Starting phenix.real_space_refine on Sat Feb 24 20:17:49 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wtn_32792/02_2024/7wtn_32792.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wtn_32792/02_2024/7wtn_32792.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wtn_32792/02_2024/7wtn_32792.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wtn_32792/02_2024/7wtn_32792.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wtn_32792/02_2024/7wtn_32792.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wtn_32792/02_2024/7wtn_32792.pdb" } resolution = 3.4 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.008 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Zn 1 6.06 5 P 1200 5.49 5 S 39 5.16 5 C 24634 2.51 5 N 8489 2.21 5 O 12064 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "SB PHE 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SB ASP 132": "OD1" <-> "OD2" Residue "SB TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SC TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SC GLU 194": "OE1" <-> "OE2" Residue "SC ASP 195": "OD1" <-> "OD2" Residue "SE GLU 40": "OE1" <-> "OE2" Residue "SE GLU 60": "OE1" <-> "OE2" Residue "SE TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SE GLU 117": "OE1" <-> "OE2" Residue "SE ASP 171": "OD1" <-> "OD2" Residue "SE GLU 250": "OE1" <-> "OE2" Residue "SE GLU 251": "OE1" <-> "OE2" Residue "SG PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SG GLU 39": "OE1" <-> "OE2" Residue "SG PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SG GLU 207": "OE1" <-> "OE2" Residue "SH PHE 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SH PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SH GLU 95": "OE1" <-> "OE2" Residue "SI GLU 28": "OE1" <-> "OE2" Residue "SI GLU 140": "OE1" <-> "OE2" Residue "SI GLU 153": "OE1" <-> "OE2" Residue "SI PHE 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SI GLU 185": "OE1" <-> "OE2" Residue "SJ TYR 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SJ ASP 25": "OD1" <-> "OD2" Residue "SJ GLU 33": "OE1" <-> "OE2" Residue "SJ GLU 72": "OE1" <-> "OE2" Residue "SL PHE 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SL GLU 50": "OE1" <-> "OE2" Residue "SO TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SW GLU 51": "OE1" <-> "OE2" Residue "SX ASP 100": "OD1" <-> "OD2" Residue "SX GLU 138": "OE1" <-> "OE2" Residue "SX GLU 141": "OE1" <-> "OE2" Residue "SY PHE 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SY ASP 38": "OD1" <-> "OD2" Residue "SY GLU 42": "OE1" <-> "OE2" Residue "SY GLU 46": "OE1" <-> "OE2" Residue "SY PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SY TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SY GLU 98": "OE1" <-> "OE2" Residue "SY GLU 101": "OE1" <-> "OE2" Residue "Sb ASP 6": "OD1" <-> "OD2" Residue "Sb GLU 15": "OE1" <-> "OE2" Residue "CA TYR 181": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CA GLU 245": "OE1" <-> "OE2" Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 46427 Number of models: 1 Model: "" Number of chains: 19 Chain: "C2" Number of atoms: 25592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1200, 25592 Classifications: {'RNA': 1200} Modifications used: {'rna2p_pur': 99, 'rna2p_pyr': 86, 'rna3p_pur': 549, 'rna3p_pyr': 466} Link IDs: {'rna2p': 185, 'rna3p': 1014} Chain breaks: 9 Chain: "SB" Number of atoms: 1722 Number of conformers: 1 Conformer: "" Number of residues, atoms: 216, 1722 Classifications: {'peptide': 216} Link IDs: {'PTRANS': 5, 'TRANS': 210} Chain: "SC" Number of atoms: 1635 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1635 Classifications: {'peptide': 217} Link IDs: {'PTRANS': 13, 'TRANS': 203} Chain: "SE" Number of atoms: 2068 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 2068 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 12, 'TRANS': 247} Chain: "SG" Number of atoms: 1755 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1755 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 9, 'TRANS': 208} Chain: "SH" Number of atoms: 1486 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1486 Classifications: {'peptide': 185} Link IDs: {'CIS': 2, 'PTRANS': 11, 'TRANS': 171} Chain: "SI" Number of atoms: 1489 Number of conformers: 1 Conformer: "" Number of residues, atoms: 188, 1489 Classifications: {'peptide': 188} Link IDs: {'PTRANS': 4, 'TRANS': 183} Chain breaks: 1 Chain: "SJ" Number of atoms: 1494 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1494 Classifications: {'peptide': 185} Link IDs: {'PTRANS': 8, 'TRANS': 176} Chain: "SL" Number of atoms: 1168 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1168 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 8, 'TRANS': 137} Chain: "SN" Number of atoms: 1192 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1192 Classifications: {'peptide': 150} Link IDs: {'PTRANS': 7, 'TRANS': 142} Chain: "SO" Number of atoms: 949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 949 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 5, 'TRANS': 122} Chain: "SW" Number of atoms: 1021 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 1021 Classifications: {'peptide': 129} Link IDs: {'PCIS': 2, 'PTRANS': 1, 'TRANS': 125} Chain: "SX" Number of atoms: 1121 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 1121 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} Chain: "SY" Number of atoms: 1073 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1073 Classifications: {'peptide': 134} Link IDs: {'PTRANS': 3, 'TRANS': 130} Chain: "Sb" Number of atoms: 610 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 610 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 4, 'TRANS': 76} Chain: "Se" Number of atoms: 313 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 313 Classifications: {'peptide': 38} Link IDs: {'PTRANS': 4, 'TRANS': 33} Chain: "CA" Number of atoms: 1436 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1436 Classifications: {'peptide': 181} Link IDs: {'PTRANS': 9, 'TRANS': 171} Chain: "CB" Number of atoms: 302 Number of conformers: 1 Conformer: "" Number of residues, atoms: 35, 302 Classifications: {'peptide': 35} Link IDs: {'TRANS': 34} Chain: "Sb" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Time building chain proxies: 23.83, per 1000 atoms: 0.51 Number of scatterers: 46427 At special positions: 0 Unit cell: (168.381, 226.626, 172.617, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 1 29.99 S 39 16.00 P 1200 15.00 O 12064 8.00 N 8489 7.00 C 24634 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: 23.93 Conformation dependent library (CDL) restraints added in 4.6 seconds 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4878 Finding SS restraints... Secondary structure from input PDB file: 82 helices and 29 sheets defined 35.1% alpha, 20.8% beta 399 base pairs and 639 stacking pairs defined. Time for finding SS restraints: 19.52 Creating SS restraints... Processing helix chain 'SB' and resid 70 through 75 Processing helix chain 'SB' and resid 106 through 114 Processing helix chain 'SB' and resid 157 through 178 Processing helix chain 'SB' and resid 180 through 189 Processing helix chain 'SB' and resid 191 through 202 removed outlier: 3.889A pdb=" N LYSSB 195 " --> pdb=" O GLUSB 191 " (cutoff:3.500A) Processing helix chain 'SB' and resid 224 through 232 removed outlier: 3.784A pdb=" N LEUSB 228 " --> pdb=" O ASPSB 224 " (cutoff:3.500A) Processing helix chain 'SC' and resid 39 through 47 removed outlier: 3.823A pdb=" N ALASC 47 " --> pdb=" O ARGSC 43 " (cutoff:3.500A) Processing helix chain 'SC' and resid 66 through 73 removed outlier: 3.643A pdb=" N ASPSC 70 " --> pdb=" O PHESC 66 " (cutoff:3.500A) Processing helix chain 'SC' and resid 120 through 135 Processing helix chain 'SC' and resid 181 through 192 Processing helix chain 'SC' and resid 206 through 224 Processing helix chain 'SC' and resid 226 through 231 removed outlier: 4.253A pdb=" N ALASC 231 " --> pdb=" O ASNSC 228 " (cutoff:3.500A) Processing helix chain 'SE' and resid 15 through 19 Processing helix chain 'SE' and resid 37 through 41 removed outlier: 3.692A pdb=" N SERSE 41 " --> pdb=" O LEUSE 38 " (cutoff:3.500A) Processing helix chain 'SE' and resid 43 through 51 removed outlier: 3.677A pdb=" N ARGSE 51 " --> pdb=" O PHESE 47 " (cutoff:3.500A) Processing helix chain 'SE' and resid 57 through 66 Processing helix chain 'SE' and resid 133 through 135 No H-bonds generated for 'chain 'SE' and resid 133 through 135' Processing helix chain 'SE' and resid 247 through 258 Processing helix chain 'SG' and resid 21 through 28 removed outlier: 3.604A pdb=" N ARGSG 25 " --> pdb=" O HISSG 22 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N VALSG 26 " --> pdb=" O ARGSG 23 " (cutoff:3.500A) Processing helix chain 'SG' and resid 137 through 146 Processing helix chain 'SG' and resid 152 through 156 Processing helix chain 'SG' and resid 180 through 217 removed outlier: 4.058A pdb=" N SERSG 217 " --> pdb=" O ALASG 213 " (cutoff:3.500A) Processing helix chain 'SH' and resid 14 through 29 Processing helix chain 'SH' and resid 31 through 38 Processing helix chain 'SH' and resid 66 through 74 removed outlier: 4.186A pdb=" N PHESH 70 " --> pdb=" O SERSH 66 " (cutoff:3.500A) Processing helix chain 'SH' and resid 75 through 85 Processing helix chain 'SH' and resid 117 through 130 removed outlier: 3.698A pdb=" N VALSH 130 " --> pdb=" O LEUSH 126 " (cutoff:3.500A) Processing helix chain 'SH' and resid 165 through 177 Processing helix chain 'SI' and resid 88 through 94 removed outlier: 3.935A pdb=" N ARGSI 92 " --> pdb=" O ASNSI 88 " (cutoff:3.500A) Processing helix chain 'SI' and resid 106 through 118 Processing helix chain 'SI' and resid 136 through 146 removed outlier: 3.861A pdb=" N GLUSI 140 " --> pdb=" O SERSI 136 " (cutoff:3.500A) Processing helix chain 'SI' and resid 153 through 163 Processing helix chain 'SI' and resid 172 through 177 Processing helix chain 'SI' and resid 186 through 200 removed outlier: 3.509A pdb=" N LYSSI 200 " --> pdb=" O LEUSI 196 " (cutoff:3.500A) Processing helix chain 'SJ' and resid 20 through 35 Processing helix chain 'SJ' and resid 39 through 61 Processing helix chain 'SJ' and resid 66 through 83 Processing helix chain 'SJ' and resid 92 through 97 Processing helix chain 'SJ' and resid 100 through 107 removed outlier: 3.576A pdb=" N PHESJ 104 " --> pdb=" O LYSSJ 100 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N ARGSJ 107 " --> pdb=" O ASPSJ 103 " (cutoff:3.500A) Processing helix chain 'SJ' and resid 108 through 116 Processing helix chain 'SJ' and resid 121 through 131 Processing helix chain 'SJ' and resid 162 through 166 Processing helix chain 'SJ' and resid 170 through 184 Processing helix chain 'SL' and resid 45 through 51 removed outlier: 3.819A pdb=" N ILESL 49 " --> pdb=" O PROSL 45 " (cutoff:3.500A) Processing helix chain 'SN' and resid 31 through 44 Processing helix chain 'SN' and resid 46 through 58 Processing helix chain 'SN' and resid 62 through 67 removed outlier: 3.599A pdb=" N ILESN 66 " --> pdb=" O GLNSN 62 " (cutoff:3.500A) Processing helix chain 'SN' and resid 70 through 78 Processing helix chain 'SN' and resid 85 through 105 Processing helix chain 'SN' and resid 108 through 132 Processing helix chain 'SN' and resid 144 through 151 removed outlier: 4.202A pdb=" N ALASN 148 " --> pdb=" O ALASN 144 " (cutoff:3.500A) Processing helix chain 'SO' and resid 56 through 75 Processing helix chain 'SO' and resid 95 through 108 removed outlier: 3.505A pdb=" N GLNSO 99 " --> pdb=" O GLYSO 95 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N SERSO 108 " --> pdb=" O ALASO 104 " (cutoff:3.500A) Processing helix chain 'SW' and resid 5 through 21 removed outlier: 3.718A pdb=" N ASPSW 9 " --> pdb=" O SERSW 5 " (cutoff:3.500A) Processing helix chain 'SW' and resid 31 through 45 Processing helix chain 'SW' and resid 82 through 84 No H-bonds generated for 'chain 'SW' and resid 82 through 84' Processing helix chain 'SW' and resid 85 through 94 Processing helix chain 'SW' and resid 113 through 120 Processing helix chain 'SX' and resid 11 through 25 removed outlier: 3.972A pdb=" N LEUSX 15 " --> pdb=" O SERSX 11 " (cutoff:3.500A) Processing helix chain 'SX' and resid 27 through 34 Processing helix chain 'SX' and resid 35 through 40 removed outlier: 3.575A pdb=" N LYSSX 39 " --> pdb=" O GLYSX 35 " (cutoff:3.500A) Processing helix chain 'SX' and resid 132 through 137 Processing helix chain 'SY' and resid 36 through 48 removed outlier: 3.865A pdb=" N TYRSY 48 " --> pdb=" O LEUSY 44 " (cutoff:3.500A) Processing helix chain 'SY' and resid 51 through 53 No H-bonds generated for 'chain 'SY' and resid 51 through 53' Processing helix chain 'SY' and resid 78 through 86 removed outlier: 3.629A pdb=" N ALASY 82 " --> pdb=" O SERSY 78 " (cutoff:3.500A) Processing helix chain 'SY' and resid 87 through 95 Processing helix chain 'SY' and resid 104 through 116 Processing helix chain 'SY' and resid 122 through 135 Processing helix chain 'Sb' and resid 11 through 18 removed outlier: 3.848A pdb=" N LYSSb 18 " --> pdb=" O SERSb 14 " (cutoff:3.500A) Processing helix chain 'Se' and resid 32 through 44 Processing helix chain 'CA' and resid 102 through 112 removed outlier: 3.747A pdb=" N THRCA 107 " --> pdb=" O PROCA 103 " (cutoff:3.500A) Proline residue: CA 108 - end of helix removed outlier: 3.548A pdb=" N ASNCA 111 " --> pdb=" O THRCA 107 " (cutoff:3.500A) Processing helix chain 'CA' and resid 113 through 115 No H-bonds generated for 'chain 'CA' and resid 113 through 115' Processing helix chain 'CA' and resid 116 through 123 removed outlier: 3.885A pdb=" N LEUCA 120 " --> pdb=" O ILECA 116 " (cutoff:3.500A) Processing helix chain 'CA' and resid 148 through 163 removed outlier: 3.691A pdb=" N LEUCA 152 " --> pdb=" O ASPCA 148 " (cutoff:3.500A) Processing helix chain 'CA' and resid 167 through 177 Processing helix chain 'CA' and resid 187 through 191 Processing helix chain 'CA' and resid 195 through 207 removed outlier: 3.540A pdb=" N SERCA 199 " --> pdb=" O GLYCA 195 " (cutoff:3.500A) Processing helix chain 'CA' and resid 210 through 220 removed outlier: 3.932A pdb=" N THRCA 220 " --> pdb=" O ILECA 216 " (cutoff:3.500A) Processing helix chain 'CA' and resid 236 through 252 Processing helix chain 'CA' and resid 255 through 272 removed outlier: 3.650A pdb=" N VALCA 259 " --> pdb=" O PROCA 255 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLUCA 272 " --> pdb=" O SERCA 268 " (cutoff:3.500A) Processing helix chain 'CB' and resid 242 through 251 removed outlier: 3.618A pdb=" N GLUCB 251 " --> pdb=" O LEUCB 247 " (cutoff:3.500A) Processing helix chain 'CB' and resid 251 through 256 Processing sheet with id=AA1, first strand: chain 'SB' and resid 44 through 48 removed outlier: 8.606A pdb=" N LEUSB 96 " --> pdb=" O TRPSB 29 " (cutoff:3.500A) removed outlier: 6.501A pdb=" N ASPSB 31 " --> pdb=" O LEUSB 96 " (cutoff:3.500A) removed outlier: 7.916A pdb=" N THRSB 98 " --> pdb=" O ASPSB 31 " (cutoff:3.500A) removed outlier: 7.795A pdb=" N LYSSB 33 " --> pdb=" O THRSB 98 " (cutoff:3.500A) removed outlier: 8.972A pdb=" N PHESB 100 " --> pdb=" O LYSSB 33 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N ASNSB 99 " --> pdb=" O VALSB 88 " (cutoff:3.500A) removed outlier: 5.618A pdb=" N VALSB 88 " --> pdb=" O ASNSB 99 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N HISSB 101 " --> pdb=" O LEUSB 86 " (cutoff:3.500A) removed outlier: 6.839A pdb=" N LEUSB 86 " --> pdb=" O HISSB 101 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N METSB 103 " --> pdb=" O ILESB 84 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N ILESB 84 " --> pdb=" O METSB 103 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N PHESB 105 " --> pdb=" O ARGSB 82 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N ARGSB 82 " --> pdb=" O PHESB 105 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'SB' and resid 44 through 48 removed outlier: 8.606A pdb=" N LEUSB 96 " --> pdb=" O TRPSB 29 " (cutoff:3.500A) removed outlier: 6.501A pdb=" N ASPSB 31 " --> pdb=" O LEUSB 96 " (cutoff:3.500A) removed outlier: 7.916A pdb=" N THRSB 98 " --> pdb=" O ASPSB 31 " (cutoff:3.500A) removed outlier: 7.795A pdb=" N LYSSB 33 " --> pdb=" O THRSB 98 " (cutoff:3.500A) removed outlier: 8.972A pdb=" N PHESB 100 " --> pdb=" O LYSSB 33 " (cutoff:3.500A) removed outlier: 8.265A pdb=" N HISSB 101 " --> pdb=" O LEUSB 217 " (cutoff:3.500A) removed outlier: 8.933A pdb=" N ARGSB 213 " --> pdb=" O PHESB 105 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N PHESB 138 " --> pdb=" O ARGSB 213 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N VALSB 215 " --> pdb=" O ARGSB 136 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N ARGSB 136 " --> pdb=" O VALSB 215 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N LEUSB 217 " --> pdb=" O VALSB 134 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N VALSB 134 " --> pdb=" O LEUSB 217 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'SC' and resid 77 through 89 removed outlier: 5.346A pdb=" N ASPSC 78 " --> pdb=" O GLYSC 105 " (cutoff:3.500A) removed outlier: 7.614A pdb=" N GLYSC 105 " --> pdb=" O ASPSC 78 " (cutoff:3.500A) removed outlier: 5.701A pdb=" N VALSC 80 " --> pdb=" O VALSC 103 " (cutoff:3.500A) removed outlier: 6.457A pdb=" N VALSC 103 " --> pdb=" O VALSC 80 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'SC' and resid 141 through 142 Processing sheet with id=AA5, first strand: chain 'SC' and resid 158 through 161 Processing sheet with id=AA6, first strand: chain 'SC' and resid 158 through 161 Processing sheet with id=AA7, first strand: chain 'SE' and resid 75 through 76 removed outlier: 3.643A pdb=" N GLUSE 97 " --> pdb=" O LEUSE 92 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ASNSE 98 " --> pdb=" O ILESE 114 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'SE' and resid 146 through 148 Processing sheet with id=AA9, first strand: chain 'SE' and resid 218 through 221 removed outlier: 3.572A pdb=" N HISSE 197 " --> pdb=" O HISSE 209 " (cutoff:3.500A) removed outlier: 5.977A pdb=" N LYSSE 211 " --> pdb=" O ILESE 195 " (cutoff:3.500A) removed outlier: 5.342A pdb=" N ILESE 195 " --> pdb=" O LYSSE 211 " (cutoff:3.500A) removed outlier: 6.344A pdb=" N LEUSE 180 " --> pdb=" O ILESE 228 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'SG' and resid 12 through 17 removed outlier: 6.400A pdb=" N LEUSG 106 " --> pdb=" O ASPSG 57 " (cutoff:3.500A) removed outlier: 6.168A pdb=" N ASPSG 57 " --> pdb=" O LEUSG 106 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VALSG 108 " --> pdb=" O GLYSG 55 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N GLYSG 55 " --> pdb=" O VALSG 108 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N ALASG 110 " --> pdb=" O SERSG 53 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N VALSG 49 " --> pdb=" O VALSG 114 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'SG' and resid 72 through 77 Processing sheet with id=AB3, first strand: chain 'SG' and resid 160 through 163 Processing sheet with id=AB4, first strand: chain 'SH' and resid 45 through 50 Processing sheet with id=AB5, first strand: chain 'SH' and resid 181 through 184 removed outlier: 8.366A pdb=" N VALSH 182 " --> pdb=" O LYSSH 148 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N GLNSH 150 " --> pdb=" O VALSH 182 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N GLUSH 184 " --> pdb=" O GLNSH 150 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VALSH 152 " --> pdb=" O GLUSH 184 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N LYSSH 138 " --> pdb=" O ASPSW 54 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N PHESW 50 " --> pdb=" O TYRSH 142 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'SI' and resid 3 through 4 removed outlier: 4.065A pdb=" N ILESI 3 " --> pdb=" O GLYSI 30 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'SI' and resid 37 through 38 removed outlier: 3.579A pdb=" N ILESI 60 " --> pdb=" O LYSSI 37 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N ARGSI 42 " --> pdb=" O LEUSI 58 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'SI' and resid 72 through 76 removed outlier: 6.137A pdb=" N GLNSI 103 " --> pdb=" O VALSI 81 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N VALSI 81 " --> pdb=" O GLNSI 103 " (cutoff:3.500A) removed outlier: 7.844A pdb=" N ASPSI 105 " --> pdb=" O ALASI 79 " (cutoff:3.500A) removed outlier: 7.324A pdb=" N ALASI 79 " --> pdb=" O ASPSI 105 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'SJ' and resid 139 through 141 removed outlier: 4.574A pdb=" N ILESJ 134 " --> pdb=" O VALSJ 141 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'SL' and resid 70 through 77 removed outlier: 16.656A pdb=" N LEUSL 71 " --> pdb=" O LEUSL 91 " (cutoff:3.500A) removed outlier: 15.625A pdb=" N LEUSL 91 " --> pdb=" O LEUSL 71 " (cutoff:3.500A) removed outlier: 8.581A pdb=" N GLYSL 73 " --> pdb=" O ALASL 89 " (cutoff:3.500A) removed outlier: 8.497A pdb=" N ALASL 89 " --> pdb=" O GLYSL 73 " (cutoff:3.500A) removed outlier: 5.735A pdb=" N VALSL 75 " --> pdb=" O ARGSL 87 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N ARGSL 87 " --> pdb=" O VALSL 75 " (cutoff:3.500A) removed outlier: 16.246A pdb=" N VALSL 135 " --> pdb=" O HISSL 104 " (cutoff:3.500A) removed outlier: 13.862A pdb=" N ASNSL 106 " --> pdb=" O VALSL 135 " (cutoff:3.500A) removed outlier: 9.991A pdb=" N PHESL 137 " --> pdb=" O ASNSL 106 " (cutoff:3.500A) removed outlier: 8.127A pdb=" N VALSL 139 " --> pdb=" O PROSL 108 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N HISSL 110 " --> pdb=" O VALSL 139 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N LYSSL 141 " --> pdb=" O HISSL 110 " (cutoff:3.500A) removed outlier: 6.527A pdb=" N ARGSL 136 " --> pdb=" O CYSSL 128 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N THRSL 124 " --> pdb=" O VALSL 140 " (cutoff:3.500A) removed outlier: 5.354A pdb=" N VALSL 142 " --> pdb=" O ILESL 122 " (cutoff:3.500A) removed outlier: 7.623A pdb=" N ILESL 122 " --> pdb=" O VALSL 142 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N ASPSL 121 " --> pdb=" O VALSL 75 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'SO' and resid 38 through 42 removed outlier: 6.805A pdb=" N GLYSO 15 " --> pdb=" O HISSO 80 " (cutoff:3.500A) removed outlier: 7.874A pdb=" N LYSSO 82 " --> pdb=" O GLYSO 15 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N ALASO 17 " --> pdb=" O LYSSO 82 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N ARGSO 84 " --> pdb=" O ALASO 17 " (cutoff:3.500A) removed outlier: 5.908A pdb=" N ILESO 19 " --> pdb=" O ARGSO 84 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'SO' and resid 38 through 42 removed outlier: 6.805A pdb=" N GLYSO 15 " --> pdb=" O HISSO 80 " (cutoff:3.500A) removed outlier: 7.874A pdb=" N LYSSO 82 " --> pdb=" O GLYSO 15 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N ALASO 17 " --> pdb=" O LYSSO 82 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N ARGSO 84 " --> pdb=" O ALASO 17 " (cutoff:3.500A) removed outlier: 5.908A pdb=" N ILESO 19 " --> pdb=" O ARGSO 84 " (cutoff:3.500A) removed outlier: 8.911A pdb=" N GLUSO 116 " --> pdb=" O VALSO 79 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N VALSO 81 " --> pdb=" O GLUSO 116 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'SW' and resid 71 through 74 removed outlier: 3.645A pdb=" N GLYSW 123 " --> pdb=" O VALSW 81 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'SW' and resid 71 through 74 removed outlier: 5.520A pdb=" N ILESW 125 " --> pdb=" O THRSW 105 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N THRSW 105 " --> pdb=" O ILESW 125 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'SX' and resid 49 through 57 removed outlier: 6.822A pdb=" N ARGSX 73 " --> pdb=" O LEUSX 54 " (cutoff:3.500A) removed outlier: 5.539A pdb=" N LYSSX 56 " --> pdb=" O CYSSX 71 " (cutoff:3.500A) removed outlier: 7.962A pdb=" N CYSSX 71 " --> pdb=" O LYSSX 56 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N PHESX 122 " --> pdb=" O THRSX 84 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VALSX 124 " --> pdb=" O PHESX 86 " (cutoff:3.500A) removed outlier: 6.062A pdb=" N VALSX 124 " --> pdb=" O ALASX 105 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N ALASX 105 " --> pdb=" O VALSX 124 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'SY' and resid 6 through 15 removed outlier: 5.738A pdb=" N ILESY 7 " --> pdb=" O LEUSY 28 " (cutoff:3.500A) removed outlier: 7.269A pdb=" N LEUSY 28 " --> pdb=" O ILESY 7 " (cutoff:3.500A) removed outlier: 5.422A pdb=" N THRSY 9 " --> pdb=" O ASPSY 26 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N ASPSY 26 " --> pdb=" O THRSY 9 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N LYSSY 11 " --> pdb=" O VALSY 24 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N VALSY 24 " --> pdb=" O LYSSY 11 " (cutoff:3.500A) removed outlier: 7.445A pdb=" N LYSSY 68 " --> pdb=" O THRSY 62 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N THRSY 62 " --> pdb=" O LYSSY 68 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N VALSY 70 " --> pdb=" O PHESY 60 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N PHESY 60 " --> pdb=" O VALSY 70 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N PHESY 72 " --> pdb=" O PHESY 58 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'Sb' and resid 43 through 47 Processing sheet with id=AC9, first strand: chain 'Sb' and resid 64 through 65 Processing sheet with id=AD1, first strand: chain 'CA' and resid 95 through 100 Processing sheet with id=AD2, first strand: chain 'CA' and resid 181 through 186 879 hydrogen bonds defined for protein. 2466 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 954 hydrogen bonds 1470 hydrogen bond angles 0 basepair planarities 399 basepair parallelities 639 stacking parallelities Total time for adding SS restraints: 36.79 Time building geometry restraints manager: 25.07 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 8398 1.33 - 1.45: 18727 1.45 - 1.58: 20238 1.58 - 1.70: 2390 1.70 - 1.82: 61 Bond restraints: 49814 Sorted by residual: bond pdb=" C GLNSX 63 " pdb=" N PROSX 64 " ideal model delta sigma weight residual 1.334 1.402 -0.068 2.34e-02 1.83e+03 8.42e+00 bond pdb=" C SERSH 31 " pdb=" N PROSH 32 " ideal model delta sigma weight residual 1.336 1.368 -0.032 1.20e-02 6.94e+03 6.99e+00 bond pdb=" C ARGSI 31 " pdb=" N GLNSI 32 " ideal model delta sigma weight residual 1.330 1.304 0.027 1.37e-02 5.33e+03 3.74e+00 bond pdb=" CG1 ILESJ 143 " pdb=" CD1 ILESJ 143 " ideal model delta sigma weight residual 1.513 1.438 0.075 3.90e-02 6.57e+02 3.72e+00 bond pdb=" CB ASPSY 38 " pdb=" CG ASPSY 38 " ideal model delta sigma weight residual 1.516 1.563 -0.047 2.50e-02 1.60e+03 3.48e+00 ... (remaining 49809 not shown) Histogram of bond angle deviations from ideal: 99.11 - 106.43: 7408 106.43 - 113.74: 29656 113.74 - 121.05: 21970 121.05 - 128.37: 12282 128.37 - 135.68: 1727 Bond angle restraints: 73043 Sorted by residual: angle pdb=" N ILESH 162 " pdb=" CA ILESH 162 " pdb=" C ILESH 162 " ideal model delta sigma weight residual 112.43 106.86 5.57 9.20e-01 1.18e+00 3.66e+01 angle pdb=" C SERSH 30 " pdb=" N SERSH 31 " pdb=" CA SERSH 31 " ideal model delta sigma weight residual 121.70 132.59 -10.89 1.80e+00 3.09e-01 3.66e+01 angle pdb=" C PROSH 63 " pdb=" N VALSH 64 " pdb=" CA VALSH 64 " ideal model delta sigma weight residual 122.13 132.35 -10.22 1.85e+00 2.92e-01 3.05e+01 angle pdb=" C ARGSI 31 " pdb=" N GLNSI 32 " pdb=" CA GLNSI 32 " ideal model delta sigma weight residual 120.60 128.34 -7.74 1.53e+00 4.27e-01 2.56e+01 angle pdb=" C SERSb 58 " pdb=" N CYSSb 59 " pdb=" CA CYSSb 59 " ideal model delta sigma weight residual 121.54 131.19 -9.65 1.91e+00 2.74e-01 2.55e+01 ... (remaining 73038 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.84: 28377 35.84 - 71.68: 2770 71.68 - 107.52: 280 107.52 - 143.36: 10 143.36 - 179.20: 17 Dihedral angle restraints: 31454 sinusoidal: 23894 harmonic: 7560 Sorted by residual: dihedral pdb=" CA VALSH 64 " pdb=" C VALSH 64 " pdb=" N PROSH 65 " pdb=" CA PROSH 65 " ideal model delta harmonic sigma weight residual 180.00 130.67 49.33 0 5.00e+00 4.00e-02 9.73e+01 dihedral pdb=" CA GLNSX 63 " pdb=" C GLNSX 63 " pdb=" N PROSX 64 " pdb=" CA PROSX 64 " ideal model delta harmonic sigma weight residual 180.00 -132.93 -47.07 0 5.00e+00 4.00e-02 8.86e+01 dihedral pdb=" CA LEUSH 9 " pdb=" C LEUSH 9 " pdb=" N SERSH 10 " pdb=" CA SERSH 10 " ideal model delta harmonic sigma weight residual 180.00 133.63 46.37 0 5.00e+00 4.00e-02 8.60e+01 ... (remaining 31451 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.107: 8872 0.107 - 0.215: 293 0.215 - 0.322: 23 0.322 - 0.429: 3 0.429 - 0.537: 1 Chirality restraints: 9192 Sorted by residual: chirality pdb=" CG LEUSE 164 " pdb=" CB LEUSE 164 " pdb=" CD1 LEUSE 164 " pdb=" CD2 LEUSE 164 " both_signs ideal model delta sigma weight residual False -2.59 -2.05 -0.54 2.00e-01 2.50e+01 7.20e+00 chirality pdb=" CB VALSH 64 " pdb=" CA VALSH 64 " pdb=" CG1 VALSH 64 " pdb=" CG2 VALSH 64 " both_signs ideal model delta sigma weight residual False -2.63 -2.22 -0.41 2.00e-01 2.50e+01 4.20e+00 chirality pdb=" CB ILECA 224 " pdb=" CA ILECA 224 " pdb=" CG1 ILECA 224 " pdb=" CG2 ILECA 224 " both_signs ideal model delta sigma weight residual False 2.64 2.29 0.35 2.00e-01 2.50e+01 3.07e+00 ... (remaining 9189 not shown) Planarity restraints: 4828 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C VALSH 64 " -0.124 5.00e-02 4.00e+02 1.89e-01 5.70e+01 pdb=" N PROSH 65 " 0.326 5.00e-02 4.00e+02 pdb=" CA PROSH 65 " -0.110 5.00e-02 4.00e+02 pdb=" CD PROSH 65 " -0.092 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C1' CC2 14 " 0.017 2.00e-02 2.50e+03 3.47e-02 2.71e+01 pdb=" N1 CC2 14 " -0.011 2.00e-02 2.50e+03 pdb=" C2 CC2 14 " -0.083 2.00e-02 2.50e+03 pdb=" O2 CC2 14 " 0.047 2.00e-02 2.50e+03 pdb=" N3 CC2 14 " 0.011 2.00e-02 2.50e+03 pdb=" C4 CC2 14 " -0.024 2.00e-02 2.50e+03 pdb=" N4 CC2 14 " 0.023 2.00e-02 2.50e+03 pdb=" C5 CC2 14 " 0.008 2.00e-02 2.50e+03 pdb=" C6 CC2 14 " 0.012 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' GC21141 " -0.033 2.00e-02 2.50e+03 2.84e-02 2.43e+01 pdb=" N9 GC21141 " 0.021 2.00e-02 2.50e+03 pdb=" C8 GC21141 " 0.004 2.00e-02 2.50e+03 pdb=" N7 GC21141 " -0.003 2.00e-02 2.50e+03 pdb=" C5 GC21141 " -0.002 2.00e-02 2.50e+03 pdb=" C6 GC21141 " 0.020 2.00e-02 2.50e+03 pdb=" O6 GC21141 " -0.030 2.00e-02 2.50e+03 pdb=" N1 GC21141 " -0.009 2.00e-02 2.50e+03 pdb=" C2 GC21141 " 0.070 2.00e-02 2.50e+03 pdb=" N2 GC21141 " -0.043 2.00e-02 2.50e+03 pdb=" N3 GC21141 " 0.003 2.00e-02 2.50e+03 pdb=" C4 GC21141 " 0.000 2.00e-02 2.50e+03 ... (remaining 4825 not shown) Histogram of nonbonded interaction distances: 2.11 - 2.67: 2263 2.67 - 3.23: 38366 3.23 - 3.79: 85462 3.79 - 4.34: 112675 4.34 - 4.90: 158731 Nonbonded interactions: 397497 Sorted by model distance: nonbonded pdb=" O4 UC2 229 " pdb=" O6 GC2 235 " model vdw 2.114 3.040 nonbonded pdb=" O4 UC2 873 " pdb=" O6 GC2 954 " model vdw 2.148 3.040 nonbonded pdb=" OP1 AC2 475 " pdb=" OG1 THRSJ 130 " model vdw 2.202 2.440 nonbonded pdb=" O2 UC2 231 " pdb=" O6 GC2 234 " model vdw 2.204 3.040 nonbonded pdb=" O6 GC21658 " pdb=" O4 UC21743 " model vdw 2.209 2.432 ... (remaining 397492 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. 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 individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 4.090 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: 0.030 Extract box with map and model: 12.970 Check model and map are aligned: 0.730 Set scattering table: 0.370 Process input model: 150.130 Find NCS groups from input model: 1.250 Set up NCS constraints: 0.140 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.610 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 172.330 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8246 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 : 0.005 0.075 49814 Z= 0.284 Angle : 0.830 17.728 73043 Z= 0.422 Chirality : 0.045 0.537 9192 Planarity : 0.008 0.189 4828 Dihedral : 22.054 179.202 26576 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 5.74 Ramachandran Plot: Outliers : 0.08 % Allowed : 8.27 % Favored : 91.65 % Rotamer: Outliers : 0.09 % Allowed : 0.45 % Favored : 99.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % Cis-general : 0.08 % Twisted Proline : 1.80 % Twisted General : 0.04 % 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: -1.93 (0.15), residues: 2599 helix: -0.45 (0.17), residues: 832 sheet: -0.55 (0.24), residues: 468 loop : -2.16 (0.16), residues: 1299 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRPCA 113 HIS 0.009 0.001 HISSW 56 PHE 0.034 0.002 PHESe 44 TYR 0.022 0.002 TYRSe 35 ARG 0.015 0.001 ARGSW 23 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 454 residues out of total 2236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 452 time to evaluate : 3.246 Fit side-chains REVERT: SB 103 MET cc_start: 0.8190 (tmm) cc_final: 0.7645 (ttp) REVERT: SH 125 ILE cc_start: 0.8601 (mm) cc_final: 0.8321 (mm) REVERT: SN 116 ILE cc_start: 0.8754 (mm) cc_final: 0.8540 (mt) REVERT: SO 46 MET cc_start: 0.8629 (mtp) cc_final: 0.8049 (mpp) REVERT: SX 52 ILE cc_start: 0.8853 (mm) cc_final: 0.8465 (mm) REVERT: SX 132 LEU cc_start: 0.7754 (mm) cc_final: 0.7482 (mt) REVERT: CA 269 ARG cc_start: 0.7221 (ttp-170) cc_final: 0.6135 (ptt90) outliers start: 2 outliers final: 0 residues processed: 453 average time/residue: 0.6095 time to fit residues: 442.8973 Evaluate side-chains 385 residues out of total 2236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 385 time to evaluate : 3.357 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 316 optimal weight: 0.7980 chunk 284 optimal weight: 4.9990 chunk 157 optimal weight: 10.0000 chunk 97 optimal weight: 5.9990 chunk 191 optimal weight: 2.9990 chunk 151 optimal weight: 7.9990 chunk 293 optimal weight: 0.9980 chunk 113 optimal weight: 7.9990 chunk 178 optimal weight: 2.9990 chunk 218 optimal weight: 6.9990 chunk 340 optimal weight: 0.8980 overall best weight: 1.7384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** SB 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SB 199 ASN SE 157 ASN SE 201 HIS SG 197 ASN SH 89 HIS SH 110 GLN SI 20 GLN SN 62 GLN SN 101 HIS SO 12 GLN SW 64 GLN SY 22 GLN ** Sb 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Se 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8255 moved from start: 0.0797 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 49814 Z= 0.215 Angle : 0.610 9.797 73043 Z= 0.313 Chirality : 0.037 0.332 9192 Planarity : 0.006 0.130 4828 Dihedral : 22.691 178.959 21271 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 9.04 Ramachandran Plot: Outliers : 0.12 % Allowed : 8.00 % Favored : 91.88 % Rotamer: Outliers : 1.92 % Allowed : 9.48 % Favored : 88.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % Cis-general : 0.08 % Twisted Proline : 2.70 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.29 (0.16), residues: 2599 helix: 0.51 (0.18), residues: 851 sheet: -0.50 (0.24), residues: 480 loop : -2.01 (0.16), residues: 1268 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRPSX 24 HIS 0.003 0.001 HISSX 18 PHE 0.025 0.002 PHESX 86 TYR 0.012 0.001 TYRSG 169 ARG 0.005 0.000 ARGCA 176 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 462 residues out of total 2236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 419 time to evaluate : 3.294 Fit side-chains revert: symmetry clash REVERT: SC 181 SER cc_start: 0.8549 (OUTLIER) cc_final: 0.8245 (m) REVERT: SE 51 ARG cc_start: 0.8532 (mmt90) cc_final: 0.8307 (mpt180) REVERT: SE 66 MET cc_start: 0.8572 (tpp) cc_final: 0.8149 (tpp) REVERT: SL 50 GLU cc_start: 0.7838 (pp20) cc_final: 0.7495 (pp20) REVERT: SN 116 ILE cc_start: 0.8805 (mm) cc_final: 0.8514 (mt) REVERT: SO 46 MET cc_start: 0.8605 (mtp) cc_final: 0.8068 (mpp) REVERT: SX 139 LYS cc_start: 0.7904 (mtpt) cc_final: 0.7590 (mtpt) REVERT: CA 209 ASP cc_start: 0.8195 (m-30) cc_final: 0.7987 (m-30) outliers start: 43 outliers final: 37 residues processed: 434 average time/residue: 0.6342 time to fit residues: 445.6806 Evaluate side-chains 420 residues out of total 2236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 382 time to evaluate : 5.504 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain SB residue 32 ILE Chi-restraints excluded: chain SB residue 78 ASP Chi-restraints excluded: chain SB residue 126 THR Chi-restraints excluded: chain SB residue 171 ILE Chi-restraints excluded: chain SB residue 194 ASN Chi-restraints excluded: chain SC residue 111 VAL Chi-restraints excluded: chain SC residue 181 SER Chi-restraints excluded: chain SC residue 221 THR Chi-restraints excluded: chain SE residue 90 ILE Chi-restraints excluded: chain SE residue 126 VAL Chi-restraints excluded: chain SE residue 157 ASN Chi-restraints excluded: chain SG residue 22 HIS Chi-restraints excluded: chain SG residue 67 VAL Chi-restraints excluded: chain SG residue 153 VAL Chi-restraints excluded: chain SG residue 170 THR Chi-restraints excluded: chain SI residue 14 THR Chi-restraints excluded: chain SI residue 193 LEU Chi-restraints excluded: chain SI residue 196 LEU Chi-restraints excluded: chain SJ residue 61 THR Chi-restraints excluded: chain SJ residue 77 ILE Chi-restraints excluded: chain SJ residue 130 THR Chi-restraints excluded: chain SJ residue 143 ILE Chi-restraints excluded: chain SL residue 74 THR Chi-restraints excluded: chain SN residue 46 THR Chi-restraints excluded: chain SN residue 62 GLN Chi-restraints excluded: chain SN residue 67 THR Chi-restraints excluded: chain SN residue 103 GLU Chi-restraints excluded: chain SN residue 145 THR Chi-restraints excluded: chain SO residue 110 LEU Chi-restraints excluded: chain SW residue 107 SER Chi-restraints excluded: chain SX residue 93 LEU Chi-restraints excluded: chain SX residue 99 ASN Chi-restraints excluded: chain SX residue 117 ILE Chi-restraints excluded: chain SY residue 104 SER Chi-restraints excluded: chain Se residue 29 LYS Chi-restraints excluded: chain Se residue 41 THR Chi-restraints excluded: chain CA residue 101 VAL Chi-restraints excluded: chain CA residue 259 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 189 optimal weight: 8.9990 chunk 105 optimal weight: 5.9990 chunk 283 optimal weight: 0.0870 chunk 231 optimal weight: 0.6980 chunk 93 optimal weight: 10.0000 chunk 341 optimal weight: 0.5980 chunk 368 optimal weight: 0.6980 chunk 303 optimal weight: 4.9990 chunk 338 optimal weight: 5.9990 chunk 116 optimal weight: 40.0000 chunk 273 optimal weight: 5.9990 overall best weight: 1.4160 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** SB 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SB 177 GLN SG 197 ASN SH 89 HIS SI 20 GLN SN 62 GLN SY 22 GLN ** Sb 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Se 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8244 moved from start: 0.1015 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 49814 Z= 0.185 Angle : 0.579 9.397 73043 Z= 0.297 Chirality : 0.035 0.323 9192 Planarity : 0.005 0.101 4828 Dihedral : 22.598 179.044 21271 Min Nonbonded Distance : 2.045 Molprobity Statistics. All-atom Clashscore : 9.37 Ramachandran Plot: Outliers : 0.12 % Allowed : 7.93 % Favored : 91.96 % Rotamer: Outliers : 1.97 % Allowed : 12.75 % Favored : 85.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % Cis-general : 0.08 % Twisted Proline : 1.80 % Twisted General : 0.04 % 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: -1.09 (0.16), residues: 2599 helix: 0.79 (0.18), residues: 866 sheet: -0.56 (0.23), residues: 489 loop : -1.93 (0.17), residues: 1244 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRPSX 24 HIS 0.003 0.001 HISSC 152 PHE 0.021 0.001 PHESG 144 TYR 0.013 0.001 TYRSG 169 ARG 0.004 0.000 ARGSH 88 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 464 residues out of total 2236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 420 time to evaluate : 3.308 Fit side-chains REVERT: SC 181 SER cc_start: 0.8548 (OUTLIER) cc_final: 0.8240 (m) REVERT: SE 66 MET cc_start: 0.8580 (tpp) cc_final: 0.8178 (tpp) REVERT: SN 116 ILE cc_start: 0.8800 (mm) cc_final: 0.8567 (mt) REVERT: SX 139 LYS cc_start: 0.7955 (mtpt) cc_final: 0.7624 (mtpt) REVERT: CA 209 ASP cc_start: 0.8165 (m-30) cc_final: 0.7961 (m-30) outliers start: 44 outliers final: 35 residues processed: 439 average time/residue: 0.6125 time to fit residues: 436.1837 Evaluate side-chains 425 residues out of total 2236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 389 time to evaluate : 3.041 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain SB residue 78 ASP Chi-restraints excluded: chain SB residue 126 THR Chi-restraints excluded: chain SB residue 171 ILE Chi-restraints excluded: chain SB residue 194 ASN Chi-restraints excluded: chain SC residue 111 VAL Chi-restraints excluded: chain SC residue 181 SER Chi-restraints excluded: chain SE residue 126 VAL Chi-restraints excluded: chain SE residue 164 LEU Chi-restraints excluded: chain SE residue 223 ASN Chi-restraints excluded: chain SG residue 22 HIS Chi-restraints excluded: chain SG residue 69 LEU Chi-restraints excluded: chain SG residue 153 VAL Chi-restraints excluded: chain SG residue 170 THR Chi-restraints excluded: chain SH residue 73 VAL Chi-restraints excluded: chain SI residue 14 THR Chi-restraints excluded: chain SI residue 36 THR Chi-restraints excluded: chain SI residue 196 LEU Chi-restraints excluded: chain SJ residue 77 ILE Chi-restraints excluded: chain SJ residue 143 ILE Chi-restraints excluded: chain SL residue 74 THR Chi-restraints excluded: chain SN residue 46 THR Chi-restraints excluded: chain SN residue 62 GLN Chi-restraints excluded: chain SN residue 67 THR Chi-restraints excluded: chain SN residue 145 THR Chi-restraints excluded: chain SO residue 110 LEU Chi-restraints excluded: chain SW residue 107 SER Chi-restraints excluded: chain SX residue 93 LEU Chi-restraints excluded: chain SX residue 99 ASN Chi-restraints excluded: chain SX residue 117 ILE Chi-restraints excluded: chain SX residue 130 VAL Chi-restraints excluded: chain SY residue 14 SER Chi-restraints excluded: chain SY residue 104 SER Chi-restraints excluded: chain Se residue 29 LYS Chi-restraints excluded: chain CA residue 126 LEU Chi-restraints excluded: chain CA residue 177 LEU Chi-restraints excluded: chain CA residue 259 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 337 optimal weight: 4.9990 chunk 256 optimal weight: 0.7980 chunk 177 optimal weight: 0.1980 chunk 37 optimal weight: 4.9990 chunk 162 optimal weight: 3.9990 chunk 229 optimal weight: 2.9990 chunk 342 optimal weight: 5.9990 chunk 362 optimal weight: 2.9990 chunk 178 optimal weight: 3.9990 chunk 324 optimal weight: 0.9990 chunk 97 optimal weight: 5.9990 overall best weight: 1.5986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: SB 177 GLN SG 56 ASN SG 197 ASN SH 89 HIS SI 20 GLN ** SN 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SW 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Sb 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Se 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8252 moved from start: 0.1200 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 49814 Z= 0.198 Angle : 0.575 9.336 73043 Z= 0.295 Chirality : 0.035 0.327 9192 Planarity : 0.005 0.083 4828 Dihedral : 22.533 179.070 21271 Min Nonbonded Distance : 2.046 Molprobity Statistics. All-atom Clashscore : 9.40 Ramachandran Plot: Outliers : 0.12 % Allowed : 8.27 % Favored : 91.61 % Rotamer: Outliers : 2.68 % Allowed : 14.04 % Favored : 83.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % Cis-general : 0.08 % Twisted Proline : 1.80 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.99 (0.16), residues: 2599 helix: 0.95 (0.18), residues: 873 sheet: -0.59 (0.24), residues: 490 loop : -1.92 (0.17), residues: 1236 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRPCA 113 HIS 0.003 0.001 HISCA 197 PHE 0.019 0.001 PHESX 86 TYR 0.013 0.001 TYRSJ 114 ARG 0.007 0.000 ARGSI 141 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 478 residues out of total 2236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 418 time to evaluate : 3.345 Fit side-chains revert: symmetry clash REVERT: SC 181 SER cc_start: 0.8511 (OUTLIER) cc_final: 0.8193 (m) REVERT: SE 66 MET cc_start: 0.8613 (tpp) cc_final: 0.8218 (tpp) REVERT: SI 138 ASN cc_start: 0.7773 (OUTLIER) cc_final: 0.7195 (m-40) REVERT: SN 87 ASP cc_start: 0.8995 (p0) cc_final: 0.8760 (p0) REVERT: SN 116 ILE cc_start: 0.8802 (mm) cc_final: 0.8563 (mt) REVERT: SX 139 LYS cc_start: 0.7956 (mtpt) cc_final: 0.7633 (mtpt) REVERT: Se 39 LEU cc_start: 0.8572 (OUTLIER) cc_final: 0.8031 (mt) outliers start: 60 outliers final: 45 residues processed: 449 average time/residue: 0.6286 time to fit residues: 456.1777 Evaluate side-chains 425 residues out of total 2236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 377 time to evaluate : 3.299 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain SB residue 78 ASP Chi-restraints excluded: chain SB residue 126 THR Chi-restraints excluded: chain SB residue 171 ILE Chi-restraints excluded: chain SB residue 194 ASN Chi-restraints excluded: chain SC residue 111 VAL Chi-restraints excluded: chain SC residue 181 SER Chi-restraints excluded: chain SE residue 90 ILE Chi-restraints excluded: chain SE residue 126 VAL Chi-restraints excluded: chain SE residue 164 LEU Chi-restraints excluded: chain SE residue 181 VAL Chi-restraints excluded: chain SE residue 223 ASN Chi-restraints excluded: chain SE residue 227 VAL Chi-restraints excluded: chain SE residue 247 SER Chi-restraints excluded: chain SG residue 67 VAL Chi-restraints excluded: chain SG residue 129 VAL Chi-restraints excluded: chain SG residue 153 VAL Chi-restraints excluded: chain SG residue 170 THR Chi-restraints excluded: chain SH residue 73 VAL Chi-restraints excluded: chain SI residue 14 THR Chi-restraints excluded: chain SI residue 36 THR Chi-restraints excluded: chain SI residue 138 ASN Chi-restraints excluded: chain SI residue 196 LEU Chi-restraints excluded: chain SJ residue 77 ILE Chi-restraints excluded: chain SJ residue 143 ILE Chi-restraints excluded: chain SJ residue 161 THR Chi-restraints excluded: chain SL residue 74 THR Chi-restraints excluded: chain SL residue 76 VAL Chi-restraints excluded: chain SN residue 46 THR Chi-restraints excluded: chain SN residue 67 THR Chi-restraints excluded: chain SN residue 103 GLU Chi-restraints excluded: chain SN residue 145 THR Chi-restraints excluded: chain SO residue 110 LEU Chi-restraints excluded: chain SO residue 124 ASP Chi-restraints excluded: chain SW residue 104 LEU Chi-restraints excluded: chain SW residue 107 SER Chi-restraints excluded: chain SX residue 93 LEU Chi-restraints excluded: chain SX residue 99 ASN Chi-restraints excluded: chain SX residue 117 ILE Chi-restraints excluded: chain SX residue 130 VAL Chi-restraints excluded: chain SY residue 14 SER Chi-restraints excluded: chain SY residue 74 LEU Chi-restraints excluded: chain SY residue 104 SER Chi-restraints excluded: chain Se residue 29 LYS Chi-restraints excluded: chain Se residue 39 LEU Chi-restraints excluded: chain Se residue 42 ARG Chi-restraints excluded: chain CA residue 124 LEU Chi-restraints excluded: chain CA residue 177 LEU Chi-restraints excluded: chain CA residue 259 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 301 optimal weight: 9.9990 chunk 205 optimal weight: 7.9990 chunk 5 optimal weight: 5.9990 chunk 269 optimal weight: 0.7980 chunk 149 optimal weight: 8.9990 chunk 309 optimal weight: 5.9990 chunk 250 optimal weight: 2.9990 chunk 0 optimal weight: 10.0000 chunk 185 optimal weight: 2.9990 chunk 325 optimal weight: 9.9990 chunk 91 optimal weight: 6.9990 overall best weight: 3.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** SB 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SB 177 GLN ** SC 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SE 130 GLN SE 157 ASN SG 197 ASN SG 201 GLN SH 89 HIS SI 20 GLN ** SI 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** SW 12 ASN SW 15 ASN ** Se 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CA 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 218 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8338 moved from start: 0.1559 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.084 49814 Z= 0.399 Angle : 0.706 9.444 73043 Z= 0.357 Chirality : 0.042 0.355 9192 Planarity : 0.006 0.105 4828 Dihedral : 22.602 179.014 21271 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 10.52 Ramachandran Plot: Outliers : 0.15 % Allowed : 9.70 % Favored : 90.15 % Rotamer: Outliers : 3.26 % Allowed : 15.79 % Favored : 80.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % Cis-general : 0.08 % Twisted Proline : 1.80 % Twisted General : 0.08 % 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: -1.22 (0.16), residues: 2599 helix: 0.79 (0.18), residues: 879 sheet: -0.81 (0.23), residues: 514 loop : -2.06 (0.17), residues: 1206 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRPSX 24 HIS 0.007 0.001 HISSX 48 PHE 0.020 0.002 PHESI 21 TYR 0.014 0.002 TYRSL 93 ARG 0.008 0.001 ARGSE 30 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 469 residues out of total 2236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 73 poor density : 396 time to evaluate : 3.283 Fit side-chains revert: symmetry clash REVERT: SC 143 TYR cc_start: 0.8498 (m-80) cc_final: 0.7966 (m-80) REVERT: SC 181 SER cc_start: 0.8531 (OUTLIER) cc_final: 0.8187 (m) REVERT: SE 66 MET cc_start: 0.8638 (tpp) cc_final: 0.8202 (tpp) REVERT: SE 250 GLU cc_start: 0.7255 (pm20) cc_final: 0.6685 (pm20) REVERT: SH 142 TYR cc_start: 0.8669 (m-80) cc_final: 0.8430 (m-80) REVERT: SI 29 LEU cc_start: 0.8518 (OUTLIER) cc_final: 0.7821 (pt) REVERT: SI 141 ARG cc_start: 0.8456 (ptt-90) cc_final: 0.8197 (ptt-90) REVERT: SN 87 ASP cc_start: 0.9100 (OUTLIER) cc_final: 0.8843 (p0) REVERT: SX 139 LYS cc_start: 0.8102 (mtpt) cc_final: 0.7700 (mtpt) outliers start: 73 outliers final: 53 residues processed: 437 average time/residue: 0.6133 time to fit residues: 435.0471 Evaluate side-chains 431 residues out of total 2236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 375 time to evaluate : 3.280 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain SB residue 43 VAL Chi-restraints excluded: chain SB residue 78 ASP Chi-restraints excluded: chain SB residue 108 ASP Chi-restraints excluded: chain SB residue 126 THR Chi-restraints excluded: chain SB residue 171 ILE Chi-restraints excluded: chain SB residue 194 ASN Chi-restraints excluded: chain SB residue 217 LEU Chi-restraints excluded: chain SC residue 111 VAL Chi-restraints excluded: chain SC residue 117 THR Chi-restraints excluded: chain SC residue 181 SER Chi-restraints excluded: chain SE residue 90 ILE Chi-restraints excluded: chain SE residue 126 VAL Chi-restraints excluded: chain SE residue 181 VAL Chi-restraints excluded: chain SE residue 223 ASN Chi-restraints excluded: chain SE residue 227 VAL Chi-restraints excluded: chain SG residue 22 HIS Chi-restraints excluded: chain SG residue 37 ASP Chi-restraints excluded: chain SG residue 67 VAL Chi-restraints excluded: chain SG residue 69 LEU Chi-restraints excluded: chain SG residue 129 VAL Chi-restraints excluded: chain SG residue 153 VAL Chi-restraints excluded: chain SG residue 170 THR Chi-restraints excluded: chain SH residue 73 VAL Chi-restraints excluded: chain SI residue 14 THR Chi-restraints excluded: chain SI residue 29 LEU Chi-restraints excluded: chain SI residue 36 THR Chi-restraints excluded: chain SI residue 196 LEU Chi-restraints excluded: chain SJ residue 61 THR Chi-restraints excluded: chain SJ residue 77 ILE Chi-restraints excluded: chain SJ residue 130 THR Chi-restraints excluded: chain SJ residue 161 THR Chi-restraints excluded: chain SL residue 74 THR Chi-restraints excluded: chain SL residue 76 VAL Chi-restraints excluded: chain SN residue 46 THR Chi-restraints excluded: chain SN residue 67 THR Chi-restraints excluded: chain SN residue 87 ASP Chi-restraints excluded: chain SN residue 103 GLU Chi-restraints excluded: chain SN residue 145 THR Chi-restraints excluded: chain SO residue 83 ILE Chi-restraints excluded: chain SO residue 110 LEU Chi-restraints excluded: chain SO residue 119 THR Chi-restraints excluded: chain SO residue 124 ASP Chi-restraints excluded: chain SW residue 107 SER Chi-restraints excluded: chain SX residue 99 ASN Chi-restraints excluded: chain SX residue 117 ILE Chi-restraints excluded: chain SX residue 130 VAL Chi-restraints excluded: chain SX residue 132 LEU Chi-restraints excluded: chain SY residue 74 LEU Chi-restraints excluded: chain SY residue 104 SER Chi-restraints excluded: chain Se residue 29 LYS Chi-restraints excluded: chain Se residue 39 LEU Chi-restraints excluded: chain Se residue 42 ARG Chi-restraints excluded: chain CA residue 124 LEU Chi-restraints excluded: chain CA residue 177 LEU Chi-restraints excluded: chain CA residue 250 LEU Chi-restraints excluded: chain CA residue 259 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 121 optimal weight: 1.9990 chunk 326 optimal weight: 3.9990 chunk 71 optimal weight: 7.9990 chunk 212 optimal weight: 4.9990 chunk 89 optimal weight: 3.9990 chunk 362 optimal weight: 4.9990 chunk 301 optimal weight: 9.9990 chunk 167 optimal weight: 0.7980 chunk 30 optimal weight: 4.9990 chunk 120 optimal weight: 6.9990 chunk 190 optimal weight: 0.3980 overall best weight: 2.2386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** SB 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SB 177 GLN SE 130 GLN SE 157 ASN SH 89 HIS SI 20 GLN SL 21 ASN ** SW 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Se 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 127 GLN CA 218 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8299 moved from start: 0.1535 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 49814 Z= 0.257 Angle : 0.620 9.441 73043 Z= 0.317 Chirality : 0.038 0.347 9192 Planarity : 0.005 0.106 4828 Dihedral : 22.560 179.817 21271 Min Nonbonded Distance : 2.051 Molprobity Statistics. All-atom Clashscore : 10.08 Ramachandran Plot: Outliers : 0.12 % Allowed : 8.50 % Favored : 91.38 % Rotamer: Outliers : 3.35 % Allowed : 17.22 % Favored : 79.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % Cis-general : 0.08 % Twisted Proline : 0.90 % Twisted General : 0.08 % 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: -1.07 (0.17), residues: 2599 helix: 0.94 (0.18), residues: 879 sheet: -0.74 (0.23), residues: 498 loop : -1.99 (0.17), residues: 1222 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRPCA 113 HIS 0.004 0.001 HISCA 197 PHE 0.020 0.001 PHESX 86 TYR 0.021 0.001 TYRSJ 114 ARG 0.007 0.000 ARGSX 20 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 484 residues out of total 2236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 75 poor density : 409 time to evaluate : 3.676 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: SC 143 TYR cc_start: 0.8450 (m-80) cc_final: 0.7928 (m-80) REVERT: SC 181 SER cc_start: 0.8487 (OUTLIER) cc_final: 0.8139 (m) REVERT: SE 66 MET cc_start: 0.8565 (tpp) cc_final: 0.8243 (tpp) REVERT: SH 142 TYR cc_start: 0.8634 (m-80) cc_final: 0.8410 (m-80) REVERT: SI 29 LEU cc_start: 0.8407 (OUTLIER) cc_final: 0.7764 (pt) REVERT: SI 141 ARG cc_start: 0.8517 (ptt-90) cc_final: 0.8260 (ptt-90) REVERT: SN 87 ASP cc_start: 0.9023 (OUTLIER) cc_final: 0.8786 (p0) REVERT: SX 139 LYS cc_start: 0.8066 (mtpt) cc_final: 0.7669 (mtpt) REVERT: SY 51 GLU cc_start: 0.7763 (mp0) cc_final: 0.7556 (mp0) REVERT: Se 39 LEU cc_start: 0.8622 (OUTLIER) cc_final: 0.8144 (mt) REVERT: CB 250 LYS cc_start: 0.9065 (tptp) cc_final: 0.8839 (tptp) outliers start: 75 outliers final: 56 residues processed: 450 average time/residue: 0.6061 time to fit residues: 443.5147 Evaluate side-chains 451 residues out of total 2236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 391 time to evaluate : 3.231 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain SB residue 78 ASP Chi-restraints excluded: chain SB residue 108 ASP Chi-restraints excluded: chain SB residue 126 THR Chi-restraints excluded: chain SB residue 171 ILE Chi-restraints excluded: chain SB residue 194 ASN Chi-restraints excluded: chain SC residue 111 VAL Chi-restraints excluded: chain SC residue 181 SER Chi-restraints excluded: chain SE residue 21 ASP Chi-restraints excluded: chain SE residue 90 ILE Chi-restraints excluded: chain SE residue 126 VAL Chi-restraints excluded: chain SE residue 164 LEU Chi-restraints excluded: chain SE residue 181 VAL Chi-restraints excluded: chain SE residue 206 ASP Chi-restraints excluded: chain SE residue 223 ASN Chi-restraints excluded: chain SE residue 227 VAL Chi-restraints excluded: chain SG residue 15 THR Chi-restraints excluded: chain SG residue 37 ASP Chi-restraints excluded: chain SG residue 67 VAL Chi-restraints excluded: chain SG residue 69 LEU Chi-restraints excluded: chain SG residue 129 VAL Chi-restraints excluded: chain SG residue 153 VAL Chi-restraints excluded: chain SG residue 170 THR Chi-restraints excluded: chain SH residue 73 VAL Chi-restraints excluded: chain SH residue 136 VAL Chi-restraints excluded: chain SI residue 14 THR Chi-restraints excluded: chain SI residue 29 LEU Chi-restraints excluded: chain SI residue 36 THR Chi-restraints excluded: chain SI residue 196 LEU Chi-restraints excluded: chain SJ residue 61 THR Chi-restraints excluded: chain SJ residue 77 ILE Chi-restraints excluded: chain SJ residue 143 ILE Chi-restraints excluded: chain SJ residue 161 THR Chi-restraints excluded: chain SL residue 74 THR Chi-restraints excluded: chain SL residue 76 VAL Chi-restraints excluded: chain SL residue 131 ILE Chi-restraints excluded: chain SN residue 46 THR Chi-restraints excluded: chain SN residue 67 THR Chi-restraints excluded: chain SN residue 87 ASP Chi-restraints excluded: chain SN residue 103 GLU Chi-restraints excluded: chain SN residue 131 THR Chi-restraints excluded: chain SN residue 145 THR Chi-restraints excluded: chain SO residue 83 ILE Chi-restraints excluded: chain SO residue 110 LEU Chi-restraints excluded: chain SO residue 119 THR Chi-restraints excluded: chain SO residue 124 ASP Chi-restraints excluded: chain SW residue 104 LEU Chi-restraints excluded: chain SW residue 107 SER Chi-restraints excluded: chain SX residue 99 ASN Chi-restraints excluded: chain SX residue 117 ILE Chi-restraints excluded: chain SX residue 130 VAL Chi-restraints excluded: chain SX residue 132 LEU Chi-restraints excluded: chain SY residue 48 TYR Chi-restraints excluded: chain SY residue 74 LEU Chi-restraints excluded: chain SY residue 104 SER Chi-restraints excluded: chain Sb residue 23 THR Chi-restraints excluded: chain Se residue 29 LYS Chi-restraints excluded: chain Se residue 39 LEU Chi-restraints excluded: chain Se residue 42 ARG Chi-restraints excluded: chain CA residue 124 LEU Chi-restraints excluded: chain CA residue 259 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 349 optimal weight: 9.9990 chunk 40 optimal weight: 6.9990 chunk 206 optimal weight: 3.9990 chunk 264 optimal weight: 3.9990 chunk 205 optimal weight: 2.9990 chunk 305 optimal weight: 3.9990 chunk 202 optimal weight: 3.9990 chunk 361 optimal weight: 5.9990 chunk 226 optimal weight: 6.9990 chunk 220 optimal weight: 0.6980 chunk 166 optimal weight: 0.8980 overall best weight: 2.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** SB 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SB 177 GLN ** SC 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SE 130 GLN SE 157 ASN SG 197 ASN SH 89 HIS SI 20 GLN ** SI 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** SL 21 ASN SW 15 ASN ** Se 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 218 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8307 moved from start: 0.1617 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.067 49814 Z= 0.285 Angle : 0.635 9.346 73043 Z= 0.324 Chirality : 0.039 0.347 9192 Planarity : 0.005 0.109 4828 Dihedral : 22.534 179.996 21271 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 10.32 Ramachandran Plot: Outliers : 0.12 % Allowed : 9.16 % Favored : 90.73 % Rotamer: Outliers : 3.62 % Allowed : 17.89 % Favored : 78.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % Cis-general : 0.08 % Twisted Proline : 0.90 % Twisted General : 0.08 % 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: -1.07 (0.17), residues: 2599 helix: 0.96 (0.18), residues: 880 sheet: -0.82 (0.23), residues: 508 loop : -1.98 (0.17), residues: 1211 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRPCA 113 HIS 0.004 0.001 HISCA 197 PHE 0.019 0.002 PHESX 86 TYR 0.022 0.001 TYRSJ 114 ARG 0.005 0.000 ARGSE 59 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 476 residues out of total 2236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 395 time to evaluate : 3.434 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: SC 181 SER cc_start: 0.8490 (OUTLIER) cc_final: 0.8139 (m) REVERT: SE 66 MET cc_start: 0.8600 (tpp) cc_final: 0.8280 (tpp) REVERT: SH 142 TYR cc_start: 0.8640 (m-80) cc_final: 0.8416 (m-80) REVERT: SI 29 LEU cc_start: 0.8446 (OUTLIER) cc_final: 0.7778 (pt) REVERT: SI 140 GLU cc_start: 0.7851 (mp0) cc_final: 0.7610 (mp0) REVERT: SN 87 ASP cc_start: 0.9032 (OUTLIER) cc_final: 0.8801 (p0) REVERT: SX 139 LYS cc_start: 0.8084 (mtpt) cc_final: 0.7684 (mtpt) outliers start: 81 outliers final: 66 residues processed: 441 average time/residue: 0.6170 time to fit residues: 442.6141 Evaluate side-chains 457 residues out of total 2236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 388 time to evaluate : 3.536 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain SB residue 43 VAL Chi-restraints excluded: chain SB residue 78 ASP Chi-restraints excluded: chain SB residue 108 ASP Chi-restraints excluded: chain SB residue 126 THR Chi-restraints excluded: chain SB residue 171 ILE Chi-restraints excluded: chain SB residue 194 ASN Chi-restraints excluded: chain SC residue 111 VAL Chi-restraints excluded: chain SC residue 117 THR Chi-restraints excluded: chain SC residue 181 SER Chi-restraints excluded: chain SE residue 21 ASP Chi-restraints excluded: chain SE residue 90 ILE Chi-restraints excluded: chain SE residue 126 VAL Chi-restraints excluded: chain SE residue 164 LEU Chi-restraints excluded: chain SE residue 181 VAL Chi-restraints excluded: chain SE residue 206 ASP Chi-restraints excluded: chain SE residue 223 ASN Chi-restraints excluded: chain SE residue 227 VAL Chi-restraints excluded: chain SG residue 15 THR Chi-restraints excluded: chain SG residue 22 HIS Chi-restraints excluded: chain SG residue 37 ASP Chi-restraints excluded: chain SG residue 67 VAL Chi-restraints excluded: chain SG residue 69 LEU Chi-restraints excluded: chain SG residue 97 VAL Chi-restraints excluded: chain SG residue 129 VAL Chi-restraints excluded: chain SG residue 153 VAL Chi-restraints excluded: chain SG residue 170 THR Chi-restraints excluded: chain SH residue 73 VAL Chi-restraints excluded: chain SH residue 136 VAL Chi-restraints excluded: chain SI residue 14 THR Chi-restraints excluded: chain SI residue 29 LEU Chi-restraints excluded: chain SI residue 36 THR Chi-restraints excluded: chain SI residue 196 LEU Chi-restraints excluded: chain SJ residue 61 THR Chi-restraints excluded: chain SJ residue 77 ILE Chi-restraints excluded: chain SJ residue 113 VAL Chi-restraints excluded: chain SJ residue 130 THR Chi-restraints excluded: chain SJ residue 143 ILE Chi-restraints excluded: chain SJ residue 161 THR Chi-restraints excluded: chain SL residue 74 THR Chi-restraints excluded: chain SL residue 76 VAL Chi-restraints excluded: chain SL residue 131 ILE Chi-restraints excluded: chain SN residue 46 THR Chi-restraints excluded: chain SN residue 67 THR Chi-restraints excluded: chain SN residue 87 ASP Chi-restraints excluded: chain SN residue 103 GLU Chi-restraints excluded: chain SN residue 131 THR Chi-restraints excluded: chain SN residue 145 THR Chi-restraints excluded: chain SO residue 83 ILE Chi-restraints excluded: chain SO residue 108 SER Chi-restraints excluded: chain SO residue 110 LEU Chi-restraints excluded: chain SO residue 119 THR Chi-restraints excluded: chain SO residue 124 ASP Chi-restraints excluded: chain SW residue 104 LEU Chi-restraints excluded: chain SW residue 107 SER Chi-restraints excluded: chain SX residue 93 LEU Chi-restraints excluded: chain SX residue 99 ASN Chi-restraints excluded: chain SX residue 117 ILE Chi-restraints excluded: chain SX residue 130 VAL Chi-restraints excluded: chain SX residue 132 LEU Chi-restraints excluded: chain SY residue 14 SER Chi-restraints excluded: chain SY residue 48 TYR Chi-restraints excluded: chain SY residue 74 LEU Chi-restraints excluded: chain SY residue 104 SER Chi-restraints excluded: chain Sb residue 23 THR Chi-restraints excluded: chain Se residue 29 LYS Chi-restraints excluded: chain Se residue 39 LEU Chi-restraints excluded: chain Se residue 42 ARG Chi-restraints excluded: chain CA residue 124 LEU Chi-restraints excluded: chain CA residue 259 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 223 optimal weight: 0.9980 chunk 144 optimal weight: 0.0370 chunk 215 optimal weight: 4.9990 chunk 108 optimal weight: 30.0000 chunk 71 optimal weight: 7.9990 chunk 70 optimal weight: 10.0000 chunk 229 optimal weight: 0.7980 chunk 246 optimal weight: 4.9990 chunk 178 optimal weight: 7.9990 chunk 33 optimal weight: 4.9990 chunk 284 optimal weight: 3.9990 overall best weight: 2.1662 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** SB 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SB 177 GLN ** SC 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SE 130 GLN SE 157 ASN SH 89 HIS ** SI 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** SL 21 ASN SW 15 ASN ** Se 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8295 moved from start: 0.1656 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 49814 Z= 0.252 Angle : 0.619 9.306 73043 Z= 0.316 Chirality : 0.038 0.344 9192 Planarity : 0.005 0.113 4828 Dihedral : 22.517 179.743 21271 Min Nonbonded Distance : 2.054 Molprobity Statistics. All-atom Clashscore : 10.37 Ramachandran Plot: Outliers : 0.12 % Allowed : 8.77 % Favored : 91.11 % Rotamer: Outliers : 3.53 % Allowed : 18.20 % Favored : 78.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % Cis-general : 0.08 % Twisted Proline : 0.90 % Twisted General : 0.08 % 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: -1.01 (0.17), residues: 2599 helix: 1.04 (0.18), residues: 877 sheet: -0.80 (0.23), residues: 508 loop : -1.94 (0.17), residues: 1214 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRPCA 113 HIS 0.004 0.001 HISCA 197 PHE 0.020 0.002 PHESX 86 TYR 0.026 0.002 TYRSC 143 ARG 0.005 0.000 ARGSE 59 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 477 residues out of total 2236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 398 time to evaluate : 3.298 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: SC 181 SER cc_start: 0.8485 (OUTLIER) cc_final: 0.8135 (m) REVERT: SE 66 MET cc_start: 0.8619 (tpp) cc_final: 0.8309 (tpp) REVERT: SH 142 TYR cc_start: 0.8628 (m-80) cc_final: 0.8411 (m-80) REVERT: SI 29 LEU cc_start: 0.8466 (OUTLIER) cc_final: 0.7812 (pt) REVERT: SI 138 ASN cc_start: 0.7851 (OUTLIER) cc_final: 0.7401 (m-40) REVERT: SI 142 LYS cc_start: 0.9085 (ttmt) cc_final: 0.8784 (tttt) REVERT: SL 58 CYS cc_start: 0.8109 (t) cc_final: 0.7796 (m) REVERT: SN 87 ASP cc_start: 0.9021 (OUTLIER) cc_final: 0.8786 (p0) REVERT: SX 139 LYS cc_start: 0.8076 (mtpt) cc_final: 0.7686 (mtpt) outliers start: 79 outliers final: 63 residues processed: 444 average time/residue: 0.6064 time to fit residues: 438.2017 Evaluate side-chains 457 residues out of total 2236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 67 poor density : 390 time to evaluate : 3.406 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain SB residue 43 VAL Chi-restraints excluded: chain SB residue 78 ASP Chi-restraints excluded: chain SB residue 108 ASP Chi-restraints excluded: chain SB residue 126 THR Chi-restraints excluded: chain SB residue 171 ILE Chi-restraints excluded: chain SB residue 194 ASN Chi-restraints excluded: chain SC residue 111 VAL Chi-restraints excluded: chain SC residue 181 SER Chi-restraints excluded: chain SE residue 21 ASP Chi-restraints excluded: chain SE residue 90 ILE Chi-restraints excluded: chain SE residue 126 VAL Chi-restraints excluded: chain SE residue 157 ASN Chi-restraints excluded: chain SE residue 164 LEU Chi-restraints excluded: chain SE residue 181 VAL Chi-restraints excluded: chain SE residue 206 ASP Chi-restraints excluded: chain SE residue 223 ASN Chi-restraints excluded: chain SE residue 227 VAL Chi-restraints excluded: chain SG residue 15 THR Chi-restraints excluded: chain SG residue 37 ASP Chi-restraints excluded: chain SG residue 67 VAL Chi-restraints excluded: chain SG residue 69 LEU Chi-restraints excluded: chain SG residue 97 VAL Chi-restraints excluded: chain SG residue 129 VAL Chi-restraints excluded: chain SG residue 153 VAL Chi-restraints excluded: chain SG residue 170 THR Chi-restraints excluded: chain SH residue 10 SER Chi-restraints excluded: chain SH residue 73 VAL Chi-restraints excluded: chain SH residue 117 THR Chi-restraints excluded: chain SH residue 136 VAL Chi-restraints excluded: chain SI residue 14 THR Chi-restraints excluded: chain SI residue 29 LEU Chi-restraints excluded: chain SI residue 36 THR Chi-restraints excluded: chain SI residue 138 ASN Chi-restraints excluded: chain SI residue 196 LEU Chi-restraints excluded: chain SJ residue 61 THR Chi-restraints excluded: chain SJ residue 77 ILE Chi-restraints excluded: chain SJ residue 143 ILE Chi-restraints excluded: chain SJ residue 161 THR Chi-restraints excluded: chain SL residue 74 THR Chi-restraints excluded: chain SL residue 76 VAL Chi-restraints excluded: chain SL residue 131 ILE Chi-restraints excluded: chain SN residue 46 THR Chi-restraints excluded: chain SN residue 67 THR Chi-restraints excluded: chain SN residue 87 ASP Chi-restraints excluded: chain SN residue 103 GLU Chi-restraints excluded: chain SN residue 145 THR Chi-restraints excluded: chain SO residue 83 ILE Chi-restraints excluded: chain SO residue 110 LEU Chi-restraints excluded: chain SO residue 119 THR Chi-restraints excluded: chain SO residue 124 ASP Chi-restraints excluded: chain SW residue 2 THR Chi-restraints excluded: chain SW residue 104 LEU Chi-restraints excluded: chain SW residue 107 SER Chi-restraints excluded: chain SX residue 93 LEU Chi-restraints excluded: chain SX residue 99 ASN Chi-restraints excluded: chain SX residue 117 ILE Chi-restraints excluded: chain SX residue 130 VAL Chi-restraints excluded: chain SX residue 132 LEU Chi-restraints excluded: chain SY residue 14 SER Chi-restraints excluded: chain SY residue 48 TYR Chi-restraints excluded: chain SY residue 74 LEU Chi-restraints excluded: chain SY residue 104 SER Chi-restraints excluded: chain Sb residue 23 THR Chi-restraints excluded: chain Se residue 29 LYS Chi-restraints excluded: chain Se residue 39 LEU Chi-restraints excluded: chain CA residue 124 LEU Chi-restraints excluded: chain CA residue 259 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 328 optimal weight: 0.8980 chunk 346 optimal weight: 0.3980 chunk 315 optimal weight: 0.9980 chunk 336 optimal weight: 5.9990 chunk 202 optimal weight: 1.9990 chunk 146 optimal weight: 10.0000 chunk 264 optimal weight: 0.9990 chunk 103 optimal weight: 4.9990 chunk 304 optimal weight: 5.9990 chunk 318 optimal weight: 1.9990 chunk 335 optimal weight: 0.0270 overall best weight: 0.6640 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** SB 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SB 177 GLN SC 89 GLN SE 130 GLN SE 157 ASN SG 197 ASN SH 89 HIS SI 88 ASN SI 111 GLN SL 21 ASN ** SL 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** SO 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** SW 15 ASN ** SW 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Se 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8221 moved from start: 0.1716 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.053 49814 Z= 0.139 Angle : 0.568 8.942 73043 Z= 0.291 Chirality : 0.035 0.322 9192 Planarity : 0.005 0.114 4828 Dihedral : 22.488 179.057 21271 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 10.03 Ramachandran Plot: Outliers : 0.12 % Allowed : 8.20 % Favored : 91.69 % Rotamer: Outliers : 3.04 % Allowed : 19.05 % Favored : 77.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % Cis-general : 0.08 % Twisted Proline : 0.90 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.79 (0.17), residues: 2599 helix: 1.29 (0.18), residues: 865 sheet: -0.70 (0.23), residues: 509 loop : -1.82 (0.17), residues: 1225 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRPCA 113 HIS 0.005 0.001 HISSJ 123 PHE 0.021 0.001 PHESX 86 TYR 0.028 0.001 TYRSC 143 ARG 0.007 0.000 ARGSI 141 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 482 residues out of total 2236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 414 time to evaluate : 3.548 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: SC 181 SER cc_start: 0.8471 (OUTLIER) cc_final: 0.8140 (m) REVERT: SE 66 MET cc_start: 0.8534 (tpp) cc_final: 0.8238 (tpp) REVERT: SI 29 LEU cc_start: 0.8300 (OUTLIER) cc_final: 0.7689 (pt) REVERT: SI 141 ARG cc_start: 0.8551 (ptt-90) cc_final: 0.8343 (ptt-90) REVERT: SL 58 CYS cc_start: 0.8064 (t) cc_final: 0.7819 (m) REVERT: Sb 79 PHE cc_start: 0.8363 (p90) cc_final: 0.7967 (p90) REVERT: Se 39 LEU cc_start: 0.8522 (OUTLIER) cc_final: 0.8093 (mt) REVERT: CB 249 LYS cc_start: 0.8609 (mmtt) cc_final: 0.8363 (mmtt) outliers start: 68 outliers final: 46 residues processed: 449 average time/residue: 0.6405 time to fit residues: 465.9732 Evaluate side-chains 443 residues out of total 2236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 394 time to evaluate : 3.219 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain SB residue 43 VAL Chi-restraints excluded: chain SB residue 108 ASP Chi-restraints excluded: chain SB residue 126 THR Chi-restraints excluded: chain SB residue 171 ILE Chi-restraints excluded: chain SB residue 194 ASN Chi-restraints excluded: chain SC residue 111 VAL Chi-restraints excluded: chain SC residue 181 SER Chi-restraints excluded: chain SE residue 21 ASP Chi-restraints excluded: chain SE residue 90 ILE Chi-restraints excluded: chain SE residue 126 VAL Chi-restraints excluded: chain SE residue 140 VAL Chi-restraints excluded: chain SE residue 153 ASN Chi-restraints excluded: chain SE residue 157 ASN Chi-restraints excluded: chain SE residue 181 VAL Chi-restraints excluded: chain SE residue 227 VAL Chi-restraints excluded: chain SG residue 15 THR Chi-restraints excluded: chain SG residue 37 ASP Chi-restraints excluded: chain SG residue 67 VAL Chi-restraints excluded: chain SG residue 129 VAL Chi-restraints excluded: chain SG residue 153 VAL Chi-restraints excluded: chain SG residue 170 THR Chi-restraints excluded: chain SG residue 212 LEU Chi-restraints excluded: chain SH residue 10 SER Chi-restraints excluded: chain SH residue 73 VAL Chi-restraints excluded: chain SH residue 117 THR Chi-restraints excluded: chain SI residue 29 LEU Chi-restraints excluded: chain SI residue 36 THR Chi-restraints excluded: chain SI residue 196 LEU Chi-restraints excluded: chain SJ residue 77 ILE Chi-restraints excluded: chain SJ residue 161 THR Chi-restraints excluded: chain SL residue 74 THR Chi-restraints excluded: chain SN residue 46 THR Chi-restraints excluded: chain SN residue 67 THR Chi-restraints excluded: chain SN residue 103 GLU Chi-restraints excluded: chain SN residue 145 THR Chi-restraints excluded: chain SO residue 83 ILE Chi-restraints excluded: chain SW residue 104 LEU Chi-restraints excluded: chain SW residue 107 SER Chi-restraints excluded: chain SX residue 93 LEU Chi-restraints excluded: chain SX residue 99 ASN Chi-restraints excluded: chain SX residue 117 ILE Chi-restraints excluded: chain SX residue 130 VAL Chi-restraints excluded: chain SY residue 14 SER Chi-restraints excluded: chain SY residue 48 TYR Chi-restraints excluded: chain SY residue 74 LEU Chi-restraints excluded: chain SY residue 104 SER Chi-restraints excluded: chain Se residue 29 LYS Chi-restraints excluded: chain Se residue 39 LEU Chi-restraints excluded: chain CA residue 259 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 221 optimal weight: 2.9990 chunk 356 optimal weight: 0.0770 chunk 217 optimal weight: 20.0000 chunk 168 optimal weight: 0.9990 chunk 247 optimal weight: 0.9980 chunk 373 optimal weight: 2.9990 chunk 343 optimal weight: 3.9990 chunk 297 optimal weight: 3.9990 chunk 30 optimal weight: 5.9990 chunk 229 optimal weight: 0.5980 chunk 182 optimal weight: 0.7980 overall best weight: 0.6940 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** SB 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SB 177 GLN SC 89 GLN SE 130 GLN SE 157 ASN SG 197 ASN SH 89 HIS ** SI 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** SL 21 ASN ** SL 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** SO 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** SW 15 ASN ** SW 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Se 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 218 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8210 moved from start: 0.1808 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.053 49814 Z= 0.141 Angle : 0.557 8.762 73043 Z= 0.284 Chirality : 0.034 0.322 9192 Planarity : 0.005 0.113 4828 Dihedral : 22.390 178.656 21271 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 9.67 Ramachandran Plot: Outliers : 0.12 % Allowed : 7.96 % Favored : 91.92 % Rotamer: Outliers : 2.42 % Allowed : 20.26 % Favored : 77.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % Cis-general : 0.08 % Twisted Proline : 0.90 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.66 (0.17), residues: 2599 helix: 1.39 (0.18), residues: 864 sheet: -0.59 (0.23), residues: 503 loop : -1.76 (0.17), residues: 1232 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRPCA 113 HIS 0.004 0.001 HISSJ 123 PHE 0.021 0.001 PHESX 86 TYR 0.024 0.001 TYRSC 143 ARG 0.019 0.000 ARGSC 95 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5198 Ramachandran restraints generated. 2599 Oldfield, 0 Emsley, 2599 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 458 residues out of total 2236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 404 time to evaluate : 3.413 Fit side-chains revert: symmetry clash REVERT: SC 181 SER cc_start: 0.8484 (OUTLIER) cc_final: 0.8156 (m) REVERT: SE 66 MET cc_start: 0.8426 (tpp) cc_final: 0.8184 (tpp) REVERT: SI 29 LEU cc_start: 0.8322 (OUTLIER) cc_final: 0.7713 (pt) REVERT: SI 141 ARG cc_start: 0.8556 (ptt-90) cc_final: 0.8311 (ptt-90) REVERT: SL 58 CYS cc_start: 0.8097 (t) cc_final: 0.7822 (m) REVERT: SX 139 LYS cc_start: 0.7999 (mtpt) cc_final: 0.7638 (mtpt) REVERT: Sb 26 GLN cc_start: 0.8544 (pt0) cc_final: 0.8079 (pt0) REVERT: Sb 79 PHE cc_start: 0.8388 (p90) cc_final: 0.8085 (p90) REVERT: Se 39 LEU cc_start: 0.8475 (OUTLIER) cc_final: 0.7983 (mt) REVERT: CA 269 ARG cc_start: 0.6869 (ptm160) cc_final: 0.6596 (ptt90) REVERT: CB 249 LYS cc_start: 0.8565 (mmtt) cc_final: 0.7295 (tttt) outliers start: 54 outliers final: 45 residues processed: 433 average time/residue: 0.6223 time to fit residues: 436.6250 Evaluate side-chains 443 residues out of total 2236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 395 time to evaluate : 3.359 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain SB residue 43 VAL Chi-restraints excluded: chain SB residue 108 ASP Chi-restraints excluded: chain SB residue 126 THR Chi-restraints excluded: chain SB residue 171 ILE Chi-restraints excluded: chain SB residue 194 ASN Chi-restraints excluded: chain SC residue 111 VAL Chi-restraints excluded: chain SC residue 181 SER Chi-restraints excluded: chain SE residue 21 ASP Chi-restraints excluded: chain SE residue 90 ILE Chi-restraints excluded: chain SE residue 126 VAL Chi-restraints excluded: chain SE residue 140 VAL Chi-restraints excluded: chain SE residue 157 ASN Chi-restraints excluded: chain SE residue 181 VAL Chi-restraints excluded: chain SE residue 227 VAL Chi-restraints excluded: chain SG residue 15 THR Chi-restraints excluded: chain SG residue 37 ASP Chi-restraints excluded: chain SG residue 67 VAL Chi-restraints excluded: chain SG residue 97 VAL Chi-restraints excluded: chain SG residue 129 VAL Chi-restraints excluded: chain SG residue 153 VAL Chi-restraints excluded: chain SG residue 170 THR Chi-restraints excluded: chain SG residue 212 LEU Chi-restraints excluded: chain SH residue 73 VAL Chi-restraints excluded: chain SH residue 117 THR Chi-restraints excluded: chain SI residue 29 LEU Chi-restraints excluded: chain SI residue 36 THR Chi-restraints excluded: chain SI residue 196 LEU Chi-restraints excluded: chain SJ residue 77 ILE Chi-restraints excluded: chain SJ residue 161 THR Chi-restraints excluded: chain SL residue 74 THR Chi-restraints excluded: chain SN residue 46 THR Chi-restraints excluded: chain SN residue 67 THR Chi-restraints excluded: chain SN residue 145 THR Chi-restraints excluded: chain SO residue 83 ILE Chi-restraints excluded: chain SW residue 104 LEU Chi-restraints excluded: chain SW residue 107 SER Chi-restraints excluded: chain SX residue 93 LEU Chi-restraints excluded: chain SX residue 99 ASN Chi-restraints excluded: chain SX residue 117 ILE Chi-restraints excluded: chain SX residue 130 VAL Chi-restraints excluded: chain SY residue 14 SER Chi-restraints excluded: chain SY residue 48 TYR Chi-restraints excluded: chain SY residue 74 LEU Chi-restraints excluded: chain SY residue 104 SER Chi-restraints excluded: chain Se residue 29 LYS Chi-restraints excluded: chain Se residue 39 LEU Chi-restraints excluded: chain CA residue 259 VAL Chi-restraints excluded: chain CB residue 251 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 236 optimal weight: 6.9990 chunk 316 optimal weight: 0.8980 chunk 91 optimal weight: 6.9990 chunk 274 optimal weight: 0.0060 chunk 43 optimal weight: 5.9990 chunk 82 optimal weight: 10.0000 chunk 297 optimal weight: 3.9990 chunk 124 optimal weight: 2.9990 chunk 305 optimal weight: 2.9990 chunk 37 optimal weight: 4.9990 chunk 54 optimal weight: 10.0000 overall best weight: 2.1802 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** SB 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SB 177 GLN SE 157 ASN SG 197 ASN SH 89 HIS ** SI 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** SL 21 ASN ** SL 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** SW 15 ASN ** SW 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Se 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3762 r_free = 0.3762 target = 0.128342 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3114 r_free = 0.3114 target = 0.088232 restraints weight = 87717.094| |-----------------------------------------------------------------------------| r_work (start): 0.3056 rms_B_bonded: 1.48 r_work: 0.2823 rms_B_bonded: 3.28 restraints_weight: 0.5000 r_work (final): 0.2823 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8503 moved from start: 0.1759 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 49814 Z= 0.255 Angle : 0.611 8.618 73043 Z= 0.311 Chirality : 0.037 0.339 9192 Planarity : 0.005 0.111 4828 Dihedral : 22.365 179.774 21271 Min Nonbonded Distance : 2.048 Molprobity Statistics. All-atom Clashscore : 10.13 Ramachandran Plot: Outliers : 0.15 % Allowed : 8.85 % Favored : 91.00 % Rotamer: Outliers : 2.50 % Allowed : 19.77 % Favored : 77.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % Cis-general : 0.08 % Twisted Proline : 0.90 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.73 (0.17), residues: 2599 helix: 1.35 (0.18), residues: 866 sheet: -0.71 (0.23), residues: 520 loop : -1.79 (0.17), residues: 1213 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRPCA 113 HIS 0.004 0.001 HISCA 197 PHE 0.022 0.002 PHESX 86 TYR 0.028 0.002 TYRSJ 19 ARG 0.016 0.000 ARGSC 95 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 9494.36 seconds wall clock time: 174 minutes 4.09 seconds (10444.09 seconds total)