278 " --> pdb=" O ILE J 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE J 268 " --> pdb=" O GLN J 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG J 280 " --> pdb=" O ASN J 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN J 266 " --> pdb=" O ARG J 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL J 282 " --> pdb=" O ILE J 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN J 234 " --> pdb=" O ARG J 267 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'J' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP J 248 " --> pdb=" O VAL J 256 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'J' and resid 305 through 306 Processing sheet with id=AF6, first strand: chain 'K' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN K 115 " --> pdb=" O THR K 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG K 178 " --> pdb=" O ASN K 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE K 117 " --> pdb=" O ARG K 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA K 180 " --> pdb=" O PHE K 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY K 119 " --> pdb=" O ALA K 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU K 182 " --> pdb=" O GLY K 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL K 121 " --> pdb=" O LEU K 182 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'K' and resid 134 through 137 Processing sheet with id=AF8, first strand: chain 'K' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR K 480 " --> pdb=" O ASP K 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP K 559 " --> pdb=" O THR K 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN K 482 " --> pdb=" O ARG K 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG K 557 " --> pdb=" O ASN K 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS K 488 " --> pdb=" O GLN K 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN K 551 " --> pdb=" O HIS K 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE K 412 " --> pdb=" O PHE K 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER K 325 " --> pdb=" O ASP K 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR K 327 " --> pdb=" O PRO K 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR K 285 " --> pdb=" O THR K 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA K 326 " --> pdb=" O ALA K 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA K 283 " --> pdb=" O ALA K 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU K 281 " --> pdb=" O PRO K 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN K 278 " --> pdb=" O ILE K 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE K 268 " --> pdb=" O GLN K 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG K 280 " --> pdb=" O ASN K 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN K 266 " --> pdb=" O ARG K 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL K 282 " --> pdb=" O ILE K 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN K 234 " --> pdb=" O ARG K 267 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'K' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP K 248 " --> pdb=" O VAL K 256 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'K' and resid 305 through 306 Processing sheet with id=AG2, first strand: chain 'L' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN L 115 " --> pdb=" O THR L 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG L 178 " --> pdb=" O ASN L 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE L 117 " --> pdb=" O ARG L 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA L 180 " --> pdb=" O PHE L 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY L 119 " --> pdb=" O ALA L 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU L 182 " --> pdb=" O GLY L 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL L 121 " --> pdb=" O LEU L 182 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'L' and resid 134 through 137 Processing sheet with id=AG4, first strand: chain 'L' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR L 480 " --> pdb=" O ASP L 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP L 559 " --> pdb=" O THR L 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN L 482 " --> pdb=" O ARG L 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG L 557 " --> pdb=" O ASN L 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS L 488 " --> pdb=" O GLN L 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN L 551 " --> pdb=" O HIS L 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE L 412 " --> pdb=" O PHE L 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER L 325 " --> pdb=" O ASP L 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR L 327 " --> pdb=" O PRO L 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR L 285 " --> pdb=" O THR L 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA L 326 " --> pdb=" O ALA L 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA L 283 " --> pdb=" O ALA L 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU L 281 " --> pdb=" O PRO L 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN L 278 " --> pdb=" O ILE L 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE L 268 " --> pdb=" O GLN L 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG L 280 " --> pdb=" O ASN L 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN L 266 " --> pdb=" O ARG L 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL L 282 " --> pdb=" O ILE L 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN L 234 " --> pdb=" O ARG L 267 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'L' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP L 248 " --> pdb=" O VAL L 256 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'L' and resid 305 through 306 Processing sheet with id=AG7, first strand: chain 'M' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN M 115 " --> pdb=" O THR M 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG M 178 " --> pdb=" O ASN M 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE M 117 " --> pdb=" O ARG M 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA M 180 " --> pdb=" O PHE M 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY M 119 " --> pdb=" O ALA M 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU M 182 " --> pdb=" O GLY M 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL M 121 " --> pdb=" O LEU M 182 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'M' and resid 134 through 137 Processing sheet with id=AG9, first strand: chain 'M' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR M 480 " --> pdb=" O ASP M 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP M 559 " --> pdb=" O THR M 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN M 482 " --> pdb=" O ARG M 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG M 557 " --> pdb=" O ASN M 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS M 488 " --> pdb=" O GLN M 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN M 551 " --> pdb=" O HIS M 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE M 412 " --> pdb=" O PHE M 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER M 325 " --> pdb=" O ASP M 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR M 327 " --> pdb=" O PRO M 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR M 285 " --> pdb=" O THR M 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA M 326 " --> pdb=" O ALA M 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA M 283 " --> pdb=" O ALA M 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU M 281 " --> pdb=" O PRO M 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN M 278 " --> pdb=" O ILE M 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE M 268 " --> pdb=" O GLN M 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG M 280 " --> pdb=" O ASN M 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN M 266 " --> pdb=" O ARG M 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL M 282 " --> pdb=" O ILE M 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN M 234 " --> pdb=" O ARG M 267 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'M' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP M 248 " --> pdb=" O VAL M 256 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'M' and resid 305 through 306 Processing sheet with id=AH3, first strand: chain 'N' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN N 115 " --> pdb=" O THR N 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG N 178 " --> pdb=" O ASN N 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE N 117 " --> pdb=" O ARG N 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA N 180 " --> pdb=" O PHE N 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY N 119 " --> pdb=" O ALA N 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU N 182 " --> pdb=" O GLY N 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL N 121 " --> pdb=" O LEU N 182 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'N' and resid 134 through 137 Processing sheet with id=AH5, first strand: chain 'N' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR N 480 " --> pdb=" O ASP N 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP N 559 " --> pdb=" O THR N 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN N 482 " --> pdb=" O ARG N 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG N 557 " --> pdb=" O ASN N 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS N 488 " --> pdb=" O GLN N 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN N 551 " --> pdb=" O HIS N 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE N 412 " --> pdb=" O PHE N 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER N 325 " --> pdb=" O ASP N 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR N 327 " --> pdb=" O PRO N 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR N 285 " --> pdb=" O THR N 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA N 326 " --> pdb=" O ALA N 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA N 283 " --> pdb=" O ALA N 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU N 281 " --> pdb=" O PRO N 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN N 278 " --> pdb=" O ILE N 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE N 268 " --> pdb=" O GLN N 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG N 280 " --> pdb=" O ASN N 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN N 266 " --> pdb=" O ARG N 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL N 282 " --> pdb=" O ILE N 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN N 234 " --> pdb=" O ARG N 267 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'N' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP N 248 " --> pdb=" O VAL N 256 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'N' and resid 305 through 306 Processing sheet with id=AH8, first strand: chain 'O' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN O 115 " --> pdb=" O THR O 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG O 178 " --> pdb=" O ASN O 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE O 117 " --> pdb=" O ARG O 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA O 180 " --> pdb=" O PHE O 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY O 119 " --> pdb=" O ALA O 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU O 182 " --> pdb=" O GLY O 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL O 121 " --> pdb=" O LEU O 182 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'O' and resid 134 through 137 Processing sheet with id=AI1, first strand: chain 'O' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR O 480 " --> pdb=" O ASP O 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP O 559 " --> pdb=" O THR O 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN O 482 " --> pdb=" O ARG O 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG O 557 " --> pdb=" O ASN O 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS O 488 " --> pdb=" O GLN O 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN O 551 " --> pdb=" O HIS O 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE O 412 " --> pdb=" O PHE O 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER O 325 " --> pdb=" O ASP O 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR O 327 " --> pdb=" O PRO O 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR O 285 " --> pdb=" O THR O 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA O 326 " --> pdb=" O ALA O 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA O 283 " --> pdb=" O ALA O 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU O 281 " --> pdb=" O PRO O 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN O 278 " --> pdb=" O ILE O 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE O 268 " --> pdb=" O GLN O 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG O 280 " --> pdb=" O ASN O 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN O 266 " --> pdb=" O ARG O 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL O 282 " --> pdb=" O ILE O 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN O 234 " --> pdb=" O ARG O 267 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'O' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP O 248 " --> pdb=" O VAL O 256 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'O' and resid 305 through 306 Processing sheet with id=AI4, first strand: chain 'P' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN P 115 " --> pdb=" O THR P 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG P 178 " --> pdb=" O ASN P 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE P 117 " --> pdb=" O ARG P 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA P 180 " --> pdb=" O PHE P 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY P 119 " --> pdb=" O ALA P 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU P 182 " --> pdb=" O GLY P 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL P 121 " --> pdb=" O LEU P 182 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'P' and resid 134 through 137 Processing sheet with id=AI6, first strand: chain 'P' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR P 480 " --> pdb=" O ASP P 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP P 559 " --> pdb=" O THR P 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN P 482 " --> pdb=" O ARG P 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG P 557 " --> pdb=" O ASN P 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS P 488 " --> pdb=" O GLN P 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN P 551 " --> pdb=" O HIS P 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE P 412 " --> pdb=" O PHE P 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER P 325 " --> pdb=" O ASP P 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR P 327 " --> pdb=" O PRO P 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR P 285 " --> pdb=" O THR P 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA P 326 " --> pdb=" O ALA P 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA P 283 " --> pdb=" O ALA P 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU P 281 " --> pdb=" O PRO P 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN P 278 " --> pdb=" O ILE P 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE P 268 " --> pdb=" O GLN P 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG P 280 " --> pdb=" O ASN P 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN P 266 " --> pdb=" O ARG P 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL P 282 " --> pdb=" O ILE P 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN P 234 " --> pdb=" O ARG P 267 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'P' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP P 248 " --> pdb=" O VAL P 256 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'P' and resid 305 through 306 Processing sheet with id=AI9, first strand: chain 'Q' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN Q 115 " --> pdb=" O THR Q 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG Q 178 " --> pdb=" O ASN Q 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE Q 117 " --> pdb=" O ARG Q 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA Q 180 " --> pdb=" O PHE Q 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY Q 119 " --> pdb=" O ALA Q 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU Q 182 " --> pdb=" O GLY Q 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL Q 121 " --> pdb=" O LEU Q 182 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'Q' and resid 134 through 137 Processing sheet with id=AJ2, first strand: chain 'Q' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR Q 480 " --> pdb=" O ASP Q 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP Q 559 " --> pdb=" O THR Q 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN Q 482 " --> pdb=" O ARG Q 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG Q 557 " --> pdb=" O ASN Q 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS Q 488 " --> pdb=" O GLN Q 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN Q 551 " --> pdb=" O HIS Q 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE Q 412 " --> pdb=" O PHE Q 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER Q 325 " --> pdb=" O ASP Q 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR Q 327 " --> pdb=" O PRO Q 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR Q 285 " --> pdb=" O THR Q 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA Q 326 " --> pdb=" O ALA Q 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA Q 283 " --> pdb=" O ALA Q 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU Q 281 " --> pdb=" O PRO Q 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN Q 278 " --> pdb=" O ILE Q 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE Q 268 " --> pdb=" O GLN Q 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG Q 280 " --> pdb=" O ASN Q 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN Q 266 " --> pdb=" O ARG Q 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL Q 282 " --> pdb=" O ILE Q 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN Q 234 " --> pdb=" O ARG Q 267 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'Q' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP Q 248 " --> pdb=" O VAL Q 256 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'Q' and resid 305 through 306 Processing sheet with id=AJ5, first strand: chain 'R' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN R 115 " --> pdb=" O THR R 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG R 178 " --> pdb=" O ASN R 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE R 117 " --> pdb=" O ARG R 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA R 180 " --> pdb=" O PHE R 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY R 119 " --> pdb=" O ALA R 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU R 182 " --> pdb=" O GLY R 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL R 121 " --> pdb=" O LEU R 182 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'R' and resid 134 through 137 Processing sheet with id=AJ7, first strand: chain 'R' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR R 480 " --> pdb=" O ASP R 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP R 559 " --> pdb=" O THR R 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN R 482 " --> pdb=" O ARG R 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG R 557 " --> pdb=" O ASN R 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS R 488 " --> pdb=" O GLN R 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN R 551 " --> pdb=" O HIS R 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE R 412 " --> pdb=" O PHE R 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER R 325 " --> pdb=" O ASP R 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR R 327 " --> pdb=" O PRO R 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR R 285 " --> pdb=" O THR R 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA R 326 " --> pdb=" O ALA R 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA R 283 " --> pdb=" O ALA R 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU R 281 " --> pdb=" O PRO R 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN R 278 " --> pdb=" O ILE R 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE R 268 " --> pdb=" O GLN R 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG R 280 " --> pdb=" O ASN R 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN R 266 " --> pdb=" O ARG R 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL R 282 " --> pdb=" O ILE R 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN R 234 " --> pdb=" O ARG R 267 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'R' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP R 248 " --> pdb=" O VAL R 256 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'R' and resid 305 through 306 Processing sheet with id=AK1, first strand: chain 'S' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN S 115 " --> pdb=" O THR S 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG S 178 " --> pdb=" O ASN S 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE S 117 " --> pdb=" O ARG S 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA S 180 " --> pdb=" O PHE S 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY S 119 " --> pdb=" O ALA S 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU S 182 " --> pdb=" O GLY S 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL S 121 " --> pdb=" O LEU S 182 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'S' and resid 134 through 137 Processing sheet with id=AK3, first strand: chain 'S' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR S 480 " --> pdb=" O ASP S 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP S 559 " --> pdb=" O THR S 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN S 482 " --> pdb=" O ARG S 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG S 557 " --> pdb=" O ASN S 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS S 488 " --> pdb=" O GLN S 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN S 551 " --> pdb=" O HIS S 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE S 412 " --> pdb=" O PHE S 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER S 325 " --> pdb=" O ASP S 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR S 327 " --> pdb=" O PRO S 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR S 285 " --> pdb=" O THR S 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA S 326 " --> pdb=" O ALA S 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA S 283 " --> pdb=" O ALA S 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU S 281 " --> pdb=" O PRO S 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN S 278 " --> pdb=" O ILE S 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE S 268 " --> pdb=" O GLN S 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG S 280 " --> pdb=" O ASN S 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN S 266 " --> pdb=" O ARG S 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL S 282 " --> pdb=" O ILE S 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN S 234 " --> pdb=" O ARG S 267 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'S' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP S 248 " --> pdb=" O VAL S 256 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'S' and resid 305 through 306 Processing sheet with id=AK6, first strand: chain 'T' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN T 115 " --> pdb=" O THR T 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG T 178 " --> pdb=" O ASN T 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE T 117 " --> pdb=" O ARG T 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA T 180 " --> pdb=" O PHE T 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY T 119 " --> pdb=" O ALA T 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU T 182 " --> pdb=" O GLY T 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL T 121 " --> pdb=" O LEU T 182 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'T' and resid 134 through 137 Processing sheet with id=AK8, first strand: chain 'T' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR T 480 " --> pdb=" O ASP T 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP T 559 " --> pdb=" O THR T 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN T 482 " --> pdb=" O ARG T 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG T 557 " --> pdb=" O ASN T 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS T 488 " --> pdb=" O GLN T 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN T 551 " --> pdb=" O HIS T 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE T 412 " --> pdb=" O PHE T 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER T 325 " --> pdb=" O ASP T 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR T 327 " --> pdb=" O PRO T 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR T 285 " --> pdb=" O THR T 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA T 326 " --> pdb=" O ALA T 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA T 283 " --> pdb=" O ALA T 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU T 281 " --> pdb=" O PRO T 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN T 278 " --> pdb=" O ILE T 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE T 268 " --> pdb=" O GLN T 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG T 280 " --> pdb=" O ASN T 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN T 266 " --> pdb=" O ARG T 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL T 282 " --> pdb=" O ILE T 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN T 234 " --> pdb=" O ARG T 267 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'T' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP T 248 " --> pdb=" O VAL T 256 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'T' and resid 305 through 306 Processing sheet with id=AL2, first strand: chain 'V' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN V 115 " --> pdb=" O THR V 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG V 178 " --> pdb=" O ASN V 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE V 117 " --> pdb=" O ARG V 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA V 180 " --> pdb=" O PHE V 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY V 119 " --> pdb=" O ALA V 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU V 182 " --> pdb=" O GLY V 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL V 121 " --> pdb=" O LEU V 182 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'V' and resid 134 through 137 Processing sheet with id=AL4, first strand: chain 'V' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR V 480 " --> pdb=" O ASP V 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP V 559 " --> pdb=" O THR V 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN V 482 " --> pdb=" O ARG V 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG V 557 " --> pdb=" O ASN V 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS V 488 " --> pdb=" O GLN V 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN V 551 " --> pdb=" O HIS V 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE V 412 " --> pdb=" O PHE V 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER V 325 " --> pdb=" O ASP V 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR V 327 " --> pdb=" O PRO V 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR V 285 " --> pdb=" O THR V 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA V 326 " --> pdb=" O ALA V 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA V 283 " --> pdb=" O ALA V 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU V 281 " --> pdb=" O PRO V 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN V 278 " --> pdb=" O ILE V 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE V 268 " --> pdb=" O GLN V 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG V 280 " --> pdb=" O ASN V 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN V 266 " --> pdb=" O ARG V 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL V 282 " --> pdb=" O ILE V 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN V 234 " --> pdb=" O ARG V 267 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'V' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP V 248 " --> pdb=" O VAL V 256 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'V' and resid 305 through 306 Processing sheet with id=AL7, first strand: chain 'W' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN W 115 " --> pdb=" O THR W 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG W 178 " --> pdb=" O ASN W 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE W 117 " --> pdb=" O ARG W 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA W 180 " --> pdb=" O PHE W 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY W 119 " --> pdb=" O ALA W 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU W 182 " --> pdb=" O GLY W 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL W 121 " --> pdb=" O LEU W 182 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'W' and resid 134 through 137 Processing sheet with id=AL9, first strand: chain 'W' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR W 480 " --> pdb=" O ASP W 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP W 559 " --> pdb=" O THR W 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN W 482 " --> pdb=" O ARG W 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG W 557 " --> pdb=" O ASN W 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS W 488 " --> pdb=" O GLN W 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN W 551 " --> pdb=" O HIS W 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE W 412 " --> pdb=" O PHE W 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER W 325 " --> pdb=" O ASP W 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR W 327 " --> pdb=" O PRO W 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR W 285 " --> pdb=" O THR W 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA W 326 " --> pdb=" O ALA W 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA W 283 " --> pdb=" O ALA W 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU W 281 " --> pdb=" O PRO W 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN W 278 " --> pdb=" O ILE W 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE W 268 " --> pdb=" O GLN W 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG W 280 " --> pdb=" O ASN W 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN W 266 " --> pdb=" O ARG W 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL W 282 " --> pdb=" O ILE W 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN W 234 " --> pdb=" O ARG W 267 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'W' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP W 248 " --> pdb=" O VAL W 256 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'W' and resid 305 through 306 Processing sheet with id=AM3, first strand: chain 'X' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN X 115 " --> pdb=" O THR X 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG X 178 " --> pdb=" O ASN X 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE X 117 " --> pdb=" O ARG X 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA X 180 " --> pdb=" O PHE X 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY X 119 " --> pdb=" O ALA X 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU X 182 " --> pdb=" O GLY X 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL X 121 " --> pdb=" O LEU X 182 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'X' and resid 134 through 137 Processing sheet with id=AM5, first strand: chain 'X' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR X 480 " --> pdb=" O ASP X 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP X 559 " --> pdb=" O THR X 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN X 482 " --> pdb=" O ARG X 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG X 557 " --> pdb=" O ASN X 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS X 488 " --> pdb=" O GLN X 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN X 551 " --> pdb=" O HIS X 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE X 412 " --> pdb=" O PHE X 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER X 325 " --> pdb=" O ASP X 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR X 327 " --> pdb=" O PRO X 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR X 285 " --> pdb=" O THR X 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA X 326 " --> pdb=" O ALA X 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA X 283 " --> pdb=" O ALA X 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU X 281 " --> pdb=" O PRO X 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN X 278 " --> pdb=" O ILE X 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE X 268 " --> pdb=" O GLN X 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG X 280 " --> pdb=" O ASN X 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN X 266 " --> pdb=" O ARG X 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL X 282 " --> pdb=" O ILE X 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN X 234 " --> pdb=" O ARG X 267 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'X' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP X 248 " --> pdb=" O VAL X 256 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'X' and resid 305 through 306 Processing sheet with id=AM8, first strand: chain 'Y' and resid 87 through 91 removed outlier: 6.948A pdb=" N ASN Y 115 " --> pdb=" O THR Y 176 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ARG Y 178 " --> pdb=" O ASN Y 115 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N PHE Y 117 " --> pdb=" O ARG Y 178 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ALA Y 180 " --> pdb=" O PHE Y 117 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLY Y 119 " --> pdb=" O ALA Y 180 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU Y 182 " --> pdb=" O GLY Y 119 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL Y 121 " --> pdb=" O LEU Y 182 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'Y' and resid 134 through 137 Processing sheet with id=AN1, first strand: chain 'Y' and resid 496 through 498 removed outlier: 7.187A pdb=" N THR Y 480 " --> pdb=" O ASP Y 559 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ASP Y 559 " --> pdb=" O THR Y 480 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN Y 482 " --> pdb=" O ARG Y 557 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG Y 557 " --> pdb=" O ASN Y 482 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N HIS Y 488 " --> pdb=" O GLN Y 551 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLN Y 551 " --> pdb=" O HIS Y 488 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N ILE Y 412 " --> pdb=" O PHE Y 560 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER Y 325 " --> pdb=" O ASP Y 415 " (cutoff:3.500A) removed outlier: 14.476A pdb=" N TYR Y 327 " --> pdb=" O PRO Y 417 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR Y 285 " --> pdb=" O THR Y 324 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA Y 326 " --> pdb=" O ALA Y 283 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA Y 283 " --> pdb=" O ALA Y 326 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU Y 281 " --> pdb=" O PRO Y 328 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN Y 278 " --> pdb=" O ILE Y 268 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE Y 268 " --> pdb=" O GLN Y 278 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG Y 280 " --> pdb=" O ASN Y 266 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN Y 266 " --> pdb=" O ARG Y 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL Y 282 " --> pdb=" O ILE Y 264 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN Y 234 " --> pdb=" O ARG Y 267 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'Y' and resid 248 through 249 removed outlier: 3.516A pdb=" N ASP Y 248 " --> pdb=" O VAL Y 256 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'Y' and resid 305 through 306 4608 hydrogen bonds defined for protein. 12888 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 47.98 Time building geometry restraints manager: 32.34 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 35520 1.34 - 1.45: 14880 1.45 - 1.57: 58056 1.57 - 1.69: 0 1.69 - 1.81: 984 Bond restraints: 109440 Sorted by residual: bond pdb=" N VAL F 66 " pdb=" CA VAL F 66 " ideal model delta sigma weight residual 1.461 1.493 -0.033 1.19e-02 7.06e+03 7.55e+00 bond pdb=" N VAL J 66 " pdb=" CA VAL J 66 " ideal model delta sigma weight residual 1.461 1.493 -0.033 1.19e-02 7.06e+03 7.55e+00 bond pdb=" N VAL R 66 " pdb=" CA VAL R 66 " ideal model delta sigma weight residual 1.461 1.493 -0.033 1.19e-02 7.06e+03 7.55e+00 bond pdb=" N VAL V 66 " pdb=" CA VAL V 66 " ideal model delta sigma weight residual 1.461 1.493 -0.033 1.19e-02 7.06e+03 7.55e+00 bond pdb=" N VAL C 66 " pdb=" CA VAL C 66 " ideal model delta sigma weight residual 1.461 1.493 -0.033 1.19e-02 7.06e+03 7.55e+00 ... (remaining 109435 not shown) Histogram of bond angle deviations from ideal: 99.55 - 106.48: 3336 106.48 - 113.41: 59160 113.41 - 120.34: 41376 120.34 - 127.28: 43848 127.28 - 134.21: 1248 Bond angle restraints: 148968 Sorted by residual: angle pdb=" N THR N 437 " pdb=" CA THR N 437 " pdb=" C THR N 437 " ideal model delta sigma weight residual 110.20 104.01 6.19 1.58e+00 4.01e-01 1.54e+01 angle pdb=" N THR B 437 " pdb=" CA THR B 437 " pdb=" C THR B 437 " ideal model delta sigma weight residual 110.20 104.01 6.19 1.58e+00 4.01e-01 1.54e+01 angle pdb=" N THR G 437 " pdb=" CA THR G 437 " pdb=" C THR G 437 " ideal model delta sigma weight residual 110.20 104.01 6.19 1.58e+00 4.01e-01 1.54e+01 angle pdb=" N THR P 437 " pdb=" CA THR P 437 " pdb=" C THR P 437 " ideal model delta sigma weight residual 110.20 104.01 6.19 1.58e+00 4.01e-01 1.54e+01 angle pdb=" N THR R 437 " pdb=" CA THR R 437 " pdb=" C THR R 437 " ideal model delta sigma weight residual 110.20 104.01 6.19 1.58e+00 4.01e-01 1.54e+01 ... (remaining 148963 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.09: 56712 16.09 - 32.18: 6432 32.18 - 48.27: 1848 48.27 - 64.36: 384 64.36 - 80.44: 216 Dihedral angle restraints: 65592 sinusoidal: 25848 harmonic: 39744 Sorted by residual: dihedral pdb=" N GLU Q 570 " pdb=" CA GLU Q 570 " pdb=" CB GLU Q 570 " pdb=" CG GLU Q 570 " ideal model delta sinusoidal sigma weight residual -180.00 -122.28 -57.72 3 1.50e+01 4.44e-03 9.45e+00 dihedral pdb=" N GLU N 570 " pdb=" CA GLU N 570 " pdb=" CB GLU N 570 " pdb=" CG GLU N 570 " ideal model delta sinusoidal sigma weight residual -180.00 -122.28 -57.72 3 1.50e+01 4.44e-03 9.45e+00 dihedral pdb=" N GLU B 570 " pdb=" CA GLU B 570 " pdb=" CB GLU B 570 " pdb=" CG GLU B 570 " ideal model delta sinusoidal sigma weight residual -180.00 -122.28 -57.72 3 1.50e+01 4.44e-03 9.45e+00 ... (remaining 65589 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.033: 7464 0.033 - 0.066: 5184 0.066 - 0.098: 2784 0.098 - 0.131: 960 0.131 - 0.164: 288 Chirality restraints: 16680 Sorted by residual: chirality pdb=" CA PRO A 513 " pdb=" N PRO A 513 " pdb=" C PRO A 513 " pdb=" CB PRO A 513 " both_signs ideal model delta sigma weight residual False 2.72 2.55 0.16 2.00e-01 2.50e+01 6.72e-01 chirality pdb=" CA PRO O 513 " pdb=" N PRO O 513 " pdb=" C PRO O 513 " pdb=" CB PRO O 513 " both_signs ideal model delta sigma weight residual False 2.72 2.55 0.16 2.00e-01 2.50e+01 6.72e-01 chirality pdb=" CA PRO L 513 " pdb=" N PRO L 513 " pdb=" C PRO L 513 " pdb=" CB PRO L 513 " both_signs ideal model delta sigma weight residual False 2.72 2.55 0.16 2.00e-01 2.50e+01 6.72e-01 ... (remaining 16677 not shown) Planarity restraints: 19632 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C THR H 335 " 0.036 5.00e-02 4.00e+02 5.41e-02 4.69e+00 pdb=" N PRO H 336 " -0.094 5.00e-02 4.00e+02 pdb=" CA PRO H 336 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO H 336 " 0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR O 335 " 0.036 5.00e-02 4.00e+02 5.41e-02 4.69e+00 pdb=" N PRO O 336 " -0.094 5.00e-02 4.00e+02 pdb=" CA PRO O 336 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO O 336 " 0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR A 335 " 0.036 5.00e-02 4.00e+02 5.41e-02 4.69e+00 pdb=" N PRO A 336 " -0.094 5.00e-02 4.00e+02 pdb=" CA PRO A 336 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO A 336 " 0.030 5.00e-02 4.00e+02 ... (remaining 19629 not shown) Histogram of nonbonded interaction distances: 0.90 - 1.70: 120 1.70 - 2.50: 576 2.50 - 3.30: 111312 3.30 - 4.10: 246216 4.10 - 4.90: 457440 Warning: very small nonbonded interaction distances. Nonbonded interactions: 815664 Sorted by model distance: nonbonded pdb=" CE2 TYR L 309 " pdb=" CA GLY R 302 " model vdw 0.902 3.740 nonbonded pdb=" CA GLY K 302 " pdb=" CE2 TYR Q 309 " model vdw 0.902 3.740 nonbonded pdb=" CA GLY F 302 " pdb=" CE2 TYR H 309 " model vdw 0.902 3.740 nonbonded pdb=" CE2 TYR D 309 " pdb=" CA GLY G 302 " model vdw 0.902 3.740 nonbonded pdb=" CA GLY E 302 " pdb=" CE2 TYR W 309 " model vdw 0.902 3.740 ... (remaining 815659 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 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.390 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.110 Extract box with map and model: 7.330 Check model and map are aligned: 1.160 Set scattering table: 0.750 Process input model: 213.630 Find NCS groups from input model: 5.550 Set up NCS constraints: 0.740 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: 0.020 Load rotamer database and sin/cos tables:2.140 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 231.820 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8512 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 : 0.010 0.052 109440 Z= 0.639 Angle : 0.699 6.192 148968 Z= 0.406 Chirality : 0.055 0.164 16680 Planarity : 0.005 0.054 19632 Dihedral : 15.781 80.444 40152 Min Nonbonded Distance : 0.902 Molprobity Statistics. All-atom Clashscore : 2.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.47 % Favored : 97.53 % Rotamer: Outliers : 1.25 % Allowed : 15.45 % Favored : 83.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.39 (0.07), residues: 13608 helix: 1.96 (0.08), residues: 4632 sheet: 1.14 (0.09), residues: 3216 loop : -0.01 (0.08), residues: 5760 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.003 TRP L 424 HIS 0.006 0.002 HIS P 491 PHE 0.011 0.002 PHE T 339 TYR 0.016 0.002 TYR K 455 ARG 0.008 0.001 ARG L 147 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 888 residues out of total 11496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 144 poor density : 744 time to evaluate : 9.164 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: symmetry clash outliers start: 144 outliers final: 48 residues processed: 840 average time/residue: 0.8259 time to fit residues: 1253.3817 Evaluate side-chains 624 residues out of total 11496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 576 time to evaluate : 9.142 Switching outliers to nearest non-outliers outliers start: 48 outliers final: 0 residues processed: 48 average time/residue: 0.7467 time to fit residues: 78.9071 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1368 random chunks: chunk 1155 optimal weight: 5.9990 chunk 1036 optimal weight: 20.0000 chunk 575 optimal weight: 10.0000 chunk 354 optimal weight: 10.0000 chunk 699 optimal weight: 5.9990 chunk 553 optimal weight: 0.0370 chunk 1072 optimal weight: 9.9990 chunk 414 optimal weight: 6.9990 chunk 651 optimal weight: 10.0000 chunk 798 optimal weight: 6.9990 chunk 1242 optimal weight: 7.9990 overall best weight: 5.2066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8578 moved from start: 0.1939 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 109440 Z= 0.194 Angle : 0.561 7.238 148968 Z= 0.298 Chirality : 0.043 0.147 16680 Planarity : 0.005 0.044 19632 Dihedral : 4.198 23.270 15144 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 4.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.06 % Favored : 98.94 % Rotamer: Outliers : 1.88 % Allowed : 15.66 % Favored : 82.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.32 (0.07), residues: 13608 helix: 1.78 (0.08), residues: 4632 sheet: 1.16 (0.09), residues: 3096 loop : 0.06 (0.07), residues: 5880 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP J 519 HIS 0.006 0.001 HIS G 538 PHE 0.010 0.001 PHE D 299 TYR 0.047 0.002 TYR Q 309 ARG 0.004 0.000 ARG D 599 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 840 residues out of total 11496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 216 poor density : 624 time to evaluate : 9.228 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: symmetry clash outliers start: 216 outliers final: 24 residues processed: 792 average time/residue: 0.9218 time to fit residues: 1277.8071 Evaluate side-chains 576 residues out of total 11496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 552 time to evaluate : 9.187 Switching outliers to nearest non-outliers outliers start: 24 outliers final: 0 residues processed: 24 average time/residue: 0.7177 time to fit residues: 45.2904 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1368 random chunks: chunk 690 optimal weight: 0.2980 chunk 385 optimal weight: 9.9990 chunk 1033 optimal weight: 30.0000 chunk 845 optimal weight: 20.0000 chunk 342 optimal weight: 50.0000 chunk 1244 optimal weight: 20.0000 chunk 1344 optimal weight: 50.0000 chunk 1108 optimal weight: 50.0000 chunk 1234 optimal weight: 20.0000 chunk 424 optimal weight: 50.0000 chunk 998 optimal weight: 20.0000 overall best weight: 14.0594 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 240 GLN ** F 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 240 GLN W 240 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8675 moved from start: 0.3448 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.089 109440 Z= 0.374 Angle : 0.735 10.839 148968 Z= 0.370 Chirality : 0.044 0.190 16680 Planarity : 0.005 0.041 19632 Dihedral : 4.290 18.109 15144 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 12.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.23 % Favored : 98.77 % Rotamer: Outliers : 2.11 % Allowed : 15.42 % Favored : 82.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.04 (0.07), residues: 13608 helix: 1.04 (0.07), residues: 4824 sheet: 0.83 (0.09), residues: 3216 loop : 0.48 (0.08), residues: 5568 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.003 TRP J 549 HIS 0.009 0.002 HIS W 538 PHE 0.013 0.002 PHE X 523 TYR 0.013 0.002 TYR Q 309 ARG 0.005 0.001 ARG V 483 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 843 residues out of total 11496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 243 poor density : 600 time to evaluate : 9.249 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 outliers start: 243 outliers final: 96 residues processed: 819 average time/residue: 0.8413 time to fit residues: 1242.1870 Evaluate side-chains 672 residues out of total 11496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 576 time to evaluate : 9.209 Switching outliers to nearest non-outliers outliers start: 96 outliers final: 0 residues processed: 96 average time/residue: 0.7532 time to fit residues: 149.9826 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1368 random chunks: chunk 1229 optimal weight: 0.8980 chunk 935 optimal weight: 7.9990 chunk 645 optimal weight: 30.0000 chunk 137 optimal weight: 20.0000 chunk 593 optimal weight: 20.0000 chunk 835 optimal weight: 8.9990 chunk 1248 optimal weight: 7.9990 chunk 1322 optimal weight: 20.0000 chunk 652 optimal weight: 50.0000 chunk 1183 optimal weight: 6.9990 chunk 356 optimal weight: 10.0000 overall best weight: 6.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 318 GLN B 318 GLN C 318 GLN ** D 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 318 GLN E 240 GLN E 318 GLN F 318 GLN G 318 GLN H 318 GLN ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 318 GLN J 240 GLN J 318 GLN K 318 GLN L 318 GLN M 240 GLN M 318 GLN ** N 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 318 GLN ** O 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 318 GLN P 318 GLN Q 318 GLN R 318 GLN S 318 GLN T 318 GLN V 318 GLN W 318 GLN X 318 GLN Y 318 GLN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8673 moved from start: 0.3733 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 109440 Z= 0.198 Angle : 0.560 8.937 148968 Z= 0.288 Chirality : 0.042 0.141 16680 Planarity : 0.004 0.040 19632 Dihedral : 3.923 16.511 15144 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 8.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.41 % Favored : 98.59 % Rotamer: Outliers : 0.86 % Allowed : 16.65 % Favored : 82.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.30 (0.07), residues: 13608 helix: 1.26 (0.08), residues: 4824 sheet: 0.91 (0.09), residues: 3216 loop : 0.67 (0.09), residues: 5568 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP X 519 HIS 0.003 0.001 HIS G 538 PHE 0.011 0.001 PHE K 157 TYR 0.015 0.001 TYR O 309 ARG 0.003 0.000 ARG T 366 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 675 residues out of total 11496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 99 poor density : 576 time to evaluate : 9.324 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 outliers start: 99 outliers final: 24 residues processed: 627 average time/residue: 0.8249 time to fit residues: 937.5694 Evaluate side-chains 600 residues out of total 11496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 576 time to evaluate : 9.207 Switching outliers to nearest non-outliers outliers start: 24 outliers final: 0 residues processed: 24 average time/residue: 0.7141 time to fit residues: 45.1255 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1368 random chunks: chunk 1101 optimal weight: 30.0000 chunk 750 optimal weight: 6.9990 chunk 19 optimal weight: 20.0000 chunk 984 optimal weight: 8.9990 chunk 545 optimal weight: 1.9990 chunk 1128 optimal weight: 9.9990 chunk 914 optimal weight: 7.9990 chunk 1 optimal weight: 1.9990 chunk 675 optimal weight: 10.0000 chunk 1186 optimal weight: 6.9990 chunk 333 optimal weight: 7.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8675 moved from start: 0.3942 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 109440 Z= 0.183 Angle : 0.568 10.195 148968 Z= 0.288 Chirality : 0.041 0.137 16680 Planarity : 0.004 0.042 19632 Dihedral : 3.753 15.175 15144 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 9.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.41 % Favored : 98.59 % Rotamer: Outliers : 0.21 % Allowed : 17.07 % Favored : 82.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.48 (0.07), residues: 13608 helix: 1.47 (0.08), residues: 4848 sheet: 0.93 (0.09), residues: 3312 loop : 0.77 (0.09), residues: 5448 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP X 519 HIS 0.003 0.001 HIS F 538 PHE 0.008 0.001 PHE M 88 TYR 0.012 0.001 TYR R 309 ARG 0.003 0.000 ARG W 366 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 576 residues out of total 11496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 552 time to evaluate : 9.166 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 outliers start: 24 outliers final: 0 residues processed: 552 average time/residue: 0.8828 time to fit residues: 887.2832 Evaluate side-chains 552 residues out of total 11496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 552 time to evaluate : 9.147 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 12.0042 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1368 random chunks: chunk 444 optimal weight: 9.9990 chunk 1190 optimal weight: 20.0000 chunk 261 optimal weight: 20.0000 chunk 776 optimal weight: 9.9990 chunk 326 optimal weight: 30.0000 chunk 1323 optimal weight: 10.0000 chunk 1098 optimal weight: 7.9990 chunk 612 optimal weight: 9.9990 chunk 110 optimal weight: 9.9990 chunk 437 optimal weight: 6.9990 chunk 694 optimal weight: 5.9990 overall best weight: 8.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 240 GLN ** B 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 240 GLN ** D 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 240 GLN ** E 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 240 GLN G 240 GLN H 240 GLN ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 240 GLN ** J 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 240 GLN L 240 GLN ** M 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 240 GLN ** O 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 240 GLN P 240 GLN Q 240 GLN ** R 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 240 GLN ** S 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 240 GLN V 240 GLN ** W 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 240 GLN Y 240 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8690 moved from start: 0.4496 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 109440 Z= 0.239 Angle : 0.598 8.838 148968 Z= 0.303 Chirality : 0.042 0.160 16680 Planarity : 0.004 0.039 19632 Dihedral : 3.812 14.443 15144 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 12.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.61 % Favored : 98.39 % Rotamer: Outliers : 0.99 % Allowed : 16.34 % Favored : 82.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.42 (0.07), residues: 13608 helix: 1.33 (0.08), residues: 4848 sheet: 0.83 (0.09), residues: 3264 loop : 0.86 (0.09), residues: 5496 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP C 554 HIS 0.004 0.001 HIS B 116 PHE 0.011 0.002 PHE B 88 TYR 0.010 0.001 TYR O 309 ARG 0.004 0.001 ARG W 70 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 666 residues out of total 11496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 114 poor density : 552 time to evaluate : 9.207 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 outliers start: 114 outliers final: 48 residues processed: 642 average time/residue: 0.8522 time to fit residues: 988.2529 Evaluate side-chains 600 residues out of total 11496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 552 time to evaluate : 8.342 Switching outliers to nearest non-outliers outliers start: 48 outliers final: 0 residues processed: 48 average time/residue: 0.7440 time to fit residues: 78.3146 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1368 random chunks: chunk 1276 optimal weight: 20.0000 chunk 149 optimal weight: 2.9990 chunk 754 optimal weight: 20.0000 chunk 966 optimal weight: 50.0000 chunk 748 optimal weight: 30.0000 chunk 1114 optimal weight: 7.9990 chunk 739 optimal weight: 20.0000 chunk 1318 optimal weight: 7.9990 chunk 825 optimal weight: 7.9990 chunk 803 optimal weight: 30.0000 chunk 608 optimal weight: 8.9990 overall best weight: 7.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8684 moved from start: 0.4697 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 109440 Z= 0.213 Angle : 0.618 10.992 148968 Z= 0.306 Chirality : 0.042 0.163 16680 Planarity : 0.004 0.039 19632 Dihedral : 3.744 15.350 15144 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 11.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.98 % Favored : 98.02 % Rotamer: Outliers : 0.42 % Allowed : 17.59 % Favored : 81.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.45 (0.07), residues: 13608 helix: 1.39 (0.08), residues: 4848 sheet: 0.92 (0.09), residues: 3096 loop : 0.81 (0.09), residues: 5664 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP X 554 HIS 0.002 0.001 HIS C 116 PHE 0.010 0.001 PHE N 88 TYR 0.008 0.001 TYR A 309 ARG 0.003 0.000 ARG L 366 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 624 residues out of total 11496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 576 time to evaluate : 9.145 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 outliers start: 48 outliers final: 24 residues processed: 600 average time/residue: 0.8711 time to fit residues: 944.3852 Evaluate side-chains 576 residues out of total 11496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 552 time to evaluate : 9.218 Switching outliers to nearest non-outliers outliers start: 24 outliers final: 0 residues processed: 24 average time/residue: 0.7226 time to fit residues: 45.7627 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1368 random chunks: chunk 815 optimal weight: 40.0000 chunk 526 optimal weight: 30.0000 chunk 787 optimal weight: 0.4980 chunk 397 optimal weight: 30.0000 chunk 259 optimal weight: 30.0000 chunk 255 optimal weight: 4.9990 chunk 838 optimal weight: 7.9990 chunk 898 optimal weight: 20.0000 chunk 651 optimal weight: 30.0000 chunk 122 optimal weight: 8.9990 chunk 1036 optimal weight: 10.0000 overall best weight: 6.4990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8692 moved from start: 0.4924 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 109440 Z= 0.200 Angle : 0.614 10.589 148968 Z= 0.302 Chirality : 0.042 0.170 16680 Planarity : 0.004 0.039 19632 Dihedral : 3.686 15.883 15144 Min Nonbonded Distance : 2.121 Molprobity Statistics. All-atom Clashscore : 11.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.94 % Favored : 98.06 % Rotamer: Outliers : 0.42 % Allowed : 17.95 % Favored : 81.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.49 (0.07), residues: 13608 helix: 1.38 (0.08), residues: 4848 sheet: 0.97 (0.09), residues: 3072 loop : 0.86 (0.09), residues: 5688 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP E 554 HIS 0.003 0.001 HIS I 116 PHE 0.011 0.001 PHE T 88 TYR 0.008 0.001 TYR R 309 ARG 0.003 0.000 ARG T 366 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 600 residues out of total 11496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 552 time to evaluate : 9.213 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 outliers start: 48 outliers final: 0 residues processed: 600 average time/residue: 0.8865 time to fit residues: 961.1663 Evaluate side-chains 552 residues out of total 11496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 552 time to evaluate : 9.258 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 11.9708 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1368 random chunks: chunk 1199 optimal weight: 0.5980 chunk 1263 optimal weight: 40.0000 chunk 1152 optimal weight: 40.0000 chunk 1228 optimal weight: 20.0000 chunk 1262 optimal weight: 0.0570 chunk 739 optimal weight: 50.0000 chunk 535 optimal weight: 0.0060 chunk 964 optimal weight: 30.0000 chunk 377 optimal weight: 6.9990 chunk 1110 optimal weight: 9.9990 chunk 1162 optimal weight: 0.0020 overall best weight: 1.5324 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8673 moved from start: 0.4914 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 109440 Z= 0.155 Angle : 0.694 20.559 148968 Z= 0.331 Chirality : 0.043 0.188 16680 Planarity : 0.004 0.037 19632 Dihedral : 3.547 15.898 15144 Min Nonbonded Distance : 2.133 Molprobity Statistics. All-atom Clashscore : 9.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.59 % Favored : 98.41 % Rotamer: Outliers : 0.18 % Allowed : 18.87 % Favored : 80.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.48 (0.08), residues: 13608 helix: 1.32 (0.08), residues: 4848 sheet: 1.16 (0.09), residues: 3120 loop : 0.77 (0.09), residues: 5640 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP H 554 HIS 0.001 0.000 HIS F 116 PHE 0.021 0.001 PHE C 225 TYR 0.008 0.001 TYR H 166 ARG 0.002 0.000 ARG C 366 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 573 residues out of total 11496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 552 time to evaluate : 9.241 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 outliers start: 21 outliers final: 21 residues processed: 573 average time/residue: 0.9006 time to fit residues: 927.7542 Evaluate side-chains 549 residues out of total 11496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 528 time to evaluate : 9.170 Switching outliers to nearest non-outliers outliers start: 21 outliers final: 0 residues processed: 21 average time/residue: 0.7404 time to fit residues: 42.1540 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1368 random chunks: chunk 1224 optimal weight: 6.9990 chunk 806 optimal weight: 9.9990 chunk 1299 optimal weight: 3.9990 chunk 793 optimal weight: 30.0000 chunk 616 optimal weight: 8.9990 chunk 903 optimal weight: 10.0000 chunk 1362 optimal weight: 20.0000 chunk 1254 optimal weight: 40.0000 chunk 1085 optimal weight: 6.9990 chunk 112 optimal weight: 30.0000 chunk 838 optimal weight: 20.0000 overall best weight: 7.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 295 GLN ** B 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 295 GLN ** F 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 295 GLN ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 295 GLN ** N 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8700 moved from start: 0.5196 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 109440 Z= 0.229 Angle : 0.695 15.125 148968 Z= 0.336 Chirality : 0.043 0.209 16680 Planarity : 0.004 0.039 19632 Dihedral : 3.832 24.417 15144 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 13.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.18 % Favored : 97.82 % Rotamer: Outliers : 0.03 % Allowed : 18.62 % Favored : 81.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.49 (0.08), residues: 13608 helix: 1.33 (0.08), residues: 4848 sheet: 1.07 (0.09), residues: 3072 loop : 0.84 (0.09), residues: 5688 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP V 554 HIS 0.002 0.001 HIS A 195 PHE 0.027 0.002 PHE E 225 TYR 0.007 0.001 TYR M 120 ARG 0.004 0.000 ARG G 47 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27216 Ramachandran restraints generated. 13608 Oldfield, 0 Emsley, 13608 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 531 residues out of total 11496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 528 time to evaluate : 9.155 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 outliers start: 3 outliers final: 3 residues processed: 531 average time/residue: 0.8869 time to fit residues: 847.9839 Evaluate side-chains 531 residues out of total 11496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 528 time to evaluate : 9.207 Switching outliers to nearest non-outliers outliers start: 3 outliers final: 0 residues processed: 3 average time/residue: 0.7245 time to fit residues: 16.2648 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1368 random chunks: chunk 665 optimal weight: 0.9980 chunk 862 optimal weight: 9.9990 chunk 1156 optimal weight: 20.0000 chunk 332 optimal weight: 5.9990 chunk 1000 optimal weight: 6.9990 chunk 160 optimal weight: 9.9990 chunk 301 optimal weight: 40.0000 chunk 1086 optimal weight: 3.9990 chunk 454 optimal weight: 20.0000 chunk 1116 optimal weight: 30.0000 chunk 137 optimal weight: 6.9990 overall best weight: 4.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 295 GLN ** D 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 295 GLN ** S 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 295 GLN ** V 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 295 GLN ** W 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3227 r_free = 0.3227 target = 0.031478 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.2898 r_free = 0.2898 target = 0.023893 restraints weight = 1613636.817| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 24)----------------| | r_work = 0.2912 r_free = 0.2912 target = 0.024220 restraints weight = 1198051.002| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.2926 r_free = 0.2926 target = 0.024529 restraints weight = 1007745.358| |-----------------------------------------------------------------------------| r_work (final): 0.2934 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8607 moved from start: 0.5295 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 109440 Z= 0.179 Angle : 0.689 15.381 148968 Z= 0.333 Chirality : 0.043 0.254 16680 Planarity : 0.004 0.038 19632 Dihedral : 3.829 23.033 15144 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 11.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.27 % Favored : 97.73 % Rotamer: Outliers : 0.21 % Allowed : 18.65 % Favored : 81.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.50 (0.08), residues: 13608 helix: 1.31 (0.08), residues: 4800 sheet: 1.18 (0.09), residues: 3072 loop : 0.81 (0.09), residues: 5736 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP V 554 HIS 0.002 0.001 HIS V 116 PHE 0.024 0.001 PHE E 225 TYR 0.007 0.001 TYR P 309 ARG 0.003 0.000 ARG L 366 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 17532.84 seconds wall clock time: 311 minutes 4.60 seconds (18664.60 seconds total)