Please reference use of the software as:
Version: 2.8.0 for linux-ifort made on Jul 22 2009 at 02:57:53
Licenced to: Global Phasing Ltd (newton-old)
Parsing of the BUSTER cardfile
TITLE : autoBUSTER refinement Cell information (explanation) Symmetry information (explanation) Using CCP4 X-ray form factors. Missing structure chemical composition (explanation) Using ATOM block for chemical composition. Shell informationParsing of the TNT cardfile
Reading observations file
List of rejected reflexions (explanation) Number of reflexions in input: 21874 Number of accepted reflexions: 21019 Number of rejected reflexions: 855 Reflexions in test set: 1669 (explanation) Reflexions in working set: 19350 (explanation)
1. Generating initial model
2.10 * Shannon sampling rate. NX NY NZ: 128 240 120 Effective Shannon rates are: 2.13 2.55 2.22 Allocated BUFFER of size: 14.282 Mb. Allocated BUFAUX of size: 14.282 Mb. Initial Geometry Information (explanation) No missing atoms declared Summary of model volumes (explanation) No missing atoms declared: no prior computed Computing bulk solvent model scattering NCSMASK PDB radius for solvent mask: 2.15 Angstrom running PDBSET (setting cell and spacegroup P1) ... done running NCSMASK [1] (creating mask, SMOOTH 1.23848) ... done running MAPMASK (converting mask to map) ... done Generation of babslv by theta-filter (explanation) Electron density in frg mask: 0.420 Å-1 (explanation) FOBS put on rough absolute scale by Wilson plot : K = 0.15824E+02 B = -7.619 Setting starting scale K to value from Wilson scaling: 15.82403 Setting starting scale B to value from Wilson scaling: -7.61948Cycle 001: MaxLik scaling and refinement
MaxLik Scaling Cycle 001 (explanation) Wilson plot Statistics in resolution bins just after scaling (explanation) :
<Log-Likelihood> of null-hypothesis (explanation)Structure Factor Amplitudes (explanation) Average Figure of Merit (explanation) Switching off refinement of overall temperature factor Added B = 3.6616 Å2 to all atoms in fragment Added B = 3.6616 Å2 to B_SOLV
gelly refinement module Developed by O. S. Smart, C. Flensburg, W. Paciorek, C. Vonrhein, M. Brandl, T. O. Womack and G. Bricogne Copyright © 2006, 2007 Global Phasing Ltd. All rights reserved. gelly module compilation date Jul 22 2009 02:55:39 gelly uses routines from TNT geometry. References: Tronrud, D. E., Ten Eyck, L. F., Matthews, B. W. (1987) "An Efficient General-Purpose Least-Squares Refinement Program for Macromolecular Structures". Acta Crystallogr A, 43:489-501. Tronrud, D. E. (1997). "The TNT Refinement Package", in Macromolecular Crystallography, Part B, Eds Charlie Carter and Robert Sweet, Methods in Enzymology, 277:306-319. wildcard matching function by Julian Robichaux http://www.nsftools.com Control flags set to: -autoncs -screen \ 100 -screen_sigma \ 3.0 Setting up tnt routines including license check: TNT Stereochemistry Program Version: 5.20.0.0 Licence for Global Phasing Ltd (newton-old) is valid Using TNT geometry routines to load the tnt control file: gelly.tnt Using TNT routines to load initial coordinates from file fragment.cor Have copied information for 4578 atoms from TNT to gelly's store The TNT WEIGHT cards used this run: -----WEIGHT BOND 2.0 -----WEIGHT ANGLE 2.0 -----WEIGHT IMPROPER 0.0 -----WEIGHT TORSION 2.0 -----WEIGHT PSEUDO 0.0 -----WEIGHT TRIGONAL 2.0 -----WEIGHT PLANE 5.0 -----WEIGHT CONTACT 5.0 -----WEIGHT BCORREL 20.0 -----WEIGHT CHIRAL 5.0 -----WEIGHT NCS 50.0 -----WEIGHT IDEAL 4.0 -----WEIGHT RFACTOR 11.81 Dictionary versions picked up from NOTE BUSTER_RESTRAINT_DICT cards as: ------ protgeo_eh99.dat (V1.6) 20090612 STANDARD AMINO ACID DICTIONARY. BONDS AND ANGLES FROM ENGH AND HUBER EH99. OTHER VALUES BASED ON PREVIOUS TNT OR TAKEN FROM CCP4. ------ exoticaa.dat (V1.3.2.1) 20090706 COLLECTION OF NON-STANDARD AMINO ACIDS, MAINLY EH91 WITHOUT IDEAL DISTANCE INFO ------ nuclgeo.dat (V1.13) 20090617 ------ bcorrel.dat (V1.15) 20080423 ------ contact.dat (V1.15) 20070207 ------ idealdist_contact.dat (V1.3.2.1) 20090706 IDEAL-DISTANCE CONTACT TERM DATA AS USED IN PROLSQ. VALUES USED HERE ARE BASED ON THE REFMAC 5.5 IMPLEMENTATION. ------ assume.dat (V1.9) 20090602 Have picked up spacegroup name for pdb output as 'P 21 21 2 ' Setting up Chain/Residue arrays Have command line specification -autoncs* Have found 1 NCS relations Pairwise matching residue number and type between chains: A B A . all B . Table key-- all : two chains have 100% match and same number of residues multi : ditto and they contribute to a multi chain ncs cluster ***% : two chains have >80% matching residue number/type - : chains appear to be unrelated chain A have identified ncs to 1 other chains. So will weight each autoncs by ( 2.000/#)= 2.0000 chain B have identified ncs to 1 other chains. So will weight each autoncs by ( 2.000/#)= 2.0000 For .Gelly cards produced see below - after pruning Setting up BUSTER_SET groups Have found 34 BUSTER_SET cards Now silently applying automatic/dictionary set definitions. For a verbose listing use '-verbose_set' flag. Applying user defined set definitions: =====NOTE BUSTER_SET ncsautoXcld = Water --> set 'ncsautoXcld' now has 0 atoms =====NOTE BUSTER_SET ncsautoABset = Chain_A \ ncsautoXcld --> set 'ncsautoABset' now has 2290 atoms Have defined 14 sets: set: 'All' has 4578 atoms in 562 residues - automatically defined set: 'Empty' has 0 atoms in 0 residues - automatically defined set: 'ExoticAA' has 0 atoms in 0 residues - defined by dictionary file set: 'NotHET' has 4576 atoms in 560 residues - automatically defined set: 'Chain_A' has 2290 atoms in 281 residues - automatically defined set: 'Chain_B' has 2288 atoms in 281 residues - automatically defined set: 'Water' has 0 atoms in 0 residues - defined by dictionary file set: 'StdProtein' has 4578 atoms in 562 residues - defined by dictionary file set: 'Protein' has 4578 atoms in 562 residues - defined by dictionary file set: 'Back' has 2241 atoms in 562 residues - defined by dictionary file set: 'Side' has 2337 atoms in 534 residues - defined by dictionary file set: 'Other' has 0 atoms in 0 residues - defined by dictionary file set: 'ncsautoXcld' has 0 atoms in 0 residues - user specified set: 'ncsautoABset' has 2290 atoms in 281 residues - user specified Interpreting CONSTANT cards: =====CONSTANT OCC Have found and interpreted 1 CONSTANT cards in the TNT input. Before any COMBINE - Number of atoms with fixed xyz = 0 Before any COMBINE - Number of atoms with fixed B = 0 Before any COMBINE - Number of atoms with fixed OCC = 4578 Before any COMBINE - Number of atoms with fixed BIJ = 4578 cf total number of atoms = 4578 There are no COMBINE cards to be found in the TNT card input There are no NOTE BUSTER_COMBINE_RES cards to be found in the TNT card input RANGE allowed for B variables in refinement: from 3.00000 to 300.00000 No 'NOTE BUSTER_TARGET' cards or -target?? args found (used to read coordinates files for soft ncs to external) No 'NOTE BUSTER_OCCSUM' cards found - so not using sum of occupancy restraints No 'NOTE BUSTER_DISTANCE' cards found - so not setting up any additional atom-atom distance restraints No 'NOTE BUSTER_UTILANGLE' cards found - so not setting up any additional restraints on any angle No 'NOTE BUSTER_UTILTOR' cards found - so not setting up any additional sinusoidal restraints on torsions --- Have some similarity definitions Similarity restraints on RMSD use superposition routines from: Coutsias, E.A., Seok, C., Dill, K.A.(2004) "Using quaternions to calculate RMSD", J. Comput. Chem., 25:1849-1857 Have found 1 'NOTE BUSTER_SIM_DEFINE' cards Maximum number of chains involved in any SIM group (excluding the template)= 1 Interpreting card: NOTE BUSTER_SIM_DEFINE ncsautoAB ncsautoABset B Number of atoms in template set= 2290 Number of related chains (other than template) in SIM set= 1 List of chains to be restrained (excluding template)= B Pairwise RMSD, XYZ in Angstroms, for SIM group: ncsautoAB A B A ----- ----- B 0.787 ----- Overall RMSD,XYZ for the SIM group is 0.787 Angstroms Pairwise rms deviation of [individual B's minus their set/chain average] in Angs**2 A B Bavg A ----- ----- 35.19 B 7.15 ----- 39.55 Overall RMSD,B for the SIM group is 7.149 Angs**2 The number of common atoms for the above fits: A B A ----- ----- B 2288 ----- (compared to the template set that has 2290 atoms in it) List of atoms that are absent in one or more chains for this group: A B N 7 + - CG2 7 + - (key + atom present for this chain - atom absent for this chain) transforms for each of the superpositions orthogonal matrix r11 r12 r13 r21 r22 r23 r31 r32 r33 tx ty tz (PDBSET syntax): TRANS_AB -0.999484 -0.031600 -0.005827 0.031663 -0.999437 -0.011127 -0.005473 -0.011306 0.999921 121.751 255.769 -34.833 reverse transforms TRANS_BA -0.999484 0.031663 -0.005473 -0.031600 -0.999437 -0.011306 -0.005827 -0.011127 0.999921 113.399 259.078 38.386 Setting up LSSR interatomic distance restraints Interpreting card: NOTE BUSTER_SIM_RESTRAIN_LSSR ncsautoAB 2.000 setting up interatomic distance pair restraints with: Dmin= 0.00 Dmax= 5.50 sigma= 0.20 Vmax= 10.00 weight= 2.00 number of distance pairs defined for this set is 29927 Have not supplied either '-sim_swap_equiv' or '-sim_swap_equiv_plus' argument so will not try swaping equivalent atoms to improve NCS and/or target agreement. NCS by LSSR outlier analysis -autoncs option automatic NCS prune routine -------- Residues pruned out by gradient condition: A|20 A|21 A|27 A|57 A|58 A|74 A|81 A|82 A|83 A|84 A|96 A|105 A|106 A|107 A|108 A|117 A|132 A|141 A|144 A|145 A|146 A|149 A|155 A|159 A|178 A|188 A|191 A|200 A|204 A|205 A|207 A|208 A|223 A|269 A|273 B|20 B|21 B|27 B|57 B|58 B|74 B|81 B|82 B|83 B|84 B|96 B|105 B|106 B|107 B|108 B|117 B|132 B|141 B|144 B|145 B|146 B|149 B|155 B|159 B|183 B|188 B|191 B|200 B|204 B|205 B|208 B|223 B|269 B|273 Residues pruned out by function/max condition: A|9 A|10 A|11 A|12 A|13 A|19 A|20! A|28 A|30 A|31 A|72 A|85 A|86 A|87 A|88 A|89 A|90 A|91 A|93 A|94 A|98 A|116 A|117! A|120 A|121 A|122 A|123 A|184 A|185 A|186 A|187 A|205! A|208! A|214 A|215 A|216 A|217 A|218 A|219 A|220 A|222 A|230 A|242 A|247 B|7 B|9 B|10 B|11 B|12 B|13 B|19 B|20! B|28 B|30 B|31 B|72 B|85 B|86 B|87 B|88 B|89 B|90 B|91 B|93 B|94 B|98 B|116 B|117! B|120 B|121 B|122 B|123 B|184 B|185 B|186 B|187 B|205! B|208! B|214 B|215 B|216 B|217 B|218 B|219 B|220 B|222 B|230 B|242 B|247 Total number of residues pruned out is 150 out of 561 participating Number of LSSR restraints pruned out is 12811 this is 42.8% of the total -autoncs .Gelly cards suitable for adaptation for manual definition/pruning (note auto pruning is done in a slightly different way so exact results may differ slightly) -autoncs option .Gelly cards also written to file auto_gelly_cards.txt NOTE BUSTER_SET ncsautoXcld = Water # card added - produced by -autoncs NOTE BUSTER_SET ncsautoXcld = ncsautoXcld + { A|9 A|10 A|11 A|12 A|13 A|19 } # card added - produced by -autoncs NOTE BUSTER_SET ncsautoXcld = ncsautoXcld + { A|20 A|21 A|27 A|28 A|30 A|31 } # card added - produced by -autoncs NOTE BUSTER_SET ncsautoXcld = ncsautoXcld + { A|57 A|58 A|72 A|74 A|81 A|82 } # card added - produced by -autoncs NOTE BUSTER_SET ncsautoXcld = ncsautoXcld + { A|83 A|84 A|85 A|86 A|87 A|88 } # card added - produced by -autoncs NOTE BUSTER_SET ncsautoXcld = ncsautoXcld + { A|89 A|90 A|91 A|93 A|94 A|96 } # card added - produced by -autoncs NOTE BUSTER_SET ncsautoXcld = ncsautoXcld + { A|98 A|105 A|106 A|107 A|108 } # card added - produced by -autoncs NOTE BUSTER_SET ncsautoXcld = ncsautoXcld + { A|116 A|117 A|120 A|121 A|122 } # card added - produced by -autoncs NOTE BUSTER_SET ncsautoXcld = ncsautoXcld + { A|123 A|132 A|141 A|144 A|145 } # card added - produced by -autoncs NOTE BUSTER_SET ncsautoXcld = ncsautoXcld + { A|146 A|149 A|155 A|159 A|178 } # card added - produced by -autoncs NOTE BUSTER_SET ncsautoXcld = ncsautoXcld + { A|184 A|185 A|186 A|187 A|188 } # card added - produced by -autoncs NOTE BUSTER_SET ncsautoXcld = ncsautoXcld + { A|191 A|200 A|204 A|205 A|207 } # card added - produced by -autoncs NOTE BUSTER_SET ncsautoXcld = ncsautoXcld + { A|208 A|214 A|215 A|216 A|217 } # card added - produced by -autoncs NOTE BUSTER_SET ncsautoXcld = ncsautoXcld + { A|218 A|219 A|220 A|222 A|223 } # card added - produced by -autoncs NOTE BUSTER_SET ncsautoXcld = ncsautoXcld + { A|230 A|242 A|247 A|269 A|273 } # card added - produced by -autoncs NOTE BUSTER_SET ncsautoABset = Chain_A \ ncsautoXcld # card added - produced by -autoncs NOTE BUSTER_SIM_DEFINE ncsautoAB ncsautoABset B # card added - produced by -autoncs NOTE BUSTER_SIM_RESTRAIN_LSSR ncsautoAB 2.000 # card added - produced by -autoncs LSSR function contribution before pruning 132828.0 after pruning 21573.6 Graph of which residues pruned from LSSR: ncs_pruned.mtv Graph of LSSR function outliers ncs_function_outliers.mtv Graph of LSSR gradient outliers ncs_gradient_outliers.mtv LSSR - analysis of distance difference distribution for NCS DeltaD less than 0.5 Angs: proportion of population= 97.73% average DeltaD of subset 0.035 Angs Histogram of LSSR deltaD distribution ncs_histogram.mtv No 'NOTE BUSTER_TLS_SET' cards found - so no TLS constraints will be used Number of parameters to describe molecular conformation = 18312 Number of free parameters to be adjusted in refinement = 18312 No command line argument '-tnt_fn' so will use gelly to do geometry function calculations Getting symmetry operators from TNT. gelly will classify symmetry using pdb-like convention: SYMOP SYMMETRY NNNMMM OPERATOR 1555 X,Y,Z 2555 -X,-Y,Z 3555 1/2-X,1/2+Y,-Z 4555 1/2+X,1/2-Y,-Z where NNN -> operator number and MMM -> translation vector Ideal-distance contact term setup: Restraint function constants (normally values got from NOTE BUSTER_IDEAL_CONTACT_* cards) Sigma for general contacts 0.200 Angs Sigma for 1-4 contacts 0.200 Angs (contacts across a torsion) Sigma for HBOND pairs 0.200 Angs (contacts between HB_types A and D or B's) Contact distance increment for each atom in HBOND -0.150 Angs Contact distance increment for 1-4 with an O atom -0.100 Angs Contact distance increment for 1-4 with an N atom -0.100 Angs Contact distance increment for 1-4 with an C atom -0.150 Angs Contact distance increment for 1-4 with any other atom -0.150 Angs Have matched 21 residue-type records and will use 20 ccp4 energy atomtypes All atoms matched for ccp4 atom type - so ideal contact will be used for all contacts (rather than TNT short). Using gelly special position handling. (For TNT instead rerun with argument '-special_tnt') TERM weight number TNT_fn Gelly_fn diff BOND 2.000 4718 12264.675 12264.675 0.000 ANGL 2.000 6406 50141.482 50141.482 0.000 IMPR 0.000 0 0.000 0.000 0.000 TORS 2.000 1605 5219.226 5219.227 0.000 TRIG 2.000 110 19.130 19.130 0.000 PLAN 5.000 666 38127.958 38127.958 0.000 CONT 5.000 0 107895.305 0.000 107895.305 BCOR 20.000 4718 151612.426 151612.426 0.000 Switching torsion functionial form to sinusoidal rather than split harmonic functional. if you want this not to happen then rerun with '-torsharm' Weight for sinusoidal torsion= 2.000 Torsion angles split into peptide omega and other Number of peptide omega angles is 556 Number of other torsion is 1049 Peptide omega angles are monitored rather than directly restrained (PLANE used instead). Now apply the fix to get correct restraints for cis PRO residues Have got 4 bonds records and 8 angles from GEOMETRY cards for the special PROC residue Apply the fix to cis PRO residue A|90 because omega torsion A|89:CA(GLU)=A|89:C(GLU)=A|90:N(PRO)=A|90:CA(PRO) is -63.20 degrees Fix up bond A|90:CA=CB (PRO) ideal from 1.531 to 1.533 actual= 1.521, sigma from 0.020 to 0.018 Angs Fix up bond A|90:CB=CG (PRO) ideal from 1.495 to 1.506 actual= 1.461, sigma from 0.050 to 0.039 Angs Fix up bond A|90:CG=CD (PRO) ideal from 1.502 to 1.512 actual= 1.455, sigma from 0.033 to 0.027 Angs Fix up bond A|90:CD=N (PRO) ideal from 1.474 to 1.474 actual= 1.458, sigma from 0.014 to 0.014 Angs Fix up angle A|89:C(GLU)=A|90:N(PRO)=A|90:CA(PRO) ideal from 119.3 to 127.0 actual= 127.4, sigma from 1.5 to 2.4 Degs Fix up angle A|89:C(GLU)=A|90:N(PRO)=A|90:CD(PRO) ideal from 128.4 to 120.6 actual= 121.8, sigma from 2.1 to 2.2 Degs Fix up angle A|90:N=CA=CB (PRO) ideal from 103.3 to 102.6 actual= 104.2, sigma from 1.2 to 1.1 Degs Fix up angle A|90:CB=CA=C (PRO) ideal from 111.7 to 112.0 actual= 112.5, sigma from 2.1 to 2.5 Degs Fix up angle A|90:CA=CB=CG (PRO) ideal from 104.8 to 104.0 actual= 104.4, sigma from 1.9 to 1.9 Degs Fix up angle A|90:CB=CG=CD (PRO) ideal from 106.5 to 105.4 actual= 112.0, sigma from 3.9 to 2.3 Degs Fix up angle A|90:CG=CD=N (PRO) ideal from 103.2 to 103.8 actual= 101.5, sigma from 1.5 to 1.2 Degs Fix up angle A|90:CA=N=CD (PRO) ideal from 111.7 to 111.5 actual= 110.5, sigma from 1.4 to 1.4 Degs Apply the fix to cis PRO residue A|102 because omega torsion A|101:CA(PRO)=A|101:C(PRO)=A|102:N(PRO)=A|102:CA(PRO) is -0.86 degrees Fix up bond A|102:CA=CB (PRO) ideal from 1.531 to 1.533 actual= 1.536, sigma from 0.020 to 0.018 Angs Fix up bond A|102:CB=CG (PRO) ideal from 1.495 to 1.506 actual= 1.495, sigma from 0.050 to 0.039 Angs Fix up bond A|102:CG=CD (PRO) ideal from 1.502 to 1.512 actual= 1.519, sigma from 0.033 to 0.027 Angs Fix up bond A|102:CD=N (PRO) ideal from 1.474 to 1.474 actual= 1.480, sigma from 0.014 to 0.014 Angs Fix up angle A|101:C(PRO)=A|102:N(PRO)=A|102:CA(PRO) ideal from 119.3 to 127.0 actual= 125.4, sigma from 1.5 to 2.4 Degs Fix up angle A|101:C(PRO)=A|102:N(PRO)=A|102:CD(PRO) ideal from 128.4 to 120.6 actual= 122.8, sigma from 2.1 to 2.2 Degs Fix up angle A|102:N=CA=CB (PRO) ideal from 103.3 to 102.6 actual= 103.4, sigma from 1.2 to 1.1 Degs Fix up angle A|102:CB=CA=C (PRO) ideal from 111.7 to 112.0 actual= 113.8, sigma from 2.1 to 2.5 Degs Fix up angle A|102:CA=CB=CG (PRO) ideal from 104.8 to 104.0 actual= 105.9, sigma from 1.9 to 1.9 Degs Fix up angle A|102:CB=CG=CD (PRO) ideal from 106.5 to 105.4 actual= 107.8, sigma from 3.9 to 2.3 Degs Fix up angle A|102:CG=CD=N (PRO) ideal from 103.2 to 103.8 actual= 104.9, sigma from 1.5 to 1.2 Degs Fix up angle A|102:CA=N=CD (PRO) ideal from 111.7 to 111.5 actual= 111.2, sigma from 1.4 to 1.4 Degs Apply the fix to cis PRO residue A|187 because omega torsion A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO) is -59.99 degrees Fix up bond A|187:CA=CB (PRO) ideal from 1.531 to 1.533 actual= 1.507, sigma from 0.020 to 0.018 Angs Fix up bond A|187:CB=CG (PRO) ideal from 1.495 to 1.506 actual= 1.542, sigma from 0.050 to 0.039 Angs Fix up bond A|187:CG=CD (PRO) ideal from 1.502 to 1.512 actual= 1.456, sigma from 0.033 to 0.027 Angs Fix up bond A|187:CD=N (PRO) ideal from 1.474 to 1.474 actual= 1.474, sigma from 0.014 to 0.014 Angs Fix up angle A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO) ideal from 119.3 to 127.0 actual= 130.7, sigma from 1.5 to 2.4 Degs Fix up angle A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO) ideal from 128.4 to 120.6 actual= 98.2, sigma from 2.1 to 2.2 Degs Fix up angle A|187:N=CA=CB (PRO) ideal from 103.3 to 102.6 actual= 103.3, sigma from 1.2 to 1.1 Degs Fix up angle A|187:CB=CA=C (PRO) ideal from 111.7 to 112.0 actual= 112.8, sigma from 2.1 to 2.5 Degs Fix up angle A|187:CA=CB=CG (PRO) ideal from 104.8 to 104.0 actual= 104.2, sigma from 1.9 to 1.9 Degs Fix up angle A|187:CB=CG=CD (PRO) ideal from 106.5 to 105.4 actual= 107.7, sigma from 3.9 to 2.3 Degs Fix up angle A|187:CG=CD=N (PRO) ideal from 103.2 to 103.8 actual= 103.8, sigma from 1.5 to 1.2 Degs Fix up angle A|187:CA=N=CD (PRO) ideal from 111.7 to 111.5 actual= 113.2, sigma from 1.4 to 1.4 Degs Apply the fix to cis PRO residue B|19 because omega torsion B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)=B|19:CA(PRO) is 62.54 degrees Fix up bond B|19:CA=CB (PRO) ideal from 1.531 to 1.533 actual= 1.491, sigma from 0.020 to 0.018 Angs Fix up bond B|19:CB=CG (PRO) ideal from 1.495 to 1.506 actual= 1.675, sigma from 0.050 to 0.039 Angs Fix up bond B|19:CG=CD (PRO) ideal from 1.502 to 1.512 actual= 1.392, sigma from 0.033 to 0.027 Angs Fix up bond B|19:CD=N (PRO) ideal from 1.474 to 1.474 actual= 1.471, sigma from 0.014 to 0.014 Angs Fix up angle B|18:C(VAL)=B|19:N(PRO)=B|19:CA(PRO) ideal from 119.3 to 127.0 actual= 119.0, sigma from 1.5 to 2.4 Degs Fix up angle B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO) ideal from 128.4 to 120.6 actual= 11.4, sigma from 2.1 to 2.2 Degs Fix up angle B|19:N=CA=CB (PRO) ideal from 103.3 to 102.6 actual= 99.6, sigma from 1.2 to 1.1 Degs Fix up angle B|19:CB=CA=C (PRO) ideal from 111.7 to 112.0 actual= 110.2, sigma from 2.1 to 2.5 Degs Fix up angle B|19:CA=CB=CG (PRO) ideal from 104.8 to 104.0 actual= 103.5, sigma from 1.9 to 1.9 Degs Fix up angle B|19:CB=CG=CD (PRO) ideal from 106.5 to 105.4 actual= 105.2, sigma from 3.9 to 2.3 Degs Fix up angle B|19:CG=CD=N (PRO) ideal from 103.2 to 103.8 actual= 103.8, sigma from 1.5 to 1.2 Degs Fix up angle B|19:CA=N=CD (PRO) ideal from 111.7 to 111.5 actual= 118.7, sigma from 1.4 to 1.4 Degs Apply the fix to cis PRO residue B|102 because omega torsion B|101:CA(PRO)=B|101:C(PRO)=B|102:N(PRO)=B|102:CA(PRO) is 0.53 degrees Fix up bond B|102:CA=CB (PRO) ideal from 1.531 to 1.533 actual= 1.534, sigma from 0.020 to 0.018 Angs Fix up bond B|102:CB=CG (PRO) ideal from 1.495 to 1.506 actual= 1.508, sigma from 0.050 to 0.039 Angs Fix up bond B|102:CG=CD (PRO) ideal from 1.502 to 1.512 actual= 1.515, sigma from 0.033 to 0.027 Angs Fix up bond B|102:CD=N (PRO) ideal from 1.474 to 1.474 actual= 1.478, sigma from 0.014 to 0.014 Angs Fix up angle B|101:C(PRO)=B|102:N(PRO)=B|102:CA(PRO) ideal from 119.3 to 127.0 actual= 124.9, sigma from 1.5 to 2.4 Degs Fix up angle B|101:C(PRO)=B|102:N(PRO)=B|102:CD(PRO) ideal from 128.4 to 120.6 actual= 123.1, sigma from 2.1 to 2.2 Degs Fix up angle B|102:N=CA=CB (PRO) ideal from 103.3 to 102.6 actual= 103.4, sigma from 1.2 to 1.1 Degs Fix up angle B|102:CB=CA=C (PRO) ideal from 111.7 to 112.0 actual= 113.8, sigma from 2.1 to 2.5 Degs Fix up angle B|102:CA=CB=CG (PRO) ideal from 104.8 to 104.0 actual= 105.9, sigma from 1.9 to 1.9 Degs Fix up angle B|102:CB=CG=CD (PRO) ideal from 106.5 to 105.4 actual= 107.9, sigma from 3.9 to 2.3 Degs Fix up angle B|102:CG=CD=N (PRO) ideal from 103.2 to 103.8 actual= 104.9, sigma from 1.5 to 1.2 Degs Fix up angle B|102:CA=N=CD (PRO) ideal from 111.7 to 111.5 actual= 111.6, sigma from 1.4 to 1.4 Degs Weight for ideal-distance contact term= 4.000 MaxLik Scaling Cycle 0002 (explanation) Initial functional value = 1.125014E+06 rms gradient= 907.327 X-ray contribution to function value = 7.357416E+05 Geometry contribution (inc ncs) = 3.892725E+05 Geometry function summary term number weight rms GooF function fn/numb ================================================================================================ BOND bond lengths (angs) 4718 2.000 0.0224 1.142 12308.47 2.609 ANGL bond angles (degs) 6406 2.000 3.11 1.944 48431.16 7.560 TORS split-harmonic tors 1049 0.000 24.68 1.577 0.00 0.000 SINTOR sinusoidal tors 1049 2.000 24.68 3511.78 3.348 TRIG.onal planes (angs) 110 2.000 0.0059 0.295 19.13 0.174 PLAN general plane (angs) 666 5.000 0.0677 3.384 38127.96 57.249 BCORrelations (angs*2) 4718 20.000 7.429 1.268 151612.43 32.135 CONT (bad contacts) 0 5.000 0.00 IDEAL(ideal-dist contact) 5658 4.000 113661.12 CHIRAL (gelly semiharmon) 584 5.000 26.83 SIM similarity restraint for NCS and/or TARGET 21573.60 OCCSUM restraint on sum of occupanies 0.00 as none defined DISTAN utility restraints interatomic distance 0.00 as none defined UTILANGLE utility angle restraints 0.00 as none defined UTILTOR utility restraints on torsion angles 0.00 as none defined Peptide omega torsion angles 11.81 degs - monitor only WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: WARNING: 22 bond lengths. Worst is 11.1 sigs 1.79 Angs B|9:CG=CD (ARG) WARNING: 87 bond angles. Worst is 53.1 sigs 16.96 degs B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO) WARNING: 49 planes. Worst is 33.7 sigs 0.67 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD WARNING: 197 idealD contacts. Worst 17.6 sigs 0.33 Angs A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675 WARNING: 69 Bcorrel. Worst is 16.4 sigs -63.59 Angs**2 B|10:CA=CB (PRO) Weighted rms 0.0224 3.112 (temporary rms bond and angle for autobuster to pick up!) Initial Geometry Sanity Check Check for duplicate bonds: no duplicates found Check for duplicate or missing bond angles: all are OK There are at least 20 bad contacts where Delta/sigma is greater than 6.5 Looking at each one of the first 20 in turn to see whether it is likely to indicate a setup problem with geometry restraints. 1 dist= 0.33 idealD= 3.84 sigma= 0.20 abs(Delta/sigma)= 17.56 Between atoms A|89:CG (GLU) A|90:CD (PRO) The contact is between two atoms via a symmetry operator, hopefully refinement will fix this. 2 dist= 0.29 idealD= 3.67 sigma= 0.20 abs(Delta/sigma)= 16.92 Between atoms A|38:CB (PRO) B|9:CZ (ARG) The contact is between two atoms via a symmetry operator, hopefully refinement will fix this. 3 dist= 0.37 idealD= 3.44 sigma= 0.20 abs(Delta/sigma)= 15.37 Between atoms A|89:OE1 (GLU) A|90:CB (PRO) The contact is between two atoms via a symmetry operator, hopefully refinement will fix this. 4 dist= 0.48 idealD= 3.44 sigma= 0.20 abs(Delta/sigma)= 14.80 Between atoms A|13:OE1 (GLU) A|22:CE (LYS) is a contact between two 'Protein' type atoms from distinct residues Not between atoms that normally join residues in proteins - so probably just short contacts - a very distorted input? 5 dist= 0.98 idealD= 3.87 sigma= 0.20 abs(Delta/sigma)= 14.47 Between atoms B|18:CA (VAL) B|19:CG (PRO) is a contact between two 'Protein' type atoms from distinct residues Not between atoms that normally join residues in proteins - so probably just short contacts - a very distorted input? 6 dist= 0.53 idealD= 3.35 sigma= 0.20 abs(Delta/sigma)= 14.09 Between atoms B|13:CD (GLU) B|22:NZ (LYS) is a contact between two 'Protein' type atoms from distinct residues Not between atoms that normally join residues in proteins - so probably just short contacts - a very distorted input? 7 dist= 0.97 idealD= 3.67 sigma= 0.20 abs(Delta/sigma)= 13.48 Between atoms A|89:CD (GLU) A|90:CB (PRO) The contact is between two atoms via a symmetry operator, hopefully refinement will fix this. 8 dist= 1.08 idealD= 3.70 sigma= 0.20 abs(Delta/sigma)= 13.12 Between atoms A|89:CD (GLU) A|90:CA (PRO) The contact is between two atoms via a symmetry operator, hopefully refinement will fix this. 9 dist= 0.93 idealD= 3.55 sigma= 0.20 abs(Delta/sigma)= 13.08 Between atoms A|38:CA (PRO) B|9:NH1 (ARG) The contact is between two atoms via a symmetry operator, hopefully refinement will fix this. 10 dist= 0.91 idealD= 3.52 sigma= 0.20 abs(Delta/sigma)= 13.05 Between atoms A|38:CD (PRO) B|9:NH2 (ARG) The contact is between two atoms via a symmetry operator, hopefully refinement will fix this. 11 dist= 1.07 idealD= 3.67 sigma= 0.20 abs(Delta/sigma)= 12.99 Between atoms A|86:CG (ASP) A|87:CG (PRO) The contact is between two atoms via a symmetry operator, hopefully refinement will fix this. 12 dist= 0.86 idealD= 3.44 sigma= 0.20 abs(Delta/sigma)= 12.88 Between atoms B|13:OE2 (GLU) B|22:CE (LYS) is a contact between two 'Protein' type atoms from distinct residues Not between atoms that normally join residues in proteins - so probably just short contacts - a very distorted input? 13 dist= 0.90 idealD= 3.47 sigma= 0.20 abs(Delta/sigma)= 12.84 Between atoms A|89:OE2 (GLU) A|90:CA (PRO) The contact is between two atoms via a symmetry operator, hopefully refinement will fix this. 14 dist= 0.79 idealD= 3.35 sigma= 0.20 abs(Delta/sigma)= 12.81 Between atoms A|13:CD (GLU) A|22:NZ (LYS) is a contact between two 'Protein' type atoms from distinct residues Not between atoms that normally join residues in proteins - so probably just short contacts - a very distorted input? 15 dist= 0.80 idealD= 3.27 sigma= 0.20 abs(Delta/sigma)= 12.36 Between atoms A|89:OE2 (GLU) A|90:C (PRO) The contact is between two atoms via a symmetry operator, hopefully refinement will fix this. 16 dist= 1.10 idealD= 3.52 sigma= 0.20 abs(Delta/sigma)= 12.12 Between atoms A|38:CG (PRO) B|9:NH2 (ARG) The contact is between two atoms via a symmetry operator, hopefully refinement will fix this. 17 dist= 0.63 idealD= 3.04 sigma= 0.20 abs(Delta/sigma)= 12.06 Between atoms A|86:O (ASP) A|87:O (PRO) is a contact between two 'Protein' type atoms from distinct residues Not between atoms that normally join residues in proteins - so probably just short contacts - a very distorted input? 18 dist= 1.46 idealD= 3.84 sigma= 0.20 abs(Delta/sigma)= 11.90 Between atoms A|89:CB (GLU) A|90:CD (PRO) The contact is between two atoms via a symmetry operator, hopefully refinement will fix this. 19 dist= 1.14 idealD= 3.52 sigma= 0.20 abs(Delta/sigma)= 11.89 Between atoms A|38:CB (PRO) B|9:NE (ARG) The contact is between two atoms via a symmetry operator, hopefully refinement will fix this. 20 dist= 1.46 idealD= 3.84 sigma= 0.20 abs(Delta/sigma)= 11.88 Between atoms A|89:CG (GLU) A|90:CG (PRO) The contact is between two atoms via a symmetry operator, hopefully refinement will fix this. GEOMETRY CHECK OVERALL: WARN TAO: Toolkit for Advanced Optimization. Reference: Benson, S.J., McInnes, L.C., More, J., Sarich, J. (2005) "TAO User Manual (Revision 1.8)", Mathematics and Computer Science Division, Argonne National Laboratory ANL/MCS-TM-242, http://www.mcs.anl.gov/tao Will write writing pdb file every 10 its during opt (overide by -keeppdb value) Will apply TAO optimization Maximum number of iterations 100 Convergence test on Grms 4.0000 (-glim) Limit on rms displacement to original position (rmsD2init): NONE test inactive (-dlim) MaxLik Scaling Cycle 0003 (explanation) Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init Opttag_H 0 1.125014E+06 7.357416E+05 3.892725E+05 907.327 0.000000E+00 0.000000E+00 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0004 (explanation) MaxLik Scaling Cycle 0005 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 001 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 1 1.116509E+06 7.323592E+05 3.841497E+05 1193.99 0.0155509 0.181059 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0006 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 002 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 2 9.861704E+05 7.319902E+05 2.541801E+05 388.738 0.0137015 0.143733 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0007 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 003 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 3 9.743105E+05 7.311218E+05 2.431887E+05 394.674 0.0172343 0.178748 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0008 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 004 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 4 9.622841E+05 7.303496E+05 2.319345E+05 253.190 0.0203591 0.216537 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0009 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 005 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 5 9.363006E+05 7.271175E+05 2.091831E+05 233.454 0.0366489 0.400400 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0010 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 006 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 6 9.226788E+05 7.251134E+05 1.975655E+05 253.773 0.0471479 0.504991 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0011 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 007 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 7 9.090493E+05 7.204679E+05 1.885814E+05 530.783 0.0829237 0.830314 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0012 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 008 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 8 8.907750E+05 7.199573E+05 1.708177E+05 230.120 0.0843623 0.838138 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0013 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 009 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 9 8.850492E+05 7.198910E+05 1.651582E+05 185.635 0.0816539 0.804522 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0014 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 010 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 10 8.716325E+05 7.181042E+05 1.535283E+05 208.360 0.0941377 0.932320 Opttag_D Writing pdb file to gelly_output_iter000010.pdb Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0015 (explanation) MaxLik Scaling Cycle 0016 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 011 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 11 8.658678E+05 7.169923E+05 1.488756E+05 236.302 0.104767 1.09071 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0017 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 012 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 12 8.604511E+05 7.162124E+05 1.442387E+05 164.603 0.113283 1.21249 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0018 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 013 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 13 8.533526E+05 7.151689E+05 1.381837E+05 158.481 0.123521 1.34744 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0019 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 014 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 14 8.454352E+05 7.138475E+05 1.315877E+05 188.424 0.136696 1.50345 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0020 (explanation) MaxLik Scaling Cycle 0021 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 015 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 15 8.414500E+05 7.129964E+05 1.284536E+05 230.353 0.146000 1.60069 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0022 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 016 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 16 8.364878E+05 7.123481E+05 1.241396E+05 137.876 0.150603 1.62903 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0023 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 017 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 17 8.317621E+05 7.116593E+05 1.201028E+05 127.218 0.155693 1.64690 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0024 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 018 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 18 8.265265E+05 7.107922E+05 1.157342E+05 158.587 0.164581 1.68626 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0025 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 019 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 19 8.227008E+05 7.095707E+05 1.131301E+05 292.255 0.181610 1.74539 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0026 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 020 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 20 8.171946E+05 7.093683E+05 1.078263E+05 145.336 0.185787 1.75455 Opttag_D Writing pdb file to gelly_output_iter000020.pdb Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0027 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 021 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 21 8.139557E+05 7.092883E+05 1.046674E+05 112.717 0.187589 1.75559 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0028 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 022 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 22 8.105729E+05 7.089463E+05 1.016266E+05 127.056 0.194811 1.81775 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0029 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 023 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 23 8.070511E+05 7.084035E+05 98647.6 229.381 0.207126 2.00284 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0030 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 024 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 24 8.035993E+05 7.081784E+05 95420.8 118.826 0.211175 2.07007 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0031 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 025 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 25 8.011229E+05 7.079527E+05 93170.2 89.6249 0.216048 2.14122 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0032 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 026 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 26 7.993265E+05 7.077504E+05 91576.1 111.348 0.221153 2.21223 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0033 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 027 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 27 7.964929E+05 7.074459E+05 89047.1 125.249 0.230150 2.33562 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0034 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 028 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 28 7.937225E+05 7.072706E+05 86451.9 90.2395 0.238890 2.44331 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0035 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 029 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 29 7.915819E+05 7.070356E+05 84546.3 155.022 0.245916 2.53293 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0036 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 030 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 30 7.899296E+05 7.069107E+05 83019.0 100.392 0.250204 2.58531 Opttag_D Writing pdb file to gelly_output_iter000030.pdb Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0037 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 031 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 31 7.889545E+05 7.068604E+05 82094.1 74.6507 0.252030 2.60595 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0038 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 032 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 32 7.866000E+05 7.065099E+05 80090.0 74.4935 0.255497 2.65488 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0039 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 033 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 33 7.852408E+05 7.062093E+05 79031.5 131.552 0.266323 2.78587 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0040 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 034 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 34 7.838476E+05 7.060376E+05 77810.1 82.1426 0.274063 2.87803 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0041 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 035 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 35 7.825724E+05 7.057811E+05 76791.2 61.9132 0.276096 2.98741 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0042 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 036 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 36 7.815627E+05 7.055945E+05 75968.3 72.7727 0.279314 3.09196 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0043 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 037 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 37 7.802230E+05 7.053212E+05 74901.7 84.6033 0.289665 3.32231 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0044 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 038 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 38 7.791314E+05 7.050469E+05 74084.5 71.4820 0.288711 3.38511 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0045 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 039 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 39 7.782558E+05 7.049101E+05 73345.7 72.2938 0.291465 3.46027 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0046 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 040 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 40 7.773208E+05 7.047934E+05 72527.4 64.3556 0.297868 3.58531 Opttag_D Writing pdb file to gelly_output_iter000040.pdb Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0047 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 041 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 41 7.763607E+05 7.046202E+05 71740.5 57.9712 0.300234 3.66919 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0048 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 042 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 42 7.753809E+05 7.042870E+05 71093.9 90.3059 0.305749 3.84784 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0049 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 043 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 43 7.747509E+05 7.041118E+05 70639.1 81.4102 0.310313 3.96737 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0050 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 044 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 44 7.742632E+05 7.040650E+05 70198.2 52.4803 0.309287 3.95281 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0051 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 045 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 45 7.734755E+05 7.038694E+05 69606.1 42.4294 0.310292 3.99162 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0052 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 046 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 46 7.728720E+05 7.036576E+05 69214.4 53.4200 0.314010 4.08016 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0053 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 047 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 47 7.723184E+05 7.032145E+05 69103.9 103.446 0.321202 4.25338 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0054 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 048 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 48 7.715874E+05 7.031304E+05 68456.9 52.4765 0.325127 4.32993 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0055 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 049 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 49 7.711789E+05 7.030978E+05 68081.1 41.6445 0.325726 4.33565 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0056 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 050 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 50 7.706113E+05 7.029373E+05 67674.0 50.3512 0.329239 4.40235 Opttag_D Writing pdb file to gelly_output_iter000050.pdb Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0057 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 051 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 51 7.700392E+05 7.025789E+05 67460.3 95.7198 0.337239 4.55697 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0058 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 052 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 52 7.694560E+05 7.024239E+05 67032.1 48.4656 0.336666 4.54178 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0059 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 053 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 53 7.690335E+05 7.022649E+05 66768.7 40.3275 0.341695 4.64381 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0060 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 054 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 54 7.686851E+05 7.021090E+05 66576.1 45.9065 0.341246 4.63081 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0061 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 055 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 55 7.681419E+05 7.018011E+05 66340.8 68.9621 0.346254 4.71841 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0062 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 056 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 56 7.676081E+05 7.015906E+05 66017.4 47.6326 0.349577 4.77416 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0063 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 057 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 57 7.672760E+05 7.015112E+05 65764.7 41.9709 0.349260 4.76089 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0064 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 058 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 58 7.668955E+05 7.013897E+05 65505.8 43.7291 0.351442 4.79210 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0065 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 059 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 59 7.663979E+05 7.011531E+05 65244.8 50.1403 0.354434 4.82961 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0066 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 060 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 60 7.659717E+05 7.008246E+05 65147.1 67.9500 0.361304 4.93185 Opttag_D Writing pdb file to gelly_output_iter000060.pdb Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0067 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 061 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 61 7.656088E+05 7.006766E+05 64932.2 44.5502 0.358368 4.85982 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0068 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 062 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 62 7.653526E+05 7.006288E+05 64723.9 36.9442 0.360505 4.89833 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0069 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 063 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 63 7.648960E+05 7.004578E+05 64438.2 35.2244 0.363160 4.93875 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0070 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 064 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 64 7.646797E+05 7.001123E+05 64567.4 88.5127 0.368167 5.00269 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0071 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 065 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 65 7.642724E+05 7.000222E+05 64250.1 38.3029 0.368443 4.99791 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0072 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 066 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 66 7.640490E+05 6.999252E+05 64123.8 29.9958 0.368668 4.99373 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0073 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 067 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 67 7.637832E+05 6.997294E+05 64053.8 35.3103 0.370237 5.00585 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0074 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 068 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 68 7.634147E+05 6.994245E+05 63990.3 63.8814 0.373734 5.04994 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0075 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 069 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 69 7.630395E+05 6.991591E+05 63880.4 35.1937 0.375875 5.06682 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0076 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 070 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 70 7.627775E+05 6.989997E+05 63777.8 31.1506 0.378795 5.10611 Opttag_D Writing pdb file to gelly_output_iter000070.pdb Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0077 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 071 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 71 7.625462E+05 6.988534E+05 63692.8 43.3343 0.380092 5.12396 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0078 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 072 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 72 7.623297E+05 6.987468E+05 63582.9 35.5248 0.381081 5.13484 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0079 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 073 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 73 7.620499E+05 6.985600E+05 63489.8 31.2593 0.384843 5.17986 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0080 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 074 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 74 7.617382E+05 6.983473E+05 63390.9 35.7789 0.384062 5.15285 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0081 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 075 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 75 7.614957E+05 6.979868E+05 63508.9 68.8127 0.391181 5.23661 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0082 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 076 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 76 7.612101E+05 6.978954E+05 63314.7 35.6511 0.391886 5.24002 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0083 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 077 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 77 7.610596E+05 6.979003E+05 63159.2 27.3115 0.389263 5.20455 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0084 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 078 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 78 7.608125E+05 6.977491E+05 63063.4 30.0369 0.392006 5.23738 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0085 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 079 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 79 7.604954E+05 6.974766E+05 63018.8 37.4706 0.394174 5.24961 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0086 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 080 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 80 7.602837E+05 6.972982E+05 62985.5 48.1548 0.397340 5.27775 Opttag_D Writing pdb file to gelly_output_iter000080.pdb Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0087 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 081 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 81 7.600815E+05 6.972274E+05 62854.1 30.0655 0.398419 5.28661 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0088 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 082 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 82 7.599048E+05 6.971701E+05 62734.7 27.9003 0.398204 5.27857 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0089 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 083 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 83 7.596665E+05 6.970144E+05 62652.1 29.8342 0.400152 5.28870 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0090 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 084 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 84 7.594917E+05 6.967827E+05 62709.0 69.7874 0.401877 5.29426 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0091 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 085 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 85 7.592146E+05 6.967021E+05 62512.5 30.4528 0.403098 5.29968 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0092 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 086 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 86 7.590838E+05 6.966549E+05 62428.9 22.6214 0.404292 5.30905 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0093 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 087 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 87 7.589218E+05 6.965704E+05 62351.4 27.9042 0.405297 5.31366 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0094 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 088 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 88 7.587434E+05 6.964074E+05 62336.0 48.5739 0.407398 5.31977 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0095 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 089 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 89 7.585603E+05 6.962995E+05 62260.8 26.2330 0.409294 5.32771 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0096 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 090 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 90 7.584051E+05 6.962272E+05 62177.9 21.0195 0.409194 5.31771 Opttag_D Writing pdb file to gelly_output_iter000090.pdb Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0097 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 091 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 91 7.582815E+05 6.961232E+05 62158.3 27.4952 0.411409 5.32868 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0098 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 092 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 92 7.581359E+05 6.959651E+05 62170.8 47.7302 0.413842 5.33443 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0099 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 093 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 93 7.579667E+05 6.959314E+05 62035.3 25.5728 0.413344 5.32590 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0100 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 094 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 94 7.578458E+05 6.958785E+05 61967.3 23.2748 0.415153 5.33995 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0101 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 095 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 95 7.576945E+05 6.958143E+05 61880.1 25.3643 0.416053 5.34328 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0102 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 096 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 96 7.574918E+05 6.956593E+05 61832.5 36.9147 0.418970 5.35900 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0103 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 097 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 97 7.573129E+05 6.955056E+05 61807.3 26.0265 0.422179 5.37309 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0104 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 098 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 98 7.571806E+05 6.954759E+05 61704.6 21.8418 0.421520 5.36689 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0105 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 099 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 99 7.570267E+05 6.953647E+05 61662.0 38.8211 0.422793 5.37446 Opttag_D Geometry Restraint Deviations SCREEN Information MaxLik Scaling Cycle 0106 (explanation) Wilson plot Statistics in resolution bins after refinement cycle 100 (explanation) :
Iters Tot_Funct Xray_Funct Geom_Funct Grms rmsD2init maxD2init 100 7.569111E+05 6.952765E+05 61634.6 32.3296 0.424982 5.39016 Opttag_D Geometry Restraint Deviations SCREEN Information TLS information. Total number of groups: 0 Group Natoms FixRB FixTLS Group Tag Group Spec For final position, Geometry function summary term number weight rms GooF function fn/numb ================================================================================================ BOND bond lengths (angs) 4718 2.000 0.0105 0.537 2716.34 0.576 ANGL bond angles (degs) 6406 2.000 1.27 0.793 8051.74 1.257 TORS split-harmonic tors 1049 0.000 23.19 1.482 0.00 0.000 SINTOR sinusoidal tors 1049 2.000 23.19 3180.13 3.032 TRIG.onal planes (angs) 110 2.000 0.0084 0.422 39.10 0.355 PLAN general plane (angs) 666 5.000 0.0167 0.834 2318.95 3.482 BCORrelations (angs*2) 4718 20.000 1.626 0.277 7265.83 1.540 CONT (bad contacts) 0 5.000 0.00 IDEAL(ideal-dist contact) 5121 4.000 32152.37 CHIRAL (gelly semiharmon) 584 5.000 11.22 SIM similarity restraint for NCS and/or TARGET 5898.94 OCCSUM restraint on sum of occupanies 0.00 as none defined DISTAN utility restraints interatomic distance 0.00 as none defined UTILANGLE utility angle restraints 0.00 as none defined UTILTOR utility restraints on torsion angles 0.00 as none defined Peptide omega torsion angles 3.14 degs - monitor only WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: WARNING: 1 bond angles. Worst is 5.4 sigs 135.11 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP) Weighted rms 0.0105 1.269 (temporary rms bond and angle for autobuster to pick up!) Outputing geometry progress graph in plotmtv format to file:Geom_Res.mtv s/r gelly normal terminationStatistics and scale factors vs. cycle number (explanation) : 
Final Geometry Information (explanation)
2. Final results
Statistics and scale factors vs. cycle number (explanation) : 
Average Figure of Merit (explanation) Structure Factor Amplitudes (explanation) # normal termination Program stopped.