Full wwpdb X-ray Structure Validation Report

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May 15, 2020 02:25 pm BST

PDB ID : 3HOU

Title : Complete RNA polymerase II elongation complex I with a T-U mismatch Authors : Sydow, J.F.; Brueckner, F.; Cheung, A.C.M.; Damsma, G.E.; Dengl, S.;

Lehmann, E.; Vassylyev, D.; Cramer, P. Deposited on : 2009-06-03

Resolution : 3.20 Å(reported)

This is a Full wwPDB X-ray Structure Validation Report for a publicly released PDB entry. We welcome your comments at [email protected]

A user guide is available at

https://www.wwpdb.org/validation/2017/XrayValidationReportHelp

with specic help available everywhere you see the Oi symbol.

The following versions of software and data (seereferencesO) were used in the production of this report:i

MolProbity : 4.02b-467

Mogul : 1.8.5 (274361), CSD as541be (2020) Xtriage (Phenix) : 1.13

EDS : 2.11

Percentile statistics : 20191225.v01 (using entries in the PDB archive December 25th 2019) Refmac : 5.8.0158

CCP4 : 7.0.044 (Gargrove) Ideal geometry (proteins) : Engh & Huber (2001) Ideal geometry (DNA, RNA) : Parkinson et al. (1996) Validation Pipeline (wwPDB-VP) : 2.11

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X-RAY DIFFRACTION

The reported resolution of this entry is 3.20 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_(#Entries) _{(#Entries, resolution range(Å))}Similar resolution

Rf ree 130704 1133 (3.20-3.20) Clashscore 141614 1253 (3.20-3.20) Ramachandran outliers 138981 1234 (3.20-3.20) Sidechain outliers 138945 1233 (3.20-3.20) RSRZ outliers 127900 1095 (3.20-3.20) RNA backbone 3102 1010 (3.50-2.90)

The table below summarises the geometric issues observed across the polymeric chains and their t 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 respectively. 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 t to the electron density. The numeric value is given above the bar.

Mol Chain Length Quality of chain

1 A 1733

1 M 1733

2 B 1224

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3 C 318 3 O 318 4 D 221 4 P 221 5 E 215 5 Q 215 6 F 155 6 R 155 7 G 171 7 S 171 8 H 146 8 T 146 9 I 122 9 U 122 10 J 70 10 V 70 11 K 120 11 W 120 12 L 70 12 X 70 13 1 26 13 4 26 14 2 13 14 5 13 15 3 17

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are hydrogens and 0 are deuteriums.

In the tables below, the ZeroOcc column contains the number of atoms modelled with zero occu-pancy, 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 protein called DNA-directed RNA polymerase II subunit RPB1.

Mol Chain Residues Atoms ZeroOcc AltConf Trace

1 A 1416 _{11143 7021 1949 2111 62}Total C N O S 0 0 0

1 M 1416 _{11143 7021 1949 2111 62}Total C N O S 0 0 0

2 B 1104 Total_{8779 5560 1537 1627 55}C N O S 0 0 0

2 N 1104 Total_{8779 5560 1537 1627 55}C N O S 0 0 0

3 C 266 Total_{2095 1317 348 417 13}C N O S 0 0 0

3 O 266 Total_{2095 1317 348 417 13}C N O S 0 0 0

4 D 178 Total_{1434 887 257 288 2}C N O S 0 0 0

4 P 178 Total_{1434 887 257 288 2}C N O S 0 0 0

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5 Q 214 Total_{1752 1111 309 321 11}C N O S 0 0 0

Molecule 6 is a protein called DNA-directed RNA polymerases I, II, and III subunit RPABC2.

6 F 87 Total₇₀₅ _{451 119 132 3}C N O S 0 0 0

6 R 87 Total₇₀₅ _{451 119 132 3}C N O S 0 0 0

7 G 171 Total_{1340 861 222 249 8}C N O S 0 0 0

7 S 171 Total_{1340 861 222 249 8}C N O S 0 0 0

8 H 134 Total_{1076 677 182 213 4}C N O S 0 0 0

8 T 134 Total_{1076 677 182 213 4}C N O S 0 0 0

9 I 119 Total₉₇₁ _{596 179 186 10}C N O S 0 0 0

9 U 119 Total₉₇₁ _{596 179 186 10}C N O S 0 0 0

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532 339 93 94 6

11 K 114 Total₉₁₉ _{590 156 171 2}C N O S 0 0 0

11 W 114 Total₉₁₉ _{590 156 171 2}C N O S 0 0 0

12 L 46 Total₃₆₃ _{224 72 63 4}C N O S 0 0 0

12 X 46 Total₃₆₃ _{224 72 63 4}C N O S 0 0 0

Molecule 13 is a DNA chain called 5'-D(*AP*GP*CP*TP*CP*A*AP*GP*TP*AP*GP*TP *TP*AP*TP*GP*CP*CP*(BRU)P*GP*GP*TP*CP*AP*TP*T)-3'.

13 1 18 Total Br₃₆₈ _{1 176 66 108 17}C N O P 0 0 0

13 4 18 Total Br₃₆₈ _{1 176 66 108 17}C N O P 0 0 0

Molecule 14 is a DNA chain called 5'-D(*A*AP*CP*TP*AP*CP*TP*TP*GP*AP*GP*CP *T)-3'.

14 2 6 Total C N O P₁₁₇ _{58 20 34 5} 0 0 0

14 5 6 Total C N O P₁₁₇ _{58 20 34 5} 0 0 0

Molecule 15 is a RNA chain called 5'-R(*UP*GP*CP*AP*UP*U*UP*CP*GP*AP*CP*CP *AP*GP*GP*CP*U)-3'.

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15 6 11 Total₂₃₀ _{104 41 75 10}C N O P 0 0 0 Molecule 16 is ZINC ION (three-letter code: ZN) (formula: Zn).

Mol Chain Residues Atoms ZeroOcc AltConf

16 J 1 Total Zn₁ ₁ 0 0 16 B 1 Total Zn₁ ₁ 0 0 16 I 2 Total Zn₂ ₂ 0 0 16 C 1 Total Zn₁ ₁ 0 0 16 V 1 Total Zn₁ ₁ 0 0 16 A 2 Total Zn₂ ₂ 0 0 16 N 1 Total Zn₁ ₁ 0 0 16 U 2 Total Zn₂ ₂ 0 0 16 X 1 Total Zn₁ ₁ 0 0 16 O 1 Total Zn₁ ₁ 0 0 16 L 1 Total Zn₁ ₁ 0 0 16 M 2 Total Zn₂ ₂ 0 0

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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 geometry and 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 t 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: DNA-directed RNA polymerase II subunit RPB1

Chain A:

MET V2

•

G3 Q4 Q5 Y6 S7 P10 L11 R12 T13 V14 Q18 S23 P24 E25 R28 A33 K34 I35 R36 F37 P38 E39 T40 M41 D42 E43 T44 Q45 T46 R47 A48 K49 I50 G51 G52 L53 N54 D55 P56 R57 L58 G59 S60 I61 D62 R63 N64 L65 K66 C67 Q68 T69

•

C70

Q71 E72 G73 M74 N75 E76 C77 P78 G79 H80 H83 A87 K88 P89 V90 F91 H92 V93 G94 F95 I96 A97 K98 I99 K100 K101 V102 C103 E104 C105 V106 C107 M108 H109 C110 L114 L115 D116 E117 L121 M122 I128 K129 D130 S131 K132 K133 R134 F135 A136 A137 I138 W139 T140 L141

C142 K143 T144 K145 M146 V147 C148 E149 T150 D151 V152 P153 S154 D157 P158 T159 Q160 L161 V162 S163 R164 G165 G166 C167 G168 N169 T170 Q171 P172 T173 I174 R175 L179 K180 L181 V182 W185 K186 LYS ASP ARG ALA THR GLY ASP ALA D195

•

E196 P197 R200 V201 L202 S203 T204 E205 E206

I207 L208 N209 I210 F211 K212 H213 I214 S215 V216 K217 D218 F219 T220 S221 L222 G223 F224 N225 E226 V227 F228 S229 R230 P231 E232 W233 M234 C238 L239 P240 V241 P242 P243 P244 P245 V246 R247 P248 S249 I250 S251 F252 N253

• E254 S255 • Q256 • R257 G258 E259 L262 K265 D268 I269 L270

L276 E277 T278 H281 N282 G283 A284 P285 H286 H287 A288 I289 E290 E291 L295 L296 Q297 F298 H299 V300 A301 T302 D305 N306 D307 I308 A309 G310 Q311 P312 Q313 A314 L315 Q316 K317 S318 G319 R320 P321 V322 K323 S324 I325 R326 A327 R328 G331 K332 E333 G334 R335 I336 R337 G338 N339 L340

M341 R344 F347 S348 A349 R350 T351 V352 I353 D356 P357 N358 V364 G365 V366 P367 I370 A371 K372 T373 L374 T375 E378 T381 P382 Y383 N384 I385 D386 R387 L388 T389 Q390 L391 V392 R393 N394 H399 P400 G401 R407 D408 S409 G410 I413 D414 L415 R416 Y417

D423 I424 Q425 L426 Q427 Y428 G429 W430 R434 H435 I436 M437 D438 N439 D440 P441 V442 L443 F444 N445 R446 Q447 P448 S449 L450 H451 K452 M453 S454 M455 H458 R459 V460 K461 V462 I463 P464 Y465 F468 R469 L470 N471 L472 T475 S476 P477 Y478 N479 A480 D481 E486 M487 N488 L489 H490

V491 P492 Q493 T497 R498 A499 E500 Q503 L504 C505 A506 V507 V512 N517 K518 P519 C520 M521 G522 I523 V524 Q525 D526 T527 L528 I531 R532 K533 L534 T535 L536 R537 D538 I541 D544 Q545 V546 L547 N548 M549 L550 D555 W556 D557 G558 V559 I560 P561 T562 P563 A564 I565

I566 K567 P568 W572 S573 G574 K575 Q576 I577 I582 P583 R590 F591 D592 E593 G594 T595 T596 L597 L598 S599 P600 K601 D602 N603 L606 I607 I608 D609 G610 Q611 I612 I613 V616 V617 E618 V622 G623 S624 S625 N626 G627 G628 L629 I630 H631 V632 V633 T634 R635 P639 Q640

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R857 N858 S859 L860 G861 Q865 F866 I867 Y868 G869 E870 D871 G872 M873 D874 A875 I878 E879 L883 D884 T885 I886 G887 G888 S889 F893 R896 Y897 R898 V899 D900 L901 L902 N903 T904 D905 H906 T907 L908 D909 P910 S911 L912 L913 E914 S915 G916 I919 L920 G921 Q926 L929

Y933 K934 Q935 L936 V937 K938 D939 R940 V946 F947 V948 D949 G950 E951 P955 V958 N959 I960 R961 R962 I963 I964 Q965 N966 A967 F971 H972 I973 T976 K977 P978 S979 D980 L981 T982 I983 K984 D985 I986 V987 L988 L993 N996 L997 L998 V999 L1000 R1001 G1002 K1003 N1004 E1005

I1006 Q1011 V1015 T1016 L1017 F1018 C1019 C1020 L1021 L1022 R1023 S1024 R1025 R1029 R1030 Q1033 E1034 Y1035 R1036 L1037 T1038 K1039 Q1040 A1041 W1044 V1045 L1046 S1047 N1048 I1049 E1050 L1054 V1058 H1059 P1060 V1064 G1065 V1066 A1069 Q1070 S1071 I1072 G1073 E1074 P1075 A1076 M1079 T1080 L1081 ASN

THR PHE HIS PHE ALA GLY VAL ALA SER K1092

•

K1093 V1094 T1095 S1096 G1097 V1098 P1099 R1100 L1101 K1102 E1103 I1104 L1105 N1106 V1107 M1111 K1112 T1113 P1114 S1115 L1116 T1117 V1118 Y1119 L1120 E1121 P1122 G1123 H1124 A1125 A1126 D1127 Q1128 E1129 Q1130 A1131 K1132 L1133 I1134 R1135 S1136 E1139 H1140 T1141 T1142 L1143 K1144 S1145

V1146 T1147 I1148 A1149 S1150 E1151 I1152 D1155 P1158 R1159 S1160 T1161 V1162 I1163 P1164 E1165 D1166 E1167 E1168 I1169 I1170 Q1171 L1172 H1173 F1174 S1175 LEU LEU ASP GLU GLU ALA GLU GLN SER PHE ASP Q1187 Q1188 S1189 P1190 W1191 L1192 L1193 R1194 L1195 E1196 L1197 D1198 R1199 A1200 A1201 M1202 N1203 D1204 K1205 D1206 L1207

T1208 M1209 G1210 Q1211 V1212 G1213 E1214 R1215 I1216 K1217 Q1218 T1219 F1220 K1221 N1222 D1223 L1224 F1225 V1226 I1227 W1228 D1231 N1232 D1233 E1234 K1235 L1236 I1237 I1238 R1239 C1240 R1241 V1242 V1243 R1244 PRO LYS SER LEU ASP ALA GLU THR GLU A1254 E1255 E1256 D1257 H1258 M1259 L1260 K1261 K1262 I1263 E1264 N1265 T1266 M1267 L1268

E1269 N1270 I1271 T1272 L1273 R1274 E1277 N1278 I1279 E1280 R1281 M1284 D1288 V1291 P1292 S1293 P1294 T1295 G1296 E1297 Y1298 V1299 V1305 L1306 E1307 T1308 D1309 G1310 V1311 N1312 L1313 S1314 E1315 V1316 M1317 I1322 D1323 P1324 T1325 R1326 T1329 N1330 S1331 F1332 I1333 D1334 E1337 V1338 L1339 G1340 I1341 E1342

R1345 L1348 Y1349 K1350 E1351 V1352 Y1353 N1354 Y1362 V1363 N1364 Y1365 R1366 L1370 L1371 V1372 D1373 T1376 T1377 Q1378 G1379 T1385 R1386 H1387 G1388 F1389 N1390 R1391 S1392 N1393 T1394 G1395 A1396 L1397 M1398 R1399 F1402 E1403 E1404 T1405 V1406 E1407 I1408 L1409 F1410 L1418 D1419 D1420 C1421 R1422 E1426

N1427 V1428 Q1432 M1433 I1436 G1437 T1438 G1439 A1440 F1441 M1444 I1445 D1446 E1447 E1448 S1449 L1450 Y1453 M1454 P1455

•

GLU GLN LYS ILE THR GLU ILE GLU ASP GLY GLN ASP GLY GLY VAL THR PRO TYR SER ASN GLU SER GLY LEU VAL ASN ALA ASP LEU ASP VAL LYS ASP GLU LEU MET

PHE SER PRO LEU VAL ASP SER GLY SER ASN ASP ALA MET ALA GLY GLY PHE THR ALA TYR GLY GLY ALA ASP TYR GLY GLU ALA THR SER PRO PHE GLY ALA TYR GLY GLU ALA PRO THR SER PRO GLY PHE GLY VAL SER SER PRO GLY PHE SER PRO THR SER PRO THR TYR SER PRO

THR SER PRO ALA TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER

TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO ALA TYR SER PRO THR SER PRO SER TYR SER PRO THR

SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO ASN TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO GLY TYR SER PRO GLY SER PRO ALA TYR SER PRO LYS GLN ASP GLU GLN LYS HIS ASN GLU ASN GLU ASN

SER ARG

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Q71

•

E72 G73 M74 N75 E76 C77 P78 G79 H80 H83 I84 D85 L86 A87 K88 P89 V90 F91 H92 V93 G94 F95 I96 A97 K98 I99 V102 C105 V106 C107 M108 H109 C110 G111 K112 L113 L114 L115 D116 E117 L121 M122 R123 I128 K129 D130 S131 K132 K133 R134 F135 A136 A137 I138

W139 T140 L141 C142 K145 C148 E149 T150 D151 V152 P153 S154 E155 • D156 D157 P158 • T159 Q160 L161 • V162 S163 R164 G165 G166 C167 G168 N169 T170 Q171 P172 T173 •

I174 R175 V182 G183 S184 W185 K186 LYS ASP ARG ALA THR GLY ASP ALA D195

•

E196 P197 E198 L199 R200 V201 L202 S203 T204

I207 L208 N209 I210 F211 I214 S215 V216 K217 D218 F219 T220 S221 L222 G223 F224 N225 E226 V227 F228 S229 R230 P231 E232 W233 M234 I235 L236 L239 P240 V241 P242 P243 P244 P245 V246 R247 P248 S249 I250 S251 F252 N253 E254 S255

•

Q256 R257

•

G258 E259 K265 D268 I269 L270 I274 S275

L276 E277 T278 H281 N282 G283 A284 P285 H286 H287 A288 I289 E290 E291 A292 E293 S294 L295 L296 Q297 F298 H299 V300 A301 T302 Y303 M304 D305 N306 D307 I308 A309 G310 Q311 P312 Q313 A314 L315 Q316 K317 S318 G319 R320 P321 V322 K323 K330 G331 K332 E333 G334 R335 I336 R337 G338 N339 L340 M341

G342 K343 R344 F347 T351 V352 I353 S354 G355 D356 P357 N358 L359 E360 Q363 V364 G365 V366 P367 K368 S369 I370 A371 K372 T373 L374 T375 E378 T381 P382 Y383 N384 I385 D386 Q390 L391 V392 R393 N394 H399 P400 G401 R407 D408 S409 G410 I413 D414 L415 R416

R420 D423 I424 Q425 L426 Q427 Y428 G429 W430 K431 V432 E433 R434 H435 I436 M437 D438 N439 D440 P441 V442 L443 F444 N445 R446 Q447 P448 H451 K452 M453 S454 M455 H458 R459 V460 K461 V462 I463 P464 Y465 F468 R469 L470 N471 L472 T475 S476 P477 Y478 N479 A480 D481 F482 D483 G484

M487 N488 L489 H490 V491 P492 Q493 T497 R498 A499 E500 Q503 L504 C505 A506 V507 V512 S516 N517 K518 P519 C520 M521 G522 I523 V524 Q525 L528 R532 K533 L534 T535 L536 R537 D538 I541 Q545 V546 L547 N548 M549 V553 P554 D555 W556 D557 G558 V559 I560 P561

T562 P563 A564 I565 I566 K567 P568 K569 P570 L571 W572 S573 G574 K575 Q576 I577 V580 A581 I582 P583 R590 F591 D592 E593 G594 T595 T596 L597 L598 S599 P600 N603 I608 D609 G610 Q611 I612 I613 V616 V617 E618 V622 G623 S624 S625 N626 L629 I630 H631 V632 V633 T634 R635

L645 I649 F655 W656 L657 L658 S663 T664 G665 I666 G667 I670 A671 D672 G673 P674 T675 I679 T680 E681 T682 I683 A684 E685 A686 K687 K688 K689 V690 L691 D692 V693 T694 A697 Q698 A699 N700 L701 L702 K705 M708 T709 L710 R711 E712 S713 F714 E715 D716 N717 V718

V719 R720 F721 L722 N723 E724 K728 A729 N736 L737 K738 D739 L740 N741 N742 V743 K744 Q745 M748 S751 K752 G753 S754 F755 I756 N757 I758 A759 Q760 M761 S762 Q767 Q768 S769 V770 E771 R774 F777 G778 F779 V780 D781 R782 T783 L784 P785 H786 F787 S788 K789 P794 E795

S796 K797 G798 F799 V800 E801 N802 S803 Y804 L805 R806 G807 L808 T809 E812 F815 H816 G820 R821 E822 G823 L824 I825 D826 T827 A828 V829 K830 T831 A832 E833 T834 G835 Y836 I837 Q838 R839 R840 L841 V842 K843 A844 L845 E846 D847 I848 M849 V850 H851 Y852 D853 N854 T855 T856 R857 N858 S859

L860 G861 Q865 F866 I867 Y868 G869 E870 D871 G872 M873 D874 A875 A876 H877 I878 E879 L883 I886 G887 G888 S889 D890 A891 A892 F893 R896 Y897 R898 V899 D900 L901 L902 N903 T904 D905 H906 T907 L908 D909 P910 S911 L912 L913 E914 S915 G916 I919 L920 G921 D922 L923 Q926

L929 K934 Q935 L936 V937 R940 K941 F942 E945 V946 F947 V948 D949 G950 E951 P955 L956 P957 V958 N959 I960 R961 R962 I963 I964 Q965 N966 A967 F971 H972 I973 T976 K977 P978 S979 D980 L981 T982 I983 K984 D985 I986 L993 N996 L997 L998 G1002 K1003 N1004 E1005 I1006

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Y1154 D1155 P1156 D1157 P1158 R1159 S1160 T1161 V1162 I1163 P1164 E1165 D1166 E1167 E1168 I1169 I1170 Q1171 L1172 H1173 F1174 S1175 LEU LEU ASP GLU GLU ALA GLU GLN SER PHE ASP Q1187 Q1188 S1189 P1190 W1191 L1192 L1193 R1194 L1195 D1198 A1201 M1202 N1203 D1204 K1205 D1206 L1207 T1208 M1209 G1210 Q1211 V1212 G1213 E1214 R1215

I1216 K1217 Q1218 T1219 F1220 K1221 N1222 D1223 L1224 I1227 W1228 D1231 N1232 D1233 L1236 I1237 I1238 R1239 C1240 R1241 V1242 V1243 R1244 PRO LYS SER LEU ASP ALA GLU THR GLU A1254 E1255 E1256 D1257 H1258 M1259 L1260 K1261 K1262 I1263 E1264 M1267 L1268 E1269 N1270 I1271 T1272 L1273 R1274 E1277 N1278 I1279 E1280

R1281 D1288 V1291 P1292 S1293 P1294 T1295 G1296 E1297 Y1298 V1299 K1300 W1304 V1305 L1306 E1307 T1308 D1309 G1310 V1311 N1312 L1313 S1314 E1315 V1316 M1317 I1322 D1323 P1324 T1325 R1326 I1327 Y1328 T1329 N1330 S1331 F1332 I1333 D1334 I1335 M1336 E1337 V1338 L1339 G1340 I1341 E1342 R1345 L1348 Y1349 K1350 E1351 V1352 Y1353

N1354 V1355 Y1362 V1363 N1364 Y1365 R1366 L1370 L1371 V1372 D1373 V1374 M1375 G1379 G1380 L1381 T1382 S1383 V1384 T1385 R1386 H1387 G1388 F1389 N1390 R1391 S1392 N1393 T1394 G1395 A1396 L1397 M1398 R1399 C1400 S1401 F1402 E1403 E1404 T1405 I1408 L1409 F1410 E1411 A1412 E1417 L1418 D1419 D1420 C1421 R1422 S1425 E1426

Q1432 M1433 I1436 G1437 T1438 G1439 A1440 F1441 D1442 V1443 M1444 I1445 E1448 S1449 L1450 Y1453 M1454 P1455

•

GLU GLN LYS ILE THR GLU ILE GLU ASP GLY GLN ASP GLY GLY VAL THR PRO TYR SER ASN GLU SER GLY LEU VAL ASN ALA ASP LEU ASP VAL LYS ASP GLU LEU MET PHE SER PRO

LEU VAL ASP SER GLY SER ASN ASP ALA MET ALA GLY GLY PHE THR ALA TYR GLY GLY ALA ASP TYR GLY GLU ALA THR SER PRO PHE GLY ALA TYR GLY GLU ALA PRO THR SER PRO GLY PHE GLY VAL SER SER PRO GLY PHE SER PRO THR SER PRO THR TYR SER PRO THR SER PRO

ALA TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO

THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO ALA TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER

TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO ASN TYR SER PRO THR SER PRO SER TYR SER PRO THR SER PRO GLY TYR SER PRO GLY SER PRO ALA TYR SER PRO LYS GLN ASP GLU GLN LYS HIS ASN GLU ASN GLU ASN SER ARG

Chain B:

MET SER ASP LEU ALA ASN SER GLU LYS TYR TYR ASP GLU ASP PRO TYR GLY PHE GLU D20 E21 S22 A23 P24 I25 T26 A27 E28 D29 S30 W31 A32 V33 I34 S35 A36 F37 F38 R39 E40 K41 G42 L43 V44 S45 Q46 Q47 L48 F51 N52 Q53 F54 V55 D56 Y57 T58 L59 Q60 D61

I62 I63 C64 E65 D66 S67 T68 L69 I70 LEU GLU GLN LEU ALA GLN HIS THR THR GLU SER ASP ASN ILE SER ARG LYS TYR GLU I90 S91 F92 G93 K94 I95 Y96 V97 T98 K99 P100 M101 V102 S105 D106 G107 V108 T109 H110 A111 L112 Y113 P114 Q115 R118 L119 R120 N121 L122 T123

Y124 S125 S126 G127 L128 F129 V130 D131 V132 K133 K134 ARG THR TYR GLU ALA ILE ASP VAL PRO GLY ARG GLU LEU LYS TYR GLU LEU ILE ALA GLU GLU SER GLU ASP ASP SER GLU SER GLY K164 V165 F166 I167

•

G168 R169 L170 P171 I172 M173 L174 R175 N178 C179 Y180 L181 T185 E186

S187 D188 L189 Y190 K191 L192 K193 E194 C195 P196 G200 G201 Y202 F203 I204 I205 N206 G207 S208 E209 K210 V211 R217 N221 I222 V223 Q224 V225 F226 K227 K228 A229 A230 P231 S232 P233 I234 S235 H236 V237 I240 R241 S242 A243 L244 E245 K246 G247 S248 R249 F250

•

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L385 L386 L387 C388 A389 L390 D391 R392 K393 D394 Q395 D396 D397 R398 D399 H400 F401 G402 R405 L408 A414 Q415 L416 F417 K418 F421 K422 K423 L424 T425 K426 D427 I428 F429 R430 Y431 M432 Q433 R434 T435 V436 E437 GLU ALA HIS ASP PHE ASN MET LYS L446 A447 I448 N449 A450 K451

T452 I453 T454 L457 K458 Y459 A460 L461 G464 N465 W466 G467 E468 Q469 K470

•

LYS A472 M473 S474 S475 R476 A477 G478 V479 S480 L483 N484 R485 Y486 T487 Y488 T491 L492 L495 R496 R497 T498 I502 GLY ARG ASP GLY LYS L508 A509 K510 P511 R512 Q513 L514 H515 N516 T517 H518

W519 G520 L521 V522 E526 T527 P528 E529 G530 Q531 A532 K537 M542 I545 S546 V547 G548 T549 D550 P551 M552 P553 I554 F557 L558 S559 E560 W561 G562 M563 L566 E567 D568 Y569 V570 P571 H572 Q573 S574 P575 D576 A577 T578 R579 V580 F581 V582 N583 G584 V585 W586 V589 H590

R591 A594 R595 L596 M597 E598 T599 L600 R601 T602 L603 R604 R605 K606 G607 D608 I609 N610 P611 E612 V613 S614 M615 I616 R617 D618 I619 R620 E621 K622 E623 L624 K625 I626 F627 T628 D629 A630 G631 R632 V633 Y634 R635 P636 L637 F638 I639 V640 E641 D642 D643 E644 H648 K649 E650 L651 K652 V653

R654 K655 G656 H657 I658 A659 M662 A663 T664 E665 D668 ILE GLU GLY GLY PHE GLU ASP VAL GLU E678 Y679 T680 S683 L684 L685 N686 E687 G688 L689 V690 E691 Y692 I693 D694 A695 E696 E697 E698 E699 S700 I701 L702 I703 A704 M705 Q706 P707 E708 D709 L710 E711 P712 A713 E714 A715

•

ASN

GLU GLU ASN ASP LEU D722 V723 D724 K727 R728 I729 R730 V731 S732 H733 H734

•

A735 T736 T737 F738 C741 E742 I743 H744 P745 S746 M747 I748 L749 G750 V751 A752 I756 P757 F758 P759 D760 Q763 S764 P765 R766 Y769 Q770 S771 A772 M773 G774 K775 Q776 A777 M778 G779 V780 F781

Y785 N786 V787 R788 M789 D790 T791 M792 A793 N794 I795 L796 Y797 Y798 P799 Q800 K801 P802 L803 G804 T805 T806 R807 A808 M809 E810 Y811 L812 K813 F814 R815 E816 L817 P818 A819 G820 Q821 N822 A823 I824 Y830 S831 G832 Y833 N834 Q835 E836 D837 S838 M839 I840 M841 N842 Q843 S844 S845 I846 D847 R848

G849 L850 S853 L854 F855 F856 R857 S858 Y859 M860 D861 Q862 E863 K864 K865 Y866 G867 M868 S869 I870 T871 E872 T873 F874 E875 K876 P877 Q878 R879 T880 ASN THR LEU R884 M885 K886 H887 G888 T889 Y890 D891 K892 L893 D894 D895 D896 G897 L898 I899 A900 P901 G902 V903 R904 V905 S906 G907 E908 D909

V910 I911 K914 T915 T916 P917 I918

•

S919 PRO ASP GLU GLU GLU LEU GLY GLN ARG THR ALA TYR HIS S933 K934 R935 D936 A937 S938 T939 P940 L941 R942 S943 T944 E945 N946 V949 D950 Q951 V952 L953 V954 T955 T956 N957 Q958 D959 G960 L961 K962 F963 V964 K965 V966 R967 V968 R969 T970 T971

P974 Q975 I976 F980 R983 H984 G985 Q986 K987 G988 T989 I990 G991 I992 T993 Y994 R995 R996 E997 D998 M999 P1000 F1001 E1004 G1005 I1006 V1007 P1008 I1011 P1014 H1015 A1016 I1017 P1018 S1019 R1020 H1025 L1026 I1027 E1028 C1029 S1032 L1037 E1041 G1042 D1043 A1044 S1045 P1046 F1047

T1048 D1049 I1050 T1051 S1056 R1060 G1063 Y1064 Q1065 S1066 R1067 G1068 F1069 M1072 Y1073 N1074 K1079 K1080 L1081 Q1084 I1085 F1086 F1087 Y1091 Y1092 Q1093 R1094 L1095 R1096 H1097 M1098 V1099 D1100 D1101 K1102 I1103 R1106 A1107 R1108 G1109 P1110 V1113 L1114 T1115 R1116 Q1117 P1118 V1119 R1124

L1128 R1129 F1130 G1131 E1132 R1135 D1136 C1137 M1138 H1141 A1144 S1145 F1146 L1147 L1151 S1155 D1156 A1157 F1158 R1159 V1160 H1161 I1162 C1166 G1167 L1168 M1169 T1170 V1171 K1174 L1175 N1176 H1177 N1178 Q1179 F1180 E1181 C1182 K1183 G1184 C1185 D1186 N1187 K1188 I1189 D1190 I1191 Y1192 Q1193 I1194 P1197 Y1198

A1199 A1200 K1201 L1202 L1203 F1204 Q1205 E1206 L1207 M1208 N1211 I1212 T1213 P1214 R1215 L1216 R1220 S1221 R1222 D1223 F1224

(14)

I63 C64 E65 D66 S67 T68 L69 I70 LEU GLU GLN LEU ALA GLN HIS THR THR GLU SER ASP ASN ILE SER ARG LYS TYR GLU I90 S91 F92 G93 K94 I95 Y96 V97 T98 K99 P100 M101 V102 V108 T109 H110 A111 L112 Y113 P114 Q115 R118 L119 R120 N121 L122 T123 Y124 S125 S126 G127

L128 F129 V130 D131 K134 ARG THR TYR GLU ALA ILE ASP VAL PRO GLY ARG GLU LEU LYS TYR GLU LEU ILE ALA GLU GLU SER GLU ASP ASP SER GLU SER GLY K164 V165 F166 I167

•

G168 R169 L170 P171 I172 M173 L174 R175 N178 C179 Y180 L181 T185 E186 S187 D188 L189 Y190 K191

L192 K193 E194 C195 P196 Y202 F203 I204 I205 N206 G207 S208 E209 K210 V211 L212 E216 R217 S218 A219 G220 N221 I222 V223 Q224 V225 F226 K227 K228 A229 A230 P231 S232 P233 I234 S235 H236 V237 A238 E239 I240 R241 S242 A243 L244 E245 K246

• G247 • S248 R249 F250 • I251 S252 T253 L254 Q255 V256 K257

L258 Y259 G260 R261 E262 G263 S264 I269 T272 L273 P274 Y275 I276 K277 Q278 D279 I280 P281 I282 V283 I284 I285 F286 R287 A288 L289 G290 I291 I292 P293 D294 G295 E296 I297 L298 E299 H300 Y303 D304 V305 N306 D307 W308 Q309 M310 L311 E312 M313 L314 K315 P316 E319 D320 V323 I324

Q325 D326 R327 L331 D332 F333 I334 G335 R336 ARG GLY THR ALA LEU GLY ILE LYS K345 E346 K347 R348 I349 Q350 Y351 A352 K353 D354 I355 L356 Q357 K358 E359 F360 L361 P362 H363 I364 T365 Q366 L367 E368 G369 F370 E371 S372 R373 K374 A375 F376 F377 L378 G379 Y380 M381 I382 N383 R384 L385 L386

L387 C388 A389 L390 D391 R392 K393 D394 Q395 D396 D397 R398 D399 H400 F401 G402 R405 L406 D407 L408 L416 F417 K418 T419 L420 F421 K422 K423 L424 T425 K426 D427 I428 F429 R430 Y431 M432 Q433 R434 T435 V436 E437 GLU ALA HIS ASP PHE ASN MET LYS L446 A447 I448 N449 A450 K451 T452 I453

T454 L457 K458 Y459 A460 L461 G464 N465 W466 G467 E468 Q469 K470 LYS A472 M473 S474 S475 R476 A477 G478 V479 S480 L483 N484 R485 Y486 T487 Y488 S489 S490 T491 L492 L495 R496 R497 T498 I502 GLY ARG ASP GLY LYS L508 A509 K510 P511 R512 Q513 L514 H515 N516 T517 H518 W519

G520 L521 V522 C523 P524 A525 E526 T527 P528 E529 G530 Q531 A532 L539 M542 I545 S546 V547 G548 T549 D550 P551 M552 P553 I554 I555 T556 F557 L558 S559 E560 W561 G562 M563 L566 Y569 V570 P571 H572 Q573 S574 P575 D576 A577 T578 R579 V580 F581 V582 N583 G584 V585 W586 V589

H590 R591 N592 P593 A594 R595 L596 M597 E598 T599 L600 R601 T602 L603 R604 R605 K606 G607 D608 I609 N610 P611 E612 V613 S614 M615 I616 R617 D618 I619 R620 E621 K622 E623 L624 K625 I626 F627 T628 D629 A630 G631 R632 V633 Y634 R635 P636 L637 F638 I639 V640 E641 D642 D643 E644 S645 L646 G647 H648 K649

E650 L651 K652 V653 R654 K655 G656 H657 I658 A659 K660 L661 M662 A663 T664 E665 D668 ILE GLU GLY GLY PHE GLU ASP VAL GLU E678 Y679 T680 W681 S682 S683 L684 L685 N686 E687 G688 L689 V690 E691 Y692 I693 D694 A695 E696 E697 E698 E699 S700 I701 L702 M705 Q706 P707 E708 D709

• L710 E711 P712 A713 • E714 A715 •

ASN GLU GLU ASN ASP LEU D722 V723 D724 K727 R728 V731 S732 H733

•

H734

•

A735 T736 T737 F738 C741 E742 I743 H744 P745 S746 M747 I748 L749 G750 V751 A752 I756 P757 F758 P759 D760 H761 N762 Q763 S764 P765 R766 N767 T768 Y769 Q770 S771 A772 M773 G774 K775 Q776

A777 M778 G779 V780 F781 L782 T783 N784 Y785 N786 V787 R788 M789 D790 T791 M792 A793 N794 I795 L796 Y797 Y798 P799 Q800 K801 P802 L803 G804 T805 T806 R807 A808 M809 E810 Y811 L812 R815 E816 L817 P818 Q821 N822 A823 I824 V825 A826 Y830 S831 G832 Y833 N834 Q835 E836 D837 S838 M839 I840

M841 N842 Q843 S844 S845 I846 D847 R848 G849 L850 F851 R852 S853 L854 F855 F856 R857 S858 Y859 M860 D861 Q862 E863 K864 K865 Y866 G867

•

M868

•

S869

•

I870 T871 E872 T873 F874 E875 K876 P877 Q878 R879 T880 ASN THR LEU R884 M885 K886 H887 G888 T889 Y890 D891 K892 L893 D894 D895 D896 G897 L898 I899 A900

P901 G902 V905 S906 G907 E908 D909 V910 I911 K914 T915 T916 P917 I918

•

(15)

K1033 V1034 L1037 S1038 G1039 N1040 E1041 G1042 D1043 A1044 S1045 P1046 F1047 T1048 D1049 I1050 T1051 S1056 R1060 G1063 Y1064 Q1065 S1066 R1067 G1068 F1069 E1070 V1071 M1072 Y1073 K1079 K1080 Q1084 I1085 F1086 F1087 Y1091 R1094 L1095 R1096 H1097 M1098 V1099 D1100 D1101 K1102 I1103 H1104 A1105 R1106 A1107 R1108

G1109 P1110 V1113 L1114 T1115 R1116 Q1117 P1118 V1119 E1120 G1121 R1122 S1123 R1124 R1129 F1130 G1131 E1132 R1135 D1136 C1137 H1141 A1144 S1145 F1146 L1147 R1150 L1151 S1155 D1156 A1157 F1158 R1159 V1160 H1161 I1165 C1166 G1167 L1168 M1169 T1170 V1171 I1172 A1173 K1174 L1175 N1176 H1177 N1178 Q1179 F1180 E1181

C1182 K1183 G1184 C1185 D1186 N1187 K1188 I1189 D1190 I1191 Y1192 Q1193 P1197 Y1198 A1199 A1200 K1201 L1202 L1203 F1204 Q1205 E1206 L1207 M1208 N1211 I1212 T1213 P1214 R1215 L1216 Y1217 T1218 D1219 R1220 S1221 R1222 D1223 F1224

Chain C:

MET SER E3 E4 G5 P6 Q7 V8 K9 I10 R11 E12 D16 N17 V18 D19 F20 I21 L22 S23 N24 V25 D26 L27 A28 N31 S32 L33 R34 R35 V36 M37 I38 A39 T43 L44 A45 I46 D47 S48 V49 E50 V51 T56 V57 E61 F62 I63 A64 H65 R66 L67 G68 L69 I70

P71 L72 Q73 S74 M75 D76 I77 E78 C88 E89 D90 H91 C92 D93 V97 V98 L99 T100 L101 Q102 A103 F104 G105 S109 T110 T111 Y114 S115 K116 D117 L118 S122 N123 L124 M125 G126 R127 N128 I129 G130 H131 P132 I133 I134 E138 G139 N140 G141 V142 L143 I144 C145 K146 L147

R148 K149 G150 Q151 L155 A159 A164 K165 E166 H167 P172 A173 A174 A175 I176 E177 Y180 D181 P182 W183 N184 K185 L186 K187 H188 T189 D190 Y193 E194 Q195 D196 S197 A198 K199 E200 W201 P202 Q203 S204 K205 N206 C207 E208 Y209 E210 D211 P212 P213 N214 E215 G216 D217 P218 F219

D220 Y221 K222 A223 Q224 A225 D226 T227 F228 Y229 M230 N231 V232 E233 S234 V235 G236 S237 I238 P239 V240 D241 Q242 V243 V244 V245 R246 G247 I248 L251 Q252 K253 K254 V255 A256 S257 I258 L259 L260 A261 L262 T263 Q264 M265 D266 Q267 D268 LYS VAL ASN PHE ALA SER GLY ASP ASN ASN THR ALA

SER ASN MET LEU GLY SER ASN GLU ASP VAL MET MET THR GLY ALA GLU GLN ASP PRO TYR SER ASN ALA SER GLN MET GLY ASN THR GLY SER GLY GLY TYR ASP ASN ALA TRP

Chain O:

MET SER E3 E4 V8 K9 I10 R11 E12 A13 D16 N17 V18 D19 F20 I21 L22 S23 N24 V25 D26 L27 A28 N31 S32 L33 R34 R35 V36 M37 I38 A39 T43 L44 A45 I46 D47 E50 V51 E52 T53 N54 T55 T56 V57 L58 E61 F62 H65 R66 L67 G68 L69

I70 P71 L72 Q73 S74 M75 D76 I77 E78 Q79 L80 E81 C88 E89 D90 H91 C92 D93 K94 C95 S96 V97 V98 L99 T100 L101 Q102 A103 F104 G105 S109 T110 T111 N112 V113 Y114 S115 K116 D117 L118 S122 N123 L124 M125 G126 R127 N128 I129 P132 I133 I134 E138 G139 N140 G141

V142 L143 I144 C145 K146 L147 R148 K149 G150 Q151 L155 T156 C157 V158 A159 K160 K161 G162 I163 A164 K165 E166 H167 W170 G171 P172 A173 A174 A175 I176 E177 F178 E179 Y180 D181 P182 W183 N184 K185 L186 K187 H188 T189 D190 Y193 S197 W201 P202 Q203 S204 K205 N206 C207 E208 Y209

(16)

Chain D:

MET ASN V3 S4 T5 S6 T7 F8 Q9 T10 R11 R12 R13 R14 L15 K16 K17 V18

•

E19 E20 E21 E22 N23 A24 A25 Q28 L29 E32 F33 Q34 L35 K36 Q37 I38 N39 H40 Q41 G42 L47 I48 A49 L50 N51 L52 S53 E54 A55 R56 L57 V58 I59 K60 E61 A62 L63 V64 E65

R66 R67 R68 A69 F70 K71 Q74 K75 K76 HIS LYS LYS LYS HIS LEU LYS HIS GLU ASN ALA ASN ASP GLU THR THR ALA VAL GLU ASP GLU ASP ASP ASP LEU ASP GLU ASP ASP VAL ASN ALA ASP ASP ASP ASP PHE MET HIS SER GLU T118 R119 E120 K121 E122 L123 E124 S125

L129 L130 E131 Q132 T133 T134 G135 G136 N137 N138 K139 D140 L141 K142 N143 T144 M145 Q146 Y147 L148 T149 N150 F151 S152 R153 F154 R155 D156 Q157 E158 T159 V160 G161 A162 V163 I164 Q165 L166 L167 K168 S169 T170 H173 P174 F175 A178 S182 T187 E190 A191 K192 T193 L194 I195 P196

S197 L198 N199 N200 K201 I202 S203 D204 D205 E206 L207 E208 R209 I210 L211 K212 E213 L214 S215 N216 L217 E218 T219 L220 Y221

Chain P:

MET ASN V3 S4 T5 S6 T7 F8 Q9 T10 R11 R12

•

R13 R14 L15 K16 K17 V18

•

E19 E20 E21 E22 N23 A24 A25 T26 L27 Q28 L29 E32 L35 K36 Q37 I38

•

N39 H40 Q41 E44 L47 I48 A49 L50 N51 L52 S53 E54 A55 R56 L57 V58 I59 K60 L63 V64 E65

R66 R67 R68 A69 F70 K71 Q74 K75 K76 HIS LYS LYS LYS HIS LEU LYS HIS GLU ASN ALA ASN ASP GLU THR THR ALA VAL GLU ASP GLU ASP ASP ASP LEU ASP GLU ASP ASP VAL ASN ALA ASP ASP ASP ASP PHE MET HIS SER GLU T118

• R119 • E120 K121 E122 L123 • E124 S125 I126 • D127 V128 L129 L130 E131 Q132 T133 T134 • G135 G136 • N137 N138 K139 D140 L141 • K142 N143 T144 • M145 Q146 Y147 L148 T149 N150 F151 S152 R153 F154 •

R155 D156 Q157 E158 T159 V160 G161 A162 V163 I164 Q165 L166 L167 K168 S169 T170 G171 L172 H173 P174 F175 E176 V177 A178 Q179 L180 G181 S182 L183 A184 C185

• D186 T187 A188 • D189 •

E190 A191 K192 T193 L194 I195 P196 S197 L198 N199 N200

• K201 I202 S203 • D204 D205 E206 • L207 • E208 R209 I210 • L211 K212 E213 • L214 S215 N216 L217 • E218 T219 L220 Y221

• Molecule 5: DNA-directed RNA polymerases I, II, and III subunit RPABC1

Chain E:

MET D2 Q3 E4 R7 N8 I9 S10 R11 L12 W13 R14 A15 F16 R17 T18 V19 K20 E21 M22 V23 K24 D25 R26 G27 Y28 F29 I30 T31 Q32 V35 E36 L37 P38 L39 E40 D41 F42 K43 A44 K45 Y46 C47 D48 S49 M50 G51 R52 P53 Q54 R55 K56 M57 M58 Q61 A62 N63

P64 T65 E66 E67 S68 I69 S70 K71 F72 P73 D74 L78 W79 V80 E81 F82 C83 D84 E85 P86 S87 V88 G89 V90 K91 T92 M93 K94 T95 F96 V97 I98 H99 I100 Q101 E102 K103 N104 F105 Q106 T107 G108 I109 F110 V111 Y112 Q113 N114 N115 I116 T117 P118 S119 A120 M121 K122 L123 V124 P125

(17)

• Molecule 5: DNA-directed RNA polymerases I, II, and III subunit RPABC1 Chain Q:

MET D2 Q3 E4 R7 N8 I9 S10 R11 L12 W13 R14 A15 F16 R17 T18 V19 K20 E21 M22 V23 K24 D25 R26 G27 Y28 F29 I30 T31 Q32 E33 E34 V35 E36 L37 P38 L39 E40 D41 F42 K43 A44 K45 Y46 C47 D48 S49 M50

•

G51 R52 P53 Q54 R55 K56 M57 M58 S59 F60 Q61

A62 N63 P64 T65 I69 F72 P73 D74 M75 G76 S77 L78 W79 V80 E81 F82 C83 D84 E85 P86 S87 V88 G89 V90 K91 T92 M93 K94 T95 F96 V97 I98 H99 I100 Q101 E102 K103 N104 F105 Q106 T107 G108 I109 F110 V111 Y112 Q113 N114 N115 I116 T117 P118 S119 A120 M121 K122 L123 V124

P125 S126 I127 P128 P129 A130 T131 I132 E133 T134 F135 N136 E137 A138 A139 L140 V141 V142 N143 I144 T145 H146 H147 E148 L149 V150 H153 I154 R155 L156 S157 S158 D159 E160 K161 R162 E163 R167 Y168 R169 L170 K171 P176 R177 I178 Q179 R180 A181 D182 P183 V184 A185 L186 Y187 L190 K191

R192 G193 E194 V195 V196 K197 I198 I199 R200 K201 S202 E203 T204 S205 G206 R207 Y208 R212 I213 C214 M215

Chain F:

MET SER ASP TYR GLU GLU ALA PHE ASN ASP GLY ASN GLU ASN PHE GLU ASP PHE ASP VAL GLU HIS PHE SER ASP GLU GLU THR TYR GLU GLU LYS PRO GLN PHE LYS ASP GLY GLU THR THR ASP ALA ASN GLY LYS THR ILE VAL THR GLY GLY ASN GLY PRO GLU ASP PHE GLN GLN

HIS GLU GLN ILE ARG ARG LYS THR L69 K70 E71 K72 A73 I74 P75 K76 D77 Q78 R79 A80 T81 T82 P83 Y84 E89 R90 A91 R92 I93 R97 A98 L99 Q100 I101 S102 M103 N104 A105 P106 V107 F108 V109 D110 L111 E112 G113 D116 P117 L118 R119 I120 A121 M122 K123 E124 E127

K128 K129 I130 I134 R135 R136 P139 D140 G141 S142 F143 E144 S147 V148 E149 E150 L151 I152 V153 D154 L155

Chain R:

MET SER ASP TYR GLU GLU ALA PHE ASN ASP GLY ASN GLU ASN PHE GLU ASP PHE ASP VAL GLU HIS PHE SER ASP GLU GLU THR TYR GLU GLU LYS PRO GLN PHE LYS ASP GLY GLU THR THR ASP ALA ASN GLY LYS THR ILE VAL THR GLY GLY ASN GLY PRO GLU ASP PHE GLN GLN

HIS GLU GLN ILE ARG ARG LYS THR L69 K70 E71 K72 A73 I74 P75 K76 D77 Q78 R79 T82 P83 Y84 E89 R90 A91 R92 I93 T96 R97 A98 L99 Q100 I101 S102 M103 N104 F108 V109 D110 L111 E112 G113 D116 P117 L118 R119 I120 A121 M122 K123 E124 E127 K128 K129

I130 I134 R135 R136 Y137 L138 P139 D140 F143 E144 S147 V148 E149 E150 L151 I152 V153 D154 L155

(18)

K73 Y74 V78 F79 K80 P81 F82 K83 G84 E85 V86 V87 D88 G89 T90 V91 V92 H97 Q102 V103 M106 K107 T111 K112 H113 L114 M115 P116 Q117 D118 L119 T120 F121 N122 S125 N126 P127 P128 S129 Y130 Q131 S132 D135 V136 I137 T138 I139 K140 S141 R142 I143 R144

E148 I151 S152 Q153 V154 S155 S156 I157 I160 G161 S162 I163 K164 I171

Chain S:

M1 F2 F3 I4 K5 D6 L7 S8 L9 N10 I11 T12 L13 H14 P15 S16 F17 F18 G19 P20 R21 M22 K23 Q24 Y25 L26 K27 T28 K29 L30 L31 V34 E35 C38 K41 F42 G43 Y44 I45 L46 C47 V48 L49 D50 Y51 D52 N53 I54 D55 I56 Q57 R58 G59 R60 I61 L62 P63

T64 D65 G66 F70 K73 Y74 R75 A76 V77 V78 F79 K80 P81 F82 K83 G84 • E85 V86 V87 D88 G89 T90 V91 • V92 S93 C94 S95 Q96 H97 G98 F99 • E100 V101 • Q102 V103 • M106 K107 V108 F109 V110 T111 K112 H113 • L114 • M115 P116 • Q117 • D118 • L119 T120 F121 N122 A123 G124 S125 N126 P127 P128 S129 Y130 • Q131 S132 • S133 • E134 • D135 V136 I137 •

T138 I139 K140 S141 R142 I143 R144 V145 K146 I147 E148 G149 C150 Q153 V154 I157 H158 A159 I160 G161 S162

•

I163 K164 E165 D166

•

Y167 L168 I171

Chain H:

MET S2 N3 T4 L5 F6 D7 D8 I9 F10 Q11 V12 S13 E14 V15 D16 P17 G18 R19 Y20 C24 R25 I26 E27 A28 A29 S30 T31 T32 Q33 D34 Q35 C36 K37 L38 T39 L40 D41 I42 N43 V44 E45 L46 F47 P48 V49 A50 A51 Q52 D53 S54 L55 T56 V57 T58 I59 A60 S61 S62

L63 N64 LEU GLU ASP THR PRO ALA ASN ASP SER SER ALA T76

•

R77 S78 W79 R80 P81 P82 Q83 A84 G85 D86 R87 S88 L89 A90 D91 D92 Y93 D94 Y95 V96 M97 Y98 G99 T100 A101 Y102 K103 F104 E105 E106 V107 S108

•

K109 D110 L111 I112 A113 V114 Y115 Y116 S117 F118 G119 G120 L121 L122

M123 R124 L125 E126 G127 N128 Y129 R130 N131 L132 N133 N134 L135 K136 Q137 E138 N139

•

A140 Y141 L142 L143 I144 R145 R146

Chain T:

MET S2

•

N3 T4 L5 F6 D7 D8 I9 F10 Q11 V12 S13 E14 V15 D16 P17 G18 R19 Y20 C24 R25 I26 E27 A28 A29 S30 T31 T32 Q33 C36 K37 L38 T39 L40 D41 I42 N43 V44 E45 L46 F47 P48 V49 A50 A51 Q52 D53 T56 V57 T58 I59 A60 S61 S62 L63 N64

LEU GLU ASP THR PRO ALA ASN ASP SER SER ALA T76

•

(19)

MET T2 T3 F4 R5 F6 C7 R8 D9 C10 N11 N12 M13 L14 Y15 P16 R17 E18 D19 R24 L25 L26 F27 E28 C29 C32 S33 Y34 V35 E36 E37 Y44 R45 H46 E47 L48 I49 T50 N51 I52 G53 E54 T55 A56 G57 V58 V59 Q60

•

D61 I62 G63 S64 D65 P66 T67 L68

R73 E74 C75 P76 K77 C78 H79 S80 R81 E82 N83 V84 F85 F86 Q87 S88 Q89 Q90 R91 R92 K93 D94 T95 S96 M97 V98 L99 F100 F101 L104 S105 C106 S107 H108 I109 F110 T111 S112 D113 Q114 T119

•

Q120 PHE SER

Chain U:

MET T2 T3 F4 R5 F6 C7 R8 D9 C10 N11 N12 M13 L14 Y15 P16 R17 E18 D19 N22 N23 R24 L25 L26 F27 E28 C29 R30 T31 C32 S33 Y34 V35 E36 E37 S40 P41 Y44 R45 H46 E47 L48 I49 T50 N51 I52 G53 E54 T55 A56 G57 V58 V59 Q60 D61 I62 G63

S64 D65 P66 T67 L68 P69 R70 R73 E74 C75 P76 K77 C78 H79 S80 R81 E82 N83 V84 F85 F86 Q87 S88 Q89 Q90 K93 D94 T95 S96 M97 V98 L99 F100 F101 V102 C103 L104 S105 C106 S107 H108 I109 F110 T111 S112 D113 Q114 K115 N116 K117

• R118 T119 • Q120 • PHE SER

Chain J:

M1 I2 V3 P4 V5 R6 C7 F8 S9 C10 G11 K12 V13 V14 G15 D16 K17 W18 Y21 L22 N23 L24 L25 Q26 E27 D28 E29 L30 D31 E32 L36 S37 R38 L39 K42 R43 Y44 C45 C46 R47 R48 M49 I50 L51 T52 H53 V54 D55 L56 I57 F60 L61 R62 Y63 N64 P65

LEU GLU LYS ARG ASP

Chain V:

M1 I2 V3 P4 V5 R6 C7 F8 S9 C10 G11 K12 V13 V14 G15 D16 K17 W18 Y21 L22 N23 L24 L25 Q26 E27 D28 E29 L30 T34 A35 L36 S37 R38 L39 K42 R43 Y44 C45 C46 R47 R48 M49 I50 L51 T52 H53 V54 D55 L56 I57 E58 K59 F60 L61 R62 Y63 N64

P65 LEU GLU LYS ARG ASP

Chain K:

(20)

M1 N2 R6 F7 E8 L9 F10 L11 L12 G13 E14 S17 K18 L19 K20 I21 D22 P23 D24 T25 V31 V32 I33 K37 E38 D39 H40 T41 L42 L45 I46 R47 A48 E49 L50 L51 N52 D53 R54 K55 V56 L57 F58 A59 A60 Y61 K62 V63 E64 H65 P66 F67 R70

L73 R74 I75 Q76 Y81 D82 P83 K84 K88 C91 N92 S93 I94 I95 N96 K97 L101 K102 T103 N104 F105 E106 T107 E108 W109 N110 L111 Q112 T113 L114 ALA ALA ASP ASP ALA PHE

Chain L:

MET SER ARG GLU GLY PHE GLN ILE PRO THR ASN LEU ASP ALA ALA ALA ALA GLY THR SER GLN ALA ARG THR A25

•

T26

•

L27

•

K28 Y29 I30 C31 A32 E33 C34 S35 S36 K37 L38 S39 L40 T43

•

D44 A45 V46 R47 C48 K49 D50 C51 G52 H53 R54 I55 L56 L57 K58 A59 R60 T61

K62 R63 L64 V65 Q66 F67 E68 A69 R70

Chain X:

MET SER ARG GLU GLY PHE GLN ILE PRO THR ASN LEU ASP ALA ALA ALA ALA GLY THR SER GLN ALA ARG THR A25

•

T26 L27

•

K28 Y29 I30 C31 A32 E33 C34 S35 S36 K37 L38 S39 L40 T43 D44 A45 V46 R47 C48 K49 D50 C51 G52 H53 R54 I55 L56 L57 K58 A59 R60 T61

K62 R63 L64 V65 Q66 F67 E68 A69 R70 • Molecule 13: 5'-D(*AP*GP*CP*TP*CP*A*AP*GP*TP*AP*GP*TP*TP*AP*TP*GP*CP*C P*(BRU)P*GP*GP*TP*CP*AP*TP*T)-3' Chain 1: DA DG DC DT DC DA A11 G12 •

T13 A14 G15 T16 T17 A18 T19 G20 C21 C22 U23 G24 G25 T26 C27 A28 DT DT

• Molecule 13: 5'-D(*AP*GP*CP*TP*CP*A*AP*GP*TP*AP*GP*TP*TP*AP*TP*GP*CP*C

P*(BRU)P*GP*GP*TP*CP*AP*TP*T)-3' Chain 4:

DA DG DC DT DC DA A11 G12 T13 A14 G15 T16 T17 A18 T19 G20 C21 C22 U23 G24 G25 T26 C27 A28 DT DT

• Molecule 14: 5'-D(*A*AP*CP*TP*AP*CP*TP*TP*GP*AP*GP*CP*T)-3'

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Chain 5: DA A1 C2 T3 A4 C5 T6 DT DG DA DG DC DT • Molecule 15: 5'-R(*UP*GP*CP*AP*UP*U*UP*CP*GP*AP*CP*CP*AP*GP*GP*CP*U)-3 ' Chain 3: U G C A U U U0 • C1 G2 A3 C4 C5 A6 U10 • Molecule 15: 5'-R(*UP*GP*CP*AP*UP*U*UP*CP*GP*AP*CP*CP*AP*GP*GP*CP*U)-3 ' Chain 6: U G C A U U U0 • C1 G2 A3 C4 C5 A6 U10

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Property Value Source

Space group C 1 2 1 Depositor

Cell constants

a, b, c,α, β, γ

394.26Å 221.61Å 283.45Å

90.00◦ _90.90◦ _90.00◦ Depositor

Resolution (Å) 40.00 3.20_{38.25 3.02} Depositor_EDS

% Data completeness

(in resolution range) 95.6 (40.00-3.20)85.7 (38.25-3.02) DepositorEDS

Rmerge (Not available) Depositor

Rsym 0.07 Depositor

< I/σ(I)>1 1.97 (at 3.01Å) Xtriage

Renement program CNS 1.2 Depositor

R, Rf ree 0.233 , 0.252_{0.235 , 0.241} Depositor_DCC

Rf ree test set 20910 reections (4.95%) wwPDB-VP

Wilson B-factor (Å2) 62.6 Xtriage

Anisotropy 0.223 Xtriage

Bulk solvent ksol(e/Å3), Bsol(Å2) 0.32 , 40.6 EDS

L-test for twinning2 _<_|L|_> _{= 0.46,}_{< L}2 _>= 0.29 Xtriage

Estimated twinning fraction

0.017 for -1/2*h-3/2*k,-1/2*h+1/2*k,-l 0.018 for -1/2*h+3/2*k,1/2*h+1/2*k,-l 0.017 for 1/2*h-3/2*k,-1/2*h-1/2*k,-l 0.017 for 1/2*h+3/2*k,1/2*h-1/2*k,-l 0.257 for -h,-k,l Xtriage Fo,Fc correlation 0.89 EDS

Total number of atoms 63664 wwPDB-VP

Average B, all atoms (Å2₎ _62.0 _wwPDB-VP

Xtriage's analysis on translational NCS is as follows: The largest o-origin peak in the Patterson function is 2.35% of the height of the origin peak. No signicant pseudotranslation is detected.

1_{Intensities estimated from amplitudes.}

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5.1 Standard geometry

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Bond lengths and bond angles in the following residue types are not validated in this section: ZN, BRU

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 _RMSZBond lengths_#_|Z| Bond angles

>5 RMSZ #|Z|>5 1 A 0.50 0/11342 0.77 8/15337 (0.1%) 1 M 0.50 0/11342 0.78 8/15337 (0.1%) 2 B 0.48 0/8948 0.74 1/12062 (0.0%) 2 N 0.48 1/8948 (0.0%) 0.74 1/12062 (0.0%) 3 C 0.49 0/2133 0.73 1/2891 (0.0%) 3 O 0.48 0/2133 0.74 1/2891 (0.0%) 4 D 0.44 0/1444 0.72 1/1935 (0.1%) 4 P 0.53 0/1444 0.85 5/1935 (0.3%) 5 E 0.46 0/1788 0.69 1/2406 (0.0%) 5 Q 0.46 0/1788 0.70 1/2406 (0.0%) 6 F 0.57 0/717 0.82 1/967 (0.1%) 6 R 0.56 0/717 0.82 1/967 (0.1%) 7 G 0.46 0/1368 0.75 1/1844 (0.1%) 7 S 0.57 0/1368 0.86 1/1844 (0.1%) 8 H 0.43 0/1094 0.71 0/1481 8 T 0.42 0/1094 0.72 0/1481 9 I 0.42 0/989 0.71 0/1331 9 U 0.45 0/989 0.71 0/1331 10 J 0.51 0/541 0.83 0/727 10 V 0.48 0/541 0.80 0/727 11 K 0.46 0/937 0.67 0/1265 11 W 0.48 0/937 0.68 0/1265 12 L 0.58 0/365 0.84 0/485 12 X 0.57 0/365 0.84 0/485 13 1 0.60 0/389 0.96 0/597 13 4 0.60 0/389 0.94 0/597 14 2 0.61 0/130 0.78 0/198 14 5 0.60 0/130 0.78 0/198 15 3 0.56 0/256 0.74 0/397 15 6 0.54 0/256 0.74 0/397 All All 0.49 1/64882 (0.0%) 0.76 32/87846 (0.0%)

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sidechain that are expected to be planar.

Mol Chain #Chirality outliers #Planarity outliers

2 B 0 1

2 N 0 2

13 1 0 4

13 4 0 4

All All 0 11

All (1) bond length outliers are listed below:

Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å)

2 N 1137 CYS CB-SG -5.78 1.72 1.81

All (32) bond angle outliers are listed below:

Mol Chain Res Type Atoms Z Observed(o_{) Ideal(}o₎

4 P 180 LEU CA-CB-CG -7.93 97.05 115.30 4 P 166 LEU CA-CB-CG 6.53 130.32 115.30 1 A 56 PRO N-CA-C -6.37 95.55 112.10 1 M 56 PRO N-CA-C -6.35 95.59 112.10 3 C 39 ALA N-CA-C 5.97 127.11 111.00 4 P 50 LEU CA-CB-CG 5.89 128.85 115.30 4 P 172 LEU CA-CB-CG 5.86 128.77 115.30 7 S 65 ASP N-CA-C -5.75 95.48 111.00 7 G 65 ASP N-CA-C -5.69 95.64 111.00 1 A 3 GLY N-CA-C -5.68 98.89 113.10 1 M 3 GLY N-CA-C -5.67 98.93 113.10 3 O 39 ALA N-CA-C 5.66 126.27 111.00 1 M 311 GLN N-CA-C 5.65 126.25 111.00 6 F 71 GLU N-CA-C -5.59 95.91 111.00 1 A 311 GLN N-CA-C 5.58 126.07 111.00 5 Q 171 LYS N-CA-C -5.54 96.05 111.00 6 R 71 GLU N-CA-C -5.52 96.10 111.00 5 E 171 LYS N-CA-C -5.52 96.11 111.00 1 M 4 GLN N-CA-C 5.51 125.89 111.00 4 P 8 PHE N-CA-C 5.39 125.55 111.00 1 A 4 GLN N-CA-C 5.27 125.22 111.00 4 D 8 PHE N-CA-C 5.26 125.20 111.00 2 N 1130 PHE N-CA-C -5.22 96.91 111.00 1 A 331 GLY N-CA-C 5.21 126.13 113.10

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1 A 54 ASN C-N-CA 5.19 134.67 121.70 1 M 54 ASN C-N-CA 5.10 134.44 121.70 1 M 629 LEU CA-CB-CG 5.09 127.02 115.30 1 A 1403 GLU N-CA-C 5.08 124.71 111.00 1 M 1403 GLU N-CA-C 5.07 124.69 111.00 1 A 55 ASP N-CA-CB 5.07 119.72 110.60 1 M 331 GLY N-CA-C 5.02 125.65 113.10

There are no chirality outliers.

All (11) planarity outliers are listed below:

Mol Chain Res Type Group

13 1 18 DA Sidechain 13 1 19 DT Sidechain 13 1 20 DG Sidechain 13 1 21 DC Sidechain 13 4 18 DA Sidechain 13 4 19 DT Sidechain 13 4 20 DG Sidechain 13 4 21 DC Sidechain 2 B 833 TYR Sidechain 2 N 431 TYR Sidechain 2 N 797 TYR Sidechain

5.2 Too-close contacts

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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 A 11143 0 11217 1159 0 1 M 11143 0 11217 1163 0 2 B 8779 0 8808 1066 0 2 N 8779 0 8808 1078 0 3 C 2095 0 2051 226 0 3 O 2095 0 2051 227 0 4 D 1434 0 1460 152 0 4 P 1434 0 1460 273 0

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5 Q 1752 0 1776 202 0 6 F 705 0 731 85 0 6 R 705 0 731 75 0 7 G 1340 0 1357 145 0 7 S 1340 0 1357 205 0 8 H 1076 0 1046 171 0 8 T 1076 0 1046 154 0 9 I 971 0 929 117 0 9 U 971 0 929 126 0 10 J 532 0 542 97 0 10 V 532 0 542 95 0 11 K 919 0 929 81 0 11 W 919 0 929 84 0 12 L 363 0 387 87 0 12 X 363 0 387 84 0 13 1 368 0 203 27 0 13 4 368 0 203 27 0 14 2 117 0 70 13 0 14 5 117 0 70 11 0 15 3 230 0 121 8 0 15 6 230 0 121 8 0 16 A 2 0 0 0 0 16 B 1 0 0 0 0 16 C 1 0 0 0 0 16 I 2 0 0 0 0 16 J 1 0 0 0 0 16 L 1 0 0 0 0 16 M 2 0 0 0 0 16 N 1 0 0 0 0 16 O 1 0 0 0 0 16 U 2 0 0 0 0 16 V 1 0 0 0 0 16 X 1 0 0 0 0 All All 63664 0 63254 6846 0

The all-atom clashscore is dened as the number of clashes found per 1000 atoms (including hydrogen atoms). The all-atom clashscore for this structure is 54.

All (6846) close contacts within the same asymmetric unit are listed below, sorted by their clash magnitude.

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1:A:855:THR:HG21 1:A:857:ARG:HE 1.08 1.16 9:U:111:THR:HG22 9:U:113:ASP:H 1.05 1.15 5:Q:124:VAL:HG13 5:Q:132:ILE:HB 1.28 1.15 8:H:4:THR:HA 8:H:60:ALA:HB2 1.26 1.14 1:M:855:THR:HG21 1:M:857:ARG:HE 1.03 1.14 9:I:111:THR:HG22 9:I:113:ASP:H 1.05 1.14 3:O:57:VAL:HG11 10:V:60:PHE:HB3 1.26 1.14 2:N:102:VAL:HG23 2:N:112:LEU:HB2 1.30 1.14 8:T:4:THR:HA 8:T:60:ALA:HB2 1.27 1.13 1:A:53:LEU:HD23 1:A:54:ASN:H 1.03 1.12 2:B:508:LEU:N 14:2:1:DA:HO5' 1.49 1.10 1:M:1420:ASP:HB3 1:M:1422:ARG:HG3 1.33 1.10 1:A:541:ILE:HD13 1:A:549:MET:HE1 1.33 1.10 2:N:710:LEU:HA 2:N:733:HIS:HB3 1.33 1.09 1:M:351:THR:HG22 2:N:1103:ILE:HA 1.35 1.09 3:C:177:GLU:HG3 3:C:231:ASN:HB3 1.33 1.09 1:A:567:LYS:HB3 8:H:96:VAL:H 1.12 1.08 2:B:559:SER:HA 2:B:563:MET:HB3 1.33 1.08 1:M:1161:THR:HG22 1:M:1163:ILE:H 1.12 1.08 2:B:521:LEU:HD22 2:B:633:VAL:HG12 1.35 1.07 1:M:41:MET:HB3 1:M:49:LYS:HA 1.33 1.07 2:B:622:LYS:HE2 9:I:59:VAL:HG22 1.31 1.07 2:N:559:SER:HA 2:N:563:MET:HB3 1.34 1.07 2:B:102:VAL:HG23 2:B:112:LEU:HB2 1.33 1.07 7:G:111:THR:HG23 7:G:114:LEU:HB2 1.35 1.07 3:C:57:VAL:HG11 10:J:60:PHE:HB3 1.33 1.07 1:M:53:LEU:HD23 1:M:54:ASN:N 1.69 1.06 2:N:622:LYS:HE2 9:U:59:VAL:HG22 1.34 1.06 1:A:1161:THR:HG22 1:A:1163:ILE:H 1.12 1.06 5:Q:197:LYS:HE2 5:Q:199:ILE:HD11 1.36 1.06 1:A:107:CYS:HA 1:A:171:GLN:HE22 1.18 1.06 1:A:41:MET:HB3 1:A:49:LYS:HA 1.33 1.06 1:M:53:LEU:CD2 1:M:54:ASN:H 1.68 1.05 1:M:108:MET:HA 1:M:210:ILE:HD13 1.37 1.05 2:N:521:LEU:HD22 2:N:633:VAL:HG12 1.35 1.05 1:M:567:LYS:HB3 8:T:96:VAL:H 1.18 1.05 2:B:710:LEU:HA 2:B:733:HIS:HB3 1.33 1.05 1:A:351:THR:HG22 2:B:1103:ILE:HA 1.36 1.05 5:E:124:VAL:HG13 5:E:132:ILE:HB 1.30 1.04 12:L:26:THR:HG22 12:L:27:LEU:H 1.21 1.04 5:E:197:LYS:HE2 5:E:199:ILE:HD11 1.37 1.04

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1:A:353:ILE:HG21 1:A:487:MET:HG3 1.38 1.04 5:E:94:LYS:HE2 5:E:98:ILE:HD11 1.37 1.04 1:M:53:LEU:HD23 1:M:54:ASN:H 0.87 1.03 2:B:577:ALA:HB1 2:B:589:VAL:HG11 1.37 1.03 1:M:353:ILE:HG21 1:M:487:MET:HG3 1.41 1.03 5:E:117:THR:HG22 5:E:119:SER:H 1.23 1.02 2:N:516:ASN:H 2:N:516:ASN:HD22 1.04 1.02 2:N:516:ASN:N 2:N:516:ASN:HD22 1.57 1.02 2:N:114:PRO:HG3 2:N:181:LEU:HD11 1.36 1.02 2:N:583:ASN:HD21 2:N:628:THR:HG22 1.19 1.01 12:X:26:THR:HG22 12:X:27:LEU:H 1.21 1.01 7:S:1:MET:HE1 7:S:79:PHE:HA 1.36 1.01 2:B:583:ASN:HD21 2:B:628:THR:HG22 1.24 1.01 1:M:297:GLN:HE21 1:M:297:GLN:HA 1.23 1.01 2:N:577:ALA:HB1 2:N:589:VAL:HG11 1.39 1.01 3:O:177:GLU:HG3 3:O:231:ASN:HB3 1.43 1.01 2:B:510:LYS:CG 2:B:511:PRO:HD3 1.91 1.01 1:M:1385:THR:HG22 1:M:1387:HIS:H 1.24 1.00 1:A:53:LEU:CD2 1:A:54:ASN:H 1.73 1.00 2:B:579:ARG:HB2 2:B:586:TRP:HE1 1.24 1.00 1:A:297:GLN:HA 1:A:297:GLN:HE21 1.25 1.00 12:L:40:LEU:HD13 12:L:44:ASP:HB3 1.44 1.00 9:U:93:LYS:H 9:U:93:LYS:HD3 1.25 0.99 5:E:56:LYS:HE2 5:E:84:ASP:HB2 1.44 0.99 1:A:524:VAL:HG12 1:A:525:GLN:H 1.28 0.99 8:T:130:ARG:HH11 8:T:130:ARG:HB2 1.26 0.98 8:T:95:TYR:HE2 8:T:97:MET:HG3 1.26 0.98 8:H:59:ILE:HG22 8:H:60:ALA:H 1.28 0.98 1:A:344:ARG:HB3 1:A:344:ARG:HH11 1.25 0.98 1:M:1255:GLU:HG3 1:M:1258:HIS:HD2 1.28 0.98 2:B:516:ASN:H 2:B:516:ASN:HD22 1.12 0.98 2:B:510:LYS:HG3 2:B:511:PRO:CD 1.92 0.98 2:B:744:HIS:HD2 2:B:745:PRO:HD2 1.24 0.97 5:Q:56:LYS:HE2 5:Q:84:ASP:HB2 1.45 0.97 4:P:118:THR:HB 4:P:121:LYS:HB2 1.46 0.97 3:C:101:LEU:HD13 3:C:118:LEU:HD23 1.46 0.97 5:Q:14:ARG:HH21 5:Q:141:VAL:HG12 1.26 0.97 3:C:7:GLN:HE21 11:K:104:ASN:ND2 1.61 0.97 10:V:5:VAL:HG12 10:V:6:ARG:HG3 1.45 0.97 2:B:615:MET:HB3 2:B:626:ILE:HG12 1.45 0.97 8:T:84:ALA:HB2 8:T:87:ARG:HD2 1.45 0.97

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2:B:957:ASN:HD21 2:B:961:LEU:HB2 1.26 0.97 9:I:6:PHE:HB3 9:I:12:ASN:O 1.64 0.97 1:M:903:ASN:HD22 1:M:904:THR:N 1.62 0.97 4:P:56:ARG:HA 4:P:148:LEU:HD13 1.46 0.97 4:P:159:THR:O 4:P:163:VAL:HG23 1.64 0.96 1:M:1006:ILE:HD11 5:Q:163:GLU:HG3 1.46 0.96 1:A:90:VAL:HB 1:A:297:GLN:NE2 1.81 0.96 1:M:779:PHE:CE1 1:M:785:PRO:HD3 2.01 0.96 8:T:59:ILE:HG22 8:T:60:ALA:H 1.31 0.96 1:A:53:LEU:HD23 1:A:54:ASN:N 1.79 0.96 1:A:1329:THR:HG22 1:A:1331:SER:H 1.28 0.96 5:E:153:HIS:O 5:E:154:ILE:HG13 1.64 0.95 7:G:7:LEU:HB2 7:G:74:TYR:CE2 2.01 0.95 1:A:34:LYS:HD2 4:P:187:THR:HG21 1.45 0.95 2:N:510:LYS:CG 2:N:511:PRO:HD3 1.96 0.95 5:Q:153:HIS:O 5:Q:154:ILE:HG13 1.67 0.95 1:A:1116:LEU:N 1:A:1308:THR:HG22 1.80 0.95 1:M:41:MET:CB 1:M:49:LYS:HA 1.96 0.95 2:N:880:THR:HB 2:N:934:LYS:HD2 1.49 0.95 10:J:3:VAL:HG21 10:J:18:TRP:HB2 1.45 0.95 2:B:516:ASN:N 2:B:516:ASN:HD22 1.64 0.95 3:C:238:ILE:HG22 3:C:243:VAL:HG23 1.49 0.95 9:U:26:LEU:HD23 9:U:37:GLU:HA 1.45 0.95 3:O:47:ASP:HA 12:X:69:ALA:HB3 1.47 0.95 9:U:6:PHE:HB3 9:U:12:ASN:O 1.67 0.95 1:A:285:PRO:HG2 1:A:288:ALA:HB3 1.45 0.95 1:M:855:THR:CG2 1:M:857:ARG:HE 1.80 0.95 2:B:114:PRO:HG3 2:B:181:LEU:HD11 1.45 0.94 2:B:510:LYS:HG3 2:B:511:PRO:HD3 0.97 0.94 1:A:472:LEU:O 1:A:475:THR:HB 1.68 0.94 10:J:64:ASN:HB3 10:J:65:PRO:CD 1.97 0.94 2:B:806:THR:HG22 2:B:808:ALA:H 1.31 0.94 10:V:64:ASN:HB3 10:V:65:PRO:CD 1.98 0.94 1:M:541:ILE:HD13 1:M:549:MET:HE1 1.48 0.94 2:N:289:LEU:HD13 2:N:375:ALA:HB2 1.49 0.94 2:N:542:MET:HG2 2:N:747:MET:HE3 1.49 0.94 4:P:14:ARG:HH22 4:P:16:LYS:HD2 1.29 0.94 1:A:308:ILE:HG22 1:A:309:ALA:H 1.33 0.94 1:A:770:VAL:HG12 1:A:771:GLU:HG3 1.49 0.94 2:N:1007:VAL:HG22 2:N:1008:PRO:HD2 1.50 0.94 2:N:508:LEU:N 14:5:1:DA:HO5' 1.65 0.94

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1:A:108:MET:HA 1:A:210:ILE:HD13 1.47 0.93 7:S:91:VAL:HG23 7:S:143:ILE:HD11 1.46 0.93 2:B:1065:GLN:HE21 2:B:1067:ARG:H 1.03 0.93 2:N:806:THR:HG22 2:N:808:ALA:H 1.31 0.93 6:R:93:ILE:HD11 6:R:134:ILE:HD11 1.50 0.93 7:G:139:ILE:HG23 7:G:140:LYS:HG3 1.46 0.93 1:M:1364:ASN:OD1 1:M:1366:ARG:HG2 1.69 0.93 2:B:289:LEU:HD13 2:B:375:ALA:HB2 1.48 0.93 5:Q:114:ASN:O 5:Q:115:ASN:HB3 1.65 0.93 6:R:103:MET:CE 7:S:66:GLY:H 1.80 0.93 12:X:40:LEU:HD13 12:X:44:ASP:HB3 1.48 0.93 1:M:14:VAL:H 1:M:1432:GLN:HE22 1.07 0.93 12:X:55:ILE:HG12 12:X:56:LEU:H 1.34 0.93 1:A:903:ASN:ND2 1:A:905:ASP:H 1.66 0.93 3:C:123:ASN:ND2 3:C:125:MET:HG2 1.84 0.93 1:M:344:ARG:HB3 1:M:344:ARG:HH11 1.34 0.93 9:I:93:LYS:H 9:I:93:LYS:HD3 1.29 0.93 12:L:55:ILE:HD13 12:L:55:ILE:H 1.33 0.92 10:V:3:VAL:HG21 10:V:18:TRP:HB2 1.50 0.92 2:B:288:ALA:HB1 2:B:331:LEU:HD12 1.50 0.92 1:M:1036:ARG:HG2 1:M:1036:ARG:HH11 1.34 0.92 6:F:103:MET:CE 7:G:66:GLY:H 1.82 0.92 1:M:855:THR:HG21 1:M:857:ARG:NE 1.83 0.92 7:S:91:VAL:CG2 7:S:143:ILE:HD11 2.00 0.92 1:M:503:GLN:HE21 6:R:90:ARG:HH21 1.17 0.92 1:A:41:MET:CB 1:A:49:LYS:HA 2.00 0.92 1:M:90:VAL:HB 1:M:297:GLN:NE2 1.84 0.92 1:M:563:PRO:HG3 1:M:572:TRP:CZ2 2.04 0.92 2:B:1072:MET:CE 2:B:1085:ILE:HB 2.00 0.91 3:C:47:ASP:HA 12:L:69:ALA:HB3 1.50 0.91 1:A:7:SER:HB3 2:B:1193:GLN:HE22 1.32 0.91 1:A:503:GLN:HE21 6:F:90:ARG:HH21 1.04 0.91 1:M:1116:LEU:N 1:M:1308:THR:HG22 1.84 0.91 1:M:1444:MET:HG3 7:S:60:ARG:HA 1.50 0.91 5:E:9:ILE:HD11 5:E:53:PRO:HD3 1.52 0.91 9:I:26:LEU:HD23 9:I:37:GLU:HA 1.52 0.91 6:R:82:THR:HG22 6:R:84:TYR:H 1.35 0.91 10:J:5:VAL:HG12 10:J:6:ARG:HG3 1.52 0.91 10:J:63:TYR:O 10:J:64:ASN:HB2 1.71 0.91 1:M:961:ARG:HG2 1:M:965:GLN:HE21 1.35 0.91 1:A:567:LYS:HB3 8:H:96:VAL:N 1.86 0.91

(31)

2:B:1007:VAL:HG22 2:B:1008:PRO:HD2 1.53 0.91 5:E:114:ASN:O 5:E:115:ASN:HB3 1.69 0.91 7:G:97:HIS:CD2 7:S:95:SER:HB3 2.05 0.91 2:N:217:ARG:HE 2:N:405:ARG:HB2 1.32 0.90 7:G:151:ILE:HG21 7:S:113:HIS:O 1.70 0.90 11:W:65:HIS:CD2 11:W:67:PHE:H 1.89 0.90 4:D:118:THR:HB 4:D:121:LYS:HB2 1.52 0.90 3:O:123:ASN:ND2 3:O:125:MET:HG2 1.84 0.90 2:B:737:THR:HG21 9:I:66:PRO:HA 1.53 0.90 4:P:154:PHE:CD1 4:P:163:VAL:HG21 2.06 0.90 2:B:792:MET:HE2 2:B:857:ARG:HH22 1.36 0.90 1:A:54:ASN:HB3 1:A:247:ARG:HH12 1.36 0.90 2:B:579:ARG:HB2 2:B:586:TRP:NE1 1.86 0.90 2:N:863:GLU:OE2 2:N:873:THR:HA 1.71 0.90 2:N:427:ASP:HA 2:N:430:ARG:HD2 1.54 0.89 10:V:48:ARG:HH11 10:V:48:ARG:HG2 1.36 0.89 13:1:22:DC:H2 13:1:23:BRU:H5' 1.52 0.89 2:B:217:ARG:HE 2:B:405:ARG:HB2 1.35 0.89 1:M:1255:GLU:HG3 1:M:1258:HIS:CD2 2.06 0.89 1:M:316:GLN:HE21 1:M:317:LYS:HE3 1.36 0.89 1:A:14:VAL:H 1:A:1432:GLN:HE22 1.10 0.89 8:T:130:ARG:NH1 8:T:130:ARG:HB2 1.88 0.89 2:B:744:HIS:CD2 2:B:745:PRO:HD2 2.08 0.89 1:M:567:LYS:NZ 8:T:46:LEU:HB2 1.87 0.89 1:A:779:PHE:CE1 1:A:785:PRO:HD3 2.07 0.89 2:B:890:TYR:O 2:B:893:LEU:HB2 1.73 0.89 7:S:13:LEU:HD21 7:S:17:PHE:HB2 1.54 0.89 2:B:758:PHE:CE2 2:B:1044:ALA:HA 2.07 0.88 1:A:687:LYS:O 1:A:690:VAL:HG12 1.72 0.88 2:B:805:THR:HG22 2:B:806:THR:H 1.36 0.88 1:A:1444:MET:HG3 7:G:60:ARG:HA 1.53 0.88 13:4:22:DC:H2 13:4:23:BRU:H5' 1.53 0.88 2:N:800:GLN:HB3 10:V:52:THR:CG2 2.02 0.88 6:F:93:ILE:HD11 6:F:134:ILE:HD11 1.52 0.88 9:I:111:THR:CG2 9:I:113:ASP:H 1.87 0.88 1:M:1224:LEU:HD11 1:M:1240:CYS:HB3 1.55 0.88 4:P:188:ALA:HB3 4:P:204:ASP:OD1 1.74 0.88 2:B:800:GLN:HB3 10:J:52:THR:CG2 2.02 0.88 2:B:1072:MET:HE2 2:B:1085:ILE:HB 1.52 0.88 13:1:13:DT:H2 13:1:14:DA:OP2 1.72 0.88 1:M:308:ILE:HG22 1:M:309:ALA:H 1.39 0.88

(32)

4:P:156:ASP:HB3 4:P:158:GLU:OE1 1.73 0.88 1:A:629:LEU:O 1:A:633:VAL:HG23 1.74 0.88 1:A:913:LEU:HD12 1:A:914:GLU:H 1.36 0.88 1:A:1398:MET:HB2 1:A:1426:GLU:OE2 1.74 0.88 1:M:687:LYS:O 1:M:690:VAL:HG12 1.72 0.88 1:M:903:ASN:ND2 1:M:905:ASP:H 1.72 0.88 2:N:168:GLY:H 2:N:450:ALA:HB1 1.37 0.87 1:A:445:ASN:HB2 1:A:455:MET:HG2 1.56 0.87 1:A:567:LYS:HB2 1:A:568:PRO:HD2 1.53 0.87 12:L:55:ILE:HG12 12:L:56:LEU:H 1.39 0.87 2:N:273:LEU:HD12 2:N:280:ILE:HD12 1.55 0.87 1:M:902:LEU:HG 1:M:926:GLN:HG3 1.53 0.87 10:V:64:ASN:HD22 10:V:65:PRO:HD3 1.39 0.87 5:Q:117:THR:HG22 5:Q:119:SER:H 1.38 0.87 2:B:1095:LEU:HD12 2:B:1095:LEU:H 1.37 0.87 2:B:168:GLY:H 2:B:450:ALA:HB1 1.37 0.87 8:H:84:ALA:HB2 8:H:87:ARG:HD2 1.55 0.87 2:N:957:ASN:HD21 2:N:961:LEU:HB2 1.38 0.87 1:M:399:HIS:HB3 1:M:400:PRO:HD3 1.54 0.87 5:Q:94:LYS:HE2 5:Q:98:ILE:HD11 1.57 0.87 1:M:288:ALA:HA 1:M:291:GLU:CD 1.96 0.87 1:M:316:GLN:NE2 1:M:317:LYS:HE3 1.90 0.87 4:P:156:ASP:HB2 4:P:159:THR:HG23 1.55 0.87 10:V:63:TYR:O 10:V:64:ASN:HB2 1.75 0.87 1:A:1036:ARG:HH11 1:A:1036:ARG:HG2 1.40 0.86 1:A:399:HIS:HB3 1:A:400:PRO:HD3 1.54 0.86 8:H:100:THR:HG23 8:H:138:GLU:HA 1.56 0.86 2:N:226:PHE:HA 2:N:395:GLN:HG3 1.55 0.86 9:U:50:THR:HG22 9:U:51:ASN:H 1.39 0.86 1:M:768:GLN:HG2 1:M:816:HIS:HA 1.56 0.86 13:4:13:DT:H2 13:4:14:DA:OP2 1.73 0.86 1:A:710:LEU:HD12 1:A:710:LEU:H 1.38 0.86 7:G:26:LEU:HD12 7:G:56:ILE:HD11 1.55 0.86 1:A:563:PRO:HG3 1:A:572:TRP:CZ2 2.11 0.86 3:O:66:ARG:NH1 10:V:2:ILE:HG21 1.91 0.86 2:B:880:THR:HB 2:B:934:LYS:HD2 1.58 0.86 2:N:1065:GLN:HE21 2:N:1067:ARG:H 1.17 0.86 2:N:805:THR:HG22 2:N:806:THR:H 1.39 0.86 11:W:65:HIS:HD2 11:W:67:PHE:H 1.21 0.86 1:A:1341:ILE:HD12 1:A:1379:GLY:O 1.75 0.86 1:A:902:LEU:HG 1:A:926:GLN:HG3 1.58 0.86

(33)

1:M:381:THR:HG22 1:M:383:TYR:H 1.41 0.86 1:M:853:ASP:OD1 1:M:855:THR:HB 1.76 0.86 1:A:768:GLN:HG2 1:A:816:HIS:HA 1.55 0.85 5:E:117:THR:HB 5:E:120:ALA:HB2 1.57 0.85 8:H:59:ILE:HG22 8:H:60:ALA:N 1.90 0.85 1:M:90:VAL:HB 1:M:297:GLN:HE22 1.41 0.85 1:M:961:ARG:HG2 1:M:965:GLN:NE2 1.90 0.85 2:N:241:ARG:HG2 2:N:253:THR:CG2 2.05 0.85 1:M:265:LYS:CA 1:M:265:LYS:HE3 2.05 0.85 1:M:672:ASP:HB3 1:M:736:ASN:HD21 1.41 0.85 12:X:32:ALA:CB 12:X:55:ILE:HG13 2.06 0.85 1:A:903:ASN:HD22 1:A:904:THR:N 1.71 0.85 1:M:249:SER:O 1:M:250:ILE:HG13 1.74 0.85 1:M:285:PRO:HG2 1:M:288:ALA:HB3 1.58 0.85 9:U:111:THR:HG22 9:U:113:ASP:N 1.90 0.85 1:M:629:LEU:O 1:M:633:VAL:HG23 1.76 0.85 4:P:71:LYS:HA 4:P:74:GLN:HG3 1.59 0.85 2:B:583:ASN:HD21 2:B:628:THR:CG2 1.88 0.85 1:M:54:ASN:HB3 1:M:247:ARG:HH12 1.41 0.85 2:N:510:LYS:HG3 2:N:511:PRO:CD 2.05 0.85 7:S:116:PRO:HD2 7:S:119:LEU:HD23 1.59 0.85 1:A:1364:ASN:OD1 1:A:1366:ARG:HG2 1.77 0.85 2:B:430:ARG:HB3 2:B:430:ARG:HH11 1.39 0.85 1:A:855:THR:HG21 1:A:857:ARG:NE 1.92 0.85 2:B:744:HIS:HD2 2:B:745:PRO:CD 1.89 0.85 9:I:111:THR:HG22 9:I:113:ASP:N 1.91 0.85 1:M:1341:ILE:HD12 1:M:1379:GLY:O 1.76 0.85 4:P:208:GLU:O 4:P:212:LYS:HG3 1.77 0.85 1:A:407:ARG:HD2 1:A:413:ILE:HD11 1.59 0.85 1:M:567:LYS:HB2 1:M:568:PRO:HD2 1.58 0.85 2:N:705:MET:H 2:N:710:LEU:HD12 1.42 0.85 2:N:758:PHE:CE2 2:N:1044:ALA:HA 2.11 0.85 6:R:103:MET:HE2 7:S:66:GLY:H 1.42 0.85 1:M:288:ALA:HA 1:M:291:GLU:OE1 1.77 0.85 8:T:59:ILE:HG22 8:T:60:ALA:N 1.90 0.85 1:M:567:LYS:HB3 8:T:96:VAL:N 1.92 0.85 2:B:824:ILE:HG12 10:J:48:ARG:HH12 1.42 0.84 3:C:50:GLU:OE1 12:L:64:LEU:HD22 1.77 0.84 2:N:241:ARG:HG2 2:N:253:THR:HG22 1.56 0.84 2:N:890:TYR:O 2:N:893:LEU:HB2 1.78 0.84 3:O:56:THR:HG21 3:O:145:CYS:SG 2.17 0.84

(34)

2:B:294:ASP:O 2:B:296:GLU:N 2.10 0.84 1:A:667:GLY:HA2 1:A:670:ILE:HD11 1.58 0.84 1:A:754:SER:H 1:A:757:ASN:HD22 1.22 0.84 2:B:65:GLU:OE1 2:B:418:LYS:HE3 1.77 0.84 7:S:115:MET:HB3 7:S:116:PRO:HD2 1.59 0.84 7:S:138:THR:HG22 7:S:139:ILE:HG22 1.57 0.84 6:F:79:ARG:HA 6:F:144:GLU:OE1 1.78 0.84 1:M:754:SER:H 1:M:757:ASN:HD22 1.23 0.84 2:N:261:ARG:HB3 2:N:261:ARG:HH11 1.43 0.84 5:Q:15:ALA:O 5:Q:19:VAL:HG23 1.76 0.84 2:B:295:GLY:H 2:B:298:LEU:HD23 1.42 0.84 1:M:858:ASN:ND2 1:M:860:LEU:H 1.76 0.84 2:N:244:LEU:HD11 2:N:366:GLN:HE22 1.43 0.84 7:S:122:ASN:ND2 7:S:125:SER:HB3 1.93 0.84 8:T:82:PRO:C 8:T:84:ALA:H 1.78 0.84 1:M:145:LYS:HA 1:M:145:LYS:HE3 1.60 0.83 3:O:73:GLN:HE21 3:O:75:MET:H 1.25 0.83 1:A:1385:THR:HG22 1:A:1387:HIS:H 1.42 0.83 2:B:834:ASN:HB3 2:B:840:ILE:HG13 1.60 0.83 6:F:82:THR:HG22 6:F:84:TYR:H 1.42 0.83 8:H:82:PRO:C 8:H:84:ALA:H 1.78 0.83 1:A:107:CYS:HA 1:A:171:GLN:NE2 1.93 0.83 2:B:878:GLN:HB2 2:B:879:ARG:HD2 1.61 0.83 11:K:65:HIS:CD2 11:K:67:PHE:H 1.95 0.83 12:L:30:ILE:O 12:L:56:LEU:HA 1.77 0.83 7:S:34:VAL:HG11 7:S:74:TYR:HE1 1.42 0.83 7:G:97:HIS:HD2 7:S:95:SER:HB3 1.44 0.83 1:M:567:LYS:HD2 1:M:568:PRO:HD2 1.58 0.83 11:W:58:PHE:HB3 11:W:76:GLN:HB3 1.59 0.83 1:A:451:HIS:CD2 1:A:1074:GLU:HG3 2.13 0.83 1:A:43:GLU:HG3 1:A:46:THR:HB 1.59 0.83 2:B:642:ASP:HA 2:B:649:LYS:HA 1.60 0.83 1:M:1110:ASN:N 1:M:1110:ASN:HD22 1.76 0.83 7:S:13:LEU:CD2 7:S:17:PHE:HB2 2.08 0.83 2:N:1072:MET:HE2 2:N:1085:ILE:HB 1.61 0.83 2:N:879:ARG:H 2:N:879:ARG:CZ 1.90 0.83 4:P:14:ARG:NH2 4:P:16:LYS:HD2 1.93 0.83 8:T:100:THR:HG23 8:T:138:GLU:HA 1.59 0.83 13:4:12:DG:H4' 13:4:13:DT:OP1 1.78 0.83 2:B:226:PHE:HA 2:B:395:GLN:HG3 1.61 0.83 1:M:43:GLU:HG3 1:M:46:THR:HB 1.61 0.83

(35)

1:M:567:LYS:CG 1:M:568:PRO:HD2 2.09 0.83 1:A:446:ARG:HB2 1:A:487:MET:SD 2.18 0.83 1:M:157:ASP:OD2 1:M:159:THR:HB 1.79 0.83 1:A:1420:ASP:HB3 1:A:1422:ARG:HG3 1.60 0.83 2:B:292:ILE:HD11 2:B:327:ARG:H 1.43 0.83 1:M:591:PHE:HA 1:M:595:THR:HG21 1.60 0.83 2:N:292:ILE:HD11 2:N:327:ARG:H 1.43 0.83 5:Q:117:THR:HB 5:Q:120:ALA:HB2 1.61 0.83 1:A:1445:ILE:HD12 1:A:1445:ILE:H 1.41 0.83 1:M:87:ALA:HB3 1:M:276:LEU:HD23 1.61 0.83 2:N:999:MET:HG3 2:N:1000:PRO:HD2 1.60 0.83 2:N:465:ASN:HD22 2:N:465:ASN:N 1.74 0.83 1:A:265:LYS:HE3 1:A:265:LYS:CA 2.09 0.82 2:B:705:MET:H 2:B:710:LEU:HD12 1.43 0.82 12:L:32:ALA:CB 12:L:55:ILE:HG13 2.09 0.82 2:N:862:GLN:HG2 2:N:963:PHE:HD1 1.42 0.82 6:R:111:LEU:HD12 6:R:111:LEU:H 1.43 0.82 1:A:1158:PRO:O 1:A:1159:ARG:HG3 1.79 0.82 2:N:763:GLN:HG2 2:N:765:PRO:HD2 1.61 0.82 7:S:7:LEU:HB2 7:S:74:TYR:CE2 2.15 0.82 10:V:64:ASN:HB3 10:V:65:PRO:HD3 1.62 0.82 1:A:33:ALA:HA 1:A:57:ARG:HH12 1.43 0.82 1:M:414:ASP:OD1 1:M:416:ARG:HG2 1.79 0.82 2:N:751:VAL:HG13 2:N:812:LEU:HD22 1.60 0.82 1:A:1161:THR:HG22 1:A:1163:ILE:N 1.94 0.82 1:M:710:LEU:H 1:M:710:LEU:HD12 1.45 0.82 5:Q:180:ARG:HH21 5:Q:192:ARG:HB2 1.44 0.82 2:B:745:PRO:O 2:B:748:ILE:HG12 1.79 0.82 1:M:66:LYS:HD3 1:M:67:CYS:N 1.95 0.82 2:N:642:ASP:HA 2:N:649:LYS:HA 1.61 0.82 8:T:109:LYS:HG2 8:T:110:ASP:OD1 1.80 0.82 2:B:515:HIS:H 2:B:518:HIS:HD2 1.27 0.82 2:N:1072:MET:CE 2:N:1085:ILE:HB 2.09 0.82 6:R:90:ARG:HD3 6:R:155:LEU:HD13 1.62 0.82 13:1:12:DG:H4' 13:1:13:DT:OP1 1.79 0.82 2:B:295:GLY:N 2:B:298:LEU:HD23 1.94 0.82 4:D:192:LYS:HD2 4:D:199:ASN:HA 1.59 0.82 2:N:1095:LEU:HD12 2:N:1095:LEU:H 1.45 0.82 2:N:1201:LYS:HE2 2:N:1205:GLN:OE1 1.79 0.82 1:A:93:VAL:HG13 1:A:301:ALA:HB1 1.60 0.82 1:M:265:LYS:HE3 1:M:265:LYS:HA 1.61 0.82

(36)

3:O:148:ARG:NH1 3:O:149:LYS:HE3 1.93 0.82 1:A:90:VAL:HB 1:A:297:GLN:HE22 1.41 0.82 2:B:469:GLN:O 2:B:472:ALA:HB3 1.80 0.82 2:N:393:LYS:HA 2:N:393:LYS:HE3 1.61 0.82 4:P:119:ARG:HB2 4:P:221:TYR:CE1 2.15 0.82 4:P:56:ARG:HH21 4:P:155:ARG:HG2 1.45 0.82 5:Q:19:VAL:O 5:Q:23:VAL:HG23 1.79 0.81 12:X:30:ILE:O 12:X:56:LEU:HA 1.79 0.81 1:A:157:ASP:OD2 1:A:159:THR:HB 1.81 0.81 2:B:390:LEU:O 2:B:392:ARG:HG3 1.80 0.81 1:M:244:PRO:HB2 1:M:245:PRO:HD3 1.62 0.81 3:O:244:VAL:O 3:O:248:ILE:HG13 1.79 0.81 4:P:146:GLN:O 4:P:149:THR:HG22 1.79 0.81 1:A:265:LYS:HE3 1:A:265:LYS:N 1.95 0.81 7:G:13:LEU:CD2 7:G:17:PHE:HB2 2.11 0.81 3:O:128:ASN:O 3:O:129:ILE:HG13 1.80 0.81 9:U:93:LYS:H 9:U:93:LYS:CD 1.93 0.81 1:A:858:ASN:ND2 1:A:860:LEU:H 1.78 0.81 2:B:1187:ASN:HD21 2:B:1190:ASP:HB3 1.46 0.81 2:B:879:ARG:CZ 2:B:879:ARG:H 1.93 0.81 11:K:57:LEU:HB2 11:K:76:GLN:HG2 1.60 0.81 8:T:40:LEU:HD23 8:T:42:ILE:HD11 1.61 0.81 1:A:1329:THR:HG22 1:A:1331:SER:N 1.94 0.81 1:A:470:LEU:HD23 1:A:470:LEU:H 1.45 0.81 2:B:622:LYS:HE2 9:I:59:VAL:CG2 2.10 0.81 2:B:996:ARG:HH12 3:C:174:ALA:HA 1.44 0.81 5:E:19:VAL:O 5:E:23:VAL:HG23 1.80 0.81 10:V:1:MET:N 10:V:57:ILE:H 1.78 0.81 1:A:392:VAL:HG13 1:A:415:LEU:HD11 1.61 0.81 11:K:58:PHE:HB3 11:K:76:GLN:HB3 1.61 0.81 2:N:65:GLU:OE1 2:N:418:LYS:HE3 1.80 0.81 3:O:238:ILE:HG22 3:O:243:VAL:HG23 1.61 0.81 1:A:683:ILE:HG21 1:A:801:GLU:HG3 1.63 0.81 13:1:23:BRU:H5 13:1:23:BRU:H6 1.61 0.81 2:B:1100:ASP:OD2 11:K:1:MET:HB3 1.80 0.81 2:B:911:ILE:HD11 2:B:941:LEU:HD13 1.63 0.81 6:F:103:MET:HE2 7:G:66:GLY:H 1.45 0.81 9:I:50:THR:HG22 9:I:51:ASN:H 1.44 0.81 1:M:524:VAL:HG12 1:M:525:GLN:H 1.45 0.81 7:S:126:ASN:HD22 7:S:127:PRO:HA 1.46 0.81 8:T:84:ALA:CB 8:T:87:ARG:HD2 2.11 0.81

(37)

1:A:38:PRO:HA 1:A:270:LEU:HD23 1.63 0.80 3:O:252:GLN:HG3 11:W:95:ILE:HG23 1.63 0.80 2:B:1065:GLN:HE21 2:B:1067:ARG:N 1.79 0.80 7:G:122:ASN:ND2 7:G:125:SER:HB3 1.95 0.80 1:M:1161:THR:HG22 1:M:1163:ILE:N 1.94 0.80 1:M:1259:MET:HA 1:M:1262:LYS:HD2 1.63 0.80 1:M:567:LYS:HB2 1:M:568:PRO:CD 2.11 0.80 13:4:16:DT:H5' 13:4:16:DT:H6 1.46 0.80 9:U:76:PRO:HD2 9:U:108:HIS:HD2 1.46 0.80 2:B:370:PHE:HD2 2:B:373:ARG:HD3 1.46 0.80 5:E:15:ALA:O 5:E:19:VAL:HG23 1.82 0.80 7:G:138:THR:HG22 7:G:139:ILE:N 1.96 0.80 1:M:202:LEU:HB3 1:M:207:ILE:HD11 1.64 0.80 8:H:40:LEU:HD12 8:H:123:MET:HB2 1.63 0.80 1:M:1155:ASP:OD2 1:M:1161:THR:HG23 1.80 0.80 1:M:472:LEU:O 1:M:475:THR:HB 1.80 0.80 2:N:810:GLU:HB2 2:N:815:ARG:HH22 1.45 0.80 5:Q:48:ASP:HB3 5:Q:54:GLN:NE2 1.96 0.80 2:B:583:ASN:ND2 2:B:628:THR:HG22 1.97 0.80 2:N:583:ASN:ND2 2:N:628:THR:HG22 1.97 0.80 2:N:766:ARG:HH21 2:N:1020:ARG:CD 1.94 0.80 1:A:344:ARG:NH1 1:A:344:ARG:HB3 1.96 0.80 2:B:261:ARG:HH11 2:B:261:ARG:HB3 1.45 0.80 1:M:1170:ILE:H 1:M:1170:ILE:HD12 1.47 0.80 3:O:147:LEU:HB2 3:O:151:GLN:HB2 1.62 0.80 9:U:105:SER:O 9:U:106:CYS:HB3 1.80 0.80 2:N:800:GLN:HB3 10:V:52:THR:HG21 1.64 0.80 13:1:16:DT:H5' 13:1:16:DT:H6 1.46 0.80 1:A:855:THR:CG2 1:A:857:ARG:HE 1.93 0.80 1:A:981:LEU:HD21 1:A:1039:LYS:HA 1.63 0.80 3:C:73:GLN:HE21 3:C:75:MET:H 1.30 0.80 1:M:14:VAL:N 1:M:1432:GLN:HE22 1.81 0.80 2:B:955:THR:HG22 2:B:956:THR:O 1.81 0.79 3:C:73:GLN:NE2 3:C:75:MET:HB2 1.97 0.79 10:J:1:MET:N 10:J:57:ILE:H 1.80 0.79 4:P:176:GLU:OE2 4:P:197:SER:HB2 1.80 0.79 4:P:214:LEU:HD13 4:P:214:LEU:O 1.82 0.79 1:M:1387:HIS:O 1:M:1391:ARG:HG3 1.82 0.79 1:M:1214:GLU:O 1:M:1218:GLN:HG2 1.82 0.79 1:M:167:CYS:HB2 1:M:169:ASN:HD21 1.45 0.79 2:N:351:TYR:O 2:N:355:ILE:HG13 1.82 0.79

(38)

2:N:469:GLN:O 2:N:472:ALA:HB3 1.82 0.79 3:O:50:GLU:OE1 12:X:64:LEU:HD22 1.83 0.79 10:V:57:ILE:HA 10:V:60:PHE:HD2 1.46 0.79 10:J:57:ILE:HA 10:J:60:PHE:HD2 1.46 0.79 1:M:236:LEU:HD11 1:M:304:MET:HE1 1.62 0.79 1:M:534:LEU:O 1:M:574:GLY:HA3 1.82 0.79 9:U:50:THR:HG22 9:U:51:ASN:N 1.98 0.79 6:F:111:LEU:N 6:F:111:LEU:HD12 1.98 0.79 9:I:105:SER:O 9:I:106:CYS:HB3 1.79 0.79 9:I:65:ASP:HB3 9:I:68:LEU:HD12 1.62 0.79 1:M:93:VAL:HG13 1:M:301:ALA:HB1 1.63 0.79 9:U:93:LYS:N 9:U:93:LYS:HD3 1.97 0.79 2:N:583:ASN:HD21 2:N:628:THR:CG2 1.95 0.79 6:R:77:ASP:O 6:R:78:GLN:HB2 1.81 0.79 1:A:7:SER:HB3 2:B:1193:GLN:NE2 1.98 0.79 2:B:309:GLN:HG3 9:I:52:ILE:HD11 1.64 0.79 1:M:567:LYS:CB 1:M:568:PRO:HD2 2.12 0.79 1:M:535:THR:HG21 1:M:616:VAL:HA 1.63 0.79 2:N:778:MET:HE1 2:N:1094:ARG:HD3 1.63 0.79 8:T:89:LEU:C 8:T:91:ASP:H 1.84 0.79 2:B:1224:PHE:CE1 5:E:171:LYS:HG3 2.17 0.79 12:X:61:THR:CG2 12:X:63:ARG:HG3 2.13 0.79 1:A:567:LYS:HB2 1:A:568:PRO:CD 2.12 0.79 3:C:6:PRO:HB2 3:C:25:VAL:HG22 1.65 0.79 4:P:66:ARG:HD2 4:P:133:THR:HB 1.65 0.79 1:A:40:THR:HG22 1:A:41:MET:HG3 1.63 0.79 1:A:722:LEU:H 1:A:722:LEU:HD12 1.48 0.79 4:D:208:GLU:O 4:D:212:LYS:HG3 1.83 0.79 6:F:90:ARG:HD3 6:F:155:LEU:HD13 1.63 0.79 9:I:76:PRO:HD2 9:I:108:HIS:HD2 1.47 0.79 2:N:603:LEU:HD13 2:N:608:ASP:HB2 1.65 0.79 8:T:58:THR:HG22 8:T:59:ILE:H 1.48 0.79 1:A:503:GLN:NE2 6:F:90:ARG:HH21 1.80 0.78 9:I:93:LYS:H 9:I:93:LYS:CD 1.96 0.78 1:M:1308:THR:HG23 1:M:1309:ASP:N 1.97 0.78 7:S:95:SER:OG 7:S:96:GLN:N 2.15 0.78 13:4:23:BRU:H6 13:4:23:BRU:H5 1.63 0.78 1:A:407:ARG:HG2 1:A:430:TRP:CZ2 2.16 0.78 1:A:697:ALA:HB2 1:A:702:LEU:HD11 1.65 0.78 7:G:34:VAL:HG11 7:G:74:TYR:HE1 1.48 0.78 1:M:1291:VAL:HG22 1:M:1292:PRO:HD2 1.64 0.78

(39)

1:M:1323:ASP:OD1 1:M:1325:THR:HG22 1.84 0.78 1:A:1308:THR:HG23 1:A:1309:ASP:N 1.98 0.78 1:A:14:VAL:N 1:A:1432:GLN:HE22 1.81 0.78 1:M:225:ASN:ND2 1:M:228:PHE:H 1.81 0.78 1:A:390:GLN:HE21 1:A:394:ASN:HD22 1.31 0.78 2:B:846:ILE:HG23 2:B:974:PRO:HG2 1.65 0.78 5:E:48:ASP:HB3 5:E:54:GLN:NE2 1.99 0.78 8:H:58:THR:HG22 8:H:59:ILE:H 1.49 0.78 1:M:693:VAL:HG21 1:M:721:PHE:HE1 1.48 0.78 6:R:111:LEU:HD12 6:R:111:LEU:N 1.98 0.78 2:B:862:GLN:HG2 2:B:963:PHE:HD1 1.48 0.78 4:D:159:THR:O 4:D:163:VAL:HG23 1.84 0.78 1:M:1081:LEU:HD11 1:M:1097:GLY:HA3 1.66 0.78 4:P:194:LEU:HD13 7:S:86:VAL:HG11 1.65 0.78 9:U:111:THR:CG2 9:U:113:ASP:H 1.92 0.78 1:A:913:LEU:HD12 1:A:914:GLU:N 1.98 0.78 2:B:603:LEU:HD13 2:B:608:ASP:HB2 1.66 0.78 8:H:89:LEU:C 8:H:91:ASP:H 1.85 0.78 2:B:800:GLN:HB3 10:J:52:THR:HG21 1.65 0.78 11:K:47:ARG:HB3 11:K:47:ARG:HH11 1.46 0.78 2:N:737:THR:HG21 9:U:66:PRO:HA 1.64 0.78 4:P:158:GLU:CD 4:P:158:GLU:H 1.86 0.78 1:M:981:LEU:HD21 1:M:1039:LYS:HA 1.66 0.78 1:M:830:LYS:O 1:M:834:THR:HB 1.84 0.78 4:P:47:LEU:HD13 4:P:48:ILE:N 1.99 0.78 7:S:119:LEU:HD11 7:S:130:TYR:HB3 1.66 0.78 7:S:34:VAL:HG11 7:S:74:TYR:CE1 2.19 0.78 8:T:17:PRO:HB3 8:T:24:CYS:SG 2.23 0.78 1:A:225:ASN:ND2 1:A:228:PHE:H 1.80 0.78 1:A:591:PHE:HA 1:A:595:THR:HG21 1.66 0.78 7:G:15:PRO:HA 7:G:18:PHE:CD1 2.19 0.78 1:M:1094:VAL:HG13 1:M:1113:THR:CG2 2.14 0.78 2:N:516:ASN:ND2 2:N:516:ASN:H 1.81 0.78 2:N:745:PRO:O 2:N:748:ILE:HG12 1.84 0.78 3:O:148:ARG:HD3 3:O:149:LYS:HG3 1.66 0.78 2:N:824:ILE:HG12 10:V:48:ARG:HH12 1.49 0.78 1:A:934:LYS:O 1:A:937:VAL:HG12 1.83 0.78 2:B:751:VAL:HG13 2:B:812:LEU:HD22 1.63 0.78 2:N:865:LYS:HB2 2:N:961:LEU:HD11 1.64 0.78 7:S:129:SER:HB2 7:S:138:THR:OG1 1.84 0.78 2:B:857:ARG:HD2 2:B:945:GLU:OE1 1.83 0.78

(40)

2:B:792:MET:HE2 2:B:857:ARG:NH2 1.97 0.78 5:E:84:ASP:O 5:E:86:PRO:HD3 1.84 0.78 1:M:503:GLN:NE2 6:R:90:ARG:HH21 1.81 0.78 1:M:567:LYS:CD 1:M:568:PRO:HD2 2.12 0.78 7:S:115:MET:HB3 7:S:119:LEU:HD23 1.65 0.78 3:C:147:LEU:HB2 3:C:151:GLN:HB2 1.64 0.77 9:U:80:SER:OG 9:U:105:SER:HB2 1.83 0.77 1:M:741:ASN:HD22 1:M:742:ASN:N 1.83 0.77 1:A:458:HIS:CE1 1:A:507:VAL:HG21 2.20 0.77 1:A:565:ILE:HG23 1:A:567:LYS:HG2 1.64 0.77 1:A:567:LYS:NZ 8:H:46:LEU:HB2 2.00 0.77 1:A:567:LYS:CB 1:A:568:PRO:HD2 2.13 0.77 9:I:80:SER:OG 9:I:105:SER:HB2 1.84 0.77 9:U:74:GLU:HB3 9:U:81:ARG:HD2 1.65 0.77 10:V:3:VAL:HG21 10:V:18:TRP:CB 2.13 0.77 10:V:1:MET:H2 10:V:57:ILE:H 1.30 0.77 14:2:5:DC:C2' 14:2:6:DT:H72 2.15 0.77 1:M:855:THR:HG23 1:M:857:ARG:HG3 1.66 0.77 11:W:47:ARG:HB3 11:W:47:ARG:HH11 1.50 0.77 1:A:1323:ASP:OD1 1:A:1325:THR:HG22 1.85 0.77 4:D:146:GLN:O 4:D:149:THR:HG22 1.83 0.77 1:M:590:ARG:O 1:M:591:PHE:HB2 1.84 0.77 1:M:899:VAL:HB 1:M:929:LEU:HD12 1.65 0.77 1:M:93:VAL:HG22 1:M:301:ALA:HA 1.64 0.77 2:N:294:ASP:O 2:N:296:GLU:N 2.16 0.77 2:N:615:MET:HB3 2:N:626:ILE:HG12 1.65 0.77 7:S:53:ASN:N 7:S:53:ASN:HD22 1.81 0.77 7:S:85:GLU:HG2 7:S:87:VAL:HG12 1.66 0.77 1:A:287:HIS:HA 1:A:290:GLU:HG2 1.66 0.77 1:A:855:THR:HG23 1:A:857:ARG:HG3 1.65 0.77 2:B:351:TYR:CE1 2:B:355:ILE:HD11 2.20 0.77 2:B:953:LEU:HD21 2:B:965:LYS:HB2 1.66 0.77 1:M:407:ARG:HD2 1:M:413:ILE:HD11 1.65 0.77 1:M:565:ILE:HG23 1:M:567:LYS:HG2 1.66 0.77 1:M:596:THR:O 1:M:598:LEU:N 2.17 0.77 8:T:127:GLY:O 8:T:128:ASN:HB2 1.82 0.77 14:5:5:DC:C2' 14:5:6:DT:H72 2.15 0.77 1:M:537:ARG:HD2 8:T:20:TYR:CE1 2.20 0.77 6:F:111:LEU:H 6:F:111:LEU:HD12 1.50 0.77 1:M:1094:VAL:HG13 1:M:1113:THR:HG21 1.66 0.77 4:D:187:THR:HG21 1:M:34:LYS:NZ 2.00 0.77