Starting phenix.real_space_refine on Wed Mar 12 13:58:03 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9cmi_45749/03_2025/9cmi_45749.cif Found real_map, /net/cci-nas-00/data/ceres_data/9cmi_45749/03_2025/9cmi_45749.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.83 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9cmi_45749/03_2025/9cmi_45749.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9cmi_45749/03_2025/9cmi_45749.map" model { file = "/net/cci-nas-00/data/ceres_data/9cmi_45749/03_2025/9cmi_45749.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9cmi_45749/03_2025/9cmi_45749.cif" } resolution = 2.83 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.009 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 32 5.16 5 C 4991 2.51 5 N 1302 2.21 5 O 1552 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 3 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/chem_data/mon_lib" Total number of atoms: 7877 Number of models: 1 Model: "" Number of chains: 7 Chain: "A" Number of atoms: 1324 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1324 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 4, 'TRANS': 175} Chain: "B" Number of atoms: 2244 Number of conformers: 1 Conformer: "" Number of residues, atoms: 288, 2244 Classifications: {'peptide': 288} Link IDs: {'PTRANS': 7, 'TRANS': 280} Chain: "H" Number of atoms: 1724 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1724 Classifications: {'peptide': 228} Link IDs: {'PCIS': 2, 'PTRANS': 10, 'TRANS': 215} Chain: "K" Number of atoms: 894 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 894 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 3, 'TRANS': 112} Chain: "L" Number of atoms: 1620 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1620 Classifications: {'peptide': 213} Link IDs: {'PCIS': 2, 'PTRANS': 8, 'TRANS': 202} Chain: "H" Number of atoms: 69 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 69 Unusual residues: {'AV0': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Time building chain proxies: 5.27, per 1000 atoms: 0.67 Number of scatterers: 7877 At special positions: 0 Unit cell: (78.565, 139.763, 148.033, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 32 16.00 O 1552 8.00 N 1302 7.00 C 4991 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=6, symmetry=0 Simple disulfide: pdb=" SG CYS A 54 " - pdb=" SG CYS A 64 " distance=2.03 Simple disulfide: pdb=" SG CYS H 48 " - pdb=" SG CYS H 122 " distance=2.03 Simple disulfide: pdb=" SG CYS H 180 " - pdb=" SG CYS H 236 " distance=2.03 Simple disulfide: pdb=" SG CYS K 22 " - pdb=" SG CYS K 96 " distance=2.03 Simple disulfide: pdb=" SG CYS L 48 " - pdb=" SG CYS L 113 " distance=2.03 Simple disulfide: pdb=" SG CYS L 159 " - pdb=" SG CYS L 219 " distance=2.03 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: 1.89 Conformation dependent library (CDL) restraints added in 838.0 milliseconds 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1878 Finding SS restraints... Secondary structure from input PDB file: 13 helices and 21 sheets defined 16.8% alpha, 37.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.12 Creating SS restraints... Processing helix chain 'A' and resid 6 through 27 Processing helix chain 'A' and resid 74 through 101 removed outlier: 3.693A pdb=" N ALA A 80 " --> pdb=" O ASP A 76 " (cutoff:3.500A) Processing helix chain 'A' and resid 112 through 149 Proline residue: A 135 - end of helix Processing helix chain 'A' and resid 161 through 183 removed outlier: 3.891A pdb=" N TYR A 165 " --> pdb=" O GLY A 161 " (cutoff:3.500A) Processing helix chain 'B' and resid 53 through 55 No H-bonds generated for 'chain 'B' and resid 53 through 55' Processing helix chain 'B' and resid 92 through 105 Processing helix chain 'B' and resid 170 through 174 removed outlier: 3.560A pdb=" N ASN B 173 " --> pdb=" O SER B 170 " (cutoff:3.500A) Processing helix chain 'B' and resid 210 through 218 removed outlier: 4.281A pdb=" N ASN B 218 " --> pdb=" O ALA B 214 " (cutoff:3.500A) Processing helix chain 'H' and resid 130 through 137 Processing helix chain 'H' and resid 242 through 244 No H-bonds generated for 'chain 'H' and resid 242 through 244' Processing helix chain 'K' and resid 87 through 91 removed outlier: 3.841A pdb=" N THR K 91 " --> pdb=" O PRO K 88 " (cutoff:3.500A) Processing helix chain 'L' and resid 146 through 153 Processing helix chain 'L' and resid 208 through 213 Processing sheet with id=AA1, first strand: chain 'A' and resid 63 through 66 Processing sheet with id=AA2, first strand: chain 'B' and resid 82 through 86 removed outlier: 5.192A pdb=" N ILE B 83 " --> pdb=" O SER B 154 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N SER B 154 " --> pdb=" O ILE B 83 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N ARG B 143 " --> pdb=" O SER B 150 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N ASP B 152 " --> pdb=" O ALA B 141 " (cutoff:3.500A) removed outlier: 7.205A pdb=" N ALA B 141 " --> pdb=" O ASP B 152 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N SER B 154 " --> pdb=" O TYR B 139 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N TYR B 139 " --> pdb=" O SER B 154 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N LEU B 41 " --> pdb=" O ILE B 199 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 50 through 51 Processing sheet with id=AA4, first strand: chain 'B' and resid 57 through 63 removed outlier: 6.310A pdb=" N VAL B 57 " --> pdb=" O ALA B 134 " (cutoff:3.500A) removed outlier: 6.235A pdb=" N ALA B 134 " --> pdb=" O VAL B 57 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 68 through 72 Processing sheet with id=AA6, first strand: chain 'B' and resid 75 through 78 Processing sheet with id=AA7, first strand: chain 'B' and resid 205 through 208 removed outlier: 7.147A pdb=" N ALA B 205 " --> pdb=" O ASN B 239 " (cutoff:3.500A) removed outlier: 7.465A pdb=" N HIS B 241 " --> pdb=" O ALA B 205 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N GLU B 207 " --> pdb=" O HIS B 241 " (cutoff:3.500A) removed outlier: 8.471A pdb=" N THR B 243 " --> pdb=" O GLU B 207 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N VAL B 297 " --> pdb=" O TYR B 264 " (cutoff:3.500A) removed outlier: 7.015A pdb=" N PHE B 261 " --> pdb=" O GLN B 276 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N GLN B 276 " --> pdb=" O PHE B 261 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE B 263 " --> pdb=" O LEU B 274 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 224 through 227 Processing sheet with id=AA9, first strand: chain 'H' and resid 29 through 33 removed outlier: 3.590A pdb=" N CYS H 48 " --> pdb=" O ALA H 105 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'H' and resid 84 through 86 removed outlier: 6.589A pdb=" N TRP H 62 " --> pdb=" O VAL H 74 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N SER H 76 " --> pdb=" O ILE H 60 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N ILE H 60 " --> pdb=" O SER H 76 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'H' and resid 84 through 86 removed outlier: 6.589A pdb=" N TRP H 62 " --> pdb=" O VAL H 74 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N SER H 76 " --> pdb=" O ILE H 60 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N ILE H 60 " --> pdb=" O SER H 76 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'H' and resid 161 through 164 removed outlier: 3.784A pdb=" N SER H 220 " --> pdb=" O CYS H 180 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'H' and resid 190 through 194 removed outlier: 4.240A pdb=" N TYR H 234 " --> pdb=" O VAL H 251 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'K' and resid 5 through 7 removed outlier: 3.637A pdb=" N GLN K 5 " --> pdb=" O ALA K 23 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'K' and resid 10 through 11 removed outlier: 3.951A pdb=" N ALA K 33 " --> pdb=" O ASP K 99 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N MET K 34 " --> pdb=" O VAL K 50 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N VAL K 50 " --> pdb=" O MET K 34 " (cutoff:3.500A) removed outlier: 6.546A pdb=" N TRP K 36 " --> pdb=" O VAL K 48 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'K' and resid 10 through 11 removed outlier: 4.370A pdb=" N TYR K 110 " --> pdb=" O ILE K 98 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'L' and resid 29 through 32 Processing sheet with id=AB9, first strand: chain 'L' and resid 35 through 37 removed outlier: 6.797A pdb=" N LEU L 36 " --> pdb=" O GLU L 130 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N TRP L 60 " --> pdb=" O LEU L 72 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'L' and resid 35 through 37 removed outlier: 6.797A pdb=" N LEU L 36 " --> pdb=" O GLU L 130 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR L 122 " --> pdb=" O GLN L 115 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'L' and resid 139 through 143 removed outlier: 5.105A pdb=" N SER L 156 " --> pdb=" O LEU L 206 " (cutoff:3.500A) removed outlier: 7.337A pdb=" N LEU L 206 " --> pdb=" O SER L 156 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N VAL L 158 " --> pdb=" O LEU L 204 " (cutoff:3.500A) removed outlier: 7.056A pdb=" N LEU L 204 " --> pdb=" O VAL L 158 " (cutoff:3.500A) removed outlier: 5.619A pdb=" N LEU L 160 " --> pdb=" O SER L 202 " (cutoff:3.500A) removed outlier: 7.402A pdb=" N SER L 202 " --> pdb=" O LEU L 160 " (cutoff:3.500A) removed outlier: 5.355A pdb=" N ASN L 162 " --> pdb=" O LEU L 200 " (cutoff:3.500A) removed outlier: 7.142A pdb=" N LEU L 200 " --> pdb=" O ASN L 162 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'L' and resid 169 through 175 363 hydrogen bonds defined for protein. 972 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 2.65 Time building geometry restraints manager: 2.21 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 2499 1.34 - 1.46: 1890 1.46 - 1.58: 3612 1.58 - 1.69: 0 1.69 - 1.81: 45 Bond restraints: 8046 Sorted by residual: bond pdb=" N ASN B 222 " pdb=" CA ASN B 222 " ideal model delta sigma weight residual 1.457 1.491 -0.034 1.20e-02 6.94e+03 8.11e+00 bond pdb=" N SER L 119 " pdb=" CA SER L 119 " ideal model delta sigma weight residual 1.458 1.485 -0.028 1.00e-02 1.00e+04 7.57e+00 bond pdb=" N ASN B 218 " pdb=" CA ASN B 218 " ideal model delta sigma weight residual 1.452 1.491 -0.039 1.41e-02 5.03e+03 7.47e+00 bond pdb=" N SER B 217 " pdb=" CA SER B 217 " ideal model delta sigma weight residual 1.459 1.487 -0.028 1.16e-02 7.43e+03 5.91e+00 bond pdb=" N SER L 117 " pdb=" CA SER L 117 " ideal model delta sigma weight residual 1.459 1.486 -0.027 1.15e-02 7.56e+03 5.70e+00 ... (remaining 8041 not shown) Histogram of bond angle deviations from ideal: 0.00 - 6.38: 10934 6.38 - 12.77: 1 12.77 - 19.15: 0 19.15 - 25.53: 3 25.53 - 31.92: 3 Bond angle restraints: 10941 Sorted by residual: angle pdb=" CBQ AV0 H 301 " pdb=" CCM AV0 H 301 " pdb=" CBS AV0 H 301 " ideal model delta sigma weight residual 110.52 78.60 31.92 3.00e+00 1.11e-01 1.13e+02 angle pdb=" CBQ AV0 H 301 " pdb=" CCM AV0 H 301 " pdb=" CBR AV0 H 301 " ideal model delta sigma weight residual 107.79 80.57 27.22 3.00e+00 1.11e-01 8.23e+01 angle pdb=" CBR AV0 H 301 " pdb=" CCM AV0 H 301 " pdb=" CBT AV0 H 301 " ideal model delta sigma weight residual 110.70 84.18 26.52 3.00e+00 1.11e-01 7.81e+01 angle pdb=" CBS AV0 H 301 " pdb=" CCM AV0 H 301 " pdb=" CBT AV0 H 301 " ideal model delta sigma weight residual 105.72 80.46 25.26 3.00e+00 1.11e-01 7.09e+01 angle pdb=" CBR AV0 H 301 " pdb=" CCM AV0 H 301 " pdb=" CBS AV0 H 301 " ideal model delta sigma weight residual 110.98 133.27 -22.29 3.00e+00 1.11e-01 5.52e+01 ... (remaining 10936 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 22.25: 4525 22.25 - 44.50: 246 44.50 - 66.75: 34 66.75 - 89.00: 18 89.00 - 111.25: 9 Dihedral angle restraints: 4832 sinusoidal: 1886 harmonic: 2946 Sorted by residual: dihedral pdb=" OAS AV0 H 301 " pdb=" CCT AV0 H 301 " pdb=" CCV AV0 H 301 " pdb=" OAU AV0 H 301 " ideal model delta sinusoidal sigma weight residual 59.49 170.74 -111.25 1 3.00e+01 1.11e-03 1.45e+01 dihedral pdb=" CCN AV0 H 301 " pdb=" CCT AV0 H 301 " pdb=" CCV AV0 H 301 " pdb=" OAU AV0 H 301 " ideal model delta sinusoidal sigma weight residual 178.46 -70.35 -111.19 1 3.00e+01 1.11e-03 1.45e+01 dihedral pdb=" CCR AV0 H 301 " pdb=" CCT AV0 H 301 " pdb=" CCV AV0 H 301 " pdb=" OAS AV0 H 301 " ideal model delta sinusoidal sigma weight residual 174.22 63.24 110.98 1 3.00e+01 1.11e-03 1.45e+01 ... (remaining 4829 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.030: 727 0.030 - 0.059: 343 0.059 - 0.089: 110 0.089 - 0.118: 65 0.118 - 0.148: 9 Chirality restraints: 1254 Sorted by residual: chirality pdb=" CA ILE A 36 " pdb=" N ILE A 36 " pdb=" C ILE A 36 " pdb=" CB ILE A 36 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.45e-01 chirality pdb=" CA VAL A 56 " pdb=" N VAL A 56 " pdb=" C VAL A 56 " pdb=" CB VAL A 56 " both_signs ideal model delta sigma weight residual False 2.44 2.59 -0.15 2.00e-01 2.50e+01 5.41e-01 chirality pdb=" CA ILE L 46 " pdb=" N ILE L 46 " pdb=" C ILE L 46 " pdb=" CB ILE L 46 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.14 2.00e-01 2.50e+01 5.08e-01 ... (remaining 1251 not shown) Planarity restraints: 1373 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLU H 188 " -0.029 5.00e-02 4.00e+02 4.29e-02 2.94e+00 pdb=" N PRO H 189 " 0.074 5.00e-02 4.00e+02 pdb=" CA PRO H 189 " -0.024 5.00e-02 4.00e+02 pdb=" CD PRO H 189 " -0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA VAL B 272 " -0.008 2.00e-02 2.50e+03 1.64e-02 2.69e+00 pdb=" C VAL B 272 " 0.028 2.00e-02 2.50e+03 pdb=" O VAL B 272 " -0.011 2.00e-02 2.50e+03 pdb=" N LYS B 273 " -0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ALA L 68 " 0.026 5.00e-02 4.00e+02 3.87e-02 2.39e+00 pdb=" N PRO L 69 " -0.067 5.00e-02 4.00e+02 pdb=" CA PRO L 69 " 0.020 5.00e-02 4.00e+02 pdb=" CD PRO L 69 " 0.021 5.00e-02 4.00e+02 ... (remaining 1370 not shown) Histogram of nonbonded interaction distances: 2.19 - 2.73: 499 2.73 - 3.27: 7674 3.27 - 3.82: 13236 3.82 - 4.36: 16040 4.36 - 4.90: 28038 Nonbonded interactions: 65487 Sorted by model distance: nonbonded pdb=" OD2 ASP H 141 " pdb=" OH TYR L 61 " model vdw 2.188 3.040 nonbonded pdb=" OD1 ASP B 292 " pdb=" OH TYR B 296 " model vdw 2.210 3.040 nonbonded pdb=" OH TYR B 156 " pdb=" OE2 GLU B 184 " model vdw 2.229 3.040 nonbonded pdb=" OG SER L 39 " pdb=" OD2 ASP L 42 " model vdw 2.247 3.040 nonbonded pdb=" NH1 ARG B 143 " pdb=" OD2 ASP B 151 " model vdw 2.251 3.120 ... (remaining 65482 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 individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.570 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: 0.000 Extract box with map and model: 0.370 Check model and map are aligned: 0.060 Set scattering table: 0.080 Process input model: 22.240 Find NCS groups from input model: 0.100 Set up NCS constraints: 0.030 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: 0.000 Load rotamer database and sin/cos tables:15.140 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 41.590 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7451 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 8046 Z= 0.217 Angle : 0.822 31.916 10941 Z= 0.383 Chirality : 0.042 0.148 1254 Planarity : 0.004 0.043 1373 Dihedral : 15.697 111.252 2936 Min Nonbonded Distance : 2.188 Molprobity Statistics. All-atom Clashscore : 8.96 Ramachandran Plot: Outliers : 0.10 % Allowed : 4.14 % Favored : 95.76 % Rotamer: Outliers : 1.04 % Allowed : 9.15 % Favored : 89.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.87 (0.26), residues: 1015 helix: 1.94 (0.42), residues: 156 sheet: -0.67 (0.25), residues: 409 loop : -1.32 (0.27), residues: 450 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP H 125 HIS 0.004 0.001 HIS H 61 PHE 0.014 0.001 PHE B 316 TYR 0.010 0.001 TYR L 111 ARG 0.002 0.000 ARG H 113 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 144 residues out of total 863 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 135 time to evaluate : 0.848 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 29 MET cc_start: 0.8443 (ptp) cc_final: 0.8214 (mtp) REVERT: A 146 ASP cc_start: 0.7780 (t70) cc_final: 0.7574 (t0) REVERT: B 97 GLN cc_start: 0.8816 (tt0) cc_final: 0.8576 (tt0) REVERT: B 110 GLU cc_start: 0.8485 (tp30) cc_final: 0.8268 (tm-30) REVERT: B 234 TRP cc_start: 0.8432 (p-90) cc_final: 0.8014 (p-90) REVERT: H 54 ASN cc_start: 0.7471 (t0) cc_final: 0.7100 (p0) REVERT: H 102 LYS cc_start: 0.9181 (mmpt) cc_final: 0.8908 (mmpt) REVERT: H 115 GLU cc_start: 0.8804 (mt-10) cc_final: 0.8495 (mp0) REVERT: H 241 LYS cc_start: 0.8086 (tptp) cc_final: 0.7823 (tppt) REVERT: K 31 ARG cc_start: 0.8378 (mmp-170) cc_final: 0.8064 (mmp80) REVERT: K 95 TYR cc_start: 0.7842 (m-80) cc_final: 0.7274 (m-80) REVERT: L 192 ASP cc_start: 0.7732 (t0) cc_final: 0.7448 (t0) outliers start: 9 outliers final: 3 residues processed: 143 average time/residue: 1.0660 time to fit residues: 162.4309 Evaluate side-chains 98 residues out of total 863 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 95 time to evaluate : 0.808 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 155 ILE Chi-restraints excluded: chain B residue 260 ASP Chi-restraints excluded: chain H residue 190 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 84 optimal weight: 1.9990 chunk 75 optimal weight: 3.9990 chunk 42 optimal weight: 3.9990 chunk 25 optimal weight: 0.9980 chunk 51 optimal weight: 0.6980 chunk 40 optimal weight: 0.6980 chunk 78 optimal weight: 4.9990 chunk 30 optimal weight: 0.8980 chunk 47 optimal weight: 0.0970 chunk 58 optimal weight: 2.9990 chunk 90 optimal weight: 2.9990 overall best weight: 0.6778 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 211 GLN L 31 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4127 r_free = 0.4127 target = 0.119900 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3613 r_free = 0.3613 target = 0.087586 restraints weight = 15490.882| |-----------------------------------------------------------------------------| r_work (start): 0.3557 rms_B_bonded: 3.48 r_work: 0.3409 rms_B_bonded: 3.84 restraints_weight: 0.5000 r_work (final): 0.3409 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7557 moved from start: 0.1279 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 8046 Z= 0.192 Angle : 0.833 31.655 10941 Z= 0.356 Chirality : 0.042 0.168 1254 Planarity : 0.004 0.042 1373 Dihedral : 8.201 93.065 1231 Min Nonbonded Distance : 2.319 Molprobity Statistics. All-atom Clashscore : 8.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.65 % Favored : 96.35 % Rotamer: Outliers : 3.01 % Allowed : 15.41 % Favored : 81.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.69 (0.26), residues: 1015 helix: 2.09 (0.43), residues: 155 sheet: -0.55 (0.25), residues: 414 loop : -1.21 (0.27), residues: 446 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP H 125 HIS 0.006 0.001 HIS H 61 PHE 0.014 0.001 PHE K 37 TYR 0.012 0.001 TYR B 133 ARG 0.008 0.001 ARG H 113 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 128 residues out of total 863 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 102 time to evaluate : 0.810 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 97 GLN cc_start: 0.8868 (tt0) cc_final: 0.8652 (tt0) REVERT: B 126 GLU cc_start: 0.8472 (OUTLIER) cc_final: 0.8083 (mp0) REVERT: B 234 TRP cc_start: 0.8501 (p-90) cc_final: 0.8132 (p-90) REVERT: H 54 ASN cc_start: 0.7414 (t0) cc_final: 0.7113 (p0) REVERT: H 102 LYS cc_start: 0.9179 (mmpt) cc_final: 0.8877 (mmmt) REVERT: H 115 GLU cc_start: 0.9093 (mt-10) cc_final: 0.8679 (mp0) REVERT: H 241 LYS cc_start: 0.8066 (tptp) cc_final: 0.7785 (tppt) REVERT: K 31 ARG cc_start: 0.8294 (mmp-170) cc_final: 0.7996 (mmp80) REVERT: K 34 MET cc_start: 0.8855 (OUTLIER) cc_final: 0.8092 (mtp) REVERT: K 83 MET cc_start: 0.9307 (mtp) cc_final: 0.9025 (mtp) REVERT: K 95 TYR cc_start: 0.8053 (m-80) cc_final: 0.7502 (m-80) REVERT: L 168 GLU cc_start: 0.8225 (mp0) cc_final: 0.7131 (pp20) outliers start: 26 outliers final: 9 residues processed: 117 average time/residue: 1.0975 time to fit residues: 137.0441 Evaluate side-chains 98 residues out of total 863 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 87 time to evaluate : 0.859 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 130 LEU Chi-restraints excluded: chain A residue 160 MET Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 155 ILE Chi-restraints excluded: chain H residue 190 VAL Chi-restraints excluded: chain H residue 211 GLN Chi-restraints excluded: chain K residue 34 MET Chi-restraints excluded: chain L residue 42 ASP Chi-restraints excluded: chain L residue 47 THR Chi-restraints excluded: chain L residue 175 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 49 optimal weight: 2.9990 chunk 42 optimal weight: 0.2980 chunk 89 optimal weight: 1.9990 chunk 6 optimal weight: 4.9990 chunk 46 optimal weight: 0.5980 chunk 99 optimal weight: 5.9990 chunk 98 optimal weight: 0.9980 chunk 48 optimal weight: 1.9990 chunk 7 optimal weight: 0.6980 chunk 38 optimal weight: 0.9980 chunk 90 optimal weight: 0.9980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 61 HIS K 82 GLN ** L 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4114 r_free = 0.4114 target = 0.119691 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3598 r_free = 0.3598 target = 0.087255 restraints weight = 15790.741| |-----------------------------------------------------------------------------| r_work (start): 0.3553 rms_B_bonded: 3.54 r_work: 0.3403 rms_B_bonded: 3.88 restraints_weight: 0.5000 r_work (final): 0.3403 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7534 moved from start: 0.1561 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 8046 Z= 0.189 Angle : 0.813 31.552 10941 Z= 0.347 Chirality : 0.042 0.173 1254 Planarity : 0.004 0.042 1373 Dihedral : 7.544 95.986 1229 Min Nonbonded Distance : 2.307 Molprobity Statistics. All-atom Clashscore : 7.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.04 % Favored : 95.96 % Rotamer: Outliers : 3.01 % Allowed : 17.50 % Favored : 79.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.52 (0.26), residues: 1015 helix: 2.11 (0.42), residues: 155 sheet: -0.38 (0.26), residues: 414 loop : -1.13 (0.28), residues: 446 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP H 125 HIS 0.003 0.001 HIS B 285 PHE 0.013 0.001 PHE B 316 TYR 0.010 0.001 TYR B 133 ARG 0.009 0.000 ARG H 113 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 123 residues out of total 863 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 97 time to evaluate : 0.850 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 105 THR cc_start: 0.6775 (OUTLIER) cc_final: 0.6492 (p) REVERT: B 126 GLU cc_start: 0.8443 (OUTLIER) cc_final: 0.7990 (mp0) REVERT: B 234 TRP cc_start: 0.8541 (p-90) cc_final: 0.8161 (p-90) REVERT: B 284 ASP cc_start: 0.9000 (m-30) cc_final: 0.8799 (m-30) REVERT: H 54 ASN cc_start: 0.7472 (t0) cc_final: 0.7138 (p0) REVERT: H 102 LYS cc_start: 0.9161 (mmpt) cc_final: 0.8846 (mmmt) REVERT: H 115 GLU cc_start: 0.9084 (mt-10) cc_final: 0.8685 (mp0) REVERT: H 241 LYS cc_start: 0.8091 (tptp) cc_final: 0.7806 (tppt) REVERT: H 252 GLU cc_start: 0.8236 (tm-30) cc_final: 0.7983 (tm-30) REVERT: K 19 ARG cc_start: 0.8277 (mmt90) cc_final: 0.7989 (tpp-160) REVERT: K 31 ARG cc_start: 0.8322 (mmp-170) cc_final: 0.8026 (mmp80) REVERT: K 34 MET cc_start: 0.8899 (OUTLIER) cc_final: 0.8376 (mtp) REVERT: K 83 MET cc_start: 0.9307 (mtp) cc_final: 0.9082 (mtp) REVERT: K 95 TYR cc_start: 0.8066 (m-80) cc_final: 0.7499 (m-80) REVERT: L 29 MET cc_start: 0.7364 (mmm) cc_final: 0.6766 (mpp) REVERT: L 168 GLU cc_start: 0.8253 (mp0) cc_final: 0.7201 (pp20) outliers start: 26 outliers final: 9 residues processed: 111 average time/residue: 1.0922 time to fit residues: 129.4417 Evaluate side-chains 98 residues out of total 863 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 86 time to evaluate : 0.867 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 9 MET Chi-restraints excluded: chain A residue 105 THR Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 160 MET Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 155 ILE Chi-restraints excluded: chain B residue 190 VAL Chi-restraints excluded: chain H residue 190 VAL Chi-restraints excluded: chain K residue 34 MET Chi-restraints excluded: chain L residue 175 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 80 optimal weight: 4.9990 chunk 26 optimal weight: 7.9990 chunk 74 optimal weight: 0.9980 chunk 91 optimal weight: 1.9990 chunk 29 optimal weight: 5.9990 chunk 64 optimal weight: 0.5980 chunk 15 optimal weight: 1.9990 chunk 28 optimal weight: 1.9990 chunk 75 optimal weight: 1.9990 chunk 63 optimal weight: 1.9990 chunk 18 optimal weight: 0.9980 overall best weight: 1.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 61 GLN A 78 GLN ** L 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 235 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4079 r_free = 0.4079 target = 0.117016 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3551 r_free = 0.3551 target = 0.084469 restraints weight = 15787.415| |-----------------------------------------------------------------------------| r_work (start): 0.3510 rms_B_bonded: 3.56 r_work: 0.3357 rms_B_bonded: 3.88 restraints_weight: 0.5000 r_work (final): 0.3357 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7561 moved from start: 0.1824 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 8046 Z= 0.290 Angle : 0.854 31.698 10941 Z= 0.367 Chirality : 0.043 0.180 1254 Planarity : 0.004 0.043 1373 Dihedral : 7.724 97.173 1229 Min Nonbonded Distance : 2.294 Molprobity Statistics. All-atom Clashscore : 9.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.43 % Favored : 95.57 % Rotamer: Outliers : 3.71 % Allowed : 19.24 % Favored : 77.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.69 (0.26), residues: 1015 helix: 1.78 (0.42), residues: 155 sheet: -0.47 (0.26), residues: 418 loop : -1.19 (0.28), residues: 442 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP H 125 HIS 0.004 0.001 HIS B 285 PHE 0.015 0.001 PHE B 316 TYR 0.020 0.001 TYR H 59 ARG 0.010 0.001 ARG H 113 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 121 residues out of total 863 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 89 time to evaluate : 0.858 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 105 THR cc_start: 0.6808 (OUTLIER) cc_final: 0.6546 (p) REVERT: B 126 GLU cc_start: 0.8504 (OUTLIER) cc_final: 0.8098 (mp0) REVERT: B 234 TRP cc_start: 0.8581 (p-90) cc_final: 0.8203 (p-90) REVERT: B 284 ASP cc_start: 0.9035 (m-30) cc_final: 0.8821 (m-30) REVERT: H 54 ASN cc_start: 0.7522 (t0) cc_final: 0.7143 (p0) REVERT: H 102 LYS cc_start: 0.9152 (mmpt) cc_final: 0.8849 (mmmt) REVERT: H 115 GLU cc_start: 0.9096 (mt-10) cc_final: 0.8711 (mp0) REVERT: H 241 LYS cc_start: 0.8103 (tptp) cc_final: 0.7804 (tppt) REVERT: K 19 ARG cc_start: 0.8299 (mmt90) cc_final: 0.7958 (tpp-160) REVERT: K 31 ARG cc_start: 0.8420 (mmp-170) cc_final: 0.8118 (mmp80) REVERT: K 34 MET cc_start: 0.8964 (OUTLIER) cc_final: 0.8012 (mtp) REVERT: K 95 TYR cc_start: 0.8053 (m-80) cc_final: 0.7494 (m-80) REVERT: L 29 MET cc_start: 0.7355 (mmm) cc_final: 0.7141 (mtp) REVERT: L 42 ASP cc_start: 0.8259 (t0) cc_final: 0.7879 (t0) REVERT: L 168 GLU cc_start: 0.8276 (mp0) cc_final: 0.7158 (pp20) outliers start: 32 outliers final: 14 residues processed: 107 average time/residue: 0.9648 time to fit residues: 111.4099 Evaluate side-chains 98 residues out of total 863 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 81 time to evaluate : 0.748 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 9 MET Chi-restraints excluded: chain A residue 105 THR Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 160 MET Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 155 ILE Chi-restraints excluded: chain B residue 190 VAL Chi-restraints excluded: chain B residue 287 VAL Chi-restraints excluded: chain B residue 292 ASP Chi-restraints excluded: chain H residue 190 VAL Chi-restraints excluded: chain K residue 34 MET Chi-restraints excluded: chain K residue 98 ILE Chi-restraints excluded: chain K residue 109 ASP Chi-restraints excluded: chain L residue 140 VAL Chi-restraints excluded: chain L residue 175 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 99 optimal weight: 2.9990 chunk 92 optimal weight: 0.7980 chunk 70 optimal weight: 0.0070 chunk 48 optimal weight: 0.9990 chunk 84 optimal weight: 1.9990 chunk 87 optimal weight: 2.9990 chunk 59 optimal weight: 4.9990 chunk 50 optimal weight: 1.9990 chunk 4 optimal weight: 0.6980 chunk 67 optimal weight: 0.1980 chunk 31 optimal weight: 5.9990 overall best weight: 0.5400 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 235 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4132 r_free = 0.4132 target = 0.119891 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3625 r_free = 0.3625 target = 0.087792 restraints weight = 15509.370| |-----------------------------------------------------------------------------| r_work (start): 0.3569 rms_B_bonded: 3.54 r_work: 0.3419 rms_B_bonded: 3.88 restraints_weight: 0.5000 r_work (final): 0.3419 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7506 moved from start: 0.1954 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 8046 Z= 0.168 Angle : 0.823 31.634 10941 Z= 0.346 Chirality : 0.041 0.178 1254 Planarity : 0.004 0.040 1373 Dihedral : 7.621 95.126 1229 Min Nonbonded Distance : 2.309 Molprobity Statistics. All-atom Clashscore : 7.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.74 % Favored : 96.26 % Rotamer: Outliers : 3.01 % Allowed : 19.47 % Favored : 77.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.39 (0.27), residues: 1015 helix: 2.00 (0.42), residues: 155 sheet: -0.15 (0.27), residues: 402 loop : -1.12 (0.27), residues: 458 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP H 125 HIS 0.003 0.001 HIS B 285 PHE 0.013 0.001 PHE B 316 TYR 0.009 0.001 TYR B 133 ARG 0.008 0.000 ARG H 113 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 118 residues out of total 863 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 92 time to evaluate : 0.879 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 105 THR cc_start: 0.6902 (OUTLIER) cc_final: 0.6642 (p) REVERT: B 126 GLU cc_start: 0.8450 (OUTLIER) cc_final: 0.8040 (mp0) REVERT: B 234 TRP cc_start: 0.8539 (p-90) cc_final: 0.8172 (p-90) REVERT: H 54 ASN cc_start: 0.7459 (t0) cc_final: 0.6884 (p0) REVERT: H 57 SER cc_start: 0.8990 (t) cc_final: 0.8505 (m) REVERT: H 69 LYS cc_start: 0.8188 (mtmt) cc_final: 0.7713 (ptmm) REVERT: H 102 LYS cc_start: 0.9129 (mmpt) cc_final: 0.8827 (mmmt) REVERT: H 115 GLU cc_start: 0.9084 (mt-10) cc_final: 0.8703 (mp0) REVERT: H 241 LYS cc_start: 0.8080 (tptp) cc_final: 0.7795 (tppt) REVERT: K 19 ARG cc_start: 0.8298 (mmt90) cc_final: 0.7944 (tpp-160) REVERT: K 31 ARG cc_start: 0.8364 (mmp-170) cc_final: 0.8123 (mmm-85) REVERT: K 34 MET cc_start: 0.8773 (OUTLIER) cc_final: 0.7828 (mtp) REVERT: K 95 TYR cc_start: 0.8029 (m-80) cc_final: 0.7451 (m-80) REVERT: L 42 ASP cc_start: 0.8278 (t0) cc_final: 0.7930 (t0) REVERT: L 114 GLN cc_start: 0.6924 (OUTLIER) cc_final: 0.6570 (pt0) REVERT: L 168 GLU cc_start: 0.8285 (mp0) cc_final: 0.7215 (pp20) outliers start: 26 outliers final: 12 residues processed: 107 average time/residue: 1.0233 time to fit residues: 117.8279 Evaluate side-chains 99 residues out of total 863 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 83 time to evaluate : 0.787 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 105 THR Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 160 MET Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 155 ILE Chi-restraints excluded: chain B residue 190 VAL Chi-restraints excluded: chain H residue 104 THR Chi-restraints excluded: chain H residue 190 VAL Chi-restraints excluded: chain K residue 34 MET Chi-restraints excluded: chain K residue 98 ILE Chi-restraints excluded: chain L residue 47 THR Chi-restraints excluded: chain L residue 114 GLN Chi-restraints excluded: chain L residue 140 VAL Chi-restraints excluded: chain L residue 175 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 83 optimal weight: 0.5980 chunk 86 optimal weight: 0.3980 chunk 47 optimal weight: 0.7980 chunk 23 optimal weight: 0.0870 chunk 48 optimal weight: 0.7980 chunk 32 optimal weight: 9.9990 chunk 0 optimal weight: 4.9990 chunk 59 optimal weight: 4.9990 chunk 24 optimal weight: 3.9990 chunk 25 optimal weight: 2.9990 chunk 70 optimal weight: 0.2980 overall best weight: 0.4358 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 39 GLN ** L 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 191 GLN ** L 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 235 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4137 r_free = 0.4137 target = 0.120824 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3627 r_free = 0.3627 target = 0.088675 restraints weight = 15580.801| |-----------------------------------------------------------------------------| r_work (start): 0.3589 rms_B_bonded: 3.55 r_work: 0.3441 rms_B_bonded: 3.88 restraints_weight: 0.5000 r_work (final): 0.3441 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7500 moved from start: 0.2158 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 8046 Z= 0.158 Angle : 0.823 31.505 10941 Z= 0.346 Chirality : 0.041 0.179 1254 Planarity : 0.004 0.041 1373 Dihedral : 7.256 98.042 1229 Min Nonbonded Distance : 2.289 Molprobity Statistics. All-atom Clashscore : 7.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.45 % Favored : 96.55 % Rotamer: Outliers : 3.01 % Allowed : 20.16 % Favored : 76.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.23 (0.27), residues: 1015 helix: 2.18 (0.42), residues: 155 sheet: 0.02 (0.27), residues: 408 loop : -1.12 (0.27), residues: 452 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP H 132 HIS 0.003 0.001 HIS B 285 PHE 0.013 0.001 PHE B 316 TYR 0.011 0.001 TYR B 133 ARG 0.010 0.000 ARG H 113 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 122 residues out of total 863 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 96 time to evaluate : 0.820 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 105 THR cc_start: 0.6933 (OUTLIER) cc_final: 0.6653 (p) REVERT: A 131 MET cc_start: 0.8188 (OUTLIER) cc_final: 0.7668 (tmt) REVERT: B 126 GLU cc_start: 0.8447 (OUTLIER) cc_final: 0.8040 (mp0) REVERT: B 234 TRP cc_start: 0.8511 (p-90) cc_final: 0.8160 (p-90) REVERT: H 54 ASN cc_start: 0.7493 (t0) cc_final: 0.6923 (p0) REVERT: H 57 SER cc_start: 0.8760 (t) cc_final: 0.8291 (m) REVERT: H 102 LYS cc_start: 0.9142 (mmpt) cc_final: 0.8938 (mmpt) REVERT: H 115 GLU cc_start: 0.9096 (mt-10) cc_final: 0.8742 (mp0) REVERT: H 241 LYS cc_start: 0.8083 (tptp) cc_final: 0.7803 (tppt) REVERT: K 19 ARG cc_start: 0.8290 (mmt90) cc_final: 0.7905 (tpp-160) REVERT: K 31 ARG cc_start: 0.8308 (mmp-170) cc_final: 0.8078 (mmm-85) REVERT: K 34 MET cc_start: 0.8709 (OUTLIER) cc_final: 0.8098 (mtp) REVERT: K 95 TYR cc_start: 0.8042 (m-80) cc_final: 0.7453 (m-80) REVERT: K 98 ILE cc_start: 0.9124 (OUTLIER) cc_final: 0.8824 (pp) REVERT: L 42 ASP cc_start: 0.8319 (t0) cc_final: 0.7985 (t0) REVERT: L 114 GLN cc_start: 0.6827 (OUTLIER) cc_final: 0.6477 (pt0) REVERT: L 168 GLU cc_start: 0.8283 (mp0) cc_final: 0.7282 (pp20) REVERT: L 180 GLN cc_start: 0.8848 (mm-40) cc_final: 0.8065 (mp-120) outliers start: 26 outliers final: 11 residues processed: 115 average time/residue: 1.0184 time to fit residues: 125.7086 Evaluate side-chains 105 residues out of total 863 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 88 time to evaluate : 0.907 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 105 THR Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 131 MET Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 160 MET Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 155 ILE Chi-restraints excluded: chain B residue 190 VAL Chi-restraints excluded: chain B residue 287 VAL Chi-restraints excluded: chain H residue 104 THR Chi-restraints excluded: chain H residue 190 VAL Chi-restraints excluded: chain K residue 34 MET Chi-restraints excluded: chain K residue 98 ILE Chi-restraints excluded: chain L residue 47 THR Chi-restraints excluded: chain L residue 114 GLN Chi-restraints excluded: chain L residue 175 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 50 optimal weight: 2.9990 chunk 92 optimal weight: 1.9990 chunk 73 optimal weight: 0.0070 chunk 43 optimal weight: 5.9990 chunk 24 optimal weight: 0.7980 chunk 21 optimal weight: 0.9990 chunk 36 optimal weight: 2.9990 chunk 37 optimal weight: 0.8980 chunk 98 optimal weight: 0.8980 chunk 13 optimal weight: 1.9990 chunk 54 optimal weight: 3.9990 overall best weight: 0.7200 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4119 r_free = 0.4119 target = 0.117666 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3600 r_free = 0.3600 target = 0.085384 restraints weight = 15892.953| |-----------------------------------------------------------------------------| r_work (start): 0.3566 rms_B_bonded: 3.49 r_work: 0.3422 rms_B_bonded: 3.85 restraints_weight: 0.5000 r_work (final): 0.3422 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7612 moved from start: 0.2222 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 8046 Z= 0.195 Angle : 0.834 31.325 10941 Z= 0.353 Chirality : 0.042 0.181 1254 Planarity : 0.004 0.042 1373 Dihedral : 7.228 97.318 1229 Min Nonbonded Distance : 2.297 Molprobity Statistics. All-atom Clashscore : 7.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.94 % Favored : 96.06 % Rotamer: Outliers : 2.67 % Allowed : 21.67 % Favored : 75.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.25 (0.27), residues: 1015 helix: 2.07 (0.42), residues: 155 sheet: 0.04 (0.27), residues: 405 loop : -1.12 (0.27), residues: 455 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP H 125 HIS 0.003 0.001 HIS B 285 PHE 0.014 0.001 PHE B 316 TYR 0.010 0.001 TYR B 133 ARG 0.010 0.000 ARG H 113 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 110 residues out of total 863 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 87 time to evaluate : 0.816 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 131 MET cc_start: 0.8262 (OUTLIER) cc_final: 0.7686 (ttt) REVERT: B 126 GLU cc_start: 0.8475 (OUTLIER) cc_final: 0.8066 (mp0) REVERT: B 234 TRP cc_start: 0.8482 (p-90) cc_final: 0.8169 (p-90) REVERT: B 244 ILE cc_start: 0.8081 (OUTLIER) cc_final: 0.7877 (mm) REVERT: H 54 ASN cc_start: 0.7479 (t0) cc_final: 0.6944 (p0) REVERT: H 57 SER cc_start: 0.8724 (t) cc_final: 0.8291 (m) REVERT: H 69 LYS cc_start: 0.8155 (mtmt) cc_final: 0.7739 (ptmm) REVERT: H 102 LYS cc_start: 0.9111 (mmpt) cc_final: 0.8774 (mmmt) REVERT: H 115 GLU cc_start: 0.9117 (mt-10) cc_final: 0.8822 (mp0) REVERT: H 241 LYS cc_start: 0.8045 (tptp) cc_final: 0.7775 (tppt) REVERT: K 19 ARG cc_start: 0.8264 (mmt90) cc_final: 0.7862 (tpp-160) REVERT: K 20 LEU cc_start: 0.8468 (mm) cc_final: 0.8183 (mm) REVERT: K 31 ARG cc_start: 0.8252 (mmp-170) cc_final: 0.8050 (mmm-85) REVERT: K 34 MET cc_start: 0.8637 (OUTLIER) cc_final: 0.8159 (mtp) REVERT: K 83 MET cc_start: 0.9190 (mtp) cc_final: 0.8848 (mtp) REVERT: K 95 TYR cc_start: 0.8035 (m-80) cc_final: 0.7431 (m-80) REVERT: L 42 ASP cc_start: 0.8338 (t0) cc_final: 0.8023 (t0) REVERT: L 114 GLN cc_start: 0.6994 (OUTLIER) cc_final: 0.6654 (pt0) REVERT: L 168 GLU cc_start: 0.8298 (mp0) cc_final: 0.7210 (pp20) outliers start: 23 outliers final: 14 residues processed: 101 average time/residue: 1.0630 time to fit residues: 115.8440 Evaluate side-chains 101 residues out of total 863 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 82 time to evaluate : 0.880 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 131 MET Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 160 MET Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 155 ILE Chi-restraints excluded: chain B residue 190 VAL Chi-restraints excluded: chain B residue 244 ILE Chi-restraints excluded: chain B residue 287 VAL Chi-restraints excluded: chain H residue 104 THR Chi-restraints excluded: chain H residue 190 VAL Chi-restraints excluded: chain K residue 34 MET Chi-restraints excluded: chain K residue 98 ILE Chi-restraints excluded: chain L residue 47 THR Chi-restraints excluded: chain L residue 114 GLN Chi-restraints excluded: chain L residue 175 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 67 optimal weight: 1.9990 chunk 56 optimal weight: 0.9980 chunk 44 optimal weight: 4.9990 chunk 11 optimal weight: 1.9990 chunk 93 optimal weight: 0.6980 chunk 46 optimal weight: 0.2980 chunk 12 optimal weight: 0.8980 chunk 85 optimal weight: 0.7980 chunk 25 optimal weight: 0.9980 chunk 23 optimal weight: 0.0170 chunk 37 optimal weight: 0.9990 overall best weight: 0.5418 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4131 r_free = 0.4131 target = 0.118458 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3618 r_free = 0.3618 target = 0.086338 restraints weight = 15850.864| |-----------------------------------------------------------------------------| r_work (start): 0.3580 rms_B_bonded: 3.48 r_work: 0.3439 rms_B_bonded: 3.84 restraints_weight: 0.5000 r_work (final): 0.3439 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7584 moved from start: 0.2360 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 8046 Z= 0.171 Angle : 0.827 31.363 10941 Z= 0.350 Chirality : 0.041 0.177 1254 Planarity : 0.004 0.041 1373 Dihedral : 7.040 96.437 1229 Min Nonbonded Distance : 2.302 Molprobity Statistics. All-atom Clashscore : 7.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.55 % Favored : 96.45 % Rotamer: Outliers : 2.43 % Allowed : 22.02 % Favored : 75.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.15 (0.27), residues: 1015 helix: 2.10 (0.42), residues: 155 sheet: 0.12 (0.28), residues: 403 loop : -1.05 (0.27), residues: 457 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP H 125 HIS 0.003 0.001 HIS B 285 PHE 0.013 0.001 PHE B 316 TYR 0.009 0.001 TYR H 59 ARG 0.010 0.000 ARG H 113 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 111 residues out of total 863 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 90 time to evaluate : 0.777 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 LEU cc_start: 0.7259 (OUTLIER) cc_final: 0.7037 (tp) REVERT: A 105 THR cc_start: 0.6739 (OUTLIER) cc_final: 0.6439 (p) REVERT: A 131 MET cc_start: 0.8199 (OUTLIER) cc_final: 0.7812 (ttt) REVERT: B 126 GLU cc_start: 0.8493 (OUTLIER) cc_final: 0.8088 (mp0) REVERT: B 234 TRP cc_start: 0.8468 (p-90) cc_final: 0.8143 (p-90) REVERT: H 54 ASN cc_start: 0.7443 (t0) cc_final: 0.6893 (p0) REVERT: H 57 SER cc_start: 0.8555 (t) cc_final: 0.8120 (m) REVERT: H 69 LYS cc_start: 0.8079 (mtmt) cc_final: 0.7654 (ptmm) REVERT: H 102 LYS cc_start: 0.9132 (mmpt) cc_final: 0.8778 (mmmt) REVERT: H 115 GLU cc_start: 0.9112 (mt-10) cc_final: 0.8810 (mp0) REVERT: H 241 LYS cc_start: 0.8041 (tptp) cc_final: 0.7774 (tppt) REVERT: K 20 LEU cc_start: 0.8395 (mm) cc_final: 0.8137 (mm) REVERT: K 34 MET cc_start: 0.8614 (OUTLIER) cc_final: 0.8131 (mtp) REVERT: K 83 MET cc_start: 0.9144 (mtp) cc_final: 0.8864 (mtp) REVERT: K 95 TYR cc_start: 0.8040 (m-80) cc_final: 0.7426 (m-80) REVERT: L 42 ASP cc_start: 0.8338 (t0) cc_final: 0.8028 (t0) REVERT: L 114 GLN cc_start: 0.6915 (OUTLIER) cc_final: 0.6572 (pt0) REVERT: L 168 GLU cc_start: 0.8305 (mp0) cc_final: 0.7281 (pp20) REVERT: L 180 GLN cc_start: 0.8798 (mm-40) cc_final: 0.8467 (mp10) outliers start: 21 outliers final: 13 residues processed: 105 average time/residue: 1.0134 time to fit residues: 114.1823 Evaluate side-chains 103 residues out of total 863 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 84 time to evaluate : 0.864 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 105 THR Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 131 MET Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 160 MET Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 155 ILE Chi-restraints excluded: chain B residue 190 VAL Chi-restraints excluded: chain B residue 287 VAL Chi-restraints excluded: chain H residue 104 THR Chi-restraints excluded: chain H residue 190 VAL Chi-restraints excluded: chain K residue 34 MET Chi-restraints excluded: chain K residue 98 ILE Chi-restraints excluded: chain L residue 47 THR Chi-restraints excluded: chain L residue 114 GLN Chi-restraints excluded: chain L residue 175 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 64 optimal weight: 2.9990 chunk 50 optimal weight: 2.9990 chunk 15 optimal weight: 0.6980 chunk 54 optimal weight: 2.9990 chunk 44 optimal weight: 4.9990 chunk 39 optimal weight: 0.8980 chunk 83 optimal weight: 0.6980 chunk 97 optimal weight: 1.9990 chunk 43 optimal weight: 0.7980 chunk 72 optimal weight: 0.7980 chunk 5 optimal weight: 1.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** K 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4151 r_free = 0.4151 target = 0.117804 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3644 r_free = 0.3644 target = 0.085715 restraints weight = 16395.686| |-----------------------------------------------------------------------------| r_work (start): 0.3598 rms_B_bonded: 3.46 r_work: 0.3455 rms_B_bonded: 3.83 restraints_weight: 0.5000 r_work (final): 0.3455 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7657 moved from start: 0.2410 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 8046 Z= 0.209 Angle : 0.849 31.434 10941 Z= 0.362 Chirality : 0.042 0.188 1254 Planarity : 0.004 0.041 1373 Dihedral : 7.125 98.551 1229 Min Nonbonded Distance : 2.290 Molprobity Statistics. All-atom Clashscore : 8.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.94 % Favored : 96.06 % Rotamer: Outliers : 2.43 % Allowed : 22.36 % Favored : 75.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.19 (0.27), residues: 1015 helix: 1.99 (0.41), residues: 155 sheet: 0.18 (0.28), residues: 393 loop : -1.13 (0.27), residues: 467 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP H 125 HIS 0.003 0.001 HIS B 285 PHE 0.014 0.001 PHE B 316 TYR 0.023 0.001 TYR H 59 ARG 0.010 0.001 ARG H 113 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 104 residues out of total 863 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 83 time to evaluate : 1.088 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 62 MET cc_start: 0.7510 (tpp) cc_final: 0.7262 (ttt) REVERT: A 105 THR cc_start: 0.6779 (OUTLIER) cc_final: 0.6476 (p) REVERT: B 126 GLU cc_start: 0.8442 (OUTLIER) cc_final: 0.8023 (mp0) REVERT: B 234 TRP cc_start: 0.8454 (p-90) cc_final: 0.8156 (p-90) REVERT: H 54 ASN cc_start: 0.7367 (t0) cc_final: 0.6898 (p0) REVERT: H 57 SER cc_start: 0.8727 (t) cc_final: 0.8269 (m) REVERT: H 69 LYS cc_start: 0.8109 (mtmt) cc_final: 0.7736 (ptmm) REVERT: H 102 LYS cc_start: 0.9109 (mmpt) cc_final: 0.8812 (mmmt) REVERT: H 115 GLU cc_start: 0.9097 (mt-10) cc_final: 0.8804 (mp0) REVERT: H 241 LYS cc_start: 0.7994 (tptp) cc_final: 0.7728 (tppt) REVERT: K 34 MET cc_start: 0.8570 (OUTLIER) cc_final: 0.8074 (mtp) REVERT: K 83 MET cc_start: 0.9109 (mtp) cc_final: 0.8648 (mtp) REVERT: K 95 TYR cc_start: 0.8014 (m-80) cc_final: 0.7427 (m-80) REVERT: L 42 ASP cc_start: 0.8346 (t0) cc_final: 0.8038 (t0) REVERT: L 114 GLN cc_start: 0.7008 (OUTLIER) cc_final: 0.6685 (pt0) REVERT: L 168 GLU cc_start: 0.8291 (mp0) cc_final: 0.7324 (pp20) REVERT: L 180 GLN cc_start: 0.8755 (mm-40) cc_final: 0.8497 (mp10) outliers start: 21 outliers final: 15 residues processed: 97 average time/residue: 1.3402 time to fit residues: 138.3815 Evaluate side-chains 98 residues out of total 863 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 79 time to evaluate : 0.891 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 105 THR Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 160 MET Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 155 ILE Chi-restraints excluded: chain B residue 190 VAL Chi-restraints excluded: chain B residue 287 VAL Chi-restraints excluded: chain H residue 104 THR Chi-restraints excluded: chain H residue 190 VAL Chi-restraints excluded: chain K residue 34 MET Chi-restraints excluded: chain K residue 79 VAL Chi-restraints excluded: chain K residue 98 ILE Chi-restraints excluded: chain L residue 47 THR Chi-restraints excluded: chain L residue 114 GLN Chi-restraints excluded: chain L residue 175 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 97 optimal weight: 3.9990 chunk 67 optimal weight: 1.9990 chunk 93 optimal weight: 1.9990 chunk 84 optimal weight: 1.9990 chunk 20 optimal weight: 6.9990 chunk 89 optimal weight: 1.9990 chunk 74 optimal weight: 3.9990 chunk 99 optimal weight: 1.9990 chunk 4 optimal weight: 0.5980 chunk 75 optimal weight: 1.9990 chunk 8 optimal weight: 0.7980 overall best weight: 1.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4076 r_free = 0.4076 target = 0.114994 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3546 r_free = 0.3546 target = 0.082387 restraints weight = 16030.814| |-----------------------------------------------------------------------------| r_work (start): 0.3504 rms_B_bonded: 3.49 r_work: 0.3357 rms_B_bonded: 3.83 restraints_weight: 0.5000 r_work (final): 0.3357 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7666 moved from start: 0.2430 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 8046 Z= 0.327 Angle : 0.893 31.416 10941 Z= 0.389 Chirality : 0.044 0.190 1254 Planarity : 0.004 0.043 1373 Dihedral : 7.399 100.398 1229 Min Nonbonded Distance : 2.280 Molprobity Statistics. All-atom Clashscore : 10.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.02 % Favored : 94.98 % Rotamer: Outliers : 2.32 % Allowed : 22.71 % Favored : 74.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.47 (0.26), residues: 1015 helix: 1.65 (0.40), residues: 155 sheet: -0.12 (0.27), residues: 400 loop : -1.14 (0.27), residues: 460 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP H 125 HIS 0.004 0.001 HIS B 285 PHE 0.017 0.002 PHE B 316 TYR 0.020 0.002 TYR H 59 ARG 0.011 0.001 ARG H 113 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2030 Ramachandran restraints generated. 1015 Oldfield, 0 Emsley, 1015 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 102 residues out of total 863 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 82 time to evaluate : 0.853 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 62 MET cc_start: 0.7662 (tpp) cc_final: 0.7413 (ttt) REVERT: A 105 THR cc_start: 0.6783 (OUTLIER) cc_final: 0.6487 (p) REVERT: B 126 GLU cc_start: 0.8594 (OUTLIER) cc_final: 0.8184 (mp0) REVERT: B 234 TRP cc_start: 0.8508 (p-90) cc_final: 0.8172 (p-90) REVERT: H 54 ASN cc_start: 0.7404 (t0) cc_final: 0.6869 (p0) REVERT: H 57 SER cc_start: 0.9028 (t) cc_final: 0.8546 (m) REVERT: H 102 LYS cc_start: 0.9137 (mmpt) cc_final: 0.8828 (mmmt) REVERT: H 115 GLU cc_start: 0.9098 (mt-10) cc_final: 0.8774 (mp0) REVERT: H 169 LYS cc_start: 0.7560 (pptt) cc_final: 0.7237 (pmtt) REVERT: H 241 LYS cc_start: 0.8058 (tptp) cc_final: 0.7769 (tppt) REVERT: K 18 LEU cc_start: 0.9068 (tm) cc_final: 0.8867 (tt) REVERT: K 34 MET cc_start: 0.8748 (OUTLIER) cc_final: 0.8180 (mtp) REVERT: K 95 TYR cc_start: 0.8026 (m-80) cc_final: 0.7444 (m-80) REVERT: L 42 ASP cc_start: 0.8316 (t0) cc_final: 0.7939 (t0) REVERT: L 114 GLN cc_start: 0.7233 (OUTLIER) cc_final: 0.6921 (pt0) REVERT: L 180 GLN cc_start: 0.8865 (mm-40) cc_final: 0.8528 (mp10) outliers start: 20 outliers final: 13 residues processed: 97 average time/residue: 1.0417 time to fit residues: 108.3460 Evaluate side-chains 95 residues out of total 863 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 78 time to evaluate : 0.900 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 105 THR Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 160 MET Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 155 ILE Chi-restraints excluded: chain B residue 190 VAL Chi-restraints excluded: chain B residue 287 VAL Chi-restraints excluded: chain H residue 104 THR Chi-restraints excluded: chain H residue 190 VAL Chi-restraints excluded: chain K residue 34 MET Chi-restraints excluded: chain K residue 98 ILE Chi-restraints excluded: chain L residue 47 THR Chi-restraints excluded: chain L residue 114 GLN Chi-restraints excluded: chain L residue 175 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 60 optimal weight: 0.0980 chunk 12 optimal weight: 0.7980 chunk 15 optimal weight: 1.9990 chunk 56 optimal weight: 0.3980 chunk 75 optimal weight: 4.9990 chunk 72 optimal weight: 0.9980 chunk 76 optimal weight: 0.9980 chunk 73 optimal weight: 0.7980 chunk 19 optimal weight: 4.9990 chunk 80 optimal weight: 5.9990 chunk 81 optimal weight: 6.9990 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4117 r_free = 0.4117 target = 0.117650 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3596 r_free = 0.3596 target = 0.085087 restraints weight = 15891.754| |-----------------------------------------------------------------------------| r_work (start): 0.3564 rms_B_bonded: 3.49 r_work: 0.3420 rms_B_bonded: 3.85 restraints_weight: 0.5000 r_work (final): 0.3420 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7617 moved from start: 0.2511 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 8046 Z= 0.197 Angle : 0.863 31.370 10941 Z= 0.370 Chirality : 0.042 0.187 1254 Planarity : 0.004 0.040 1373 Dihedral : 7.213 99.254 1229 Min Nonbonded Distance : 2.288 Molprobity Statistics. All-atom Clashscore : 8.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.45 % Favored : 96.55 % Rotamer: Outliers : 2.20 % Allowed : 22.60 % Favored : 75.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.33 (0.26), residues: 1015 helix: 1.89 (0.41), residues: 155 sheet: 0.07 (0.28), residues: 397 loop : -1.19 (0.26), residues: 463 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP H 125 HIS 0.004 0.001 HIS L 214 PHE 0.014 0.001 PHE B 316 TYR 0.013 0.001 TYR H 59 ARG 0.010 0.001 ARG H 113 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7888.95 seconds wall clock time: 135 minutes 30.62 seconds (8130.62 seconds total)