Full wwpdb X-ray Structure Validation Report i

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1 Full wwpdb X-ray Structure Validation Report i Mar 10, :51 am GMT PDB ID : 1G59 Title : GLUTAMYL-TRNA SYNTHETASE COMPLEXED WITH TRNA(GLU). Authors : Sekine, S.; Nureki, O.; Shimada, A.; Vassylyev, D.G.; Yokoyama, S.; RIKEN Structural Genomics/Proteomics Initiative (RSGI) Deposited on : Resolution : 2.40 Å(reported) This is a Full wwpdb X-ray Structure Validation Report for a publicly released PDB entry. We welcome your comments at validation@mail.wwpdb.org A user guide is available at with specific help available everywhere you see the i symbol. The following versions of software and data (see references i ) were used in the production of this report: MolProbity : 4.02b-467 Xtriage (Phenix) : 1.13 EDS : trunk30967 Percentile statistics : v01 (using entries in the PDB archive December 27th 2017) Refmac : CCP4 : 7.0 (Gargrove) Ideal geometry (proteins) : Engh & Huber (2001) Ideal geometry (DNA, RNA) : Parkinson et al. (1996) Validation Pipeline (wwpdb-vp) : trunk30967

2 Page 2 Full wwpdb X-ray Structure Validation Report 1G59 1 Overall quality at a glance i The following experimental techniques were used to determine the structure: X-RAY DIFFRACTION The reported resolution of this entry is 2.40 Å. 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 Whole archive Similar resolution (#Entries) (#Entries, resolution range(å)) R free ( ) Clashscore ( ) Ramachandran outliers ( ) Sidechain outliers ( ) RSRZ outliers ( ) RNA backbone ( ) The table below summarises the geometric issues observed across the polymeric chains and their fit to the electron density. 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. A grey segment represents the fraction of residues that are not modelled. The numeric value for each fraction is indicated below the corresponding segment, with a dot representing fractions <=5% The upper red bar (where present) indicates the fraction of residues that have poor fit to the electron density. The numeric value is given above the bar. Mol Chain Length Quality of chain 1 B 75 1 D 75 2 A C 468

3 Page 3 Full wwpdb X-ray Structure Validation Report 1G59 2 Entry composition i There are 3 unique types of molecules in this entry. The entry contains atoms, of which 0 are hydrogens and 0 are deuteriums. In the tables below, the ZeroOcc column contains the number of atoms modelled with zero occupancy, 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 TRNA(GLU). Mol Chain Residues Atoms ZeroOcc AltConf Trace 1 B 75 Total C N O P D 75 Total C N O P Molecule 2 is a protein called GLUTAMYL-TRNA SYNTHETASE. Mol Chain Residues Atoms ZeroOcc AltConf Trace 2 A 468 Total C N O S C 468 Total C N O S Molecule 3 is water. Mol Chain Residues Atoms ZeroOcc AltConf 3 B 34 Total O D 39 Total O A 107 Total O C 92 Total O

4 Page 4 Full wwpdb X-ray Structure Validation Report 1G59 3 Residue-property plots i These plots are drawn for all protein, RNA and DNA chains in the entry. The first graphic for a chain summarises the proportions of the various outlier classes displayed in the second graphic. The second graphic shows the sequence view annotated by issues in geometryand electron density. 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. A red dot above a residue indicates a poor fit to the electron density (RSRZ > 2). 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: TRNA(GLU) Chain B: C563 C564 C565 U566 G567 G568 G569 G570 U571 C572 A573 C574 C575 A576 G501 G502 C503 C504 C505 C506 A507 U508 C509 G510 U511 C512 U513 A514 G515 C516 G517 G518 U519 U520 A521 G522 G523 A524 C525 G526 C527 G528 G529 C530 C531 C532 U533 C534 U535 C536 G539 G540 C541 C542 G543 A544 A545 A546 C548 G549 G550 G551 G552 G553 U554 U555 C556 G557 A558 U559 U560 C561 C562 Molecule 1: TRNA(GLU) Chain D: C563 C564 C565 U566 G567 G568 G569 G570 U571 C572 A573 C574 C575 A576 G501 G502 C503 C504 C505 C506 A507 U508 C509 G510 U511 C512 U513 A514 G515 C516 G517 G518 U519 U520 A521 G522 G523 A524 C525 G526 C527 G528 G529 C530 C531 C532 U533 C534 U535 C536 G539 G540 C541 C542 G543 A544 A545 A546 C548 G549 G550 G551 G552 G553 U554 U555 C556 G557 A558 U559 U560 C561 C562 Molecule 2: GLUTAMYL-TRNA SYNTHETASE Chain A: G280 R281 E282 I283 F284 T285 L286 E287 E288 F289 I290 F293 T294 W295 E296 R297 V298 S299 G302 P303 V304 L307 L310 R311 W312 M313 N314 G315 K316 Y317 I318 R319 E320 V321 L322 E325 E326 V327 R330 V331 K332 P333 F334 L335 R336 L340 S341 W342 E343 S344 E345 L348 V211 S212 T213 P214 I215 H216 V217 L218 L219 Y220 R221 W225 E226 A227 P228 R229 F230 Y231 H232 M233 P234 L235 L236 R237 N238 P239 D240 K241 T242 K243 I244 S245 K246 R247 H250 T251 W255 Y256 K257 A258 E259 G260 F261 L262 A265 L266 R267 N268 Y269 L270 C271 L272 F275 D279 I146 R147 V150 P151 R152 P153 E157 V158 K159 D160 R163 G164 V165 V166 V167 Y168 D169 N170 Q171 E172 I173 P174 D175 V176 V177 L178 L179 K180 S181 Y184 P185 T186 Y187 H188 L189 A190 N191 V192 V193 D194 D195 H196 L197 M198 G199 V200 T201 D202 V203 I204 R205 A206 E207 E208 W209 L210 P79 Y80 R81 Q82 S83 E84 R85 L86 P87 L88 Y89 Q90 K91 Y92 E95 L96 L97 K98 R99 G100 W101 A105 F106 E107 E110 E111 L112 E113 Q114 I115 R116 K117 E118 K119 G120 G121 Y122 D123 G124 R127 P131 E132 E133 A134 E135 E136 R137 A138 R139 R140 G141 E142 P143 H144 V145 M1 V2 V3 T4 R5 I6 A7 P8 S9 P10 T11 G12 D13 P14 H15 Y20 F24 N25 R30 R31 G34 R35 F36 I37 V38 R39 I40 T43 D44 R45 A46 R47 Y48 V49 P50 G51 A52 E53 E54 R55 I56 L60 S66 E69 D72 V73 A74 A75 P76 T77 G78

5 Page 5 Full wwpdb X-ray Structure Validation Report 1G59 R349 R350 A351 V352 E353 L354 M355 R356 P357 R358 F359 D360 T361 E364 F365 P366 E367 K368 A369 R370 Y371 L372 E375 D376 K382 A383 Q384 R385 K386 L387 E388 L391 P392 L393 L394 K395 E396 L397 Y398 P399 R400 L401 R402 A403 Q404 E405 E406 W407 L412 E413 A414 L415 L416 R417 E422 K423 G424 V425 K426 L427 G428 Q429 V430 A431 Q432 P433 L434 R435 A436 A437 L438 S441 L442 E443 T444 P445 G446 L447 F448 E449 I450 L451 L454 G455 K456 E457 R458 A459 L460 R461 R462 L463 E464 R465 A466 L467 A468 Molecule 2: GLUTAMYL-TRNA SYNTHETASE Chain C: M1 V2 V3 T4 R5 I6 A7 P8 S9 P10 D13 G17 Y20 I21 A22 N25 R31 N32 R35 F36 I37 V38 R39 I40 E41 D42 T43 D44 R45 A46 R47 Y48 G51 A52 E53 E54 R55 I56 L57 L60 K61 S66 E69 G70 P71 D72 V73 A74 A75 P76 T77 G78 P79 Y80 R81 Q82 S83 E84 R85 L86 P87 L88 Y89 Q90 K91 Y92 E95 L96 L97 K98 R99 G100 W101 A102 A105 F106 E107 T108 P109 E110 E111 L112 E113 Q114 I115 R116 K117 E118 K119 G120 G121 Y122 D123 G124 R125 A126 R127 N128 I129 P130 P131 E132 E133 A134 E135 E136 R137 A138 R139 R140 G141 E142 P143 H144 R147 L148 K149 R152 P153 G154 T155 T156 E157 V158 K159 D160 E161 L162 R163 G164 V165 V166 V167 Y168 D169 N170 Q171 E172 D175 V176 V177 L178 L179 K180 S181 Y184 P185 H188 L189 A190 N191 V192 V193 D194 D195 H196 L197 V200 V203 I204 R205 A206 E207 E208 W209 L210 V211 S212 T213 P214 I215 H216 V217 L218 L219 Y220 R221 W225 P228 R229 F230 Y231 H232 L235 L236 R237 N238 P239 D240 K241 T242 K243 I244 S245 K246 R247 K248 E259 G260 F261 L262 A265 L266 R267 N268 Y269 L270 C271 L272 M273 S276 M277 R281 F284 T285 L286 E287 E288 F289 I290 Q291 T294 W295 E296 R297 G302 P303 V304 L307 E308 K309 L310 R311 W312 M313 N314 G315 K316 Y317 I318 R319 E320 S323 L324 E325 E326 V327 R330 V331 K332 P333 F334 L335 R336 E337 L340 S341 L348 R349 R350 A351 V352 E353 L354 M355 R356 P357 R358 F359 D360 T361 L362 K363 E364 F365 P366 E367 K368 A369 R370 Y371 L372 E375 P378 K382 A383 Q384 R385 K386 L387 E388 E389 G390 L391 P392 L393 L394 K395 E396 L397 Y398 P399 R400 L401 R402 A403 Q404 E405 E406 W407 T408 A411 L412 E413 A414 L415 L416 F419 E422 K423 G424 V425 K426 L427 G428 Q429 Q432 P433 L434 R435 A436 A437 L438 S441 L442 E443 T444 P445 G446 L447 F448 E449 I450 L451 L454 G455 K456 E457 R458 A459 L460 R461 R462 L463 E464 R465 A468

6 Page 6 Full wwpdb X-ray Structure Validation Report 1G59 4 Data and refinement statistics i Property Value Source Space group C Depositor Cell constants Å Å Å a, b, c, α, β, γ Depositor Resolution (Å) Depositor EDS % Data completeness (in resolution range) 88.4 ( ) 88.4 ( ) Depositor EDS R merge 0.11 Depositor R sym 0.11 Depositor < I/σ(I) > (at 2.39Å) Xtriage Refinement program X-PLOR 3.1 Depositor 0.218, Depositor R, R free 0.219, DCC R free test set 2847 reflections (5.06%) wwpdb-vp Wilson B-factor (Å 2 ) 29.2 Xtriage Anisotropy Xtriage Bulk solvent k sol (e/å 3 ), B sol (Å 2 ) 0.32, 71.2 EDS L-test for twinning 2 < L > = 0.43, < L 2 > = 0.26 Xtriage Estimated twinning fraction No twinning to report. Xtriage F o,f c correlation 0.92 EDS Total number of atoms wwpdb-vp Average B, all atoms (Å 2 ) 36.0 wwpdb-vp Xtriage s analysis on translational NCS is as follows: The largest off-origin peak in the Patterson function is 15.32% of the height of the origin peak. No significant pseudotranslation is detected. 1 Intensities estimated from amplitudes. 2 Theoretical values of < L >, < L 2 > for acentric reflections are 0.5, respectively for untwinned datasets, and 0.375, 0.2 for perfectly twinned datasets.

7 Page 7 Full wwpdb X-ray Structure Validation Report 1G59 5 Model quality i 5.1 Standard geometry i 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 >5 RMSZ # Z >5 1 B /1782 (1.0%) /2774 (1.9%) 1 D /1782 (1.4%) /2774 (1.9%) 2 A / /5292 (0.0%) 2 C / /5292 All All /11380 (0.4%) /16132 (0.7%) 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 D C 0 1 All All 0 2 All (43) bond length outliers are listed below: Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å) 1 D 557 G P-O B 557 G P-O B 526 G C3 -C D 549 G C3 -C B 555 U C3 -C B 536 C C3 -C B 549 G C3 -C D 535 U C3 -C D 514 A C3 -C B 522 G C3 -C B 517 G O3 -P D 518 G C5 -C D 522 G C3 -C D 512 C C3 -C

8 Page 8 Full wwpdb X-ray Structure Validation Report 1G59 Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å) 1 B 505 C P-O B 511 U C3 -C B 523 G C3 -C B 518 G P-O D 555 U C3 -C D 504 C C3 -C B 504 C C3 -C B 540 G C3 -C B 556 C C4 -C B 524 A C3 -C D 557 G O3 -P D 558 A O3 -P B 535 U C3 -C D 541 C C3 -C D 568 G C3 -C D 554 U C3 -C D 536 C C3 -C D 508 U C3 -C D 555 U P-O D 556 C C4-C D 526 G C3 -C D 506 C C3 -C D 545 A C3 -C D 510 G C3 -C B 535 U C4 -C B 569 G C3 -C D 527 C C3 -C D 558 A C3 -O D 528 G C4 -C All (108) bond angle outliers are listed below: Mol Chain Res Type Atoms Z Observed( o ) Ideal( o ) 1 D 556 C C3 -C2 -C D 576 A C3 -C2 -C D 557 G C3 -C2 -C D 558 A C3 -C2 -C B 576 A C3 -C2 -C D 575 C C3 -C2 -C D 572 C C3 -C2 -C B 515 G C3 -C2 -C D 515 G C3 -C2 -C

9 Page 9 Full wwpdb X-ray Structure Validation Report 1G59 Mol Chain Res Type Atoms Z Observed( o ) Ideal( o ) 1 B 556 C C3 -C2 -C D 560 U C3 -C2 -C B 517 G C3 -C2 -C B 518 G C3 -C2 -C D 518 G C3 -C2 -C D 557 G N9-C1 -C B 575 C C3 -C2 -C B 573 A C3 -C2 -C B 558 A C3 -C2 -C D 520 U C3 -C2 -C D 517 G C3 -C2 -C D 559 U C3 -C2 -C D 569 G C3 -C2 -C B 563 C C3 -C2 -C D 563 C C3 -C2 -C D 532 C C3 -C2 -C D 574 C C3 -C2 -C B 520 U C3 -C2 -C D 571 U C3 -C2 -C D 570 G C3 -C2 -C D 506 C C3 -C2 -C D 541 C O4 -C1 -N B 533 U C3 -C2 -C B 529 G O4 -C1 -N D 567 G C3 -C2 -C B 507 A C3 -C2 -C D 552 G C3 -C2 -C D 573 A C3 -C2 -C D 571 U O4 -C1 -N D 529 G O4 -C1 -N D 519 U C3 -C2 -C D 514 A C3 -C2 -C B 519 U C3 -C2 -C D 564 C C3 -C2 -C B 506 C C3 -C2 -C B 532 C C3 -C2 -C B 560 U O4 -C1 -N D 561 C C3 -C2 -C D 545 A O4 -C1 -N B 559 U C3 -C2 -C B 566 U C3 -C2 -C B 540 G C3 -C2 -C

10 Page 10 Full wwpdb X-ray Structure Validation Report 1G59 Mol Chain Res Type Atoms Z Observed( o ) Ideal( o ) 1 D 550 G C3 -C2 -C B 539 G C3 -C2 -C B 545 A N9-C1 -C D 553 G C3 -C2 -C D 558 A P-O3 -C B 560 U C3 -C2 -C D 568 G C3 -C2 -C D 507 A C3 -C2 -C B 568 G C3 -C2 -C B 551 G C3 -C2 -C B 513 U O4 -C1 -N B 552 G C3 -C2 -C D 562 C C3 -C2 -C D 504 C O4 -C1 -N B 562 C C3 -C2 -C D 504 C C3 -C2 -C D 533 U C3 -C2 -C B 567 G C3 -C2 -C D 509 C C3 -C2 -C B 570 G C3 -C2 -C D 550 G O4 -C1 -N B 508 U C3 -C2 -C B 516 C P-O3 -C B 571 U C3 -C2 -C D 526 G O4 -C1 -N B 528 G O4 -C1 -N D 551 G C3 -C2 -C B 504 C C3 -C2 -C B 555 U O4 -C1 -N B 514 A C3 -C2 -C D 560 U O4 -C1 -N B 553 G C3 -C2 -C B 545 A O4 -C1 -N B 564 C C3 -C2 -C B 546 A C3 -C2 -C D 539 G C3 -C2 -C D 523 G C3 -C2 -C B 550 G C3 -C2 -C D 565 C C3 -C2 -C B 501 G C3 -C2 -C B 524 A O4 -C1 -N D 519 U O4 -C1 -N

11 Page 11 Full wwpdb X-ray Structure Validation Report 1G59 Mol Chain Res Type Atoms Z Observed( o ) Ideal( o ) 2 A 322 LEU CA-CB-CG D 566 U C3 -C2 -C D 545 A N9-C1 -C D 508 U C3 -C2 -C D 540 G C3 -C2 -C B 561 C C3 -C2 -C B 523 G C3 -C2 -C B 504 C O4 -C1 -N B 572 C C3 -C2 -C D 516 C C3 -C2 -C B 542 C O4 -C1 -N B 509 C C3 -C2 -C B 513 U C3 -C2 -C B 565 C C3 -C2 -C B 523 G O4 -C1 -N There are no chirality outliers. All (2) planarity outliers are listed below: Mol Chain Res Type Group 2 C 269 TYR Sidechain 1 D 557 G Sidechain 5.2 Too-close contacts i 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 hydrogen atoms added and optimized by MolProbity. The Clashes column lists the number of clashes within the asymmetric unit, whereas Symm-Clashes lists symmetry related clashes. Mol Chain Non-H H(model) H(added) Clashes Symm-Clashes 1 B D A C A B C D All All

12 Page 12 Full wwpdb X-ray Structure Validation Report 1G59 The all-atom clashscore is defined as the number of clashes found per 1000 atoms (including hydrogen atoms). The all-atom clashscore for this structure is 46. All (929) close contacts within the same asymmetric unit are listed below, sorted by their clash magnitude. Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 1:D:517:G:N2 1:D:557:G:H :B:575:C:H5 2:A:47:ARG:HH :C:37:ILE:HG23 2:C:69:GLU:HB :A:445:PRO:HG2 2:A:450:ILE:HD :A:4:THR:HB 2:A:25:ASN:HD :C:4:THR:HB 2:C:25:ASN:HD :C:240:ASP:OD1 2:C:242:THR:HG :C:262:LEU:H 2:C:314:ASN:HD :C:267:ARG:HD2 2:C:286:LEU:HG :A:262:LEU:H 2:A:314:ASN:HD :D:563:C:H2 1:D:564:C:C :A:112:LEU:HD23 2:A:115:ILE:HD :D:574:C:H4 1:D:575:C:OP :B:550:G:O2 1:B:551:G:H :A:460:LEU:O 2:A:464:GLU:HG :A:77:THR:HG21 2:A:198:MET:HA :C:130:PRO:HG2 2:C:133:GLU:HB :A:1:MET:HE3 2:A:35:ARG:HD :D:535:U:H4 2:C:432:GLN:HE :B:556:C:C2 1:B:557:G:H :D:550:G:O2 1:D:551:G:H :A:445:PRO:HG2 2:A:450:ILE:CD :C:238:ASN:HD22 2:C:242:THR:HG :A:375:GLU:HG3 2:A:465:ARG:NH :B:557:G:H5 1:B:557:G:H :A:205:ARG:HD3 2:A:232:HIS:CE :D:556:C:O2 1:D:556:C:H :A:205:ARG:HD3 2:A:232:HIS:HE :A:294:THR:HG22 2:A:296:GLU:H :A:111:GLU:O 2:A:115:ILE:HG :C:137:ARG:O 2:C:142:GLU:HB :C:75:ALA:HB3 2:C:80:TYR:CZ :A:404:GLN:HG3 2:A:415:LEU:HD :A:153:PRO:HD2 3:A:506:HOH:O :A:205:ARG:HG3 2:A:209:TRP:HD :B:563:C:H2 1:B:564:C:C :C:307:LEU:O 2:C:311:ARG:HG

13 Page 13 Full wwpdb X-ray Structure Validation Report 1G59 Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 2:C:369:ALA:HB1 2:C:372:LEU:HD :A:398:TYR:HD1 2:A:463:LEU:HD :B:517:G:N2 1:B:557:G:H :A:349:ARG:HG2 2:A:349:ARG:HH :A:444:THR:HG23 2:A:445:PRO:HD :A:384:GLN:HE21 2:A:388:GLU:HG :D:564:C:H2 1:D:565:C:H :C:3:VAL:CG1 2:C:37:ILE:HD :C:463:LEU:C 2:C:463:LEU:HD :A:404:GLN:CG 2:A:415:LEU:HD :B:556:C:H2 1:B:557:G:H :A:407:TRP:CE2 2:A:456:LYS:HA :A:152:ARG:HA 2:A:152:ARG:HH :D:563:C:H2 1:D:564:C:H :A:73:VAL:HG12 2:A:73:VAL:O :C:237:ARG:NH1 2:C:302:GLY:HA :D:564:C:H2 1:D:565:C:C :D:565:C:H2 1:D:566:U:C :A:333:PRO:HD3 3:A:493:HOH:O :C:205:ARG:HG3 2:C:209:TRP:HD :C:137:ARG:HH11 2:C:137:ARG:HB :C:325:GLU:HG3 2:C:349:ARG:HE :D:535:U:C4 2:C:432:GLN:HE :D:555:U:H5 3:D:247:HOH:O :D:517:G:H21 1:D:557:G:H :C:95:GLU:O 2:C:99:ARG:HB :A:391:LEU:HD23 2:A:395:LYS:HE :C:157:GLU:HG2 2:C:167:VAL:HG :A:267:ARG:HD3 3:A:529:HOH:O :A:205:ARG:HG3 2:A:209:TRP:CD :B:570:G:H2 1:B:571:U:C :A:30:ARG:HB3 2:A:290:ILE:HD :C:262:LEU:N 2:C:314:ASN:HD :D:553:G:C2 1:D:554:U:H :A:397:LEU:HG 2:A:401:LEU:HD :B:566:U:O2 1:B:567:G:H :A:226:GLU:HA 3:A:547:HOH:O :D:517:G:N2 1:D:557:G:C :C:205:ARG:HD3 2:C:232:HIS:CE :A:445:PRO:CG 2:A:450:ILE:HD :C:2:VAL:HG21 2:C:32:ASN:HD

14 Page 14 Full wwpdb X-ray Structure Validation Report 1G59 Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 2:A:262:LEU:H 2:A:314:ASN:ND :B:562:C:O2 1:B:563:C:H :D:519:U:H2 1:D:521:A:OP :A:236:LEU:O 2:A:244:ILE:HG :D:512:C:OP1 2:C:304:VAL:HG :D:556:C:H5 3:D:255:HOH:O :C:385:ARG:O 2:C:389:GLU:HB :C:454:LEU:O 2:C:458:ARG:HD :B:575:C:H5 2:A:47:ARG:NH :A:261:PHE:CE2 2:A:310:LEU:HD :C:169:ASP:O 2:C:172:GLU:HG :B:565:C:O2 1:B:566:U:H :C:137:ARG:HH11 2:C:137:ARG:CB :A:454:LEU:HD23 2:A:458:ARG:HE :A:95:GLU:O 2:A:99:ARG:HB :B:564:C:H2 1:B:565:C:C :B:558:A:H4 1:B:559:U:OP :B:564:C:H2 1:B:565:C:H :D:567:G:O2 1:D:568:G:H :B:563:C:H2 1:B:564:C:H :C:236:LEU:HB2 2:C:244:ILE:HD :C:262:LEU:HD22 2:C:330:ARG:HH :A:163:ARG:NH2 2:A:232:HIS:O :C:393:LEU:HD22 2:C:419:PHE:CE :A:262:LEU:N 2:A:314:ASN:HD :A:383:ALA:HA 2:A:442:LEU:HD :B:517:G:O2 1:B:557:G:N :B:569:G:O2 1:B:570:G:H :C:163:ARG:NH2 2:C:232:HIS:O :C:391:LEU:N 2:C:392:PRO:HD :D:565:C:H2 1:D:566:U:H :C:75:ALA:HB3 2:C:80:TYR:OH :A:39:ARG:NH2 2:A:195:ASP:OD :B:566:U:H2 1:B:567:G:H :C:426:LYS:HB2 2:C:429:GLN:NE :C:444:THR:HG23 2:C:445:PRO:HD :C:8:PRO:HD2 2:C:39:ARG:O :C:235:LEU:O 2:C:237:ARG:HD :C:393:LEU:HD22 2:C:419:PHE:HE :B:576:A:O2 2:A:181:SER:HB :C:106:PHE:CD2 2:C:144:HIS:HB

15 Page 15 Full wwpdb X-ray Structure Validation Report 1G59 Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 2:A:349:ARG:NH2 2:A:349:ARG:HG :A:375:GLU:HG3 2:A:465:ARG:HH :B:512:C:OP1 2:A:304:VAL:HG :D:562:C:O2 1:D:563:C:H :B:544:A:O2 1:B:545:A:H :A:262:LEU:HD13 2:A:330:ARG:NH :B:557:G:C8 1:B:557:G:H :C:157:GLU:CG 2:C:167:VAL:HG :C:391:LEU:O 2:C:395:LYS:HG :B:553:G:C2 1:B:554:U:H :C:110:GLU:O 2:C:114:GLN:HG :C:158:VAL:HG22 2:C:217:VAL:HG :C:445:PRO:HG2 2:C:450:ILE:HD :A:348:LEU:O 2:A:352:VAL:HG :C:267:ARG:HD3 3:C:484:HOH:O :C:355:MET:HE1 2:C:445:PRO:HD :D:557:G:H8 1:D:557:G:H :A:349:ARG:CG 2:A:349:ARG:HH :C:4:THR:HB 2:C:25:ASN:ND :D:565:C:O2 1:D:566:U:H :D:561:C:H2 1:D:562:C:C :A:132:GLU:HA 2:A:132:GLU:OE :C:285:THR:OG1 2:C:288:GLU:HG :D:556:C:O2 1:D:557:G:H :D:566:U:H2 1:D:567:G:H :D:569:G:O2 1:D:570:G:H :C:205:ARG:HG3 2:C:209:TRP:CD :A:340:LEU:HD21 2:A:370:ARG:NH :C:107:GLU:N 2:C:107:GLU:OE :D:544:A:O2 1:D:545:A:H :C:458:ARG:HH11 2:C:458:ARG:CG :A:370:ARG:HG3 2:A:370:ARG:HH :B:570:G:H2 1:B:571:U:H :C:262:LEU:H 2:C:314:ASN:ND :A:444:THR:HG23 2:A:445:PRO:CD :A:81:ARG:HB3 2:A:84:GLU:HG :C:131:PRO:O 2:C:135:GLU:HG :D:566:U:O2 1:D:567:G:H :A:75:ALA:HB1 2:A:76:PRO:HD :A:365:PHE:HB3 2:A:366:PRO:HD :A:116:ARG:HG3 2:A:121:GLY:HA

16 Page 16 Full wwpdb X-ray Structure Validation Report 1G59 Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 2:A:444:THR:HG22 2:A:445:PRO:O :A:69:GLU:HB3 2:A:75:ALA:CB :A:441:SER:O 2:A:442:LEU:HB :A:7:ALA:HA 2:A:39:ARG:O :A:56:ILE:O 2:A:60:LEU:HG :C:107:GLU:HB2 2:C:112:LEU:HD :A:11:THR:HG22 2:A:47:ARG:O :A:463:LEU:HD22 2:A:463:LEU:O :A:37:ILE:HG23 2:A:69:GLU:HB :B:519:U:H2 1:B:521:A:OP :D:506:C:H2 1:D:507:A:C :C:355:MET:HE2 2:C:355:MET:HA :D:517:G:H4 1:D:518:G:OP :C:140:ARG:HD2 2:C:140:ARG:N :C:111:GLU:O 2:C:115:ILE:HD :C:7:ALA:HA 2:C:39:ARG:O :D:531:C:H2 1:D:532:C:C :A:189:LEU:O 2:A:193:VAL:HG :A:393:LEU:HD23 2:A:394:LEU:N :A:446:GLY:O 2:A:450:ILE:HG :D:562:C:H2 1:D:563:C:C :A:384:GLN:NE2 2:A:388:GLU:HG :C:444:THR:HG22 2:C:445:PRO:O :D:567:G:H2 1:D:568:G:H :C:105:ALA:O 2:C:144:HIS:HB :B:506:C:H2 1:B:507:A:C :B:567:G:O2 1:B:568:G:H :C:355:MET:HE3 2:C:445:PRO:HG :B:565:C:H2 1:B:566:U:C :C:465:ARG:HB3 2:C:465:ARG:HH :D:555:U:C2 1:D:556:C:H :A:69:GLU:HB3 2:A:75:ALA:HB :B:517:G:H21 1:B:557:G:H :A:122:TYR:CE2 2:A:124:GLY:HA :A:139:ARG:C 2:A:141:GLY:H :A:82:GLN:HG3 2:A:89:TYR:OH :B:504:C:H2 1:B:505:C:C :B:550:G:HO2 1:B:551:G:H :A:136:GLU:HG3 2:A:140:ARG:NH :A:213:THR:HA 2:A:216:HIS:HD :C:355:MET:CE 2:C:358:ARG:HD

17 Page 17 Full wwpdb X-ray Structure Validation Report 1G59 Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 1:D:518:G:H5 1:D:560:U:O :D:569:G:H2 1:D:570:G:H :A:397:LEU:HG 2:A:401:LEU:CD :C:460:LEU:O 2:C:464:GLU:HG :A:401:LEU:HB3 2:A:460:LEU:HD :A:75:ALA:HB3 2:A:80:TYR:CZ :C:51:GLY:O 2:C:54:GLU:HG :C:56:ILE:N 2:C:56:ILE:HD :A:136:GLU:O 2:A:140:ARG:HG :A:240:ASP:OD1 2:A:242:THR:OG :C:148:LEU:HB2 2:C:178:LEU:HD :A:294:THR:HG22 2:A:296:GLU:N :B:562:C:H2 1:B:563:C:C :D:551:G:H2 1:D:552:G:H :C:363:LYS:O 2:C:366:PRO:HD :C:435:ARG:HD2 2:C:442:LEU:HA :D:555:U:H2 1:D:556:C:H :D:566:U:H2 1:D:567:G:C :A:184:TYR:HE1 3:A:487:HOH:O :B:567:G:H2 1:B:568:G:H :C:147:ARG:HG2 2:C:147:ARG:HH :D:543:G:O2 1:D:544:A:H :C:237:ARG:HH11 2:C:302:GLY:HA :C:114:GLN:O 2:C:118:GLU:HG :C:44:ASP:OD2 2:C:47:ARG:HG :A:101:TRP:HH2 3:A:575:HOH:O :A:6:ILE:O 2:A:8:PRO:HD :C:75:ALA:HB1 2:C:76:PRO:HD :D:517:G:O2 1:D:557:G:N :C:162:LEU:HD21 2:C:231:TYR:HD :D:505:C:O2 1:D:506:C:H :B:535:U:C4 2:A:432:GLN:HE :B:543:G:O2 1:B:544:A:H :D:504:C:H2 1:D:505:C:C :C:398:TYR:HB3 2:C:399:PRO:HD :A:391:LEU:CD2 2:A:395:LYS:HE :B:566:U:H2 1:B:567:G:C :B:539:G:O2 1:B:540:G:H :C:109:PRO:HA 2:C:112:LEU:HD :B:552:G:H2 1:B:553:G:O :D:563:C:H2 1:D:564:C:C

18 Page 18 Full wwpdb X-ray Structure Validation Report 1G59 Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 1:B:568:G:H2 1:B:569:G:H :B:505:C:O2 1:B:506:C:H :A:237:ARG:NH1 2:A:302:GLY:HA :B:561:C:H2 1:B:562:C:C :A:461:ARG:O 2:A:464:GLU:HB :C:229:ARG:HB2 2:C:229:ARG:HH :B:505:C:H2 1:B:506:C:H :B:569:G:H2 1:B:570:G:H :A:398:TYR:CD1 2:A:463:LEU:HD :C:147:ARG:HG2 2:C:147:ARG:NH :C:326:GLU:OE1 2:C:330:ARG:NE :B:576:A:H5 2:A:45:ARG:CZ :A:412:LEU:HG 2:A:451:LEU:HD :A:81:ARG:HB3 2:A:84:GLU:CG :B:517:G:C5 1:B:557:G:C :A:4:THR:HB 2:A:25:ASN:ND :C:236:LEU:HD12 2:C:303:PRO:HG :D:505:C:H2 1:D:506:C:H :A:333:PRO:HG3 2:A:336:ARG:NH :C:115:ILE:O 2:C:119:LYS:HG :C:324:LEU:HD11 2:C:353:GLU:HB :A:202:ASP:OD1 2:A:229:ARG:HD :B:526:G:O2 1:B:527:C:H :C:316:LYS:HE3 2:C:320:GLU:CD :B:502:G:H2 1:B:503:C:C :B:517:G:H4 1:B:518:G:OP :C:398:TYR:CE2 2:C:402:ARG:HG :A:92:TYR:O 2:A:95:GLU:HB :A:124:GLY:O 2:A:127:ARG:HB :C:71:PRO:HB3 2:C:81:ARG:NH :C:87:PRO:O 2:C:90:GLN:HB :D:568:G:H2 1:D:569:G:H :A:370:ARG:HG3 2:A:370:ARG:NH :C:89:TYR:CD2 2:C:185:PRO:HG :D:558:A:H4 1:D:559:U:OP :C:378:PRO:HA 3:C:530:HOH:O :C:458:ARG:NH1 2:C:458:ARG:HG :D:501:G:H2 1:D:502:G:C :C:45:ARG:HG2 2:C:184:TYR:CE :C:75:ALA:HB3 2:C:80:TYR:CE :D:503:C:O2 1:D:504:C:H

19 Page 19 Full wwpdb X-ray Structure Validation Report 1G59 Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 1:D:556:C:C2 1:D:556:C:O :D:564:C:O2 1:D:565:C:H :D:570:G:H2 1:D:571:U:C :A:423:LYS:HB2 2:A:423:LYS:NZ :C:136:GLU:HA 2:C:139:ARG:HD :C:350:ARG:O 2:C:350:ARG:HD :D:502:G:H2 1:D:503:C:C :A:73:VAL:O 2:A:74:ALA:O :B:530:C:H2 1:B:531:C:H :D:534:C:O2 2:C:435:ARG:NH :B:564:C:O2 1:B:565:C:H :D:541:C:O2 1:D:542:C:H :A:170:ASN:HA 2:A:173:ILE:HD :A:333:PRO:HG3 2:A:336:ARG:HH :B:503:C:O2 1:B:504:C:H :C:426:LYS:HB2 2:C:429:GLN:HE :A:116:ARG:CG 2:A:121:GLY:HA :C:423:LYS:NZ 2:C:423:LYS:HB :D:569:G:H4 2:C:237:ARG:HH :C:238:ASN:O 2:C:304:VAL:HG :D:539:G:H2 1:D:540:G:H :C:135:GLU:O 2:C:139:ARG:HD :C:139:ARG:C 2:C:141:GLY:H :D:506:C:OP1 2:C:163:ARG:HG :D:563:C:C2 1:D:564:C:H :B:523:G:O2 1:B:524:A:H :C:211:VAL:O 2:C:214:PRO:HD :C:266:LEU:HD22 2:C:270:LEU:HD :C:435:ARG:NH1 2:C:444:THR:HG :B:531:C:H2 1:B:532:C:C :B:559:U:O2 1:B:560:U:H :A:85:ARG:NH1 2:A:194:ASP:OD :A:327:VAL:HG12 2:A:352:VAL:HG :C:355:MET:HE2 2:C:358:ARG:HD :C:441:SER:O 2:C:442:LEU:HB :D:530:C:H2 1:D:531:C:H :D:539:G:O2 1:D:540:G:H :C:162:LEU:N 2:C:162:LEU:HD :C:160:ASP:OD2 2:C:232:HIS:HD :C:73:VAL:O 2:C:74:ALA:O :A:178:LEU:HB3 2:A:189:LEU:HG

20 Page 20 Full wwpdb X-ray Structure Validation Report 1G59 Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 2:C:75:ALA:CB 2:C:80:TYR:OH :D:567:G:O2 1:D:568:G:C :C:135:GLU:O 2:C:139:ARG:NH :D:529:G:H2 1:D:530:C:C :D:523:G:H2 1:D:524:A:H :D:531:C:H2 1:D:532:C:H :D:556:C:C2 1:D:557:G:H :D:556:C:C2 1:D:557:G:C :A:407:TRP:CZ2 2:A:456:LYS:HA :A:413:GLU:HG3 2:A:448:PHE:CZ :A:137:ARG:O 2:A:142:GLU:HB :A:139:ARG:HE 2:A:140:ARG:HH :C:220:TYR:CZ 2:C:228:PRO:HD :C:404:GLN:NE2 2:C:415:LEU:HD :D:544:A:C2 1:D:545:A:H :A:75:ALA:HB3 2:A:80:TYR:OH :D:521:A:H61 1:D:546:A:H :A:139:ARG:HB3 2:A:140:ARG:HE :A:75:ALA:HB3 2:A:80:TYR:CE :C:268:ASN:C 2:C:268:ASN:HD :C:276:SER:O 2:C:297:ARG:HD :C:10:PRO:HB3 2:C:53:GLU:HA :C:286:LEU:O 2:C:290:ILE:HG :B:556:C:H2 1:B:556:C:O :C:3:VAL:HG11 2:C:37:ILE:HD :A:52:ALA:O 2:A:56:ILE:HG :B:556:C:H2 1:B:557:G:C :C:205:ARG:O 2:C:232:HIS:HA :A:238:ASN:HB2 2:A:240:ASP:OD :A:450:ILE:HD13 2:A:450:ILE:N :B:530:C:H2 1:B:531:C:C :B:554:U:H2 1:B:555:U:C :C:458:ARG:CB 2:C:458:ARG:HH :D:570:G:H2 1:D:571:U:H :B:525:C:H2 1:B:526:G:C :D:563:C:C2 1:D:564:C:C :C:119:LYS:O 2:C:120:GLY:C :C:116:ARG:HG2 2:C:121:GLY:HA :C:31:ARG:HD2 2:C:31:ARG:O :C:74:ALA:O 2:C:75:ALA:HB :D:552:G:H2 1:D:553:G:O

21 Page 21 Full wwpdb X-ray Structure Validation Report 1G59 Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 2:A:393:LEU:HA 2:A:396:GLU:HB :D:506:C:H2 1:D:507:A:H :A:330:ARG:O 2:A:333:PRO:HD :B:521:A:H61 1:B:546:A:H :A:114:GLN:O 2:A:118:GLU:HG :C:207:GLU:HA 2:C:232:HIS:HB :D:517:G:C6 1:D:558:A:C :A:152:ARG:NH1 2:A:152:ARG:HA :B:576:A:H5 2:A:45:ARG:NH :C:239:PRO:HA 2:C:304:VAL:CG :A:350:ARG:NH1 2:A:354:LEU:HD :A:398:TYR:N 2:A:399:PRO:HD :A:383:ALA:CA 2:A:442:LEU:HD :D:539:G:H2 1:D:540:G:C :D:571:U:H2 1:D:572:C:C :A:427:LEU:O 2:A:430:VAL:HG :C:260:GLY:HA2 2:C:334:PHE:CZ :C:396:GLU:OE1 2:C:423:LYS:HD :C:458:ARG:HH11 2:C:458:ARG:HB :D:525:C:H2 1:D:526:G:C :D:556:C:H2 1:D:557:G:H :A:350:ARG:O 2:A:350:ARG:HD :A:385:ARG:HH11 2:A:385:ARG:HG :B:551:G:H2 1:B:552:G:H :B:565:C:H2 1:B:566:U:H :C:458:ARG:HH11 2:C:458:ARG:HG :A:206:ALA:HB1 2:A:235:LEU:CD :C:331:VAL:HG21 2:C:365:PHE:CD :A:398:TYR:CE2 2:A:402:ARG:HD :C:446:GLY:O 2:C:450:ILE:HG :A:31:ARG:NH1 2:A:293:PHE:O :C:236:LEU:CB 2:C:244:ILE:HD :C:265:ALA:HB3 2:C:314:ASN:HD :A:105:ALA:HB2 2:A:147:ARG:HD :A:213:THR:N 2:A:214:PRO:HD :A:214:PRO:HA 2:A:217:VAL:HG :B:529:G:H2 1:B:530:C:C :C:236:LEU:HB3 2:C:244:ILE:HG :D:523:G:H2 1:D:524:A:C :D:530:C:O2 1:D:531:C:H :A:170:ASN:N 2:A:170:ASN:HD

22 Page 22 Full wwpdb X-ray Structure Validation Report 1G59 Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 1:D:559:U:C5 1:D:560:U:C :D:575:C:O4 1:D:575:C:O :B:555:U:H2 1:B:556:C:H :D:526:G:O2 1:D:527:C:H :B:523:G:H2 1:B:524:A:H :B:558:A:O2 1:B:559:U:H :A:152:ARG:NH2 2:A:173:ILE:O :A:74:ALA:O 2:A:75:ALA:HB :B:539:G:H2 1:B:540:G:H :C:111:GLU:O 2:C:114:GLN:HB :C:178:LEU:O 2:C:185:PRO:HA :C:423:LYS:HZ3 2:C:423:LYS:HB :A:267:ARG:CD 3:A:529:HOH:O :B:539:G:H2 1:B:540:G:C :D:553:G:C3 1:D:554:U:H :A:192:VAL:HG13 2:A:220:TYR:CE :A:391:LEU:O 2:A:395:LYS:HG :C:208:GLU:CG 2:C:235:LEU:HD :C:208:GLU:HG3 2:C:235:LEU:HD :A:119:LYS:O 2:A:120:GLY:C :A:131:PRO:O 2:A:135:GLU:HG :C:110:GLU:H 2:C:110:GLU:CD :C:386:LYS:HE2 2:C:432:GLN:HB :B:523:G:H2 1:B:524:A:C :C:463:LEU:O 2:C:463:LEU:HD :D:505:C:H2 1:D:506:C:C :B:502:G:O2 1:B:503:C:H :B:563:C:H2 1:B:564:C:C :C:147:ARG:NH1 2:C:175:ASP:O :C:238:ASN:HB3 2:C:239:PRO:HD :D:553:G:H2 1:D:554:U:H :A:15:HIS:CE1 2:A:251:THR:HB :B:511:U:O2 1:B:512:C:H :B:558:A:H1 1:B:560:U:C :C:412:LEU:O 2:C:416:LEU:HD :C:407:TRP:CE2 2:C:456:LYS:HA :C:57:LEU:O 2:C:61:LYS:HD :D:530:C:H2 1:D:531:C:C :B:568:G:H2 1:B:569:G:C :C:444:THR:HG23 2:C:445:PRO:CD :D:535:U:N3 2:C:444:THR:O

23 Page 23 Full wwpdb X-ray Structure Validation Report 1G59 Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 2:C:426:LYS:O 2:C:429:GLN:HB :D:516:C:O2 1:D:517:G:P :A:211:VAL:O 2:A:214:PRO:HD :A:285:THR:OG1 2:A:288:GLU:HG :A:152:ARG:HG3 2:A:152:ARG:HH :A:391:LEU:HA 2:A:394:LEU:HD :C:238:ASN:ND2 2:C:248:LYS:HD :A:207:GLU:HA 2:A:232:HIS:HB :A:436:ALA:HB2 2:A:442:LEU:HD :C:270:LEU:O 2:C:273:MET:HB :A:110:GLU:CD 2:A:110:GLU:H :A:407:TRP:NE1 2:A:456:LYS:N :B:517:G:C6 1:B:557:G:C :C:365:PHE:HB3 2:C:366:PRO:HD :C:461:ARG:O 2:C:464:GLU:HB :B:541:C:O2 1:B:542:C:H :A:91:LYS:HG2 2:A:92:TYR:N :B:505:C:H2 1:B:506:C:C :B:544:A:C2 1:B:545:A:H :C:458:ARG:NH1 2:C:458:ARG:CG :A:178:LEU:O 2:A:185:PRO:HA :D:569:G:O2 1:D:570:G:C :D:518:G:C5 1:D:560:U:O :D:551:G:H2 1:D:552:G:C :A:107:GLU:N 2:A:107:GLU:OE :A:188:HIS:HA 2:A:216:HIS:HE :A:238:ASN:O 2:A:304:VAL:HG :D:542:C:O2 1:D:543:G:H :A:147:ARG:HB3 2:A:175:ASP:O :B:556:C:C2 1:B:557:G:C :C:388:GLU:HA 2:C:391:LEU:HD :C:41:GLU:HA 2:C:82:GLN:HG :C:375:GLU:HG3 2:C:465:ARG:HH :A:435:ARG:HD2 2:A:444:THR:HB :A:73:VAL:CG1 2:A:73:VAL:O :A:77:THR:HG22 2:A:77:THR:O :A:92:TYR:CE2 2:A:225:TRP:HH :A:286:LEU:O 2:A:290:ILE:HG :A:307:LEU:O 2:A:311:ARG:HG :B:556:C:C3 1:B:557:G:C :D:561:C:H2 1:D:562:C:C

24 Page 24 Full wwpdb X-ray Structure Validation Report 1G59 Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 2:A:311:ARG:HH11 2:A:311:ARG:HB :A:3:VAL:HB 2:A:200:VAL:HA :C:122:TYR:CE2 2:C:124:GLY:HA :C:435:ARG:HD3 2:C:444:THR:HB :A:152:ARG:NH1 2:A:152:ARG:HG :A:279:ASP:OD2 2:A:281:ARG:HB :A:316:LYS:HE2 2:A:320:GLU:CD :A:401:LEU:CB 2:A:460:LEU:HD :B:525:C:H2 1:B:526:G:H :B:556:C:C3 1:B:557:G:H :B:518:G:N2 1:B:557:G:H :D:556:C:C2 1:D:557:G:H :A:262:LEU:HB2 2:A:314:ASN:ND :A:86:LEU:HA 2:A:89:TYR:HD :B:506:C:H2 1:B:507:A:H :C:326:GLU:O 2:C:330:ARG:HG :A:262:LEU:HB2 2:A:314:ASN:HD :C:169:ASP:OD2 2:C:171:GLN:HB :C:208:GLU:HG2 2:C:235:LEU:HD :C:229:ARG:CG 2:C:229:ARG:HH :A:112:LEU:HA 2:A:115:ILE:HD :A:44:ASP:O 2:A:46:ALA:N :C:239:PRO:HD3 3:C:478:HOH:O :C:71:PRO:HB3 2:C:81:ARG:HH :A:262:LEU:HD13 2:A:330:ARG:HH :C:330:ARG:HD3 3:C:509:HOH:O :D:517:G:C4 1:D:558:A:C :A:194:ASP:O 2:A:198:MET:HB :C:355:MET:HE1 2:C:358:ARG:HD :A:417:ARG:NH1 2:A:427:LEU:HD :D:517:G:C2 1:D:558:A:C :C:426:LYS:H 2:C:429:GLN:NE :C:261:PHE:CE2 2:C:310:LEU:HD :C:385:ARG:HH11 2:C:385:ARG:CB :B:508:U:C2 1:B:515:G:O :A:423:LYS:HZ3 2:A:423:LYS:HB :B:527:C:H2 1:B:528:G:H :C:135:GLU:HB3 2:C:139:ARG:CZ :C:246:LYS:O 2:C:246:LYS:HE :A:257:LYS:HG2 3:A:507:HOH:O :A:461:ARG:NH2 2:A:462:ARG:HB

25 Page 25 Full wwpdb X-ray Structure Validation Report 1G59 Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 1:B:518:G:H5 1:B:560:U:O :D:534:C:H5 3:D:70:HOH:O :D:517:G:H22 1:D:557:G:H :B:561:C:H2 1:B:562:C:C :C:422:GLU:HG2 2:C:423:LYS:NZ :C:53:GLU:HG2 2:C:54:GLU:N :A:169:ASP:HB3 2:A:172:GLU:HG :C:195:ASP:HA 2:C:200:VAL:HG :D:517:G:C6 1:D:557:G:C :A:332:LYS:O 2:A:336:ARG:HG :A:404:GLN:HG2 2:A:415:LEU:HD :B:553:G:C3 1:B:554:U:H :C:195:ASP:O 2:C:200:VAL:HG :C:246:LYS:HG3 2:C:247:ARG:N :C:6:ILE:HG13 2:C:6:ILE:O :D:505:C:H4 2:C:163:ARG:HD :A:400:ARG:HH22 2:A:422:GLU:CD :B:504:C:H2 1:B:505:C:H :B:540:G:H2 1:B:541:C:C :C:358:ARG:NH1 2:C:445:PRO:HB :D:508:U:H6 1:D:508:U:O :C:348:LEU:O 2:C:352:VAL:HG :C:79:PRO:HB3 2:C:84:GLU:OE :A:393:LEU:C 2:A:393:LEU:HD :B:542:C:O2 1:B:543:G:H :C:238:ASN:HD22 2:C:242:THR:CG :A:157:GLU:HG3 2:A:167:VAL:HG :C:243:LYS:O 2:C:243:LYS:HG :D:525:C:H2 1:D:526:G:H :D:569:G:H2 1:D:570:G:C :B:562:C:O2 1:B:563:C:C :C:391:LEU:N 2:C:392:PRO:CD :D:525:C:O2 1:D:526:G:H :A:376:ASP:O 2:A:376:ASP:CG :C:116:ARG:HG2 2:C:120:GLY:O :C:5:ARG:HH21 2:C:195:ASP:CG :A:105:ALA:O 2:A:144:HIS:HB :A:157:GLU:HG2 3:A:488:HOH:O :B:508:U:O5 1:B:508:U:H :A:20:TYR:O 2:A:24:PHE:HD :C:406:GLU:HG3 2:C:408:THR:HG

26 Page 26 Full wwpdb X-ray Structure Validation Report 1G59 Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 1:D:553:G:O2 1:D:554:U:H :A:239:PRO:HA 2:A:304:VAL:HG :C:238:ASN:HD21 2:C:245:SER:N :C:385:ARG:HH11 2:C:385:ARG:HB :C:435:ARG:HH11 2:C:444:THR:CG :A:44:ASP:C 2:A:46:ALA:H :C:265:ALA:CB 2:C:314:ASN:HD :C:267:ARG:NH2 2:C:284:PHE:O :C:465:ARG:O 2:C:468:ALA:HB :C:122:TYR:OH 2:C:125:ARG:HG :C:277:MET:HB2 3:C:549:HOH:O :C:390:GLY:C 2:C:392:PRO:HD :A:386:LYS:HE3 2:A:432:GLN:HG :C:213:THR:O 2:C:217:VAL:HG :A:160:ASP:OD2 2:A:232:HIS:HD :B:556:C:O2 1:B:557:G:H :C:361:THR:O 2:C:364:GLU:HB :D:535:U:H4 2:C:432:GLN:NE :A:314:ASN:HB3 2:A:360:ASP:O :C:196:HIS:HD2 3:C:529:HOH:O :C:236:LEU:O 2:C:244:ILE:HG :C:425:VAL:HG22 2:C:429:GLN:OE :D:511:U:O2 1:D:512:C:H :C:125:ARG:HE 2:C:125:ARG:HB :C:323:SER:OG 2:C:326:GLU:HB :C:3:VAL:HG13 2:C:37:ILE:HD :D:509:C:H4 1:D:510:G:OP :A:396:GLU:OE1 2:A:423:LYS:HE :A:6:ILE:HD11 2:A:38:VAL:HG :B:531:C:H2 1:B:532:C:H :B:530:C:O2 1:B:531:C:H :B:553:G:H2 1:B:554:U:H :B:569:G:H2 1:B:570:G:C :C:463:LEU:CD2 2:C:463:LEU:C :B:573:A:C2 1:B:575:C:N :C:115:ILE:CG2 2:C:122:TYR:HA :C:397:LEU:HG 2:C:401:LEU:HD :D:504:C:H2 1:D:505:C:H :D:517:G:H21 1:D:557:G:C :A:333:PRO:HA 2:A:336:ARG:CZ :B:509:C:H4 1:B:510:G:OP

27 Page 27 Full wwpdb X-ray Structure Validation Report 1G59 Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 1:B:551:G:H2 1:B:552:G:C :D:561:C:H2 1:D:562:C:H :A:213:THR:HA 2:A:216:HIS:CD :C:17:GLY:O 2:C:20:TYR:HB :D:568:G:H2 1:D:569:G:C :A:463:LEU:HD22 2:A:467:LEU:HG :A:75:ALA:HB1 2:A:76:PRO:CD :C:229:ARG:CB 2:C:229:ARG:HH :C:75:ALA:HB1 2:C:76:PRO:CD :D:555:U:C3 1:D:556:C:H :A:255:TRP:CZ2 2:A:259:GLU:HG :B:562:C:O5 1:B:562:C:H :C:86:LEU:N 2:C:87:PRO:HD :C:96:LEU:HB3 2:C:102:ALA:HB :D:556:C:H2 1:D:557:G:C :A:133:GLU:HG2 2:A:137:ARG:HD :A:176:VAL:HG11 2:A:215:ILE:HD :A:355:MET:HG3 2:A:369:ALA:HB :A:435:ARG:CD 2:A:444:THR:HB :C:281:ARG:HG2 2:C:281:ARG:HH :D:523:G:O2 1:D:524:A:H :A:40:ILE:O 2:A:82:GLN:HB :D:540:G:H2 1:D:541:C:C :D:557:G:C8 1:D:557:G:H :A:69:GLU:CB 2:A:75:ALA:HB :B:552:G:C4 1:B:553:G:C :B:555:U:C2 1:B:556:C:H :C:140:ARG:HD2 2:C:140:ARG:H :C:281:ARG:HG2 2:C:281:ARG:NH :D:556:C:O2 1:D:557:G:C :B:517:G:O6 1:B:555:U:H :C:422:GLU:HG2 2:C:423:LYS:HZ :B:516:C:O2 1:B:517:G:P :D:505:C:O3 2:C:163:ARG:HG :C:238:ASN:HD21 2:C:245:SER:CB :C:401:LEU:CD1 2:C:415:LEU:HD :C:383:ALA:HA 2:C:442:LEU:HD :A:157:GLU:CG 2:A:167:VAL:HG :A:51:GLY:HA2 2:A:54:GLU:OE :B:534:C:H4 2:A:426:LYS:NZ :A:275:PHE:CE2 2:A:297:ARG:HB

28 Page 28 Full wwpdb X-ray Structure Validation Report 1G59 Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 2:C:441:SER:O 2:C:442:LEU:CB :A:139:ARG:C 2:A:141:GLY:N :A:202:ASP:CG 2:A:229:ARG:HH :B:556:C:O2 1:B:556:C:C :C:110:GLU:N 2:C:110:GLU:OE :A:136:GLU:HA 2:A:140:ARG:NH :A:1:MET:SD 2:A:34:GLY:HA :A:1:MET:CE 2:A:35:ARG:HH :A:438:LEU:O 2:A:462:ARG:HD :C:185:PRO:HB3 2:C:189:LEU:HD :C:323:SER:O 2:C:327:VAL:HG :C:402:ARG:HA 2:C:460:LEU:HD :D:501:G:O5 1:D:501:G:H :A:118:GLU:HG2 2:A:118:GLU:H :A:391:LEU:N 2:A:392:PRO:CD :B:561:C:O2 1:B:562:C:C :D:552:G:C4 1:D:553:G:C :C:355:MET:HA 2:C:358:ARG:HG :C:446:GLY:O 2:C:449:GLU:HG :A:139:ARG:O 2:A:141:GLY:N :A:294:THR:CG2 2:A:296:GLU:HG :C:137:ARG:O 2:C:142:GLU:CB :C:160:ASP:OD1 2:C:162:LEU:HB :C:314:ASN:O 2:C:318:ILE:HG :A:205:ARG:O 2:A:232:HIS:HA :A:250:HIS:HA 3:A:572:HOH:O :A:335:LEU:HD13 2:A:342:TRP:CE :C:107:GLU:HB2 2:C:112:LEU:CD :B:504:C:H3 3:B:82:HOH:O :D:524:A:H2 1:D:525:C:C :A:294:THR:HB 2:A:297:ARG:HG :A:407:TRP:CD1 2:A:456:LYS:N :A:6:ILE:C 2:A:8:PRO:HD :D:556:C:C2 1:D:557:G:C :A:400:ARG:HG2 2:A:400:ARG:H :A:88:LEU:CD1 2:A:92:TYR:HE :B:514:A:C5 1:B:522:G:C :C:178:LEU:HB3 2:C:189:LEU:HG :C:435:ARG:HH11 2:C:444:THR:HG :D:503:C:H2 1:D:504:C:C :D:553:G:H2 1:D:554:U:C

29 Page 29 Full wwpdb X-ray Structure Validation Report 1G59 Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 2:A:239:PRO:HA 2:A:304:VAL:CG :C:117:LYS:HB2 2:C:117:LYS:NZ :C:147:ARG:CG 2:C:147:ARG:HH :A:203:VAL:HB 2:A:230:PHE:CD :A:358:ARG:CZ 2:A:445:PRO:HA :A:75:ALA:CB 2:A:80:TYR:OH :B:534:C:H6 1:B:534:C:O :D:506:C:P 2:C:163:ARG:HG :D:516:C:O2 1:D:517:G:OP :A:152:ARG:CG 2:A:152:ARG:HH :A:265:ALA:CB 2:A:314:ASN:HD :C:132:GLU:OE1 2:C:136:GLU:HG :C:97:LEU:C 2:C:99:ARG:H :D:520:U:H2 1:D:521:A:H :A:87:PRO:O 2:A:90:GLN:HB :A:88:LEU:HD11 2:A:92:TYR:HE :C:168:TYR:CD2 2:C:214:PRO:HG :C:213:THR:N 2:C:214:PRO:CD :C:382:LYS:HG2 3:C:483:HOH:O :D:520:U:C2 1:D:521:A:H :D:517:G:C2 1:D:558:A:C :D:562:C:H6 1:D:562:C:O :A:86:LEU:N 2:A:87:PRO:CD :C:168:TYR:CE2 2:C:214:PRO:HG :C:203:VAL:HG12 2:C:205:ARG:HD :C:404:GLN:HA 2:C:404:GLN:NE :C:408:THR:OG1 2:C:411:ALA:CB :C:318:ILE:O 2:C:356:ARG:HD :A:354:LEU:HD22 2:A:449:GLU:HG :C:139:ARG:HG3 2:C:139:ARG:NH :C:331:VAL:CG2 2:C:365:PHE:CD :A:202:ASP:OD2 2:A:229:ARG:NH :B:524:A:H2 1:B:525:C:C :C:239:PRO:HA 2:C:304:VAL:HG :D:501:G:H2 1:D:502:G:H :A:13:ASP:N 2:A:13:ASP:OD :A:397:LEU:C 2:A:399:PRO:HD :C:111:GLU:O 2:C:115:ILE:CD :C:426:LYS:HE2 2:C:427:LEU:H :A:139:ARG:HE 2:A:140:ARG:NH :A:89:TYR:CG 2:A:185:PRO:HG

30 Page 30 Full wwpdb X-ray Structure Validation Report 1G59 Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 2:A:311:ARG:NH1 2:A:311:ARG:HB :B:567:G:O2 1:B:568:G:C :A:206:ALA:HB1 2:A:235:LEU:HD :A:444:THR:CG2 2:A:445:PRO:N :B:501:G:H2 1:B:502:G:C :C:316:LYS:HE3 2:C:320:GLU:OE :D:556:C:C3 1:D:557:G:H :B:509:C:H5 1:B:523:G:O :C:179:LEU:HD23 2:C:179:LEU:HA :D:517:G:C2 1:D:557:G:H :A:107:GLU:HG2 2:A:115:ILE:HD :A:275:PHE:HE2 2:A:297:ARG:HB :A:261:PHE:HZ 2:A:311:ARG:HG :B:569:G:O2 1:B:570:G:C :D:562:C:O2 1:D:563:C:C :A:142:GLU:HG3 2:A:143:PRO:HD :A:246:LYS:HA 2:A:251:THR:HG :A:372:LEU:HD23 2:A:372:LEU:HA :D:502:G:O2 1:D:503:C:H :D:509:C:H5 1:D:523:G:O :A:434:LEU:HD12 2:A:434:LEU:O :A:89:TYR:CD2 2:A:185:PRO:HG :A:202:ASP:CG 2:A:229:ARG:NH :A:30:ARG:CB 2:A:290:ILE:HD :C:262:LEU:HD11 2:C:318:ILE:HG :B:558:A:H2 1:B:560:U:OP :B:563:C:C2 1:B:564:C:H :C:69:GLU:HB3 2:C:75:ALA:HB :D:556:C:C3 1:D:557:G:C :A:75:ALA:N 3:A:566:HOH:O :C:324:LEU:HD23 2:C:324:LEU:O :C:332:LYS:HB2 2:C:333:PRO:CD :D:517:G:C5 1:D:557:G:C :D:508:U:O2 1:D:546:A:H :B:550:G:O2 1:B:551:G:C :C:132:GLU:OE2 2:C:132:GLU:HA :C:310:LEU:O 2:C:313:MET:HB :D:567:G:H2 1:D:568:G:C :B:573:A:H2 1:B:575:C:N :C:124:GLY:O 2:C:127:ARG:HB :C:51:GLY:O 2:C:53:GLU:N