PLANTS

Protein-Ligand ANT System

version 1.1

author: Oliver Korb

scientific contributors: T.E. Exner, T. Stuetzle

contact: Oliver.Korb@uni-konstanz.de

Input molecule: Protein.mol2

Description: kompleks

Flexible protein side-chains:

29 TYR253: 292 --(bond 269)-> 293
47 LYS271: 467 --(bond 430)-> 468 469 470
48 THR272: 478 --(bond 439)-> 479
53 THR277: 528 --(bond 484)-> 529
61 LYS285: 607 --(bond 557)-> 608 609 610
67 LYS291: 659 --(bond 603)-> 660 661 662
82 THR306: 800 --(bond 730)-> 801
91 THR315: 894 --(bond 819)-> 895
154 LYS378: 1524 --(bond 1395)-> 1525 1526 1527
161 SER385: 1583 --(bond 1448)-> 1584
169 TYR393: 1664 --(bond 1522)-> 1665

Protein charged atom table:

1 N MET225 0
2 HN1 MET225 0
3 HN2 MET225 0
4 HN3 MET225 0
19 OD1 ASP226 0
20 OD2 ASP226 0
83 OD1 ASP233 0
84 OD2 ASP233 0
94 NZ LYS234 0
95 HZ1 LYS234 0
96 HZ2 LYS234 0
97 HZ3 LYS234 0
122 OE1 GLU236 0
123 OE2 GLU236 0
141 OE1 GLU238 0
142 OE2 GLU238 0
151 NE ARG239 0
152 HE ARG239 0
154 NH1 ARG239 0
155 HH11 ARG239 0
156 HH12 ARG239 0
157 NH2 ARG239 0
158 HH21 ARG239 0
159 HH22 ARG239 0
176 OD1 ASP241 0
177 OD2 ASP241 0
214 NZ LYS245 0
215 HZ1 LYS245 0
216 HZ2 LYS245 0
217 HZ3 LYS245 0
226 ND1 HIS246 0
227 HD1 HIS246 0
229 NE2 HIS246 0
230 HE2 HIS246 0
240 NZ LYS247 0
241 HZ1 LYS247 0
242 HZ2 LYS247 0
243 HZ3 LYS247 0
307 OE1 GLU255 1
308 OE2 GLU255 0
339 OE1 GLU258 0
340 OE2 GLU258 0
379 NZ LYS262 0
380 HZ1 LYS262 0
381 HZ2 LYS262 0
382 HZ3 LYS262 0
392 NZ LYS263 0
393 HZ1 LYS263 0
394 HZ2 LYS263 0
395 HZ3 LYS263 0
467 NZ LYS271 1
468 HZ1 LYS271 1
469 HZ2 LYS271 1
470 HZ3 LYS271 1
498 NZ LYS274 0
499 HZ1 LYS274 0
500 HZ2 LYS274 0
501 HZ3 LYS274 0
510 OE1 GLU275 0
511 OE2 GLU275 0
519 OD1 ASP276 0
520 OD2 ASP276 0
547 OE1 GLU279 1
548 OE2 GLU279 1
565 OE1 GLU281 0
566 OE2 GLU281 0
575 OE1 GLU282 1
576 OE2 GLU282 1
607 NZ LYS285 1
608 HZ1 LYS285 1
609 HZ2 LYS285 1
610 HZ3 LYS285 1
619 OE1 GLU286 1
620 OE2 GLU286 1
659 NZ LYS291 1
660 HZ1 LYS291 1
661 HZ2 LYS291 0
662 HZ3 LYS291 1
671 OE1 GLU292 0
672 OE2 GLU292 0
691 NZ LYS294 0
692 HZ1 LYS294 0
693 HZ2 LYS294 0
694 HZ3 LYS294 0
 703 ND1 HIS295 0
704 HD1 HIS295 0
706 NE2 HIS295 0
707 HE2 HIS295 0
810 NE ARG307 0
811 HE ARG307 0
813 NH1 ARG307 0
814 HH11 ARG307 0
815 HH12 ARG307 0
816 NH2 ARG307 0
817 HH21 ARG307 0
818 HH22 ARG307 0
827 OE1 GLU308 0
828 OE2 GLU308 0
904 OE1 GLU316 1
905 OE2 GLU316 1
991 OD1 ASP325 0
992 OD2 ASP325 0
1024 NE ARG328 0
1025 HE ARG328 0
1027 NH1 ARG328 0
1028 HH11 ARG328 0
1029 HH12 ARG328 0
1030 NH2 ARG328 0
1031 HH21 ARG328 0
1032 HH22 ARG328 0
1041 OE1 GLU329 0
1042 OE2 GLU329 0
1069 NE ARG332 0
1070 HE ARG332 0
1072 NH1 ARG332 0
1073 HH11 ARG332 0
1074 HH12 ARG332 0
1075 NH2 ARG332 0
1076 HH21 ARG332 0
1077 HH22 ARG332 0
1098 OE1 GLU334 0
1099 OE2 GLU334 0
1254 OE1 GLU352 0
1255 OE2 GLU352 0
1287 OE1 GLU355 0
1288 OE2 GLU355 0
1298 NZ LYS356 0
1299 HZ1 LYS356 0
1300 HZ2 LYS356 0
1301 HZ3 LYS356 0
1311 NZ LYS357 0
1312 HZ1 LYS357 0
1313 HZ2 LYS357 0
1314 HZ3 LYS357 0
1355 ND1 HIS361 1
1356 HD1 HIS361 1
1358 NE2 HIS361 1
1359 HE2 HIS361 1
1368 NE ARG362 1
1369 HE ARG362 1
1371 NH1 ARG362 1
1372 HH11 ARG362 1
1373 HH12 ARG362 1
1374 NH2 ARG362 1
1375 HH21 ARG362 0
1376 HH22 ARG362 0
1384 OD1 ASP363 1
1385 OD2 ASP363 1
1415 NE ARG367 1
1416 HE ARG367 0
1418 NH1 ARG367 1
1419 HH11 ARG367 1
1420 HH12 ARG367 0
1421 NH2 ARG367 1
1422 HH21 ARG367 1
1423 HH22 ARG367 1
1472 OE1 GLU373 0
1473 OE2 GLU373 0
1493 ND1 HIS375 0
1494 HD1 HIS375 0
1496 NE2 HIS375 0
1497 HE2 HIS375 0
1524 NZ LYS378 1
1525 HZ1 LYS378 1
1526 HZ2 LYS378 1
1527 HZ3 LYS378 1
1549 OD1 ASP381 1
1550 OD2 ASP381 1
1593 NE ARG386 1
1594 HE ARG386 1
1596 NH1 ARG386 1
1597 HH11 ARG386 1
1598 HH12 ARG386 1
1599 NH2 ARG386 1
1600 HH21 ARG386 1
1601 HH22 ARG386 1
1641 OD1 ASP391 0
1642 OD2 ASP391 0
1689 ND1 HIS396 0
1690 HD1 HIS396 0
1692 NE2 HIS396 0
1693 HE2 HIS396 0
1720 NZ LYS400 0
1721 HZ1 LYS400 0
1722 HZ2 LYS400 0
1723 HZ3 LYS400 0
1761 NZ LYS404 0
1762 HZ1 LYS404 0
1763 HZ2 LYS404 0
1764 HZ3 LYS404 0
1811 OE1 GLU409 0
1812 OE2 GLU409 0
1870 NZ LYS415 0
1871 HZ1 LYS415 0
1872 HZ2 LYS415 0
1873 HZ3 LYS415 0
1912 NZ LYS419 0
1913 HZ1 LYS419 0
1914 HZ2 LYS419 0
1915 HZ3 LYS419 0
1931 OD1 ASP421 1
1932 OD2 ASP421 1
2030 OE1 GLU431 0
2031 OE2 GLU431 0
2141 OD1 ASP444 0
2142 OD2 ASP444 0
2202 OE1 GLU450 0
2203 OE2 GLU450 0
2230 OE1 GLU453 0
2231 OE2 GLU453 0
2241 NZ LYS454 0
2242 HZ1 LYS454 0
2243 HZ2 LYS454 0
2244 HZ3 LYS454 0
2252 OD1 ASP455 0
2253 OD2 ASP455 0
2276 NE ARG457 0
2277 HE ARG457 0
2279 NH1 ARG457 0
2280 HH11 ARG457 0
2281 HH12 ARG457 0
2282 NH2 ARG457 0
2283 HH21 ARG457 0
2284 HH22 ARG457 0
2302 OE1 GLU459 0
2303 OE2 GLU459 0
2312 NE ARG460 0
2313 HE ARG460 0
2315 NH1 ARG460 0
2316 HH11 ARG460 0
2317 HH12 ARG460 0
2318 NH2 ARG460 0
2319 HH21 ARG460 0
2320 HH22 ARG460 0
2336 OE1 GLU462 0
2337 OE2 GLU462 0
2365 OE1 GLU466 0
2366 OE2 GLU466 0
2376 NZ LYS467 0
2377 HZ1 LYS467 0
2378 HZ2 LYS467 0
2379 HZ3 LYS467 0
2410 OE1 GLU470 0
2411 OE2 GLU470 0
2438 NE ARG473 0
2439 HE ARG473 0
2441 NH1 ARG473 0
2442 HH11 ARG473 0
2443 HH12 ARG473 0
2444 NH2 ARG473 0
2445 HH21 ARG473 0
2446 HH22 ARG473 0
2537 OD1 ASP482 0
2538 OD2 ASP482 0
2547 NE ARG483 0
2548 HE ARG483 0
2550 NH1 ARG483 0
2551 HH11 ARG483 0
2552 HH12 ARG483 0
2553 NH2 ARG483 0
2554 HH21 ARG483 0
 2555 HH22 ARG483 0
2597 OE1 GLU488 0
2598 OE2 GLU488 0
2616 ND1 HIS490 0
2617 HD1 HIS490 0
2619 NE2 HIS490 0
2620 HE2 HIS490 0
2659 OE1 GLU494 0
2660 OE2 GLU494 0

Atom type assignment for partial score term CHEMPLP-PLP:

DONOR(349):
N( 1, N.4, MET225)[ch] N( 12, N.am, ASP226) N( 28, N.am,
SER228) N( 36, N.am, SER229) N( 51, N.am, ASN231)
ND2( 58, N.am, ASN231) N( 62, N.am, TYR232) N( 76, N.am,
ASP233)
N( 85, N.am, LYS234) NZ( 94, N.4, LYS234)[ch] N( 98, N.am,
TRP235) NE1( 109,N.pl3, TRP235) N( 114, N.am, GLU236)
N( 124, N.am, MET237) N( 133, N.am, GLU238) N( 143, N.am, ARG239)

NE( 151,N.pl3, ARG239)[ch] NH1( 154,N.pl3, ARG239)[ch] NH2( 157,N.pl3,

ARG239)[ch] N( 160, N.am, THR240) N( 169, N.am, ASP241)
N( 178, N.am, ILE242) N( 187, N.am, THR243) N( 196, N.am, MET244)

N( 205, N.am, LYS245) NZ( 214, N.4, LYS245)[ch] N( 218, N.am,

HIS246) ND1( 226,N.pl3, HIS246)[ch] NE2( 229,N.pl3, HIS246)[ch]
N( 231, N.am, LYS247) NZ( 240, N.4, LYS247)[ch] N( 244, N.am, LEU248)

N( 253, N.am, GLY249) N( 258, N.am, GLY250) N( 263, N.am,

GLY251) N( 268, N.am, GLN252) NE2( 276, N.am, GLN252)
N( 280, N.am, TYR253) N( 294, N.am, GLY254) N( 299, N.am, GLU255)

N( 309, N.am, VAL256) N( 317, N.am, TYR257) N( 331, N.am,

GLU258) N( 341, N.am, GLY259) N( 346, N.am, VAL260)
N( 354, N.am, TRP261) NE1( 365,N.pl3, TRP261) N( 370, N.am, LYS262)

NZ( 379, N.4, LYS262)[ch] N( 383, N.am, LYS263) NZ( 392, N.4,
LYS263)[ch] N( 396, N.am, TYR264) N( 410, N.am, SER265)
N( 418, N.am, LEU266) N( 427, N.am, THR267) N( 436, N.am, VAL268)

N( 444, N.am, ALA269) N( 450, N.am, VAL270) N( 458, N.am,

LYS271) NZ( 467, N.4, LYS271)[ch] N( 471, N.am, THR272)
N( 480, N.am, LEU273) N( 489, N.am, LYS274) NZ( 498, N.4, LYS274)
[ch]
N( 502, N.am, GLU275) N( 512, N.am, ASP276) N( 521, N.am,
THR277) N( 530, N.am, MET278) N( 539, N.am, GLU279)
N( 549, N.am, VAL280) N( 557, N.am, GLU281) N( 567, N.am, GLU282)

N( 577, N.am, PHE283) N( 589, N.am, LEU284) N( 598, N.am,

LYS285) NZ( 607, N.4, LYS285)[ch] N( 611, N.am, GLU286)
N( 621, N.am, ALA287) N( 627, N.am, ALA288) N( 633, N.am, VAL289)

N( 641, N.am, MET290) N( 650, N.am, LYS291) NZ( 659, N.4,

LYS291)[ch] N( 663, N.am, GLU292) N( 673, N.am, ILE293)
N( 682, N.am, LYS294) NZ( 691, N.4, LYS294)[ch] N( 695, N.am, HIS295)

ND1( 703,N.pl3, HIS295)[ch] NE2( 706,N.pl3, HIS295)[ch] N( 715, N.am,

ASN297) ND2( 722, N.am, ASN297) N( 726, N.am, LEU298)
N( 735, N.am, VAL299) N( 743, N.am, GLN300) NE2( 751, N.am, GLN300)

N( 755, N.am, LEU301) N( 764, N.am, LEU302) N( 773, N.am,

GLY303) N( 778, N.am, VAL304) N( 786, N.am, CYS305)
N( 793, N.am, THR306) N( 802, N.am, ARG307) NE( 810,N.pl3, ARG307)
[ch]
NH1( 813,N.pl3, ARG307)[ch] NH2( 816,N.pl3, ARG307)[ch] N( 819, N.am,
GLU308) N( 843, N.am, PHE311) N( 855, N.am, TYR312)
N( 869, N.am, ILE313) N( 878, N.am, ILE314) N( 887, N.am, THR315)

N( 896, N.am, GLU316) N( 906, N.am, PHE317) N( 918, N.am,

MET318) N( 927, N.am, THR319) N( 936, N.am, TYR320)
N( 950, N.am, GLY321) N( 955, N.am, ASN322) ND2( 962, N.am, ASN322)

N( 966, N.am, LEU323) N( 975, N.am, LEU324) N( 984, N.am,

ASP325) N( 993, N.am, TYR326) N(1007, N.am, LEU327)
N(1016, N.am, ARG328) NE(1024,N.pl3, ARG328)[ch] NH1(1027,N.pl3, ARG328)
[ch]
NH2(1030,N.pl3, ARG328)[ch] N(1033, N.am, GLU329) N(1043, N.am,
CYS330) N(1050, N.am, ASN331) ND2(1057, N.am, ASN331)
N(1061, N.am, ARG332) NE(1069,N.pl3, ARG332)[ch] NH1(1072,N.pl3, ARG332)
[ch]
NH2(1075,N.pl3, ARG332)[ch] N(1078, N.am, GLN333) NE2(1086, N.am,
GLN333) N(1090, N.am, GLU334) N(1100, N.am, VAL335)
N(1108, N.am, SER336) N(1116, N.am, ALA337) N(1122, N.am, VAL338)

N(1130, N.am, VAL339) N(1138, N.am, LEU340) N(1147, N.am,

LEU341) N(1156, N.am, TYR342) N(1170, N.am, MET343)
N(1179, N.am, ALA344) N(1185, N.am, THR345) N(1194, N.am, GLN346)

NE2(1202, N.am, GLN346) N(1206, N.am, ILE347) N(1215, N.am,

SER348) N(1223, N.am, SER349) N(1231, N.am, ALA350)
N(1237, N.am, MET351) N(1246, N.am, GLU352) N(1256, N.am, TYR353)

N(1270, N.am, LEU354) N(1279, N.am, GLU355) N(1289, N.am,

LYS356) NZ(1298, N.4, LYS356)[ch] N(1302, N.am, LYS357)
NZ(1311, N.4, LYS357)[ch] N(1315, N.am, ASN358) ND2(1322, N.am,
ASN358)
N(1326, N.am, PHE359) N(1338, N.am, ILE360) N(1347, N.am,
HIS361) ND1(1355,N.pl3, HIS361)[ch] NE2(1358,N.pl3, HIS361)[ch]
N(1360, N.am, ARG362) NE(1368,N.pl3, ARG362)[ch] NH1(1371,N.pl3, ARG362)
[ch]
NH2(1374,N.pl3, ARG362)[ch] N(1377, N.am, ASP363) N(1386, N.am,
LEU364) N(1395, N.am, ALA365) N(1401, N.am, ALA366)
N(1407, N.am, ARG367) NE(1415,N.pl3, ARG367)[ch] NH1(1418,N.pl3, ARG367)
[ch]
NH2(1421,N.pl3, ARG367)[ch] N(1424, N.am, ASN368) ND2(1431, N.am,
ASN368) N(1435, N.am, CYS369) N(1442, N.am, LEU370)
N(1451, N.am, VAL371) N(1459, N.am, GLY372) N(1464, N.am, GLU373)

N(1474, N.am, ASN374) ND2(1481, N.am, ASN374) N(1485, N.am,

HIS375) ND1(1493,N.pl3, HIS375)[ch] NE2(1496,N.pl3, HIS375)[ch]
N(1498, N.am, LEU376) N(1507, N.am, VAL377) N(1515, N.am, LYS378)

NZ(1524, N.4, LYS378)[ch] N(1528, N.am, VAL379) N(1536, N.am,

ALA380) N(1542, N.am, ASP381) N(1551, N.am, PHE382)
N(1563, N.am, GLY383) N(1568, N.am, LEU384) N(1577, N.am, SER385)
 N(1585, N.am, ARG386) NE(1593,N.pl3, ARG386)[ch] NH1(1596,N.pl3,
ARG386)[ch] NH2(1599,N.pl3, ARG386)[ch] N(1602, N.am, LEU387)
N(1611, N.am, MET388) N(1620, N.am, THR389) N(1629, N.am, GLY390)

N(1634, N.am, ASP391) N(1643, N.am, THR392) N(1652, N.am,

TYR393) N(1666, N.am, THR394) N(1675, N.am, ALA395)
N(1681, N.am, HIS396) ND1(1689,N.pl3, HIS396)[ch] NE2(1692,N.pl3, HIS396)
[ch]
N(1694, N.am, ALA397) N(1700, N.am, GLY398) N(1705, N.am,
ALA399) N(1711, N.am, LYS400) NZ(1720, N.4, LYS400)[ch]
N(1724, N.am, PHE401) N(1743, N.am, ILE403) N(1752, N.am, LYS404)

NZ(1761, N.4, LYS404)[ch] N(1765, N.am, TRP405) NE1(1776,N.pl3,

TRP405) N(1781, N.am, THR406) N(1790, N.am, ALA407)
N(1803, N.am, GLU409) N(1813, N.am, SER410) N(1821, N.am, LEU411)

N(1830, N.am, ALA412) N(1836, N.am, TYR413) N(1850, N.am,

ASN414) ND2(1857, N.am, ASN414) N(1861, N.am, LYS415)
NZ(1870, N.4, LYS415)[ch] N(1874, N.am, PHE416) N(1886, N.am,
SER417)
N(1894, N.am, ILE418) N(1903, N.am, LYS419) NZ(1912, N.4,
LYS419)[ch] N(1916, N.am, SER420) N(1924, N.am, ASP421)
N(1933, N.am, VAL422) N(1941, N.am, TRP423) NE1(1952,N.pl3, TRP423)

N(1957, N.am, ALA424) N(1963, N.am, PHE425) N(1975, N.am,

GLY426) N(1980, N.am, VAL427) N(1988, N.am, LEU428)
N(1997, N.am, LEU429) N(2006, N.am, TRP430) NE1(2017,N.pl3, TRP430)

N(2022, N.am, GLU431) N(2032, N.am, ILE432) N(2041, N.am,

ALA433) N(2047, N.am, THR434) N(2056, N.am, TYR435)
N(2070, N.am, GLY436) N(2075, N.am, MET437) N(2084, N.am, SER438)

N(2099, N.am, TYR440) N(2120, N.am, GLY442) N(2125, N.am,

ILE443) N(2134, N.am, ASP444) N(2143, N.am, LEU445)
N(2152, N.am, SER446) N(2160, N.am, GLN447) NE2(2168, N.am, GLN447)

N(2172, N.am, VAL448) N(2180, N.am, TYR449) N(2194, N.am,

GLU450) N(2204, N.am, LEU451) N(2213, N.am, LEU452)
N(2222, N.am, GLU453) N(2232, N.am, LYS454) NZ(2241, N.4, LYS454)
[ch]
N(2245, N.am, ASP455) N(2254, N.am, TYR456) N(2268, N.am,
ARG457) NE(2276,N.pl3, ARG457)[ch] NH1(2279,N.pl3, ARG457)[ch]
NH2(2282,N.pl3, ARG457)[ch] N(2285, N.am, MET458) N(2294, N.am,
GLU459)
N(2304, N.am, ARG460) NE(2312,N.pl3, ARG460)[ch] NH1(2315,N.pl3,
ARG460)[ch] NH2(2318,N.pl3, ARG460)[ch] N(2328, N.am, GLU462)
N(2338, N.am, GLY463) N(2343, N.am, CYS464) N(2357, N.am, GLU466)

N(2367, N.am, LYS467) NZ(2376, N.4, LYS467)[ch] N(2380, N.am,

VAL468) N(2388, N.am, TYR469) N(2402, N.am, GLU470)
N(2412, N.am, LEU471) N(2421, N.am, MET472) N(2430, N.am, ARG473)

NE(2438,N.pl3, ARG473)[ch] NH1(2441,N.pl3, ARG473)[ch] NH2(2444,N.pl3,

ARG473)[ch] N(2447, N.am, ALA474) N(2453, N.am, CYS475)
N(2460, N.am, TRP476) NE1(2471,N.pl3, TRP476) N(2476, N.am, GLN477)

NE2(2484, N.am, GLN477) N(2488, N.am, TRP478) NE1(2499,N.pl3,

TRP478) N(2504, N.am, ASN479) ND2(2511, N.am, ASN479)
N(2522, N.am, SER481) N(2530, N.am, ASP482) N(2539, N.am, ARG483)
 NE(2547,N.pl3, ARG483)[ch] NH1(2550,N.pl3, ARG483)[ch] NH2(2553,N.pl3,
ARG483)[ch] N(2563, N.am, SER485) N(2571, N.am, PHE486)
N(2583, N.am, ALA487) N(2589, N.am, GLU488) N(2599, N.am, ILE489)

N(2608, N.am, HIS490) ND1(2616,N.pl3, HIS490)[ch] NE2(2619,N.pl3,

HIS490)[ch] N(2621, N.am, GLN491) NE2(2629, N.am, GLN491)
N(2633, N.am, ALA492) N(2639, N.am, PHE493) N(2651, N.am, GLU494)

N(2661, N.am, THR495) N(2670, N.am, MET496) N(2679, N.am,

PHE497) N(2691, N.am, GLN498) NE2(2699, N.am, GLN498)

ACCEPTOR(369):
O( 7, O.2, MET225) O( 16, O.2, ASP226) OD1( 19,O.co2,
ASP226)[ch] OD2( 20,O.co2, ASP226)[ch] O( 24, O.2, PRO227)
O( 32, O.2, SER228) O( 40, O.2, SER229) O( 47, O.2, PRO230)

O( 55, O.2, ASN231) OD1( 61, O.2, ASN231) O( 66, O.2,

TYR232) O( 80, O.2, ASP233) OD1( 83,O.co2, ASP233)[ch]
OD2( 84,O.co2, ASP233)[ch] O( 89, O.2, LYS234) O( 102, O.2,
TRP235)
O( 118, O.2, GLU236) OE1( 122,O.co2, GLU236)[ch] OE2( 123,O.co2,
GLU236)[ch] O( 128, O.2, MET237) O( 137, O.2, GLU238)
OE1( 141,O.co2, GLU238)[ch] OE2( 142,O.co2, GLU238)[ch] O( 147, O.2,
ARG239)
O( 164, O.2, THR240) O( 173, O.2, ASP241) OD1( 176,O.co2,
ASP241)[ch] OD2( 177,O.co2, ASP241)[ch] O( 182, O.2, ILE242)
O( 191, O.2, THR243) O( 200, O.2, MET244) O( 209, O.2, LYS245)

O( 222, O.2, HIS246) O( 235, O.2, LYS247) O( 248, O.2,

LEU248) O( 257, O.2, GLY249) O( 262, O.2, GLY250)
O( 267, O.2, GLY251) O( 272, O.2, GLN252) OE1( 279, O.2, GLN252)

O( 284, O.2, TYR253) O( 298, O.2, GLY254) O( 303, O.2,

GLU255) OE1( 307,O.co2, GLU255)[ch] OE2( 308,O.co2, GLU255)[ch]
O( 313, O.2, VAL256) O( 321, O.2, TYR257) O( 335, O.2, GLU258)

OE1( 339,O.co2, GLU258)[ch] OE2( 340,O.co2, GLU258)[ch] O( 345, O.2,

GLY259) O( 350, O.2, VAL260) O( 358, O.2, TRP261)
O( 374, O.2, LYS262) O( 387, O.2, LYS263) O( 400, O.2, TYR264)

O( 414, O.2, SER265) O( 422, O.2, LEU266) O( 431, O.2,

THR267) O( 440, O.2, VAL268) O( 448, O.2, ALA269)
O( 454, O.2, VAL270) O( 462, O.2, LYS271) O( 475, O.2, THR272)

O( 484, O.2, LEU273) O( 493, O.2, LYS274) O( 506, O.2,

GLU275) OE1( 510,O.co2, GLU275)[ch] OE2( 511,O.co2, GLU275)[ch]
O( 516, O.2, ASP276) OD1( 519,O.co2, ASP276)[ch] OD2( 520,O.co2, ASP276)
[ch]
O( 525, O.2, THR277) O( 534, O.2, MET278) O( 543, O.2,
GLU279) OE1( 547,O.co2, GLU279)[ch] OE2( 548,O.co2, GLU279)[ch]
O( 553, O.2, VAL280) O( 561, O.2, GLU281) OE1( 565,O.co2, GLU281)
[ch]
OE2( 566,O.co2, GLU281)[ch] O( 571, O.2, GLU282) OE1( 575,O.co2,
GLU282)[ch] OE2( 576,O.co2, GLU282)[ch] O( 581, O.2, PHE283)
O( 593, O.2, LEU284) O( 602, O.2, LYS285) O( 615, O.2, GLU286)

OE1( 619,O.co2, GLU286)[ch] OE2( 620,O.co2, GLU286)[ch] O( 625, O.2,

ALA287) O( 631, O.2, ALA288) O( 637, O.2, VAL289)
O( 645, O.2, MET290) O( 654, O.2, LYS291) O( 667, O.2, GLU292)

OE1( 671,O.co2, GLU292)[ch] OE2( 672,O.co2, GLU292)[ch] O( 677, O.2,

ILE293) O( 686, O.2, LYS294) O( 699, O.2, HIS295)
O( 711, O.2, PRO296) O( 719, O.2, ASN297) OD1( 725, O.2, ASN297)

O( 730, O.2, LEU298) O( 739, O.2, VAL299) O( 747, O.2,

GLN300) OE1( 754, O.2, GLN300) O( 759, O.2, LEU301)
O( 768, O.2, LEU302) O( 777, O.2, GLY303) O( 782, O.2, VAL304)

O( 790, O.2, CYS305) O( 797, O.2, THR306) O( 806, O.2,

ARG307) O( 823, O.2, GLU308) OE1( 827,O.co2, GLU308)[ch]
OE2( 828,O.co2, GLU308)[ch] O( 832, O.2, PRO309) O( 839, O.2,
PRO310)
O( 847, O.2, PHE311) O( 859, O.2, TYR312) O( 873, O.2,
ILE313) O( 882, O.2, ILE314) O( 891, O.2, THR315)
O( 900, O.2, GLU316) OE1( 904,O.co2, GLU316)[ch] OE2( 905,O.co2, GLU316)
[ch]
O( 910, O.2, PHE317) O( 922, O.2, MET318) O( 931, O.2,
THR319) O( 940, O.2, TYR320) O( 954, O.2, GLY321)
O( 959, O.2, ASN322) OD1( 965, O.2, ASN322) O( 970, O.2, LEU323)

O( 979, O.2, LEU324) O( 988, O.2, ASP325) OD1( 991,O.co2,

ASP325)[ch] OD2( 992,O.co2, ASP325)[ch] O( 997, O.2, TYR326)
O(1011, O.2, LEU327) O(1020, O.2, ARG328) O(1037, O.2, GLU329)

OE1(1041,O.co2, GLU329)[ch] OE2(1042,O.co2, GLU329)[ch] O(1047, O.2,

CYS330) O(1054, O.2, ASN331) OD1(1060, O.2, ASN331)
O(1065, O.2, ARG332) O(1082, O.2, GLN333) OE1(1089, O.2, GLN333)

O(1094, O.2, GLU334) OE1(1098,O.co2, GLU334)[ch] OE2(1099,O.co2,

GLU334)[ch] O(1104, O.2, VAL335) O(1112, O.2, SER336)
O(1120, O.2, ALA337) O(1126, O.2, VAL338) O(1134, O.2, VAL339)

O(1142, O.2, LEU340) O(1151, O.2, LEU341) O(1160, O.2,

TYR342) O(1174, O.2, MET343) O(1183, O.2, ALA344)
O(1189, O.2, THR345) O(1198, O.2, GLN346) OE1(1205, O.2, GLN346)

O(1210, O.2, ILE347) O(1219, O.2, SER348) O(1227, O.2,

SER349) O(1235, O.2, ALA350) O(1241, O.2, MET351)
O(1250, O.2, GLU352) OE1(1254,O.co2, GLU352)[ch] OE2(1255,O.co2, GLU352)
[ch]
O(1260, O.2, TYR353) O(1274, O.2, LEU354) O(1283, O.2,
GLU355) OE1(1287,O.co2, GLU355)[ch] OE2(1288,O.co2, GLU355)[ch]
O(1293, O.2, LYS356) O(1306, O.2, LYS357) O(1319, O.2, ASN358)

OD1(1325, O.2, ASN358) O(1330, O.2, PHE359) O(1342, O.2,

ILE360) O(1351, O.2, HIS361) O(1364, O.2, ARG362)
O(1381, O.2, ASP363) OD1(1384,O.co2, ASP363)[ch] OD2(1385,O.co2, ASP363)
[ch]
O(1390, O.2, LEU364) O(1399, O.2, ALA365) O(1405, O.2,
ALA366) O(1411, O.2, ARG367) O(1428, O.2, ASN368)
OD1(1434, O.2, ASN368) O(1439, O.2, CYS369) O(1446, O.2,
LEU370)
O(1455, O.2, VAL371) O(1463, O.2, GLY372) O(1468, O.2,
GLU373) OE1(1472,O.co2, GLU373)[ch] OE2(1473,O.co2, GLU373)[ch]
O(1478, O.2, ASN374) OD1(1484, O.2, ASN374) O(1489, O.2, HIS375)

O(1502, O.2, LEU376) O(1511, O.2, VAL377) O(1519, O.2,

LYS378) O(1532, O.2, VAL379) O(1540, O.2, ALA380)
O(1546, O.2, ASP381) OD1(1549,O.co2, ASP381)[ch] OD2(1550,O.co2, ASP381)
[ch]
O(1555, O.2, PHE382) O(1567, O.2, GLY383) O(1572, O.2,
LEU384) O(1581, O.2, SER385) O(1589, O.2, ARG386)
O(1606, O.2, LEU387) O(1615, O.2, MET388) O(1624, O.2, THR389)

O(1633, O.2, GLY390) O(1638, O.2, ASP391) OD1(1641,O.co2,

ASP391)[ch] OD2(1642,O.co2, ASP391)[ch] O(1647, O.2, THR392)
O(1656, O.2, TYR393) O(1670, O.2, THR394) O(1679, O.2, ALA395)

O(1685, O.2, HIS396) O(1698, O.2, ALA397) O(1704, O.2,

GLY398) O(1709, O.2, ALA399) O(1715, O.2, LYS400)
O(1728, O.2, PHE401) O(1739, O.2, PRO402) O(1747, O.2, ILE403)

O(1756, O.2, LYS404) O(1769, O.2, TRP405) O(1785, O.2,

THR406) O(1794, O.2, ALA407) O(1799, O.2, PRO408)
O(1807, O.2, GLU409) OE1(1811,O.co2, GLU409)[ch] OE2(1812,O.co2, GLU409)
[ch]
O(1817, O.2, SER410) O(1825, O.2, LEU411) O(1834, O.2,
ALA412) O(1840, O.2, TYR413) O(1854, O.2, ASN414)
OD1(1860, O.2, ASN414) O(1865, O.2, LYS415) O(1878, O.2,
PHE416)
O(1890, O.2, SER417) O(1898, O.2, ILE418) O(1907, O.2,
LYS419) O(1920, O.2, SER420) O(1928, O.2, ASP421)
OD1(1931,O.co2, ASP421)[ch] OD2(1932,O.co2, ASP421)[ch] O(1937, O.2,
VAL422)
O(1945, O.2, TRP423) O(1961, O.2, ALA424) O(1967, O.2,
PHE425) O(1979, O.2, GLY426) O(1984, O.2, VAL427)
O(1992, O.2, LEU428) O(2001, O.2, LEU429) O(2010, O.2, TRP430)

O(2026, O.2, GLU431) OE1(2030,O.co2, GLU431)[ch] OE2(2031,O.co2,

GLU431)[ch] O(2036, O.2, ILE432) O(2045, O.2, ALA433)
O(2051, O.2, THR434) O(2060, O.2, TYR435) O(2074, O.2, GLY436)

O(2079, O.2, MET437) O(2088, O.2, SER438) O(2095, O.2,

PRO439) O(2103, O.2, TYR440) O(2116, O.2, PRO441)
O(2124, O.2, GLY442) O(2129, O.2, ILE443) O(2138, O.2, ASP444)

OD1(2141,O.co2, ASP444)[ch] OD2(2142,O.co2, ASP444)[ch] O(2147, O.2,

LEU445) O(2156, O.2, SER446) O(2164, O.2, GLN447)
OE1(2171, O.2, GLN447) O(2176, O.2, VAL448) O(2184, O.2,
TYR449)
O(2198, O.2, GLU450) OE1(2202,O.co2, GLU450)[ch] OE2(2203,O.co2,
GLU450)[ch] O(2208, O.2, LEU451) O(2217, O.2, LEU452)
O(2226, O.2, GLU453) OE1(2230,O.co2, GLU453)[ch] OE2(2231,O.co2, GLU453)
[ch]
O(2236, O.2, LYS454) O(2249, O.2, ASP455) OD1(2252,O.co2,
ASP455)[ch] OD2(2253,O.co2, ASP455)[ch] O(2258, O.2, TYR456)
O(2272, O.2, ARG457) O(2289, O.2, MET458) O(2298, O.2, GLU459)

OE1(2302,O.co2, GLU459)[ch] OE2(2303,O.co2, GLU459)[ch] O(2308, O.2,

ARG460) O(2324, O.2, PRO461) O(2332, O.2, GLU462)
OE1(2336,O.co2, GLU462)[ch] OE2(2337,O.co2, GLU462)[ch] O(2342, O.2,
GLY463)
O(2347, O.2, CYS464) O(2353, O.2, PRO465) O(2361, O.2,
GLU466) OE1(2365,O.co2, GLU466)[ch] OE2(2366,O.co2, GLU466)[ch]
O(2371, O.2, LYS467) O(2384, O.2, VAL468) O(2392, O.2, TYR469)
 O(2406, O.2, GLU470) OE1(2410,O.co2, GLU470)[ch] OE2(2411,O.co2,
GLU470)[ch] O(2416, O.2, LEU471) O(2425, O.2, MET472)
O(2434, O.2, ARG473) O(2451, O.2, ALA474) O(2457, O.2, CYS475)

O(2464, O.2, TRP476) O(2480, O.2, GLN477) OE1(2487, O.2,

GLN477) O(2492, O.2, TRP478) O(2508, O.2, ASN479)
OD1(2514, O.2, ASN479) O(2518, O.2, PRO480) O(2526, O.2,
SER481)
O(2534, O.2, ASP482) OD1(2537,O.co2, ASP482)[ch] OD2(2538,O.co2,
ASP482)[ch] O(2543, O.2, ARG483) O(2559, O.2, PRO484)
O(2567, O.2, SER485) O(2575, O.2, PHE486) O(2587, O.2, ALA487)

O(2593, O.2, GLU488) OE1(2597,O.co2, GLU488)[ch] OE2(2598,O.co2,

GLU488)[ch] O(2603, O.2, ILE489) O(2612, O.2, HIS490)
O(2625, O.2, GLN491) OE1(2632, O.2, GLN491) O(2637, O.2, ALA492)

O(2643, O.2, PHE493) O(2655, O.2, GLU494) OE1(2659,O.co2,

GLU494)[ch] OE2(2660,O.co2, GLU494)[ch] O(2665, O.2, THR495)
O(2674, O.2, MET496) O(2683, O.2, PHE497) O(2695, O.2, GLN498)

OE1(2702, O.2, GLN498)

DONACC(45):
OG( 34, O.3, SER228) OG( 42, O.3, SER229) OH( 74, O.3,
TYR232) OG1( 167, O.3, THR240) OG1( 194, O.3, THR243)
OH( 292, O.3, TYR253) OH( 329, O.3, TYR257) OH( 408, O.3,
TYR264)
OG( 416, O.3, SER265) OG1( 434, O.3, THR267) OG1( 478, O.3,
THR272) OG1( 528, O.3, THR277) OG1( 800, O.3, THR306)
OH( 867, O.3, TYR312) OG1( 894, O.3, THR315) OG1( 934, O.3,
THR319)
OH( 948, O.3, TYR320) OH(1005, O.3, TYR326) OG(1114, O.3,
SER336) OH(1168, O.3, TYR342) OG1(1192, O.3, THR345)
OG(1221, O.3, SER348) OG(1229, O.3, SER349) OH(1268, O.3,
TYR353)
OG(1583, O.3, SER385) OG1(1627, O.3, THR389) OG1(1650, O.3,
THR392) OH(1664, O.3, TYR393) OG1(1673, O.3, THR394)
OG1(1788, O.3, THR406) OG(1819, O.3, SER410) OH(1848, O.3,
TYR413)
OG(1892, O.3, SER417) OG(1922, O.3, SER420) OG1(2054, O.3,
THR434) OH(2068, O.3, TYR435) OG(2090, O.3, SER438)
OH(2111, O.3, TYR440) OG(2158, O.3, SER446) OH(2192, O.3,
TYR449)
OH(2266, O.3, TYR456) OH(2400, O.3, TYR469) OG(2528, O.3,
SER481) OG(2569, O.3, SER485) OG1(2668, O.3, THR495)

NONPOLAR(1466):
CA( 5, C.3, MET225) C( 6, C.2, MET225) CB( 8, C.3,
MET225) CG( 9, C.3, MET225) SD( 10, S.3, MET225)
CE( 11, C.3, MET225) CA( 14, C.3, ASP226) C( 15, C.2,
ASP226)
CB( 17, C.3, ASP226) CG( 18, C.2, ASP226) N( 21, N.am,
PRO227) CA( 22, C.3, PRO227) C( 23, C.2, PRO227)
CB( 25, C.3, PRO227) CG( 26, C.3, PRO227) CD( 27, C.3,
PRO227)
CA( 30, C.3, SER228) C( 31, C.2, SER228) CB( 33, C.3,
SER228) CA( 38, C.3, SER229) C( 39, C.2, SER229)
CB( 41, C.3, SER229) N( 44, N.am, PRO230) CA( 45, C.3,
PRO230)
 C( 46, C.2, PRO230) CB( 48, C.3, PRO230) CG( 49, C.3,
PRO230) CD( 50, C.3, PRO230) CA( 53, C.3, ASN231)
C( 54, C.2, ASN231) CB( 56, C.3, ASN231) CG( 57, C.2, ASN231)

CA( 64, C.3, TYR232) C( 65, C.2, TYR232) CB( 67, C.3,
TYR232) CG( 68, C.ar, TYR232) CD1( 69, C.ar, TYR232)
CD2( 70, C.ar, TYR232) CE1( 71, C.ar, TYR232) CE2( 72, C.ar,
TYR232)
CZ( 73, C.ar, TYR232) CA( 78, C.3, ASP233) C( 79, C.2,
ASP233) CB( 81, C.3, ASP233) CG( 82, C.2, ASP233)
CA( 87, C.3, LYS234) C( 88, C.2, LYS234) CB( 90, C.3,
LYS234)
CG( 91, C.3, LYS234) CD( 92, C.3, LYS234) CE( 93, C.3,
LYS234) CA( 100, C.3, TRP235) C( 101, C.2, TRP235)
CB( 103, C.3, TRP235) CG( 104, C.2, TRP235) CD1( 105, C.2,
TRP235)
CD2( 106, C.2, TRP235) CE2( 107, C.2, TRP235) CE3( 108, C.2,
TRP235) CZ2( 111, C.2, TRP235) CZ3( 112, C.2, TRP235)
CH2( 113, C.2, TRP235) CA( 116, C.3, GLU236) C( 117, C.2,
GLU236)
CB( 119, C.3, GLU236) CG( 120, C.3, GLU236) CD( 121, C.2,
GLU236) CA( 126, C.3, MET237) C( 127, C.2, MET237)
CB( 129, C.3, MET237) CG( 130, C.3, MET237) SD( 131, S.3,
MET237)
CE( 132, C.3, MET237) CA( 135, C.3, GLU238) C( 136, C.2,
GLU238) CB( 138, C.3, GLU238) CG( 139, C.3, GLU238)
CD( 140, C.2, GLU238) CA( 145, C.3, ARG239) C( 146, C.2,
ARG239)
CB( 148, C.3, ARG239) CG( 149, C.3, ARG239) CD( 150, C.3,
ARG239) CZ( 153,C.cat, ARG239) CA( 162, C.3, THR240)
C( 163, C.2, THR240) CB( 165, C.3, THR240) CG2( 166, C.3, THR240)

CA( 171, C.3, ASP241) C( 172, C.2, ASP241) CB( 174, C.3,
ASP241) CG( 175, C.2, ASP241) CA( 180, C.3, ILE242)
C( 181, C.2, ILE242) CB( 183, C.3, ILE242) CG1( 184, C.3, ILE242)

CG2( 185, C.3, ILE242) CD1( 186, C.3, ILE242) CA( 189, C.3,
THR243) C( 190, C.2, THR243) CB( 192, C.3, THR243)
CG2( 193, C.3, THR243) CA( 198, C.3, MET244) C( 199, C.2,
MET244)
CB( 201, C.3, MET244) CG( 202, C.3, MET244) SD( 203, S.3,
MET244) CE( 204, C.3, MET244) CA( 207, C.3, LYS245)
C( 208, C.2, LYS245) CB( 210, C.3, LYS245) CG( 211, C.3, LYS245)

CD( 212, C.3, LYS245) CE( 213, C.3, LYS245) CA( 220, C.3,
HIS246) C( 221, C.2, HIS246) CB( 223, C.3, HIS246)
CG( 224, C.2, HIS246) CD2( 225, C.2, HIS246) CE1( 228, C.2,
HIS246)
CA( 233, C.3, LYS247) C( 234, C.2, LYS247) CB( 236, C.3,
LYS247) CG( 237, C.3, LYS247) CD( 238, C.3, LYS247)
CE( 239, C.3, LYS247) CA( 246, C.3, LEU248) C( 247, C.2,
LEU248)
CB( 249, C.3, LEU248) CG( 250, C.3, LEU248) CD1( 251, C.3,
LEU248) CD2( 252, C.3, LEU248) CA( 255, C.3, GLY249)
C( 256, C.2, GLY249) CA( 260, C.3, GLY250) C( 261, C.2, GLY250)

CA( 265, C.3, GLY251) C( 266, C.2, GLY251) CA( 270, C.3,
GLN252) C( 271, C.2, GLN252) CB( 273, C.3, GLN252)
CG( 274, C.3, GLN252) CD( 275, C.2, GLN252) CA( 282, C.3,
TYR253)
C( 283, C.2, TYR253) CB( 285, C.3, TYR253) CG( 286, C.ar,
TYR253) CD1( 287, C.ar, TYR253) CD2( 288, C.ar, TYR253)
CE1( 289, C.ar, TYR253) CE2( 290, C.ar, TYR253) CZ( 291, C.ar,
TYR253)
CA( 296, C.3, GLY254) C( 297, C.2, GLY254) CA( 301, C.3,
GLU255) C( 302, C.2, GLU255) CB( 304, C.3, GLU255)
CG( 305, C.3, GLU255) CD( 306, C.2, GLU255) CA( 311, C.3,
VAL256)
C( 312, C.2, VAL256) CB( 314, C.3, VAL256) CG1( 315, C.3,
VAL256) CG2( 316, C.3, VAL256) CA( 319, C.3, TYR257)
C( 320, C.2, TYR257) CB( 322, C.3, TYR257) CG( 323, C.ar, TYR257)

CD1( 324, C.ar, TYR257) CD2( 325, C.ar, TYR257) CE1( 326, C.ar,
TYR257) CE2( 327, C.ar, TYR257) CZ( 328, C.ar, TYR257)
CA( 333, C.3, GLU258) C( 334, C.2, GLU258) CB( 336, C.3,
GLU258)
CG( 337, C.3, GLU258) CD( 338, C.2, GLU258) CA( 343, C.3,
GLY259) C( 344, C.2, GLY259) CA( 348, C.3, VAL260)
C( 349, C.2, VAL260) CB( 351, C.3, VAL260) CG1( 352, C.3, VAL260)

CG2( 353, C.3, VAL260) CA( 356, C.3, TRP261) C( 357, C.2,
TRP261) CB( 359, C.3, TRP261) CG( 360, C.2, TRP261)
CD1( 361, C.2, TRP261) CD2( 362, C.2, TRP261) CE2( 363, C.2,
TRP261)
CE3( 364, C.2, TRP261) CZ2( 367, C.2, TRP261) CZ3( 368, C.2,
TRP261) CH2( 369, C.2, TRP261) CA( 372, C.3, LYS262)
C( 373, C.2, LYS262) CB( 375, C.3, LYS262) CG( 376, C.3, LYS262)

CD( 377, C.3, LYS262) CE( 378, C.3, LYS262) CA( 385, C.3,
LYS263) C( 386, C.2, LYS263) CB( 388, C.3, LYS263)
CG( 389, C.3, LYS263) CD( 390, C.3, LYS263) CE( 391, C.3,
LYS263)
CA( 398, C.3, TYR264) C( 399, C.2, TYR264) CB( 401, C.3,
TYR264) CG( 402, C.ar, TYR264) CD1( 403, C.ar, TYR264)
CD2( 404, C.ar, TYR264) CE1( 405, C.ar, TYR264) CE2( 406, C.ar,
TYR264)
CZ( 407, C.ar, TYR264) CA( 412, C.3, SER265) C( 413, C.2,
SER265) CB( 415, C.3, SER265) CA( 420, C.3, LEU266)
C( 421, C.2, LEU266) CB( 423, C.3, LEU266) CG( 424, C.3, LEU266)

CD1( 425, C.3, LEU266) CD2( 426, C.3, LEU266) CA( 429, C.3,
THR267) C( 430, C.2, THR267) CB( 432, C.3, THR267)
CG2( 433, C.3, THR267) CA( 438, C.3, VAL268) C( 439, C.2,
VAL268)
CB( 441, C.3, VAL268) CG1( 442, C.3, VAL268) CG2( 443, C.3,
VAL268) CA( 446, C.3, ALA269) C( 447, C.2, ALA269)
CB( 449, C.3, ALA269) CA( 452, C.3, VAL270) C( 453, C.2,
VAL270)
CB( 455, C.3, VAL270) CG1( 456, C.3, VAL270) CG2( 457, C.3,
VAL270) CA( 460, C.3, LYS271) C( 461, C.2, LYS271)
CB( 463, C.3, LYS271) CG( 464, C.3, LYS271) CD( 465, C.3,
LYS271)
CE( 466, C.3, LYS271) CA( 473, C.3, THR272) C( 474, C.2,
THR272) CB( 476, C.3, THR272) CG2( 477, C.3, THR272)
CA( 482, C.3, LEU273) C( 483, C.2, LEU273) CB( 485, C.3,
LEU273)
CG( 486, C.3, LEU273) CD1( 487, C.3, LEU273) CD2( 488, C.3,
LEU273) CA( 491, C.3, LYS274) C( 492, C.2, LYS274)
CB( 494, C.3, LYS274) CG( 495, C.3, LYS274) CD( 496, C.3,
LYS274)
CE( 497, C.3, LYS274) CA( 504, C.3, GLU275) C( 505, C.2,
GLU275) CB( 507, C.3, GLU275) CG( 508, C.3, GLU275)
CD( 509, C.2, GLU275) CA( 514, C.3, ASP276) C( 515, C.2,
ASP276)
CB( 517, C.3, ASP276) CG( 518, C.2, ASP276) CA( 523, C.3,
THR277) C( 524, C.2, THR277) CB( 526, C.3, THR277)
CG2( 527, C.3, THR277) CA( 532, C.3, MET278) C( 533, C.2,
MET278)
CB( 535, C.3, MET278) CG( 536, C.3, MET278) SD( 537, S.3,
MET278) CE( 538, C.3, MET278) CA( 541, C.3, GLU279)
C( 542, C.2, GLU279) CB( 544, C.3, GLU279) CG( 545, C.3, GLU279)

CD( 546, C.2, GLU279) CA( 551, C.3, VAL280) C( 552, C.2,
VAL280) CB( 554, C.3, VAL280) CG1( 555, C.3, VAL280)
CG2( 556, C.3, VAL280) CA( 559, C.3, GLU281) C( 560, C.2,
GLU281)
CB( 562, C.3, GLU281) CG( 563, C.3, GLU281) CD( 564, C.2,
GLU281) CA( 569, C.3, GLU282) C( 570, C.2, GLU282)
CB( 572, C.3, GLU282) CG( 573, C.3, GLU282) CD( 574, C.2,
GLU282)
CA( 579, C.3, PHE283) C( 580, C.2, PHE283) CB( 582, C.3,
PHE283) CG( 583, C.ar, PHE283) CD1( 584, C.ar, PHE283)
CD2( 585, C.ar, PHE283) CE1( 586, C.ar, PHE283) CE2( 587, C.ar,
PHE283)
CZ( 588, C.ar, PHE283) CA( 591, C.3, LEU284) C( 592, C.2,
LEU284) CB( 594, C.3, LEU284) CG( 595, C.3, LEU284)
CD1( 596, C.3, LEU284) CD2( 597, C.3, LEU284) CA( 600, C.3,
LYS285)
C( 601, C.2, LYS285) CB( 603, C.3, LYS285) CG( 604, C.3,
LYS285) CD( 605, C.3, LYS285) CE( 606, C.3, LYS285)
CA( 613, C.3, GLU286) C( 614, C.2, GLU286) CB( 616, C.3,
GLU286)
CG( 617, C.3, GLU286) CD( 618, C.2, GLU286) CA( 623, C.3,
ALA287) C( 624, C.2, ALA287) CB( 626, C.3, ALA287)
CA( 629, C.3, ALA288) C( 630, C.2, ALA288) CB( 632, C.3,
ALA288)
CA( 635, C.3, VAL289) C( 636, C.2, VAL289) CB( 638, C.3,
VAL289) CG1( 639, C.3, VAL289) CG2( 640, C.3, VAL289)
CA( 643, C.3, MET290) C( 644, C.2, MET290) CB( 646, C.3,
MET290)
CG( 647, C.3, MET290) SD( 648, S.3, MET290) CE( 649, C.3,
MET290) CA( 652, C.3, LYS291) C( 653, C.2, LYS291)
CB( 655, C.3, LYS291) CG( 656, C.3, LYS291) CD( 657, C.3,
LYS291)
CE( 658, C.3, LYS291) CA( 665, C.3, GLU292) C( 666, C.2,
GLU292) CB( 668, C.3, GLU292) CG( 669, C.3, GLU292)
CD( 670, C.2, GLU292) CA( 675, C.3, ILE293) C( 676, C.2,
ILE293)
CB( 678, C.3, ILE293) CG1( 679, C.3, ILE293) CG2( 680, C.3,
ILE293) CD1( 681, C.3, ILE293) CA( 684, C.3, LYS294)
C( 685, C.2, LYS294) CB( 687, C.3, LYS294) CG( 688, C.3, LYS294)

CD( 689, C.3, LYS294) CE( 690, C.3, LYS294) CA( 697, C.3,
HIS295) C( 698, C.2, HIS295) CB( 700, C.3, HIS295)
CG( 701, C.2, HIS295) CD2( 702, C.2, HIS295) CE1( 705, C.2,
HIS295)
N( 708, N.am, PRO296) CA( 709, C.3, PRO296) C( 710, C.2,
PRO296) CB( 712, C.3, PRO296) CG( 713, C.3, PRO296)
CD( 714, C.3, PRO296) CA( 717, C.3, ASN297) C( 718, C.2,
ASN297)
CB( 720, C.3, ASN297) CG( 721, C.2, ASN297) CA( 728, C.3,
LEU298) C( 729, C.2, LEU298) CB( 731, C.3, LEU298)
CG( 732, C.3, LEU298) CD1( 733, C.3, LEU298) CD2( 734, C.3,
LEU298)
CA( 737, C.3, VAL299) C( 738, C.2, VAL299) CB( 740, C.3,
VAL299) CG1( 741, C.3, VAL299) CG2( 742, C.3, VAL299)
CA( 745, C.3, GLN300) C( 746, C.2, GLN300) CB( 748, C.3,
GLN300)
CG( 749, C.3, GLN300) CD( 750, C.2, GLN300) CA( 757, C.3,
LEU301) C( 758, C.2, LEU301) CB( 760, C.3, LEU301)
CG( 761, C.3, LEU301) CD1( 762, C.3, LEU301) CD2( 763, C.3,
LEU301)
CA( 766, C.3, LEU302) C( 767, C.2, LEU302) CB( 769, C.3,
LEU302) CG( 770, C.3, LEU302) CD1( 771, C.3, LEU302)
CD2( 772, C.3, LEU302) CA( 775, C.3, GLY303) C( 776, C.2,
GLY303)
CA( 780, C.3, VAL304) C( 781, C.2, VAL304) CB( 783, C.3,
VAL304) CG1( 784, C.3, VAL304) CG2( 785, C.3, VAL304)
CA( 788, C.3, CYS305) C( 789, C.2, CYS305) CB( 791, C.3,
CYS305)
SG( 792, S.3, CYS305) CA( 795, C.3, THR306) C( 796, C.2,
THR306) CB( 798, C.3, THR306) CG2( 799, C.3, THR306)
CA( 804, C.3, ARG307) C( 805, C.2, ARG307) CB( 807, C.3,
ARG307)
CG( 808, C.3, ARG307) CD( 809, C.3, ARG307) CZ( 812,C.cat,
ARG307) CA( 821, C.3, GLU308) C( 822, C.2, GLU308)
CB( 824, C.3, GLU308) CG( 825, C.3, GLU308) CD( 826, C.2,
GLU308)
N( 829, N.am, PRO309) CA( 830, C.3, PRO309) C( 831, C.2,
PRO309) CB( 833, C.3, PRO309) CG( 834, C.3, PRO309)
CD( 835, C.3, PRO309) N( 836, N.am, PRO310) CA( 837, C.3,
PRO310)
C( 838, C.2, PRO310) CB( 840, C.3, PRO310) CG( 841, C.3,
PRO310) CD( 842, C.3, PRO310) CA( 845, C.3, PHE311)
C( 846, C.2, PHE311) CB( 848, C.3, PHE311) CG( 849, C.ar, PHE311)

CD1( 850, C.ar, PHE311) CD2( 851, C.ar, PHE311) CE1( 852, C.ar,
PHE311) CE2( 853, C.ar, PHE311) CZ( 854, C.ar, PHE311)
CA( 857, C.3, TYR312) C( 858, C.2, TYR312) CB( 860, C.3,
TYR312)
CG( 861, C.ar, TYR312) CD1( 862, C.ar, TYR312) CD2( 863, C.ar,
TYR312) CE1( 864, C.ar, TYR312) CE2( 865, C.ar, TYR312)
CZ( 866, C.ar, TYR312) CA( 871, C.3, ILE313) C( 872, C.2,
ILE313)
CB( 874, C.3, ILE313) CG1( 875, C.3, ILE313) CG2( 876, C.3,
ILE313) CD1( 877, C.3, ILE313) CA( 880, C.3, ILE314)
C( 881, C.2, ILE314) CB( 883, C.3, ILE314) CG1( 884, C.3, ILE314)

CG2( 885, C.3, ILE314) CD1( 886, C.3, ILE314) CA( 889, C.3,
THR315) C( 890, C.2, THR315) CB( 892, C.3, THR315)
CG2( 893, C.3, THR315) CA( 898, C.3, GLU316) C( 899, C.2,
GLU316)
CB( 901, C.3, GLU316) CG( 902, C.3, GLU316) CD( 903, C.2,
GLU316) CA( 908, C.3, PHE317) C( 909, C.2, PHE317)
CB( 911, C.3, PHE317) CG( 912, C.ar, PHE317) CD1( 913, C.ar,
PHE317)
 CD2( 914, C.ar, PHE317) CE1( 915, C.ar, PHE317) CE2( 916, C.ar,
PHE317) CZ( 917, C.ar, PHE317) CA( 920, C.3, MET318)
C( 921, C.2, MET318) CB( 923, C.3, MET318) CG( 924, C.3, MET318)

SD( 925, S.3, MET318) CE( 926, C.3, MET318) CA( 929, C.3,
THR319) C( 930, C.2, THR319) CB( 932, C.3, THR319)
CG2( 933, C.3, THR319) CA( 938, C.3, TYR320) C( 939, C.2,
TYR320)
CB( 941, C.3, TYR320) CG( 942, C.ar, TYR320) CD1( 943, C.ar,
TYR320) CD2( 944, C.ar, TYR320) CE1( 945, C.ar, TYR320)
CE2( 946, C.ar, TYR320) CZ( 947, C.ar, TYR320) CA( 952, C.3,
GLY321)
C( 953, C.2, GLY321) CA( 957, C.3, ASN322) C( 958, C.2,
ASN322) CB( 960, C.3, ASN322) CG( 961, C.2, ASN322)
CA( 968, C.3, LEU323) C( 969, C.2, LEU323) CB( 971, C.3,
LEU323)
CG( 972, C.3, LEU323) CD1( 973, C.3, LEU323) CD2( 974, C.3,
LEU323) CA( 977, C.3, LEU324) C( 978, C.2, LEU324)
CB( 980, C.3, LEU324) CG( 981, C.3, LEU324) CD1( 982, C.3,
LEU324)
CD2( 983, C.3, LEU324) CA( 986, C.3, ASP325) C( 987, C.2,
ASP325) CB( 989, C.3, ASP325) CG( 990, C.2, ASP325)
CA( 995, C.3, TYR326) C( 996, C.2, TYR326) CB( 998, C.3,
TYR326)
CG( 999, C.ar, TYR326) CD1(1000, C.ar, TYR326) CD2(1001, C.ar,
TYR326) CE1(1002, C.ar, TYR326) CE2(1003, C.ar, TYR326)
CZ(1004, C.ar, TYR326) CA(1009, C.3, LEU327) C(1010, C.2,
LEU327)
CB(1012, C.3, LEU327) CG(1013, C.3, LEU327) CD1(1014, C.3,
LEU327) CD2(1015, C.3, LEU327) CA(1018, C.3, ARG328)
C(1019, C.2, ARG328) CB(1021, C.3, ARG328) CG(1022, C.3, ARG328)

CD(1023, C.3, ARG328) CZ(1026,C.cat, ARG328) CA(1035, C.3,

GLU329) C(1036, C.2, GLU329) CB(1038, C.3, GLU329)
CG(1039, C.3, GLU329) CD(1040, C.2, GLU329) CA(1045, C.3,
CYS330)
C(1046, C.2, CYS330) CB(1048, C.3, CYS330) SG(1049, S.3,
CYS330) CA(1052, C.3, ASN331) C(1053, C.2, ASN331)
CB(1055, C.3, ASN331) CG(1056, C.2, ASN331) CA(1063, C.3,
ARG332)
C(1064, C.2, ARG332) CB(1066, C.3, ARG332) CG(1067, C.3,
ARG332) CD(1068, C.3, ARG332) CZ(1071,C.cat, ARG332)
CA(1080, C.3, GLN333) C(1081, C.2, GLN333) CB(1083, C.3,
GLN333)
CG(1084, C.3, GLN333) CD(1085, C.2, GLN333) CA(1092, C.3,
GLU334) C(1093, C.2, GLU334) CB(1095, C.3, GLU334)
CG(1096, C.3, GLU334) CD(1097, C.2, GLU334) CA(1102, C.3,
VAL335)
C(1103, C.2, VAL335) CB(1105, C.3, VAL335) CG1(1106, C.3,
VAL335) CG2(1107, C.3, VAL335) CA(1110, C.3, SER336)
C(1111, C.2, SER336) CB(1113, C.3, SER336) CA(1118, C.3, ALA337)

C(1119, C.2, ALA337) CB(1121, C.3, ALA337) CA(1124, C.3,

VAL338) C(1125, C.2, VAL338) CB(1127, C.3, VAL338)
CG1(1128, C.3, VAL338) CG2(1129, C.3, VAL338) CA(1132, C.3,
VAL339)
C(1133, C.2, VAL339) CB(1135, C.3, VAL339) CG1(1136, C.3,
VAL339) CG2(1137, C.3, VAL339) CA(1140, C.3, LEU340)
C(1141, C.2, LEU340) CB(1143, C.3, LEU340) CG(1144, C.3, LEU340)
 CD1(1145, C.3, LEU340) CD2(1146, C.3, LEU340) CA(1149, C.3,
LEU341) C(1150, C.2, LEU341) CB(1152, C.3, LEU341)
CG(1153, C.3, LEU341) CD1(1154, C.3, LEU341) CD2(1155, C.3,
LEU341)
CA(1158, C.3, TYR342) C(1159, C.2, TYR342) CB(1161, C.3,
TYR342) CG(1162, C.ar, TYR342) CD1(1163, C.ar, TYR342)
CD2(1164, C.ar, TYR342) CE1(1165, C.ar, TYR342) CE2(1166, C.ar,
TYR342)
CZ(1167, C.ar, TYR342) CA(1172, C.3, MET343) C(1173, C.2,
MET343) CB(1175, C.3, MET343) CG(1176, C.3, MET343)
SD(1177, S.3, MET343) CE(1178, C.3, MET343) CA(1181, C.3,
ALA344)
C(1182, C.2, ALA344) CB(1184, C.3, ALA344) CA(1187, C.3,
THR345) C(1188, C.2, THR345) CB(1190, C.3, THR345)
CG2(1191, C.3, THR345) CA(1196, C.3, GLN346) C(1197, C.2,
GLN346)
CB(1199, C.3, GLN346) CG(1200, C.3, GLN346) CD(1201, C.2,
GLN346) CA(1208, C.3, ILE347) C(1209, C.2, ILE347)
CB(1211, C.3, ILE347) CG1(1212, C.3, ILE347) CG2(1213, C.3,
ILE347)
CD1(1214, C.3, ILE347) CA(1217, C.3, SER348) C(1218, C.2,
SER348) CB(1220, C.3, SER348) CA(1225, C.3, SER349)
C(1226, C.2, SER349) CB(1228, C.3, SER349) CA(1233, C.3, ALA350)

C(1234, C.2, ALA350) CB(1236, C.3, ALA350) CA(1239, C.3,

MET351) C(1240, C.2, MET351) CB(1242, C.3, MET351)
CG(1243, C.3, MET351) SD(1244, S.3, MET351) CE(1245, C.3,
MET351)
CA(1248, C.3, GLU352) C(1249, C.2, GLU352) CB(1251, C.3,
GLU352) CG(1252, C.3, GLU352) CD(1253, C.2, GLU352)
CA(1258, C.3, TYR353) C(1259, C.2, TYR353) CB(1261, C.3,
TYR353)
CG(1262, C.ar, TYR353) CD1(1263, C.ar, TYR353) CD2(1264, C.ar,
TYR353) CE1(1265, C.ar, TYR353) CE2(1266, C.ar, TYR353)
CZ(1267, C.ar, TYR353) CA(1272, C.3, LEU354) C(1273, C.2,
LEU354)
CB(1275, C.3, LEU354) CG(1276, C.3, LEU354) CD1(1277, C.3,
LEU354) CD2(1278, C.3, LEU354) CA(1281, C.3, GLU355)
C(1282, C.2, GLU355) CB(1284, C.3, GLU355) CG(1285, C.3, GLU355)

CD(1286, C.2, GLU355) CA(1291, C.3, LYS356) C(1292, C.2,

LYS356) CB(1294, C.3, LYS356) CG(1295, C.3, LYS356)
CD(1296, C.3, LYS356) CE(1297, C.3, LYS356) CA(1304, C.3,
LYS357)
C(1305, C.2, LYS357) CB(1307, C.3, LYS357) CG(1308, C.3,
LYS357) CD(1309, C.3, LYS357) CE(1310, C.3, LYS357)
CA(1317, C.3, ASN358) C(1318, C.2, ASN358) CB(1320, C.3,
ASN358)
CG(1321, C.2, ASN358) CA(1328, C.3, PHE359) C(1329, C.2,
PHE359) CB(1331, C.3, PHE359) CG(1332, C.ar, PHE359)
CD1(1333, C.ar, PHE359) CD2(1334, C.ar, PHE359) CE1(1335, C.ar,
PHE359)
CE2(1336, C.ar, PHE359) CZ(1337, C.ar, PHE359) CA(1340, C.3,
ILE360) C(1341, C.2, ILE360) CB(1343, C.3, ILE360)
CG1(1344, C.3, ILE360) CG2(1345, C.3, ILE360) CD1(1346, C.3,
ILE360)
CA(1349, C.3, HIS361) C(1350, C.2, HIS361) CB(1352, C.3,
HIS361) CG(1353, C.2, HIS361) CD2(1354, C.2, HIS361)
CE1(1357, C.2, HIS361) CA(1362, C.3, ARG362) C(1363, C.2,
ARG362)
CB(1365, C.3, ARG362) CG(1366, C.3, ARG362) CD(1367, C.3,
ARG362) CZ(1370,C.cat, ARG362) CA(1379, C.3, ASP363)
C(1380, C.2, ASP363) CB(1382, C.3, ASP363) CG(1383, C.2, ASP363)

CA(1388, C.3, LEU364) C(1389, C.2, LEU364) CB(1391, C.3,

LEU364) CG(1392, C.3, LEU364) CD1(1393, C.3, LEU364)
CD2(1394, C.3, LEU364) CA(1397, C.3, ALA365) C(1398, C.2,
ALA365)
CB(1400, C.3, ALA365) CA(1403, C.3, ALA366) C(1404, C.2,
ALA366) CB(1406, C.3, ALA366) CA(1409, C.3, ARG367)
C(1410, C.2, ARG367) CB(1412, C.3, ARG367) CG(1413, C.3, ARG367)

CD(1414, C.3, ARG367) CZ(1417,C.cat, ARG367) CA(1426, C.3,

ASN368) C(1427, C.2, ASN368) CB(1429, C.3, ASN368)
CG(1430, C.2, ASN368) CA(1437, C.3, CYS369) C(1438, C.2,
CYS369)
CB(1440, C.3, CYS369) SG(1441, S.3, CYS369) CA(1444, C.3,
LEU370) C(1445, C.2, LEU370) CB(1447, C.3, LEU370)
CG(1448, C.3, LEU370) CD1(1449, C.3, LEU370) CD2(1450, C.3,
LEU370)
CA(1453, C.3, VAL371) C(1454, C.2, VAL371) CB(1456, C.3,
VAL371) CG1(1457, C.3, VAL371) CG2(1458, C.3, VAL371)
CA(1461, C.3, GLY372) C(1462, C.2, GLY372) CA(1466, C.3,
GLU373)
C(1467, C.2, GLU373) CB(1469, C.3, GLU373) CG(1470, C.3,
GLU373) CD(1471, C.2, GLU373) CA(1476, C.3, ASN374)
C(1477, C.2, ASN374) CB(1479, C.3, ASN374) CG(1480, C.2, ASN374)

CA(1487, C.3, HIS375) C(1488, C.2, HIS375) CB(1490, C.3,

HIS375) CG(1491, C.2, HIS375) CD2(1492, C.2, HIS375)
CE1(1495, C.2, HIS375) CA(1500, C.3, LEU376) C(1501, C.2,
LEU376)
CB(1503, C.3, LEU376) CG(1504, C.3, LEU376) CD1(1505, C.3,
LEU376) CD2(1506, C.3, LEU376) CA(1509, C.3, VAL377)
C(1510, C.2, VAL377) CB(1512, C.3, VAL377) CG1(1513, C.3, VAL377)

CG2(1514, C.3, VAL377) CA(1517, C.3, LYS378) C(1518, C.2,

LYS378) CB(1520, C.3, LYS378) CG(1521, C.3, LYS378)
CD(1522, C.3, LYS378) CE(1523, C.3, LYS378) CA(1530, C.3,
VAL379)
C(1531, C.2, VAL379) CB(1533, C.3, VAL379) CG1(1534, C.3,
VAL379) CG2(1535, C.3, VAL379) CA(1538, C.3, ALA380)
C(1539, C.2, ALA380) CB(1541, C.3, ALA380) CA(1544, C.3, ASP381)

C(1545, C.2, ASP381) CB(1547, C.3, ASP381) CG(1548, C.2,

ASP381) CA(1553, C.3, PHE382) C(1554, C.2, PHE382)
CB(1556, C.3, PHE382) CG(1557, C.ar, PHE382) CD1(1558, C.ar,
PHE382)
CD2(1559, C.ar, PHE382) CE1(1560, C.ar, PHE382) CE2(1561, C.ar,
PHE382) CZ(1562, C.ar, PHE382) CA(1565, C.3, GLY383)
C(1566, C.2, GLY383) CA(1570, C.3, LEU384) C(1571, C.2, LEU384)

CB(1573, C.3, LEU384) CG(1574, C.3, LEU384) CD1(1575, C.3,

LEU384) CD2(1576, C.3, LEU384) CA(1579, C.3, SER385)
C(1580, C.2, SER385) CB(1582, C.3, SER385) CA(1587, C.3, ARG386)

C(1588, C.2, ARG386) CB(1590, C.3, ARG386) CG(1591, C.3,

ARG386) CD(1592, C.3, ARG386) CZ(1595,C.cat, ARG386)
CA(1604, C.3, LEU387) C(1605, C.2, LEU387) CB(1607, C.3,
LEU387)
CG(1608, C.3, LEU387) CD1(1609, C.3, LEU387) CD2(1610, C.3,
LEU387) CA(1613, C.3, MET388) C(1614, C.2, MET388)
CB(1616, C.3, MET388) CG(1617, C.3, MET388) SD(1618, S.3,
MET388)
CE(1619, C.3, MET388) CA(1622, C.3, THR389) C(1623, C.2,
THR389) CB(1625, C.3, THR389) CG2(1626, C.3, THR389)
CA(1631, C.3, GLY390) C(1632, C.2, GLY390) CA(1636, C.3,
ASP391)
C(1637, C.2, ASP391) CB(1639, C.3, ASP391) CG(1640, C.2,
ASP391) CA(1645, C.3, THR392) C(1646, C.2, THR392)
CB(1648, C.3, THR392) CG2(1649, C.3, THR392) CA(1654, C.3,
TYR393)
C(1655, C.2, TYR393) CB(1657, C.3, TYR393) CG(1658, C.ar,
TYR393) CD1(1659, C.ar, TYR393) CD2(1660, C.ar, TYR393)
CE1(1661, C.ar, TYR393) CE2(1662, C.ar, TYR393) CZ(1663, C.ar,
TYR393)
CA(1668, C.3, THR394) C(1669, C.2, THR394) CB(1671, C.3,
THR394) CG2(1672, C.3, THR394) CA(1677, C.3, ALA395)
C(1678, C.2, ALA395) CB(1680, C.3, ALA395) CA(1683, C.3, HIS396)

C(1684, C.2, HIS396) CB(1686, C.3, HIS396) CG(1687, C.2,

HIS396) CD2(1688, C.2, HIS396) CE1(1691, C.2, HIS396)
CA(1696, C.3, ALA397) C(1697, C.2, ALA397) CB(1699, C.3,
ALA397)
CA(1702, C.3, GLY398) C(1703, C.2, GLY398) CA(1707, C.3,
ALA399) C(1708, C.2, ALA399) CB(1710, C.3, ALA399)
CA(1713, C.3, LYS400) C(1714, C.2, LYS400) CB(1716, C.3,
LYS400)
CG(1717, C.3, LYS400) CD(1718, C.3, LYS400) CE(1719, C.3,
LYS400) CA(1726, C.3, PHE401) C(1727, C.2, PHE401)
CB(1729, C.3, PHE401) CG(1730, C.ar, PHE401) CD1(1731, C.ar,
PHE401)
CD2(1732, C.ar, PHE401) CE1(1733, C.ar, PHE401) CE2(1734, C.ar,
PHE401) CZ(1735, C.ar, PHE401) N(1736, N.am, PRO402)
CA(1737, C.3, PRO402) C(1738, C.2, PRO402) CB(1740, C.3,
PRO402)
CG(1741, C.3, PRO402) CD(1742, C.3, PRO402) CA(1745, C.3,
ILE403) C(1746, C.2, ILE403) CB(1748, C.3, ILE403)
CG1(1749, C.3, ILE403) CG2(1750, C.3, ILE403) CD1(1751, C.3,
ILE403)
CA(1754, C.3, LYS404) C(1755, C.2, LYS404) CB(1757, C.3,
LYS404) CG(1758, C.3, LYS404) CD(1759, C.3, LYS404)
CE(1760, C.3, LYS404) CA(1767, C.3, TRP405) C(1768, C.2,
TRP405)
CB(1770, C.3, TRP405) CG(1771, C.2, TRP405) CD1(1772, C.2,
TRP405) CD2(1773, C.2, TRP405) CE2(1774, C.2, TRP405)
CE3(1775, C.2, TRP405) CZ2(1778, C.2, TRP405) CZ3(1779, C.2,
TRP405)
CH2(1780, C.2, TRP405) CA(1783, C.3, THR406) C(1784, C.2,
THR406) CB(1786, C.3, THR406) CG2(1787, C.3, THR406)
CA(1792, C.3, ALA407) C(1793, C.2, ALA407) CB(1795, C.3,
ALA407)
N(1796, N.am, PRO408) CA(1797, C.3, PRO408) C(1798, C.2,
PRO408) CB(1800, C.3, PRO408) CG(1801, C.3, PRO408)
CD(1802, C.3, PRO408) CA(1805, C.3, GLU409) C(1806, C.2,
GLU409)
 CB(1808, C.3, GLU409) CG(1809, C.3, GLU409) CD(1810, C.2,
GLU409) CA(1815, C.3, SER410) C(1816, C.2, SER410)
CB(1818, C.3, SER410) CA(1823, C.3, LEU411) C(1824, C.2,
LEU411)
CB(1826, C.3, LEU411) CG(1827, C.3, LEU411) CD1(1828, C.3,
LEU411) CD2(1829, C.3, LEU411) CA(1832, C.3, ALA412)
C(1833, C.2, ALA412) CB(1835, C.3, ALA412) CA(1838, C.3, TYR413)

C(1839, C.2, TYR413) CB(1841, C.3, TYR413) CG(1842, C.ar,

TYR413) CD1(1843, C.ar, TYR413) CD2(1844, C.ar, TYR413)
CE1(1845, C.ar, TYR413) CE2(1846, C.ar, TYR413) CZ(1847, C.ar,
TYR413)
CA(1852, C.3, ASN414) C(1853, C.2, ASN414) CB(1855, C.3,
ASN414) CG(1856, C.2, ASN414) CA(1863, C.3, LYS415)
C(1864, C.2, LYS415) CB(1866, C.3, LYS415) CG(1867, C.3, LYS415)

CD(1868, C.3, LYS415) CE(1869, C.3, LYS415) CA(1876, C.3,

PHE416) C(1877, C.2, PHE416) CB(1879, C.3, PHE416)
CG(1880, C.ar, PHE416) CD1(1881, C.ar, PHE416) CD2(1882, C.ar,
PHE416)
CE1(1883, C.ar, PHE416) CE2(1884, C.ar, PHE416) CZ(1885, C.ar,
PHE416) CA(1888, C.3, SER417) C(1889, C.2, SER417)
CB(1891, C.3, SER417) CA(1896, C.3, ILE418) C(1897, C.2,
ILE418)
CB(1899, C.3, ILE418) CG1(1900, C.3, ILE418) CG2(1901, C.3,
ILE418) CD1(1902, C.3, ILE418) CA(1905, C.3, LYS419)
C(1906, C.2, LYS419) CB(1908, C.3, LYS419) CG(1909, C.3, LYS419)

CD(1910, C.3, LYS419) CE(1911, C.3, LYS419) CA(1918, C.3,

SER420) C(1919, C.2, SER420) CB(1921, C.3, SER420)
CA(1926, C.3, ASP421) C(1927, C.2, ASP421) CB(1929, C.3,
ASP421)
CG(1930, C.2, ASP421) CA(1935, C.3, VAL422) C(1936, C.2,
VAL422) CB(1938, C.3, VAL422) CG1(1939, C.3, VAL422)
CG2(1940, C.3, VAL422) CA(1943, C.3, TRP423) C(1944, C.2,
TRP423)
CB(1946, C.3, TRP423) CG(1947, C.2, TRP423) CD1(1948, C.2,
TRP423) CD2(1949, C.2, TRP423) CE2(1950, C.2, TRP423)
CE3(1951, C.2, TRP423) CZ2(1954, C.2, TRP423) CZ3(1955, C.2,
TRP423)
CH2(1956, C.2, TRP423) CA(1959, C.3, ALA424) C(1960, C.2,
ALA424) CB(1962, C.3, ALA424) CA(1965, C.3, PHE425)
C(1966, C.2, PHE425) CB(1968, C.3, PHE425) CG(1969, C.ar, PHE425)

CD1(1970, C.ar, PHE425) CD2(1971, C.ar, PHE425) CE1(1972, C.ar,

PHE425) CE2(1973, C.ar, PHE425) CZ(1974, C.ar, PHE425)
CA(1977, C.3, GLY426) C(1978, C.2, GLY426) CA(1982, C.3,
VAL427)
C(1983, C.2, VAL427) CB(1985, C.3, VAL427) CG1(1986, C.3,
VAL427) CG2(1987, C.3, VAL427) CA(1990, C.3, LEU428)
C(1991, C.2, LEU428) CB(1993, C.3, LEU428) CG(1994, C.3, LEU428)

CD1(1995, C.3, LEU428) CD2(1996, C.3, LEU428) CA(1999, C.3,

LEU429) C(2000, C.2, LEU429) CB(2002, C.3, LEU429)
CG(2003, C.3, LEU429) CD1(2004, C.3, LEU429) CD2(2005, C.3,
LEU429)
CA(2008, C.3, TRP430) C(2009, C.2, TRP430) CB(2011, C.3,
TRP430) CG(2012, C.2, TRP430) CD1(2013, C.2, TRP430)
CD2(2014, C.2, TRP430) CE2(2015, C.2, TRP430) CE3(2016, C.2,
TRP430)
CZ2(2019, C.2, TRP430) CZ3(2020, C.2, TRP430) CH2(2021, C.2,
TRP430) CA(2024, C.3, GLU431) C(2025, C.2, GLU431)
CB(2027, C.3, GLU431) CG(2028, C.3, GLU431) CD(2029, C.2,
GLU431)
CA(2034, C.3, ILE432) C(2035, C.2, ILE432) CB(2037, C.3,
ILE432) CG1(2038, C.3, ILE432) CG2(2039, C.3, ILE432)
CD1(2040, C.3, ILE432) CA(2043, C.3, ALA433) C(2044, C.2,
ALA433)
CB(2046, C.3, ALA433) CA(2049, C.3, THR434) C(2050, C.2,
THR434) CB(2052, C.3, THR434) CG2(2053, C.3, THR434)
CA(2058, C.3, TYR435) C(2059, C.2, TYR435) CB(2061, C.3,
TYR435)
CG(2062, C.ar, TYR435) CD1(2063, C.ar, TYR435) CD2(2064, C.ar,
TYR435) CE1(2065, C.ar, TYR435) CE2(2066, C.ar, TYR435)
CZ(2067, C.ar, TYR435) CA(2072, C.3, GLY436) C(2073, C.2,
GLY436)
CA(2077, C.3, MET437) C(2078, C.2, MET437) CB(2080, C.3,
MET437) CG(2081, C.3, MET437) SD(2082, S.3, MET437)
CE(2083, C.3, MET437) CA(2086, C.3, SER438) C(2087, C.2,
SER438)
CB(2089, C.3, SER438) N(2092, N.am, PRO439) CA(2093, C.3,
PRO439) C(2094, C.2, PRO439) CB(2096, C.3, PRO439)
CG(2097, C.3, PRO439) CD(2098, C.3, PRO439) CA(2101, C.3,
TYR440)
C(2102, C.2, TYR440) CB(2104, C.3, TYR440) CG(2105, C.ar,
TYR440) CD1(2106, C.ar, TYR440) CD2(2107, C.ar, TYR440)
CE1(2108, C.ar, TYR440) CE2(2109, C.ar, TYR440) CZ(2110, C.ar,
TYR440)
N(2113, N.am, PRO441) CA(2114, C.3, PRO441) C(2115, C.2,
PRO441) CB(2117, C.3, PRO441) CG(2118, C.3, PRO441)
CD(2119, C.3, PRO441) CA(2122, C.3, GLY442) C(2123, C.2,
GLY442)
CA(2127, C.3, ILE443) C(2128, C.2, ILE443) CB(2130, C.3,
ILE443) CG1(2131, C.3, ILE443) CG2(2132, C.3, ILE443)
CD1(2133, C.3, ILE443) CA(2136, C.3, ASP444) C(2137, C.2,
ASP444)
CB(2139, C.3, ASP444) CG(2140, C.2, ASP444) CA(2145, C.3,
LEU445) C(2146, C.2, LEU445) CB(2148, C.3, LEU445)
CG(2149, C.3, LEU445) CD1(2150, C.3, LEU445) CD2(2151, C.3,
LEU445)
CA(2154, C.3, SER446) C(2155, C.2, SER446) CB(2157, C.3,
SER446) CA(2162, C.3, GLN447) C(2163, C.2, GLN447)
CB(2165, C.3, GLN447) CG(2166, C.3, GLN447) CD(2167, C.2,
GLN447)
CA(2174, C.3, VAL448) C(2175, C.2, VAL448) CB(2177, C.3,
VAL448) CG1(2178, C.3, VAL448) CG2(2179, C.3, VAL448)
CA(2182, C.3, TYR449) C(2183, C.2, TYR449) CB(2185, C.3,
TYR449)
CG(2186, C.ar, TYR449) CD1(2187, C.ar, TYR449) CD2(2188, C.ar,
TYR449) CE1(2189, C.ar, TYR449) CE2(2190, C.ar, TYR449)
CZ(2191, C.ar, TYR449) CA(2196, C.3, GLU450) C(2197, C.2,
GLU450)
CB(2199, C.3, GLU450) CG(2200, C.3, GLU450) CD(2201, C.2,
GLU450) CA(2206, C.3, LEU451) C(2207, C.2, LEU451)
CB(2209, C.3, LEU451) CG(2210, C.3, LEU451) CD1(2211, C.3,
LEU451)
CD2(2212, C.3, LEU451) CA(2215, C.3, LEU452) C(2216, C.2,
LEU452) CB(2218, C.3, LEU452) CG(2219, C.3, LEU452)
CD1(2220, C.3, LEU452) CD2(2221, C.3, LEU452) CA(2224, C.3,
GLU453)
C(2225, C.2, GLU453) CB(2227, C.3, GLU453) CG(2228, C.3,
GLU453) CD(2229, C.2, GLU453) CA(2234, C.3, LYS454)
C(2235, C.2, LYS454) CB(2237, C.3, LYS454) CG(2238, C.3, LYS454)

CD(2239, C.3, LYS454) CE(2240, C.3, LYS454) CA(2247, C.3,

ASP455) C(2248, C.2, ASP455) CB(2250, C.3, ASP455)
CG(2251, C.2, ASP455) CA(2256, C.3, TYR456) C(2257, C.2,
TYR456)
CB(2259, C.3, TYR456) CG(2260, C.ar, TYR456) CD1(2261, C.ar,
TYR456) CD2(2262, C.ar, TYR456) CE1(2263, C.ar, TYR456)
CE2(2264, C.ar, TYR456) CZ(2265, C.ar, TYR456) CA(2270, C.3,
ARG457)
C(2271, C.2, ARG457) CB(2273, C.3, ARG457) CG(2274, C.3,
ARG457) CD(2275, C.3, ARG457) CZ(2278,C.cat, ARG457)
CA(2287, C.3, MET458) C(2288, C.2, MET458) CB(2290, C.3,
MET458)
CG(2291, C.3, MET458) SD(2292, S.3, MET458) CE(2293, C.3,
MET458) CA(2296, C.3, GLU459) C(2297, C.2, GLU459)
CB(2299, C.3, GLU459) CG(2300, C.3, GLU459) CD(2301, C.2,
GLU459)
CA(2306, C.3, ARG460) C(2307, C.2, ARG460) CB(2309, C.3,
ARG460) CG(2310, C.3, ARG460) CD(2311, C.3, ARG460)
CZ(2314,C.cat, ARG460) N(2321, N.am, PRO461) CA(2322, C.3,
PRO461)
C(2323, C.2, PRO461) CB(2325, C.3, PRO461) CG(2326, C.3,
PRO461) CD(2327, C.3, PRO461) CA(2330, C.3, GLU462)
C(2331, C.2, GLU462) CB(2333, C.3, GLU462) CG(2334, C.3, GLU462)

CD(2335, C.2, GLU462) CA(2340, C.3, GLY463) C(2341, C.2,

GLY463) CA(2345, C.3, CYS464) C(2346, C.2, CYS464)
CB(2348, C.3, CYS464) SG(2349, S.3, CYS464) N(2350, N.am,
PRO465)
CA(2351, C.3, PRO465) C(2352, C.2, PRO465) CB(2354, C.3,
PRO465) CG(2355, C.3, PRO465) CD(2356, C.3, PRO465)
CA(2359, C.3, GLU466) C(2360, C.2, GLU466) CB(2362, C.3,
GLU466)
CG(2363, C.3, GLU466) CD(2364, C.2, GLU466) CA(2369, C.3,
LYS467) C(2370, C.2, LYS467) CB(2372, C.3, LYS467)
CG(2373, C.3, LYS467) CD(2374, C.3, LYS467) CE(2375, C.3,
LYS467)
CA(2382, C.3, VAL468) C(2383, C.2, VAL468) CB(2385, C.3,
VAL468) CG1(2386, C.3, VAL468) CG2(2387, C.3, VAL468)
CA(2390, C.3, TYR469) C(2391, C.2, TYR469) CB(2393, C.3,
TYR469)
CG(2394, C.ar, TYR469) CD1(2395, C.ar, TYR469) CD2(2396, C.ar,
TYR469) CE1(2397, C.ar, TYR469) CE2(2398, C.ar, TYR469)
CZ(2399, C.ar, TYR469) CA(2404, C.3, GLU470) C(2405, C.2,
GLU470)
CB(2407, C.3, GLU470) CG(2408, C.3, GLU470) CD(2409, C.2,
GLU470) CA(2414, C.3, LEU471) C(2415, C.2, LEU471)
CB(2417, C.3, LEU471) CG(2418, C.3, LEU471) CD1(2419, C.3,
LEU471)
CD2(2420, C.3, LEU471) CA(2423, C.3, MET472) C(2424, C.2,
MET472) CB(2426, C.3, MET472) CG(2427, C.3, MET472)
SD(2428, S.3, MET472) CE(2429, C.3, MET472) CA(2432, C.3,
ARG473)
C(2433, C.2, ARG473) CB(2435, C.3, ARG473) CG(2436, C.3,
ARG473) CD(2437, C.3, ARG473) CZ(2440,C.cat, ARG473)
CA(2449, C.3, ALA474) C(2450, C.2, ALA474) CB(2452, C.3,
ALA474)
CA(2455, C.3, CYS475) C(2456, C.2, CYS475) CB(2458, C.3,
CYS475) SG(2459, S.3, CYS475) CA(2462, C.3, TRP476)
C(2463, C.2, TRP476) CB(2465, C.3, TRP476) CG(2466, C.2, TRP476)

CD1(2467, C.2, TRP476) CD2(2468, C.2, TRP476) CE2(2469, C.2,

TRP476) CE3(2470, C.2, TRP476) CZ2(2473, C.2, TRP476)
CZ3(2474, C.2, TRP476) CH2(2475, C.2, TRP476) CA(2478, C.3,
GLN477)
C(2479, C.2, GLN477) CB(2481, C.3, GLN477) CG(2482, C.3,
GLN477) CD(2483, C.2, GLN477) CA(2490, C.3, TRP478)
C(2491, C.2, TRP478) CB(2493, C.3, TRP478) CG(2494, C.2, TRP478)

CD1(2495, C.2, TRP478) CD2(2496, C.2, TRP478) CE2(2497, C.2,

TRP478) CE3(2498, C.2, TRP478) CZ2(2501, C.2, TRP478)
CZ3(2502, C.2, TRP478) CH2(2503, C.2, TRP478) CA(2506, C.3,
ASN479)
C(2507, C.2, ASN479) CB(2509, C.3, ASN479) CG(2510, C.2,
ASN479) N(2515, N.am, PRO480) CA(2516, C.3, PRO480)
C(2517, C.2, PRO480) CB(2519, C.3, PRO480) CG(2520, C.3, PRO480)

CD(2521, C.3, PRO480) CA(2524, C.3, SER481) C(2525, C.2,

SER481) CB(2527, C.3, SER481) CA(2532, C.3, ASP482)
C(2533, C.2, ASP482) CB(2535, C.3, ASP482) CG(2536, C.2, ASP482)

CA(2541, C.3, ARG483) C(2542, C.2, ARG483) CB(2544, C.3,

ARG483) CG(2545, C.3, ARG483) CD(2546, C.3, ARG483)
CZ(2549,C.cat, ARG483) N(2556, N.am, PRO484) CA(2557, C.3,
PRO484)
C(2558, C.2, PRO484) CB(2560, C.3, PRO484) CG(2561, C.3,
PRO484) CD(2562, C.3, PRO484) CA(2565, C.3, SER485)
C(2566, C.2, SER485) CB(2568, C.3, SER485) CA(2573, C.3, PHE486)

C(2574, C.2, PHE486) CB(2576, C.3, PHE486) CG(2577, C.ar,

PHE486) CD1(2578, C.ar, PHE486) CD2(2579, C.ar, PHE486)
CE1(2580, C.ar, PHE486) CE2(2581, C.ar, PHE486) CZ(2582, C.ar,
PHE486)
CA(2585, C.3, ALA487) C(2586, C.2, ALA487) CB(2588, C.3,
ALA487) CA(2591, C.3, GLU488) C(2592, C.2, GLU488)
CB(2594, C.3, GLU488) CG(2595, C.3, GLU488) CD(2596, C.2,
GLU488)
CA(2601, C.3, ILE489) C(2602, C.2, ILE489) CB(2604, C.3,
ILE489) CG1(2605, C.3, ILE489) CG2(2606, C.3, ILE489)
CD1(2607, C.3, ILE489) CA(2610, C.3, HIS490) C(2611, C.2,
HIS490)
CB(2613, C.3, HIS490) CG(2614, C.2, HIS490) CD2(2615, C.2,
HIS490) CE1(2618, C.2, HIS490) CA(2623, C.3, GLN491)
C(2624, C.2, GLN491) CB(2626, C.3, GLN491) CG(2627, C.3, GLN491)

CD(2628, C.2, GLN491) CA(2635, C.3, ALA492) C(2636, C.2,

ALA492) CB(2638, C.3, ALA492) CA(2641, C.3, PHE493)
C(2642, C.2, PHE493) CB(2644, C.3, PHE493) CG(2645, C.ar, PHE493)

CD1(2646, C.ar, PHE493) CD2(2647, C.ar, PHE493) CE1(2648, C.ar,

PHE493) CE2(2649, C.ar, PHE493) CZ(2650, C.ar, PHE493)
CA(2653, C.3, GLU494) C(2654, C.2, GLU494) CB(2656, C.3,
GLU494)
 CG(2657, C.3, GLU494) CD(2658, C.2, GLU494) CA(2663, C.3,
THR495) C(2664, C.2, THR495) CB(2666, C.3, THR495)
CG2(2667, C.3, THR495) CA(2672, C.3, MET496) C(2673, C.2,
MET496)
CB(2675, C.3, MET496) CG(2676, C.3, MET496) SD(2677, S.3,
MET496) CE(2678, C.3, MET496) CA(2681, C.3, PHE497)
C(2682, C.2, PHE497) CB(2684, C.3, PHE497) CG(2685, C.ar, PHE497)

CD1(2686, C.ar, PHE497) CD2(2687, C.ar, PHE497) CE1(2688, C.ar,

PHE497) CE2(2689, C.ar, PHE497) CZ(2690, C.ar, PHE497)
CA(2693, C.3, GLN498) C(2694, C.2, GLN498) CB(2696, C.3,
GLN498)
CG(2697, C.3, GLN498) CD(2698, C.2, GLN498)

Atom type assignment for partial score term CHEM-HB:

DONOR(349):
N( 1, N.4, MET225)[ch] N( 12, N.am, ASP226) N( 28, N.am,
SER228) N( 36, N.am, SER229) N( 51, N.am, ASN231)
ND2( 58, N.am, ASN231) N( 62, N.am, TYR232) N( 76, N.am,
ASP233)
N( 85, N.am, LYS234) NZ( 94, N.4, LYS234)[ch] N( 98, N.am,
TRP235) NE1( 109,N.pl3, TRP235) N( 114, N.am, GLU236)
N( 124, N.am, MET237) N( 133, N.am, GLU238) N( 143, N.am, ARG239)

NE( 151,N.pl3, ARG239)[ch] NH1( 154,N.pl3, ARG239)[ch] NH2( 157,N.pl3,

ARG239)[ch] N( 160, N.am, THR240) N( 169, N.am, ASP241)
N( 178, N.am, ILE242) N( 187, N.am, THR243) N( 196, N.am, MET244)

N( 205, N.am, LYS245) NZ( 214, N.4, LYS245)[ch] N( 218, N.am,

HIS246) ND1( 226,N.pl3, HIS246)[ch] NE2( 229,N.pl3, HIS246)[ch]
N( 231, N.am, LYS247) NZ( 240, N.4, LYS247)[ch] N( 244, N.am, LEU248)

N( 253, N.am, GLY249) N( 258, N.am, GLY250) N( 263, N.am,

GLY251) N( 268, N.am, GLN252) NE2( 276, N.am, GLN252)
N( 280, N.am, TYR253) N( 294, N.am, GLY254) N( 299, N.am, GLU255)

N( 309, N.am, VAL256) N( 317, N.am, TYR257) N( 331, N.am,

GLU258) N( 341, N.am, GLY259) N( 346, N.am, VAL260)
N( 354, N.am, TRP261) NE1( 365,N.pl3, TRP261) N( 370, N.am, LYS262)

NZ( 379, N.4, LYS262)[ch] N( 383, N.am, LYS263) NZ( 392, N.4,
LYS263)[ch] N( 396, N.am, TYR264) N( 410, N.am, SER265)
N( 418, N.am, LEU266) N( 427, N.am, THR267) N( 436, N.am, VAL268)

N( 444, N.am, ALA269) N( 450, N.am, VAL270) N( 458, N.am,

LYS271) NZ( 467, N.4, LYS271)[ch] N( 471, N.am, THR272)
N( 480, N.am, LEU273) N( 489, N.am, LYS274) NZ( 498, N.4, LYS274)
[ch]
N( 502, N.am, GLU275) N( 512, N.am, ASP276) N( 521, N.am,
THR277) N( 530, N.am, MET278) N( 539, N.am, GLU279)
N( 549, N.am, VAL280) N( 557, N.am, GLU281) N( 567, N.am, GLU282)

N( 577, N.am, PHE283) N( 589, N.am, LEU284) N( 598, N.am,

LYS285) NZ( 607, N.4, LYS285)[ch] N( 611, N.am, GLU286)
N( 621, N.am, ALA287) N( 627, N.am, ALA288) N( 633, N.am, VAL289)

N( 641, N.am, MET290) N( 650, N.am, LYS291) NZ( 659, N.4,

LYS291)[ch] N( 663, N.am, GLU292) N( 673, N.am, ILE293)
N( 682, N.am, LYS294) NZ( 691, N.4, LYS294)[ch] N( 695, N.am, HIS295)

ND1( 703,N.pl3, HIS295)[ch] NE2( 706,N.pl3, HIS295)[ch] N( 715, N.am,

ASN297) ND2( 722, N.am, ASN297) N( 726, N.am, LEU298)
N( 735, N.am, VAL299) N( 743, N.am, GLN300) NE2( 751, N.am, GLN300)

N( 755, N.am, LEU301) N( 764, N.am, LEU302) N( 773, N.am,

GLY303) N( 778, N.am, VAL304) N( 786, N.am, CYS305)
N( 793, N.am, THR306) N( 802, N.am, ARG307) NE( 810,N.pl3, ARG307)
[ch]
NH1( 813,N.pl3, ARG307)[ch] NH2( 816,N.pl3, ARG307)[ch] N( 819, N.am,
GLU308) N( 843, N.am, PHE311) N( 855, N.am, TYR312)
N( 869, N.am, ILE313) N( 878, N.am, ILE314) N( 887, N.am, THR315)

N( 896, N.am, GLU316) N( 906, N.am, PHE317) N( 918, N.am,

MET318) N( 927, N.am, THR319) N( 936, N.am, TYR320)
N( 950, N.am, GLY321) N( 955, N.am, ASN322) ND2( 962, N.am, ASN322)

N( 966, N.am, LEU323) N( 975, N.am, LEU324) N( 984, N.am,

ASP325) N( 993, N.am, TYR326) N(1007, N.am, LEU327)
N(1016, N.am, ARG328) NE(1024,N.pl3, ARG328)[ch] NH1(1027,N.pl3, ARG328)
[ch]
NH2(1030,N.pl3, ARG328)[ch] N(1033, N.am, GLU329) N(1043, N.am,
CYS330) N(1050, N.am, ASN331) ND2(1057, N.am, ASN331)
N(1061, N.am, ARG332) NE(1069,N.pl3, ARG332)[ch] NH1(1072,N.pl3, ARG332)
[ch]
NH2(1075,N.pl3, ARG332)[ch] N(1078, N.am, GLN333) NE2(1086, N.am,
GLN333) N(1090, N.am, GLU334) N(1100, N.am, VAL335)
N(1108, N.am, SER336) N(1116, N.am, ALA337) N(1122, N.am, VAL338)

N(1130, N.am, VAL339) N(1138, N.am, LEU340) N(1147, N.am,

LEU341) N(1156, N.am, TYR342) N(1170, N.am, MET343)
N(1179, N.am, ALA344) N(1185, N.am, THR345) N(1194, N.am, GLN346)

NE2(1202, N.am, GLN346) N(1206, N.am, ILE347) N(1215, N.am,

SER348) N(1223, N.am, SER349) N(1231, N.am, ALA350)
N(1237, N.am, MET351) N(1246, N.am, GLU352) N(1256, N.am, TYR353)

N(1270, N.am, LEU354) N(1279, N.am, GLU355) N(1289, N.am,

LYS356) NZ(1298, N.4, LYS356)[ch] N(1302, N.am, LYS357)
NZ(1311, N.4, LYS357)[ch] N(1315, N.am, ASN358) ND2(1322, N.am,
ASN358)
N(1326, N.am, PHE359) N(1338, N.am, ILE360) N(1347, N.am,
HIS361) ND1(1355,N.pl3, HIS361)[ch] NE2(1358,N.pl3, HIS361)[ch]
N(1360, N.am, ARG362) NE(1368,N.pl3, ARG362)[ch] NH1(1371,N.pl3, ARG362)
[ch]
NH2(1374,N.pl3, ARG362)[ch] N(1377, N.am, ASP363) N(1386, N.am,
LEU364) N(1395, N.am, ALA365) N(1401, N.am, ALA366)
N(1407, N.am, ARG367) NE(1415,N.pl3, ARG367)[ch] NH1(1418,N.pl3, ARG367)
[ch]
NH2(1421,N.pl3, ARG367)[ch] N(1424, N.am, ASN368) ND2(1431, N.am,
ASN368) N(1435, N.am, CYS369) N(1442, N.am, LEU370)
N(1451, N.am, VAL371) N(1459, N.am, GLY372) N(1464, N.am, GLU373)

N(1474, N.am, ASN374) ND2(1481, N.am, ASN374) N(1485, N.am,

HIS375) ND1(1493,N.pl3, HIS375)[ch] NE2(1496,N.pl3, HIS375)[ch]
N(1498, N.am, LEU376) N(1507, N.am, VAL377) N(1515, N.am, LYS378)

NZ(1524, N.4, LYS378)[ch] N(1528, N.am, VAL379) N(1536, N.am,

ALA380) N(1542, N.am, ASP381) N(1551, N.am, PHE382)
N(1563, N.am, GLY383) N(1568, N.am, LEU384) N(1577, N.am, SER385)

N(1585, N.am, ARG386) NE(1593,N.pl3, ARG386)[ch] NH1(1596,N.pl3,

ARG386)[ch] NH2(1599,N.pl3, ARG386)[ch] N(1602, N.am, LEU387)
N(1611, N.am, MET388) N(1620, N.am, THR389) N(1629, N.am, GLY390)

N(1634, N.am, ASP391) N(1643, N.am, THR392) N(1652, N.am,

TYR393) N(1666, N.am, THR394) N(1675, N.am, ALA395)
N(1681, N.am, HIS396) ND1(1689,N.pl3, HIS396)[ch] NE2(1692,N.pl3, HIS396)
[ch]
N(1694, N.am, ALA397) N(1700, N.am, GLY398) N(1705, N.am,
ALA399) N(1711, N.am, LYS400) NZ(1720, N.4, LYS400)[ch]
N(1724, N.am, PHE401) N(1743, N.am, ILE403) N(1752, N.am, LYS404)

NZ(1761, N.4, LYS404)[ch] N(1765, N.am, TRP405) NE1(1776,N.pl3,

TRP405) N(1781, N.am, THR406) N(1790, N.am, ALA407)
N(1803, N.am, GLU409) N(1813, N.am, SER410) N(1821, N.am, LEU411)

N(1830, N.am, ALA412) N(1836, N.am, TYR413) N(1850, N.am,

ASN414) ND2(1857, N.am, ASN414) N(1861, N.am, LYS415)
NZ(1870, N.4, LYS415)[ch] N(1874, N.am, PHE416) N(1886, N.am,
SER417)
N(1894, N.am, ILE418) N(1903, N.am, LYS419) NZ(1912, N.4,
LYS419)[ch] N(1916, N.am, SER420) N(1924, N.am, ASP421)
N(1933, N.am, VAL422) N(1941, N.am, TRP423) NE1(1952,N.pl3, TRP423)

N(1957, N.am, ALA424) N(1963, N.am, PHE425) N(1975, N.am,

GLY426) N(1980, N.am, VAL427) N(1988, N.am, LEU428)
N(1997, N.am, LEU429) N(2006, N.am, TRP430) NE1(2017,N.pl3, TRP430)

N(2022, N.am, GLU431) N(2032, N.am, ILE432) N(2041, N.am,

ALA433) N(2047, N.am, THR434) N(2056, N.am, TYR435)
N(2070, N.am, GLY436) N(2075, N.am, MET437) N(2084, N.am, SER438)

N(2099, N.am, TYR440) N(2120, N.am, GLY442) N(2125, N.am,

ILE443) N(2134, N.am, ASP444) N(2143, N.am, LEU445)
N(2152, N.am, SER446) N(2160, N.am, GLN447) NE2(2168, N.am, GLN447)

N(2172, N.am, VAL448) N(2180, N.am, TYR449) N(2194, N.am,

GLU450) N(2204, N.am, LEU451) N(2213, N.am, LEU452)
N(2222, N.am, GLU453) N(2232, N.am, LYS454) NZ(2241, N.4, LYS454)
[ch]
N(2245, N.am, ASP455) N(2254, N.am, TYR456) N(2268, N.am,
ARG457) NE(2276,N.pl3, ARG457)[ch] NH1(2279,N.pl3, ARG457)[ch]
NH2(2282,N.pl3, ARG457)[ch] N(2285, N.am, MET458) N(2294, N.am,
GLU459)
N(2304, N.am, ARG460) NE(2312,N.pl3, ARG460)[ch] NH1(2315,N.pl3,
ARG460)[ch] NH2(2318,N.pl3, ARG460)[ch] N(2328, N.am, GLU462)
N(2338, N.am, GLY463) N(2343, N.am, CYS464) N(2357, N.am, GLU466)

N(2367, N.am, LYS467) NZ(2376, N.4, LYS467)[ch] N(2380, N.am,

VAL468) N(2388, N.am, TYR469) N(2402, N.am, GLU470)
N(2412, N.am, LEU471) N(2421, N.am, MET472) N(2430, N.am, ARG473)

NE(2438,N.pl3, ARG473)[ch] NH1(2441,N.pl3, ARG473)[ch] NH2(2444,N.pl3,

ARG473)[ch] N(2447, N.am, ALA474) N(2453, N.am, CYS475)
N(2460, N.am, TRP476) NE1(2471,N.pl3, TRP476) N(2476, N.am, GLN477)
 NE2(2484, N.am, GLN477) N(2488, N.am, TRP478) NE1(2499,N.pl3,
TRP478) N(2504, N.am, ASN479) ND2(2511, N.am, ASN479)
N(2522, N.am, SER481) N(2530, N.am, ASP482) N(2539, N.am, ARG483)

NE(2547,N.pl3, ARG483)[ch] NH1(2550,N.pl3, ARG483)[ch] NH2(2553,N.pl3,

ARG483)[ch] N(2563, N.am, SER485) N(2571, N.am, PHE486)
N(2583, N.am, ALA487) N(2589, N.am, GLU488) N(2599, N.am, ILE489)

N(2608, N.am, HIS490) ND1(2616,N.pl3, HIS490)[ch] NE2(2619,N.pl3,

HIS490)[ch] N(2621, N.am, GLN491) NE2(2629, N.am, GLN491)
N(2633, N.am, ALA492) N(2639, N.am, PHE493) N(2651, N.am, GLU494)

N(2661, N.am, THR495) N(2670, N.am, MET496) N(2679, N.am,

PHE497) N(2691, N.am, GLN498) NE2(2699, N.am, GLN498)

ACCEPTOR(369):
O( 7, O.2, MET225) O( 16, O.2, ASP226) OD1( 19,O.co2,
ASP226)[ch] OD2( 20,O.co2, ASP226)[ch] O( 24, O.2, PRO227)
O( 32, O.2, SER228) O( 40, O.2, SER229) O( 47, O.2, PRO230)

O( 55, O.2, ASN231) OD1( 61, O.2, ASN231) O( 66, O.2,

TYR232) O( 80, O.2, ASP233) OD1( 83,O.co2, ASP233)[ch]
OD2( 84,O.co2, ASP233)[ch] O( 89, O.2, LYS234) O( 102, O.2,
TRP235)
O( 118, O.2, GLU236) OE1( 122,O.co2, GLU236)[ch] OE2( 123,O.co2,
GLU236)[ch] O( 128, O.2, MET237) O( 137, O.2, GLU238)
OE1( 141,O.co2, GLU238)[ch] OE2( 142,O.co2, GLU238)[ch] O( 147, O.2,
ARG239)
O( 164, O.2, THR240) O( 173, O.2, ASP241) OD1( 176,O.co2,
ASP241)[ch] OD2( 177,O.co2, ASP241)[ch] O( 182, O.2, ILE242)
O( 191, O.2, THR243) O( 200, O.2, MET244) O( 209, O.2, LYS245)

O( 222, O.2, HIS246) O( 235, O.2, LYS247) O( 248, O.2,

LEU248) O( 257, O.2, GLY249) O( 262, O.2, GLY250)
O( 267, O.2, GLY251) O( 272, O.2, GLN252) OE1( 279, O.2, GLN252)

O( 284, O.2, TYR253) O( 298, O.2, GLY254) O( 303, O.2,

GLU255) OE1( 307,O.co2, GLU255)[ch] OE2( 308,O.co2, GLU255)[ch]
O( 313, O.2, VAL256) O( 321, O.2, TYR257) O( 335, O.2, GLU258)

OE1( 339,O.co2, GLU258)[ch] OE2( 340,O.co2, GLU258)[ch] O( 345, O.2,

GLY259) O( 350, O.2, VAL260) O( 358, O.2, TRP261)
O( 374, O.2, LYS262) O( 387, O.2, LYS263) O( 400, O.2, TYR264)

O( 414, O.2, SER265) O( 422, O.2, LEU266) O( 431, O.2,

THR267) O( 440, O.2, VAL268) O( 448, O.2, ALA269)
O( 454, O.2, VAL270) O( 462, O.2, LYS271) O( 475, O.2, THR272)

O( 484, O.2, LEU273) O( 493, O.2, LYS274) O( 506, O.2,

GLU275) OE1( 510,O.co2, GLU275)[ch] OE2( 511,O.co2, GLU275)[ch]
O( 516, O.2, ASP276) OD1( 519,O.co2, ASP276)[ch] OD2( 520,O.co2, ASP276)
[ch]
O( 525, O.2, THR277) O( 534, O.2, MET278) O( 543, O.2,
GLU279) OE1( 547,O.co2, GLU279)[ch] OE2( 548,O.co2, GLU279)[ch]
O( 553, O.2, VAL280) O( 561, O.2, GLU281) OE1( 565,O.co2, GLU281)
[ch]
OE2( 566,O.co2, GLU281)[ch] O( 571, O.2, GLU282) OE1( 575,O.co2,
GLU282)[ch] OE2( 576,O.co2, GLU282)[ch] O( 581, O.2, PHE283)
O( 593, O.2, LEU284) O( 602, O.2, LYS285) O( 615, O.2, GLU286)
 OE1( 619,O.co2, GLU286)[ch] OE2( 620,O.co2, GLU286)[ch] O( 625, O.2,
ALA287) O( 631, O.2, ALA288) O( 637, O.2, VAL289)
O( 645, O.2, MET290) O( 654, O.2, LYS291) O( 667, O.2, GLU292)

OE1( 671,O.co2, GLU292)[ch] OE2( 672,O.co2, GLU292)[ch] O( 677, O.2,

ILE293) O( 686, O.2, LYS294) O( 699, O.2, HIS295)
O( 711, O.2, PRO296) O( 719, O.2, ASN297) OD1( 725, O.2, ASN297)

O( 730, O.2, LEU298) O( 739, O.2, VAL299) O( 747, O.2,

GLN300) OE1( 754, O.2, GLN300) O( 759, O.2, LEU301)
O( 768, O.2, LEU302) O( 777, O.2, GLY303) O( 782, O.2, VAL304)

O( 790, O.2, CYS305) O( 797, O.2, THR306) O( 806, O.2,

ARG307) O( 823, O.2, GLU308) OE1( 827,O.co2, GLU308)[ch]
OE2( 828,O.co2, GLU308)[ch] O( 832, O.2, PRO309) O( 839, O.2,
PRO310)
O( 847, O.2, PHE311) O( 859, O.2, TYR312) O( 873, O.2,
ILE313) O( 882, O.2, ILE314) O( 891, O.2, THR315)
O( 900, O.2, GLU316) OE1( 904,O.co2, GLU316)[ch] OE2( 905,O.co2, GLU316)
[ch]
O( 910, O.2, PHE317) O( 922, O.2, MET318) O( 931, O.2,
THR319) O( 940, O.2, TYR320) O( 954, O.2, GLY321)
O( 959, O.2, ASN322) OD1( 965, O.2, ASN322) O( 970, O.2, LEU323)

O( 979, O.2, LEU324) O( 988, O.2, ASP325) OD1( 991,O.co2,

ASP325)[ch] OD2( 992,O.co2, ASP325)[ch] O( 997, O.2, TYR326)
O(1011, O.2, LEU327) O(1020, O.2, ARG328) O(1037, O.2, GLU329)

OE1(1041,O.co2, GLU329)[ch] OE2(1042,O.co2, GLU329)[ch] O(1047, O.2,

CYS330) O(1054, O.2, ASN331) OD1(1060, O.2, ASN331)
O(1065, O.2, ARG332) O(1082, O.2, GLN333) OE1(1089, O.2, GLN333)

O(1094, O.2, GLU334) OE1(1098,O.co2, GLU334)[ch] OE2(1099,O.co2,

GLU334)[ch] O(1104, O.2, VAL335) O(1112, O.2, SER336)
O(1120, O.2, ALA337) O(1126, O.2, VAL338) O(1134, O.2, VAL339)

O(1142, O.2, LEU340) O(1151, O.2, LEU341) O(1160, O.2,

TYR342) O(1174, O.2, MET343) O(1183, O.2, ALA344)
O(1189, O.2, THR345) O(1198, O.2, GLN346) OE1(1205, O.2, GLN346)

O(1210, O.2, ILE347) O(1219, O.2, SER348) O(1227, O.2,

SER349) O(1235, O.2, ALA350) O(1241, O.2, MET351)
O(1250, O.2, GLU352) OE1(1254,O.co2, GLU352)[ch] OE2(1255,O.co2, GLU352)
[ch]
O(1260, O.2, TYR353) O(1274, O.2, LEU354) O(1283, O.2,
GLU355) OE1(1287,O.co2, GLU355)[ch] OE2(1288,O.co2, GLU355)[ch]
O(1293, O.2, LYS356) O(1306, O.2, LYS357) O(1319, O.2, ASN358)

OD1(1325, O.2, ASN358) O(1330, O.2, PHE359) O(1342, O.2,

ILE360) O(1351, O.2, HIS361) O(1364, O.2, ARG362)
O(1381, O.2, ASP363) OD1(1384,O.co2, ASP363)[ch] OD2(1385,O.co2, ASP363)
[ch]
O(1390, O.2, LEU364) O(1399, O.2, ALA365) O(1405, O.2,
ALA366) O(1411, O.2, ARG367) O(1428, O.2, ASN368)
OD1(1434, O.2, ASN368) O(1439, O.2, CYS369) O(1446, O.2,
LEU370)
O(1455, O.2, VAL371) O(1463, O.2, GLY372) O(1468, O.2,
GLU373) OE1(1472,O.co2, GLU373)[ch] OE2(1473,O.co2, GLU373)[ch]
O(1478, O.2, ASN374) OD1(1484, O.2, ASN374) O(1489, O.2, HIS375)

O(1502, O.2, LEU376) O(1511, O.2, VAL377) O(1519, O.2,

LYS378) O(1532, O.2, VAL379) O(1540, O.2, ALA380)
O(1546, O.2, ASP381) OD1(1549,O.co2, ASP381)[ch] OD2(1550,O.co2, ASP381)
[ch]
O(1555, O.2, PHE382) O(1567, O.2, GLY383) O(1572, O.2,
LEU384) O(1581, O.2, SER385) O(1589, O.2, ARG386)
O(1606, O.2, LEU387) O(1615, O.2, MET388) O(1624, O.2, THR389)

O(1633, O.2, GLY390) O(1638, O.2, ASP391) OD1(1641,O.co2,

ASP391)[ch] OD2(1642,O.co2, ASP391)[ch] O(1647, O.2, THR392)
O(1656, O.2, TYR393) O(1670, O.2, THR394) O(1679, O.2, ALA395)

O(1685, O.2, HIS396) O(1698, O.2, ALA397) O(1704, O.2,

GLY398) O(1709, O.2, ALA399) O(1715, O.2, LYS400)
O(1728, O.2, PHE401) O(1739, O.2, PRO402) O(1747, O.2, ILE403)

O(1756, O.2, LYS404) O(1769, O.2, TRP405) O(1785, O.2,

THR406) O(1794, O.2, ALA407) O(1799, O.2, PRO408)
O(1807, O.2, GLU409) OE1(1811,O.co2, GLU409)[ch] OE2(1812,O.co2, GLU409)
[ch]
O(1817, O.2, SER410) O(1825, O.2, LEU411) O(1834, O.2,
ALA412) O(1840, O.2, TYR413) O(1854, O.2, ASN414)
OD1(1860, O.2, ASN414) O(1865, O.2, LYS415) O(1878, O.2,
PHE416)
O(1890, O.2, SER417) O(1898, O.2, ILE418) O(1907, O.2,
LYS419) O(1920, O.2, SER420) O(1928, O.2, ASP421)
OD1(1931,O.co2, ASP421)[ch] OD2(1932,O.co2, ASP421)[ch] O(1937, O.2,
VAL422)
O(1945, O.2, TRP423) O(1961, O.2, ALA424) O(1967, O.2,
PHE425) O(1979, O.2, GLY426) O(1984, O.2, VAL427)
O(1992, O.2, LEU428) O(2001, O.2, LEU429) O(2010, O.2, TRP430)

O(2026, O.2, GLU431) OE1(2030,O.co2, GLU431)[ch] OE2(2031,O.co2,

GLU431)[ch] O(2036, O.2, ILE432) O(2045, O.2, ALA433)
O(2051, O.2, THR434) O(2060, O.2, TYR435) O(2074, O.2, GLY436)

O(2079, O.2, MET437) O(2088, O.2, SER438) O(2095, O.2,

PRO439) O(2103, O.2, TYR440) O(2116, O.2, PRO441)
O(2124, O.2, GLY442) O(2129, O.2, ILE443) O(2138, O.2, ASP444)

OD1(2141,O.co2, ASP444)[ch] OD2(2142,O.co2, ASP444)[ch] O(2147, O.2,

LEU445) O(2156, O.2, SER446) O(2164, O.2, GLN447)
OE1(2171, O.2, GLN447) O(2176, O.2, VAL448) O(2184, O.2,
TYR449)
O(2198, O.2, GLU450) OE1(2202,O.co2, GLU450)[ch] OE2(2203,O.co2,
GLU450)[ch] O(2208, O.2, LEU451) O(2217, O.2, LEU452)
O(2226, O.2, GLU453) OE1(2230,O.co2, GLU453)[ch] OE2(2231,O.co2, GLU453)
[ch]
O(2236, O.2, LYS454) O(2249, O.2, ASP455) OD1(2252,O.co2,
ASP455)[ch] OD2(2253,O.co2, ASP455)[ch] O(2258, O.2, TYR456)
O(2272, O.2, ARG457) O(2289, O.2, MET458) O(2298, O.2, GLU459)

OE1(2302,O.co2, GLU459)[ch] OE2(2303,O.co2, GLU459)[ch] O(2308, O.2,

ARG460) O(2324, O.2, PRO461) O(2332, O.2, GLU462)
OE1(2336,O.co2, GLU462)[ch] OE2(2337,O.co2, GLU462)[ch] O(2342, O.2,
GLY463)
O(2347, O.2, CYS464) O(2353, O.2, PRO465) O(2361, O.2,
GLU466) OE1(2365,O.co2, GLU466)[ch] OE2(2366,O.co2, GLU466)[ch]
O(2371, O.2, LYS467) O(2384, O.2, VAL468) O(2392, O.2, TYR469)

O(2406, O.2, GLU470) OE1(2410,O.co2, GLU470)[ch] OE2(2411,O.co2,

GLU470)[ch] O(2416, O.2, LEU471) O(2425, O.2, MET472)
O(2434, O.2, ARG473) O(2451, O.2, ALA474) O(2457, O.2, CYS475)

O(2464, O.2, TRP476) O(2480, O.2, GLN477) OE1(2487, O.2,

GLN477) O(2492, O.2, TRP478) O(2508, O.2, ASN479)
OD1(2514, O.2, ASN479) O(2518, O.2, PRO480) O(2526, O.2,
SER481)
O(2534, O.2, ASP482) OD1(2537,O.co2, ASP482)[ch] OD2(2538,O.co2,
ASP482)[ch] O(2543, O.2, ARG483) O(2559, O.2, PRO484)
O(2567, O.2, SER485) O(2575, O.2, PHE486) O(2587, O.2, ALA487)

O(2593, O.2, GLU488) OE1(2597,O.co2, GLU488)[ch] OE2(2598,O.co2,

GLU488)[ch] O(2603, O.2, ILE489) O(2612, O.2, HIS490)
O(2625, O.2, GLN491) OE1(2632, O.2, GLN491) O(2637, O.2, ALA492)

O(2643, O.2, PHE493) O(2655, O.2, GLU494) OE1(2659,O.co2,

GLU494)[ch] OE2(2660,O.co2, GLU494)[ch] O(2665, O.2, THR495)
O(2674, O.2, MET496) O(2683, O.2, PHE497) O(2695, O.2, GLN498)

OE1(2702, O.2, GLN498)

DONACC(45):
OG( 34, O.3, SER228) OG( 42, O.3, SER229) OH( 74, O.3,
TYR232) OG1( 167, O.3, THR240) OG1( 194, O.3, THR243)
OH( 292, O.3, TYR253) OH( 329, O.3, TYR257) OH( 408, O.3,
TYR264)
OG( 416, O.3, SER265) OG1( 434, O.3, THR267) OG1( 478, O.3,
THR272) OG1( 528, O.3, THR277) OG1( 800, O.3, THR306)
OH( 867, O.3, TYR312) OG1( 894, O.3, THR315) OG1( 934, O.3,
THR319)
OH( 948, O.3, TYR320) OH(1005, O.3, TYR326) OG(1114, O.3,
SER336) OH(1168, O.3, TYR342) OG1(1192, O.3, THR345)
OG(1221, O.3, SER348) OG(1229, O.3, SER349) OH(1268, O.3,
TYR353)
OG(1583, O.3, SER385) OG1(1627, O.3, THR389) OG1(1650, O.3,
THR392) OH(1664, O.3, TYR393) OG1(1673, O.3, THR394)
OG1(1788, O.3, THR406) OG(1819, O.3, SER410) OH(1848, O.3,
TYR413)
OG(1892, O.3, SER417) OG(1922, O.3, SER420) OG1(2054, O.3,
THR434) OH(2068, O.3, TYR435) OG(2090, O.3, SER438)
OH(2111, O.3, TYR440) OG(2158, O.3, SER446) OH(2192, O.3,
TYR449)
OH(2266, O.3, TYR456) OH(2400, O.3, TYR469) OG(2528, O.3,
SER481) OG(2569, O.3, SER485) OG1(2668, O.3, THR495)

NONPOLAR(1466):
CA( 5, C.3, MET225) C( 6, C.2, MET225) CB( 8, C.3,
MET225) CG( 9, C.3, MET225) SD( 10, S.3, MET225)
CE( 11, C.3, MET225) CA( 14, C.3, ASP226) C( 15, C.2,
ASP226)
CB( 17, C.3, ASP226) CG( 18, C.2, ASP226) N( 21, N.am,
PRO227) CA( 22, C.3, PRO227) C( 23, C.2, PRO227)
CB( 25, C.3, PRO227) CG( 26, C.3, PRO227) CD( 27, C.3,
PRO227)
CA( 30, C.3, SER228) C( 31, C.2, SER228) CB( 33, C.3,
SER228) CA( 38, C.3, SER229) C( 39, C.2, SER229)
CB( 41, C.3, SER229) N( 44, N.am, PRO230) CA( 45, C.3,
PRO230)
C( 46, C.2, PRO230) CB( 48, C.3, PRO230) CG( 49, C.3,
PRO230) CD( 50, C.3, PRO230) CA( 53, C.3, ASN231)
C( 54, C.2, ASN231) CB( 56, C.3, ASN231) CG( 57, C.2, ASN231)

CA( 64, C.3, TYR232) C( 65, C.2, TYR232) CB( 67, C.3,
TYR232) CG( 68, C.ar, TYR232) CD1( 69, C.ar, TYR232)
CD2( 70, C.ar, TYR232) CE1( 71, C.ar, TYR232) CE2( 72, C.ar,
TYR232)
CZ( 73, C.ar, TYR232) CA( 78, C.3, ASP233) C( 79, C.2,
ASP233) CB( 81, C.3, ASP233) CG( 82, C.2, ASP233)
CA( 87, C.3, LYS234) C( 88, C.2, LYS234) CB( 90, C.3,
LYS234)
CG( 91, C.3, LYS234) CD( 92, C.3, LYS234) CE( 93, C.3,
LYS234) CA( 100, C.3, TRP235) C( 101, C.2, TRP235)
CB( 103, C.3, TRP235) CG( 104, C.2, TRP235) CD1( 105, C.2,
TRP235)
CD2( 106, C.2, TRP235) CE2( 107, C.2, TRP235) CE3( 108, C.2,
TRP235) CZ2( 111, C.2, TRP235) CZ3( 112, C.2, TRP235)
CH2( 113, C.2, TRP235) CA( 116, C.3, GLU236) C( 117, C.2,
GLU236)
CB( 119, C.3, GLU236) CG( 120, C.3, GLU236) CD( 121, C.2,
GLU236) CA( 126, C.3, MET237) C( 127, C.2, MET237)
CB( 129, C.3, MET237) CG( 130, C.3, MET237) SD( 131, S.3,
MET237)
CE( 132, C.3, MET237) CA( 135, C.3, GLU238) C( 136, C.2,
GLU238) CB( 138, C.3, GLU238) CG( 139, C.3, GLU238)
CD( 140, C.2, GLU238) CA( 145, C.3, ARG239) C( 146, C.2,
ARG239)
CB( 148, C.3, ARG239) CG( 149, C.3, ARG239) CD( 150, C.3,
ARG239) CZ( 153,C.cat, ARG239) CA( 162, C.3, THR240)
C( 163, C.2, THR240) CB( 165, C.3, THR240) CG2( 166, C.3, THR240)

CA( 171, C.3, ASP241) C( 172, C.2, ASP241) CB( 174, C.3,
ASP241) CG( 175, C.2, ASP241) CA( 180, C.3, ILE242)
C( 181, C.2, ILE242) CB( 183, C.3, ILE242) CG1( 184, C.3, ILE242)

CG2( 185, C.3, ILE242) CD1( 186, C.3, ILE242) CA( 189, C.3,
THR243) C( 190, C.2, THR243) CB( 192, C.3, THR243)
CG2( 193, C.3, THR243) CA( 198, C.3, MET244) C( 199, C.2,
MET244)
CB( 201, C.3, MET244) CG( 202, C.3, MET244) SD( 203, S.3,
MET244) CE( 204, C.3, MET244) CA( 207, C.3, LYS245)
C( 208, C.2, LYS245) CB( 210, C.3, LYS245) CG( 211, C.3, LYS245)

CD( 212, C.3, LYS245) CE( 213, C.3, LYS245) CA( 220, C.3,
HIS246) C( 221, C.2, HIS246) CB( 223, C.3, HIS246)
CG( 224, C.2, HIS246) CD2( 225, C.2, HIS246) CE1( 228, C.2,
HIS246)
CA( 233, C.3, LYS247) C( 234, C.2, LYS247) CB( 236, C.3,
LYS247) CG( 237, C.3, LYS247) CD( 238, C.3, LYS247)
CE( 239, C.3, LYS247) CA( 246, C.3, LEU248) C( 247, C.2,
LEU248)
CB( 249, C.3, LEU248) CG( 250, C.3, LEU248) CD1( 251, C.3,
LEU248) CD2( 252, C.3, LEU248) CA( 255, C.3, GLY249)
C( 256, C.2, GLY249) CA( 260, C.3, GLY250) C( 261, C.2, GLY250)
 CA( 265, C.3, GLY251) C( 266, C.2, GLY251) CA( 270, C.3,
GLN252) C( 271, C.2, GLN252) CB( 273, C.3, GLN252)
CG( 274, C.3, GLN252) CD( 275, C.2, GLN252) CA( 282, C.3,
TYR253)
C( 283, C.2, TYR253) CB( 285, C.3, TYR253) CG( 286, C.ar,
TYR253) CD1( 287, C.ar, TYR253) CD2( 288, C.ar, TYR253)
CE1( 289, C.ar, TYR253) CE2( 290, C.ar, TYR253) CZ( 291, C.ar,
TYR253)
CA( 296, C.3, GLY254) C( 297, C.2, GLY254) CA( 301, C.3,
GLU255) C( 302, C.2, GLU255) CB( 304, C.3, GLU255)
CG( 305, C.3, GLU255) CD( 306, C.2, GLU255) CA( 311, C.3,
VAL256)
C( 312, C.2, VAL256) CB( 314, C.3, VAL256) CG1( 315, C.3,
VAL256) CG2( 316, C.3, VAL256) CA( 319, C.3, TYR257)
C( 320, C.2, TYR257) CB( 322, C.3, TYR257) CG( 323, C.ar, TYR257)

CD1( 324, C.ar, TYR257) CD2( 325, C.ar, TYR257) CE1( 326, C.ar,
TYR257) CE2( 327, C.ar, TYR257) CZ( 328, C.ar, TYR257)
CA( 333, C.3, GLU258) C( 334, C.2, GLU258) CB( 336, C.3,
GLU258)
CG( 337, C.3, GLU258) CD( 338, C.2, GLU258) CA( 343, C.3,
GLY259) C( 344, C.2, GLY259) CA( 348, C.3, VAL260)
C( 349, C.2, VAL260) CB( 351, C.3, VAL260) CG1( 352, C.3, VAL260)

CG2( 353, C.3, VAL260) CA( 356, C.3, TRP261) C( 357, C.2,
TRP261) CB( 359, C.3, TRP261) CG( 360, C.2, TRP261)
CD1( 361, C.2, TRP261) CD2( 362, C.2, TRP261) CE2( 363, C.2,
TRP261)
CE3( 364, C.2, TRP261) CZ2( 367, C.2, TRP261) CZ3( 368, C.2,
TRP261) CH2( 369, C.2, TRP261) CA( 372, C.3, LYS262)
C( 373, C.2, LYS262) CB( 375, C.3, LYS262) CG( 376, C.3, LYS262)

CD( 377, C.3, LYS262) CE( 378, C.3, LYS262) CA( 385, C.3,
LYS263) C( 386, C.2, LYS263) CB( 388, C.3, LYS263)
CG( 389, C.3, LYS263) CD( 390, C.3, LYS263) CE( 391, C.3,
LYS263)
CA( 398, C.3, TYR264) C( 399, C.2, TYR264) CB( 401, C.3,
TYR264) CG( 402, C.ar, TYR264) CD1( 403, C.ar, TYR264)
CD2( 404, C.ar, TYR264) CE1( 405, C.ar, TYR264) CE2( 406, C.ar,
TYR264)
CZ( 407, C.ar, TYR264) CA( 412, C.3, SER265) C( 413, C.2,
SER265) CB( 415, C.3, SER265) CA( 420, C.3, LEU266)
C( 421, C.2, LEU266) CB( 423, C.3, LEU266) CG( 424, C.3, LEU266)

CD1( 425, C.3, LEU266) CD2( 426, C.3, LEU266) CA( 429, C.3,
THR267) C( 430, C.2, THR267) CB( 432, C.3, THR267)
CG2( 433, C.3, THR267) CA( 438, C.3, VAL268) C( 439, C.2,
VAL268)
CB( 441, C.3, VAL268) CG1( 442, C.3, VAL268) CG2( 443, C.3,
VAL268) CA( 446, C.3, ALA269) C( 447, C.2, ALA269)
CB( 449, C.3, ALA269) CA( 452, C.3, VAL270) C( 453, C.2,
VAL270)
CB( 455, C.3, VAL270) CG1( 456, C.3, VAL270) CG2( 457, C.3,
VAL270) CA( 460, C.3, LYS271) C( 461, C.2, LYS271)
CB( 463, C.3, LYS271) CG( 464, C.3, LYS271) CD( 465, C.3,
LYS271)
CE( 466, C.3, LYS271) CA( 473, C.3, THR272) C( 474, C.2,
THR272) CB( 476, C.3, THR272) CG2( 477, C.3, THR272)
CA( 482, C.3, LEU273) C( 483, C.2, LEU273) CB( 485, C.3,
LEU273)
CG( 486, C.3, LEU273) CD1( 487, C.3, LEU273) CD2( 488, C.3,
LEU273) CA( 491, C.3, LYS274) C( 492, C.2, LYS274)
CB( 494, C.3, LYS274) CG( 495, C.3, LYS274) CD( 496, C.3,
LYS274)
CE( 497, C.3, LYS274) CA( 504, C.3, GLU275) C( 505, C.2,
GLU275) CB( 507, C.3, GLU275) CG( 508, C.3, GLU275)
CD( 509, C.2, GLU275) CA( 514, C.3, ASP276) C( 515, C.2,
ASP276)
CB( 517, C.3, ASP276) CG( 518, C.2, ASP276) CA( 523, C.3,
THR277) C( 524, C.2, THR277) CB( 526, C.3, THR277)
CG2( 527, C.3, THR277) CA( 532, C.3, MET278) C( 533, C.2,
MET278)
CB( 535, C.3, MET278) CG( 536, C.3, MET278) SD( 537, S.3,
MET278) CE( 538, C.3, MET278) CA( 541, C.3, GLU279)
C( 542, C.2, GLU279) CB( 544, C.3, GLU279) CG( 545, C.3, GLU279)

CD( 546, C.2, GLU279) CA( 551, C.3, VAL280) C( 552, C.2,
VAL280) CB( 554, C.3, VAL280) CG1( 555, C.3, VAL280)
CG2( 556, C.3, VAL280) CA( 559, C.3, GLU281) C( 560, C.2,
GLU281)
CB( 562, C.3, GLU281) CG( 563, C.3, GLU281) CD( 564, C.2,
GLU281) CA( 569, C.3, GLU282) C( 570, C.2, GLU282)
CB( 572, C.3, GLU282) CG( 573, C.3, GLU282) CD( 574, C.2,
GLU282)
CA( 579, C.3, PHE283) C( 580, C.2, PHE283) CB( 582, C.3,
PHE283) CG( 583, C.ar, PHE283) CD1( 584, C.ar, PHE283)
CD2( 585, C.ar, PHE283) CE1( 586, C.ar, PHE283) CE2( 587, C.ar,
PHE283)
CZ( 588, C.ar, PHE283) CA( 591, C.3, LEU284) C( 592, C.2,
LEU284) CB( 594, C.3, LEU284) CG( 595, C.3, LEU284)
CD1( 596, C.3, LEU284) CD2( 597, C.3, LEU284) CA( 600, C.3,
LYS285)
C( 601, C.2, LYS285) CB( 603, C.3, LYS285) CG( 604, C.3,
LYS285) CD( 605, C.3, LYS285) CE( 606, C.3, LYS285)
CA( 613, C.3, GLU286) C( 614, C.2, GLU286) CB( 616, C.3,
GLU286)
CG( 617, C.3, GLU286) CD( 618, C.2, GLU286) CA( 623, C.3,
ALA287) C( 624, C.2, ALA287) CB( 626, C.3, ALA287)
CA( 629, C.3, ALA288) C( 630, C.2, ALA288) CB( 632, C.3,
ALA288)
CA( 635, C.3, VAL289) C( 636, C.2, VAL289) CB( 638, C.3,
VAL289) CG1( 639, C.3, VAL289) CG2( 640, C.3, VAL289)
CA( 643, C.3, MET290) C( 644, C.2, MET290) CB( 646, C.3,
MET290)
CG( 647, C.3, MET290) SD( 648, S.3, MET290) CE( 649, C.3,
MET290) CA( 652, C.3, LYS291) C( 653, C.2, LYS291)
CB( 655, C.3, LYS291) CG( 656, C.3, LYS291) CD( 657, C.3,
LYS291)
CE( 658, C.3, LYS291) CA( 665, C.3, GLU292) C( 666, C.2,
GLU292) CB( 668, C.3, GLU292) CG( 669, C.3, GLU292)
CD( 670, C.2, GLU292) CA( 675, C.3, ILE293) C( 676, C.2,
ILE293)
CB( 678, C.3, ILE293) CG1( 679, C.3, ILE293) CG2( 680, C.3,
ILE293) CD1( 681, C.3, ILE293) CA( 684, C.3, LYS294)
C( 685, C.2, LYS294) CB( 687, C.3, LYS294) CG( 688, C.3, LYS294)

CD( 689, C.3, LYS294) CE( 690, C.3, LYS294) CA( 697, C.3,
HIS295) C( 698, C.2, HIS295) CB( 700, C.3, HIS295)
CG( 701, C.2, HIS295) CD2( 702, C.2, HIS295) CE1( 705, C.2,
HIS295)
N( 708, N.am, PRO296) CA( 709, C.3, PRO296) C( 710, C.2,
PRO296) CB( 712, C.3, PRO296) CG( 713, C.3, PRO296)
CD( 714, C.3, PRO296) CA( 717, C.3, ASN297) C( 718, C.2,
ASN297)
CB( 720, C.3, ASN297) CG( 721, C.2, ASN297) CA( 728, C.3,
LEU298) C( 729, C.2, LEU298) CB( 731, C.3, LEU298)
CG( 732, C.3, LEU298) CD1( 733, C.3, LEU298) CD2( 734, C.3,
LEU298)
CA( 737, C.3, VAL299) C( 738, C.2, VAL299) CB( 740, C.3,
VAL299) CG1( 741, C.3, VAL299) CG2( 742, C.3, VAL299)
CA( 745, C.3, GLN300) C( 746, C.2, GLN300) CB( 748, C.3,
GLN300)
CG( 749, C.3, GLN300) CD( 750, C.2, GLN300) CA( 757, C.3,
LEU301) C( 758, C.2, LEU301) CB( 760, C.3, LEU301)
CG( 761, C.3, LEU301) CD1( 762, C.3, LEU301) CD2( 763, C.3,
LEU301)
CA( 766, C.3, LEU302) C( 767, C.2, LEU302) CB( 769, C.3,
LEU302) CG( 770, C.3, LEU302) CD1( 771, C.3, LEU302)
CD2( 772, C.3, LEU302) CA( 775, C.3, GLY303) C( 776, C.2,
GLY303)
CA( 780, C.3, VAL304) C( 781, C.2, VAL304) CB( 783, C.3,
VAL304) CG1( 784, C.3, VAL304) CG2( 785, C.3, VAL304)
CA( 788, C.3, CYS305) C( 789, C.2, CYS305) CB( 791, C.3,
CYS305)
SG( 792, S.3, CYS305) CA( 795, C.3, THR306) C( 796, C.2,
THR306) CB( 798, C.3, THR306) CG2( 799, C.3, THR306)
CA( 804, C.3, ARG307) C( 805, C.2, ARG307) CB( 807, C.3,
ARG307)
CG( 808, C.3, ARG307) CD( 809, C.3, ARG307) CZ( 812,C.cat,
ARG307) CA( 821, C.3, GLU308) C( 822, C.2, GLU308)
CB( 824, C.3, GLU308) CG( 825, C.3, GLU308) CD( 826, C.2,
GLU308)
N( 829, N.am, PRO309) CA( 830, C.3, PRO309) C( 831, C.2,
PRO309) CB( 833, C.3, PRO309) CG( 834, C.3, PRO309)
CD( 835, C.3, PRO309) N( 836, N.am, PRO310) CA( 837, C.3,
PRO310)
C( 838, C.2, PRO310) CB( 840, C.3, PRO310) CG( 841, C.3,
PRO310) CD( 842, C.3, PRO310) CA( 845, C.3, PHE311)
C( 846, C.2, PHE311) CB( 848, C.3, PHE311) CG( 849, C.ar, PHE311)

CD1( 850, C.ar, PHE311) CD2( 851, C.ar, PHE311) CE1( 852, C.ar,
PHE311) CE2( 853, C.ar, PHE311) CZ( 854, C.ar, PHE311)
CA( 857, C.3, TYR312) C( 858, C.2, TYR312) CB( 860, C.3,
TYR312)
CG( 861, C.ar, TYR312) CD1( 862, C.ar, TYR312) CD2( 863, C.ar,
TYR312) CE1( 864, C.ar, TYR312) CE2( 865, C.ar, TYR312)
CZ( 866, C.ar, TYR312) CA( 871, C.3, ILE313) C( 872, C.2,
ILE313)
CB( 874, C.3, ILE313) CG1( 875, C.3, ILE313) CG2( 876, C.3,
ILE313) CD1( 877, C.3, ILE313) CA( 880, C.3, ILE314)
C( 881, C.2, ILE314) CB( 883, C.3, ILE314) CG1( 884, C.3, ILE314)

CG2( 885, C.3, ILE314) CD1( 886, C.3, ILE314) CA( 889, C.3,
THR315) C( 890, C.2, THR315) CB( 892, C.3, THR315)
CG2( 893, C.3, THR315) CA( 898, C.3, GLU316) C( 899, C.2,
GLU316)
CB( 901, C.3, GLU316) CG( 902, C.3, GLU316) CD( 903, C.2,
GLU316) CA( 908, C.3, PHE317) C( 909, C.2, PHE317)
CB( 911, C.3, PHE317) CG( 912, C.ar, PHE317) CD1( 913, C.ar,
PHE317)
CD2( 914, C.ar, PHE317) CE1( 915, C.ar, PHE317) CE2( 916, C.ar,
PHE317) CZ( 917, C.ar, PHE317) CA( 920, C.3, MET318)
C( 921, C.2, MET318) CB( 923, C.3, MET318) CG( 924, C.3, MET318)

SD( 925, S.3, MET318) CE( 926, C.3, MET318) CA( 929, C.3,
THR319) C( 930, C.2, THR319) CB( 932, C.3, THR319)
CG2( 933, C.3, THR319) CA( 938, C.3, TYR320) C( 939, C.2,
TYR320)
CB( 941, C.3, TYR320) CG( 942, C.ar, TYR320) CD1( 943, C.ar,
TYR320) CD2( 944, C.ar, TYR320) CE1( 945, C.ar, TYR320)
CE2( 946, C.ar, TYR320) CZ( 947, C.ar, TYR320) CA( 952, C.3,
GLY321)
C( 953, C.2, GLY321) CA( 957, C.3, ASN322) C( 958, C.2,
ASN322) CB( 960, C.3, ASN322) CG( 961, C.2, ASN322)
CA( 968, C.3, LEU323) C( 969, C.2, LEU323) CB( 971, C.3,
LEU323)
CG( 972, C.3, LEU323) CD1( 973, C.3, LEU323) CD2( 974, C.3,
LEU323) CA( 977, C.3, LEU324) C( 978, C.2, LEU324)
CB( 980, C.3, LEU324) CG( 981, C.3, LEU324) CD1( 982, C.3,
LEU324)
CD2( 983, C.3, LEU324) CA( 986, C.3, ASP325) C( 987, C.2,
ASP325) CB( 989, C.3, ASP325) CG( 990, C.2, ASP325)
CA( 995, C.3, TYR326) C( 996, C.2, TYR326) CB( 998, C.3,
TYR326)
CG( 999, C.ar, TYR326) CD1(1000, C.ar, TYR326) CD2(1001, C.ar,
TYR326) CE1(1002, C.ar, TYR326) CE2(1003, C.ar, TYR326)
CZ(1004, C.ar, TYR326) CA(1009, C.3, LEU327) C(1010, C.2,
LEU327)
CB(1012, C.3, LEU327) CG(1013, C.3, LEU327) CD1(1014, C.3,
LEU327) CD2(1015, C.3, LEU327) CA(1018, C.3, ARG328)
C(1019, C.2, ARG328) CB(1021, C.3, ARG328) CG(1022, C.3, ARG328)

CD(1023, C.3, ARG328) CZ(1026,C.cat, ARG328) CA(1035, C.3,

GLU329) C(1036, C.2, GLU329) CB(1038, C.3, GLU329)
CG(1039, C.3, GLU329) CD(1040, C.2, GLU329) CA(1045, C.3,
CYS330)
C(1046, C.2, CYS330) CB(1048, C.3, CYS330) SG(1049, S.3,
CYS330) CA(1052, C.3, ASN331) C(1053, C.2, ASN331)
CB(1055, C.3, ASN331) CG(1056, C.2, ASN331) CA(1063, C.3,
ARG332)
C(1064, C.2, ARG332) CB(1066, C.3, ARG332) CG(1067, C.3,
ARG332) CD(1068, C.3, ARG332) CZ(1071,C.cat, ARG332)
CA(1080, C.3, GLN333) C(1081, C.2, GLN333) CB(1083, C.3,
GLN333)
CG(1084, C.3, GLN333) CD(1085, C.2, GLN333) CA(1092, C.3,
GLU334) C(1093, C.2, GLU334) CB(1095, C.3, GLU334)
CG(1096, C.3, GLU334) CD(1097, C.2, GLU334) CA(1102, C.3,
VAL335)
C(1103, C.2, VAL335) CB(1105, C.3, VAL335) CG1(1106, C.3,
VAL335) CG2(1107, C.3, VAL335) CA(1110, C.3, SER336)
C(1111, C.2, SER336) CB(1113, C.3, SER336) CA(1118, C.3, ALA337)

C(1119, C.2, ALA337) CB(1121, C.3, ALA337) CA(1124, C.3,

VAL338) C(1125, C.2, VAL338) CB(1127, C.3, VAL338)
CG1(1128, C.3, VAL338) CG2(1129, C.3, VAL338) CA(1132, C.3,
VAL339)
 C(1133, C.2, VAL339) CB(1135, C.3, VAL339) CG1(1136, C.3,
VAL339) CG2(1137, C.3, VAL339) CA(1140, C.3, LEU340)
C(1141, C.2, LEU340) CB(1143, C.3, LEU340) CG(1144, C.3, LEU340)

CD1(1145, C.3, LEU340) CD2(1146, C.3, LEU340) CA(1149, C.3,

LEU341) C(1150, C.2, LEU341) CB(1152, C.3, LEU341)
CG(1153, C.3, LEU341) CD1(1154, C.3, LEU341) CD2(1155, C.3,
LEU341)
CA(1158, C.3, TYR342) C(1159, C.2, TYR342) CB(1161, C.3,
TYR342) CG(1162, C.ar, TYR342) CD1(1163, C.ar, TYR342)
CD2(1164, C.ar, TYR342) CE1(1165, C.ar, TYR342) CE2(1166, C.ar,
TYR342)
CZ(1167, C.ar, TYR342) CA(1172, C.3, MET343) C(1173, C.2,
MET343) CB(1175, C.3, MET343) CG(1176, C.3, MET343)
SD(1177, S.3, MET343) CE(1178, C.3, MET343) CA(1181, C.3,
ALA344)
C(1182, C.2, ALA344) CB(1184, C.3, ALA344) CA(1187, C.3,
THR345) C(1188, C.2, THR345) CB(1190, C.3, THR345)
CG2(1191, C.3, THR345) CA(1196, C.3, GLN346) C(1197, C.2,
GLN346)
CB(1199, C.3, GLN346) CG(1200, C.3, GLN346) CD(1201, C.2,
GLN346) CA(1208, C.3, ILE347) C(1209, C.2, ILE347)
CB(1211, C.3, ILE347) CG1(1212, C.3, ILE347) CG2(1213, C.3,
ILE347)
CD1(1214, C.3, ILE347) CA(1217, C.3, SER348) C(1218, C.2,
SER348) CB(1220, C.3, SER348) CA(1225, C.3, SER349)
C(1226, C.2, SER349) CB(1228, C.3, SER349) CA(1233, C.3, ALA350)

C(1234, C.2, ALA350) CB(1236, C.3, ALA350) CA(1239, C.3,

MET351) C(1240, C.2, MET351) CB(1242, C.3, MET351)
CG(1243, C.3, MET351) SD(1244, S.3, MET351) CE(1245, C.3,
MET351)
CA(1248, C.3, GLU352) C(1249, C.2, GLU352) CB(1251, C.3,
GLU352) CG(1252, C.3, GLU352) CD(1253, C.2, GLU352)
CA(1258, C.3, TYR353) C(1259, C.2, TYR353) CB(1261, C.3,
TYR353)
CG(1262, C.ar, TYR353) CD1(1263, C.ar, TYR353) CD2(1264, C.ar,
TYR353) CE1(1265, C.ar, TYR353) CE2(1266, C.ar, TYR353)
CZ(1267, C.ar, TYR353) CA(1272, C.3, LEU354) C(1273, C.2,
LEU354)
CB(1275, C.3, LEU354) CG(1276, C.3, LEU354) CD1(1277, C.3,
LEU354) CD2(1278, C.3, LEU354) CA(1281, C.3, GLU355)
C(1282, C.2, GLU355) CB(1284, C.3, GLU355) CG(1285, C.3, GLU355)

CD(1286, C.2, GLU355) CA(1291, C.3, LYS356) C(1292, C.2,

LYS356) CB(1294, C.3, LYS356) CG(1295, C.3, LYS356)
CD(1296, C.3, LYS356) CE(1297, C.3, LYS356) CA(1304, C.3,
LYS357)
C(1305, C.2, LYS357) CB(1307, C.3, LYS357) CG(1308, C.3,
LYS357) CD(1309, C.3, LYS357) CE(1310, C.3, LYS357)
CA(1317, C.3, ASN358) C(1318, C.2, ASN358) CB(1320, C.3,
ASN358)
CG(1321, C.2, ASN358) CA(1328, C.3, PHE359) C(1329, C.2,
PHE359) CB(1331, C.3, PHE359) CG(1332, C.ar, PHE359)
CD1(1333, C.ar, PHE359) CD2(1334, C.ar, PHE359) CE1(1335, C.ar,
PHE359)
CE2(1336, C.ar, PHE359) CZ(1337, C.ar, PHE359) CA(1340, C.3,
ILE360) C(1341, C.2, ILE360) CB(1343, C.3, ILE360)
CG1(1344, C.3, ILE360) CG2(1345, C.3, ILE360) CD1(1346, C.3,
ILE360)
CA(1349, C.3, HIS361) C(1350, C.2, HIS361) CB(1352, C.3,
HIS361) CG(1353, C.2, HIS361) CD2(1354, C.2, HIS361)
CE1(1357, C.2, HIS361) CA(1362, C.3, ARG362) C(1363, C.2,
ARG362)
CB(1365, C.3, ARG362) CG(1366, C.3, ARG362) CD(1367, C.3,
ARG362) CZ(1370,C.cat, ARG362) CA(1379, C.3, ASP363)
C(1380, C.2, ASP363) CB(1382, C.3, ASP363) CG(1383, C.2, ASP363)

CA(1388, C.3, LEU364) C(1389, C.2, LEU364) CB(1391, C.3,

LEU364) CG(1392, C.3, LEU364) CD1(1393, C.3, LEU364)
CD2(1394, C.3, LEU364) CA(1397, C.3, ALA365) C(1398, C.2,
ALA365)
CB(1400, C.3, ALA365) CA(1403, C.3, ALA366) C(1404, C.2,
ALA366) CB(1406, C.3, ALA366) CA(1409, C.3, ARG367)
C(1410, C.2, ARG367) CB(1412, C.3, ARG367) CG(1413, C.3, ARG367)

CD(1414, C.3, ARG367) CZ(1417,C.cat, ARG367) CA(1426, C.3,

ASN368) C(1427, C.2, ASN368) CB(1429, C.3, ASN368)
CG(1430, C.2, ASN368) CA(1437, C.3, CYS369) C(1438, C.2,
CYS369)
CB(1440, C.3, CYS369) SG(1441, S.3, CYS369) CA(1444, C.3,
LEU370) C(1445, C.2, LEU370) CB(1447, C.3, LEU370)
CG(1448, C.3, LEU370) CD1(1449, C.3, LEU370) CD2(1450, C.3,
LEU370)
CA(1453, C.3, VAL371) C(1454, C.2, VAL371) CB(1456, C.3,
VAL371) CG1(1457, C.3, VAL371) CG2(1458, C.3, VAL371)
CA(1461, C.3, GLY372) C(1462, C.2, GLY372) CA(1466, C.3,
GLU373)
C(1467, C.2, GLU373) CB(1469, C.3, GLU373) CG(1470, C.3,
GLU373) CD(1471, C.2, GLU373) CA(1476, C.3, ASN374)
C(1477, C.2, ASN374) CB(1479, C.3, ASN374) CG(1480, C.2, ASN374)

CA(1487, C.3, HIS375) C(1488, C.2, HIS375) CB(1490, C.3,

HIS375) CG(1491, C.2, HIS375) CD2(1492, C.2, HIS375)
CE1(1495, C.2, HIS375) CA(1500, C.3, LEU376) C(1501, C.2,
LEU376)
CB(1503, C.3, LEU376) CG(1504, C.3, LEU376) CD1(1505, C.3,
LEU376) CD2(1506, C.3, LEU376) CA(1509, C.3, VAL377)
C(1510, C.2, VAL377) CB(1512, C.3, VAL377) CG1(1513, C.3, VAL377)

CG2(1514, C.3, VAL377) CA(1517, C.3, LYS378) C(1518, C.2,

LYS378) CB(1520, C.3, LYS378) CG(1521, C.3, LYS378)
CD(1522, C.3, LYS378) CE(1523, C.3, LYS378) CA(1530, C.3,
VAL379)
C(1531, C.2, VAL379) CB(1533, C.3, VAL379) CG1(1534, C.3,
VAL379) CG2(1535, C.3, VAL379) CA(1538, C.3, ALA380)
C(1539, C.2, ALA380) CB(1541, C.3, ALA380) CA(1544, C.3, ASP381)

C(1545, C.2, ASP381) CB(1547, C.3, ASP381) CG(1548, C.2,

ASP381) CA(1553, C.3, PHE382) C(1554, C.2, PHE382)
CB(1556, C.3, PHE382) CG(1557, C.ar, PHE382) CD1(1558, C.ar,
PHE382)
CD2(1559, C.ar, PHE382) CE1(1560, C.ar, PHE382) CE2(1561, C.ar,
PHE382) CZ(1562, C.ar, PHE382) CA(1565, C.3, GLY383)
C(1566, C.2, GLY383) CA(1570, C.3, LEU384) C(1571, C.2, LEU384)

CB(1573, C.3, LEU384) CG(1574, C.3, LEU384) CD1(1575, C.3,

LEU384) CD2(1576, C.3, LEU384) CA(1579, C.3, SER385)
C(1580, C.2, SER385) CB(1582, C.3, SER385) CA(1587, C.3, ARG386)

C(1588, C.2, ARG386) CB(1590, C.3, ARG386) CG(1591, C.3,

ARG386) CD(1592, C.3, ARG386) CZ(1595,C.cat, ARG386)
CA(1604, C.3, LEU387) C(1605, C.2, LEU387) CB(1607, C.3,
LEU387)
CG(1608, C.3, LEU387) CD1(1609, C.3, LEU387) CD2(1610, C.3,
LEU387) CA(1613, C.3, MET388) C(1614, C.2, MET388)
CB(1616, C.3, MET388) CG(1617, C.3, MET388) SD(1618, S.3,
MET388)
CE(1619, C.3, MET388) CA(1622, C.3, THR389) C(1623, C.2,
THR389) CB(1625, C.3, THR389) CG2(1626, C.3, THR389)
CA(1631, C.3, GLY390) C(1632, C.2, GLY390) CA(1636, C.3,
ASP391)
C(1637, C.2, ASP391) CB(1639, C.3, ASP391) CG(1640, C.2,
ASP391) CA(1645, C.3, THR392) C(1646, C.2, THR392)
CB(1648, C.3, THR392) CG2(1649, C.3, THR392) CA(1654, C.3,
TYR393)
C(1655, C.2, TYR393) CB(1657, C.3, TYR393) CG(1658, C.ar,
TYR393) CD1(1659, C.ar, TYR393) CD2(1660, C.ar, TYR393)
CE1(1661, C.ar, TYR393) CE2(1662, C.ar, TYR393) CZ(1663, C.ar,
TYR393)
CA(1668, C.3, THR394) C(1669, C.2, THR394) CB(1671, C.3,
THR394) CG2(1672, C.3, THR394) CA(1677, C.3, ALA395)
C(1678, C.2, ALA395) CB(1680, C.3, ALA395) CA(1683, C.3, HIS396)

C(1684, C.2, HIS396) CB(1686, C.3, HIS396) CG(1687, C.2,

HIS396) CD2(1688, C.2, HIS396) CE1(1691, C.2, HIS396)
CA(1696, C.3, ALA397) C(1697, C.2, ALA397) CB(1699, C.3,
ALA397)
CA(1702, C.3, GLY398) C(1703, C.2, GLY398) CA(1707, C.3,
ALA399) C(1708, C.2, ALA399) CB(1710, C.3, ALA399)
CA(1713, C.3, LYS400) C(1714, C.2, LYS400) CB(1716, C.3,
LYS400)
CG(1717, C.3, LYS400) CD(1718, C.3, LYS400) CE(1719, C.3,
LYS400) CA(1726, C.3, PHE401) C(1727, C.2, PHE401)
CB(1729, C.3, PHE401) CG(1730, C.ar, PHE401) CD1(1731, C.ar,
PHE401)
CD2(1732, C.ar, PHE401) CE1(1733, C.ar, PHE401) CE2(1734, C.ar,
PHE401) CZ(1735, C.ar, PHE401) N(1736, N.am, PRO402)
CA(1737, C.3, PRO402) C(1738, C.2, PRO402) CB(1740, C.3,
PRO402)
CG(1741, C.3, PRO402) CD(1742, C.3, PRO402) CA(1745, C.3,
ILE403) C(1746, C.2, ILE403) CB(1748, C.3, ILE403)
CG1(1749, C.3, ILE403) CG2(1750, C.3, ILE403) CD1(1751, C.3,
ILE403)
CA(1754, C.3, LYS404) C(1755, C.2, LYS404) CB(1757, C.3,
LYS404) CG(1758, C.3, LYS404) CD(1759, C.3, LYS404)
CE(1760, C.3, LYS404) CA(1767, C.3, TRP405) C(1768, C.2,
TRP405)
CB(1770, C.3, TRP405) CG(1771, C.2, TRP405) CD1(1772, C.2,
TRP405) CD2(1773, C.2, TRP405) CE2(1774, C.2, TRP405)
CE3(1775, C.2, TRP405) CZ2(1778, C.2, TRP405) CZ3(1779, C.2,
TRP405)
CH2(1780, C.2, TRP405) CA(1783, C.3, THR406) C(1784, C.2,
THR406) CB(1786, C.3, THR406) CG2(1787, C.3, THR406)
CA(1792, C.3, ALA407) C(1793, C.2, ALA407) CB(1795, C.3,
ALA407)
N(1796, N.am, PRO408) CA(1797, C.3, PRO408) C(1798, C.2,
PRO408) CB(1800, C.3, PRO408) CG(1801, C.3, PRO408)
CD(1802, C.3, PRO408) CA(1805, C.3, GLU409) C(1806, C.2,
GLU409)
CB(1808, C.3, GLU409) CG(1809, C.3, GLU409) CD(1810, C.2,
GLU409) CA(1815, C.3, SER410) C(1816, C.2, SER410)
CB(1818, C.3, SER410) CA(1823, C.3, LEU411) C(1824, C.2,
LEU411)
CB(1826, C.3, LEU411) CG(1827, C.3, LEU411) CD1(1828, C.3,
LEU411) CD2(1829, C.3, LEU411) CA(1832, C.3, ALA412)
C(1833, C.2, ALA412) CB(1835, C.3, ALA412) CA(1838, C.3, TYR413)

C(1839, C.2, TYR413) CB(1841, C.3, TYR413) CG(1842, C.ar,

TYR413) CD1(1843, C.ar, TYR413) CD2(1844, C.ar, TYR413)
CE1(1845, C.ar, TYR413) CE2(1846, C.ar, TYR413) CZ(1847, C.ar,
TYR413)
CA(1852, C.3, ASN414) C(1853, C.2, ASN414) CB(1855, C.3,
ASN414) CG(1856, C.2, ASN414) CA(1863, C.3, LYS415)
C(1864, C.2, LYS415) CB(1866, C.3, LYS415) CG(1867, C.3, LYS415)

CD(1868, C.3, LYS415) CE(1869, C.3, LYS415) CA(1876, C.3,

PHE416) C(1877, C.2, PHE416) CB(1879, C.3, PHE416)
CG(1880, C.ar, PHE416) CD1(1881, C.ar, PHE416) CD2(1882, C.ar,
PHE416)
CE1(1883, C.ar, PHE416) CE2(1884, C.ar, PHE416) CZ(1885, C.ar,
PHE416) CA(1888, C.3, SER417) C(1889, C.2, SER417)
CB(1891, C.3, SER417) CA(1896, C.3, ILE418) C(1897, C.2,
ILE418)
CB(1899, C.3, ILE418) CG1(1900, C.3, ILE418) CG2(1901, C.3,
ILE418) CD1(1902, C.3, ILE418) CA(1905, C.3, LYS419)
C(1906, C.2, LYS419) CB(1908, C.3, LYS419) CG(1909, C.3, LYS419)

CD(1910, C.3, LYS419) CE(1911, C.3, LYS419) CA(1918, C.3,

SER420) C(1919, C.2, SER420) CB(1921, C.3, SER420)
CA(1926, C.3, ASP421) C(1927, C.2, ASP421) CB(1929, C.3,
ASP421)
CG(1930, C.2, ASP421) CA(1935, C.3, VAL422) C(1936, C.2,
VAL422) CB(1938, C.3, VAL422) CG1(1939, C.3, VAL422)
CG2(1940, C.3, VAL422) CA(1943, C.3, TRP423) C(1944, C.2,
TRP423)
CB(1946, C.3, TRP423) CG(1947, C.2, TRP423) CD1(1948, C.2,
TRP423) CD2(1949, C.2, TRP423) CE2(1950, C.2, TRP423)
CE3(1951, C.2, TRP423) CZ2(1954, C.2, TRP423) CZ3(1955, C.2,
TRP423)
CH2(1956, C.2, TRP423) CA(1959, C.3, ALA424) C(1960, C.2,
ALA424) CB(1962, C.3, ALA424) CA(1965, C.3, PHE425)
C(1966, C.2, PHE425) CB(1968, C.3, PHE425) CG(1969, C.ar, PHE425)

CD1(1970, C.ar, PHE425) CD2(1971, C.ar, PHE425) CE1(1972, C.ar,

PHE425) CE2(1973, C.ar, PHE425) CZ(1974, C.ar, PHE425)
CA(1977, C.3, GLY426) C(1978, C.2, GLY426) CA(1982, C.3,
VAL427)
C(1983, C.2, VAL427) CB(1985, C.3, VAL427) CG1(1986, C.3,
VAL427) CG2(1987, C.3, VAL427) CA(1990, C.3, LEU428)
C(1991, C.2, LEU428) CB(1993, C.3, LEU428) CG(1994, C.3, LEU428)

CD1(1995, C.3, LEU428) CD2(1996, C.3, LEU428) CA(1999, C.3,

LEU429) C(2000, C.2, LEU429) CB(2002, C.3, LEU429)
CG(2003, C.3, LEU429) CD1(2004, C.3, LEU429) CD2(2005, C.3,
LEU429)
 CA(2008, C.3, TRP430) C(2009, C.2, TRP430) CB(2011, C.3,
TRP430) CG(2012, C.2, TRP430) CD1(2013, C.2, TRP430)
CD2(2014, C.2, TRP430) CE2(2015, C.2, TRP430) CE3(2016, C.2,
TRP430)
CZ2(2019, C.2, TRP430) CZ3(2020, C.2, TRP430) CH2(2021, C.2,
TRP430) CA(2024, C.3, GLU431) C(2025, C.2, GLU431)
CB(2027, C.3, GLU431) CG(2028, C.3, GLU431) CD(2029, C.2,
GLU431)
CA(2034, C.3, ILE432) C(2035, C.2, ILE432) CB(2037, C.3,
ILE432) CG1(2038, C.3, ILE432) CG2(2039, C.3, ILE432)
CD1(2040, C.3, ILE432) CA(2043, C.3, ALA433) C(2044, C.2,
ALA433)
CB(2046, C.3, ALA433) CA(2049, C.3, THR434) C(2050, C.2,
THR434) CB(2052, C.3, THR434) CG2(2053, C.3, THR434)
CA(2058, C.3, TYR435) C(2059, C.2, TYR435) CB(2061, C.3,
TYR435)
CG(2062, C.ar, TYR435) CD1(2063, C.ar, TYR435) CD2(2064, C.ar,
TYR435) CE1(2065, C.ar, TYR435) CE2(2066, C.ar, TYR435)
CZ(2067, C.ar, TYR435) CA(2072, C.3, GLY436) C(2073, C.2,
GLY436)
CA(2077, C.3, MET437) C(2078, C.2, MET437) CB(2080, C.3,
MET437) CG(2081, C.3, MET437) SD(2082, S.3, MET437)
CE(2083, C.3, MET437) CA(2086, C.3, SER438) C(2087, C.2,
SER438)
CB(2089, C.3, SER438) N(2092, N.am, PRO439) CA(2093, C.3,
PRO439) C(2094, C.2, PRO439) CB(2096, C.3, PRO439)
CG(2097, C.3, PRO439) CD(2098, C.3, PRO439) CA(2101, C.3,
TYR440)
C(2102, C.2, TYR440) CB(2104, C.3, TYR440) CG(2105, C.ar,
TYR440) CD1(2106, C.ar, TYR440) CD2(2107, C.ar, TYR440)
CE1(2108, C.ar, TYR440) CE2(2109, C.ar, TYR440) CZ(2110, C.ar,
TYR440)
N(2113, N.am, PRO441) CA(2114, C.3, PRO441) C(2115, C.2,
PRO441) CB(2117, C.3, PRO441) CG(2118, C.3, PRO441)
CD(2119, C.3, PRO441) CA(2122, C.3, GLY442) C(2123, C.2,
GLY442)
CA(2127, C.3, ILE443) C(2128, C.2, ILE443) CB(2130, C.3,
ILE443) CG1(2131, C.3, ILE443) CG2(2132, C.3, ILE443)
CD1(2133, C.3, ILE443) CA(2136, C.3, ASP444) C(2137, C.2,
ASP444)
CB(2139, C.3, ASP444) CG(2140, C.2, ASP444) CA(2145, C.3,
LEU445) C(2146, C.2, LEU445) CB(2148, C.3, LEU445)
CG(2149, C.3, LEU445) CD1(2150, C.3, LEU445) CD2(2151, C.3,
LEU445)
CA(2154, C.3, SER446) C(2155, C.2, SER446) CB(2157, C.3,
SER446) CA(2162, C.3, GLN447) C(2163, C.2, GLN447)
CB(2165, C.3, GLN447) CG(2166, C.3, GLN447) CD(2167, C.2,
GLN447)
CA(2174, C.3, VAL448) C(2175, C.2, VAL448) CB(2177, C.3,
VAL448) CG1(2178, C.3, VAL448) CG2(2179, C.3, VAL448)
CA(2182, C.3, TYR449) C(2183, C.2, TYR449) CB(2185, C.3,
TYR449)
CG(2186, C.ar, TYR449) CD1(2187, C.ar, TYR449) CD2(2188, C.ar,
TYR449) CE1(2189, C.ar, TYR449) CE2(2190, C.ar, TYR449)
CZ(2191, C.ar, TYR449) CA(2196, C.3, GLU450) C(2197, C.2,
GLU450)
CB(2199, C.3, GLU450) CG(2200, C.3, GLU450) CD(2201, C.2,
GLU450) CA(2206, C.3, LEU451) C(2207, C.2, LEU451)
CB(2209, C.3, LEU451) CG(2210, C.3, LEU451) CD1(2211, C.3,
LEU451)
CD2(2212, C.3, LEU451) CA(2215, C.3, LEU452) C(2216, C.2,
LEU452) CB(2218, C.3, LEU452) CG(2219, C.3, LEU452)
CD1(2220, C.3, LEU452) CD2(2221, C.3, LEU452) CA(2224, C.3,
GLU453)
C(2225, C.2, GLU453) CB(2227, C.3, GLU453) CG(2228, C.3,
GLU453) CD(2229, C.2, GLU453) CA(2234, C.3, LYS454)
C(2235, C.2, LYS454) CB(2237, C.3, LYS454) CG(2238, C.3, LYS454)

CD(2239, C.3, LYS454) CE(2240, C.3, LYS454) CA(2247, C.3,

ASP455) C(2248, C.2, ASP455) CB(2250, C.3, ASP455)
CG(2251, C.2, ASP455) CA(2256, C.3, TYR456) C(2257, C.2,
TYR456)
CB(2259, C.3, TYR456) CG(2260, C.ar, TYR456) CD1(2261, C.ar,
TYR456) CD2(2262, C.ar, TYR456) CE1(2263, C.ar, TYR456)
CE2(2264, C.ar, TYR456) CZ(2265, C.ar, TYR456) CA(2270, C.3,
ARG457)
C(2271, C.2, ARG457) CB(2273, C.3, ARG457) CG(2274, C.3,
ARG457) CD(2275, C.3, ARG457) CZ(2278,C.cat, ARG457)
CA(2287, C.3, MET458) C(2288, C.2, MET458) CB(2290, C.3,
MET458)
CG(2291, C.3, MET458) SD(2292, S.3, MET458) CE(2293, C.3,
MET458) CA(2296, C.3, GLU459) C(2297, C.2, GLU459)
CB(2299, C.3, GLU459) CG(2300, C.3, GLU459) CD(2301, C.2,
GLU459)
CA(2306, C.3, ARG460) C(2307, C.2, ARG460) CB(2309, C.3,
ARG460) CG(2310, C.3, ARG460) CD(2311, C.3, ARG460)
CZ(2314,C.cat, ARG460) N(2321, N.am, PRO461) CA(2322, C.3,
PRO461)
C(2323, C.2, PRO461) CB(2325, C.3, PRO461) CG(2326, C.3,
PRO461) CD(2327, C.3, PRO461) CA(2330, C.3, GLU462)
C(2331, C.2, GLU462) CB(2333, C.3, GLU462) CG(2334, C.3, GLU462)

CD(2335, C.2, GLU462) CA(2340, C.3, GLY463) C(2341, C.2,

GLY463) CA(2345, C.3, CYS464) C(2346, C.2, CYS464)
CB(2348, C.3, CYS464) SG(2349, S.3, CYS464) N(2350, N.am,
PRO465)
CA(2351, C.3, PRO465) C(2352, C.2, PRO465) CB(2354, C.3,
PRO465) CG(2355, C.3, PRO465) CD(2356, C.3, PRO465)
CA(2359, C.3, GLU466) C(2360, C.2, GLU466) CB(2362, C.3,
GLU466)
CG(2363, C.3, GLU466) CD(2364, C.2, GLU466) CA(2369, C.3,
LYS467) C(2370, C.2, LYS467) CB(2372, C.3, LYS467)
CG(2373, C.3, LYS467) CD(2374, C.3, LYS467) CE(2375, C.3,
LYS467)
CA(2382, C.3, VAL468) C(2383, C.2, VAL468) CB(2385, C.3,
VAL468) CG1(2386, C.3, VAL468) CG2(2387, C.3, VAL468)
CA(2390, C.3, TYR469) C(2391, C.2, TYR469) CB(2393, C.3,
TYR469)
CG(2394, C.ar, TYR469) CD1(2395, C.ar, TYR469) CD2(2396, C.ar,
TYR469) CE1(2397, C.ar, TYR469) CE2(2398, C.ar, TYR469)
CZ(2399, C.ar, TYR469) CA(2404, C.3, GLU470) C(2405, C.2,
GLU470)
CB(2407, C.3, GLU470) CG(2408, C.3, GLU470) CD(2409, C.2,
GLU470) CA(2414, C.3, LEU471) C(2415, C.2, LEU471)
CB(2417, C.3, LEU471) CG(2418, C.3, LEU471) CD1(2419, C.3,
LEU471)
CD2(2420, C.3, LEU471) CA(2423, C.3, MET472) C(2424, C.2,
MET472) CB(2426, C.3, MET472) CG(2427, C.3, MET472)
SD(2428, S.3, MET472) CE(2429, C.3, MET472) CA(2432, C.3,
ARG473)
C(2433, C.2, ARG473) CB(2435, C.3, ARG473) CG(2436, C.3,
ARG473) CD(2437, C.3, ARG473) CZ(2440,C.cat, ARG473)
CA(2449, C.3, ALA474) C(2450, C.2, ALA474) CB(2452, C.3,
ALA474)
CA(2455, C.3, CYS475) C(2456, C.2, CYS475) CB(2458, C.3,
CYS475) SG(2459, S.3, CYS475) CA(2462, C.3, TRP476)
C(2463, C.2, TRP476) CB(2465, C.3, TRP476) CG(2466, C.2, TRP476)

CD1(2467, C.2, TRP476) CD2(2468, C.2, TRP476) CE2(2469, C.2,

TRP476) CE3(2470, C.2, TRP476) CZ2(2473, C.2, TRP476)
CZ3(2474, C.2, TRP476) CH2(2475, C.2, TRP476) CA(2478, C.3,
GLN477)
C(2479, C.2, GLN477) CB(2481, C.3, GLN477) CG(2482, C.3,
GLN477) CD(2483, C.2, GLN477) CA(2490, C.3, TRP478)
C(2491, C.2, TRP478) CB(2493, C.3, TRP478) CG(2494, C.2, TRP478)

CD1(2495, C.2, TRP478) CD2(2496, C.2, TRP478) CE2(2497, C.2,

TRP478) CE3(2498, C.2, TRP478) CZ2(2501, C.2, TRP478)
CZ3(2502, C.2, TRP478) CH2(2503, C.2, TRP478) CA(2506, C.3,
ASN479)
C(2507, C.2, ASN479) CB(2509, C.3, ASN479) CG(2510, C.2,
ASN479) N(2515, N.am, PRO480) CA(2516, C.3, PRO480)
C(2517, C.2, PRO480) CB(2519, C.3, PRO480) CG(2520, C.3, PRO480)

CD(2521, C.3, PRO480) CA(2524, C.3, SER481) C(2525, C.2,

SER481) CB(2527, C.3, SER481) CA(2532, C.3, ASP482)
C(2533, C.2, ASP482) CB(2535, C.3, ASP482) CG(2536, C.2, ASP482)

CA(2541, C.3, ARG483) C(2542, C.2, ARG483) CB(2544, C.3,

ARG483) CG(2545, C.3, ARG483) CD(2546, C.3, ARG483)
CZ(2549,C.cat, ARG483) N(2556, N.am, PRO484) CA(2557, C.3,
PRO484)
C(2558, C.2, PRO484) CB(2560, C.3, PRO484) CG(2561, C.3,
PRO484) CD(2562, C.3, PRO484) CA(2565, C.3, SER485)
C(2566, C.2, SER485) CB(2568, C.3, SER485) CA(2573, C.3, PHE486)

C(2574, C.2, PHE486) CB(2576, C.3, PHE486) CG(2577, C.ar,

PHE486) CD1(2578, C.ar, PHE486) CD2(2579, C.ar, PHE486)
CE1(2580, C.ar, PHE486) CE2(2581, C.ar, PHE486) CZ(2582, C.ar,
PHE486)
CA(2585, C.3, ALA487) C(2586, C.2, ALA487) CB(2588, C.3,
ALA487) CA(2591, C.3, GLU488) C(2592, C.2, GLU488)
CB(2594, C.3, GLU488) CG(2595, C.3, GLU488) CD(2596, C.2,
GLU488)
CA(2601, C.3, ILE489) C(2602, C.2, ILE489) CB(2604, C.3,
ILE489) CG1(2605, C.3, ILE489) CG2(2606, C.3, ILE489)
CD1(2607, C.3, ILE489) CA(2610, C.3, HIS490) C(2611, C.2,
HIS490)
CB(2613, C.3, HIS490) CG(2614, C.2, HIS490) CD2(2615, C.2,
HIS490) CE1(2618, C.2, HIS490) CA(2623, C.3, GLN491)
C(2624, C.2, GLN491) CB(2626, C.3, GLN491) CG(2627, C.3, GLN491)

CD(2628, C.2, GLN491) CA(2635, C.3, ALA492) C(2636, C.2,

ALA492) CB(2638, C.3, ALA492) CA(2641, C.3, PHE493)
C(2642, C.2, PHE493) CB(2644, C.3, PHE493) CG(2645, C.ar, PHE493)

CD1(2646, C.ar, PHE493) CD2(2647, C.ar, PHE493) CE1(2648, C.ar,

PHE493) CE2(2649, C.ar, PHE493) CZ(2650, C.ar, PHE493)
CA(2653, C.3, GLU494) C(2654, C.2, GLU494) CB(2656, C.3,
GLU494)
CG(2657, C.3, GLU494) CD(2658, C.2, GLU494) CA(2663, C.3,
THR495) C(2664, C.2, THR495) CB(2666, C.3, THR495)
CG2(2667, C.3, THR495) CA(2672, C.3, MET496) C(2673, C.2,
MET496)
CB(2675, C.3, MET496) CG(2676, C.3, MET496) SD(2677, S.3,
MET496) CE(2678, C.3, MET496) CA(2681, C.3, PHE497)
C(2682, C.2, PHE497) CB(2684, C.3, PHE497) CG(2685, C.ar, PHE497)

CD1(2686, C.ar, PHE497) CD2(2687, C.ar, PHE497) CE1(2688, C.ar,

PHE497) CE2(2689, C.ar, PHE497) CZ(2690, C.ar, PHE497)
CA(2693, C.3, GLN498) C(2694, C.2, GLN498) CB(2696, C.3,
GLN498)
CG(2697, C.3, GLN498) CD(2698, C.2, GLN498)

HYDROGEN(473):
HN1( 2, H, MET225)[ch] HN2( 3, H, MET225)[ch] HN3( 4, H,
MET225)[ch] HN( 13, H, ASP226) HN( 29, H, SER228)
HG( 35, H, SER228) HN( 37, H, SER229) HG( 43, H,
SER229)
HN( 52, H, ASN231) HD21( 59, H, ASN231) HD22( 60, H,
ASN231) HN( 63, H, TYR232) HH( 75, H, TYR232)
HN( 77, H, ASP233) HN( 86, H, LYS234) HZ1( 95, H,
LYS234)[ch]
HZ2( 96, H, LYS234)[ch] HZ3( 97, H, LYS234)[ch] HN( 99, H,
TRP235) HE1( 110, H, TRP235) HN( 115, H, GLU236)
HN( 125, H, MET237) HN( 134, H, GLU238) HN( 144, H,
ARG239)
HE( 152, H, ARG239)[ch] HH11( 155, H, ARG239)[ch] HH12( 156, H,
ARG239)[ch] HH21( 158, H, ARG239)[ch] HH22( 159, H, ARG239)[ch]
HN( 161, H, THR240) HG1( 168, H, THR240) HN( 170, H,
ASP241)
HN( 179, H, ILE242) HN( 188, H, THR243) HG1( 195, H,
THR243) HN( 197, H, MET244) HN( 206, H, LYS245)
HZ1( 215, H, LYS245)[ch] HZ2( 216, H, LYS245)[ch] HZ3( 217, H,
LYS245)[ch]
HN( 219, H, HIS246) HD1( 227, H, HIS246)[ch] HE2( 230, H,
HIS246)[ch] HN( 232, H, LYS247) HZ1( 241, H, LYS247)[ch]
HZ2( 242, H, LYS247)[ch] HZ3( 243, H, LYS247)[ch] HN( 245, H,
LEU248)
HN( 254, H, GLY249) HN( 259, H, GLY250) HN( 264, H,
GLY251) HN( 269, H, GLN252) HE21( 277, H, GLN252)
HE22( 278, H, GLN252) HN( 281, H, TYR253) HH( 293, H,
TYR253)
HN( 295, H, GLY254) HN( 300, H, GLU255) HN( 310, H,
VAL256) HN( 318, H, TYR257) HH( 330, H, TYR257)
HN( 332, H, GLU258) HN( 342, H, GLY259) HN( 347, H,
VAL260)
HN( 355, H, TRP261) HE1( 366, H, TRP261) HN( 371, H,
LYS262) HZ1( 380, H, LYS262)[ch] HZ2( 381, H, LYS262)[ch]
HZ3( 382, H, LYS262)[ch] HN( 384, H, LYS263) HZ1( 393, H,
LYS263)[ch]
HZ2( 394, H, LYS263)[ch] HZ3( 395, H, LYS263)[ch] HN( 397, H,
TYR264) HH( 409, H, TYR264) HN( 411, H, SER265)
HG( 417, H, SER265) HN( 419, H, LEU266) HN( 428, H,
THR267)
HG1( 435, H, THR267) HN( 437, H, VAL268) HN( 445, H,
ALA269) HN( 451, H, VAL270) HN( 459, H, LYS271)
HZ1( 468, H, LYS271)[ch] HZ2( 469, H, LYS271)[ch] HZ3( 470, H,
LYS271)[ch]
HN( 472, H, THR272) HG1( 479, H, THR272) HN( 481, H,
LEU273) HN( 490, H, LYS274) HZ1( 499, H, LYS274)[ch]
HZ2( 500, H, LYS274)[ch] HZ3( 501, H, LYS274)[ch] HN( 503, H,
GLU275)
HN( 513, H, ASP276) HN( 522, H, THR277) HG1( 529, H,
THR277) HN( 531, H, MET278) HN( 540, H, GLU279)
HN( 550, H, VAL280) HN( 558, H, GLU281) HN( 568, H,
GLU282)
HN( 578, H, PHE283) HN( 590, H, LEU284) HN( 599, H,
LYS285) HZ1( 608, H, LYS285)[ch] HZ2( 609, H, LYS285)[ch]
HZ3( 610, H, LYS285)[ch] HN( 612, H, GLU286) HN( 622, H,
ALA287)
HN( 628, H, ALA288) HN( 634, H, VAL289) HN( 642, H,
MET290) HN( 651, H, LYS291) HZ1( 660, H, LYS291)[ch]
HZ2( 661, H, LYS291)[ch] HZ3( 662, H, LYS291)[ch] HN( 664, H,
GLU292)
HN( 674, H, ILE293) HN( 683, H, LYS294) HZ1( 692, H,
LYS294)[ch] HZ2( 693, H, LYS294)[ch] HZ3( 694, H, LYS294)[ch]
HN( 696, H, HIS295) HD1( 704, H, HIS295)[ch] HE2( 707, H,
HIS295)[ch]
HN( 716, H, ASN297) HD21( 723, H, ASN297) HD22( 724, H,
ASN297) HN( 727, H, LEU298) HN( 736, H, VAL299)
HN( 744, H, GLN300) HE21( 752, H, GLN300) HE22( 753, H,
GLN300)
HN( 756, H, LEU301) HN( 765, H, LEU302) HN( 774, H,
GLY303) HN( 779, H, VAL304) HN( 787, H, CYS305)
HN( 794, H, THR306) HG1( 801, H, THR306) HN( 803, H,
ARG307)
HE( 811, H, ARG307)[ch] HH11( 814, H, ARG307)[ch] HH12( 815, H,
ARG307)[ch] HH21( 817, H, ARG307)[ch] HH22( 818, H, ARG307)[ch]
HN( 820, H, GLU308) HN( 844, H, PHE311) HN( 856, H,
TYR312)
HH( 868, H, TYR312) HN( 870, H, ILE313) HN( 879, H,
ILE314) HN( 888, H, THR315) HG1( 895, H, THR315)
HN( 897, H, GLU316) HN( 907, H, PHE317) HN( 919, H,
MET318)
HN( 928, H, THR319) HG1( 935, H, THR319) HN( 937, H,
TYR320) HH( 949, H, TYR320) HN( 951, H, GLY321)
HN( 956, H, ASN322) HD21( 963, H, ASN322) HD22( 964, H,
ASN322)
HN( 967, H, LEU323) HN( 976, H, LEU324) HN( 985, H,
ASP325) HN( 994, H, TYR326) HH(1006, H, TYR326)
HN(1008, H, LEU327) HN(1017, H, ARG328) HE(1025, H,
ARG328)[ch]
HH11(1028, H, ARG328)[ch] HH12(1029, H, ARG328)[ch] HH21(1031, H,
ARG328)[ch] HH22(1032, H, ARG328)[ch] HN(1034, H, GLU329)
HN(1044, H, CYS330) HN(1051, H, ASN331) HD21(1058, H,
ASN331)
HD22(1059, H, ASN331) HN(1062, H, ARG332) HE(1070, H,
ARG332)[ch] HH11(1073, H, ARG332)[ch] HH12(1074, H, ARG332)[ch]
HH21(1076, H, ARG332)[ch] HH22(1077, H, ARG332)[ch] HN(1079, H,
GLN333)
HE21(1087, H, GLN333) HE22(1088, H, GLN333) HN(1091, H,
GLU334) HN(1101, H, VAL335) HN(1109, H, SER336)
HG(1115, H, SER336) HN(1117, H, ALA337) HN(1123, H,
VAL338)
 HN(1131, H, VAL339) HN(1139, H, LEU340) HN(1148, H,
LEU341) HN(1157, H, TYR342) HH(1169, H, TYR342)
HN(1171, H, MET343) HN(1180, H, ALA344) HN(1186, H,
THR345)
HG1(1193, H, THR345) HN(1195, H, GLN346) HE21(1203, H,
GLN346) HE22(1204, H, GLN346) HN(1207, H, ILE347)
HN(1216, H, SER348) HG(1222, H, SER348) HN(1224, H,
SER349)
HG(1230, H, SER349) HN(1232, H, ALA350) HN(1238, H,
MET351) HN(1247, H, GLU352) HN(1257, H, TYR353)
HH(1269, H, TYR353) HN(1271, H, LEU354) HN(1280, H,
GLU355)
HN(1290, H, LYS356) HZ1(1299, H, LYS356)[ch] HZ2(1300, H,
LYS356)[ch] HZ3(1301, H, LYS356)[ch] HN(1303, H, LYS357)
HZ1(1312, H, LYS357)[ch] HZ2(1313, H, LYS357)[ch] HZ3(1314, H,
LYS357)[ch]
HN(1316, H, ASN358) HD21(1323, H, ASN358) HD22(1324, H,
ASN358) HN(1327, H, PHE359) HN(1339, H, ILE360)
HN(1348, H, HIS361) HD1(1356, H, HIS361)[ch] HE2(1359, H,
HIS361)[ch]
HN(1361, H, ARG362) HE(1369, H, ARG362)[ch] HH11(1372, H,
ARG362)[ch] HH12(1373, H, ARG362)[ch] HH21(1375, H, ARG362)[ch]
HH22(1376, H, ARG362)[ch] HN(1378, H, ASP363) HN(1387, H,
LEU364)
HN(1396, H, ALA365) HN(1402, H, ALA366) HN(1408, H,
ARG367) HE(1416, H, ARG367)[ch] HH11(1419, H, ARG367)[ch]
HH12(1420, H, ARG367)[ch] HH21(1422, H, ARG367)[ch] HH22(1423, H,
ARG367)[ch]
HN(1425, H, ASN368) HD21(1432, H, ASN368) HD22(1433, H,
ASN368) HN(1436, H, CYS369) HN(1443, H, LEU370)
HN(1452, H, VAL371) HN(1460, H, GLY372) HN(1465, H,
GLU373)
HN(1475, H, ASN374) HD21(1482, H, ASN374) HD22(1483, H,
ASN374) HN(1486, H, HIS375) HD1(1494, H, HIS375)[ch]
HE2(1497, H, HIS375)[ch] HN(1499, H, LEU376) HN(1508, H,
VAL377)
HN(1516, H, LYS378) HZ1(1525, H, LYS378)[ch] HZ2(1526, H,
LYS378)[ch] HZ3(1527, H, LYS378)[ch] HN(1529, H, VAL379)
HN(1537, H, ALA380) HN(1543, H, ASP381) HN(1552, H,
PHE382)
HN(1564, H, GLY383) HN(1569, H, LEU384) HN(1578, H,
SER385) HG(1584, H, SER385) HN(1586, H, ARG386)
HE(1594, H, ARG386)[ch] HH11(1597, H, ARG386)[ch] HH12(1598, H,
ARG386)[ch]
HH21(1600, H, ARG386)[ch] HH22(1601, H, ARG386)[ch] HN(1603, H,
LEU387) HN(1612, H, MET388) HN(1621, H, THR389)
HG1(1628, H, THR389) HN(1630, H, GLY390) HN(1635, H,
ASP391)
HN(1644, H, THR392) HG1(1651, H, THR392) HN(1653, H,
TYR393) HH(1665, H, TYR393) HN(1667, H, THR394)
HG1(1674, H, THR394) HN(1676, H, ALA395) HN(1682, H,
HIS396)
HD1(1690, H, HIS396)[ch] HE2(1693, H, HIS396)[ch] HN(1695, H,
ALA397) HN(1701, H, GLY398) HN(1706, H, ALA399)
HN(1712, H, LYS400) HZ1(1721, H, LYS400)[ch] HZ2(1722, H,
LYS400)[ch]
HZ3(1723, H, LYS400)[ch] HN(1725, H, PHE401) HN(1744, H,
ILE403) HN(1753, H, LYS404) HZ1(1762, H, LYS404)[ch]
HZ2(1763, H, LYS404)[ch] HZ3(1764, H, LYS404)[ch] HN(1766, H,
TRP405)
HE1(1777, H, TRP405) HN(1782, H, THR406) HG1(1789, H,
THR406) HN(1791, H, ALA407) HN(1804, H, GLU409)
HN(1814, H, SER410) HG(1820, H, SER410) HN(1822, H,
LEU411)
HN(1831, H, ALA412) HN(1837, H, TYR413) HH(1849, H,
TYR413) HN(1851, H, ASN414) HD21(1858, H, ASN414)
HD22(1859, H, ASN414) HN(1862, H, LYS415) HZ1(1871, H,
LYS415)[ch]
HZ2(1872, H, LYS415)[ch] HZ3(1873, H, LYS415)[ch] HN(1875, H,
PHE416) HN(1887, H, SER417) HG(1893, H, SER417)
HN(1895, H, ILE418) HN(1904, H, LYS419) HZ1(1913, H,
LYS419)[ch]
HZ2(1914, H, LYS419)[ch] HZ3(1915, H, LYS419)[ch] HN(1917, H,
SER420) HG(1923, H, SER420) HN(1925, H, ASP421)
HN(1934, H, VAL422) HN(1942, H, TRP423) HE1(1953, H,
TRP423)
HN(1958, H, ALA424) HN(1964, H, PHE425) HN(1976, H,
GLY426) HN(1981, H, VAL427) HN(1989, H, LEU428)
HN(1998, H, LEU429) HN(2007, H, TRP430) HE1(2018, H,
TRP430)
HN(2023, H, GLU431) HN(2033, H, ILE432) HN(2042, H,
ALA433) HN(2048, H, THR434) HG1(2055, H, THR434)
HN(2057, H, TYR435) HH(2069, H, TYR435) HN(2071, H,
GLY436)
HN(2076, H, MET437) HN(2085, H, SER438) HG(2091, H,
SER438) HN(2100, H, TYR440) HH(2112, H, TYR440)
HN(2121, H, GLY442) HN(2126, H, ILE443) HN(2135, H,
ASP444)
HN(2144, H, LEU445) HN(2153, H, SER446) HG(2159, H,
SER446) HN(2161, H, GLN447) HE21(2169, H, GLN447)
HE22(2170, H, GLN447) HN(2173, H, VAL448) HN(2181, H,
TYR449)
HH(2193, H, TYR449) HN(2195, H, GLU450) HN(2205, H,
LEU451) HN(2214, H, LEU452) HN(2223, H, GLU453)
HN(2233, H, LYS454) HZ1(2242, H, LYS454)[ch] HZ2(2243, H,
LYS454)[ch]
HZ3(2244, H, LYS454)[ch] HN(2246, H, ASP455) HN(2255, H,
TYR456) HH(2267, H, TYR456) HN(2269, H, ARG457)
HE(2277, H, ARG457)[ch] HH11(2280, H, ARG457)[ch] HH12(2281, H,
ARG457)[ch]
HH21(2283, H, ARG457)[ch] HH22(2284, H, ARG457)[ch] HN(2286, H,
MET458) HN(2295, H, GLU459) HN(2305, H, ARG460)
HE(2313, H, ARG460)[ch] HH11(2316, H, ARG460)[ch] HH12(2317, H,
ARG460)[ch]
HH21(2319, H, ARG460)[ch] HH22(2320, H, ARG460)[ch] HN(2329, H,
GLU462) HN(2339, H, GLY463) HN(2344, H, CYS464)
HN(2358, H, GLU466) HN(2368, H, LYS467) HZ1(2377, H,
LYS467)[ch]
HZ2(2378, H, LYS467)[ch] HZ3(2379, H, LYS467)[ch] HN(2381, H,
VAL468) HN(2389, H, TYR469) HH(2401, H, TYR469)
HN(2403, H, GLU470) HN(2413, H, LEU471) HN(2422, H,
MET472)
HN(2431, H, ARG473) HE(2439, H, ARG473)[ch] HH11(2442, H,
ARG473)[ch] HH12(2443, H, ARG473)[ch] HH21(2445, H, ARG473)[ch]
HH22(2446, H, ARG473)[ch] HN(2448, H, ALA474) HN(2454, H,
CYS475)
HN(2461, H, TRP476) HE1(2472, H, TRP476) HN(2477, H,
GLN477) HE21(2485, H, GLN477) HE22(2486, H, GLN477)
HN(2489, H, TRP478) HE1(2500, H, TRP478) HN(2505, H,
ASN479)
HD21(2512, H, ASN479) HD22(2513, H, ASN479) HN(2523, H,
SER481) HG(2529, H, SER481) HN(2531, H, ASP482)
HN(2540, H, ARG483) HE(2548, H, ARG483)[ch] HH11(2551, H,
ARG483)[ch]
HH12(2552, H, ARG483)[ch] HH21(2554, H, ARG483)[ch] HH22(2555, H,
ARG483)[ch] HN(2564, H, SER485) HG(2570, H, SER485)
HN(2572, H, PHE486) HN(2584, H, ALA487) HN(2590, H,
GLU488)
HN(2600, H, ILE489) HN(2609, H, HIS490) HD1(2617, H,
HIS490)[ch] HE2(2620, H, HIS490)[ch] HN(2622, H, GLN491)
HE21(2630, H, GLN491) HE22(2631, H, GLN491) HN(2634, H,
ALA492)
HN(2640, H, PHE493) HN(2652, H, GLU494) HN(2662, H,
THR495) HG1(2669, H, THR495) HN(2671, H, MET496)
HN(2680, H, PHE497) HN(2692, H, GLN498) HE21(2700, H,
GLN498)
HE22(2701, H, GLN498)

Surface atom type assignment for partial score term CHEM-HB:

DONOR(80):
N( 244, N.am, LEU248) N( 253, N.am, GLY249) N( 268, N.am,
GLN252) N( 280, N.am, TYR253) N( 294, N.am, GLY254)
N( 299, N.am, GLU255) N( 309, N.am, VAL256) N( 450, N.am, VAL270)

N( 458, N.am, LYS271) NZ( 467, N.4, LYS271)[ch] N( 471, N.am,

THR272) N( 480, N.am, LEU273) N( 539, N.am, GLU279)
N( 549, N.am, VAL280) N( 557, N.am, GLU281) N( 567, N.am, GLU282)

N( 577, N.am, PHE283) N( 589, N.am, LEU284) N( 598, N.am,

LYS285) NZ( 607, N.4, LYS285)[ch] N( 611, N.am, GLU286)
N( 621, N.am, ALA287) N( 627, N.am, ALA288) N( 633, N.am, VAL289)

N( 641, N.am, MET290) N( 650, N.am, LYS291) NZ( 659, N.4,

LYS291)[ch] N( 663, N.am, GLU292) N( 673, N.am, ILE293)
N( 682, N.am, LYS294) N( 695, N.am, HIS295) N( 715, N.am, ASN297)

N( 726, N.am, LEU298) N( 735, N.am, VAL299) N( 743, N.am,

GLN300) N( 755, N.am, LEU301) N( 764, N.am, LEU302)
N( 773, N.am, GLY303) N( 778, N.am, VAL304) N( 878, N.am, ILE314)

N( 887, N.am, THR315) N( 896, N.am, GLU316) N( 906, N.am,

PHE317) N( 918, N.am, MET318) N( 955, N.am, ASN322)
ND2( 962, N.am, ASN322) N(1338, N.am, ILE360) N(1347, N.am,
HIS361)
ND1(1355,N.pl3, HIS361)[ch] NE2(1358,N.pl3, HIS361)[ch] N(1360, N.am,
ARG362) NE(1368,N.pl3, ARG362)[ch] NH1(1371,N.pl3, ARG362)[ch]
NH2(1374,N.pl3, ARG362)[ch] N(1377, N.am, ASP363) N(1386, N.am,
LEU364)
N(1395, N.am, ALA365) N(1401, N.am, ALA366) N(1407, N.am,
ARG367) NE(1415,N.pl3, ARG367)[ch] NH1(1418,N.pl3, ARG367)[ch]
NH2(1421,N.pl3, ARG367)[ch] ND2(1431, N.am, ASN368) N(1435, N.am,
CYS369)
N(1442, N.am, LEU370) N(1515, N.am, LYS378) NZ(1524, N.4,
LYS378)[ch] N(1528, N.am, VAL379) N(1536, N.am, ALA380)
N(1542, N.am, ASP381) N(1551, N.am, PHE382) N(1563, N.am, GLY383)
 N(1568, N.am, LEU384) N(1577, N.am, SER385) N(1585, N.am,
ARG386) NE(1593,N.pl3, ARG386)[ch] NH1(1596,N.pl3, ARG386)[ch]
NH2(1599,N.pl3, ARG386)[ch] N(1602, N.am, LEU387) N(1611, N.am,
MET388)

ACCEPTOR(75):
O( 248, O.2, LEU248) O( 267, O.2, GLY251) O( 272, O.2,
GLN252) OE1( 279, O.2, GLN252) O( 284, O.2, TYR253)
O( 298, O.2, GLY254) O( 303, O.2, GLU255) OE1( 307,O.co2, GLU255)
[ch]
O( 313, O.2, VAL256) O( 448, O.2, ALA269) O( 454, O.2,
VAL270) O( 475, O.2, THR272) O( 543, O.2, GLU279)
OE1( 547,O.co2, GLU279)[ch] OE2( 548,O.co2, GLU279)[ch] O( 553, O.2,
VAL280)
O( 561, O.2, GLU281) O( 571, O.2, GLU282) OE1( 575,O.co2,
GLU282)[ch] OE2( 576,O.co2, GLU282)[ch] O( 581, O.2, PHE283)
O( 593, O.2, LEU284) O( 602, O.2, LYS285) O( 615, O.2, GLU286)

OE1( 619,O.co2, GLU286)[ch] OE2( 620,O.co2, GLU286)[ch] O( 625, O.2,

ALA287) O( 631, O.2, ALA288) O( 637, O.2, VAL289)
O( 645, O.2, MET290) O( 654, O.2, LYS291) O( 667, O.2, GLU292)

O( 677, O.2, ILE293) O( 699, O.2, HIS295) O( 719, O.2,

ASN297) O( 730, O.2, LEU298) O( 739, O.2, VAL299)
O( 759, O.2, LEU301) O( 768, O.2, LEU302) O( 873, O.2, ILE313)

O( 891, O.2, THR315) O( 900, O.2, GLU316) OE1( 904,O.co2,

GLU316)[ch] OE2( 905,O.co2, GLU316)[ch] O( 954, O.2, GLY321)
OD1( 965, O.2, ASN322) O(1235, O.2, ALA350) O(1330, O.2,
PHE359)
O(1342, O.2, ILE360) O(1351, O.2, HIS361) O(1364, O.2,
ARG362) O(1381, O.2, ASP363) OD1(1384,O.co2, ASP363)[ch]
OD2(1385,O.co2, ASP363)[ch] O(1390, O.2, LEU364) O(1399, O.2,
ALA365)
O(1411, O.2, ARG367) O(1428, O.2, ASN368) OD1(1434, O.2,
ASN368) O(1519, O.2, LYS378) O(1532, O.2, VAL379)
O(1540, O.2, ALA380) O(1546, O.2, ASP381) OD1(1549,O.co2, ASP381)
[ch]
OD2(1550,O.co2, ASP381)[ch] O(1555, O.2, PHE382) O(1567, O.2,
GLY383) O(1572, O.2, LEU384) O(1581, O.2, SER385)
O(1589, O.2, ARG386) O(1606, O.2, LEU387) O(1615, O.2, MET388)

O(1715, O.2, LYS400) OD1(1931,O.co2, ASP421)[ch] OD2(1932,O.co2,

ASP421)[ch]

DONACC(7):
OH( 292, O.3, TYR253) OG1( 478, O.3, THR272) OG1( 528, O.3,
THR277) OG1( 800, O.3, THR306) OG1( 894, O.3, THR315)
OG(1583, O.3, SER385) OH(1664, O.3, TYR393)

NONPOLAR(354):
CD2( 106, C.2, TRP235) CE2( 107, C.2, TRP235) CE3( 108, C.2,
TRP235) CZ2( 111, C.2, TRP235) CZ3( 112, C.2, TRP235)
CH2( 113, C.2, TRP235) CA( 246, C.3, LEU248) C( 247, C.2,
LEU248)
CB( 249, C.3, LEU248) CG( 250, C.3, LEU248) CD1( 251, C.3,
LEU248) CD2( 252, C.3, LEU248) C( 266, C.2, GLY251)
CA( 270, C.3, GLN252) C( 271, C.2, GLN252) CB( 273, C.3,
GLN252)
CG( 274, C.3, GLN252) CD( 275, C.2, GLN252) CA( 282, C.3,
TYR253) C( 283, C.2, TYR253) CB( 285, C.3, TYR253)
CG( 286, C.ar, TYR253) CD1( 287, C.ar, TYR253) CD2( 288, C.ar,
TYR253)
CE1( 289, C.ar, TYR253) CE2( 290, C.ar, TYR253) CZ( 291, C.ar,
TYR253) CA( 296, C.3, GLY254) C( 297, C.2, GLY254)
CA( 301, C.3, GLU255) C( 302, C.2, GLU255) CB( 304, C.3,
GLU255)
CG( 305, C.3, GLU255) CD( 306, C.2, GLU255) CA( 311, C.3,
VAL256) C( 312, C.2, VAL256) CB( 314, C.3, VAL256)
CG1( 315, C.3, VAL256) CG2( 316, C.3, VAL256) CB( 322, C.3,
TYR257)
CG( 323, C.ar, TYR257) CD1( 324, C.ar, TYR257) CE1( 326, C.ar,
TYR257) CA( 438, C.3, VAL268) CB( 441, C.3, VAL268)
CA( 446, C.3, ALA269) C( 447, C.2, ALA269) CB( 449, C.3,
ALA269)
CA( 452, C.3, VAL270) C( 453, C.2, VAL270) CA( 460, C.3,
LYS271) C( 461, C.2, LYS271) CB( 463, C.3, LYS271)
CG( 464, C.3, LYS271) CD( 465, C.3, LYS271) CE( 466, C.3,
LYS271)
CA( 473, C.3, THR272) C( 474, C.2, THR272) CB( 476, C.3,
THR272) CG2( 477, C.3, THR272) CA( 482, C.3, LEU273)
C( 483, C.2, LEU273) CB( 485, C.3, LEU273) CG( 486, C.3, LEU273)

CD1( 487, C.3, LEU273) CD2( 488, C.3, LEU273) CA( 541, C.3,
GLU279) C( 542, C.2, GLU279) CB( 544, C.3, GLU279)
CG( 545, C.3, GLU279) CD( 546, C.2, GLU279) CA( 551, C.3,
VAL280)
C( 552, C.2, VAL280) CA( 559, C.3, GLU281) C( 560, C.2,
GLU281) CA( 569, C.3, GLU282) C( 570, C.2, GLU282)
CB( 572, C.3, GLU282) CG( 573, C.3, GLU282) CD( 574, C.2,
GLU282)
CA( 579, C.3, PHE283) C( 580, C.2, PHE283) CB( 582, C.3,
PHE283) CG( 583, C.ar, PHE283) CD1( 584, C.ar, PHE283)
CD2( 585, C.ar, PHE283) CE1( 586, C.ar, PHE283) CE2( 587, C.ar,
PHE283)
CZ( 588, C.ar, PHE283) CA( 591, C.3, LEU284) C( 592, C.2,
LEU284) CB( 594, C.3, LEU284) CG( 595, C.3, LEU284)
CD2( 597, C.3, LEU284) CA( 600, C.3, LYS285) C( 601, C.2,
LYS285)
CB( 603, C.3, LYS285) CG( 604, C.3, LYS285) CD( 605, C.3,
LYS285) CE( 606, C.3, LYS285) CA( 613, C.3, GLU286)
C( 614, C.2, GLU286) CB( 616, C.3, GLU286) CG( 617, C.3, GLU286)

CD( 618, C.2, GLU286) CA( 623, C.3, ALA287) C( 624, C.2,
ALA287) CB( 626, C.3, ALA287) CA( 629, C.3, ALA288)
C( 630, C.2, ALA288) CB( 632, C.3, ALA288) CA( 635, C.3, VAL289)

C( 636, C.2, VAL289) CB( 638, C.3, VAL289) CG1( 639, C.3,
VAL289) CG2( 640, C.3, VAL289) CA( 643, C.3, MET290)
C( 644, C.2, MET290) CB( 646, C.3, MET290) CG( 647, C.3, MET290)

SD( 648, S.3, MET290) CE( 649, C.3, MET290) CA( 652, C.3,
LYS291) C( 653, C.2, LYS291) CB( 655, C.3, LYS291)
CG( 656, C.3, LYS291) CD( 657, C.3, LYS291) CE( 658, C.3,
LYS291)
CA( 665, C.3, GLU292) C( 666, C.2, GLU292) CB( 668, C.3,
GLU292) CG( 669, C.3, GLU292) CA( 675, C.3, ILE293)
C( 676, C.2, ILE293) CB( 678, C.3, ILE293) CG1( 679, C.3, ILE293)

CG2( 680, C.3, ILE293) CD1( 681, C.3, ILE293) CA( 684, C.3,
LYS294) C( 685, C.2, LYS294) CA( 697, C.3, HIS295)
C( 698, C.2, HIS295) CB( 700, C.3, HIS295) CA( 717, C.3, ASN297)

C( 718, C.2, ASN297) CA( 728, C.3, LEU298) C( 729, C.2,

LEU298) CB( 731, C.3, LEU298) CG( 732, C.3, LEU298)
CD1( 733, C.3, LEU298) CD2( 734, C.3, LEU298) CA( 737, C.3,
VAL299)
C( 738, C.2, VAL299) CB( 740, C.3, VAL299) CG1( 741, C.3,
VAL299) CG2( 742, C.3, VAL299) CA( 745, C.3, GLN300)
C( 746, C.2, GLN300) CB( 748, C.3, GLN300) CG( 749, C.3, GLN300)

CD( 750, C.2, GLN300) CA( 757, C.3, LEU301) C( 758, C.2,
LEU301) CB( 760, C.3, LEU301) CG( 761, C.3, LEU301)
CD1( 762, C.3, LEU301) CD2( 763, C.3, LEU301) CA( 766, C.3,
LEU302)
C( 767, C.2, LEU302) CB( 769, C.3, LEU302) CG( 770, C.3,
LEU302) CD1( 771, C.3, LEU302) CD2( 772, C.3, LEU302)
CA( 775, C.3, GLY303) C( 776, C.2, GLY303) CB( 783, C.3,
VAL304)
CG1( 784, C.3, VAL304) CB( 798, C.3, THR306) CG2( 799, C.3,
THR306) CA( 845, C.3, PHE311) CB( 848, C.3, PHE311)
CG( 849, C.ar, PHE311) CD1( 850, C.ar, PHE311) CD2( 863, C.ar,
TYR312)
CA( 871, C.3, ILE313) C( 872, C.2, ILE313) CB( 874, C.3,
ILE313) CG1( 875, C.3, ILE313) CG2( 876, C.3, ILE313)
CD1( 877, C.3, ILE313) CA( 880, C.3, ILE314) C( 881, C.2,
ILE314)
CB( 883, C.3, ILE314) CG1( 884, C.3, ILE314) CG2( 885, C.3,
ILE314) CA( 889, C.3, THR315) C( 890, C.2, THR315)
CB( 892, C.3, THR315) CG2( 893, C.3, THR315) CA( 898, C.3,
GLU316)
C( 899, C.2, GLU316) CB( 901, C.3, GLU316) CG( 902, C.3,
GLU316) CD( 903, C.2, GLU316) CA( 908, C.3, PHE317)
C( 909, C.2, PHE317) CB( 911, C.3, PHE317) CG( 912, C.ar, PHE317)

CD1( 913, C.ar, PHE317) CE1( 915, C.ar, PHE317) CA( 920, C.3,
MET318) CB( 923, C.3, MET318) CG( 924, C.3, MET318)
SD( 925, S.3, MET318) CE( 926, C.3, MET318) CA( 952, C.3,
GLY321)
C( 953, C.2, GLY321) CA( 957, C.3, ASN322) C( 958, C.2,
ASN322) CB( 960, C.3, ASN322) CG( 961, C.2, ASN322)
CA(1233, C.3, ALA350) C(1234, C.2, ALA350) CB(1236, C.3,
ALA350)
CG(1243, C.3, MET351) SD(1244, S.3, MET351) CE(1245, C.3,
MET351) CD2(1264, C.ar, TYR353) CE2(1266, C.ar, TYR353)
CA(1272, C.3, LEU354) CB(1275, C.3, LEU354) CG(1276, C.3,
LEU354)
CD1(1277, C.3, LEU354) CD2(1278, C.3, LEU354) CA(1328, C.3,
PHE359) C(1329, C.2, PHE359) CB(1331, C.3, PHE359)
CG(1332, C.ar, PHE359) CD1(1333, C.ar, PHE359) CD2(1334, C.ar,
PHE359)
CE1(1335, C.ar, PHE359) CE2(1336, C.ar, PHE359) CZ(1337, C.ar,
PHE359) CA(1340, C.3, ILE360) C(1341, C.2, ILE360)
CB(1343, C.3, ILE360) CG2(1345, C.3, ILE360) CA(1349, C.3,
HIS361)
C(1350, C.2, HIS361) CB(1352, C.3, HIS361) CG(1353, C.2,
HIS361) CD2(1354, C.2, HIS361) CE1(1357, C.2, HIS361)
CA(1362, C.3, ARG362) C(1363, C.2, ARG362) CB(1365, C.3,
ARG362)
CG(1366, C.3, ARG362) CD(1367, C.3, ARG362) CZ(1370,C.cat,
ARG362) CA(1379, C.3, ASP363) C(1380, C.2, ASP363)
CB(1382, C.3, ASP363) CG(1383, C.2, ASP363) CA(1388, C.3,
LEU364)
C(1389, C.2, LEU364) CB(1391, C.3, LEU364) CG(1392, C.3,
LEU364) CD1(1393, C.3, LEU364) CA(1397, C.3, ALA365)
C(1398, C.2, ALA365) CB(1400, C.3, ALA365) CA(1403, C.3, ALA366)

C(1404, C.2, ALA366) CA(1409, C.3, ARG367) C(1410, C.2,

ARG367) CB(1412, C.3, ARG367) CG(1413, C.3, ARG367)
CD(1414, C.3, ARG367) CZ(1417,C.cat, ARG367) CA(1426, C.3,
ASN368)
C(1427, C.2, ASN368) CB(1429, C.3, ASN368) CG(1430, C.2,
ASN368) CA(1437, C.3, CYS369) SG(1441, S.3, CYS369)
CA(1444, C.3, LEU370) CB(1447, C.3, LEU370) CG(1448, C.3,
LEU370)
CD1(1449, C.3, LEU370) CD2(1450, C.3, LEU370) C(1510, C.2,
VAL377) CA(1517, C.3, LYS378) C(1518, C.2, LYS378)
CB(1520, C.3, LYS378) CG(1521, C.3, LYS378) CD(1522, C.3,
LYS378)
CE(1523, C.3, LYS378) CA(1530, C.3, VAL379) C(1531, C.2,
VAL379) CB(1533, C.3, VAL379) CG1(1534, C.3, VAL379)
CG2(1535, C.3, VAL379) CA(1538, C.3, ALA380) C(1539, C.2,
ALA380)
CB(1541, C.3, ALA380) CA(1544, C.3, ASP381) C(1545, C.2,
ASP381) CB(1547, C.3, ASP381) CG(1548, C.2, ASP381)
CA(1553, C.3, PHE382) C(1554, C.2, PHE382) CB(1556, C.3,
PHE382)
CG(1557, C.ar, PHE382) CD1(1558, C.ar, PHE382) CD2(1559, C.ar,
PHE382) CE1(1560, C.ar, PHE382) CE2(1561, C.ar, PHE382)
CZ(1562, C.ar, PHE382) CA(1565, C.3, GLY383) C(1566, C.2,
GLY383)
CA(1570, C.3, LEU384) C(1571, C.2, LEU384) CG(1574, C.3,
LEU384) CD1(1575, C.3, LEU384) CD2(1576, C.3, LEU384)
CA(1579, C.3, SER385) C(1580, C.2, SER385) CB(1582, C.3,
SER385)
CA(1587, C.3, ARG386) C(1588, C.2, ARG386) CB(1590, C.3,
ARG386) CG(1591, C.3, ARG386) CD(1592, C.3, ARG386)
CZ(1595,C.cat, ARG386) CA(1604, C.3, LEU387) C(1605, C.2,
LEU387)
CB(1607, C.3, LEU387) CG(1608, C.3, LEU387) CD1(1609, C.3,
LEU387) CD2(1610, C.3, LEU387) CA(1613, C.3, MET388)
C(1614, C.2, MET388) CB(1616, C.3, MET388) CG(1617, C.3, MET388)

SD(1618, S.3, MET388) CE(1619, C.3, MET388) CG(1658, C.ar,

TYR393) CD1(1659, C.ar, TYR393) CD2(1660, C.ar, TYR393)
CE2(1662, C.ar, TYR393) CZ(1663, C.ar, TYR393) CG(1741, C.3,
PRO402)
CD(1742, C.3, PRO402) CG(1930, C.2, ASP421)

HYDROGEN(87):
HN( 245, H, LEU248) HN( 281, H, TYR253) HH( 293, H,
TYR253) HN( 295, H, GLY254) HN( 300, H, GLU255)
HN( 310, H, VAL256) HN( 451, H, VAL270) HN( 459, H,
LYS271)
HZ1( 468, H, LYS271)[ch] HZ2( 469, H, LYS271)[ch] HZ3( 470, H,
LYS271)[ch] HN( 472, H, THR272) HG1( 479, H, THR272)
HN( 481, H, LEU273) HN( 490, H, LYS274) HG1( 529, H,
THR277)
HN( 540, H, GLU279) HN( 568, H, GLU282) HN( 578, H,
PHE283) HN( 590, H, LEU284) HN( 599, H, LYS285)
HZ1( 608, H, LYS285)[ch] HZ2( 609, H, LYS285)[ch] HZ3( 610, H,
LYS285)[ch]
HN( 612, H, GLU286) HN( 622, H, ALA287) HN( 628, H,
ALA288) HN( 634, H, VAL289) HN( 642, H, MET290)
HZ1( 660, H, LYS291)[ch] HZ3( 662, H, LYS291)[ch] HN( 674, H,
ILE293)
HN( 683, H, LYS294) HN( 696, H, HIS295) HN( 727, H,
LEU298) HN( 736, H, VAL299) HN( 744, H, GLN300)
HN( 756, H, LEU301) HN( 774, H, GLY303) HN( 779, H,
VAL304)
HG1( 801, H, THR306) HN( 888, H, THR315) HG1( 895, H,
THR315) HN( 907, H, PHE317) HN( 919, H, MET318)
HN( 956, H, ASN322) HD21( 963, H, ASN322) HN( 976, H,
LEU324)
HN(1339, H, ILE360) HN(1348, H, HIS361) HD1(1356, H,
HIS361)[ch] HE2(1359, H, HIS361)[ch] HN(1361, H, ARG362)
HE(1369, H, ARG362)[ch] HH11(1372, H, ARG362)[ch] HH12(1373, H,
ARG362)[ch]
HN(1378, H, ASP363) HN(1387, H, LEU364) HN(1396, H,
ALA365) HN(1408, H, ARG367) HH11(1419, H, ARG367)[ch]
HH21(1422, H, ARG367)[ch] HH22(1423, H, ARG367)[ch] HD21(1432, H,
ASN368)
HD22(1433, H, ASN368) HN(1443, H, LEU370) HN(1516, H,
LYS378) HZ1(1525, H, LYS378)[ch] HZ2(1526, H, LYS378)[ch]
HZ3(1527, H, LYS378)[ch] HN(1529, H, VAL379) HN(1537, H,
ALA380)
HN(1543, H, ASP381) HN(1552, H, PHE382) HN(1564, H,
GLY383) HN(1569, H, LEU384) HN(1578, H, SER385)
HG(1584, H, SER385) HN(1586, H, ARG386) HE(1594, H,
ARG386)[ch]
HH11(1597, H, ARG386)[ch] HH12(1598, H, ARG386)[ch] HH21(1600, H,
ARG386)[ch] HH22(1601, H, ARG386)[ch] HN(1603, H, LEU387)
HN(1612, H, MET388) HH(1665, H, TYR393)

Protein setup time: 0s