WORLDWIDE P ROTE IM DATA BANK EM Data Bank Unified Data Resource for 3DEM wwPDB EM Map/Model Validation Report 0 Aug 22, 2014 - 03:50 PM BST PDB ID EMDB ID: Title Authors Deposited on Resolution 4CXH EMD-2624 Regulation of the mammalian elongation cycle by 40S subunit rolling: a eukaryotic-specific ribosome rearrangement Budkevich, T.V.; Giesebrecht, J.; Behrmann, E.; Loerke, J.; Ramrath, D.J.F.; Mielke, T.; Ismer, J.; Hildebrand, P.; Tung, C.-S.; Nierhaus, K.H.; Sanbon-matsu, K.Y.; Spahn, C.M.T. 2014-04-07 8.90 Ä(reported) This is a wwPDB validation report for a publicly released PDB entry. For rigid body fitted models, validation errors reported here could stem from errors in the original structure(s) used in the fitting. We welcome your comments at validation@mail.wwpdb.org A user guide is available at http://wwpdb.org/ValidationPDFNotes.html The following versions of software and data (see references) were used in the production of this report: MolProbity Mogul Percentile statistics Ca geometry Ideal geometry (proteins) Ideal geometry (DNA, RNA) Validation Pipeline (wwPDB-VP) 4.02b-467 1.16 November 2013 23426 trunk23477 Engh & Huber (2001) Parkinson et. al. (1996) trunk23477 Page 2 wwPDB EM Map/Model Validation Report 4CXH 1 Overall quality at a glance (7) The reported resolution of this entry is 8.90 A. Percentile scores (ranging between 0-100) for global validation metrics of the entry are shown in the following graphic. The table shows the number of entries on which the scores are based. Metric Percentile Ranks Value Clashscore ^H^^H [] ^^^^^^H 36 Ramachandran outliers ^^^^H ^^^^^^^M 1.3% Coc geometry ^^^^^H ^^^^^^^M 2.3% Sidechain outliers I"" Q ^^^^U 8.8% RNA backbone ^^^^4 ^H0.26 Worse Better I Percentile relative to all structures Q Percentile relative to all EM structures Metric Whole archive (#Entries) EM structures (#Entries) Clashscore 99129 735 Ramachandran outliers 96105 539 Ca geometry 96347 682 Sidechain outliers 96047 526 RNA backbone 2807 214 The table below summarises the geometric issues observed across the polymeric chains. The red, orange, yellow and green segments on the lower bar indicate the fraction of residues that contain outliers for >=3, 2, 1 and 0 types of geometric quality criteria. Mol Chain Length Quality of chain 1 1 135 2 2 50 3 A 437 4 X 143 5 Y 76 6 a 48 7 b 17 8 c 19 9 X 28 W 0 K L D W IDE SPDB PROTEIN DATA BANK *KM Data Bank Page 3 wwPDB EM Map/Model Validation Report 4CXH 2 Entry composition (7) There are 10 unique types of molecules in this entry. The entry contains 12270 atoms, of which 0 are hydrogen and 0 are deuterium. In the tables below, the AltConf column contains the number of residues with at least one atom in alternate conformation and the Trace column contains the number of residues modelled with at most 2 atoms. • Molecule 1 is a RNA chain called 18S RRNA - H44. Mol Chain Residues Atoms AltConf Trace 1 1 135 Total C N 0 P 2890 1288 527 940 135 0 0 • Molecule 2 is a RNA chain called 28S RRNA - H89. Mol Chain Residues Atoms AltConf Trace 2 2 50 Total C N O P 1057 471 176 360 50 0 0 • Molecule 3 is a protein called ELONGATION FACTOR 1A. Mol Chain Residues Atoms AltConf Trace 3 A 427 Total C N O S 3272 2104 570 585 13 0 0 • Molecule 4 is a protein called 40S RIBOSOMAL PROTEIN US12. Mol Chain Residues Atoms AltConf Trace 4 X 134 Total C N O S 1047 663 205 177 2 0 0 • Molecule 5 is a RNA chain called TRANSFER RNA. Mol Chain Residues Atoms AltConf Trace 5 Y 76 Total C N 0 P S 1636 737 290 532 76 1 0 0 • Molecule 6 is a RNA chain called 18S RRNA - H5-H14. Mol Chain Residues Atoms AltConf Trace 6 a 48 Total C N 0 P 1024 458 192 326 48 0 0 W 0 R L D W IDE 8PDB PROTEIN DATA. BANK Page 4 wwPDB EM Map/Model Validation Report 4CXH • Molecule 7 is a RNA chain called 18S RRNA - H8. Mol Chain Residues Atoms AltConf Trace 7 b 17 Total C N 0 P 363 162 63 121 17 0 0 • Molecule 8 is a RNA chain called 28S RRNA - H95. Mol Chain Residues Atoms AltConf Trace Q c 19 Total C N 0 P 0 0 O 410 183 78 130 19 • Molecule 9 is a RNA chain called MESSENGER RNA. Mol Chain Residues Atoms AltConf Trace 9 X 08 Total C N 0 P 0 0 zo 560 252 56 224 28 • Molecule 10 is PHENYLALANINE (three-letter code: PHE) (formula: C9HnN02). OH Mol Chain Residues Atoms AltConf 10 Y 1 Total C N 0 11 9 1 1 0 W 0 R L D W IDE 8PDB PROTEIN DATA. BANK Page 5 wwPDB EM Map/Model Validation Report 4CXH 3 Residue-property plots (7) These plots are drawn for all protein, RNA and DNA chains in the entry. The first graphic for a chain summarises the proportions of errors displayed in the second graphic. The second graphic shows the sequence view annotated by issues in geometry. Residues are color-coded according to the number of geometric quality criteria for which they contain at least one outlier: green = 0, yellow = 1, orange = 2 and red = 3 or more. Stretches of 2 or more consecutive residues without any outlier are shown as a green connector. Residues present in the sample, but not in the model, are shown in grey. • Molecule 1: 18S RRNA - H44 Chain 1: CO Ci Si co CO ° ř £ £ £ £ t i cj cj cj 1= cj i co a o H (N n 03 03 o o o o o s s co co co co ra scooiOH^n-íujaNKaiOHiNnfiJiicsco OOOHrlHrlrlrlrlrlrlrlpllNMPIlNMNCNM cocococotototococococococococo co H co co co co co 03 O ■ CN co • la CN n n co n n co co co co co co co co u 5 < < u < < Molecule 2: 28S RRNA - H89 Chain 2: conionnncococonionnnnconnionnncococonionn co co n n n n n ■ U55C55C5UUC5UUU=t= a CN CN CN CN O H CN CO O O O O CO CO CO CO ■ CN CN I CO CO Du Du LO tO S CO CO CO CO CO CO CO CO CO CO CO 3 K Q- W < !D S CO 03 O lo CO CO CO CO CO Iß S CO if LO CD CN CO o OO .r-l.r-l.r-l.rH CNCNCN CO s I -i ctí Q E : • Molecule 4: 40S RIBOSOMAL PROTEIN US12 Chain X: ■ CO H lo CO HCSCO^lOiCNCOOlOHCNCO-ílOiCSCOOlOH *ř O H CN CO f CO O) O lo O-HCN -H-H cn cn cn co co co co Hco co Hco *ř H^r ■^r Hlo lo lo « « co co co co |s t- co co co od ctí i*; i*; ^ KJC5h ^ « ct cu E w Cs: cj > m ^mh ... _0 RL D W I D PROTEIN DATA. BANK • EMDataBank Page 6 wwPDB EM Map/Model Validation Report 4CXH 8S siiigill HI | alllllllll 111 elliii • Molecule 5: TRANSFER RNA Chain Y: H (N f) u u u Si C 1= = ; S3 3 333 333333lg33lll3ll 1 33 CO m CN 0 3 5 5 ÖS • Molecule 6: 18S RRNA - H5-H14 Chain a: ill linn linn in iiiiiigiiiiiiiiiiiin • Molecule 7: 18S RRNA - H8 Chain b: 111 Sailing!! • Molecule 8: 28S RRNA - H95 Chain c: 1 iilliil lilill • Molecule 9: MESSENGER RNA Chain x: WO R L D W 1 D E PROTEIN DATA. BANK Page 7 wwPDB EM Map/Model Validation Report 4CXH 4 Experimental information (7) Property Value Source Reconstruction method SINGLE PARTICLE Depositor Imposed symmetry Not provided Depositor Number of images Not provided Depositor Resolution determination method Not provided Depositor CTF correction method DEFOCUS GROUP Depositor Microscope FEI TECNAI F30 Depositor Voltage (kV) 300 Depositor Electron dose (e~/A2) 20 Depositor Minimum defocus (nm) 2000 Depositor Maximum defocus (nm) 4000 Depositor Magnification 39000 Depositor Image detector KODAK SO-163 FILM Depositor W 0 R L D W IDE 8PDB PROTEIN DATA. BANK Page 8 wwPDB EM Map/Model Validation Report 4CXH 5 Model quality (7) 5.1 Standard geometry (?) Bond lengths and bond angles in the following residue types are not validated in this section: OMC, 5MU, H2U, MIA, 2MG, 5MC, IMA, M2G, 7MG, PSU The Z score for a bond length (or angle) is the number of standard deviations the observed value is removed from the expected value. A bond length (or angle) with \Z\ > 5 is considered an outlier worth inspection. RMSZ is the root-mean-square of all Z scores of the bond lengths (or angles). Mol Chain Bond lengths Bond angles RMSZ #|Z| >2 RMSZ #|Z| >2 1 1 0.33 0/3232 0.77 0/5039 2 2 0.34 0/1177 0.81 0/1831 3 A 0.44 0/3346 0.62 0/4542 4 X 0.46 0/1064 0.70 0/1421 5 Y 0.49 1/1550 (0.1%) 1.95 67/2410 (2.8%) 6 a 0.37 0/1145 0.83 1/1782 (0.1%) 7 b 0.36 0/405 0.78 0/629 8 c 0.35 0/459 0.86 1/714 (0.1%) 9 X 0.42 1/615 (0.2%) 1.25 11/948 (1.2%) All All 0.40 2/12993 (0.0%) 1.00 80/19316 (0.4%) Chiral center outliers are detected by calculating the chiral volume of a chiral center and verifying if the center is modelled as a planar moiety or with the opposite hand. A planarity outlier is detected by checking planarity of atoms in a peptide group, atoms in a mainchain group or atoms of a sidechain that are expected to be planar. Mol Chain ^Chirality outliers ^Planarity outliers 1 1 0 1 5 Y 1 1 9 X 1 0 All All 2 2 All (2) bond length outliers are listed below: Mol Chain Res Type Atoms Z Observed (Ä) Ideal(Ä) 5 Y 1 G OP3-P -5.70 1.54 1.61 9 X 60 U 03'-P 5.01 1.67 1.61 The worst 5 of 80 bond angle outliers are listed below: W 0 R L D W IDE 8PDB PROTEIN DATA. BANK Page 9 wwPDB EM Map/Model Validation Report 4CXH Mol Chain Res Type Atoms z Observed(°) Ideal(°) 5 Y 22 G 04'-Cl'-N9 29.41 131.72 108.20 5 Y 21 A N9-C1'-C2' -20.11 87.86 114.00 5 Y 22 G N9-C1'-C2' -18.95 89.37 114.00 5 Y 71 G 04'-Cl'-N9 -17.36 94.31 108.20 5 Y 48 C 04'-Cr-Nl 15.05 120.24 108.20 All (2) chirality outliers are listed below: Mol Chain Res Type Atom 5 Y 36 A C3' 9 X 58 U C3' All (2) planarity outliers are listed below: Mol Chain Res Type Group 1 1 1823 A Sidechain 5 Y 33 U Sidechain 5.2 Close contacts (T) In the following table, the Non-H and H(model) columns list the number of non-hydrogen atoms and hydrogen atoms in the chain respectively. The H(added) column lists the number of hydrogens added by MolProbity. The Clashes column lists the number of clashes within the asymmetric unit, and the number in parentheses is this value normalized per 1000 atoms of the molecule in the chain. The Symm-Clashes column gives symmetry related clashes, in the same way as for the Clashes column. Mol Chain Non-H H(model) H(added) Clashes Symm-Clashes 1 1 2890 0 1462 156 0 2 2 1057 0 535 63 0 3 A 3272 0 3294 119 0 4 X 1047 0 1110 46 0 5 Y 1636 0 846 197 0 6 a 1024 0 525 0 0 7 b 363 0 182 0 0 8 c 410 0 207 0 0 9 X 560 0 278 0 0 10 Y 11 0 8 4 0 All All 12270 0 8447 512 0 Clashscore is defined as the number of clashes calculated for the entry per 1000 atoms (including hydrogens) of the entry. The overall clashscore for this entry is 36. W 0 R L D W IDE IPDB PROTEIN DATA. BANK flBEMDataBank Page 10 wwPDB EM Map/Model Validation Report 4CXH The worst 5 of 512 close contacts within the same asymmetric unit are listed below. Atom-1 Atom-2 Distance(Ä) Clash(Ä) 3:A:241:TYR:CG 5:Y:76:A:H4' 1.25 1.72 3:A:336:PRO:CG 5:Y:53:G:H5' 1.17 1.56 3:A:336:PRO:CB 5:Y:53:G:H5" 1.42 1.47 3:A:336:PRO:CB 5:Y:53:G:C5' 1.97 1.41 3:A:336:PRO:CG 5:Y:53:G:C5' 1.95 1.41 There are no symmetry-related clashes. 5.3 Torsion angles 5.3.1 Protein backbone (T) In the following table, the Percentiles column shows the percent Ramachandran outliers of the chain as a percentile score with respect to all PDB entries followed by that with respect to all EM entries. The Analysed column shows the number of residues for which the backbone conformation was analysed, and the total number of residues. Mol Chain Analysed Favoured Allowed Outliers Percentiles 3 A 425/437 (97%) 414 (97%) 11 (3%) 0 | IfiTil | IfiTil | 4 X 132/143 (92%) 120 (91%) 5 (4%) 7 (5%) \3\ 38 All All 557/580 (96%) 534 (96%) 16 (3%) 7 (1%) 23 69 5 of 7 Ramachandran outliers are listed below: Mol Chain Res Type 4 X 61 GLN 4 X 106 GLY 4 X 107 ARG 4 X 116 PRO 4 X 33 GLY 5.3.2 Protein sidechains (T) In the following table, the Percentiles column shows the percent sidechain outliers of the chain as a percentile score with respect to all X-ray entries followed by that with respect to entries of similar resolution. The Analysed column shows the number of residues for which the sidechain conformation was analysed, and the total number of residues. W 0 R L D W IDE 8PDB PROTEIN DATA. BANK Page 11 wwPDB EM Map/Model Validation Report 4CXH Mol Chain Analysed Rotameric Outliers Percentiles 3 A 344/372 (92%) 309 (90%) 35 (10%) [Tö| 45 4 X 108/115 (94%) 103 (95%) 5 (5%) 36 76 All All 452/487 (93%) 412 (91%) 40 (9%) 19 53 5 of 40 residues with a non-rotameric sidechain are listed below: Mol Chain Res Type 3 A 187 ILE 3 A 237 VAL 4 X 31 HIS 3 A 211 ASN 3 A 238 GLN Some sidechains can be flipped to improve hydrogen bonding and reduce clashes. 5 of 8 such sidechains are listed below: Mol Chain Res Type 3 A 348 HIS 4 X 77 ASN 4 X 61 GLN 3 A 315 HIS 4 X 31 HIS 5.3.3 RNA (T) Mol Chain Analysed Backbone Outliers Pucker Outliers 1 1 134/135 (99%) 57 (42%) 7 (5%) 2 2 49/50 (98%) 28 (57%) 4 (8%) 5 Y 74/76 (97%) 30 (40%) 7 (9%) 6 a 47/48 (97%) 32 (68%) 0 7 b 16/17 (94%) 10 (62%) 0 8 c 18/19 (94%) 11 (61%) 0 9 X 27/28 (96%) 15 (55%) 0 All All 365/373 (97%) 183 (50%) 18 (4%) 5 of 183 RNA backbone outliers are listed below: Mol Chain Res Type 1 1 1702 G 1 1 1703 C 1 1 1707 U Continued on next page... W 0 R L D W IDE 8PDB PROTEIN DATA. BANK flBEMDataBank Page 12 wwPDB EM Map/Model Validation Report 4CXH Continued from previous page... Mol Chain Res Type 1 1 1708 C 1 1 1709 G 5 of 18 RNA pucker outliers are listed below: Mol Chain Res Type 2 2 4387 G 2 2 4388 A 5 Y 22 G 1 1 1834 A 2 2 4374 A 5.4 Non-standard residues in protein, DNA, RNA chains (T) 11 non-standard protein/DNA/RNA residues are modelled in this entry. In the following table, the Counts columns list the number of bonds (or angles) for which Mogul statistics could be retrieved, the number of bonds (or angles) that are observed in the model and the number of bonds (or angles) that are defined in the chemical component dictionary. The Link column lists molecule types, if any, to which the group is linked. The Z score for a bond length (or angle) is the number of standard deviations the observed value is removed from the expected value. A bond length (or angle) with \Z\ > 2 is considered an outlier worth inspection. RMSZ is the root-mean-square of all Z scores of the bond lengths (or angles). Mol Type Chain Res Link Be Counts >nd leng RMSZ ths #|Z| >2 B Counts ond an| RMSZ ;des #|Z| >2 5 2MG Y 10 5 24,26,27 1.15 2 (8%) 33,38,41 12.76 7 (21%) 5 H2U Y 16 5 19,21,22 1.00 1 (5%) 27,30,33 2.83 9 (33%) 5 H2U Y 17 5 19,21,22 0.88 2 (10%) 27,30,33 2.06 5 (18%) 5 M2G Y 26 5 25,27,28 1.77 6 (24%) 35,40,43 14.45 16 (45%) 5 OMC Y 32 5 20,22,23 1.18 3 (15%) 25,31,34 0.89 2 (8%) 5 MIA Y 37 9,5 29,31,32 1.02 2 (6%) 41,44,47 1.58 6 (14%) 5 7MG Y 46 5 24,26,27 3.04 4 (16%) 34,39,42 3.42 11 (32%) 5 5MC Y 49 5 20,22,23 1.29 5 (25%) 26,32,35 2.90 6 (23%) 5 5MU Y 54 5 20,22,23 5.48 5 (25%) 24,32,35 4.00 9 (37%) 5 PSU Y 55 5 19,21,22 1.66 4 (21%) 23,30,33 5.21 9 (39%) 5 IMA Y 58 5 23,25,26 1.21 2 (8%) 32,37,40 1.08 2 (6%) In the following table, the Chirals column lists the number of chiral outliers, the number of chiral centers analysed, the number of these observed in the model and the number defined in the chemical W 0 R L D W IDE IPDB PROTEIN DATA. BANK flBEMDataBank Page 13 wwPDB EM Map/Model Validation Report 4CXH component dictionary. Similar counts are reported in the Torsion and Rings columns. '-' means no outliers of that kind were identified. Mol Type Chain Res Link Chirals Torsions Rings 5 2MG Y 10 5 - 0/10/27/28 0/3/3/3 5 H2U Y 16 5 - 1/8/38/39 0/2/2/2 5 H2U Y 17 5 - 0/8/38/39 0/2/2/2 5 M2G Y 26 5 - 1/12/29/30 0/3/3/3 5 OMC Y 32 5 - 0/8/27/28 0/2/2/2 5 MIA Y 37 9,5 - 0/16/33/34 0/3/3/3 5 7MG Y 46 5 - 0/8/37/38 0/3/3/3 5 5MC Y 49 5 - 0/6/25/26 0/2/2/2 5 5MU Y 54 5 - 0/6/25/26 0/2/2/2 5 PSU Y 55 5 - 0/8/25/26 0/2/2/2 5 IMA Y 58 5 - 0/8/25/26 0/3/3/3 The worst 5 of 36 bond length outliers are listed below: Mol Chain Res Type Atoms Z Observed(Ä) Ideal(Ä) 5 Y 54 5MU C5M-C5 -23.90 1.02 1.51 5 Y 46 7MG C8-N9 -11.49 1.37 1.46 5 Y 46 7MG CM7-N7 7.93 1.58 1.46 5 Y 26 M2G P-OP1 4.19 1.51 1.46 5 Y 26 M2G C5-C4 4.18 1.49 1.40 The worst 5 of 82 bond angle outliers are listed below: Mol Chain Res Type Atoms Z Observed(°) Ideal(°) 5 Y 26 M2G C6-C5-N7 -83.26 129.81 134.24 5 Y 10 2MG C6-C5-N7 -72.23 130.39 134.24 5 Y 55 PSU N1-C2-N3 -16.56 114.97 128.53 5 Y 55 PSU C5-C4-N3 -12.99 114.73 125.33 5 Y 46 7MG C2'-C1'-N9 -12.86 85.08 114.61 There are no chirality outliers. All (2) torsion outliers are listed below: Mol Chain Res Type Atoms 5 Y 26 M2G C2'-C1'-N9-C8 5 Y 16 H2U OP2-P-05'-C5' There are no ring outliers. W 0 R L D W IDE 8PDB PROTEIN DATA. BANK Page 14 wwPDB EM Map/Model Validation Report 4CXH 5.5 Carbohydrates (T) There are no carbohydrates in this entry. 5.6 Ligand geometry (T) 1 ligand is modelled in this entry. In the following table, the Counts columns list the number of bonds (or angles) for which Mogul statistics could be retrieved, the number of bonds (or angles) that are observed in the model and the number of bonds (or angles) that are defined in the chemical component dictionary. The Link column lists molecule types, if any, to which the group is linked. The Z score for a bond length (or angle) is the number of standard deviations the observed value is removed from the expected value. A bond length (or angle) with \Z\ > 2 is considered an outlier worth inspection. RMSZ is the root-mean-square of all Z scores of the bond lengths (or angles). Mol Type Chain Res Link Be Counts >nd leng RMSZ ths #|Z| >2 B Counts ond ang RMSZ les #|Z| >2 10 PHE Y 77 5 11,11,12 1.11 1 (9%) 13,13,15 2.57 3 (23%) In the following table, the Chirals column lists the number of chiral outliers, the number of chiral centers analysed, the number of these observed in the model and the number defined in the chemical component dictionary. Similar counts are reported in the Torsion and Rings columns. '-' means no outliers of that kind were identified. Mol Type Chain Res Link Chirals Torsions Rings 10 PHE Y 77 5 - 1/5/6/8 0/1/1/1 All (1) bond length outliers are listed below: Mol Chain Res Type Atoms Z Observed (Ä) Ideal(Ä) 10 Y 77 PHE CA-N -2.64 1.39 1.47 All (3) bond angle outliers are listed below: Mol Chain Res Type Atoms Z Observed(°) Ideal(°) 10 Y 77 PHE CB-CA-C -5.97 101.15 111.50 10 Y 77 PHE CG-CB-CA -4.94 102.95 114.19 10 Y 77 PHE O-C-CA -4.65 113.81 125.62 There are no chirality outliers. All (1) torsion outliers are listed below WO RL D W I Page 15 wwPDB EM Map/Model Validation Report 4CXH Mol Chain Res Type Atoms 10 Y 77 PHE O-C-CA-CB There are no ring outliers. 5.7 Other polymers (T) There are no such residues in this entry. 5.8 Polymer linkage issues There are no chain breaks in this entry. 5.9 Trace-atom model geometry 5.9.1 Abnormal distances between consecutive trace-atoms (T) The following table provides a summary of the distances observed between consecutive Ca atoms (in protein chains) or P atoms (in RNA or DNA chains). Mol Chain Analysed Outliers 1 1 134/135 (99.3%) 3/134 (2.2%) 2 2 49/50 (98.0%) 1/49 (2.0%) 3 A 426/437 (97.5%) 0/426 (0.0%) 4 X 133/143 (93.0%) 0/133 (0.0%) 5 Y 75/76 (98.7%) 1/75 (1.3%) 6 a 47/48 (97.9%) 0/47 (0.0%) 7 b 16/17 (94.1%) 0/16 (0.0%) 8 c 18/19 (94.7%) 0/18 (0.0%) 9 X 27/28 (96.4%) 1/27 (3.7%) All All 925/953 (97.1%) 6/925 (0.6%) 5 of 6 trace-atom distance outliers are listed below: Mol Chain Res Type Error type Distance error 5 Y 43 G short 0.59 9 X 35 U short 0.46 1 1 1751 C short 0.25 2 2 4380 u short 0.05 1 1 1745 A short 0.03 WO R L D W I Page 16 wwPDB EM Map/Model Validation Report 4CXH 5.9.2 Co torsion geometry(T) The following table provides a summary of the Ca pseudo-geometry for proteins. The "Percentiles" column lists the percent Ca pseudo-geometry outliers as a percentile score with respect to all PDB entries, followed by that with respect to all EM entries. The "Analysed" column shows the number of residues for which the backbone conformation was analysed, and the total number of residues. Mol Chain Analysed Favoured Allowed Outliers Percentiles 3 A 424/437 (97%) 276 (65%) 137 (32%) 11 (3%) 35 73 4 X 131/143 (92%) 88 (67%) 41 (31%) 2 (2%) 68 [93" All All 555/580 (96%) 364 (66%) 178 (32%) 13 (2%) 43 79 5 of 13 Ca pseudo-geometry outliers are listed below: Mol Chain Res Type 3 A 324 GLU 3 A 12 ILE 3 A 378 GLN 3 A 422 GLY 4 X 86 PRO W 0 R L D W IDE 8PDB PROTEIN DATA. BANK