Starting phenix.real_space_refine on Sat Mar 7 13:11:32 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7wto_32793/03_2026/7wto_32793.cif Found real_map, /net/cci-nas-00/data/ceres_data/7wto_32793/03_2026/7wto_32793.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/7wto_32793/03_2026/7wto_32793.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7wto_32793/03_2026/7wto_32793.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/7wto_32793/03_2026/7wto_32793.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7wto_32793/03_2026/7wto_32793.map" } resolution = 3.5 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= 0.007 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 36 5.16 5 C 23398 2.51 5 N 8131 2.21 5 O 11724 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 65 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 44490 Number of models: 1 Model: "" Number of chains: 17 Chain: "C2" Number of atoms: 25592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1200, 25592 Classifications: {'RNA': 1200} Modifications used: {'rna2p_pur': 100, 'rna2p_pyr': 86, 'rna3p_pur': 548, 'rna3p_pyr': 466} Link IDs: {'rna2p': 186, 'rna3p': 1013} 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: "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: "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: 9.83, per 1000 atoms: 0.22 Number of scatterers: 44490 At special positions: 0 Unit cell: (167.322, 225.567, 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 36 16.00 P 1200 15.00 O 11724 8.00 N 8131 7.00 C 23398 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 - 3.00 Amino acid : True - 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: 3.81 Conformation dependent library (CDL) restraints added in 1.4 seconds 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4422 Finding SS restraints... Secondary structure from input PDB file: 78 helices and 25 sheets defined 35.3% alpha, 17.9% beta 398 base pairs and 630 stacking pairs defined. Time for finding SS restraints: 6.79 Creating SS restraints... Processing helix chain 'SB' and resid 22 through 26 Processing helix chain 'SB' and resid 70 through 75 Processing helix chain 'SB' and resid 76 through 80 removed outlier: 3.953A pdb=" N HISSB 79 " --> pdb=" O SERSB 76 " (cutoff:3.500A) Processing helix chain 'SB' and resid 106 through 114 Processing helix chain 'SB' and resid 157 through 178 removed outlier: 3.910A pdb=" N GLYSB 178 " --> pdb=" O LYSSB 174 " (cutoff:3.500A) Processing helix chain 'SB' and resid 180 through 189 Processing helix chain 'SB' and resid 191 through 202 removed outlier: 4.010A pdb=" N LYSSB 195 " --> pdb=" O GLUSB 191 " (cutoff:3.500A) Processing helix chain 'SB' and resid 224 through 232 removed outlier: 3.808A pdb=" N LEUSB 228 " --> pdb=" O ASPSB 224 " (cutoff:3.500A) Processing helix chain 'SE' and resid 15 through 19 Processing helix chain 'SE' and resid 37 through 41 removed outlier: 3.536A pdb=" N SERSE 41 " --> pdb=" O LEUSE 38 " (cutoff:3.500A) Processing helix chain 'SE' and resid 44 through 50 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 259 Processing helix chain 'SG' and resid 21 through 25 removed outlier: 3.503A pdb=" N ARGSG 25 " --> pdb=" O HISSG 22 " (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 216 Processing helix chain 'SH' and resid 14 through 29 Processing helix chain 'SH' and resid 31 through 39 removed outlier: 3.662A pdb=" N ARGSH 39 " --> pdb=" O LYSSH 35 " (cutoff:3.500A) Processing helix chain 'SH' and resid 66 through 74 removed outlier: 4.135A 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 113 through 116 Processing helix chain 'SH' and resid 117 through 130 removed outlier: 3.759A pdb=" N VALSH 121 " --> pdb=" O THRSH 117 " (cutoff:3.500A) removed outlier: 3.629A 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 25 through 27 No H-bonds generated for 'chain 'SI' and resid 25 through 27' Processing helix chain 'SI' and resid 49 through 51 No H-bonds generated for 'chain 'SI' and resid 49 through 51' Processing helix chain 'SI' and resid 88 through 93 removed outlier: 3.960A pdb=" N ARGSI 92 " --> pdb=" O ASNSI 88 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THRSI 93 " --> pdb=" O GLUSI 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'SI' and resid 88 through 93' Processing helix chain 'SI' and resid 106 through 117 Processing helix chain 'SI' and resid 136 through 146 removed outlier: 3.935A pdb=" N GLUSI 140 " --> pdb=" O SERSI 136 " (cutoff:3.500A) Processing helix chain 'SI' and resid 153 through 163 removed outlier: 3.558A pdb=" N GLUSI 157 " --> pdb=" O GLUSI 153 " (cutoff:3.500A) Processing helix chain 'SI' and resid 172 through 177 Processing helix chain 'SI' and resid 185 through 200 removed outlier: 3.728A pdb=" N LEUSI 189 " --> pdb=" O GLUSI 185 " (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 84 Processing helix chain 'SJ' and resid 92 through 97 Processing helix chain 'SJ' and resid 100 through 106 removed outlier: 3.759A pdb=" N PHESJ 104 " --> pdb=" O LYSSJ 100 " (cutoff:3.500A) Processing helix chain 'SJ' and resid 108 through 116 Processing helix chain 'SJ' and resid 121 through 131 removed outlier: 3.717A pdb=" N GLNSJ 131 " --> pdb=" O VALSJ 127 " (cutoff:3.500A) 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 50 removed outlier: 3.827A 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 68 removed outlier: 3.729A 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: 4.039A 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: 3.611A pdb=" N GLNSO 99 " --> pdb=" O GLYSO 95 " (cutoff:3.500A) Processing helix chain 'SW' and resid 5 through 21 removed outlier: 3.591A pdb=" N ASPSW 9 " --> pdb=" O SERSW 5 " (cutoff:3.500A) Processing helix chain 'SW' and resid 31 through 44 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 119 Processing helix chain 'SX' and resid 11 through 25 removed outlier: 3.855A pdb=" N LEUSX 15 " --> pdb=" O SERSX 11 " (cutoff:3.500A) Processing helix chain 'SX' and resid 27 through 33 Processing helix chain 'SX' and resid 35 through 40 removed outlier: 3.687A 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: 4.108A 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 79 through 86 Processing helix chain 'SY' and resid 87 through 94 Processing helix chain 'SY' and resid 104 through 116 Processing helix chain 'SY' and resid 122 through 135 removed outlier: 4.097A pdb=" N ASPSY 135 " --> pdb=" O ARGSY 131 " (cutoff:3.500A) Processing helix chain 'Se' and resid 32 through 44 Processing helix chain 'CA' and resid 102 through 104 No H-bonds generated for 'chain 'CA' and resid 102 through 104' Processing helix chain 'CA' and resid 105 through 112 Processing helix chain 'CA' and resid 112 through 123 Proline residue: CA 118 - end of helix Processing helix chain 'CA' and resid 148 through 163 removed outlier: 3.879A 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 Processing helix chain 'CA' and resid 210 through 220 Processing helix chain 'CA' and resid 236 through 253 removed outlier: 3.692A pdb=" N GLYCA 253 " --> pdb=" O SERCA 249 " (cutoff:3.500A) Processing helix chain 'CA' and resid 255 through 272 removed outlier: 3.682A pdb=" N VALCA 259 " --> pdb=" O PROCA 255 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLUCA 272 " --> pdb=" O SERCA 268 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'SB' and resid 42 through 48 removed outlier: 8.331A pdb=" N LEUSB 96 " --> pdb=" O TRPSB 29 " (cutoff:3.500A) removed outlier: 6.437A pdb=" N ASPSB 31 " --> pdb=" O LEUSB 96 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'SB' and resid 66 through 69 removed outlier: 8.444A pdb=" N HISSB 101 " --> pdb=" O LEUSB 217 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N PHESB 105 " --> pdb=" O ARGSB 213 " (cutoff:3.500A) removed outlier: 9.155A pdb=" N ARGSB 213 " --> pdb=" O PHESB 105 " (cutoff:3.500A) removed outlier: 5.149A pdb=" N ASNSB 209 " --> pdb=" O PHESB 142 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N PHESB 142 " --> pdb=" O ASNSB 209 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N PHESB 138 " --> pdb=" O ARGSB 213 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N VALSB 215 " --> pdb=" O ARGSB 136 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARGSB 136 " --> pdb=" O VALSB 215 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N LEUSB 217 " --> pdb=" O VALSB 134 " (cutoff:3.500A) removed outlier: 7.480A pdb=" N VALSB 134 " --> pdb=" O LEUSB 217 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'SE' and resid 42 through 43 Processing sheet with id=AA4, first strand: chain 'SE' and resid 75 through 76 removed outlier: 4.031A pdb=" N ASNSE 98 " --> pdb=" O ILESE 114 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'SE' and resid 102 through 103 removed outlier: 4.335A pdb=" N VALSE 102 " --> pdb=" O ALASE 110 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'SE' and resid 146 through 148 Processing sheet with id=AA7, first strand: chain 'SE' and resid 218 through 221 removed outlier: 3.504A pdb=" N HISSE 197 " --> pdb=" O HISSE 209 " (cutoff:3.500A) removed outlier: 6.139A pdb=" N LYSSE 211 " --> pdb=" O ILESE 195 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N ILESE 195 " --> pdb=" O LYSSE 211 " (cutoff:3.500A) removed outlier: 5.118A pdb=" N LYSSE 179 " --> pdb=" O ILESE 195 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLYSE 229 " --> pdb=" O LEUSE 180 " (cutoff:3.500A) removed outlier: 6.189A pdb=" N TYRSE 182 " --> pdb=" O VALSE 227 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N VALSE 227 " --> pdb=" O TYRSE 182 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'SG' and resid 12 through 17 removed outlier: 6.354A pdb=" N LEUSG 106 " --> pdb=" O ASPSG 57 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N ASPSG 57 " --> pdb=" O LEUSG 106 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N VALSG 108 " --> pdb=" O GLYSG 55 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N GLYSG 55 " --> pdb=" O VALSG 108 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N ALASG 110 " --> pdb=" O SERSG 53 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N VALSG 49 " --> pdb=" O VALSG 114 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'SG' and resid 72 through 76 Processing sheet with id=AB1, first strand: chain 'SG' and resid 160 through 163 Processing sheet with id=AB2, first strand: chain 'SH' and resid 45 through 50 removed outlier: 6.681A pdb=" N LYSSH 56 " --> pdb=" O HISSH 89 " (cutoff:3.500A) removed outlier: 7.995A pdb=" N ILESH 91 " --> pdb=" O LYSSH 56 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N LEUSH 58 " --> pdb=" O ILESH 91 " (cutoff:3.500A) removed outlier: 7.225A pdb=" N LEUSH 93 " --> pdb=" O LEUSH 58 " (cutoff:3.500A) removed outlier: 5.723A pdb=" N ILESH 60 " --> pdb=" O LEUSH 93 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'SH' and resid 181 through 184 removed outlier: 8.149A pdb=" N VALSH 182 " --> pdb=" O LYSSH 148 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N GLNSH 150 " --> pdb=" O VALSH 182 " (cutoff:3.500A) removed outlier: 7.578A pdb=" N GLUSH 184 " --> pdb=" O GLNSH 150 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N VALSH 152 " --> pdb=" O GLUSH 184 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N LYSSH 138 " --> pdb=" O ASPSW 54 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N PHESW 50 " --> pdb=" O TYRSH 142 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'SI' and resid 3 through 4 removed outlier: 3.888A pdb=" N ILESI 3 " --> pdb=" O GLYSI 30 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'SI' and resid 37 through 38 removed outlier: 6.204A pdb=" N LYSSI 37 " --> pdb=" O ILESI 60 " (cutoff:3.500A) removed outlier: 6.511A pdb=" N ARGSI 42 " --> pdb=" O LEUSI 58 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'SI' and resid 72 through 75 removed outlier: 6.938A pdb=" N ASNSI 64 " --> pdb=" O GLYSI 181 " (cutoff:3.500A) removed outlier: 8.091A pdb=" N ILESI 183 " --> pdb=" O ASNSI 64 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N SERSI 66 " --> pdb=" O ILESI 183 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N ILESI 101 " --> pdb=" O VALSI 82 " (cutoff:3.500A) removed outlier: 6.343A pdb=" N ASPSI 105 " --> pdb=" O ILESI 78 " (cutoff:3.500A) removed outlier: 6.579A pdb=" N ILESI 78 " --> pdb=" O ASPSI 105 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'SJ' and resid 139 through 141 Processing sheet with id=AB8, first strand: chain 'SL' and resid 70 through 77 removed outlier: 16.880A pdb=" N LEUSL 71 " --> pdb=" O LEUSL 91 " (cutoff:3.500A) removed outlier: 15.658A pdb=" N LEUSL 91 " --> pdb=" O LEUSL 71 " (cutoff:3.500A) removed outlier: 8.517A pdb=" N GLYSL 73 " --> pdb=" O ALASL 89 " (cutoff:3.500A) removed outlier: 8.299A pdb=" N ALASL 89 " --> pdb=" O GLYSL 73 " (cutoff:3.500A) removed outlier: 5.807A pdb=" N VALSL 75 " --> pdb=" O ARGSL 87 " (cutoff:3.500A) removed outlier: 6.163A pdb=" N ARGSL 87 " --> pdb=" O VALSL 75 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N PHESL 137 " --> pdb=" O PROSL 108 " (cutoff:3.500A) removed outlier: 5.674A pdb=" N VALSL 139 " --> pdb=" O GLYSL 126 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N GLYSL 126 " --> pdb=" O VALSL 139 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N ASPSL 121 " --> pdb=" O VALSL 75 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'SO' and resid 38 through 42 removed outlier: 6.499A pdb=" N GLYSO 15 " --> pdb=" O HISSO 80 " (cutoff:3.500A) removed outlier: 7.963A pdb=" N LYSSO 82 " --> pdb=" O GLYSO 15 " (cutoff:3.500A) removed outlier: 6.048A pdb=" N ALASO 17 " --> pdb=" O LYSSO 82 " (cutoff:3.500A) removed outlier: 7.408A pdb=" N ARGSO 84 " --> pdb=" O ALASO 17 " (cutoff:3.500A) removed outlier: 6.107A pdb=" N ILESO 19 " --> pdb=" O ARGSO 84 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N VALSO 81 " --> pdb=" O GLYSO 113 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'SW' and resid 71 through 74 removed outlier: 5.408A pdb=" N ILESW 125 " --> pdb=" O THRSW 105 " (cutoff:3.500A) removed outlier: 5.121A pdb=" N THRSW 105 " --> pdb=" O ILESW 125 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'SX' and resid 82 through 84 removed outlier: 3.565A pdb=" N CYSSX 71 " --> pdb=" O LEUSX 57 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N GLNSX 75 " --> pdb=" O VALSX 53 " (cutoff:3.500A) removed outlier: 5.398A pdb=" N VALSX 53 " --> pdb=" O GLNSX 75 " (cutoff:3.500A) removed outlier: 6.501A pdb=" N LEUSX 103 " --> pdb=" O VALSX 125 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'SY' and resid 6 through 15 removed outlier: 4.258A pdb=" N VALSY 12 " --> pdb=" O GLNSY 22 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N GLNSY 22 " --> pdb=" O VALSY 12 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N SERSY 14 " --> pdb=" O ARGSY 20 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N ARGSY 20 " --> pdb=" O SERSY 14 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N GLYSY 67 " --> pdb=" O HISSY 29 " (cutoff:3.500A) removed outlier: 7.354A pdb=" N LYSSY 68 " --> pdb=" O THRSY 62 " (cutoff:3.500A) removed outlier: 5.241A pdb=" N THRSY 62 " --> pdb=" O LYSSY 68 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N VALSY 70 " --> pdb=" O PHESY 60 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N PHESY 60 " --> pdb=" O VALSY 70 " (cutoff:3.500A) removed outlier: 6.275A pdb=" N PHESY 72 " --> pdb=" O PHESY 58 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'Sb' and resid 43 through 47 Processing sheet with id=AC5, first strand: chain 'Sb' and resid 64 through 65 Processing sheet with id=AC6, first strand: chain 'CA' and resid 95 through 100 Processing sheet with id=AC7, first strand: chain 'CA' and resid 181 through 186 768 hydrogen bonds defined for protein. 2151 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 954 hydrogen bonds 1478 hydrogen bond angles 0 basepair planarities 398 basepair parallelities 630 stacking parallelities Total time for adding SS restraints: 17.87 Time building geometry restraints manager: 5.26 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: 6539 1.33 - 1.45: 18606 1.45 - 1.57: 20253 1.57 - 1.69: 2390 1.69 - 1.81: 56 Bond restraints: 47844 Sorted by residual: bond pdb=" C GLNSX 63 " pdb=" N PROSX 64 " ideal model delta sigma weight residual 1.334 1.398 -0.065 2.34e-02 1.83e+03 7.60e+00 bond pdb=" C PHESH 131 " pdb=" N PROSH 132 " ideal model delta sigma weight residual 1.330 1.359 -0.029 1.22e-02 6.72e+03 5.64e+00 bond pdb=" C THRSI 107 " pdb=" N PROSI 108 " ideal model delta sigma weight residual 1.335 1.357 -0.022 1.28e-02 6.10e+03 3.02e+00 bond pdb=" C3' UC2 272 " pdb=" O3' UC2 272 " ideal model delta sigma weight residual 1.427 1.452 -0.025 1.50e-02 4.44e+03 2.78e+00 bond pdb=" N ARGSW 68 " pdb=" CA ARGSW 68 " ideal model delta sigma weight residual 1.457 1.478 -0.021 1.29e-02 6.01e+03 2.60e+00 ... (remaining 47839 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.74: 69890 3.74 - 7.47: 456 7.47 - 11.21: 36 11.21 - 14.94: 3 14.94 - 18.68: 1 Bond angle restraints: 70386 Sorted by residual: angle pdb=" C SERSH 30 " pdb=" N SERSH 31 " pdb=" CA SERSH 31 " ideal model delta sigma weight residual 121.70 132.58 -10.88 1.80e+00 3.09e-01 3.65e+01 angle pdb=" CA LEUSG 69 " pdb=" CB LEUSG 69 " pdb=" CG LEUSG 69 " ideal model delta sigma weight residual 116.30 134.98 -18.68 3.50e+00 8.16e-02 2.85e+01 angle pdb=" C LYSSY 49 " pdb=" N ALASY 50 " pdb=" CA ALASY 50 " ideal model delta sigma weight residual 122.08 114.57 7.51 1.53e+00 4.27e-01 2.41e+01 angle pdb=" CA LYSSY 49 " pdb=" CB LYSSY 49 " pdb=" CG LYSSY 49 " ideal model delta sigma weight residual 114.10 123.51 -9.41 2.00e+00 2.50e-01 2.21e+01 angle pdb=" C3' UC2 272 " pdb=" O3' UC2 272 " pdb=" P GC2 273 " ideal model delta sigma weight residual 120.20 127.11 -6.91 1.50e+00 4.44e-01 2.12e+01 ... (remaining 70381 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.92: 27194 35.92 - 71.83: 2749 71.83 - 107.75: 279 107.75 - 143.66: 10 143.66 - 179.58: 17 Dihedral angle restraints: 30249 sinusoidal: 23399 harmonic: 6850 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 180.00 132.57 47.43 0 5.00e+00 4.00e-02 9.00e+01 dihedral pdb=" O4' UC2 767 " pdb=" C1' UC2 767 " pdb=" N1 UC2 767 " pdb=" C2 UC2 767 " ideal model delta sinusoidal sigma weight residual 200.00 28.42 171.58 1 1.50e+01 4.44e-03 8.49e+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 180.00 134.62 45.38 0 5.00e+00 4.00e-02 8.24e+01 ... (remaining 30246 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.063: 7779 0.063 - 0.125: 913 0.125 - 0.188: 153 0.188 - 0.250: 28 0.250 - 0.313: 9 Chirality restraints: 8882 Sorted by residual: chirality pdb=" C1' UC2 861 " pdb=" O4' UC2 861 " pdb=" C2' UC2 861 " pdb=" N1 UC2 861 " both_signs ideal model delta sigma weight residual False 2.47 2.15 0.31 2.00e-01 2.50e+01 2.45e+00 chirality pdb=" C3' UC2 272 " pdb=" C4' UC2 272 " pdb=" O3' UC2 272 " pdb=" C2' UC2 272 " both_signs ideal model delta sigma weight residual False -2.74 -2.46 -0.28 2.00e-01 2.50e+01 2.02e+00 chirality pdb=" CB ILESX 59 " pdb=" CA ILESX 59 " pdb=" CG1 ILESX 59 " pdb=" CG2 ILESX 59 " both_signs ideal model delta sigma weight residual False 2.64 2.36 0.28 2.00e-01 2.50e+01 1.99e+00 ... (remaining 8879 not shown) Planarity restraints: 4494 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' CC2 962 " 0.024 2.00e-02 2.50e+03 3.19e-02 2.28e+01 pdb=" N1 CC2 962 " -0.024 2.00e-02 2.50e+03 pdb=" C2 CC2 962 " -0.075 2.00e-02 2.50e+03 pdb=" O2 CC2 962 " 0.046 2.00e-02 2.50e+03 pdb=" N3 CC2 962 " -0.001 2.00e-02 2.50e+03 pdb=" C4 CC2 962 " 0.000 2.00e-02 2.50e+03 pdb=" N4 CC2 962 " 0.015 2.00e-02 2.50e+03 pdb=" C5 CC2 962 " 0.010 2.00e-02 2.50e+03 pdb=" C6 CC2 962 " 0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' GC2 867 " 0.011 2.00e-02 2.50e+03 2.44e-02 1.79e+01 pdb=" N9 GC2 867 " -0.012 2.00e-02 2.50e+03 pdb=" C8 GC2 867 " -0.004 2.00e-02 2.50e+03 pdb=" N7 GC2 867 " -0.009 2.00e-02 2.50e+03 pdb=" C5 GC2 867 " -0.003 2.00e-02 2.50e+03 pdb=" C6 GC2 867 " 0.008 2.00e-02 2.50e+03 pdb=" O6 GC2 867 " -0.005 2.00e-02 2.50e+03 pdb=" N1 GC2 867 " 0.006 2.00e-02 2.50e+03 pdb=" C2 GC2 867 " 0.064 2.00e-02 2.50e+03 pdb=" N2 GC2 867 " -0.051 2.00e-02 2.50e+03 pdb=" N3 GC2 867 " -0.001 2.00e-02 2.50e+03 pdb=" C4 GC2 867 " -0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' CC2 224 " 0.010 2.00e-02 2.50e+03 2.70e-02 1.64e+01 pdb=" N1 CC2 224 " 0.002 2.00e-02 2.50e+03 pdb=" C2 CC2 224 " -0.067 2.00e-02 2.50e+03 pdb=" O2 CC2 224 " 0.037 2.00e-02 2.50e+03 pdb=" N3 CC2 224 " 0.007 2.00e-02 2.50e+03 pdb=" C4 CC2 224 " -0.015 2.00e-02 2.50e+03 pdb=" N4 CC2 224 " 0.015 2.00e-02 2.50e+03 pdb=" C5 CC2 224 " 0.013 2.00e-02 2.50e+03 pdb=" C6 CC2 224 " -0.002 2.00e-02 2.50e+03 ... (remaining 4491 not shown) Histogram of nonbonded interaction distances: 2.11 - 2.66: 2053 2.66 - 3.22: 36645 3.22 - 3.78: 82845 3.78 - 4.34: 108455 4.34 - 4.90: 151675 Nonbonded interactions: 381673 Sorted by model distance: nonbonded pdb=" O4 UC2 229 " pdb=" O6 GC2 235 " model vdw 2.105 3.040 nonbonded pdb=" O4 UC2 873 " pdb=" O6 GC2 954 " model vdw 2.114 3.040 nonbonded pdb=" O2' UC2 8 " pdb=" OP2 AC21139 " model vdw 2.189 3.040 nonbonded pdb=" OH TYRSY 76 " pdb=" OE2 GLUSY 86 " model vdw 2.205 3.040 nonbonded pdb=" O2 UC2 231 " pdb=" O6 GC2 234 " model vdw 2.221 3.040 ... (remaining 381668 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== 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 group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 4.000 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: 0.710 Check model and map are aligned: 0.140 Set scattering table: 0.120 Process input model: 53.180 Find NCS groups from input model: 0.350 Set up NCS constraints: 0.060 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:1.490 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 60.090 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8293 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 0.065 47844 Z= 0.245 Angle : 0.839 18.679 70386 Z= 0.428 Chirality : 0.044 0.313 8882 Planarity : 0.007 0.080 4494 Dihedral : 22.202 179.577 25827 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 6.36 Ramachandran Plot: Outliers : 0.09 % Allowed : 7.87 % Favored : 92.05 % Rotamer: Outliers : 0.05 % Allowed : 0.39 % Favored : 99.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.04 % Cis-general : 0.09 % Twisted Proline : 3.06 % Twisted General : 0.13 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.03 (0.16), residues: 2351 helix: -0.43 (0.18), residues: 739 sheet: -0.90 (0.24), residues: 454 loop : -2.17 (0.16), residues: 1158 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.020 0.001 ARGSW 57 TYR 0.026 0.002 TYRSJ 12 PHE 0.042 0.002 PHESe 44 TRP 0.022 0.002 TRPSB 29 HIS 0.012 0.001 HISSN 58 Details of bonding type rmsd covalent geometry : bond 0.00487 (47844) covalent geometry : angle 0.83864 (70386) hydrogen bonds : bond 0.12235 ( 1722) hydrogen bonds : angle 5.55216 ( 3629) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 382 residues out of total 2029 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 381 time to evaluate : 1.130 Fit side-chains revert: symmetry clash REVERT: SE 240 LYS cc_start: 0.8144 (mmmm) cc_final: 0.7598 (pttp) REVERT: SJ 17 ARG cc_start: 0.8028 (mtt90) cc_final: 0.7776 (mtt90) REVERT: SL 21 ASN cc_start: 0.8999 (OUTLIER) cc_final: 0.8792 (p0) REVERT: SW 114 GLU cc_start: 0.8136 (mt-10) cc_final: 0.7857 (mt-10) REVERT: SX 137 LYS cc_start: 0.8401 (mtmt) cc_final: 0.7786 (mttp) REVERT: SY 8 ARG cc_start: 0.8457 (mmm-85) cc_final: 0.7558 (mmm-85) REVERT: Sb 31 TYR cc_start: 0.8718 (p90) cc_final: 0.8509 (p90) REVERT: Se 42 ARG cc_start: 0.8148 (ttp-170) cc_final: 0.7676 (ttp80) outliers start: 1 outliers final: 0 residues processed: 381 average time/residue: 0.2943 time to fit residues: 180.9242 Evaluate side-chains 317 residues out of total 2029 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 316 time to evaluate : 1.041 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain SL residue 21 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 351 random chunks: chunk 197 optimal weight: 0.9980 chunk 215 optimal weight: 0.9980 chunk 20 optimal weight: 7.9990 chunk 132 optimal weight: 0.2980 chunk 261 optimal weight: 0.9990 chunk 248 optimal weight: 3.9990 chunk 207 optimal weight: 4.9990 chunk 155 optimal weight: 3.9990 chunk 244 optimal weight: 6.9990 chunk 183 optimal weight: 10.0000 chunk 298 optimal weight: 0.3980 overall best weight: 0.7382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: SB 95 ASN ** SB 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SE 209 HIS SG 10 ASN ** SI 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SJ 48 GLN SN 58 HIS SW 24 GLN SY 22 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3743 r_free = 0.3743 target = 0.114980 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3062 r_free = 0.3062 target = 0.077664 restraints weight = 100475.679| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 49)----------------| | r_work = 0.3121 r_free = 0.3121 target = 0.080233 restraints weight = 50605.047| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3115 r_free = 0.3115 target = 0.080158 restraints weight = 36634.378| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3123 r_free = 0.3123 target = 0.080464 restraints weight = 34530.798| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3122 r_free = 0.3122 target = 0.080459 restraints weight = 31700.049| |-----------------------------------------------------------------------------| r_work (final): 0.3110 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8195 moved from start: 0.1057 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.046 47844 Z= 0.123 Angle : 0.601 13.751 70386 Z= 0.309 Chirality : 0.035 0.317 8882 Planarity : 0.005 0.065 4494 Dihedral : 22.854 178.778 21001 Min Nonbonded Distance : 2.188 Molprobity Statistics. All-atom Clashscore : 7.80 Ramachandran Plot: Outliers : 0.04 % Allowed : 7.27 % Favored : 92.68 % Rotamer: Outliers : 1.38 % Allowed : 8.33 % Favored : 90.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.04 % Cis-general : 0.09 % Twisted Proline : 2.04 % Twisted General : 0.09 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.56 (0.17), residues: 2351 helix: 0.33 (0.19), residues: 774 sheet: -0.76 (0.24), residues: 453 loop : -2.17 (0.17), residues: 1124 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARGSb 80 TYR 0.021 0.001 TYRSW 101 PHE 0.018 0.001 PHECA 158 TRP 0.010 0.001 TRPSB 29 HIS 0.008 0.001 HISSN 58 Details of bonding type rmsd covalent geometry : bond 0.00239 (47844) covalent geometry : angle 0.60100 (70386) hydrogen bonds : bond 0.06927 ( 1722) hydrogen bonds : angle 4.32189 ( 3629) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 390 residues out of total 2029 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 362 time to evaluate : 1.117 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: SE 242 LYS cc_start: 0.8151 (mmtm) cc_final: 0.7920 (mmtt) REVERT: SI 87 ASN cc_start: 0.8663 (t0) cc_final: 0.8197 (t0) REVERT: SI 105 ASP cc_start: 0.8000 (t0) cc_final: 0.7666 (m-30) REVERT: SO 37 GLU cc_start: 0.8032 (tm-30) cc_final: 0.7366 (tm-30) REVERT: SO 72 LYS cc_start: 0.9076 (ttmt) cc_final: 0.8616 (mttt) REVERT: SO 77 THR cc_start: 0.8145 (p) cc_final: 0.7922 (p) REVERT: SY 8 ARG cc_start: 0.8549 (mmm-85) cc_final: 0.7542 (mmm-85) REVERT: SY 39 GLU cc_start: 0.8264 (tm-30) cc_final: 0.7987 (tm-30) REVERT: SY 56 SER cc_start: 0.9069 (t) cc_final: 0.8852 (t) REVERT: SY 63 GLN cc_start: 0.7976 (tm-30) cc_final: 0.7217 (tm-30) REVERT: SY 81 GLU cc_start: 0.7792 (mt-10) cc_final: 0.7589 (mt-10) REVERT: SY 86 GLU cc_start: 0.8620 (mm-30) cc_final: 0.8335 (mm-30) REVERT: Sb 15 GLU cc_start: 0.7013 (mp0) cc_final: 0.6780 (mp0) REVERT: Sb 31 TYR cc_start: 0.8809 (p90) cc_final: 0.8305 (p90) REVERT: Se 42 ARG cc_start: 0.8298 (ttp-170) cc_final: 0.7713 (ttp80) outliers start: 28 outliers final: 19 residues processed: 373 average time/residue: 0.2780 time to fit residues: 170.9857 Evaluate side-chains 347 residues out of total 2029 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 328 time to evaluate : 1.002 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain SB residue 78 ASP Chi-restraints excluded: chain SB residue 96 LEU Chi-restraints excluded: chain SB residue 108 ASP Chi-restraints excluded: chain SH residue 31 SER Chi-restraints excluded: chain SH residue 168 SER Chi-restraints excluded: chain SI residue 193 LEU Chi-restraints excluded: chain SL residue 74 THR Chi-restraints excluded: chain SL residue 143 SER Chi-restraints excluded: chain SN residue 103 GLU Chi-restraints excluded: chain SO residue 82 LYS Chi-restraints excluded: chain SO residue 91 THR Chi-restraints excluded: chain SW residue 106 THR Chi-restraints excluded: chain SW residue 117 ARG Chi-restraints excluded: chain SX residue 46 SER Chi-restraints excluded: chain SX residue 54 LEU Chi-restraints excluded: chain SY residue 48 TYR Chi-restraints excluded: chain Se residue 41 THR Chi-restraints excluded: chain CA residue 96 SER Chi-restraints excluded: chain CA residue 128 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 351 random chunks: chunk 291 optimal weight: 2.9990 chunk 309 optimal weight: 10.0000 chunk 226 optimal weight: 3.9990 chunk 75 optimal weight: 30.0000 chunk 153 optimal weight: 0.8980 chunk 339 optimal weight: 3.9990 chunk 207 optimal weight: 5.9990 chunk 231 optimal weight: 5.9990 chunk 161 optimal weight: 5.9990 chunk 137 optimal weight: 0.5980 chunk 91 optimal weight: 7.9990 overall best weight: 2.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: SB 95 ASN ** SB 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SE 209 HIS ** SI 159 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SJ 48 GLN ** SJ 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SN 101 HIS ** SW 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SX 65 ASN Sb 19 HIS ** CA 142 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 = 0.3698 r_free = 0.3698 target = 0.112305 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.2995 r_free = 0.2995 target = 0.074238 restraints weight = 99905.323| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.3035 r_free = 0.3035 target = 0.076163 restraints weight = 48909.805| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 53)----------------| | r_work = 0.3056 r_free = 0.3056 target = 0.077210 restraints weight = 36312.498| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.3062 r_free = 0.3062 target = 0.077558 restraints weight = 32135.187| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.3067 r_free = 0.3067 target = 0.077765 restraints weight = 30715.630| |-----------------------------------------------------------------------------| r_work (final): 0.3055 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8247 moved from start: 0.1159 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 47844 Z= 0.219 Angle : 0.641 17.358 70386 Z= 0.328 Chirality : 0.038 0.313 8882 Planarity : 0.005 0.065 4494 Dihedral : 22.756 179.349 20999 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 7.52 Ramachandran Plot: Outliers : 0.04 % Allowed : 8.38 % Favored : 91.58 % Rotamer: Outliers : 2.22 % Allowed : 11.83 % Favored : 85.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.04 % Cis-general : 0.09 % Twisted Proline : 1.02 % Twisted General : 0.09 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.32 (0.17), residues: 2351 helix: 0.72 (0.19), residues: 763 sheet: -0.75 (0.24), residues: 438 loop : -2.09 (0.17), residues: 1150 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARGSI 18 TYR 0.021 0.002 TYRSE 121 PHE 0.014 0.002 PHESH 43 TRP 0.010 0.001 TRPSX 24 HIS 0.006 0.001 HISSJ 123 Details of bonding type rmsd covalent geometry : bond 0.00435 (47844) covalent geometry : angle 0.64147 (70386) hydrogen bonds : bond 0.07698 ( 1722) hydrogen bonds : angle 4.29894 ( 3629) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 387 residues out of total 2029 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 342 time to evaluate : 1.150 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: SB 103 MET cc_start: 0.6938 (ttp) cc_final: 0.6639 (ttp) REVERT: SI 141 ARG cc_start: 0.8835 (ptp-170) cc_final: 0.8551 (ptp-170) REVERT: SL 21 ASN cc_start: 0.9064 (OUTLIER) cc_final: 0.8838 (p0) REVERT: SN 110 ASP cc_start: 0.7308 (t0) cc_final: 0.7106 (t0) REVERT: SO 36 LYS cc_start: 0.8476 (tttp) cc_final: 0.8262 (tttp) REVERT: SO 37 GLU cc_start: 0.8016 (tm-30) cc_final: 0.7275 (tm-30) REVERT: SO 72 LYS cc_start: 0.9081 (ttmt) cc_final: 0.8707 (mttt) REVERT: SY 8 ARG cc_start: 0.8591 (mmm-85) cc_final: 0.8345 (mtt90) REVERT: SY 39 GLU cc_start: 0.8235 (tm-30) cc_final: 0.7919 (tm-30) REVERT: SY 63 GLN cc_start: 0.8119 (tm-30) cc_final: 0.7634 (tm-30) REVERT: SY 81 GLU cc_start: 0.7871 (mt-10) cc_final: 0.7654 (mt-10) REVERT: SY 86 GLU cc_start: 0.8792 (mm-30) cc_final: 0.8556 (mm-30) REVERT: Sb 31 TYR cc_start: 0.8845 (p90) cc_final: 0.8282 (p90) REVERT: Sb 82 LYS cc_start: 0.7848 (tppt) cc_final: 0.7434 (mmtt) REVERT: Se 42 ARG cc_start: 0.8295 (ttp-170) cc_final: 0.7757 (ttp80) outliers start: 45 outliers final: 36 residues processed: 368 average time/residue: 0.2735 time to fit residues: 166.1760 Evaluate side-chains 354 residues out of total 2029 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 317 time to evaluate : 1.052 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain SB residue 32 ILE Chi-restraints excluded: chain SB residue 96 LEU Chi-restraints excluded: chain SB residue 108 ASP Chi-restraints excluded: chain SB residue 124 ASN Chi-restraints excluded: chain SB residue 149 GLN Chi-restraints excluded: chain SE residue 61 VAL Chi-restraints excluded: chain SE residue 115 THR Chi-restraints excluded: chain SE residue 162 ILE Chi-restraints excluded: chain SG residue 67 VAL Chi-restraints excluded: chain SH residue 168 SER Chi-restraints excluded: chain SI residue 121 LEU Chi-restraints excluded: chain SI residue 176 SER Chi-restraints excluded: chain SI residue 193 LEU Chi-restraints excluded: chain SJ residue 161 THR Chi-restraints excluded: chain SL residue 21 ASN Chi-restraints excluded: chain SL residue 74 THR Chi-restraints excluded: chain SL residue 143 SER Chi-restraints excluded: chain SN residue 103 GLU Chi-restraints excluded: chain SN residue 132 VAL Chi-restraints excluded: chain SO residue 82 LYS Chi-restraints excluded: chain SO residue 91 THR Chi-restraints excluded: chain SO residue 126 THR Chi-restraints excluded: chain SW residue 33 VAL Chi-restraints excluded: chain SW residue 101 TYR Chi-restraints excluded: chain SW residue 106 THR Chi-restraints excluded: chain SW residue 117 ARG Chi-restraints excluded: chain SX residue 46 SER Chi-restraints excluded: chain SX residue 54 LEU Chi-restraints excluded: chain SX residue 128 SER Chi-restraints excluded: chain SY residue 42 GLU Chi-restraints excluded: chain SY residue 48 TYR Chi-restraints excluded: chain SY residue 74 LEU Chi-restraints excluded: chain SY residue 96 LEU Chi-restraints excluded: chain Sb residue 45 THR Chi-restraints excluded: chain CA residue 96 SER Chi-restraints excluded: chain CA residue 128 VAL Chi-restraints excluded: chain CA residue 169 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 351 random chunks: chunk 103 optimal weight: 5.9990 chunk 56 optimal weight: 30.0000 chunk 73 optimal weight: 8.9990 chunk 72 optimal weight: 5.9990 chunk 168 optimal weight: 0.0770 chunk 171 optimal weight: 0.6980 chunk 321 optimal weight: 7.9990 chunk 280 optimal weight: 3.9990 chunk 286 optimal weight: 0.7980 chunk 117 optimal weight: 6.9990 chunk 85 optimal weight: 5.9990 overall best weight: 2.3142 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: SB 95 ASN ** SB 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SE 209 HIS SI 159 GLN ** SJ 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SN 21 ASN ** SW 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 142 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3694 r_free = 0.3694 target = 0.112094 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.2991 r_free = 0.2991 target = 0.073992 restraints weight = 99712.927| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.3030 r_free = 0.3030 target = 0.075927 restraints weight = 48997.685| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 62)----------------| | r_work = 0.3051 r_free = 0.3051 target = 0.076939 restraints weight = 36419.729| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 54)----------------| | r_work = 0.3060 r_free = 0.3060 target = 0.077399 restraints weight = 32219.966| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 21)----------------| | r_work = 0.3062 r_free = 0.3062 target = 0.077504 restraints weight = 30683.225| |-----------------------------------------------------------------------------| r_work (final): 0.3052 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8245 moved from start: 0.1351 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 47844 Z= 0.204 Angle : 0.624 15.601 70386 Z= 0.319 Chirality : 0.037 0.334 8882 Planarity : 0.005 0.063 4494 Dihedral : 22.731 179.963 20999 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 7.74 Ramachandran Plot: Outliers : 0.04 % Allowed : 8.25 % Favored : 91.71 % Rotamer: Outliers : 2.51 % Allowed : 14.19 % Favored : 83.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.04 % Cis-general : 0.09 % Twisted Proline : 1.02 % Twisted General : 0.09 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.22 (0.17), residues: 2351 helix: 0.93 (0.19), residues: 757 sheet: -0.79 (0.24), residues: 425 loop : -2.05 (0.17), residues: 1169 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARGSI 194 TYR 0.015 0.001 TYRSJ 19 PHE 0.016 0.002 PHESH 85 TRP 0.012 0.001 TRPSX 24 HIS 0.005 0.001 HISSW 44 Details of bonding type rmsd covalent geometry : bond 0.00407 (47844) covalent geometry : angle 0.62428 (70386) hydrogen bonds : bond 0.07420 ( 1722) hydrogen bonds : angle 4.22726 ( 3629) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 380 residues out of total 2029 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 329 time to evaluate : 1.026 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: SG 63 MET cc_start: 0.7410 (mtm) cc_final: 0.7203 (ptm) REVERT: SI 105 ASP cc_start: 0.8171 (t0) cc_final: 0.7801 (m-30) REVERT: SI 111 GLN cc_start: 0.8138 (mp10) cc_final: 0.7800 (mp10) REVERT: SI 141 ARG cc_start: 0.8811 (ptp-170) cc_final: 0.8536 (ptp-170) REVERT: SJ 139 GLN cc_start: 0.8222 (tm-30) cc_final: 0.7924 (tm-30) REVERT: SJ 143 ILE cc_start: 0.9027 (mm) cc_final: 0.8580 (tp) REVERT: SL 21 ASN cc_start: 0.9048 (OUTLIER) cc_final: 0.8821 (p0) REVERT: SO 36 LYS cc_start: 0.8555 (tttp) cc_final: 0.8303 (tttp) REVERT: SO 37 GLU cc_start: 0.8120 (tm-30) cc_final: 0.7262 (tm-30) REVERT: SO 72 LYS cc_start: 0.9092 (ttmt) cc_final: 0.8708 (mttt) REVERT: SY 8 ARG cc_start: 0.8606 (mmm-85) cc_final: 0.8361 (mtt90) REVERT: SY 39 GLU cc_start: 0.8233 (tm-30) cc_final: 0.7877 (tm-30) REVERT: SY 46 GLU cc_start: 0.8404 (mm-30) cc_final: 0.8079 (tp30) REVERT: SY 63 GLN cc_start: 0.8194 (tm-30) cc_final: 0.7685 (tm-30) REVERT: SY 81 GLU cc_start: 0.7841 (mt-10) cc_final: 0.7622 (mt-10) REVERT: Sb 31 TYR cc_start: 0.8853 (p90) cc_final: 0.8304 (p90) REVERT: Se 42 ARG cc_start: 0.8268 (ttp-170) cc_final: 0.7800 (ttp80) outliers start: 51 outliers final: 39 residues processed: 361 average time/residue: 0.2757 time to fit residues: 164.1273 Evaluate side-chains 349 residues out of total 2029 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 309 time to evaluate : 1.074 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain SB residue 32 ILE Chi-restraints excluded: chain SB residue 96 LEU Chi-restraints excluded: chain SB residue 108 ASP Chi-restraints excluded: chain SB residue 124 ASN Chi-restraints excluded: chain SB residue 149 GLN Chi-restraints excluded: chain SE residue 61 VAL Chi-restraints excluded: chain SE residue 115 THR Chi-restraints excluded: chain SE residue 126 VAL Chi-restraints excluded: chain SE residue 162 ILE Chi-restraints excluded: chain SE residue 213 SER Chi-restraints excluded: chain SE residue 227 VAL Chi-restraints excluded: chain SG residue 67 VAL Chi-restraints excluded: chain SH residue 168 SER Chi-restraints excluded: chain SI residue 121 LEU Chi-restraints excluded: chain SI residue 176 SER Chi-restraints excluded: chain SI residue 193 LEU Chi-restraints excluded: chain SJ residue 25 ASP Chi-restraints excluded: chain SJ residue 161 THR Chi-restraints excluded: chain SL residue 21 ASN Chi-restraints excluded: chain SL residue 74 THR Chi-restraints excluded: chain SL residue 143 SER Chi-restraints excluded: chain SN residue 103 GLU Chi-restraints excluded: chain SN residue 132 VAL Chi-restraints excluded: chain SO residue 46 MET Chi-restraints excluded: chain SO residue 82 LYS Chi-restraints excluded: chain SO residue 91 THR Chi-restraints excluded: chain SO residue 126 THR Chi-restraints excluded: chain SW residue 101 TYR Chi-restraints excluded: chain SW residue 106 THR Chi-restraints excluded: chain SX residue 46 SER Chi-restraints excluded: chain SX residue 54 LEU Chi-restraints excluded: chain SY residue 24 VAL Chi-restraints excluded: chain SY residue 42 GLU Chi-restraints excluded: chain SY residue 48 TYR Chi-restraints excluded: chain SY residue 74 LEU Chi-restraints excluded: chain Sb residue 45 THR Chi-restraints excluded: chain Se residue 41 THR Chi-restraints excluded: chain CA residue 96 SER Chi-restraints excluded: chain CA residue 128 VAL Chi-restraints excluded: chain CA residue 169 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 351 random chunks: chunk 332 optimal weight: 10.0000 chunk 265 optimal weight: 1.9990 chunk 222 optimal weight: 0.7980 chunk 280 optimal weight: 3.9990 chunk 240 optimal weight: 5.9990 chunk 192 optimal weight: 20.0000 chunk 27 optimal weight: 10.0000 chunk 104 optimal weight: 6.9990 chunk 162 optimal weight: 3.9990 chunk 112 optimal weight: 10.0000 chunk 316 optimal weight: 4.9990 overall best weight: 3.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: SB 95 ASN ** SB 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SE 209 HIS SI 159 GLN SJ 48 GLN ** SJ 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SW 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SY 106 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3673 r_free = 0.3673 target = 0.110791 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.2959 r_free = 0.2959 target = 0.072523 restraints weight = 99692.732| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 53)----------------| | r_work = 0.2998 r_free = 0.2998 target = 0.074422 restraints weight = 49113.924| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 54)----------------| | r_work = 0.3019 r_free = 0.3019 target = 0.075423 restraints weight = 36698.503| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 45)----------------| | r_work = 0.3027 r_free = 0.3027 target = 0.075823 restraints weight = 32566.759| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 22)----------------| | r_work = 0.3027 r_free = 0.3027 target = 0.075823 restraints weight = 31076.260| |-----------------------------------------------------------------------------| r_work (final): 0.3014 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8291 moved from start: 0.1528 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 47844 Z= 0.268 Angle : 0.677 13.815 70386 Z= 0.344 Chirality : 0.039 0.348 8882 Planarity : 0.005 0.066 4494 Dihedral : 22.751 179.664 20999 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 8.25 Ramachandran Plot: Outliers : 0.04 % Allowed : 9.10 % Favored : 90.85 % Rotamer: Outliers : 3.01 % Allowed : 15.28 % Favored : 81.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.04 % Cis-general : 0.09 % Twisted Proline : 1.02 % Twisted General : 0.09 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.26 (0.17), residues: 2351 helix: 0.93 (0.19), residues: 759 sheet: -0.93 (0.24), residues: 434 loop : -2.07 (0.17), residues: 1158 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARGSI 194 TYR 0.025 0.002 TYRSE 121 PHE 0.026 0.002 PHESH 43 TRP 0.014 0.001 TRPSX 24 HIS 0.006 0.001 HISSW 44 Details of bonding type rmsd covalent geometry : bond 0.00536 (47844) covalent geometry : angle 0.67728 (70386) hydrogen bonds : bond 0.08144 ( 1722) hydrogen bonds : angle 4.30036 ( 3629) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 376 residues out of total 2029 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 315 time to evaluate : 1.023 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: SE 164 LEU cc_start: 0.6779 (mt) cc_final: 0.6466 (pt) REVERT: SE 240 LYS cc_start: 0.8289 (mmmm) cc_final: 0.8057 (mmmm) REVERT: SG 52 ILE cc_start: 0.8843 (OUTLIER) cc_final: 0.8641 (mm) REVERT: SI 29 LEU cc_start: 0.8840 (OUTLIER) cc_final: 0.8468 (pt) REVERT: SI 105 ASP cc_start: 0.8109 (t0) cc_final: 0.7811 (m-30) REVERT: SL 21 ASN cc_start: 0.9051 (OUTLIER) cc_final: 0.8807 (p0) REVERT: SO 37 GLU cc_start: 0.8084 (tm-30) cc_final: 0.7643 (tm-30) REVERT: SO 72 LYS cc_start: 0.9072 (ttmt) cc_final: 0.8680 (mttt) REVERT: SY 8 ARG cc_start: 0.8640 (mmm-85) cc_final: 0.8381 (mtt90) REVERT: SY 38 ASP cc_start: 0.7634 (p0) cc_final: 0.6924 (p0) REVERT: SY 46 GLU cc_start: 0.8412 (mm-30) cc_final: 0.8003 (tp30) REVERT: SY 63 GLN cc_start: 0.8226 (tm-30) cc_final: 0.7728 (tm-30) REVERT: SY 81 GLU cc_start: 0.7809 (mt-10) cc_final: 0.7608 (mt-10) REVERT: Sb 31 TYR cc_start: 0.8881 (p90) cc_final: 0.8417 (p90) REVERT: Sb 59 CYS cc_start: 0.7131 (OUTLIER) cc_final: 0.6895 (p) REVERT: Se 42 ARG cc_start: 0.8271 (ttp-170) cc_final: 0.7767 (ttp80) REVERT: CA 135 LYS cc_start: 0.8041 (OUTLIER) cc_final: 0.7758 (mptt) outliers start: 61 outliers final: 46 residues processed: 357 average time/residue: 0.2749 time to fit residues: 161.9608 Evaluate side-chains 349 residues out of total 2029 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 298 time to evaluate : 1.003 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain SB residue 32 ILE Chi-restraints excluded: chain SB residue 96 LEU Chi-restraints excluded: chain SB residue 108 ASP Chi-restraints excluded: chain SB residue 126 THR Chi-restraints excluded: chain SB residue 149 GLN Chi-restraints excluded: chain SB residue 207 LEU Chi-restraints excluded: chain SE residue 61 VAL Chi-restraints excluded: chain SE residue 115 THR Chi-restraints excluded: chain SE residue 140 VAL Chi-restraints excluded: chain SE residue 162 ILE Chi-restraints excluded: chain SE residue 213 SER Chi-restraints excluded: chain SE residue 227 VAL Chi-restraints excluded: chain SG residue 52 ILE Chi-restraints excluded: chain SG residue 67 VAL Chi-restraints excluded: chain SH residue 31 SER Chi-restraints excluded: chain SH residue 103 SER Chi-restraints excluded: chain SH residue 168 SER Chi-restraints excluded: chain SI residue 29 LEU Chi-restraints excluded: chain SI residue 103 GLN Chi-restraints excluded: chain SI residue 121 LEU Chi-restraints excluded: chain SI residue 176 SER Chi-restraints excluded: chain SJ residue 25 ASP Chi-restraints excluded: chain SJ residue 140 ILE Chi-restraints excluded: chain SJ residue 161 THR Chi-restraints excluded: chain SL residue 21 ASN Chi-restraints excluded: chain SL residue 74 THR Chi-restraints excluded: chain SL residue 143 SER Chi-restraints excluded: chain SN residue 52 VAL Chi-restraints excluded: chain SN residue 103 GLU Chi-restraints excluded: chain SN residue 132 VAL Chi-restraints excluded: chain SO residue 33 LEU Chi-restraints excluded: chain SO residue 46 MET Chi-restraints excluded: chain SO residue 82 LYS Chi-restraints excluded: chain SO residue 91 THR Chi-restraints excluded: chain SO residue 126 THR Chi-restraints excluded: chain SW residue 33 VAL Chi-restraints excluded: chain SW residue 101 TYR Chi-restraints excluded: chain SX residue 46 SER Chi-restraints excluded: chain SX residue 54 LEU Chi-restraints excluded: chain SX residue 127 VAL Chi-restraints excluded: chain SY residue 24 VAL Chi-restraints excluded: chain SY residue 48 TYR Chi-restraints excluded: chain SY residue 74 LEU Chi-restraints excluded: chain Sb residue 45 THR Chi-restraints excluded: chain Sb residue 59 CYS Chi-restraints excluded: chain Se residue 41 THR Chi-restraints excluded: chain CA residue 94 PHE Chi-restraints excluded: chain CA residue 96 SER Chi-restraints excluded: chain CA residue 128 VAL Chi-restraints excluded: chain CA residue 135 LYS Chi-restraints excluded: chain CA residue 169 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 351 random chunks: chunk 281 optimal weight: 6.9990 chunk 276 optimal weight: 0.9990 chunk 295 optimal weight: 0.5980 chunk 110 optimal weight: 7.9990 chunk 85 optimal weight: 4.9990 chunk 151 optimal weight: 4.9990 chunk 83 optimal weight: 10.0000 chunk 28 optimal weight: 6.9990 chunk 74 optimal weight: 10.0000 chunk 52 optimal weight: 10.0000 chunk 294 optimal weight: 4.9990 overall best weight: 3.3188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: SB 95 ASN ** SB 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SE 209 HIS SH 5 GLN SI 159 GLN ** SJ 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SN 21 ASN SN 36 GLN ** SW 24 GLN ** 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 = 0.3670 r_free = 0.3670 target = 0.110589 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.2956 r_free = 0.2956 target = 0.072393 restraints weight = 100141.235| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.2996 r_free = 0.2996 target = 0.074281 restraints weight = 49367.743| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 71)----------------| | r_work = 0.3017 r_free = 0.3017 target = 0.075292 restraints weight = 36850.643| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.3024 r_free = 0.3024 target = 0.075644 restraints weight = 32661.512| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 46)----------------| | r_work = 0.3029 r_free = 0.3029 target = 0.075899 restraints weight = 31238.620| |-----------------------------------------------------------------------------| r_work (final): 0.3019 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8285 moved from start: 0.1699 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.054 47844 Z= 0.277 Angle : 0.687 14.277 70386 Z= 0.349 Chirality : 0.040 0.338 8882 Planarity : 0.005 0.066 4494 Dihedral : 22.758 179.838 20999 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 8.41 Ramachandran Plot: Outliers : 0.04 % Allowed : 9.36 % Favored : 90.60 % Rotamer: Outliers : 3.30 % Allowed : 15.82 % Favored : 80.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.04 % Cis-general : 0.09 % Twisted Proline : 1.02 % Twisted General : 0.09 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.29 (0.17), residues: 2351 helix: 0.94 (0.19), residues: 761 sheet: -0.99 (0.24), residues: 428 loop : -2.10 (0.17), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARGSI 194 TYR 0.019 0.002 TYRSW 101 PHE 0.019 0.002 PHESb 79 TRP 0.015 0.001 TRPSX 24 HIS 0.006 0.001 HISSW 44 Details of bonding type rmsd covalent geometry : bond 0.00554 (47844) covalent geometry : angle 0.68740 (70386) hydrogen bonds : bond 0.08189 ( 1722) hydrogen bonds : angle 4.34989 ( 3629) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 382 residues out of total 2029 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 67 poor density : 315 time to evaluate : 1.040 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: SE 164 LEU cc_start: 0.6836 (mt) cc_final: 0.6454 (pt) REVERT: SE 240 LYS cc_start: 0.8203 (mmmm) cc_final: 0.7982 (mmmm) REVERT: SE 242 LYS cc_start: 0.8511 (mmtm) cc_final: 0.8267 (mmtt) REVERT: SI 29 LEU cc_start: 0.8830 (OUTLIER) cc_final: 0.8471 (pt) REVERT: SI 105 ASP cc_start: 0.8282 (t0) cc_final: 0.7970 (m-30) REVERT: SL 21 ASN cc_start: 0.9046 (OUTLIER) cc_final: 0.8795 (p0) REVERT: SO 36 LYS cc_start: 0.8677 (tttm) cc_final: 0.8426 (tttp) REVERT: SO 37 GLU cc_start: 0.8152 (tm-30) cc_final: 0.7656 (tm-30) REVERT: SX 101 GLU cc_start: 0.8058 (pm20) cc_final: 0.7695 (pm20) REVERT: SY 38 ASP cc_start: 0.7534 (p0) cc_final: 0.7326 (p0) REVERT: SY 63 GLN cc_start: 0.8253 (tm-30) cc_final: 0.7756 (tm-30) REVERT: SY 81 GLU cc_start: 0.7843 (mt-10) cc_final: 0.7617 (mt-10) REVERT: Sb 31 TYR cc_start: 0.8904 (p90) cc_final: 0.8430 (p90) REVERT: Se 42 ARG cc_start: 0.8292 (ttp-170) cc_final: 0.7788 (ttp80) REVERT: CA 135 LYS cc_start: 0.8020 (OUTLIER) cc_final: 0.7748 (mptt) outliers start: 67 outliers final: 51 residues processed: 361 average time/residue: 0.2614 time to fit residues: 156.6962 Evaluate side-chains 349 residues out of total 2029 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 295 time to evaluate : 1.142 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain SB residue 32 ILE Chi-restraints excluded: chain SB residue 96 LEU Chi-restraints excluded: chain SB residue 108 ASP Chi-restraints excluded: chain SB residue 126 THR Chi-restraints excluded: chain SB residue 149 GLN Chi-restraints excluded: chain SB residue 207 LEU Chi-restraints excluded: chain SE residue 38 LEU Chi-restraints excluded: chain SE residue 61 VAL Chi-restraints excluded: chain SE residue 115 THR Chi-restraints excluded: chain SE residue 140 VAL Chi-restraints excluded: chain SE residue 213 SER Chi-restraints excluded: chain SE residue 227 VAL Chi-restraints excluded: chain SG residue 41 VAL Chi-restraints excluded: chain SG residue 67 VAL Chi-restraints excluded: chain SH residue 31 SER Chi-restraints excluded: chain SH residue 103 SER Chi-restraints excluded: chain SH residue 168 SER Chi-restraints excluded: chain SI residue 29 LEU Chi-restraints excluded: chain SI residue 103 GLN Chi-restraints excluded: chain SI residue 121 LEU Chi-restraints excluded: chain SI residue 176 SER Chi-restraints excluded: chain SJ residue 25 ASP Chi-restraints excluded: chain SJ residue 140 ILE Chi-restraints excluded: chain SJ residue 161 THR Chi-restraints excluded: chain SL residue 21 ASN Chi-restraints excluded: chain SL residue 74 THR Chi-restraints excluded: chain SL residue 86 ILE Chi-restraints excluded: chain SL residue 143 SER Chi-restraints excluded: chain SN residue 52 VAL Chi-restraints excluded: chain SN residue 103 GLU Chi-restraints excluded: chain SN residue 132 VAL Chi-restraints excluded: chain SO residue 33 LEU Chi-restraints excluded: chain SO residue 46 MET Chi-restraints excluded: chain SO residue 82 LYS Chi-restraints excluded: chain SO residue 91 THR Chi-restraints excluded: chain SO residue 119 THR Chi-restraints excluded: chain SO residue 126 THR Chi-restraints excluded: chain SW residue 33 VAL Chi-restraints excluded: chain SW residue 101 TYR Chi-restraints excluded: chain SX residue 46 SER Chi-restraints excluded: chain SX residue 54 LEU Chi-restraints excluded: chain SX residue 127 VAL Chi-restraints excluded: chain SY residue 24 VAL Chi-restraints excluded: chain SY residue 48 TYR Chi-restraints excluded: chain SY residue 74 LEU Chi-restraints excluded: chain SY residue 96 LEU Chi-restraints excluded: chain Sb residue 45 THR Chi-restraints excluded: chain Se residue 41 THR Chi-restraints excluded: chain CA residue 94 PHE Chi-restraints excluded: chain CA residue 96 SER Chi-restraints excluded: chain CA residue 128 VAL Chi-restraints excluded: chain CA residue 135 LYS Chi-restraints excluded: chain CA residue 163 THR Chi-restraints excluded: chain CA residue 169 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 351 random chunks: chunk 275 optimal weight: 10.0000 chunk 246 optimal weight: 3.9990 chunk 168 optimal weight: 9.9990 chunk 269 optimal weight: 4.9990 chunk 114 optimal weight: 10.0000 chunk 106 optimal weight: 7.9990 chunk 283 optimal weight: 0.8980 chunk 266 optimal weight: 0.9980 chunk 196 optimal weight: 5.9990 chunk 242 optimal weight: 7.9990 chunk 113 optimal weight: 7.9990 overall best weight: 3.3786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: SB 95 ASN ** SB 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SE 209 HIS SG 197 ASN ** SJ 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SN 21 ASN ** SN 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** SN 101 HIS SW 24 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3666 r_free = 0.3666 target = 0.110349 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.2952 r_free = 0.2952 target = 0.072212 restraints weight = 99755.066| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 65)----------------| | r_work = 0.2992 r_free = 0.2992 target = 0.074087 restraints weight = 49301.392| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 60)----------------| | r_work = 0.3014 r_free = 0.3014 target = 0.075117 restraints weight = 36852.406| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 70)----------------| | r_work = 0.3022 r_free = 0.3022 target = 0.075545 restraints weight = 32600.943| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.3024 r_free = 0.3024 target = 0.075679 restraints weight = 31111.369| |-----------------------------------------------------------------------------| r_work (final): 0.3012 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8292 moved from start: 0.1816 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.055 47844 Z= 0.284 Angle : 0.700 14.271 70386 Z= 0.356 Chirality : 0.040 0.344 8882 Planarity : 0.005 0.066 4494 Dihedral : 22.762 179.895 20999 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 8.77 Ramachandran Plot: Outliers : 0.04 % Allowed : 9.32 % Favored : 90.64 % Rotamer: Outliers : 3.50 % Allowed : 16.07 % Favored : 80.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.04 % Cis-general : 0.09 % Twisted Proline : 1.02 % Twisted General : 0.09 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.33 (0.17), residues: 2351 helix: 0.92 (0.19), residues: 764 sheet: -1.00 (0.24), residues: 422 loop : -2.14 (0.17), residues: 1165 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARGCA 269 TYR 0.021 0.002 TYRSW 101 PHE 0.026 0.002 PHESH 43 TRP 0.016 0.001 TRPSX 24 HIS 0.008 0.001 HISSJ 123 Details of bonding type rmsd covalent geometry : bond 0.00568 (47844) covalent geometry : angle 0.70041 (70386) hydrogen bonds : bond 0.08336 ( 1722) hydrogen bonds : angle 4.38564 ( 3629) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 381 residues out of total 2029 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 310 time to evaluate : 1.039 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: SB 120 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8726 (tp) REVERT: SE 164 LEU cc_start: 0.6998 (mt) cc_final: 0.6438 (pt) REVERT: SE 242 LYS cc_start: 0.8524 (mmtm) cc_final: 0.8300 (mmtt) REVERT: SI 29 LEU cc_start: 0.8837 (OUTLIER) cc_final: 0.8473 (pt) REVERT: SJ 19 TYR cc_start: 0.8315 (m-80) cc_final: 0.7931 (m-10) REVERT: SJ 134 ILE cc_start: 0.7826 (mm) cc_final: 0.7418 (mm) REVERT: SJ 143 ILE cc_start: 0.9078 (mm) cc_final: 0.8602 (tp) REVERT: SL 21 ASN cc_start: 0.9039 (OUTLIER) cc_final: 0.8788 (p0) REVERT: SN 64 ARG cc_start: 0.8841 (ttp80) cc_final: 0.8589 (ttt90) REVERT: SO 36 LYS cc_start: 0.8653 (tttm) cc_final: 0.8390 (tttp) REVERT: SO 37 GLU cc_start: 0.8162 (tm-30) cc_final: 0.7639 (tm-30) REVERT: SX 101 GLU cc_start: 0.8085 (pm20) cc_final: 0.7777 (pm20) REVERT: SY 63 GLN cc_start: 0.8240 (tm-30) cc_final: 0.7777 (tm-30) REVERT: SY 81 GLU cc_start: 0.7863 (mt-10) cc_final: 0.7620 (mt-10) REVERT: Sb 31 TYR cc_start: 0.8904 (p90) cc_final: 0.8468 (p90) REVERT: Se 42 ARG cc_start: 0.8298 (ttp-170) cc_final: 0.7773 (ttp80) REVERT: CA 135 LYS cc_start: 0.7810 (OUTLIER) cc_final: 0.7605 (mptt) outliers start: 71 outliers final: 55 residues processed: 365 average time/residue: 0.2558 time to fit residues: 156.1138 Evaluate side-chains 362 residues out of total 2029 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 303 time to evaluate : 1.520 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain SB residue 32 ILE Chi-restraints excluded: chain SB residue 66 VAL Chi-restraints excluded: chain SB residue 96 LEU Chi-restraints excluded: chain SB residue 108 ASP Chi-restraints excluded: chain SB residue 120 LEU Chi-restraints excluded: chain SB residue 126 THR Chi-restraints excluded: chain SB residue 149 GLN Chi-restraints excluded: chain SB residue 207 LEU Chi-restraints excluded: chain SE residue 38 LEU Chi-restraints excluded: chain SE residue 61 VAL Chi-restraints excluded: chain SE residue 115 THR Chi-restraints excluded: chain SE residue 131 LEU Chi-restraints excluded: chain SE residue 140 VAL Chi-restraints excluded: chain SE residue 213 SER Chi-restraints excluded: chain SG residue 41 VAL Chi-restraints excluded: chain SG residue 67 VAL Chi-restraints excluded: chain SG residue 108 VAL Chi-restraints excluded: chain SH residue 103 SER Chi-restraints excluded: chain SH residue 168 SER Chi-restraints excluded: chain SI residue 29 LEU Chi-restraints excluded: chain SI residue 121 LEU Chi-restraints excluded: chain SI residue 176 SER Chi-restraints excluded: chain SJ residue 25 ASP Chi-restraints excluded: chain SJ residue 113 VAL Chi-restraints excluded: chain SJ residue 140 ILE Chi-restraints excluded: chain SJ residue 161 THR Chi-restraints excluded: chain SL residue 21 ASN Chi-restraints excluded: chain SL residue 25 VAL Chi-restraints excluded: chain SL residue 74 THR Chi-restraints excluded: chain SL residue 76 VAL Chi-restraints excluded: chain SL residue 86 ILE Chi-restraints excluded: chain SL residue 143 SER Chi-restraints excluded: chain SN residue 52 VAL Chi-restraints excluded: chain SN residue 103 GLU Chi-restraints excluded: chain SN residue 132 VAL Chi-restraints excluded: chain SO residue 33 LEU Chi-restraints excluded: chain SO residue 39 ILE Chi-restraints excluded: chain SO residue 46 MET Chi-restraints excluded: chain SO residue 82 LYS Chi-restraints excluded: chain SO residue 91 THR Chi-restraints excluded: chain SO residue 119 THR Chi-restraints excluded: chain SO residue 126 THR Chi-restraints excluded: chain SW residue 33 VAL Chi-restraints excluded: chain SW residue 101 TYR Chi-restraints excluded: chain SX residue 46 SER Chi-restraints excluded: chain SX residue 54 LEU Chi-restraints excluded: chain SX residue 127 VAL Chi-restraints excluded: chain SY residue 24 VAL Chi-restraints excluded: chain SY residue 48 TYR Chi-restraints excluded: chain SY residue 74 LEU Chi-restraints excluded: chain SY residue 100 VAL Chi-restraints excluded: chain Sb residue 45 THR Chi-restraints excluded: chain Se residue 41 THR Chi-restraints excluded: chain CA residue 94 PHE Chi-restraints excluded: chain CA residue 96 SER Chi-restraints excluded: chain CA residue 128 VAL Chi-restraints excluded: chain CA residue 135 LYS Chi-restraints excluded: chain CA residue 163 THR Chi-restraints excluded: chain CA residue 169 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 351 random chunks: chunk 80 optimal weight: 5.9990 chunk 116 optimal weight: 30.0000 chunk 328 optimal weight: 0.9990 chunk 256 optimal weight: 0.5980 chunk 327 optimal weight: 5.9990 chunk 321 optimal weight: 2.9990 chunk 346 optimal weight: 0.7980 chunk 40 optimal weight: 5.9990 chunk 293 optimal weight: 1.9990 chunk 192 optimal weight: 9.9990 chunk 177 optimal weight: 8.9990 overall best weight: 1.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: SB 95 ASN ** SB 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SE 209 HIS SE 231 GLN ** SJ 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SN 21 ASN SN 36 GLN ** SN 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** SN 101 HIS SN 105 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3704 r_free = 0.3704 target = 0.112613 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3005 r_free = 0.3005 target = 0.074697 restraints weight = 100313.292| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 53)----------------| | r_work = 0.3046 r_free = 0.3046 target = 0.076628 restraints weight = 48940.375| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 53)----------------| | r_work = 0.3067 r_free = 0.3067 target = 0.077678 restraints weight = 36352.584| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.3074 r_free = 0.3074 target = 0.078032 restraints weight = 32178.710| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 63)----------------| | r_work = 0.3079 r_free = 0.3079 target = 0.078296 restraints weight = 30702.195| |-----------------------------------------------------------------------------| r_work (final): 0.3073 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8231 moved from start: 0.1844 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 47844 Z= 0.157 Angle : 0.620 12.988 70386 Z= 0.316 Chirality : 0.036 0.347 8882 Planarity : 0.005 0.063 4494 Dihedral : 22.700 179.466 20999 Min Nonbonded Distance : 2.158 Molprobity Statistics. All-atom Clashscore : 8.10 Ramachandran Plot: Outliers : 0.04 % Allowed : 8.29 % Favored : 91.66 % Rotamer: Outliers : 2.61 % Allowed : 17.79 % Favored : 79.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.04 % Cis-general : 0.09 % Twisted Proline : 1.02 % Twisted General : 0.09 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.17 (0.17), residues: 2351 helix: 1.06 (0.19), residues: 760 sheet: -0.92 (0.25), residues: 421 loop : -2.04 (0.17), residues: 1170 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARGSI 194 TYR 0.018 0.001 TYRSW 101 PHE 0.015 0.001 PHESO 27 TRP 0.011 0.001 TRPSI 112 HIS 0.005 0.001 HISSJ 123 Details of bonding type rmsd covalent geometry : bond 0.00313 (47844) covalent geometry : angle 0.62032 (70386) hydrogen bonds : bond 0.07204 ( 1722) hydrogen bonds : angle 4.24588 ( 3629) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 374 residues out of total 2029 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 321 time to evaluate : 1.107 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: SE 164 LEU cc_start: 0.6731 (mt) cc_final: 0.6435 (pt) REVERT: SI 29 LEU cc_start: 0.8817 (OUTLIER) cc_final: 0.8437 (pt) REVERT: SI 140 GLU cc_start: 0.8498 (OUTLIER) cc_final: 0.8004 (pm20) REVERT: SJ 19 TYR cc_start: 0.8294 (m-80) cc_final: 0.8064 (m-10) REVERT: SJ 143 ILE cc_start: 0.8882 (mm) cc_final: 0.8429 (tp) REVERT: SL 21 ASN cc_start: 0.9026 (OUTLIER) cc_final: 0.8783 (p0) REVERT: SL 60 PHE cc_start: 0.8773 (OUTLIER) cc_final: 0.8480 (m-80) REVERT: SN 87 ASP cc_start: 0.8768 (p0) cc_final: 0.8544 (p0) REVERT: SO 36 LYS cc_start: 0.8625 (tttm) cc_final: 0.8383 (tttp) REVERT: SO 37 GLU cc_start: 0.8151 (tm-30) cc_final: 0.7732 (tm-30) REVERT: Sb 31 TYR cc_start: 0.8862 (p90) cc_final: 0.8449 (p90) REVERT: Se 31 LYS cc_start: 0.8182 (mmtp) cc_final: 0.7976 (mttm) REVERT: Se 42 ARG cc_start: 0.8276 (ttp-170) cc_final: 0.7736 (ttp80) outliers start: 53 outliers final: 43 residues processed: 357 average time/residue: 0.2762 time to fit residues: 162.4818 Evaluate side-chains 356 residues out of total 2029 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 309 time to evaluate : 1.034 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain SB residue 32 ILE Chi-restraints excluded: chain SB residue 66 VAL Chi-restraints excluded: chain SB residue 96 LEU Chi-restraints excluded: chain SB residue 126 THR Chi-restraints excluded: chain SB residue 149 GLN Chi-restraints excluded: chain SB residue 207 LEU Chi-restraints excluded: chain SE residue 61 VAL Chi-restraints excluded: chain SE residue 115 THR Chi-restraints excluded: chain SE residue 126 VAL Chi-restraints excluded: chain SE residue 213 SER Chi-restraints excluded: chain SG residue 41 VAL Chi-restraints excluded: chain SG residue 67 VAL Chi-restraints excluded: chain SG residue 108 VAL Chi-restraints excluded: chain SH residue 103 SER Chi-restraints excluded: chain SH residue 168 SER Chi-restraints excluded: chain SI residue 29 LEU Chi-restraints excluded: chain SI residue 121 LEU Chi-restraints excluded: chain SI residue 140 GLU Chi-restraints excluded: chain SI residue 158 SER Chi-restraints excluded: chain SI residue 176 SER Chi-restraints excluded: chain SJ residue 25 ASP Chi-restraints excluded: chain SJ residue 161 THR Chi-restraints excluded: chain SL residue 21 ASN Chi-restraints excluded: chain SL residue 25 VAL Chi-restraints excluded: chain SL residue 60 PHE Chi-restraints excluded: chain SL residue 74 THR Chi-restraints excluded: chain SL residue 86 ILE Chi-restraints excluded: chain SL residue 143 SER Chi-restraints excluded: chain SN residue 132 VAL Chi-restraints excluded: chain SO residue 46 MET Chi-restraints excluded: chain SO residue 82 LYS Chi-restraints excluded: chain SO residue 91 THR Chi-restraints excluded: chain SO residue 119 THR Chi-restraints excluded: chain SW residue 33 VAL Chi-restraints excluded: chain SX residue 46 SER Chi-restraints excluded: chain SX residue 54 LEU Chi-restraints excluded: chain SX residue 76 LEU Chi-restraints excluded: chain SX residue 127 VAL Chi-restraints excluded: chain SY residue 24 VAL Chi-restraints excluded: chain SY residue 48 TYR Chi-restraints excluded: chain SY residue 74 LEU Chi-restraints excluded: chain SY residue 100 VAL Chi-restraints excluded: chain CA residue 94 PHE Chi-restraints excluded: chain CA residue 96 SER Chi-restraints excluded: chain CA residue 128 VAL Chi-restraints excluded: chain CA residue 163 THR Chi-restraints excluded: chain CA residue 169 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 351 random chunks: chunk 137 optimal weight: 0.9990 chunk 257 optimal weight: 0.3980 chunk 77 optimal weight: 20.0000 chunk 291 optimal weight: 0.9990 chunk 145 optimal weight: 0.7980 chunk 134 optimal weight: 0.9990 chunk 209 optimal weight: 7.9990 chunk 23 optimal weight: 10.0000 chunk 224 optimal weight: 0.9980 chunk 75 optimal weight: 20.0000 chunk 285 optimal weight: 1.9990 overall best weight: 0.8384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: SB 95 ASN ** SB 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** SE 209 HIS ** SJ 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SN 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** SN 105 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3738 r_free = 0.3738 target = 0.114724 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3061 r_free = 0.3061 target = 0.077327 restraints weight = 99873.990| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 70)----------------| | r_work = 0.3101 r_free = 0.3101 target = 0.079300 restraints weight = 48388.411| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 54)----------------| | r_work = 0.3122 r_free = 0.3122 target = 0.080380 restraints weight = 35674.239| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 46)----------------| | r_work = 0.3131 r_free = 0.3131 target = 0.080798 restraints weight = 31446.923| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 20)----------------| | r_work = 0.3132 r_free = 0.3132 target = 0.080887 restraints weight = 29928.365| |-----------------------------------------------------------------------------| r_work (final): 0.3123 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8178 moved from start: 0.2015 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.070 47844 Z= 0.123 Angle : 0.596 13.014 70386 Z= 0.303 Chirality : 0.034 0.355 8882 Planarity : 0.005 0.062 4494 Dihedral : 22.617 179.913 20999 Min Nonbonded Distance : 2.187 Molprobity Statistics. All-atom Clashscore : 7.68 Ramachandran Plot: Outliers : 0.04 % Allowed : 8.25 % Favored : 91.71 % Rotamer: Outliers : 2.07 % Allowed : 18.58 % Favored : 79.35 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 2.04 % Cis-general : 0.09 % Twisted Proline : 1.02 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.04 (0.17), residues: 2351 helix: 1.14 (0.19), residues: 760 sheet: -0.83 (0.24), residues: 435 loop : -1.95 (0.17), residues: 1156 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARGCA 269 TYR 0.027 0.001 TYRSJ 114 PHE 0.026 0.001 PHESH 43 TRP 0.012 0.001 TRPSI 112 HIS 0.004 0.001 HISSN 58 Details of bonding type rmsd covalent geometry : bond 0.00245 (47844) covalent geometry : angle 0.59552 (70386) hydrogen bonds : bond 0.06784 ( 1722) hydrogen bonds : angle 4.11521 ( 3629) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 383 residues out of total 2029 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 341 time to evaluate : 1.040 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: SB 95 ASN cc_start: 0.8883 (m-40) cc_final: 0.8278 (p0) REVERT: SE 182 TYR cc_start: 0.8841 (t80) cc_final: 0.8227 (t80) REVERT: SG 63 MET cc_start: 0.8039 (ptm) cc_final: 0.7786 (mtp) REVERT: SI 29 LEU cc_start: 0.8803 (OUTLIER) cc_final: 0.8434 (pt) REVERT: SI 140 GLU cc_start: 0.8465 (OUTLIER) cc_final: 0.7933 (pm20) REVERT: SL 21 ASN cc_start: 0.9022 (OUTLIER) cc_final: 0.8781 (p0) REVERT: SL 60 PHE cc_start: 0.8817 (OUTLIER) cc_final: 0.8582 (m-80) REVERT: SO 36 LYS cc_start: 0.8631 (tttm) cc_final: 0.8409 (tttp) REVERT: SW 56 HIS cc_start: 0.7545 (m-70) cc_final: 0.7203 (m-70) REVERT: SY 39 GLU cc_start: 0.8063 (tm-30) cc_final: 0.7457 (tm-30) REVERT: SY 43 LYS cc_start: 0.9035 (tppt) cc_final: 0.8732 (ttmm) REVERT: Sb 31 TYR cc_start: 0.8835 (p90) cc_final: 0.8489 (p90) REVERT: Sb 72 LYS cc_start: 0.8573 (tptp) cc_final: 0.8347 (tptt) REVERT: Se 42 ARG cc_start: 0.8260 (ttp-170) cc_final: 0.7718 (ttp80) REVERT: Se 43 ARG cc_start: 0.8849 (mmt90) cc_final: 0.8516 (mmt-90) outliers start: 42 outliers final: 31 residues processed: 370 average time/residue: 0.2621 time to fit residues: 161.0272 Evaluate side-chains 353 residues out of total 2029 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 318 time to evaluate : 0.952 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain SB residue 32 ILE Chi-restraints excluded: chain SB residue 66 VAL Chi-restraints excluded: chain SB residue 96 LEU Chi-restraints excluded: chain SB residue 126 THR Chi-restraints excluded: chain SE residue 61 VAL Chi-restraints excluded: chain SE residue 115 THR Chi-restraints excluded: chain SE residue 126 VAL Chi-restraints excluded: chain SE residue 213 SER Chi-restraints excluded: chain SE residue 227 VAL Chi-restraints excluded: chain SG residue 41 VAL Chi-restraints excluded: chain SG residue 108 VAL Chi-restraints excluded: chain SH residue 168 SER Chi-restraints excluded: chain SI residue 29 LEU Chi-restraints excluded: chain SI residue 121 LEU Chi-restraints excluded: chain SI residue 140 GLU Chi-restraints excluded: chain SI residue 158 SER Chi-restraints excluded: chain SJ residue 25 ASP Chi-restraints excluded: chain SJ residue 161 THR Chi-restraints excluded: chain SL residue 21 ASN Chi-restraints excluded: chain SL residue 25 VAL Chi-restraints excluded: chain SL residue 60 PHE Chi-restraints excluded: chain SL residue 74 THR Chi-restraints excluded: chain SL residue 143 SER Chi-restraints excluded: chain SN residue 132 VAL Chi-restraints excluded: chain SO residue 82 LYS Chi-restraints excluded: chain SW residue 33 VAL Chi-restraints excluded: chain SX residue 46 SER Chi-restraints excluded: chain SX residue 54 LEU Chi-restraints excluded: chain SX residue 127 VAL Chi-restraints excluded: chain SY residue 24 VAL Chi-restraints excluded: chain SY residue 48 TYR Chi-restraints excluded: chain SY residue 74 LEU Chi-restraints excluded: chain CA residue 94 PHE Chi-restraints excluded: chain CA residue 128 VAL Chi-restraints excluded: chain CA residue 169 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 351 random chunks: chunk 200 optimal weight: 4.9990 chunk 315 optimal weight: 0.9980 chunk 63 optimal weight: 20.0000 chunk 278 optimal weight: 8.9990 chunk 238 optimal weight: 0.3980 chunk 287 optimal weight: 3.9990 chunk 209 optimal weight: 0.3980 chunk 40 optimal weight: 6.9990 chunk 173 optimal weight: 0.1980 chunk 162 optimal weight: 5.9990 chunk 96 optimal weight: 6.9990 overall best weight: 1.1982 ------------------------------------------------------------------------------- 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 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** SH 71 HIS ** SJ 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SN 21 ASN SN 36 GLN ** SN 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** SW 92 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3730 r_free = 0.3730 target = 0.114246 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3048 r_free = 0.3048 target = 0.076731 restraints weight = 100259.965| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 66)----------------| | r_work = 0.3088 r_free = 0.3088 target = 0.078704 restraints weight = 48562.900| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 59)----------------| | r_work = 0.3110 r_free = 0.3110 target = 0.079773 restraints weight = 35766.726| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 70)----------------| | r_work = 0.3119 r_free = 0.3119 target = 0.080249 restraints weight = 31535.646| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3121 r_free = 0.3121 target = 0.080391 restraints weight = 29983.627| |-----------------------------------------------------------------------------| r_work (final): 0.3112 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8193 moved from start: 0.2044 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 47844 Z= 0.137 Angle : 0.596 13.766 70386 Z= 0.303 Chirality : 0.035 0.353 8882 Planarity : 0.005 0.062 4494 Dihedral : 22.571 179.583 20999 Min Nonbonded Distance : 2.184 Molprobity Statistics. All-atom Clashscore : 7.81 Ramachandran Plot: Outliers : 0.04 % Allowed : 8.04 % Favored : 91.92 % Rotamer: Outliers : 1.97 % Allowed : 19.17 % Favored : 78.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.04 % Cis-general : 0.09 % Twisted Proline : 1.02 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.00 (0.17), residues: 2351 helix: 1.21 (0.19), residues: 758 sheet: -0.80 (0.24), residues: 433 loop : -1.95 (0.17), residues: 1160 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARGSb 80 TYR 0.018 0.001 TYRSe 40 PHE 0.022 0.001 PHESG 50 TRP 0.011 0.001 TRPSI 112 HIS 0.010 0.001 HISSW 44 Details of bonding type rmsd covalent geometry : bond 0.00274 (47844) covalent geometry : angle 0.59639 (70386) hydrogen bonds : bond 0.06881 ( 1722) hydrogen bonds : angle 4.10658 ( 3629) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4702 Ramachandran restraints generated. 2351 Oldfield, 0 Emsley, 2351 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 358 residues out of total 2029 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 318 time to evaluate : 0.714 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: SB 95 ASN cc_start: 0.8798 (m-40) cc_final: 0.8310 (p0) REVERT: SE 182 TYR cc_start: 0.8905 (t80) cc_final: 0.8265 (t80) REVERT: SG 63 MET cc_start: 0.8024 (ptm) cc_final: 0.7750 (mtp) REVERT: SI 29 LEU cc_start: 0.8791 (OUTLIER) cc_final: 0.8418 (pt) REVERT: SI 140 GLU cc_start: 0.8419 (OUTLIER) cc_final: 0.7909 (pm20) REVERT: SJ 19 TYR cc_start: 0.8177 (m-80) cc_final: 0.7928 (m-10) REVERT: SL 21 ASN cc_start: 0.9053 (OUTLIER) cc_final: 0.8820 (p0) REVERT: SL 60 PHE cc_start: 0.8736 (OUTLIER) cc_final: 0.8511 (m-80) REVERT: SW 56 HIS cc_start: 0.7583 (m-70) cc_final: 0.7240 (m-70) REVERT: SY 39 GLU cc_start: 0.8001 (tm-30) cc_final: 0.7770 (tm-30) REVERT: SY 43 LYS cc_start: 0.9103 (tppt) cc_final: 0.8713 (ttmm) REVERT: Sb 31 TYR cc_start: 0.8853 (p90) cc_final: 0.8506 (p90) REVERT: Se 42 ARG cc_start: 0.8293 (ttp-170) cc_final: 0.7763 (ttp80) outliers start: 40 outliers final: 32 residues processed: 347 average time/residue: 0.2633 time to fit residues: 151.1800 Evaluate side-chains 343 residues out of total 2029 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 307 time to evaluate : 1.022 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain SB residue 32 ILE Chi-restraints excluded: chain SB residue 54 LEU Chi-restraints excluded: chain SB residue 66 VAL Chi-restraints excluded: chain SB residue 96 LEU Chi-restraints excluded: chain SB residue 126 THR Chi-restraints excluded: chain SE residue 61 VAL Chi-restraints excluded: chain SE residue 115 THR Chi-restraints excluded: chain SE residue 126 VAL Chi-restraints excluded: chain SE residue 162 ILE Chi-restraints excluded: chain SE residue 213 SER Chi-restraints excluded: chain SE residue 227 VAL Chi-restraints excluded: chain SG residue 41 VAL Chi-restraints excluded: chain SG residue 108 VAL Chi-restraints excluded: chain SH residue 168 SER Chi-restraints excluded: chain SI residue 29 LEU Chi-restraints excluded: chain SI residue 121 LEU Chi-restraints excluded: chain SI residue 140 GLU Chi-restraints excluded: chain SI residue 158 SER Chi-restraints excluded: chain SJ residue 25 ASP Chi-restraints excluded: chain SJ residue 161 THR Chi-restraints excluded: chain SL residue 21 ASN Chi-restraints excluded: chain SL residue 25 VAL Chi-restraints excluded: chain SL residue 60 PHE Chi-restraints excluded: chain SL residue 74 THR Chi-restraints excluded: chain SL residue 143 SER Chi-restraints excluded: chain SN residue 132 VAL Chi-restraints excluded: chain SO residue 82 LYS Chi-restraints excluded: chain SX residue 46 SER Chi-restraints excluded: chain SX residue 54 LEU Chi-restraints excluded: chain SX residue 127 VAL Chi-restraints excluded: chain SY residue 24 VAL Chi-restraints excluded: chain SY residue 48 TYR Chi-restraints excluded: chain SY residue 74 LEU Chi-restraints excluded: chain CA residue 94 PHE Chi-restraints excluded: chain CA residue 128 VAL Chi-restraints excluded: chain CA residue 169 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 351 random chunks: chunk 42 optimal weight: 5.9990 chunk 172 optimal weight: 4.9990 chunk 0 optimal weight: 9.9990 chunk 158 optimal weight: 10.0000 chunk 63 optimal weight: 20.0000 chunk 162 optimal weight: 6.9990 chunk 118 optimal weight: 7.9990 chunk 146 optimal weight: 0.6980 chunk 264 optimal weight: 0.9980 chunk 121 optimal weight: 4.9990 chunk 179 optimal weight: 6.9990 overall best weight: 3.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** SB 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** SH 71 HIS ** SJ 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SL 138 ASN ** SN 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** SN 101 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3671 r_free = 0.3671 target = 0.110665 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.2955 r_free = 0.2955 target = 0.072797 restraints weight = 100300.840| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3021 r_free = 0.3021 target = 0.075518 restraints weight = 51362.402| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3010 r_free = 0.3010 target = 0.075297 restraints weight = 37086.674| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3014 r_free = 0.3014 target = 0.075345 restraints weight = 33836.146| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3016 r_free = 0.3016 target = 0.075471 restraints weight = 33981.018| |-----------------------------------------------------------------------------| r_work (final): 0.3004 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8303 moved from start: 0.2051 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.074 47844 Z= 0.295 Angle : 0.711 14.237 70386 Z= 0.359 Chirality : 0.040 0.355 8882 Planarity : 0.005 0.067 4494 Dihedral : 22.638 179.117 20999 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 8.85 Ramachandran Plot: Outliers : 0.04 % Allowed : 9.44 % Favored : 90.51 % Rotamer: Outliers : 2.27 % Allowed : 18.78 % Favored : 78.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.04 % Cis-general : 0.09 % Twisted Proline : 1.02 % Twisted General : 0.09 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.21 (0.17), residues: 2351 helix: 1.08 (0.19), residues: 763 sheet: -0.98 (0.24), residues: 415 loop : -2.09 (0.17), residues: 1173 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARGSb 80 TYR 0.022 0.002 TYRSW 101 PHE 0.019 0.002 PHECA 158 TRP 0.018 0.001 TRPSX 24 HIS 0.012 0.001 HISSW 44 Details of bonding type rmsd covalent geometry : bond 0.00592 (47844) covalent geometry : angle 0.71075 (70386) hydrogen bonds : bond 0.08491 ( 1722) hydrogen bonds : angle 4.30231 ( 3629) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8550.64 seconds wall clock time: 148 minutes 37.77 seconds (8917.77 seconds total)