*HEADER ANTIMICROBIAL PROTEIN 20-OCT-09 SMS20105 *TITLE SOLUTION STRUCTURE OF BI-32169 *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: BI-32169; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES; *COMPND 5 OTHER_DETAILS: BICYCLIC PEPTIDE *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: STREPTOMYCES SP.; *SOURCE 4 ORGANISM_TAXID: 1931; *SOURCE 5 OTHER_DETAILS: PEPTIDE WAS PURIFIED FROM THE MYCELIUM OF *SOURCE 6 STREPTOMYCES SP. (DSM 14996), WHICH WAS PURCHASED FROM THE GERMAN *SOURCE 7 COLLECTION OF MICROORGANISMS AND CELL CULTURES (DSMZ). *KEYWDS LASSO PEPTIDE, ISOPEPTIDE BOND, DISULFIDE BRIDGE, GLUCAGON RECEPTOR, *KEYWDS 2 ANTAGONIST, ANTIMICROBIAL PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 15 *AUTHOR T.A.KNAPPE, U.LINNE, X.XIE, M.A.MARAHIEL # # DYANA Upper Limit File for molecule named: bi_170909.upl # based on NOESY 100 ms in DMSO-d6 at 313 K # Atom names according to the convention of cyana.lib # Upper limit distances produced by caliba in cyana 2.1 # # Manual Input for proper geometry # of side-chain/backbone peptide bond 1 GLY N 9 ASPP CG 1.33 1 GLY N 9 ASPP OD 2.26 1 GLY N 9 ASPP CB 2.41 1 GLY H 9 ASPP CG 2.06 1 GLY CA 9 ASPP CG 2.42 1 GLY H 1 GLY CA 2.09 1 GLY CA 9 ASPP OD 2.78 1 GLY H 9 ASPP OD 3.17 # END Manual Input # Manual Input for disulfide bridge between CYSS6 and CYSS19 6 CYSS SG 19 CYSS SG 2.10 # END Manual Input 2 LEU H 2 LEU HB3 3.50 #peak 7 4 TRP H 4 TRP HB3 3.80 #peak 27 4 TRP HB2 5 GLY H 3.39 #peak 28 4 TRP HB3 5 GLY H 4.50 #peak 29 10 ILE H 10 ILE HB 3.80 #peak 41 16 PRO HB2 17 TRP H 4.00 #peak 52 12 GLY HA2 13 TRP H 3.50 #peak 57 8 SER HB2 9 ASPP H 3.80 #peak 62 8 SER HB3 9 ASPP H 4.00 #peak 63 17 TRP HA 18 ALA H 3.00 #peak 75 5 GLY H 5 GLY HA3 3.00 5 GLY HA2 6 CYSS H 2.68 #peak 77 5 GLY HA3 6 CYSS H 2.99 #peak 132 17 TRP HB2 18 ALA H 3.45 #peak 78 4 TRP H 4 TRP HB3 4.00 #peak 92 3 PRO HB2 4 TRP H 5.00 #peak 96 8 SER H 8 SER HB2 4.20 8 SER H 8 SER HB3 3.79 #peak 101 14 ASN HA 15 THR H 2.50 #peak 105 4 TRP HA 5 GLY H 2.50 #peak 107 9 ASPP HA 10 ILE H 3.00 #peak 110 8 SER HA 9 ASPP H 3.50 #peak 115 17 TRP H 17 TRP HB2 3.40 #peak 140 19 CYSS H 19 CYSS HB2 2.80 #peak 147 19 CYSS HA 19 CYSS HB2 3.50 19 CYSS HA 19 CYSS HB3 2.80 13 TRP HB2 14 ASN H 2.80 #peak 149 13 TRP H 13 TRP HB2 4.00 #peak 150 13 TRP HA 13 TRP HB2 3.00 13 TRP HA 13 TRP HB3 2.50 6 CYSS H 6 CYSS HB2 2.80 #peak 151 14 ASN HB3 15 THR H 5.00 #peak 156 14 ASN H 14 ASN HB3 3.00 #peak 160 2 LEU HB3 4 TRP H 6.00 #peak 174 4 TRP HA 4 TRP HB3 2.62 #peak 235 8 SER HA 14 ASN HA 6.50 #peak 236 7 PRO HA 8 SER HA 4.50 #peak 237 7 PRO HA 8 SER HB3 5.00 #peak 241 9 ASPP HA 9 ASPP HB3 2.80 #peak 310 9 ASPP HB2 10 ILE H 2.50 #peak 335 1 GLY H 1 GLY HA3 3.58 #peak 336 1 GLY HA3 2 LEU H 3.86 #peak 316 13 TRP HB3 14 ASN H 4.00 #peak 337 9 ASPP HB3 10 ILE H 3.55 #peak 342 1 GLY H 1 GLY HA2 2.43 #peak 336 9 ASPP H 9 ASPP HB3 2.80 #peak 343 14 ASN HB2 15 THR H 3.50 #peak 344 14 ASN H 14 ASN HB2 3.80 #peak 345 14 ASN HA 14 ASN HB2 2.80 14 ASN HA 14 ASN HB3 3.50 1 GLY H 2 LEU H 2.77 #peak 358 12 GLY H 13 TRP H 2.90 #peak 392 7 PRO HB3 8 SER HA 6.00 #peak 404 3 PRO HA 4 TRP HB2 6.00 #peak 408 1 GLY HA2 2 LEU H 3.89 #peak 409 1 GLY HA3 1 GLY HA2 2.40 #peak 410 1 GLY HA2 2 LEU HA 2.80 #peak 413 15 THR H 15 THR HA 2.90 #peak 428 4 TRP HA 4 TRP HB2 2.68 #peak 432 9 ASPP HA 9 ASPP HB2 2.40 #peak 438 17 TRP HA 17 TRP HB3 2.52 #peak 439 2 LEU H 2 LEU HG 3.00 #peak 8 17 TRP HA 17 TRP HE3 2.80 #peak 117 16 PRO HD2 17 TRP H 3.50 #peak 129 10 ILE H 11 PRO HD3 4.80 #peak 137 17 TRP HB3 17 TRP HE3 3.80 #peak 142 11 PRO HD2 12 GLY H 4.00 #peak 145 1 GLY H 2 LEU HG 5.50 #peak 159 3 PRO HD2 4 TRP H 5.00 #peak 248 2 LEU HB2 3 PRO HD2 2.80 2 LEU HB3 3 PRO HD2 4.00 #peak 273 10 ILE HB 11 PRO HD2 4.50 #peak 278 13 TRP HB3 13 TRP HE3 2.60 #peak 339 17 TRP H 17 TRP HD1 4.40 #peak 351 13 TRP HA 13 TRP HD1 4.00 #peak 375 13 TRP HA 14 ASN H 3.00 10 ILE H 11 PRO HD2 5.40 #peak 379 15 THR HA 16 PRO HD2 2.50 #peak 394 11 PRO HD3 12 GLY H 5.00 #peak 396 2 LEU HA 3 PRO HD3 3.00 #peak 417 4 TRP HD1 5 GLY HA2 4.50 #peak 419 4 TRP HD1 5 GLY HA3 4.50 15 THR HA 16 PRO HD3 3.00 #peak 425 4 TRP HA 4 TRP HD1 5.00 #peak 430 4 TRP HA 4 TRP HE3 5.00 #peak 431 2 LEU H 2 LEU QD1 4.50 #peak 9 18 ALA QB 19 CYSS H 3.50 #peak 88 18 ALA HA 19 CYSS H 2.50 18 ALA H 19 CYSS H 5.50 15 THR H 15 THR QG2 3.30 #peak 158 10 ILE H 10 ILE QG2 4.30 #peak 164 15 THR QG2 17 TRP H 4.00 #peak 167 18 ALA QB 19 CYSS HA 5.50 #peak 192 15 THR QG2 17 TRP HB2 3.50 #peak 292 2 LEU HA 2 LEU QD1 4.50 #peak 293 2 LEU QD1 3 PRO HD3 5.50 #peak 294 2 LEU QD1 3 PRO HD2 4.00 #peak 295 2 LEU HA 2 LEU QD2 5.00 #peak 298 2 LEU QD2 3 PRO HD3 6.50 #peak 299 10 ILE QG2 11 PRO HD3 5.00 #peak 300 10 ILE QG2 11 PRO HA 6.60 #peak 301 15 THR QG2 17 TRP HB3 5.50 #peak 326 2 LEU H 2 LEU QD2 5.00 #peak 403 2 LEU QD2 3 PRO HD2 5.00 #peak 416 10 ILE H 10 ILE QD1 5.00 #peak 423 14 ASN HA 15 THR QG2 6.00 #peak 429 10 ILE H 10 ILE QG1 3.00 #peak 162 10 ILE HA 10 ILE QG1 3.80 #peak 415 10 ILE QG1 11 PRO HD3 6.00 #peak 287 #10 ILE QG1 11 PRO HA 3.77 #peak 198 1 GLY H 9 ASPP HA 4.14 #peak 19 1 GLY H 9 ASPP HB2 3.14 #peak 21 1 GLY H 9 ASPP HB3 3.27 #peak 319 1 GLY HA3 13 TRP H 3.92 #peak 55 1 GLY HA3 13 TRP HB2 3.64 #peak 256 2 LEU H 14 ASN H 3.00 #peak 359 2 LEU H 15 THR H 4.00 #peak 357 2 LEU H 13 TRP HB3 6.00 #peak 5 2 LEU H 13 TRP HB2 5.00 #peak 6 2 LEU H 15 THR HA 2.80 #peak 427 2 LEU HB3 15 THR HA 5.00 #peak 261 2 LEU HB3 10 ILE QD1 4.50 #peak 306 3 PRO HA 13 TRP HE3 3.50 #peak 376 5 GLY HA3 15 THR H 5.00 #peak 127 5 GLY HA2 16 PRO HA 3.00 5 GLY HA3 16 PRO HA 3.00 #peak 242 5 GLY HA2 14 ASN HB3 3.80 5 GLY HA3 14 ASN HB3 4.00 #peak 434 6 CYSS H 15 THR H 2.80 #peak 350 6 CYSS HB2 19 CYSS H 5.20 #peak 87 6 CYSS HB3 19 CYSS HA 2.50 6 CYSS HB2 19 CYSS HA 4.00 #peak 258 6 CYSS H 14 ASN HB2 4.00 #peak 346 6 CYSS H 14 ASN HB3 5.00 6 CYSS HA 14 ASN HB2 4.50 #peak 426 6 CYSS HB3 19 CYSS HB3 4.50 7 PRO HA 14 ASN HA 2.80 #peak 331 8 SER HA 15 THR H 6.50 #peak 104 8 SER HA 15 THR QG2 6.52 #peak 405 8 SER H 15 THR QG2 5.50 #peak 179 9 ASPP H 14 ASN HA 5.50 #peak 116 9 ASPP H 15 THR QG2 3.50 #peak 168 9 ASPP HB2 15 THR QG2 6.00 #peak 210 9 ASPP HA 15 THR QG2 6.00 #peak 290 9 ASPP HB3 15 THR QG2 3.80 #peak 340 13 TRP HE1 3 PRO HD3 3.20 #peak 424 16 PRO HA 6 CYSS H 2.83 #peak 389 # Unreasonable peaks excluded from structural calculation # 1 GLY HA2 10 ILE H 5.50 #peak 138 # 1 GLY H 11 PRO HD2 6.00 #peak 380 # 1 GLY HA2 13 TRP H 4.00 # 3 PRO HD2 10 ILE QG2 5.03 #peak 401 # 3 PRO HD2 10 ILE QG1 2.78 #peak 280 # 4 TRP HE1 10 ILE QD1 6.52 #peak 395 # 6 CYSS HA 11 PRO HA 2.86 #peak 238 # 6 CYSS HB2 18 ALA QB 4.97 #peak 308 # 6 CYSS HB3 18 ALA QB 5.77 #peak 327 # 7 PRO HB3 8 SER HB2 4.60 #peak 421 # 8 SER H 18 ALA QB 5.46 #peak 102 # 9 ASPP HA 17 TRP H 3.73 #peak 111 # 9 ASPP HA 15 THR H 4.01 #peak 315 #10 ILE QD1 15 THR HA 5.75 #peak 296 #10 ILE QD1 16 PRO HD2 5.31 #peak 297 #10 ILE QG1 19 CYSS HB3 3.70 #peak 279 #15 THR QG2 18 ALA H 4.63 #peak 82 #15 THR QG2 18 ALA HA 6.52 #peak 291 #13 TRP HD1 15 THR QG2 5.59 #peak 382 #15 THR H 18 ALA QB 6.52 #peak 383 # End of the unreasonable peaks # Torsion Angle Constraints PHI from 3JHHA # CHI1 from 3JHAHB3 and NOEs HAHB2, HAHB3, HHB2 and HHB3 # File Name bi_rev030909.aco manually edited by Xie 1 GLY PHI -150.0 -90.0 2 LEU PHI -150.0 -90.0 2 LEU CHI1 0.0 40.0 4 TRP PHI -150.0 -90.0 4 TRP CHI1 30.0 90.0 5 GLY PHI -150.0 -90.0 6 CYSS PHI -150.0 -90.0 6 CYSS CHI1 -50.0 -10.0 8 SER PHI -150.0 -90.0 8 SER CHI1 30.0 90.0 9 ASPP PHI -150.0 -90.0 9 ASPP CHI1 30.0 90.0 10 ILE PHI -90.0 -30.0 12 GLY PHI -150.0 -90.0 13 TRP PHI -150.0 -90.0 13 TRP CHI1 -50.0 -10.0 14 ASN PHI -150.0 -90.0 14 ASN CHI1 120.0 180.0 15 THR PHI -150.0 -90.0 17 TRP PHI -90.0 -30.0 17 TRP CHI1 -50.0 -10.0 18 ALA PHI -150.0 -90.0 19 CYSS PHI -150.0 -90.0 19 CYSS CHI1 -50.0 -10.0 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 GLY 1 H GLY 1 2.558 1.059 -0.852 2 HA2 GLY 1 HA3 GLY 1 0.961 -1.153 0.259 3 HA3 GLY 1 HA2 GLY 1 0.371 -0.524 -1.281 4 H LEU 2 H LEU 2 2.908 -2.476 0.278 5 HA LEU 2 HA LEU 2 3.388 -3.614 -2.457 6 HB2 LEU 2 HB2 LEU 2 5.103 -4.497 -0.147 7 HB3 LEU 2 HB3 LEU 2 5.553 -4.284 -1.856 8 HG LEU 2 HG LEU 2 5.271 -2.079 0.287 9 HD11 LEU 2 HD11 LEU 2 7.743 -1.942 0.192 10 HD12 LEU 2 HD12 LEU 2 7.799 -3.265 -1.007 11 HD13 LEU 2 HD13 LEU 2 7.234 -3.584 0.656 12 HD21 LEU 2 HD21 LEU 2 4.779 -1.154 -2.001 13 HD22 LEU 2 HD22 LEU 2 6.325 -1.826 -2.594 14 HD23 LEU 2 HD23 LEU 2 6.315 -0.540 -1.348 15 HA PRO 3 HA PRO 3 0.967 -6.822 -0.187 16 HB2 PRO 3 HB2 PRO 3 1.353 -9.079 -1.641 17 HB3 PRO 3 HB3 PRO 3 0.646 -7.623 -2.408 18 HG2 PRO 3 HG2 PRO 3 3.591 -8.406 -2.441 19 HG3 PRO 3 HG3 PRO 3 2.555 -8.167 -3.881 20 HD2 PRO 3 HD2 PRO 3 4.135 -6.107 -2.890 21 HD3 PRO 3 HD3 PRO 3 2.456 -5.747 -3.466 22 H TRP 4 H TRP 4 2.949 -6.042 1.447 23 HA TRP 4 HA TRP 4 3.363 -8.230 3.090 24 HB2 TRP 4 HB2 TRP 4 6.025 -8.399 2.784 25 HB3 TRP 4 HB3 TRP 4 4.936 -9.443 1.871 26 HD1 TRP 4 HD1 TRP 4 6.690 -5.998 1.202 27 HE1 TRP 4 HE1 TRP 4 7.341 -5.930 -1.212 28 HE3 TRP 4 HE3 TRP 4 4.923 -10.653 -0.327 29 HZ2 TRP 4 HZ2 TRP 4 7.048 -7.398 -3.503 30 HZ3 TRP 4 HZ3 TRP 4 5.195 -11.227 -2.740 31 HH2 TRP 4 HH2 TRP 4 6.215 -9.615 -4.313 32 H GLY 5 H GLY 5 2.566 -6.330 4.384 33 HA2 GLY 5 HA3 GLY 5 4.723 -5.026 5.750 34 HA3 GLY 5 HA2 GLY 5 4.083 -3.948 4.489 35 H CYS 6 H CYS 6 2.617 -2.446 5.501 36 HA CYS 6 HA CYS 6 0.835 -3.452 7.689 37 HB2 CYS 6 HB2 CYS 6 2.522 -0.857 7.566 38 HB3 CYS 6 HB3 CYS 6 1.468 -1.316 8.921 39 HA PRO 7 HA PRO 7 -2.024 -0.792 5.351 40 HB2 PRO 7 HB2 PRO 7 -3.727 0.201 7.307 41 HB3 PRO 7 HB3 PRO 7 -3.693 -1.531 6.848 42 HG2 PRO 7 HG2 PRO 7 -2.175 -0.265 9.184 43 HG3 PRO 7 HG3 PRO 7 -3.325 -1.632 9.265 44 HD2 PRO 7 HD2 PRO 7 -0.671 -2.132 9.103 45 HD3 PRO 7 HD3 PRO 7 -1.764 -3.091 8.045 46 H SER 8 H SER 8 -1.119 1.165 4.441 47 HA SER 8 HA SER 8 -1.206 3.569 6.005 48 HB2 SER 8 HB2 SER 8 1.317 4.049 5.923 49 HB3 SER 8 HB3 SER 8 0.842 2.854 7.149 50 HG SER 8 HG SER 8 1.528 1.189 5.621 51 H ASP 9 H ASP 9 0.831 2.192 3.271 52 HA ASP 9 HA ASP 9 0.655 4.662 1.767 53 HB2 ASP 9 HB2 ASP 9 1.660 3.364 -0.110 54 HB3 ASP 9 HB3 ASP 9 2.450 2.933 1.392 55 H ILE 10 H ILE 10 -0.316 4.266 -0.736 56 HA ILE 10 HA ILE 10 -2.899 4.331 -0.987 57 HB ILE 10 HB ILE 10 -2.718 2.739 -3.086 58 HG12 ILE 10 HG12 ILE 10 0.305 2.833 -2.596 59 HG13 ILE 10 HG13 ILE 10 -0.667 1.514 -1.919 60 HG21 ILE 10 HG21 ILE 10 -1.419 4.379 -4.405 61 HG22 ILE 10 HG22 ILE 10 -2.524 5.197 -3.276 62 HG23 ILE 10 HG23 ILE 10 -0.777 5.122 -2.919 63 HD11 ILE 10 HD11 ILE 10 0.296 0.830 -4.081 64 HD12 ILE 10 HD12 ILE 10 -1.485 0.860 -4.170 65 HD13 ILE 10 HD13 ILE 10 -0.528 2.175 -4.918 66 HA PRO 11 HA PRO 11 -4.692 0.692 0.856 67 HB2 PRO 11 HB2 PRO 11 -7.200 0.575 -0.307 68 HB3 PRO 11 HB3 PRO 11 -6.688 1.986 0.672 69 HG2 PRO 11 HG2 PRO 11 -6.456 1.730 -2.372 70 HG3 PRO 11 HG3 PRO 11 -7.377 2.989 -1.480 71 HD2 PRO 11 HD2 PRO 11 -4.829 3.511 -2.274 72 HD3 PRO 11 HD3 PRO 11 -5.299 3.959 -0.588 73 H GLY 12 H GLY 12 -3.618 0.523 -2.485 74 HA2 GLY 12 HA3 GLY 12 -4.854 -1.824 -3.354 75 HA3 GLY 12 HA2 GLY 12 -3.186 -1.359 -3.781 76 H TRP 13 H TRP 13 -1.954 -1.458 -1.136 77 HA TRP 13 HA TRP 13 -2.374 -4.277 -0.290 78 HB2 TRP 13 HB2 TRP 13 0.236 -3.255 -1.550 79 HB3 TRP 13 HB3 TRP 13 -0.066 -4.897 -0.910 80 HD1 TRP 13 HD1 TRP 13 -0.220 -3.059 -4.113 81 HE1 TRP 13 HE1 TRP 13 -1.195 -4.576 -5.878 82 HE3 TRP 13 HE3 TRP 13 -2.139 -6.794 -1.068 83 HZ2 TRP 13 HZ2 TRP 13 -2.501 -6.977 -6.080 84 HZ3 TRP 13 HZ3 TRP 13 -3.280 -8.720 -2.198 85 HH2 TRP 13 HH2 TRP 13 -3.441 -8.816 -4.665 86 H ASN 14 H ASN 14 0.729 -3.687 0.833 87 HA ASN 14 HA ASN 14 -0.184 -1.988 3.095 88 HB2 ASN 14 HB2 ASN 14 -0.047 -4.954 2.960 89 HB3 ASN 14 HB3 ASN 14 1.219 -4.371 4.034 90 HD21 ASN 14 HD21 ASN 14 0.066 -5.619 5.734 91 HD22 ASN 14 HD22 ASN 14 -1.327 -4.926 6.465 92 H THR 15 H THR 15 1.693 -0.687 3.809 93 HA THR 15 HA THR 15 4.184 -1.396 2.325 94 HB THR 15 HB THR 15 2.737 0.987 2.567 95 HG1 THR 15 HG1 THR 15 5.256 0.578 1.305 96 HG21 THR 15 HG21 THR 15 4.016 1.603 4.629 97 HG22 THR 15 HG22 THR 15 4.351 2.683 3.254 98 HG23 THR 15 HG23 THR 15 5.524 1.432 3.706 99 HA PRO 16 HA PRO 16 5.676 -2.331 6.490 100 HB2 PRO 16 HB2 PRO 16 8.326 -2.896 6.001 101 HB3 PRO 16 HB3 PRO 16 7.013 -3.899 5.312 102 HG2 PRO 16 HG2 PRO 16 8.509 -1.651 3.893 103 HG3 PRO 16 HG3 PRO 16 8.274 -3.322 3.316 104 HD2 PRO 16 HD2 PRO 16 6.566 -1.284 2.526 105 HD3 PRO 16 HD3 PRO 16 5.936 -2.953 2.842 106 H TRP 17 H TRP 17 7.299 0.277 4.524 107 HA TRP 17 HA TRP 17 9.092 1.206 6.335 108 HB2 TRP 17 HB2 TRP 17 7.351 3.164 4.725 109 HB3 TRP 17 HB3 TRP 17 9.007 3.418 5.321 110 HD1 TRP 17 HD1 TRP 17 7.228 2.467 2.251 111 HE1 TRP 17 HE1 TRP 17 8.716 1.302 0.602 112 HE3 TRP 17 HE3 TRP 17 11.318 1.494 5.309 113 HZ2 TRP 17 HZ2 TRP 17 11.163 0.088 0.487 114 HZ3 TRP 17 HZ3 TRP 17 13.239 0.272 4.276 115 HH2 TRP 17 HH2 TRP 17 13.165 -0.421 1.903 116 H ALA 18 H ALA 18 5.635 2.494 6.196 117 HA ALA 18 HA ALA 18 6.018 3.422 9.021 118 HB1 ALA 18 HB1 ALA 18 3.991 4.795 8.620 119 HB2 ALA 18 HB2 ALA 18 5.254 5.163 7.404 120 HB3 ALA 18 HB3 ALA 18 3.854 4.141 6.960 121 H CYS 19 H CYS 19 4.445 2.639 10.635 122 HA CYS 19 HA CYS 19 2.359 0.758 9.674 123 HB2 CYS 19 HB2 CYS 19 4.610 -0.014 11.640 124 HB3 CYS 19 HB3 CYS 19 3.158 -1.012 11.330 125 HXT CYS 19 HOCA CYS 19 2.329 2.046 13.442 Start of MODEL 2 1 H1 GLY 1 H GLY 1 2.512 1.050 -0.845 2 HA2 GLY 1 HA3 GLY 1 0.824 -1.167 0.137 3 HA3 GLY 1 HA2 GLY 1 0.315 -0.423 -1.381 4 H LEU 2 H LEU 2 2.825 -2.457 0.210 5 HA LEU 2 HA LEU 2 3.265 -3.607 -2.523 6 HB2 LEU 2 HB2 LEU 2 5.101 -4.583 -0.404 7 HB3 LEU 2 HB3 LEU 2 5.491 -4.105 -2.068 8 HG LEU 2 HG LEU 2 5.191 -2.228 0.358 9 HD11 LEU 2 HD11 LEU 2 7.674 -2.005 0.237 10 HD12 LEU 2 HD12 LEU 2 7.720 -3.208 -1.083 11 HD13 LEU 2 HD13 LEU 2 7.193 -3.685 0.556 12 HD21 LEU 2 HD21 LEU 2 6.211 -1.592 -2.486 13 HD22 LEU 2 HD22 LEU 2 6.209 -0.469 -1.093 14 HD23 LEU 2 HD23 LEU 2 4.672 -1.000 -1.806 15 HA PRO 3 HA PRO 3 0.961 -6.837 -0.232 16 HB2 PRO 3 HB2 PRO 3 1.383 -9.100 -1.685 17 HB3 PRO 3 HB3 PRO 3 0.666 -7.655 -2.458 18 HG2 PRO 3 HG2 PRO 3 3.632 -8.384 -2.463 19 HG3 PRO 3 HG3 PRO 3 2.605 -8.176 -3.913 20 HD2 PRO 3 HD2 PRO 3 4.129 -6.080 -2.917 21 HD3 PRO 3 HD3 PRO 3 2.446 -5.758 -3.506 22 H TRP 4 H TRP 4 2.953 -6.028 1.404 23 HA TRP 4 HA TRP 4 3.336 -8.212 3.063 24 HB2 TRP 4 HB2 TRP 4 6.001 -8.408 2.769 25 HB3 TRP 4 HB3 TRP 4 4.903 -9.448 1.864 26 HD1 TRP 4 HD1 TRP 4 6.650 -6.012 1.168 27 HE1 TRP 4 HE1 TRP 4 7.311 -5.957 -1.249 28 HE3 TRP 4 HE3 TRP 4 4.908 -10.681 -0.323 29 HZ2 TRP 4 HZ2 TRP 4 7.066 -7.462 -3.517 30 HZ3 TRP 4 HZ3 TRP 4 5.193 -11.278 -2.730 31 HH2 TRP 4 HH2 TRP 4 6.237 -9.688 -4.311 32 H GLY 5 H GLY 5 2.548 -6.284 4.342 33 HA2 GLY 5 HA3 GLY 5 4.749 -5.014 5.703 34 HA3 GLY 5 HA2 GLY 5 4.075 -3.929 4.465 35 H CYS 6 H CYS 6 2.594 -2.450 5.492 36 HA CYS 6 HA CYS 6 0.887 -3.475 7.727 37 HB2 CYS 6 HB2 CYS 6 2.532 -0.841 7.561 38 HB3 CYS 6 HB3 CYS 6 1.519 -1.317 8.939 39 HA PRO 7 HA PRO 7 -2.061 -0.835 5.464 40 HB2 PRO 7 HB2 PRO 7 -3.696 0.186 7.464 41 HB3 PRO 7 HB3 PRO 7 -3.678 -1.546 7.013 42 HG2 PRO 7 HG2 PRO 7 -2.068 -0.276 9.297 43 HG3 PRO 7 HG3 PRO 7 -3.227 -1.631 9.427 44 HD2 PRO 7 HD2 PRO 7 -0.591 -2.159 9.183 45 HD3 PRO 7 HD3 PRO 7 -1.718 -3.105 8.155 46 H SER 8 H SER 8 -1.135 1.089 4.502 47 HA SER 8 HA SER 8 -1.242 3.528 6.026 48 HB2 SER 8 HB2 SER 8 1.220 4.091 5.940 49 HB3 SER 8 HB3 SER 8 0.860 2.767 7.080 50 HG SER 8 HG SER 8 2.655 2.207 5.643 51 H ASP 9 H ASP 9 0.677 2.093 3.256 52 HA ASP 9 HA ASP 9 0.514 4.595 1.765 53 HB2 ASP 9 HB2 ASP 9 1.713 3.315 0.003 54 HB3 ASP 9 HB3 ASP 9 2.362 2.874 1.571 55 H ILE 10 H ILE 10 -0.280 3.997 -0.840 56 HA ILE 10 HA ILE 10 -2.870 4.189 -1.007 57 HB ILE 10 HB ILE 10 -2.988 2.956 -3.177 58 HG12 ILE 10 HG12 ILE 10 -1.381 1.057 -2.597 59 HG13 ILE 10 HG13 ILE 10 -1.371 1.709 -4.242 60 HG21 ILE 10 HG21 ILE 10 -1.467 4.386 -4.475 61 HG22 ILE 10 HG22 ILE 10 -2.275 5.298 -3.174 62 HG23 ILE 10 HG23 ILE 10 -0.566 4.834 -3.006 63 HD11 ILE 10 HD11 ILE 10 0.727 2.947 -3.845 64 HD12 ILE 10 HD12 ILE 10 0.758 2.389 -2.147 65 HD13 ILE 10 HD13 ILE 10 0.911 1.218 -3.473 66 HA PRO 11 HA PRO 11 -4.752 0.614 0.820 67 HB2 PRO 11 HB2 PRO 11 -7.228 0.435 -0.487 68 HB3 PRO 11 HB3 PRO 11 -6.810 1.777 0.622 69 HG2 PRO 11 HG2 PRO 11 -6.454 1.784 -2.421 70 HG3 PRO 11 HG3 PRO 11 -7.419 2.952 -1.459 71 HD2 PRO 11 HD2 PRO 11 -4.906 3.602 -2.123 72 HD3 PRO 11 HD3 PRO 11 -5.350 3.832 -0.393 73 H GLY 12 H GLY 12 -3.902 0.521 -2.658 74 HA2 GLY 12 HA3 GLY 12 -4.837 -1.892 -3.492 75 HA3 GLY 12 HA2 GLY 12 -3.167 -1.367 -3.821 76 H TRP 13 H TRP 13 -1.977 -1.460 -1.193 77 HA TRP 13 HA TRP 13 -2.419 -4.257 -0.290 78 HB2 TRP 13 HB2 TRP 13 0.217 -3.302 -1.545 79 HB3 TRP 13 HB3 TRP 13 -0.131 -4.931 -0.895 80 HD1 TRP 13 HD1 TRP 13 -0.189 -3.129 -4.118 81 HE1 TRP 13 HE1 TRP 13 -1.156 -4.651 -5.883 82 HE3 TRP 13 HE3 TRP 13 -2.233 -6.790 -1.064 83 HZ2 TRP 13 HZ2 TRP 13 -2.502 -7.031 -6.079 84 HZ3 TRP 13 HZ3 TRP 13 -3.389 -8.709 -2.192 85 HH2 TRP 13 HH2 TRP 13 -3.504 -8.834 -4.659 86 H ASN 14 H ASN 14 0.678 -3.725 0.836 87 HA ASN 14 HA ASN 14 -0.202 -1.949 3.055 88 HB2 ASN 14 HB2 ASN 14 0.031 -4.942 2.986 89 HB3 ASN 14 HB3 ASN 14 1.224 -4.253 4.080 90 HD21 ASN 14 HD21 ASN 14 0.053 -5.520 5.766 91 HD22 ASN 14 HD22 ASN 14 -1.386 -4.856 6.435 92 H THR 15 H THR 15 1.668 -0.696 3.830 93 HA THR 15 HA THR 15 4.186 -1.351 2.342 94 HB THR 15 HB THR 15 2.835 1.173 3.118 95 HG1 THR 15 HG1 THR 15 4.576 0.510 0.916 96 HG21 THR 15 HG21 THR 15 4.826 2.572 3.068 97 HG22 THR 15 HG22 THR 15 5.850 1.116 2.959 98 HG23 THR 15 HG23 THR 15 4.908 1.450 4.449 99 HA PRO 16 HA PRO 16 5.669 -2.302 6.498 100 HB2 PRO 16 HB2 PRO 16 8.334 -2.834 6.006 101 HB3 PRO 16 HB3 PRO 16 7.034 -3.861 5.330 102 HG2 PRO 16 HG2 PRO 16 8.485 -1.601 3.876 103 HG3 PRO 16 HG3 PRO 16 8.273 -3.279 3.316 104 HD2 PRO 16 HD2 PRO 16 6.540 -1.271 2.530 105 HD3 PRO 16 HD3 PRO 16 5.921 -2.941 2.859 106 H TRP 17 H TRP 17 7.280 0.326 4.538 107 HA TRP 17 HA TRP 17 9.039 1.237 6.384 108 HB2 TRP 17 HB2 TRP 17 7.415 3.238 4.720 109 HB3 TRP 17 HB3 TRP 17 9.062 3.433 5.354 110 HD1 TRP 17 HD1 TRP 17 7.406 2.796 2.218 111 HE1 TRP 17 HE1 TRP 17 8.794 1.516 0.573 112 HE3 TRP 17 HE3 TRP 17 11.213 1.166 5.366 113 HZ2 TRP 17 HZ2 TRP 17 11.035 -0.037 0.491 114 HZ3 TRP 17 HZ3 TRP 17 12.994 -0.253 4.340 115 HH2 TRP 17 HH2 TRP 17 12.906 -0.854 1.942 116 H ALA 18 H ALA 18 5.676 2.817 6.194 117 HA ALA 18 HA ALA 18 6.036 3.496 9.075 118 HB1 ALA 18 HB1 ALA 18 3.838 4.326 7.081 119 HB2 ALA 18 HB2 ALA 18 4.000 4.879 8.773 120 HB3 ALA 18 HB3 ALA 18 5.245 5.320 7.564 121 H CYS 19 H CYS 19 4.353 2.725 10.628 122 HA CYS 19 HA CYS 19 2.349 0.812 9.585 123 HB2 CYS 19 HB2 CYS 19 4.574 0.075 11.618 124 HB3 CYS 19 HB3 CYS 19 3.144 -0.947 11.281 125 HXT CYS 19 HOCA CYS 19 0.911 1.245 12.821 Start of MODEL 3 1 H1 GLY 1 H GLY 1 2.515 1.045 -0.842 2 HA2 GLY 1 HA3 GLY 1 0.815 -1.171 0.126 3 HA3 GLY 1 HA2 GLY 1 0.317 -0.420 -1.391 4 H LEU 2 H LEU 2 2.819 -2.460 0.209 5 HA LEU 2 HA LEU 2 3.261 -3.614 -2.523 6 HB2 LEU 2 HB2 LEU 2 5.092 -4.590 -0.398 7 HB3 LEU 2 HB3 LEU 2 5.485 -4.117 -2.063 8 HG LEU 2 HG LEU 2 5.186 -2.234 0.358 9 HD11 LEU 2 HD11 LEU 2 7.186 -3.694 0.559 10 HD12 LEU 2 HD12 LEU 2 7.670 -2.015 0.237 11 HD13 LEU 2 HD13 LEU 2 7.714 -3.221 -1.080 12 HD21 LEU 2 HD21 LEU 2 6.209 -0.480 -1.097 13 HD22 LEU 2 HD22 LEU 2 4.671 -1.009 -1.809 14 HD23 LEU 2 HD23 LEU 2 6.208 -1.606 -2.488 15 HA PRO 3 HA PRO 3 0.950 -6.837 -0.229 16 HB2 PRO 3 HB2 PRO 3 1.367 -9.103 -1.680 17 HB3 PRO 3 HB3 PRO 3 0.653 -7.657 -2.454 18 HG2 PRO 3 HG2 PRO 3 3.618 -8.391 -2.459 19 HG3 PRO 3 HG3 PRO 3 2.591 -8.183 -3.909 20 HD2 PRO 3 HD2 PRO 3 4.119 -6.088 -2.914 21 HD3 PRO 3 HD3 PRO 3 2.437 -5.764 -3.504 22 H TRP 4 H TRP 4 2.945 -6.030 1.405 23 HA TRP 4 HA TRP 4 3.325 -8.215 3.066 24 HB2 TRP 4 HB2 TRP 4 5.988 -8.414 2.772 25 HB3 TRP 4 HB3 TRP 4 4.890 -9.453 1.868 26 HD1 TRP 4 HD1 TRP 4 6.643 -6.020 1.170 27 HE1 TRP 4 HE1 TRP 4 7.303 -5.968 -1.247 28 HE3 TRP 4 HE3 TRP 4 4.891 -10.686 -0.318 29 HZ2 TRP 4 HZ2 TRP 4 7.055 -7.475 -3.515 30 HZ3 TRP 4 HZ3 TRP 4 5.174 -11.286 -2.725 31 HH2 TRP 4 HH2 TRP 4 6.221 -9.699 -4.306 32 H GLY 5 H GLY 5 2.538 -6.285 4.343 33 HA2 GLY 5 HA3 GLY 5 4.743 -5.013 5.700 34 HA3 GLY 5 HA2 GLY 5 4.062 -3.931 4.463 35 H CYS 6 H CYS 6 2.586 -2.454 5.498 36 HA CYS 6 HA CYS 6 0.877 -3.486 7.729 37 HB2 CYS 6 HB2 CYS 6 2.526 -0.856 7.569 38 HB3 CYS 6 HB3 CYS 6 1.509 -1.332 8.946 39 HA PRO 7 HA PRO 7 -2.068 -0.838 5.470 40 HB2 PRO 7 HB2 PRO 7 -3.696 0.193 7.475 41 HB3 PRO 7 HB3 PRO 7 -3.691 -1.539 7.019 42 HG2 PRO 7 HG2 PRO 7 -2.072 -0.284 9.306 43 HG3 PRO 7 HG3 PRO 7 -3.236 -1.634 9.433 44 HD2 PRO 7 HD2 PRO 7 -0.602 -2.173 9.186 45 HD3 PRO 7 HD3 PRO 7 -1.735 -3.113 8.157 46 H SER 8 H SER 8 -1.185 1.107 4.512 47 HA SER 8 HA SER 8 -1.195 3.532 6.053 48 HB2 SER 8 HB2 SER 8 1.312 4.000 5.902 49 HB3 SER 8 HB3 SER 8 0.882 2.755 7.103 50 HG SER 8 HG SER 8 2.631 2.016 5.700 51 H ASP 9 H ASP 9 0.660 2.057 3.256 52 HA ASP 9 HA ASP 9 0.528 4.581 1.784 53 HB2 ASP 9 HB2 ASP 9 1.722 3.307 0.015 54 HB3 ASP 9 HB3 ASP 9 2.369 2.860 1.581 55 H ILE 10 H ILE 10 -0.269 3.994 -0.825 56 HA ILE 10 HA ILE 10 -2.860 4.195 -0.988 57 HB ILE 10 HB ILE 10 -2.981 2.971 -3.164 58 HG12 ILE 10 HG12 ILE 10 -1.379 1.065 -2.590 59 HG13 ILE 10 HG13 ILE 10 -1.370 1.722 -4.233 60 HG21 ILE 10 HG21 ILE 10 -0.553 4.841 -2.986 61 HG22 ILE 10 HG22 ILE 10 -1.457 4.402 -4.457 62 HG23 ILE 10 HG23 ILE 10 -2.261 5.311 -3.151 63 HD11 ILE 10 HD11 ILE 10 0.731 2.954 -3.837 64 HD12 ILE 10 HD12 ILE 10 0.764 2.390 -2.140 65 HD13 ILE 10 HD13 ILE 10 0.912 1.223 -3.471 66 HA PRO 11 HA PRO 11 -4.751 0.618 0.825 67 HB2 PRO 11 HB2 PRO 11 -7.224 0.444 -0.489 68 HB3 PRO 11 HB3 PRO 11 -6.808 1.782 0.626 69 HG2 PRO 11 HG2 PRO 11 -6.445 1.800 -2.416 70 HG3 PRO 11 HG3 PRO 11 -7.411 2.965 -1.452 71 HD2 PRO 11 HD2 PRO 11 -4.897 3.617 -2.107 72 HD3 PRO 11 HD3 PRO 11 -5.343 3.839 -0.376 73 H GLY 12 H GLY 12 -3.902 0.536 -2.655 74 HA2 GLY 12 HA3 GLY 12 -4.833 -1.874 -3.498 75 HA3 GLY 12 HA2 GLY 12 -3.161 -1.350 -3.819 76 H TRP 13 H TRP 13 -1.976 -1.453 -1.191 77 HA TRP 13 HA TRP 13 -2.429 -4.249 -0.292 78 HB2 TRP 13 HB2 TRP 13 0.211 -3.304 -1.543 79 HB3 TRP 13 HB3 TRP 13 -0.142 -4.931 -0.891 80 HD1 TRP 13 HD1 TRP 13 -0.193 -3.132 -4.117 81 HE1 TRP 13 HE1 TRP 13 -1.164 -4.653 -5.880 82 HE3 TRP 13 HE3 TRP 13 -2.248 -6.784 -1.060 83 HZ2 TRP 13 HZ2 TRP 13 -2.518 -7.029 -6.075 84 HZ3 TRP 13 HZ3 TRP 13 -3.409 -8.700 -2.186 85 HH2 TRP 13 HH2 TRP 13 -3.525 -8.828 -4.654 86 H ASN 14 H ASN 14 0.670 -3.722 0.837 87 HA ASN 14 HA ASN 14 -0.208 -1.947 3.057 88 HB2 ASN 14 HB2 ASN 14 0.022 -4.940 2.986 89 HB3 ASN 14 HB3 ASN 14 1.214 -4.253 4.081 90 HD21 ASN 14 HD21 ASN 14 0.042 -5.520 5.766 91 HD22 ASN 14 HD22 ASN 14 -1.397 -4.856 6.435 92 H THR 15 H THR 15 1.666 -0.701 3.838 93 HA THR 15 HA THR 15 4.181 -1.362 2.347 94 HB THR 15 HB THR 15 2.839 1.167 3.124 95 HG1 THR 15 HG1 THR 15 4.571 0.493 0.917 96 HG21 THR 15 HG21 THR 15 4.841 2.556 3.059 97 HG22 THR 15 HG22 THR 15 5.854 1.090 2.958 98 HG23 THR 15 HG23 THR 15 4.915 1.440 4.446 99 HA PRO 16 HA PRO 16 5.676 -2.291 6.504 100 HB2 PRO 16 HB2 PRO 16 8.340 -2.828 6.007 101 HB3 PRO 16 HB3 PRO 16 7.036 -3.861 5.350 102 HG2 PRO 16 HG2 PRO 16 8.486 -1.624 3.861 103 HG3 PRO 16 HG3 PRO 16 8.258 -3.306 3.321 104 HD2 PRO 16 HD2 PRO 16 6.535 -1.290 2.528 105 HD3 PRO 16 HD3 PRO 16 5.909 -2.955 2.868 106 H TRP 17 H TRP 17 7.309 0.312 4.519 107 HA TRP 17 HA TRP 17 9.052 1.257 6.348 108 HB2 TRP 17 HB2 TRP 17 7.388 3.221 4.675 109 HB3 TRP 17 HB3 TRP 17 9.025 3.463 5.322 110 HD1 TRP 17 HD1 TRP 17 7.398 2.742 2.179 111 HE1 TRP 17 HE1 TRP 17 8.841 1.506 0.551 112 HE3 TRP 17 HE3 TRP 17 11.250 1.291 5.357 113 HZ2 TRP 17 HZ2 TRP 17 11.148 0.050 0.489 114 HZ3 TRP 17 HZ3 TRP 17 13.098 -0.053 4.347 115 HH2 TRP 17 HH2 TRP 17 13.047 -0.673 1.953 116 H ALA 18 H ALA 18 5.676 2.813 6.177 117 HA ALA 18 HA ALA 18 6.036 3.489 9.060 118 HB1 ALA 18 HB1 ALA 18 3.987 4.852 8.760 119 HB2 ALA 18 HB2 ALA 18 5.223 5.308 7.547 120 HB3 ALA 18 HB3 ALA 18 3.827 4.298 7.068 121 H CYS 19 H CYS 19 4.333 2.722 10.604 122 HA CYS 19 HA CYS 19 2.362 0.786 9.549 123 HB2 CYS 19 HB2 CYS 19 4.585 0.086 11.601 124 HB3 CYS 19 HB3 CYS 19 3.158 -0.949 11.288 125 HXT CYS 19 HOCA CYS 19 1.112 1.201 12.959 Start of MODEL 4 1 H1 GLY 1 H GLY 1 2.576 1.035 -0.843 2 HA2 GLY 1 HA3 GLY 1 0.832 -1.161 0.087 3 HA3 GLY 1 HA2 GLY 1 0.356 -0.402 -1.433 4 H LEU 2 H LEU 2 2.823 -2.460 0.189 5 HA LEU 2 HA LEU 2 3.275 -3.628 -2.534 6 HB2 LEU 2 HB2 LEU 2 5.112 -4.602 -0.427 7 HB3 LEU 2 HB3 LEU 2 5.504 -4.095 -2.081 8 HG LEU 2 HG LEU 2 5.185 -2.253 0.370 9 HD11 LEU 2 HD11 LEU 2 7.725 -3.215 -1.063 10 HD12 LEU 2 HD12 LEU 2 7.189 -3.707 0.568 11 HD13 LEU 2 HD13 LEU 2 7.671 -2.023 0.267 12 HD21 LEU 2 HD21 LEU 2 6.232 -1.579 -2.456 13 HD22 LEU 2 HD22 LEU 2 6.213 -0.474 -1.049 14 HD23 LEU 2 HD23 LEU 2 4.686 -0.998 -1.785 15 HA PRO 3 HA PRO 3 0.958 -6.836 -0.232 16 HB2 PRO 3 HB2 PRO 3 1.368 -9.102 -1.681 17 HB3 PRO 3 HB3 PRO 3 0.657 -7.654 -2.455 18 HG2 PRO 3 HG2 PRO 3 3.619 -8.399 -2.463 19 HG3 PRO 3 HG3 PRO 3 2.590 -8.188 -3.912 20 HD2 PRO 3 HD2 PRO 3 4.128 -6.097 -2.922 21 HD3 PRO 3 HD3 PRO 3 2.445 -5.770 -3.509 22 H TRP 4 H TRP 4 2.959 -6.036 1.401 23 HA TRP 4 HA TRP 4 3.333 -8.224 3.059 24 HB2 TRP 4 HB2 TRP 4 5.997 -8.424 2.766 25 HB3 TRP 4 HB3 TRP 4 4.898 -9.461 1.860 26 HD1 TRP 4 HD1 TRP 4 6.652 -6.029 1.169 27 HE1 TRP 4 HE1 TRP 4 7.311 -5.972 -1.250 28 HE3 TRP 4 HE3 TRP 4 4.897 -10.690 -0.328 29 HZ2 TRP 4 HZ2 TRP 4 7.058 -7.471 -3.520 30 HZ3 TRP 4 HZ3 TRP 4 5.178 -11.284 -2.737 31 HH2 TRP 4 HH2 TRP 4 6.223 -9.693 -4.316 32 H GLY 5 H GLY 5 2.541 -6.291 4.328 33 HA2 GLY 5 HA3 GLY 5 4.742 -5.024 5.699 34 HA3 GLY 5 HA2 GLY 5 4.063 -3.941 4.462 35 H CYS 6 H CYS 6 2.639 -2.452 5.545 36 HA CYS 6 HA CYS 6 0.896 -3.493 7.746 37 HB2 CYS 6 HB2 CYS 6 2.546 -0.867 7.594 38 HB3 CYS 6 HB3 CYS 6 1.532 -1.344 8.972 39 HA PRO 7 HA PRO 7 -2.048 -0.834 5.491 40 HB2 PRO 7 HB2 PRO 7 -3.676 0.184 7.495 41 HB3 PRO 7 HB3 PRO 7 -3.659 -1.547 7.044 42 HG2 PRO 7 HG2 PRO 7 -2.039 -0.276 9.322 43 HG3 PRO 7 HG3 PRO 7 -3.205 -1.625 9.458 44 HD2 PRO 7 HD2 PRO 7 -0.576 -2.175 9.207 45 HD3 PRO 7 HD3 PRO 7 -1.711 -3.107 8.175 46 H SER 8 H SER 8 -0.945 1.010 4.542 47 HA SER 8 HA SER 8 -1.248 3.472 5.979 48 HB2 SER 8 HB2 SER 8 1.059 4.206 6.300 49 HB3 SER 8 HB3 SER 8 0.851 2.653 7.135 50 HG SER 8 HG SER 8 2.190 3.008 4.643 51 H ASP 9 H ASP 9 0.586 1.997 3.148 52 HA ASP 9 HA ASP 9 0.544 4.589 1.763 53 HB2 ASP 9 HB2 ASP 9 1.716 3.332 -0.039 54 HB3 ASP 9 HB3 ASP 9 2.387 2.874 1.510 55 H ILE 10 H ILE 10 -0.277 4.007 -0.865 56 HA ILE 10 HA ILE 10 -2.873 4.212 -1.010 57 HB ILE 10 HB ILE 10 -3.000 2.970 -3.177 58 HG12 ILE 10 HG12 ILE 10 -1.379 1.078 -2.590 59 HG13 ILE 10 HG13 ILE 10 -1.393 1.716 -4.240 60 HG21 ILE 10 HG21 ILE 10 -0.582 4.854 -3.023 61 HG22 ILE 10 HG22 ILE 10 -1.489 4.398 -4.487 62 HG23 ILE 10 HG23 ILE 10 -2.292 5.313 -3.185 63 HD11 ILE 10 HD11 ILE 10 0.705 2.969 -3.874 64 HD12 ILE 10 HD12 ILE 10 0.766 2.407 -2.177 65 HD13 ILE 10 HD13 ILE 10 0.899 1.240 -3.508 66 HA PRO 11 HA PRO 11 -4.746 0.632 0.825 67 HB2 PRO 11 HB2 PRO 11 -7.224 0.445 -0.477 68 HB3 PRO 11 HB3 PRO 11 -6.807 1.790 0.630 69 HG2 PRO 11 HG2 PRO 11 -6.457 1.793 -2.413 70 HG3 PRO 11 HG3 PRO 11 -7.424 2.960 -1.451 71 HD2 PRO 11 HD2 PRO 11 -4.915 3.619 -2.120 72 HD3 PRO 11 HD3 PRO 11 -5.356 3.848 -0.389 73 H GLY 12 H GLY 12 -3.897 0.539 -2.652 74 HA2 GLY 12 HA3 GLY 12 -4.829 -1.872 -3.488 75 HA3 GLY 12 HA2 GLY 12 -3.158 -1.348 -3.814 76 H TRP 13 H TRP 13 -1.966 -1.445 -1.191 77 HA TRP 13 HA TRP 13 -2.420 -4.240 -0.284 78 HB2 TRP 13 HB2 TRP 13 0.220 -3.295 -1.535 79 HB3 TRP 13 HB3 TRP 13 -0.133 -4.922 -0.882 80 HD1 TRP 13 HD1 TRP 13 -0.185 -3.122 -4.108 81 HE1 TRP 13 HE1 TRP 13 -1.155 -4.643 -5.872 82 HE3 TRP 13 HE3 TRP 13 -2.238 -6.777 -1.053 83 HZ2 TRP 13 HZ2 TRP 13 -2.507 -7.019 -6.068 84 HZ3 TRP 13 HZ3 TRP 13 -3.397 -8.694 -2.180 85 HH2 TRP 13 HH2 TRP 13 -3.513 -8.819 -4.648 86 H ASN 14 H ASN 14 0.678 -3.706 0.842 87 HA ASN 14 HA ASN 14 -0.199 -1.932 3.064 88 HB2 ASN 14 HB2 ASN 14 0.029 -4.928 2.993 89 HB3 ASN 14 HB3 ASN 14 1.223 -4.240 4.085 90 HD21 ASN 14 HD21 ASN 14 0.050 -5.516 5.767 91 HD22 ASN 14 HD22 ASN 14 -1.385 -4.850 6.441 92 H THR 15 H THR 15 1.705 -0.754 3.934 93 HA THR 15 HA THR 15 4.183 -1.364 2.361 94 HB THR 15 HB THR 15 2.693 1.039 2.831 95 HG1 THR 15 HG1 THR 15 5.001 0.602 1.200 96 HG21 THR 15 HG21 THR 15 4.244 1.553 4.684 97 HG22 THR 15 HG22 THR 15 4.464 2.664 3.303 98 HG23 THR 15 HG23 THR 15 5.619 1.340 3.565 99 HA PRO 16 HA PRO 16 5.709 -2.322 6.504 100 HB2 PRO 16 HB2 PRO 16 8.366 -2.863 5.989 101 HB3 PRO 16 HB3 PRO 16 7.055 -3.881 5.322 102 HG2 PRO 16 HG2 PRO 16 8.522 -1.638 3.859 103 HG3 PRO 16 HG3 PRO 16 8.273 -3.309 3.298 104 HD2 PRO 16 HD2 PRO 16 6.557 -1.253 2.543 105 HD3 PRO 16 HD3 PRO 16 5.933 -2.928 2.848 106 H TRP 17 H TRP 17 7.348 0.271 4.531 107 HA TRP 17 HA TRP 17 9.094 1.233 6.352 108 HB2 TRP 17 HB2 TRP 17 7.398 3.198 4.701 109 HB3 TRP 17 HB3 TRP 17 9.055 3.425 5.301 110 HD1 TRP 17 HD1 TRP 17 7.266 2.545 2.231 111 HE1 TRP 17 HE1 TRP 17 8.699 1.317 0.585 112 HE3 TRP 17 HE3 TRP 17 11.302 1.381 5.294 113 HZ2 TRP 17 HZ2 TRP 17 11.080 -0.019 0.472 114 HZ3 TRP 17 HZ3 TRP 17 13.164 0.070 4.261 115 HH2 TRP 17 HH2 TRP 17 13.055 -0.621 1.888 116 H ALA 18 H ALA 18 5.683 2.662 6.169 117 HA ALA 18 HA ALA 18 6.033 3.477 9.023 118 HB1 ALA 18 HB1 ALA 18 5.224 5.235 7.441 119 HB2 ALA 18 HB2 ALA 18 3.838 4.201 6.985 120 HB3 ALA 18 HB3 ALA 18 3.977 4.817 8.657 121 H CYS 19 H CYS 19 4.393 2.700 10.609 122 HA CYS 19 HA CYS 19 2.391 0.765 9.606 123 HB2 CYS 19 HB2 CYS 19 4.635 0.049 11.620 124 HB3 CYS 19 HB3 CYS 19 3.199 -0.974 11.314 125 HXT CYS 19 HOCA CYS 19 2.295 2.265 13.303 Start of MODEL 5 1 H1 GLY 1 H GLY 1 2.510 1.051 -0.851 2 HA2 GLY 1 HA3 GLY 1 0.817 -1.168 0.123 3 HA3 GLY 1 HA2 GLY 1 0.315 -0.421 -1.395 4 H LEU 2 H LEU 2 2.823 -2.453 0.206 5 HA LEU 2 HA LEU 2 3.267 -3.610 -2.525 6 HB2 LEU 2 HB2 LEU 2 5.096 -4.580 -0.396 7 HB3 LEU 2 HB3 LEU 2 5.490 -4.114 -2.062 8 HG LEU 2 HG LEU 2 5.190 -2.222 0.353 9 HD11 LEU 2 HD11 LEU 2 7.673 -2.003 0.232 10 HD12 LEU 2 HD12 LEU 2 7.718 -3.211 -1.083 11 HD13 LEU 2 HD13 LEU 2 7.191 -3.681 0.558 12 HD21 LEU 2 HD21 LEU 2 6.210 -0.472 -1.107 13 HD22 LEU 2 HD22 LEU 2 4.672 -1.005 -1.817 14 HD23 LEU 2 HD23 LEU 2 6.210 -1.602 -2.494 15 HA PRO 3 HA PRO 3 0.957 -6.834 -0.229 16 HB2 PRO 3 HB2 PRO 3 1.376 -9.099 -1.681 17 HB3 PRO 3 HB3 PRO 3 0.659 -7.653 -2.454 18 HG2 PRO 3 HG2 PRO 3 3.625 -8.385 -2.462 19 HG3 PRO 3 HG3 PRO 3 2.596 -8.178 -3.911 20 HD2 PRO 3 HD2 PRO 3 4.124 -6.082 -2.918 21 HD3 PRO 3 HD3 PRO 3 2.441 -5.759 -3.505 22 H TRP 4 H TRP 4 2.953 -6.026 1.404 23 HA TRP 4 HA TRP 4 3.338 -8.211 3.063 24 HB2 TRP 4 HB2 TRP 4 6.001 -8.408 2.765 25 HB3 TRP 4 HB3 TRP 4 4.902 -9.448 1.861 26 HD1 TRP 4 HD1 TRP 4 6.650 -6.012 1.163 27 HE1 TRP 4 HE1 TRP 4 7.307 -5.957 -1.254 28 HE3 TRP 4 HE3 TRP 4 4.904 -10.680 -0.325 29 HZ2 TRP 4 HZ2 TRP 4 7.059 -7.463 -3.522 30 HZ3 TRP 4 HZ3 TRP 4 5.186 -11.278 -2.733 31 HH2 TRP 4 HH2 TRP 4 6.228 -9.688 -4.315 32 H GLY 5 H GLY 5 2.550 -6.277 4.336 33 HA2 GLY 5 HA3 GLY 5 4.755 -5.011 5.697 34 HA3 GLY 5 HA2 GLY 5 4.078 -3.926 4.461 35 H CYS 6 H CYS 6 2.596 -2.451 5.493 36 HA CYS 6 HA CYS 6 0.888 -3.485 7.725 37 HB2 CYS 6 HB2 CYS 6 2.530 -0.850 7.563 38 HB3 CYS 6 HB3 CYS 6 1.514 -1.328 8.940 39 HA PRO 7 HA PRO 7 -2.062 -0.841 5.467 40 HB2 PRO 7 HB2 PRO 7 -3.691 0.186 7.473 41 HB3 PRO 7 HB3 PRO 7 -3.683 -1.545 7.016 42 HG2 PRO 7 HG2 PRO 7 -2.063 -0.289 9.303 43 HG3 PRO 7 HG3 PRO 7 -3.227 -1.640 9.429 44 HD2 PRO 7 HD2 PRO 7 -0.594 -2.177 9.182 45 HD3 PRO 7 HD3 PRO 7 -1.725 -3.116 8.151 46 H SER 8 H SER 8 -1.158 1.095 4.508 47 HA SER 8 HA SER 8 -1.203 3.524 6.046 48 HB2 SER 8 HB2 SER 8 1.291 4.025 5.916 49 HB3 SER 8 HB3 SER 8 0.884 2.750 7.094 50 HG SER 8 HG SER 8 2.649 2.075 5.677 51 H ASP 9 H ASP 9 0.672 2.067 3.253 52 HA ASP 9 HA ASP 9 0.524 4.585 1.778 53 HB2 ASP 9 HB2 ASP 9 1.717 3.312 0.007 54 HB3 ASP 9 HB3 ASP 9 2.366 2.865 1.572 55 H ILE 10 H ILE 10 -0.277 3.998 -0.828 56 HA ILE 10 HA ILE 10 -2.868 4.194 -0.990 57 HB ILE 10 HB ILE 10 -2.989 2.966 -3.164 58 HG12 ILE 10 HG12 ILE 10 -1.381 1.066 -2.588 59 HG13 ILE 10 HG13 ILE 10 -1.376 1.719 -4.233 60 HG21 ILE 10 HG21 ILE 10 -1.469 4.399 -4.460 61 HG22 ILE 10 HG22 ILE 10 -2.274 5.308 -3.155 62 HG23 ILE 10 HG23 ILE 10 -0.565 4.843 -2.991 63 HD11 ILE 10 HD11 ILE 10 0.908 1.228 -3.472 64 HD12 ILE 10 HD12 ILE 10 0.722 2.957 -3.842 65 HD13 ILE 10 HD13 ILE 10 0.759 2.398 -2.144 66 HA PRO 11 HA PRO 11 -4.753 0.617 0.828 67 HB2 PRO 11 HB2 PRO 11 -7.228 0.440 -0.482 68 HB3 PRO 11 HB3 PRO 11 -6.811 1.780 0.631 69 HG2 PRO 11 HG2 PRO 11 -6.452 1.794 -2.412 70 HG3 PRO 11 HG3 PRO 11 -7.418 2.960 -1.448 71 HD2 PRO 11 HD2 PRO 11 -4.905 3.612 -2.107 72 HD3 PRO 11 HD3 PRO 11 -5.349 3.837 -0.376 73 H GLY 12 H GLY 12 -3.902 0.529 -2.650 74 HA2 GLY 12 HA3 GLY 12 -4.838 -1.882 -3.489 75 HA3 GLY 12 HA2 GLY 12 -3.167 -1.357 -3.816 76 H TRP 13 H TRP 13 -1.978 -1.455 -1.187 77 HA TRP 13 HA TRP 13 -2.423 -4.252 -0.287 78 HB2 TRP 13 HB2 TRP 13 0.212 -3.300 -1.544 79 HB3 TRP 13 HB3 TRP 13 -0.135 -4.928 -0.891 80 HD1 TRP 13 HD1 TRP 13 -0.205 -3.126 -4.116 81 HE1 TRP 13 HE1 TRP 13 -1.171 -4.652 -5.878 82 HE3 TRP 13 HE3 TRP 13 -2.228 -6.792 -1.057 83 HZ2 TRP 13 HZ2 TRP 13 -2.508 -7.037 -6.071 84 HZ3 TRP 13 HZ3 TRP 13 -3.377 -8.717 -2.180 85 HH2 TRP 13 HH2 TRP 13 -3.498 -8.844 -4.648 86 H ASN 14 H ASN 14 0.678 -3.716 0.834 87 HA ASN 14 HA ASN 14 -0.199 -1.942 3.056 88 HB2 ASN 14 HB2 ASN 14 0.045 -4.937 2.984 89 HB3 ASN 14 HB3 ASN 14 1.225 -4.241 4.086 90 HD21 ASN 14 HD21 ASN 14 0.050 -5.516 5.762 91 HD22 ASN 14 HD22 ASN 14 -1.396 -4.859 6.424 92 H THR 15 H THR 15 1.674 -0.691 3.830 93 HA THR 15 HA THR 15 4.192 -1.355 2.345 94 HB THR 15 HB THR 15 2.854 1.179 3.125 95 HG1 THR 15 HG1 THR 15 4.557 0.493 0.899 96 HG21 THR 15 HG21 THR 15 4.855 2.563 3.033 97 HG22 THR 15 HG22 THR 15 5.869 1.098 2.919 98 HG23 THR 15 HG23 THR 15 4.949 1.449 4.420 99 HA PRO 16 HA PRO 16 5.671 -2.291 6.504 100 HB2 PRO 16 HB2 PRO 16 8.337 -2.825 6.015 101 HB3 PRO 16 HB3 PRO 16 7.038 -3.854 5.342 102 HG2 PRO 16 HG2 PRO 16 8.487 -1.596 3.882 103 HG3 PRO 16 HG3 PRO 16 8.279 -3.276 3.326 104 HD2 PRO 16 HD2 PRO 16 6.544 -1.277 2.531 105 HD3 PRO 16 HD3 PRO 16 5.925 -2.944 2.869 106 H TRP 17 H TRP 17 7.282 0.335 4.539 107 HA TRP 17 HA TRP 17 9.041 1.245 6.389 108 HB2 TRP 17 HB2 TRP 17 7.424 3.248 4.718 109 HB3 TRP 17 HB3 TRP 17 9.070 3.440 5.357 110 HD1 TRP 17 HD1 TRP 17 7.422 2.809 2.218 111 HE1 TRP 17 HE1 TRP 17 8.812 1.530 0.574 112 HE3 TRP 17 HE3 TRP 17 11.216 1.165 5.374 113 HZ2 TRP 17 HZ2 TRP 17 11.051 -0.026 0.495 114 HZ3 TRP 17 HZ3 TRP 17 12.997 -0.254 4.350 115 HH2 TRP 17 HH2 TRP 17 12.916 -0.849 1.950 116 H ALA 18 H ALA 18 5.676 2.819 6.181 117 HA ALA 18 HA ALA 18 6.016 3.504 9.063 118 HB1 ALA 18 HB1 ALA 18 3.967 4.866 8.748 119 HB2 ALA 18 HB2 ALA 18 5.213 5.318 7.543 120 HB3 ALA 18 HB3 ALA 18 3.820 4.308 7.056 121 H CYS 19 H CYS 19 4.314 2.737 10.603 122 HA CYS 19 HA CYS 19 2.343 0.800 9.548 123 HB2 CYS 19 HB2 CYS 19 4.557 0.098 11.609 124 HB3 CYS 19 HB3 CYS 19 3.135 -0.938 11.280 125 HXT CYS 19 HOCA CYS 19 0.959 1.217 12.852 Start of MODEL 6 1 H1 GLY 1 H GLY 1 2.572 1.035 -0.846 2 HA2 GLY 1 HA3 GLY 1 0.836 -1.161 0.095 3 HA3 GLY 1 HA2 GLY 1 0.350 -0.404 -1.423 4 H LEU 2 H LEU 2 2.828 -2.454 0.190 5 HA LEU 2 HA LEU 2 3.288 -3.618 -2.530 6 HB2 LEU 2 HB2 LEU 2 5.110 -4.575 -0.395 7 HB3 LEU 2 HB3 LEU 2 5.508 -4.112 -2.059 8 HG LEU 2 HG LEU 2 5.192 -2.215 0.352 9 HD11 LEU 2 HD11 LEU 2 7.673 -1.991 0.246 10 HD12 LEU 2 HD12 LEU 2 7.731 -3.201 -1.067 11 HD13 LEU 2 HD13 LEU 2 7.194 -3.671 0.570 12 HD21 LEU 2 HD21 LEU 2 6.232 -1.597 -2.486 13 HD22 LEU 2 HD22 LEU 2 6.213 -0.465 -1.102 14 HD23 LEU 2 HD23 LEU 2 4.686 -1.005 -1.825 15 HA PRO 3 HA PRO 3 0.968 -6.833 -0.232 16 HB2 PRO 3 HB2 PRO 3 1.383 -9.099 -1.680 17 HB3 PRO 3 HB3 PRO 3 0.671 -7.656 -2.456 18 HG2 PRO 3 HG2 PRO 3 3.633 -8.394 -2.459 19 HG3 PRO 3 HG3 PRO 3 2.608 -8.186 -3.910 20 HD2 PRO 3 HD2 PRO 3 4.139 -6.091 -2.916 21 HD3 PRO 3 HD3 PRO 3 2.458 -5.767 -3.508 22 H TRP 4 H TRP 4 2.962 -6.028 1.404 23 HA TRP 4 HA TRP 4 3.340 -8.212 3.064 24 HB2 TRP 4 HB2 TRP 4 6.006 -8.407 2.770 25 HB3 TRP 4 HB3 TRP 4 4.909 -9.447 1.864 26 HD1 TRP 4 HD1 TRP 4 6.649 -6.007 1.171 27 HE1 TRP 4 HE1 TRP 4 7.310 -5.951 -1.247 28 HE3 TRP 4 HE3 TRP 4 4.918 -10.680 -0.320 29 HZ2 TRP 4 HZ2 TRP 4 7.068 -7.457 -3.515 30 HZ3 TRP 4 HZ3 TRP 4 5.206 -11.278 -2.727 31 HH2 TRP 4 HH2 TRP 4 6.245 -9.685 -4.308 32 H GLY 5 H GLY 5 2.546 -6.276 4.332 33 HA2 GLY 5 HA3 GLY 5 4.748 -5.022 5.712 34 HA3 GLY 5 HA2 GLY 5 4.081 -3.933 4.473 35 H CYS 6 H CYS 6 2.644 -2.446 5.545 36 HA CYS 6 HA CYS 6 0.901 -3.482 7.748 37 HB2 CYS 6 HB2 CYS 6 2.550 -0.855 7.592 38 HB3 CYS 6 HB3 CYS 6 1.529 -1.322 8.968 39 HA PRO 7 HA PRO 7 -2.044 -0.835 5.482 40 HB2 PRO 7 HB2 PRO 7 -3.682 0.178 7.480 41 HB3 PRO 7 HB3 PRO 7 -3.657 -1.553 7.030 42 HG2 PRO 7 HG2 PRO 7 -2.048 -0.276 9.313 43 HG3 PRO 7 HG3 PRO 7 -3.209 -1.629 9.447 44 HD2 PRO 7 HD2 PRO 7 -0.576 -2.166 9.201 45 HD3 PRO 7 HD3 PRO 7 -1.705 -3.107 8.170 46 H SER 8 H SER 8 -0.946 1.009 4.538 47 HA SER 8 HA SER 8 -1.237 3.470 5.977 48 HB2 SER 8 HB2 SER 8 1.080 4.192 6.295 49 HB3 SER 8 HB3 SER 8 0.842 2.644 7.129 50 HG SER 8 HG SER 8 2.195 2.984 4.632 51 H ASP 9 H ASP 9 0.584 2.001 3.144 52 HA ASP 9 HA ASP 9 0.539 4.594 1.764 53 HB2 ASP 9 HB2 ASP 9 1.709 3.334 -0.044 54 HB3 ASP 9 HB3 ASP 9 2.384 2.883 1.505 55 H ILE 10 H ILE 10 -0.284 4.019 -0.865 56 HA ILE 10 HA ILE 10 -2.880 4.212 -1.013 57 HB ILE 10 HB ILE 10 -3.002 2.966 -3.180 58 HG12 ILE 10 HG12 ILE 10 -1.390 1.078 -2.600 59 HG13 ILE 10 HG13 ILE 10 -1.384 1.725 -4.246 60 HG21 ILE 10 HG21 ILE 10 -1.493 4.398 -4.491 61 HG22 ILE 10 HG22 ILE 10 -2.301 5.311 -3.191 62 HG23 ILE 10 HG23 ILE 10 -0.590 4.859 -3.027 63 HD11 ILE 10 HD11 ILE 10 0.900 1.243 -3.495 64 HD12 ILE 10 HD12 ILE 10 0.712 2.974 -3.849 65 HD13 ILE 10 HD13 ILE 10 0.753 2.399 -2.157 66 HA PRO 11 HA PRO 11 -4.739 0.631 0.830 67 HB2 PRO 11 HB2 PRO 11 -7.218 0.433 -0.468 68 HB3 PRO 11 HB3 PRO 11 -6.805 1.780 0.635 69 HG2 PRO 11 HG2 PRO 11 -6.458 1.780 -2.409 70 HG3 PRO 11 HG3 PRO 11 -7.427 2.945 -1.448 71 HD2 PRO 11 HD2 PRO 11 -4.919 3.610 -2.120 72 HD3 PRO 11 HD3 PRO 11 -5.361 3.842 -0.389 73 H GLY 12 H GLY 12 -3.907 0.536 -2.653 74 HA2 GLY 12 HA3 GLY 12 -4.827 -1.876 -3.488 75 HA3 GLY 12 HA2 GLY 12 -3.156 -1.350 -3.811 76 H TRP 13 H TRP 13 -1.966 -1.447 -1.187 77 HA TRP 13 HA TRP 13 -2.417 -4.242 -0.281 78 HB2 TRP 13 HB2 TRP 13 0.221 -3.295 -1.534 79 HB3 TRP 13 HB3 TRP 13 -0.130 -4.922 -0.881 80 HD1 TRP 13 HD1 TRP 13 -0.201 -3.119 -4.108 81 HE1 TRP 13 HE1 TRP 13 -1.171 -4.643 -5.868 82 HE3 TRP 13 HE3 TRP 13 -2.218 -6.786 -1.045 83 HZ2 TRP 13 HZ2 TRP 13 -2.511 -7.028 -6.059 84 HZ3 TRP 13 HZ3 TRP 13 -3.372 -8.709 -2.167 85 HH2 TRP 13 HH2 TRP 13 -3.499 -8.834 -4.635 86 H ASN 14 H ASN 14 0.680 -3.712 0.846 87 HA ASN 14 HA ASN 14 -0.195 -1.931 3.065 88 HB2 ASN 14 HB2 ASN 14 0.062 -4.928 2.999 89 HB3 ASN 14 HB3 ASN 14 1.227 -4.216 4.108 90 HD21 ASN 14 HD21 ASN 14 0.044 -5.506 5.773 91 HD22 ASN 14 HD22 ASN 14 -1.406 -4.849 6.427 92 H THR 15 H THR 15 1.706 -0.746 3.924 93 HA THR 15 HA THR 15 4.186 -1.353 2.355 94 HB THR 15 HB THR 15 2.696 1.055 2.843 95 HG1 THR 15 HG1 THR 15 4.967 0.602 1.164 96 HG21 THR 15 HG21 THR 15 5.639 1.345 3.507 97 HG22 THR 15 HG22 THR 15 4.290 1.564 4.661 98 HG23 THR 15 HG23 THR 15 4.480 2.673 3.272 99 HA PRO 16 HA PRO 16 5.698 -2.322 6.497 100 HB2 PRO 16 HB2 PRO 16 8.356 -2.866 5.989 101 HB3 PRO 16 HB3 PRO 16 7.046 -3.877 5.309 102 HG2 PRO 16 HG2 PRO 16 8.517 -1.621 3.868 103 HG3 PRO 16 HG3 PRO 16 8.278 -3.290 3.294 104 HD2 PRO 16 HD2 PRO 16 6.559 -1.239 2.542 105 HD3 PRO 16 HD3 PRO 16 5.935 -2.916 2.843 106 H TRP 17 H TRP 17 7.329 0.285 4.544 107 HA TRP 17 HA TRP 17 9.088 1.212 6.382 108 HB2 TRP 17 HB2 TRP 17 7.445 3.218 4.732 109 HB3 TRP 17 HB3 TRP 17 9.110 3.394 5.326 110 HD1 TRP 17 HD1 TRP 17 7.300 2.624 2.253 111 HE1 TRP 17 HE1 TRP 17 8.673 1.346 0.594 112 HE3 TRP 17 HE3 TRP 17 11.273 1.229 5.304 113 HZ2 TRP 17 HZ2 TRP 17 10.981 -0.109 0.468 114 HZ3 TRP 17 HZ3 TRP 17 13.065 -0.166 4.257 115 HH2 TRP 17 HH2 TRP 17 12.922 -0.827 1.878 116 H ALA 18 H ALA 18 5.696 2.682 6.166 117 HA ALA 18 HA ALA 18 6.030 3.503 9.018 118 HB1 ALA 18 HB1 ALA 18 5.221 5.249 7.424 119 HB2 ALA 18 HB2 ALA 18 3.839 4.208 6.970 120 HB3 ALA 18 HB3 ALA 18 3.974 4.833 8.640 121 H CYS 19 H CYS 19 4.405 2.716 10.609 122 HA CYS 19 HA CYS 19 2.392 0.786 9.612 123 HB2 CYS 19 HB2 CYS 19 4.628 0.066 11.627 124 HB3 CYS 19 HB3 CYS 19 3.189 -0.951 11.318 125 HXT CYS 19 HOCA CYS 19 2.290 2.205 13.338 Start of MODEL 7 1 H1 GLY 1 H GLY 1 2.574 1.036 -0.839 2 HA2 GLY 1 HA3 GLY 1 0.836 -1.157 0.108 3 HA3 GLY 1 HA2 GLY 1 0.351 -0.402 -1.410 4 H LEU 2 H LEU 2 2.823 -2.463 0.197 5 HA LEU 2 HA LEU 2 3.273 -3.624 -2.530 6 HB2 LEU 2 HB2 LEU 2 5.101 -4.594 -0.404 7 HB3 LEU 2 HB3 LEU 2 5.499 -4.114 -2.065 8 HG LEU 2 HG LEU 2 5.182 -2.236 0.360 9 HD11 LEU 2 HD11 LEU 2 7.667 -2.014 0.256 10 HD12 LEU 2 HD12 LEU 2 7.721 -3.221 -1.060 11 HD13 LEU 2 HD13 LEU 2 7.182 -3.694 0.576 12 HD21 LEU 2 HD21 LEU 2 6.206 -0.476 -1.078 13 HD22 LEU 2 HD22 LEU 2 4.684 -1.016 -1.815 14 HD23 LEU 2 HD23 LEU 2 6.236 -1.599 -2.471 15 HA PRO 3 HA PRO 3 0.952 -6.839 -0.233 16 HB2 PRO 3 HB2 PRO 3 1.365 -9.104 -1.682 17 HB3 PRO 3 HB3 PRO 3 0.653 -7.657 -2.456 18 HG2 PRO 3 HG2 PRO 3 3.615 -8.399 -2.462 19 HG3 PRO 3 HG3 PRO 3 2.587 -8.189 -3.912 20 HD2 PRO 3 HD2 PRO 3 4.123 -6.097 -2.921 21 HD3 PRO 3 HD3 PRO 3 2.441 -5.770 -3.509 22 H TRP 4 H TRP 4 2.950 -6.035 1.401 23 HA TRP 4 HA TRP 4 3.328 -8.222 3.060 24 HB2 TRP 4 HB2 TRP 4 5.992 -8.418 2.768 25 HB3 TRP 4 HB3 TRP 4 4.895 -9.458 1.863 26 HD1 TRP 4 HD1 TRP 4 6.646 -6.025 1.169 27 HE1 TRP 4 HE1 TRP 4 7.305 -5.969 -1.249 28 HE3 TRP 4 HE3 TRP 4 4.894 -10.689 -0.325 29 HZ2 TRP 4 HZ2 TRP 4 7.054 -7.472 -3.519 30 HZ3 TRP 4 HZ3 TRP 4 5.177 -11.285 -2.732 31 HH2 TRP 4 HH2 TRP 4 6.221 -9.695 -4.313 32 H GLY 5 H GLY 5 2.536 -6.293 4.333 33 HA2 GLY 5 HA3 GLY 5 4.733 -5.023 5.704 34 HA3 GLY 5 HA2 GLY 5 4.059 -3.939 4.463 35 H CYS 6 H CYS 6 2.648 -2.443 5.551 36 HA CYS 6 HA CYS 6 0.882 -3.482 7.738 37 HB2 CYS 6 HB2 CYS 6 2.540 -0.858 7.598 38 HB3 CYS 6 HB3 CYS 6 1.527 -1.345 8.975 39 HA PRO 7 HA PRO 7 -2.028 -0.811 5.456 40 HB2 PRO 7 HB2 PRO 7 -3.647 0.259 7.452 41 HB3 PRO 7 HB3 PRO 7 -3.669 -1.473 7.003 42 HG2 PRO 7 HG2 PRO 7 -2.035 -0.234 9.286 43 HG3 PRO 7 HG3 PRO 7 -3.222 -1.565 9.418 44 HD2 PRO 7 HD2 PRO 7 -0.599 -2.154 9.182 45 HD3 PRO 7 HD3 PRO 7 -1.743 -3.073 8.146 46 H SER 8 H SER 8 -1.249 1.171 4.484 47 HA SER 8 HA SER 8 -1.198 3.580 6.008 48 HB2 SER 8 HB2 SER 8 1.321 4.050 5.810 49 HB3 SER 8 HB3 SER 8 0.907 2.877 7.076 50 HG SER 8 HG SER 8 1.530 1.194 5.539 51 H ASP 9 H ASP 9 0.674 2.093 3.225 52 HA ASP 9 HA ASP 9 0.548 4.607 1.738 53 HB2 ASP 9 HB2 ASP 9 1.718 3.330 -0.043 54 HB3 ASP 9 HB3 ASP 9 2.401 2.890 1.505 55 H ILE 10 H ILE 10 -0.274 4.019 -0.863 56 HA ILE 10 HA ILE 10 -2.864 4.211 -1.013 57 HB ILE 10 HB ILE 10 -2.991 2.968 -3.179 58 HG12 ILE 10 HG12 ILE 10 -1.374 1.074 -2.592 59 HG13 ILE 10 HG13 ILE 10 -1.381 1.715 -4.242 60 HG21 ILE 10 HG21 ILE 10 -2.283 5.311 -3.187 61 HG22 ILE 10 HG22 ILE 10 -0.572 4.851 -3.027 62 HG23 ILE 10 HG23 ILE 10 -1.481 4.395 -4.490 63 HD11 ILE 10 HD11 ILE 10 0.908 1.235 -3.497 64 HD12 ILE 10 HD12 ILE 10 0.717 2.964 -3.867 65 HD13 ILE 10 HD13 ILE 10 0.767 2.405 -2.168 66 HA PRO 11 HA PRO 11 -4.745 0.636 0.822 67 HB2 PRO 11 HB2 PRO 11 -7.221 0.454 -0.483 68 HB3 PRO 11 HB3 PRO 11 -6.803 1.798 0.625 69 HG2 PRO 11 HG2 PRO 11 -6.450 1.802 -2.418 70 HG3 PRO 11 HG3 PRO 11 -7.415 2.970 -1.456 71 HD2 PRO 11 HD2 PRO 11 -4.905 3.624 -2.122 72 HD3 PRO 11 HD3 PRO 11 -5.347 3.853 -0.391 73 H GLY 12 H GLY 12 -3.894 0.541 -2.655 74 HA2 GLY 12 HA3 GLY 12 -4.829 -1.870 -3.490 75 HA3 GLY 12 HA2 GLY 12 -3.158 -1.347 -3.816 76 H TRP 13 H TRP 13 -1.966 -1.444 -1.192 77 HA TRP 13 HA TRP 13 -2.422 -4.238 -0.283 78 HB2 TRP 13 HB2 TRP 13 0.219 -3.298 -1.536 79 HB3 TRP 13 HB3 TRP 13 -0.138 -4.924 -0.883 80 HD1 TRP 13 HD1 TRP 13 -0.182 -3.125 -4.109 81 HE1 TRP 13 HE1 TRP 13 -1.153 -4.643 -5.874 82 HE3 TRP 13 HE3 TRP 13 -2.249 -6.774 -1.057 83 HZ2 TRP 13 HZ2 TRP 13 -2.510 -7.017 -6.072 84 HZ3 TRP 13 HZ3 TRP 13 -3.411 -8.688 -2.185 85 HH2 TRP 13 HH2 TRP 13 -3.522 -8.814 -4.653 86 H ASN 14 H ASN 14 0.677 -3.712 0.842 87 HA ASN 14 HA ASN 14 -0.193 -1.933 3.061 88 HB2 ASN 14 HB2 ASN 14 0.021 -4.928 2.993 89 HB3 ASN 14 HB3 ASN 14 1.220 -4.246 4.083 90 HD21 ASN 14 HD21 ASN 14 0.044 -5.515 5.768 91 HD22 ASN 14 HD22 ASN 14 -1.388 -4.841 6.444 92 H THR 15 H THR 15 1.707 -0.760 3.928 93 HA THR 15 HA THR 15 4.184 -1.365 2.359 94 HB THR 15 HB THR 15 2.678 1.002 2.746 95 HG1 THR 15 HG1 THR 15 5.091 0.624 1.270 96 HG21 THR 15 HG21 THR 15 4.343 2.693 3.325 97 HG22 THR 15 HG22 THR 15 5.544 1.427 3.655 98 HG23 THR 15 HG23 THR 15 4.106 1.583 4.698 99 HA PRO 16 HA PRO 16 5.709 -2.319 6.504 100 HB2 PRO 16 HB2 PRO 16 8.362 -2.871 5.989 101 HB3 PRO 16 HB3 PRO 16 7.050 -3.880 5.308 102 HG2 PRO 16 HG2 PRO 16 8.515 -1.614 3.873 103 HG3 PRO 16 HG3 PRO 16 8.289 -3.284 3.296 104 HD2 PRO 16 HD2 PRO 16 6.558 -1.249 2.541 105 HD3 PRO 16 HD3 PRO 16 5.940 -2.926 2.849 106 H TRP 17 H TRP 17 7.298 0.296 4.529 107 HA TRP 17 HA TRP 17 9.085 1.231 6.350 108 HB2 TRP 17 HB2 TRP 17 7.390 3.204 4.707 109 HB3 TRP 17 HB3 TRP 17 9.049 3.426 5.301 110 HD1 TRP 17 HD1 TRP 17 7.243 2.523 2.241 111 HE1 TRP 17 HE1 TRP 17 8.680 1.301 0.591 112 HE3 TRP 17 HE3 TRP 17 11.299 1.399 5.291 113 HZ2 TRP 17 HZ2 TRP 17 11.073 -0.013 0.473 114 HZ3 TRP 17 HZ3 TRP 17 13.165 0.096 4.257 115 HH2 TRP 17 HH2 TRP 17 13.056 -0.601 1.886 116 H ALA 18 H ALA 18 5.661 2.616 6.167 117 HA ALA 18 HA ALA 18 6.018 3.483 9.006 118 HB1 ALA 18 HB1 ALA 18 3.810 4.159 6.965 119 HB2 ALA 18 HB2 ALA 18 3.946 4.800 8.628 120 HB3 ALA 18 HB3 ALA 18 5.188 5.211 7.405 121 H CYS 19 H CYS 19 4.431 2.678 10.618 122 HA CYS 19 HA CYS 19 2.391 0.757 9.672 123 HB2 CYS 19 HB2 CYS 19 4.694 0.019 11.610 124 HB3 CYS 19 HB3 CYS 19 3.253 -1.004 11.327 125 HXT CYS 19 HOCA CYS 19 1.064 1.204 12.940 Start of MODEL 8 1 H1 GLY 1 H GLY 1 2.522 1.059 -0.838 2 HA2 GLY 1 HA3 GLY 1 0.979 -1.162 0.320 3 HA3 GLY 1 HA2 GLY 1 0.339 -0.548 -1.204 4 H LEU 2 H LEU 2 2.915 -2.491 0.298 5 HA LEU 2 HA LEU 2 3.380 -3.599 -2.453 6 HB2 LEU 2 HB2 LEU 2 5.088 -4.467 -0.115 7 HB3 LEU 2 HB3 LEU 2 5.535 -4.313 -1.833 8 HG LEU 2 HG LEU 2 5.276 -2.046 0.249 9 HD11 LEU 2 HD11 LEU 2 7.239 -3.552 0.633 10 HD12 LEU 2 HD12 LEU 2 7.742 -1.918 0.134 11 HD13 LEU 2 HD13 LEU 2 7.790 -3.264 -1.041 12 HD21 LEU 2 HD21 LEU 2 6.292 -1.877 -2.654 13 HD22 LEU 2 HD22 LEU 2 6.309 -0.556 -1.443 14 HD23 LEU 2 HD23 LEU 2 4.759 -1.181 -2.055 15 HA PRO 3 HA PRO 3 0.969 -6.839 -0.199 16 HB2 PRO 3 HB2 PRO 3 1.379 -9.091 -1.654 17 HB3 PRO 3 HB3 PRO 3 0.664 -7.639 -2.422 18 HG2 PRO 3 HG2 PRO 3 3.612 -8.403 -2.446 19 HG3 PRO 3 HG3 PRO 3 2.580 -8.167 -3.890 20 HD2 PRO 3 HD2 PRO 3 4.142 -6.100 -2.893 21 HD3 PRO 3 HD3 PRO 3 2.463 -5.748 -3.472 22 H TRP 4 H TRP 4 2.944 -6.044 1.442 23 HA TRP 4 HA TRP 4 3.367 -8.226 3.087 24 HB2 TRP 4 HB2 TRP 4 6.030 -8.388 2.784 25 HB3 TRP 4 HB3 TRP 4 4.944 -9.435 1.871 26 HD1 TRP 4 HD1 TRP 4 6.689 -5.984 1.197 27 HE1 TRP 4 HE1 TRP 4 7.348 -5.921 -1.215 28 HE3 TRP 4 HE3 TRP 4 4.942 -10.650 -0.322 29 HZ2 TRP 4 HZ2 TRP 4 7.066 -7.396 -3.502 30 HZ3 TRP 4 HZ3 TRP 4 5.222 -11.229 -2.733 31 HH2 TRP 4 HH2 TRP 4 6.242 -9.618 -4.308 32 H GLY 5 H GLY 5 2.570 -6.327 4.388 33 HA2 GLY 5 HA3 GLY 5 4.728 -5.034 5.753 34 HA3 GLY 5 HA2 GLY 5 4.098 -3.945 4.497 35 H CYS 6 H CYS 6 2.599 -2.453 5.473 36 HA CYS 6 HA CYS 6 0.834 -3.445 7.677 37 HB2 CYS 6 HB2 CYS 6 2.513 -0.848 7.538 38 HB3 CYS 6 HB3 CYS 6 1.463 -1.309 8.897 39 HA PRO 7 HA PRO 7 -2.037 -0.813 5.327 40 HB2 PRO 7 HB2 PRO 7 -3.789 0.114 7.264 41 HB3 PRO 7 HB3 PRO 7 -3.689 -1.616 6.811 42 HG2 PRO 7 HG2 PRO 7 -2.235 -0.295 9.159 43 HG3 PRO 7 HG3 PRO 7 -3.347 -1.695 9.230 44 HD2 PRO 7 HD2 PRO 7 -0.677 -2.112 9.096 45 HD3 PRO 7 HD3 PRO 7 -1.736 -3.111 8.042 46 H SER 8 H SER 8 -0.974 1.100 4.457 47 HA SER 8 HA SER 8 -1.341 3.534 5.964 48 HB2 SER 8 HB2 SER 8 1.161 4.143 6.041 49 HB3 SER 8 HB3 SER 8 0.630 2.924 7.233 50 HG SER 8 HG SER 8 2.536 2.177 6.117 51 H ASP 9 H ASP 9 0.874 2.247 3.328 52 HA ASP 9 HA ASP 9 0.641 4.667 1.773 53 HB2 ASP 9 HB2 ASP 9 1.647 3.356 -0.094 54 HB3 ASP 9 HB3 ASP 9 2.446 2.943 1.408 55 H ILE 10 H ILE 10 -0.328 4.286 -0.705 56 HA ILE 10 HA ILE 10 -2.902 4.313 -0.982 57 HB ILE 10 HB ILE 10 -2.687 2.717 -3.077 58 HG12 ILE 10 HG12 ILE 10 0.334 2.871 -2.581 59 HG13 ILE 10 HG13 ILE 10 -0.612 1.541 -1.888 60 HG21 ILE 10 HG21 ILE 10 -1.405 4.380 -4.388 61 HG22 ILE 10 HG22 ILE 10 -2.543 5.176 -3.274 62 HG23 ILE 10 HG23 ILE 10 -0.799 5.138 -2.894 63 HD11 ILE 10 HD11 ILE 10 -1.416 0.846 -4.134 64 HD12 ILE 10 HD12 ILE 10 -0.494 2.179 -4.895 65 HD13 ILE 10 HD13 ILE 10 0.367 0.865 -4.044 66 HA PRO 11 HA PRO 11 -4.684 0.664 0.845 67 HB2 PRO 11 HB2 PRO 11 -7.189 0.547 -0.321 68 HB3 PRO 11 HB3 PRO 11 -6.683 1.959 0.660 69 HG2 PRO 11 HG2 PRO 11 -6.445 1.703 -2.383 70 HG3 PRO 11 HG3 PRO 11 -7.369 2.961 -1.492 71 HD2 PRO 11 HD2 PRO 11 -4.818 3.487 -2.282 72 HD3 PRO 11 HD3 PRO 11 -5.296 3.935 -0.598 73 H GLY 12 H GLY 12 -3.613 0.507 -2.498 74 HA2 GLY 12 HA3 GLY 12 -4.841 -1.838 -3.376 75 HA3 GLY 12 HA2 GLY 12 -3.170 -1.375 -3.793 76 H TRP 13 H TRP 13 -1.963 -1.478 -1.134 77 HA TRP 13 HA TRP 13 -2.383 -4.296 -0.296 78 HB2 TRP 13 HB2 TRP 13 0.231 -3.275 -1.552 79 HB3 TRP 13 HB3 TRP 13 -0.073 -4.918 -0.916 80 HD1 TRP 13 HD1 TRP 13 -0.238 -3.068 -4.116 81 HE1 TRP 13 HE1 TRP 13 -1.212 -4.583 -5.882 82 HE3 TRP 13 HE3 TRP 13 -2.129 -6.820 -1.076 83 HZ2 TRP 13 HZ2 TRP 13 -2.511 -6.989 -6.087 84 HZ3 TRP 13 HZ3 TRP 13 -3.266 -8.747 -2.208 85 HH2 TRP 13 HH2 TRP 13 -3.438 -8.836 -4.673 86 H ASN 14 H ASN 14 0.715 -3.725 0.838 87 HA ASN 14 HA ASN 14 -0.192 -2.015 3.092 88 HB2 ASN 14 HB2 ASN 14 -0.031 -4.987 2.969 89 HB3 ASN 14 HB3 ASN 14 1.204 -4.375 4.064 90 HD21 ASN 14 HD21 ASN 14 0.036 -5.630 5.747 91 HD22 ASN 14 HD22 ASN 14 -1.375 -4.945 6.450 92 H THR 15 H THR 15 1.674 -0.694 3.769 93 HA THR 15 HA THR 15 4.175 -1.422 2.304 94 HB THR 15 HB THR 15 2.726 1.007 2.621 95 HG1 THR 15 HG1 THR 15 5.096 0.507 1.122 96 HG21 THR 15 HG21 THR 15 4.467 2.646 3.113 97 HG22 THR 15 HG22 THR 15 5.618 1.345 3.481 98 HG23 THR 15 HG23 THR 15 4.200 1.598 4.528 99 HA PRO 16 HA PRO 16 5.650 -2.318 6.470 100 HB2 PRO 16 HB2 PRO 16 8.307 -2.869 5.998 101 HB3 PRO 16 HB3 PRO 16 7.002 -3.880 5.306 102 HG2 PRO 16 HG2 PRO 16 8.501 -1.634 3.887 103 HG3 PRO 16 HG3 PRO 16 8.265 -3.308 3.317 104 HD2 PRO 16 HD2 PRO 16 6.559 -1.270 2.510 105 HD3 PRO 16 HD3 PRO 16 5.937 -2.943 2.827 106 H TRP 17 H TRP 17 7.306 0.287 4.525 107 HA TRP 17 HA TRP 17 9.078 1.206 6.343 108 HB2 TRP 17 HB2 TRP 17 7.363 3.184 4.739 109 HB3 TRP 17 HB3 TRP 17 9.023 3.420 5.337 110 HD1 TRP 17 HD1 TRP 17 7.284 2.603 2.237 111 HE1 TRP 17 HE1 TRP 17 8.731 1.389 0.590 112 HE3 TRP 17 HE3 TRP 17 11.276 1.356 5.331 113 HZ2 TRP 17 HZ2 TRP 17 11.096 0.026 0.490 114 HZ3 TRP 17 HZ3 TRP 17 13.132 0.037 4.305 115 HH2 TRP 17 HH2 TRP 17 13.046 -0.621 1.922 116 H ALA 18 H ALA 18 5.638 2.563 6.218 117 HA ALA 18 HA ALA 18 6.034 3.382 9.078 118 HB1 ALA 18 HB1 ALA 18 4.056 4.830 8.729 119 HB2 ALA 18 HB2 ALA 18 5.341 5.213 7.541 120 HB3 ALA 18 HB3 ALA 18 3.912 4.261 7.038 121 H CYS 19 H CYS 19 4.364 2.658 10.637 122 HA CYS 19 HA CYS 19 2.309 0.785 9.617 123 HB2 CYS 19 HB2 CYS 19 4.529 0.020 11.633 124 HB3 CYS 19 HB3 CYS 19 3.096 -0.996 11.295 125 HXT CYS 19 HOCA CYS 19 0.931 1.232 12.890 Start of MODEL 9 1 H1 GLY 1 H GLY 1 2.559 1.038 -0.861 2 HA2 GLY 1 HA3 GLY 1 0.944 -1.163 0.242 3 HA3 GLY 1 HA2 GLY 1 0.366 -0.534 -1.302 4 H LEU 2 H LEU 2 2.891 -2.488 0.272 5 HA LEU 2 HA LEU 2 3.376 -3.635 -2.457 6 HB2 LEU 2 HB2 LEU 2 5.089 -4.511 -0.145 7 HB3 LEU 2 HB3 LEU 2 5.541 -4.303 -1.854 8 HG LEU 2 HG LEU 2 5.258 -2.093 0.283 9 HD11 LEU 2 HD11 LEU 2 7.221 -3.597 0.654 10 HD12 LEU 2 HD12 LEU 2 7.730 -1.956 0.188 11 HD13 LEU 2 HD13 LEU 2 7.786 -3.281 -1.009 12 HD21 LEU 2 HD21 LEU 2 4.768 -1.173 -2.009 13 HD22 LEU 2 HD22 LEU 2 6.313 -1.846 -2.599 14 HD23 LEU 2 HD23 LEU 2 6.302 -0.557 -1.355 15 HA PRO 3 HA PRO 3 0.954 -6.838 -0.179 16 HB2 PRO 3 HB2 PRO 3 1.337 -9.096 -1.633 17 HB3 PRO 3 HB3 PRO 3 0.630 -7.640 -2.399 18 HG2 PRO 3 HG2 PRO 3 3.574 -8.424 -2.436 19 HG3 PRO 3 HG3 PRO 3 2.536 -8.186 -3.875 20 HD2 PRO 3 HD2 PRO 3 4.117 -6.126 -2.889 21 HD3 PRO 3 HD3 PRO 3 2.438 -5.766 -3.462 22 H TRP 4 H TRP 4 2.940 -6.057 1.450 23 HA TRP 4 HA TRP 4 3.355 -8.245 3.093 24 HB2 TRP 4 HB2 TRP 4 6.017 -8.412 2.786 25 HB3 TRP 4 HB3 TRP 4 4.928 -9.456 1.873 26 HD1 TRP 4 HD1 TRP 4 6.682 -6.012 1.205 27 HE1 TRP 4 HE1 TRP 4 7.332 -5.942 -1.210 28 HE3 TRP 4 HE3 TRP 4 4.913 -10.665 -0.325 29 HZ2 TRP 4 HZ2 TRP 4 7.035 -7.407 -3.502 30 HZ3 TRP 4 HZ3 TRP 4 5.182 -11.237 -2.739 31 HH2 TRP 4 HH2 TRP 4 6.200 -9.624 -4.313 32 H GLY 5 H GLY 5 2.556 -6.341 4.382 33 HA2 GLY 5 HA3 GLY 5 4.714 -5.030 5.743 34 HA3 GLY 5 HA2 GLY 5 4.067 -3.958 4.481 35 H CYS 6 H CYS 6 2.598 -2.460 5.493 36 HA CYS 6 HA CYS 6 0.828 -3.461 7.691 37 HB2 CYS 6 HB2 CYS 6 2.525 -0.874 7.573 38 HB3 CYS 6 HB3 CYS 6 1.491 -1.351 8.939 39 HA PRO 7 HA PRO 7 -2.027 -0.781 5.371 40 HB2 PRO 7 HB2 PRO 7 -3.749 0.166 7.320 41 HB3 PRO 7 HB3 PRO 7 -3.673 -1.565 6.868 42 HG2 PRO 7 HG2 PRO 7 -2.178 -0.260 9.199 43 HG3 PRO 7 HG3 PRO 7 -3.314 -1.639 9.290 44 HD2 PRO 7 HD2 PRO 7 -0.657 -2.114 9.127 45 HD3 PRO 7 HD3 PRO 7 -1.742 -3.086 8.074 46 H SER 8 H SER 8 -0.786 1.034 4.517 47 HA SER 8 HA SER 8 -1.291 3.491 5.933 48 HB2 SER 8 HB2 SER 8 0.937 4.292 6.434 49 HB3 SER 8 HB3 SER 8 0.774 2.686 7.177 50 HG SER 8 HG SER 8 2.211 3.269 4.776 51 H ASP 9 H ASP 9 0.780 2.126 3.206 52 HA ASP 9 HA ASP 9 0.663 4.648 1.764 53 HB2 ASP 9 HB2 ASP 9 1.662 3.355 -0.124 54 HB3 ASP 9 HB3 ASP 9 2.446 2.911 1.378 55 H ILE 10 H ILE 10 -0.311 4.262 -0.751 56 HA ILE 10 HA ILE 10 -2.896 4.333 -1.009 57 HB ILE 10 HB ILE 10 -2.709 2.729 -3.099 58 HG12 ILE 10 HG12 ILE 10 0.314 2.839 -2.613 59 HG13 ILE 10 HG13 ILE 10 -0.649 1.524 -1.917 60 HG21 ILE 10 HG21 ILE 10 -0.783 5.122 -2.935 61 HG22 ILE 10 HG22 ILE 10 -1.408 4.367 -4.422 62 HG23 ILE 10 HG23 ILE 10 -2.527 5.185 -3.306 63 HD11 ILE 10 HD11 ILE 10 -1.466 0.837 -4.156 64 HD12 ILE 10 HD12 ILE 10 -0.525 2.152 -4.922 65 HD13 ILE 10 HD13 ILE 10 0.315 0.825 -4.073 66 HA PRO 11 HA PRO 11 -4.689 0.691 0.837 67 HB2 PRO 11 HB2 PRO 11 -7.201 0.583 -0.314 68 HB3 PRO 11 HB3 PRO 11 -6.681 1.996 0.657 69 HG2 PRO 11 HG2 PRO 11 -6.459 1.727 -2.387 70 HG3 PRO 11 HG3 PRO 11 -7.375 2.991 -1.498 71 HD2 PRO 11 HD2 PRO 11 -4.825 3.504 -2.300 72 HD3 PRO 11 HD3 PRO 11 -5.294 3.962 -0.617 73 H GLY 12 H GLY 12 -3.592 0.511 -2.485 74 HA2 GLY 12 HA3 GLY 12 -4.850 -1.826 -3.365 75 HA3 GLY 12 HA2 GLY 12 -3.180 -1.369 -3.789 76 H TRP 13 H TRP 13 -1.958 -1.470 -1.137 77 HA TRP 13 HA TRP 13 -2.390 -4.286 -0.290 78 HB2 TRP 13 HB2 TRP 13 0.227 -3.274 -1.543 79 HB3 TRP 13 HB3 TRP 13 -0.081 -4.913 -0.899 80 HD1 TRP 13 HD1 TRP 13 -0.224 -3.077 -4.106 81 HE1 TRP 13 HE1 TRP 13 -1.196 -4.594 -5.872 82 HE3 TRP 13 HE3 TRP 13 -2.152 -6.808 -1.063 83 HZ2 TRP 13 HZ2 TRP 13 -2.503 -6.994 -6.076 84 HZ3 TRP 13 HZ3 TRP 13 -3.290 -8.735 -2.195 85 HH2 TRP 13 HH2 TRP 13 -3.446 -8.833 -4.662 86 H ASN 14 H ASN 14 0.715 -3.692 0.838 87 HA ASN 14 HA ASN 14 -0.199 -1.992 3.096 88 HB2 ASN 14 HB2 ASN 14 -0.096 -4.954 2.966 89 HB3 ASN 14 HB3 ASN 14 1.194 -4.395 4.026 90 HD21 ASN 14 HD21 ASN 14 0.047 -5.622 5.742 91 HD22 ASN 14 HD22 ASN 14 -1.332 -4.915 6.486 92 H THR 15 H THR 15 1.691 -0.696 3.811 93 HA THR 15 HA THR 15 4.174 -1.430 2.323 94 HB THR 15 HB THR 15 2.746 0.960 2.549 95 HG1 THR 15 HG1 THR 15 5.285 0.550 1.335 96 HG21 THR 15 HG21 THR 15 3.985 1.535 4.648 97 HG22 THR 15 HG22 THR 15 4.352 2.644 3.297 98 HG23 THR 15 HG23 THR 15 5.512 1.381 3.751 99 HA PRO 16 HA PRO 16 5.690 -2.349 6.488 100 HB2 PRO 16 HB2 PRO 16 8.341 -2.903 5.992 101 HB3 PRO 16 HB3 PRO 16 7.027 -3.915 5.316 102 HG2 PRO 16 HG2 PRO 16 8.516 -1.677 3.874 103 HG3 PRO 16 HG3 PRO 16 8.271 -3.351 3.310 104 HD2 PRO 16 HD2 PRO 16 6.565 -1.307 2.521 105 HD3 PRO 16 HD3 PRO 16 5.936 -2.977 2.838 106 H TRP 17 H TRP 17 7.324 0.250 4.510 107 HA TRP 17 HA TRP 17 9.093 1.218 6.304 108 HB2 TRP 17 HB2 TRP 17 7.297 3.139 4.708 109 HB3 TRP 17 HB3 TRP 17 8.946 3.440 5.303 110 HD1 TRP 17 HD1 TRP 17 7.187 2.407 2.239 111 HE1 TRP 17 HE1 TRP 17 8.718 1.296 0.591 112 HE3 TRP 17 HE3 TRP 17 11.322 1.622 5.290 113 HZ2 TRP 17 HZ2 TRP 17 11.215 0.187 0.475 114 HZ3 TRP 17 HZ3 TRP 17 13.293 0.479 4.257 115 HH2 TRP 17 HH2 TRP 17 13.241 -0.228 1.887 116 H ALA 18 H ALA 18 5.615 2.469 6.219 117 HA ALA 18 HA ALA 18 6.033 3.371 9.050 118 HB1 ALA 18 HB1 ALA 18 3.864 4.145 7.016 119 HB2 ALA 18 HB2 ALA 18 4.018 4.767 8.685 120 HB3 ALA 18 HB3 ALA 18 5.277 5.144 7.468 121 H CYS 19 H CYS 19 4.453 2.590 10.663 122 HA CYS 19 HA CYS 19 2.378 0.705 9.702 123 HB2 CYS 19 HB2 CYS 19 4.681 -0.067 11.616 124 HB3 CYS 19 HB3 CYS 19 3.234 -1.082 11.332 125 HXT CYS 19 HOCA CYS 19 2.443 2.258 13.374 Start of MODEL 10 1 H1 GLY 1 H GLY 1 2.527 1.073 -0.906 2 HA2 GLY 1 HA3 GLY 1 0.960 -1.136 0.244 3 HA3 GLY 1 HA2 GLY 1 0.356 -0.533 -1.300 4 H LEU 2 H LEU 2 2.900 -2.462 0.261 5 HA LEU 2 HA LEU 2 3.340 -3.620 -2.475 6 HB2 LEU 2 HB2 LEU 2 5.148 -4.557 -0.301 7 HB3 LEU 2 HB3 LEU 2 5.556 -4.170 -1.987 8 HG LEU 2 HG LEU 2 5.266 -2.179 0.346 9 HD11 LEU 2 HD11 LEU 2 7.248 -3.657 0.589 10 HD12 LEU 2 HD12 LEU 2 7.742 -1.985 0.226 11 HD13 LEU 2 HD13 LEU 2 7.800 -3.230 -1.056 12 HD21 LEU 2 HD21 LEU 2 4.750 -1.063 -1.854 13 HD22 LEU 2 HD22 LEU 2 6.304 -1.660 -2.505 14 HD23 LEU 2 HD23 LEU 2 6.278 -0.485 -1.151 15 HA PRO 3 HA PRO 3 0.978 -6.807 -0.165 16 HB2 PRO 3 HB2 PRO 3 1.359 -9.070 -1.614 17 HB3 PRO 3 HB3 PRO 3 0.654 -7.617 -2.387 18 HG2 PRO 3 HG2 PRO 3 3.599 -8.403 -2.414 19 HG3 PRO 3 HG3 PRO 3 2.563 -8.173 -3.856 20 HD2 PRO 3 HD2 PRO 3 4.140 -6.105 -2.879 21 HD3 PRO 3 HD3 PRO 3 2.460 -5.754 -3.455 22 H TRP 4 H TRP 4 2.971 -6.028 1.460 23 HA TRP 4 HA TRP 4 3.362 -8.216 3.110 24 HB2 TRP 4 HB2 TRP 4 6.024 -8.408 2.807 25 HB3 TRP 4 HB3 TRP 4 4.927 -9.442 1.894 26 HD1 TRP 4 HD1 TRP 4 6.680 -6.006 1.225 27 HE1 TRP 4 HE1 TRP 4 7.333 -5.933 -1.194 28 HE3 TRP 4 HE3 TRP 4 4.924 -10.658 -0.302 29 HZ2 TRP 4 HZ2 TRP 4 7.059 -7.408 -3.478 30 HZ3 TRP 4 HZ3 TRP 4 5.201 -11.234 -2.714 31 HH2 TRP 4 HH2 TRP 4 6.228 -9.626 -4.287 32 H GLY 5 H GLY 5 2.564 -6.285 4.369 33 HA2 GLY 5 HA3 GLY 5 4.731 -5.012 5.761 34 HA3 GLY 5 HA2 GLY 5 4.107 -3.930 4.497 35 H CYS 6 H CYS 6 2.590 -2.436 5.462 36 HA CYS 6 HA CYS 6 0.826 -3.430 7.667 37 HB2 CYS 6 HB2 CYS 6 2.520 -0.839 7.542 38 HB3 CYS 6 HB3 CYS 6 1.479 -1.303 8.907 39 HA PRO 7 HA PRO 7 -2.038 -0.775 5.338 40 HB2 PRO 7 HB2 PRO 7 -3.740 0.212 7.294 41 HB3 PRO 7 HB3 PRO 7 -3.698 -1.522 6.845 42 HG2 PRO 7 HG2 PRO 7 -2.178 -0.234 9.167 43 HG3 PRO 7 HG3 PRO 7 -3.323 -1.606 9.258 44 HD2 PRO 7 HD2 PRO 7 -0.667 -2.098 9.092 45 HD3 PRO 7 HD3 PRO 7 -1.761 -3.064 8.042 46 H SER 8 H SER 8 -1.060 1.147 4.420 47 HA SER 8 HA SER 8 -1.238 3.576 5.950 48 HB2 SER 8 HB2 SER 8 1.285 4.087 5.907 49 HB3 SER 8 HB3 SER 8 0.782 2.927 7.156 50 HG SER 8 HG SER 8 1.509 1.217 5.694 51 H ASP 9 H ASP 9 0.901 2.233 3.251 52 HA ASP 9 HA ASP 9 0.655 4.674 1.728 53 HB2 ASP 9 HB2 ASP 9 1.645 3.377 -0.153 54 HB3 ASP 9 HB3 ASP 9 2.450 2.946 1.345 55 H ILE 10 H ILE 10 -0.338 4.289 -0.756 56 HA ILE 10 HA ILE 10 -2.916 4.324 -1.011 57 HB ILE 10 HB ILE 10 -2.720 2.719 -3.099 58 HG12 ILE 10 HG12 ILE 10 0.302 2.860 -2.620 59 HG13 ILE 10 HG13 ILE 10 -0.643 1.535 -1.917 60 HG21 ILE 10 HG21 ILE 10 -2.562 5.172 -3.306 61 HG22 ILE 10 HG22 ILE 10 -0.815 5.132 -2.944 62 HG23 ILE 10 HG23 ILE 10 -1.439 4.365 -4.426 63 HD11 ILE 10 HD11 ILE 10 -1.465 0.834 -4.151 64 HD12 ILE 10 HD12 ILE 10 -0.540 2.155 -4.926 65 HD13 ILE 10 HD13 ILE 10 0.318 0.841 -4.072 66 HA PRO 11 HA PRO 11 -4.696 0.689 0.853 67 HB2 PRO 11 HB2 PRO 11 -7.199 0.553 -0.319 68 HB3 PRO 11 HB3 PRO 11 -6.698 1.973 0.656 69 HG2 PRO 11 HG2 PRO 11 -6.459 1.701 -2.386 70 HG3 PRO 11 HG3 PRO 11 -7.385 2.961 -1.501 71 HD2 PRO 11 HD2 PRO 11 -4.842 3.492 -2.295 72 HD3 PRO 11 HD3 PRO 11 -5.313 3.945 -0.610 73 H GLY 12 H GLY 12 -3.650 0.516 -2.507 74 HA2 GLY 12 HA3 GLY 12 -4.854 -1.852 -3.352 75 HA3 GLY 12 HA2 GLY 12 -3.189 -1.376 -3.779 76 H TRP 13 H TRP 13 -1.966 -1.451 -1.129 77 HA TRP 13 HA TRP 13 -2.375 -4.264 -0.263 78 HB2 TRP 13 HB2 TRP 13 0.234 -3.250 -1.532 79 HB3 TRP 13 HB3 TRP 13 -0.066 -4.886 -0.877 80 HD1 TRP 13 HD1 TRP 13 -0.224 -3.060 -4.090 81 HE1 TRP 13 HE1 TRP 13 -1.196 -4.584 -5.850 82 HE3 TRP 13 HE3 TRP 13 -2.130 -6.792 -1.034 83 HZ2 TRP 13 HZ2 TRP 13 -2.496 -6.988 -6.044 84 HZ3 TRP 13 HZ3 TRP 13 -3.265 -8.725 -2.158 85 HH2 TRP 13 HH2 TRP 13 -3.429 -8.827 -4.624 86 H ASN 14 H ASN 14 0.728 -3.657 0.858 87 HA ASN 14 HA ASN 14 -0.179 -1.946 3.114 88 HB2 ASN 14 HB2 ASN 14 -0.050 -4.920 2.973 89 HB3 ASN 14 HB3 ASN 14 1.183 -4.333 4.080 90 HD21 ASN 14 HD21 ASN 14 0.010 -5.576 5.756 91 HD22 ASN 14 HD22 ASN 14 -1.406 -4.891 6.450 92 H THR 15 H THR 15 1.726 -0.596 3.713 93 HA THR 15 HA THR 15 4.202 -1.480 2.327 94 HB THR 15 HB THR 15 2.916 0.888 2.243 95 HG1 THR 15 HG1 THR 15 4.834 1.478 1.000 96 HG21 THR 15 HG21 THR 15 4.297 2.654 3.219 97 HG22 THR 15 HG22 THR 15 5.475 1.467 3.813 98 HG23 THR 15 HG23 THR 15 3.864 1.553 4.550 99 HA PRO 16 HA PRO 16 5.699 -2.355 6.483 100 HB2 PRO 16 HB2 PRO 16 8.356 -2.899 5.998 101 HB3 PRO 16 HB3 PRO 16 7.055 -3.909 5.291 102 HG2 PRO 16 HG2 PRO 16 8.540 -1.628 3.910 103 HG3 PRO 16 HG3 PRO 16 8.334 -3.300 3.319 104 HD2 PRO 16 HD2 PRO 16 6.598 -1.284 2.521 105 HD3 PRO 16 HD3 PRO 16 5.998 -2.967 2.834 106 H TRP 17 H TRP 17 7.276 0.278 4.524 107 HA TRP 17 HA TRP 17 9.085 1.205 6.341 108 HB2 TRP 17 HB2 TRP 17 7.346 3.163 4.737 109 HB3 TRP 17 HB3 TRP 17 9.013 3.404 5.308 110 HD1 TRP 17 HD1 TRP 17 7.196 2.460 2.260 111 HE1 TRP 17 HE1 TRP 17 8.653 1.267 0.602 112 HE3 TRP 17 HE3 TRP 17 11.299 1.441 5.284 113 HZ2 TRP 17 HZ2 TRP 17 11.078 0.012 0.472 114 HZ3 TRP 17 HZ3 TRP 17 13.186 0.173 4.244 115 HH2 TRP 17 HH2 TRP 17 13.080 -0.531 1.876 116 H ALA 18 H ALA 18 5.606 2.438 6.191 117 HA ALA 18 HA ALA 18 5.993 3.414 9.004 118 HB1 ALA 18 HB1 ALA 18 3.842 4.124 6.925 119 HB2 ALA 18 HB2 ALA 18 3.974 4.795 8.578 120 HB3 ALA 18 HB3 ALA 18 5.245 5.143 7.365 121 H CYS 19 H CYS 19 4.451 2.618 10.633 122 HA CYS 19 HA CYS 19 2.342 0.758 9.691 123 HB2 CYS 19 HB2 CYS 19 4.619 -0.028 11.625 124 HB3 CYS 19 HB3 CYS 19 3.175 -1.038 11.308 125 HXT CYS 19 HOCA CYS 19 1.181 2.925 12.257 Start of MODEL 11 1 H1 GLY 1 H GLY 1 2.552 1.049 -0.862 2 HA2 GLY 1 HA3 GLY 1 0.946 -1.159 0.238 3 HA3 GLY 1 HA2 GLY 1 0.367 -0.532 -1.305 4 H LEU 2 H LEU 2 2.895 -2.480 0.270 5 HA LEU 2 HA LEU 2 3.378 -3.627 -2.463 6 HB2 LEU 2 HB2 LEU 2 5.101 -4.503 -0.158 7 HB3 LEU 2 HB3 LEU 2 5.548 -4.282 -1.867 8 HG LEU 2 HG LEU 2 5.260 -2.087 0.285 9 HD11 LEU 2 HD11 LEU 2 7.732 -1.941 0.190 10 HD12 LEU 2 HD12 LEU 2 7.792 -3.261 -1.014 11 HD13 LEU 2 HD13 LEU 2 7.227 -3.587 0.649 12 HD21 LEU 2 HD21 LEU 2 4.767 -1.156 -2.003 13 HD22 LEU 2 HD22 LEU 2 6.317 -1.820 -2.595 14 HD23 LEU 2 HD23 LEU 2 6.299 -0.539 -1.342 15 HA PRO 3 HA PRO 3 0.964 -6.833 -0.181 16 HB2 PRO 3 HB2 PRO 3 1.353 -9.090 -1.630 17 HB3 PRO 3 HB3 PRO 3 0.642 -7.636 -2.398 18 HG2 PRO 3 HG2 PRO 3 3.586 -8.416 -2.435 19 HG3 PRO 3 HG3 PRO 3 2.547 -8.180 -3.874 20 HD2 PRO 3 HD2 PRO 3 4.125 -6.116 -2.892 21 HD3 PRO 3 HD3 PRO 3 2.445 -5.760 -3.463 22 H TRP 4 H TRP 4 2.946 -6.047 1.451 23 HA TRP 4 HA TRP 4 3.363 -8.233 3.096 24 HB2 TRP 4 HB2 TRP 4 6.025 -8.397 2.791 25 HB3 TRP 4 HB3 TRP 4 4.939 -9.442 1.878 26 HD1 TRP 4 HD1 TRP 4 6.688 -5.997 1.209 27 HE1 TRP 4 HE1 TRP 4 7.339 -5.926 -1.205 28 HE3 TRP 4 HE3 TRP 4 4.928 -10.652 -0.321 29 HZ2 TRP 4 HZ2 TRP 4 7.046 -7.393 -3.496 30 HZ3 TRP 4 HZ3 TRP 4 5.200 -11.225 -2.734 31 HH2 TRP 4 HH2 TRP 4 6.216 -9.610 -4.307 32 H GLY 5 H GLY 5 2.561 -6.330 4.386 33 HA2 GLY 5 HA3 GLY 5 4.718 -5.019 5.745 34 HA3 GLY 5 HA2 GLY 5 4.070 -3.944 4.486 35 H CYS 6 H CYS 6 2.596 -2.449 5.490 36 HA CYS 6 HA CYS 6 0.836 -3.445 7.697 37 HB2 CYS 6 HB2 CYS 6 2.523 -0.853 7.561 38 HB3 CYS 6 HB3 CYS 6 1.484 -1.319 8.925 39 HA PRO 7 HA PRO 7 -2.036 -0.791 5.366 40 HB2 PRO 7 HB2 PRO 7 -3.766 0.146 7.312 41 HB3 PRO 7 HB3 PRO 7 -3.678 -1.585 6.864 42 HG2 PRO 7 HG2 PRO 7 -2.195 -0.265 9.193 43 HG3 PRO 7 HG3 PRO 7 -3.320 -1.653 9.284 44 HD2 PRO 7 HD2 PRO 7 -0.659 -2.105 9.125 45 HD3 PRO 7 HD3 PRO 7 -1.736 -3.090 8.076 46 H SER 8 H SER 8 -0.802 1.028 4.511 47 HA SER 8 HA SER 8 -1.309 3.487 5.930 48 HB2 SER 8 HB2 SER 8 0.926 4.284 6.422 49 HB3 SER 8 HB3 SER 8 0.757 2.682 7.175 50 HG SER 8 HG SER 8 2.195 3.241 4.772 51 H ASP 9 H ASP 9 0.753 2.120 3.197 52 HA ASP 9 HA ASP 9 0.641 4.649 1.759 53 HB2 ASP 9 HB2 ASP 9 1.647 3.363 -0.128 54 HB3 ASP 9 HB3 ASP 9 2.431 2.922 1.376 55 H ILE 10 H ILE 10 -0.327 4.265 -0.756 56 HA ILE 10 HA ILE 10 -2.911 4.326 -1.022 57 HB ILE 10 HB ILE 10 -2.714 2.723 -3.111 58 HG12 ILE 10 HG12 ILE 10 0.309 2.841 -2.616 59 HG13 ILE 10 HG13 ILE 10 -0.652 1.523 -1.922 60 HG21 ILE 10 HG21 ILE 10 -0.795 5.121 -2.942 61 HG22 ILE 10 HG22 ILE 10 -1.414 4.363 -4.430 62 HG23 ILE 10 HG23 ILE 10 -2.539 5.177 -3.318 63 HD11 ILE 10 HD11 ILE 10 -1.461 0.834 -4.164 64 HD12 ILE 10 HD12 ILE 10 -0.520 2.152 -4.927 65 HD13 ILE 10 HD13 ILE 10 0.321 0.829 -4.073 66 HA PRO 11 HA PRO 11 -4.701 0.680 0.822 67 HB2 PRO 11 HB2 PRO 11 -7.207 0.564 -0.338 68 HB3 PRO 11 HB3 PRO 11 -6.694 1.980 0.635 69 HG2 PRO 11 HG2 PRO 11 -6.464 1.709 -2.408 70 HG3 PRO 11 HG3 PRO 11 -7.385 2.971 -1.522 71 HD2 PRO 11 HD2 PRO 11 -4.835 3.492 -2.319 72 HD3 PRO 11 HD3 PRO 11 -5.310 3.949 -0.637 73 H GLY 12 H GLY 12 -3.594 0.504 -2.499 74 HA2 GLY 12 HA3 GLY 12 -4.842 -1.841 -3.379 75 HA3 GLY 12 HA2 GLY 12 -3.172 -1.377 -3.800 76 H TRP 13 H TRP 13 -1.956 -1.471 -1.148 77 HA TRP 13 HA TRP 13 -2.381 -4.289 -0.297 78 HB2 TRP 13 HB2 TRP 13 0.234 -3.271 -1.550 79 HB3 TRP 13 HB3 TRP 13 -0.071 -4.910 -0.905 80 HD1 TRP 13 HD1 TRP 13 -0.216 -3.076 -4.113 81 HE1 TRP 13 HE1 TRP 13 -1.183 -4.594 -5.879 82 HE3 TRP 13 HE3 TRP 13 -2.138 -6.810 -1.071 83 HZ2 TRP 13 HZ2 TRP 13 -2.485 -6.998 -6.083 84 HZ3 TRP 13 HZ3 TRP 13 -3.271 -8.739 -2.202 85 HH2 TRP 13 HH2 TRP 13 -3.426 -8.838 -4.669 86 H ASN 14 H ASN 14 0.720 -3.690 0.834 87 HA ASN 14 HA ASN 14 -0.198 -1.988 3.089 88 HB2 ASN 14 HB2 ASN 14 -0.072 -4.951 2.963 89 HB3 ASN 14 HB3 ASN 14 1.205 -4.376 4.029 90 HD21 ASN 14 HD21 ASN 14 0.060 -5.612 5.740 91 HD22 ASN 14 HD22 ASN 14 -1.328 -4.913 6.476 92 H THR 15 H THR 15 1.684 -0.683 3.805 93 HA THR 15 HA THR 15 4.170 -1.401 2.314 94 HB THR 15 HB THR 15 2.738 0.991 2.572 95 HG1 THR 15 HG1 THR 15 5.262 0.582 1.324 96 HG21 THR 15 HG21 THR 15 4.006 1.549 4.660 97 HG22 THR 15 HG22 THR 15 4.358 2.665 3.310 98 HG23 THR 15 HG23 THR 15 5.521 1.396 3.740 99 HA PRO 16 HA PRO 16 5.676 -2.358 6.477 100 HB2 PRO 16 HB2 PRO 16 8.329 -2.905 5.980 101 HB3 PRO 16 HB3 PRO 16 7.017 -3.915 5.297 102 HG2 PRO 16 HG2 PRO 16 8.507 -1.669 3.871 103 HG3 PRO 16 HG3 PRO 16 8.261 -3.340 3.297 104 HD2 PRO 16 HD2 PRO 16 6.558 -1.290 2.515 105 HD3 PRO 16 HD3 PRO 16 5.927 -2.960 2.824 106 H TRP 17 H TRP 17 7.312 0.251 4.518 107 HA TRP 17 HA TRP 17 9.082 1.200 6.325 108 HB2 TRP 17 HB2 TRP 17 7.322 3.152 4.732 109 HB3 TRP 17 HB3 TRP 17 8.980 3.413 5.319 110 HD1 TRP 17 HD1 TRP 17 7.194 2.468 2.254 111 HE1 TRP 17 HE1 TRP 17 8.677 1.310 0.595 112 HE3 TRP 17 HE3 TRP 17 11.299 1.495 5.291 113 HZ2 TRP 17 HZ2 TRP 17 11.123 0.097 0.468 114 HZ3 TRP 17 HZ3 TRP 17 13.216 0.274 4.248 115 HH2 TRP 17 HH2 TRP 17 13.131 -0.416 1.875 116 H ALA 18 H ALA 18 5.620 2.494 6.219 117 HA ALA 18 HA ALA 18 6.034 3.387 9.053 118 HB1 ALA 18 HB1 ALA 18 5.293 5.162 7.463 119 HB2 ALA 18 HB2 ALA 18 3.872 4.173 7.013 120 HB3 ALA 18 HB3 ALA 18 4.031 4.799 8.681 121 H CYS 19 H CYS 19 4.461 2.609 10.666 122 HA CYS 19 HA CYS 19 2.355 0.757 9.702 123 HB2 CYS 19 HB2 CYS 19 4.618 -0.041 11.646 124 HB3 CYS 19 HB3 CYS 19 3.172 -1.046 11.323 125 HXT CYS 19 HOCA CYS 19 1.141 2.888 12.257 Start of MODEL 12 1 H1 GLY 1 H GLY 1 2.531 1.067 -0.850 2 HA2 GLY 1 HA3 GLY 1 0.971 -1.145 0.298 3 HA3 GLY 1 HA2 GLY 1 0.343 -0.535 -1.235 4 H LEU 2 H LEU 2 2.919 -2.463 0.298 5 HA LEU 2 HA LEU 2 3.398 -3.586 -2.445 6 HB2 LEU 2 HB2 LEU 2 5.094 -4.453 -0.104 7 HB3 LEU 2 HB3 LEU 2 5.551 -4.288 -1.819 8 HG LEU 2 HG LEU 2 5.290 -2.043 0.279 9 HD11 LEU 2 HD11 LEU 2 7.757 -1.912 0.151 10 HD12 LEU 2 HD12 LEU 2 7.798 -3.243 -1.042 11 HD13 LEU 2 HD13 LEU 2 7.258 -3.553 0.632 12 HD21 LEU 2 HD21 LEU 2 6.277 -1.842 -2.636 13 HD22 LEU 2 HD22 LEU 2 6.327 -0.540 -1.405 14 HD23 LEU 2 HD23 LEU 2 4.761 -1.139 -2.001 15 HA PRO 3 HA PRO 3 0.972 -6.819 -0.204 16 HB2 PRO 3 HB2 PRO 3 1.377 -9.066 -1.666 17 HB3 PRO 3 HB3 PRO 3 0.673 -7.608 -2.432 18 HG2 PRO 3 HG2 PRO 3 3.618 -8.384 -2.444 19 HG3 PRO 3 HG3 PRO 3 2.594 -8.141 -3.892 20 HD2 PRO 3 HD2 PRO 3 4.160 -6.083 -2.881 21 HD3 PRO 3 HD3 PRO 3 2.485 -5.723 -3.469 22 H TRP 4 H TRP 4 2.946 -6.035 1.444 23 HA TRP 4 HA TRP 4 3.359 -8.224 3.083 24 HB2 TRP 4 HB2 TRP 4 6.022 -8.389 2.785 25 HB3 TRP 4 HB3 TRP 4 4.936 -9.434 1.869 26 HD1 TRP 4 HD1 TRP 4 6.683 -5.983 1.200 27 HE1 TRP 4 HE1 TRP 4 7.343 -5.919 -1.212 28 HE3 TRP 4 HE3 TRP 4 4.935 -10.647 -0.322 29 HZ2 TRP 4 HZ2 TRP 4 7.063 -7.393 -3.500 30 HZ3 TRP 4 HZ3 TRP 4 5.217 -11.226 -2.734 31 HH2 TRP 4 HH2 TRP 4 6.239 -9.615 -4.307 32 H GLY 5 H GLY 5 2.564 -6.331 4.387 33 HA2 GLY 5 HA3 GLY 5 4.716 -5.034 5.757 34 HA3 GLY 5 HA2 GLY 5 4.088 -3.945 4.499 35 H CYS 6 H CYS 6 2.608 -2.446 5.492 36 HA CYS 6 HA CYS 6 0.828 -3.446 7.683 37 HB2 CYS 6 HB2 CYS 6 2.518 -0.857 7.558 38 HB3 CYS 6 HB3 CYS 6 1.469 -1.319 8.917 39 HA PRO 7 HA PRO 7 -2.032 -0.796 5.341 40 HB2 PRO 7 HB2 PRO 7 -3.744 0.189 7.293 41 HB3 PRO 7 HB3 PRO 7 -3.699 -1.543 6.836 42 HG2 PRO 7 HG2 PRO 7 -2.191 -0.266 9.174 43 HG3 PRO 7 HG3 PRO 7 -3.334 -1.640 9.250 44 HD2 PRO 7 HD2 PRO 7 -0.677 -2.123 9.097 45 HD3 PRO 7 HD3 PRO 7 -1.765 -3.090 8.042 46 H SER 8 H SER 8 -1.096 1.151 4.435 47 HA SER 8 HA SER 8 -1.207 3.561 6.006 48 HB2 SER 8 HB2 SER 8 1.312 4.047 5.923 49 HB3 SER 8 HB3 SER 8 0.844 2.837 7.140 50 HG SER 8 HG SER 8 1.535 1.190 5.596 51 H ASP 9 H ASP 9 0.846 2.217 3.270 52 HA ASP 9 HA ASP 9 0.637 4.678 1.763 53 HB2 ASP 9 HB2 ASP 9 1.636 3.377 -0.121 54 HB3 ASP 9 HB3 ASP 9 2.436 2.952 1.378 55 H ILE 10 H ILE 10 -0.342 4.294 -0.728 56 HA ILE 10 HA ILE 10 -2.922 4.326 -0.991 57 HB ILE 10 HB ILE 10 -2.711 2.724 -3.083 58 HG12 ILE 10 HG12 ILE 10 0.309 2.882 -2.600 59 HG13 ILE 10 HG13 ILE 10 -0.632 1.552 -1.898 60 HG21 ILE 10 HG21 ILE 10 -0.820 5.148 -2.913 61 HG22 ILE 10 HG22 ILE 10 -1.432 4.387 -4.403 62 HG23 ILE 10 HG23 ILE 10 -2.566 5.183 -3.285 63 HD11 ILE 10 HD11 ILE 10 -1.448 0.849 -4.137 64 HD12 ILE 10 HD12 ILE 10 -0.531 2.179 -4.909 65 HD13 ILE 10 HD13 ILE 10 0.335 0.868 -4.059 66 HA PRO 11 HA PRO 11 -4.688 0.682 0.862 67 HB2 PRO 11 HB2 PRO 11 -7.188 0.532 -0.316 68 HB3 PRO 11 HB3 PRO 11 -6.699 1.953 0.664 69 HG2 PRO 11 HG2 PRO 11 -6.448 1.691 -2.378 70 HG3 PRO 11 HG3 PRO 11 -7.385 2.943 -1.492 71 HD2 PRO 11 HD2 PRO 11 -4.839 3.489 -2.278 72 HD3 PRO 11 HD3 PRO 11 -5.320 3.935 -0.594 73 H GLY 12 H GLY 12 -3.666 0.527 -2.513 74 HA2 GLY 12 HA3 GLY 12 -4.847 -1.833 -3.368 75 HA3 GLY 12 HA2 GLY 12 -3.179 -1.360 -3.785 76 H TRP 13 H TRP 13 -1.970 -1.458 -1.124 77 HA TRP 13 HA TRP 13 -2.379 -4.280 -0.289 78 HB2 TRP 13 HB2 TRP 13 0.230 -3.252 -1.549 79 HB3 TRP 13 HB3 TRP 13 -0.069 -4.895 -0.909 80 HD1 TRP 13 HD1 TRP 13 -0.242 -3.047 -4.111 81 HE1 TRP 13 HE1 TRP 13 -1.214 -4.565 -5.876 82 HE3 TRP 13 HE3 TRP 13 -2.120 -6.804 -1.068 83 HZ2 TRP 13 HZ2 TRP 13 -2.505 -6.975 -6.079 84 HZ3 TRP 13 HZ3 TRP 13 -3.252 -8.735 -2.198 85 HH2 TRP 13 HH2 TRP 13 -3.425 -8.825 -4.664 86 H ASN 14 H ASN 14 0.722 -3.691 0.838 87 HA ASN 14 HA ASN 14 -0.191 -1.999 3.101 88 HB2 ASN 14 HB2 ASN 14 -0.067 -4.964 2.963 89 HB3 ASN 14 HB3 ASN 14 1.198 -4.387 4.043 90 HD21 ASN 14 HD21 ASN 14 0.043 -5.627 5.742 91 HD22 ASN 14 HD22 ASN 14 -1.352 -4.931 6.466 92 H THR 15 H THR 15 1.680 -0.676 3.774 93 HA THR 15 HA THR 15 4.175 -1.416 2.316 94 HB THR 15 HB THR 15 2.734 0.978 2.523 95 HG1 THR 15 HG1 THR 15 5.243 0.543 1.261 96 HG21 THR 15 HG21 THR 15 4.020 1.619 4.573 97 HG22 THR 15 HG22 THR 15 4.359 2.677 3.181 98 HG23 THR 15 HG23 THR 15 5.527 1.426 3.650 99 HA PRO 16 HA PRO 16 5.652 -2.325 6.483 100 HB2 PRO 16 HB2 PRO 16 8.303 -2.895 6.008 101 HB3 PRO 16 HB3 PRO 16 6.993 -3.895 5.310 102 HG2 PRO 16 HG2 PRO 16 8.496 -1.641 3.906 103 HG3 PRO 16 HG3 PRO 16 8.271 -3.313 3.326 104 HD2 PRO 16 HD2 PRO 16 6.562 -1.282 2.521 105 HD3 PRO 16 HD3 PRO 16 5.935 -2.953 2.839 106 H TRP 17 H TRP 17 7.275 0.286 4.528 107 HA TRP 17 HA TRP 17 9.073 1.201 6.352 108 HB2 TRP 17 HB2 TRP 17 7.355 3.168 4.732 109 HB3 TRP 17 HB3 TRP 17 9.014 3.409 5.331 110 HD1 TRP 17 HD1 TRP 17 7.249 2.507 2.249 111 HE1 TRP 17 HE1 TRP 17 8.717 1.304 0.608 112 HE3 TRP 17 HE3 TRP 17 11.289 1.414 5.335 113 HZ2 TRP 17 HZ2 TRP 17 11.123 0.014 0.511 114 HZ3 TRP 17 HZ3 TRP 17 13.176 0.130 4.316 115 HH2 TRP 17 HH2 TRP 17 13.097 -0.561 1.942 116 H ALA 18 H ALA 18 5.614 2.477 6.189 117 HA ALA 18 HA ALA 18 5.985 3.436 9.006 118 HB1 ALA 18 HB1 ALA 18 3.941 4.779 8.592 119 HB2 ALA 18 HB2 ALA 18 5.201 5.150 7.374 120 HB3 ALA 18 HB3 ALA 18 3.814 4.108 6.938 121 H CYS 19 H CYS 19 4.452 2.623 10.641 122 HA CYS 19 HA CYS 19 2.357 0.740 9.723 123 HB2 CYS 19 HB2 CYS 19 4.676 -0.037 11.615 124 HB3 CYS 19 HB3 CYS 19 3.225 -1.048 11.339 125 HXT CYS 19 HOCA CYS 19 1.078 1.198 13.001 Start of MODEL 13 1 H1 GLY 1 H GLY 1 2.563 1.040 -0.853 2 HA2 GLY 1 HA3 GLY 1 0.953 -1.163 0.251 3 HA3 GLY 1 HA2 GLY 1 0.367 -0.534 -1.290 4 H LEU 2 H LEU 2 2.899 -2.488 0.277 5 HA LEU 2 HA LEU 2 3.386 -3.629 -2.456 6 HB2 LEU 2 HB2 LEU 2 5.087 -4.502 -0.128 7 HB3 LEU 2 HB3 LEU 2 5.544 -4.314 -1.839 8 HG LEU 2 HG LEU 2 5.267 -2.081 0.275 9 HD11 LEU 2 HD11 LEU 2 7.227 -3.592 0.654 10 HD12 LEU 2 HD12 LEU 2 7.738 -1.953 0.178 11 HD13 LEU 2 HD13 LEU 2 7.792 -3.285 -1.012 12 HD21 LEU 2 HD21 LEU 2 6.316 -0.564 -1.380 13 HD22 LEU 2 HD22 LEU 2 4.775 -1.180 -2.020 14 HD23 LEU 2 HD23 LEU 2 6.315 -1.865 -2.612 15 HA PRO 3 HA PRO 3 0.952 -6.832 -0.188 16 HB2 PRO 3 HB2 PRO 3 1.336 -9.089 -1.643 17 HB3 PRO 3 HB3 PRO 3 0.633 -7.632 -2.411 18 HG2 PRO 3 HG2 PRO 3 3.576 -8.420 -2.440 19 HG3 PRO 3 HG3 PRO 3 2.542 -8.179 -3.882 20 HD2 PRO 3 HD2 PRO 3 4.125 -6.122 -2.888 21 HD3 PRO 3 HD3 PRO 3 2.448 -5.759 -3.466 22 H TRP 4 H TRP 4 2.934 -6.055 1.448 23 HA TRP 4 HA TRP 4 3.345 -8.245 3.089 24 HB2 TRP 4 HB2 TRP 4 6.008 -8.414 2.786 25 HB3 TRP 4 HB3 TRP 4 4.919 -9.456 1.870 26 HD1 TRP 4 HD1 TRP 4 6.678 -6.013 1.206 27 HE1 TRP 4 HE1 TRP 4 7.334 -5.944 -1.207 28 HE3 TRP 4 HE3 TRP 4 4.907 -10.664 -0.326 29 HZ2 TRP 4 HZ2 TRP 4 7.039 -7.409 -3.500 30 HZ3 TRP 4 HZ3 TRP 4 5.181 -11.238 -2.740 31 HH2 TRP 4 HH2 TRP 4 6.204 -9.625 -4.312 32 H GLY 5 H GLY 5 2.552 -6.348 4.391 33 HA2 GLY 5 HA3 GLY 5 4.711 -5.044 5.753 34 HA3 GLY 5 HA2 GLY 5 4.071 -3.967 4.492 35 H CYS 6 H CYS 6 2.604 -2.464 5.500 36 HA CYS 6 HA CYS 6 0.833 -3.459 7.700 37 HB2 CYS 6 HB2 CYS 6 2.530 -0.871 7.565 38 HB3 CYS 6 HB3 CYS 6 1.478 -1.323 8.925 39 HA PRO 7 HA PRO 7 -2.026 -0.794 5.364 40 HB2 PRO 7 HB2 PRO 7 -3.757 0.147 7.309 41 HB3 PRO 7 HB3 PRO 7 -3.674 -1.584 6.857 42 HG2 PRO 7 HG2 PRO 7 -2.190 -0.274 9.193 43 HG3 PRO 7 HG3 PRO 7 -3.321 -1.657 9.280 44 HD2 PRO 7 HD2 PRO 7 -0.661 -2.120 9.125 45 HD3 PRO 7 HD3 PRO 7 -1.740 -3.099 8.070 46 H SER 8 H SER 8 -0.787 1.026 4.516 47 HA SER 8 HA SER 8 -1.286 3.480 5.941 48 HB2 SER 8 HB2 SER 8 0.950 4.269 6.438 49 HB3 SER 8 HB3 SER 8 0.779 2.664 7.182 50 HG SER 8 HG SER 8 2.217 3.233 4.782 51 H ASP 9 H ASP 9 0.774 2.117 3.204 52 HA ASP 9 HA ASP 9 0.665 4.648 1.772 53 HB2 ASP 9 HB2 ASP 9 1.668 3.357 -0.116 54 HB3 ASP 9 HB3 ASP 9 2.449 2.912 1.387 55 H ILE 10 H ILE 10 -0.306 4.252 -0.751 56 HA ILE 10 HA ILE 10 -2.895 4.335 -0.999 57 HB ILE 10 HB ILE 10 -2.721 2.738 -3.092 58 HG12 ILE 10 HG12 ILE 10 0.303 2.819 -2.605 59 HG13 ILE 10 HG13 ILE 10 -0.677 1.505 -1.929 60 HG21 ILE 10 HG21 ILE 10 -0.771 5.114 -2.933 61 HG22 ILE 10 HG22 ILE 10 -1.416 4.372 -4.417 62 HG23 ILE 10 HG23 ILE 10 -2.518 5.195 -3.288 63 HD11 ILE 10 HD11 ILE 10 0.285 0.819 -4.088 64 HD12 ILE 10 HD12 ILE 10 -1.496 0.856 -4.182 65 HD13 ILE 10 HD13 ILE 10 -0.531 2.166 -4.928 66 HA PRO 11 HA PRO 11 -4.691 0.700 0.855 67 HB2 PRO 11 HB2 PRO 11 -7.201 0.586 -0.300 68 HB3 PRO 11 HB3 PRO 11 -6.684 2.000 0.674 69 HG2 PRO 11 HG2 PRO 11 -6.461 1.734 -2.370 70 HG3 PRO 11 HG3 PRO 11 -7.377 2.997 -1.479 71 HD2 PRO 11 HD2 PRO 11 -4.830 3.513 -2.282 72 HD3 PRO 11 HD3 PRO 11 -5.295 3.967 -0.597 73 H GLY 12 H GLY 12 -3.616 0.523 -2.482 74 HA2 GLY 12 HA3 GLY 12 -4.862 -1.820 -3.350 75 HA3 GLY 12 HA2 GLY 12 -3.194 -1.360 -3.780 76 H TRP 13 H TRP 13 -1.962 -1.462 -1.133 77 HA TRP 13 HA TRP 13 -2.388 -4.281 -0.290 78 HB2 TRP 13 HB2 TRP 13 0.225 -3.262 -1.547 79 HB3 TRP 13 HB3 TRP 13 -0.080 -4.904 -0.909 80 HD1 TRP 13 HD1 TRP 13 -0.236 -3.057 -4.109 81 HE1 TRP 13 HE1 TRP 13 -1.213 -4.569 -5.877 82 HE3 TRP 13 HE3 TRP 13 -2.149 -6.800 -1.070 83 HZ2 TRP 13 HZ2 TRP 13 -2.519 -6.971 -6.083 84 HZ3 TRP 13 HZ3 TRP 13 -3.291 -8.724 -2.204 85 HH2 TRP 13 HH2 TRP 13 -3.456 -8.814 -4.671 86 H ASN 14 H ASN 14 0.715 -3.700 0.837 87 HA ASN 14 HA ASN 14 -0.196 -1.999 3.101 88 HB2 ASN 14 HB2 ASN 14 -0.083 -4.963 2.965 89 HB3 ASN 14 HB3 ASN 14 1.198 -4.397 4.032 90 HD21 ASN 14 HD21 ASN 14 0.050 -5.631 5.742 91 HD22 ASN 14 HD22 ASN 14 -1.334 -4.928 6.481 92 H THR 15 H THR 15 1.691 -0.701 3.807 93 HA THR 15 HA THR 15 4.174 -1.431 2.319 94 HB THR 15 HB THR 15 2.748 0.965 2.565 95 HG1 THR 15 HG1 THR 15 5.270 0.544 1.317 96 HG21 THR 15 HG21 THR 15 5.531 1.364 3.734 97 HG22 THR 15 HG22 THR 15 4.014 1.532 4.647 98 HG23 THR 15 HG23 THR 15 4.376 2.636 3.292 99 HA PRO 16 HA PRO 16 5.682 -2.358 6.487 100 HB2 PRO 16 HB2 PRO 16 8.334 -2.916 5.992 101 HB3 PRO 16 HB3 PRO 16 7.019 -3.927 5.317 102 HG2 PRO 16 HG2 PRO 16 8.516 -1.699 3.873 103 HG3 PRO 16 HG3 PRO 16 8.261 -3.372 3.311 104 HD2 PRO 16 HD2 PRO 16 6.565 -1.318 2.520 105 HD3 PRO 16 HD3 PRO 16 5.930 -2.985 2.835 106 H TRP 17 H TRP 17 7.336 0.231 4.509 107 HA TRP 17 HA TRP 17 9.105 1.195 6.303 108 HB2 TRP 17 HB2 TRP 17 7.318 3.121 4.704 109 HB3 TRP 17 HB3 TRP 17 8.967 3.417 5.301 110 HD1 TRP 17 HD1 TRP 17 7.210 2.390 2.233 111 HE1 TRP 17 HE1 TRP 17 8.740 1.275 0.589 112 HE3 TRP 17 HE3 TRP 17 11.336 1.590 5.293 113 HZ2 TRP 17 HZ2 TRP 17 11.234 0.156 0.478 114 HZ3 TRP 17 HZ3 TRP 17 13.304 0.440 4.264 115 HH2 TRP 17 HH2 TRP 17 13.254 -0.267 1.894 116 H ALA 18 H ALA 18 5.635 2.465 6.214 117 HA ALA 18 HA ALA 18 6.057 3.365 9.045 118 HB1 ALA 18 HB1 ALA 18 3.901 4.164 7.003 119 HB2 ALA 18 HB2 ALA 18 4.060 4.788 8.672 120 HB3 ALA 18 HB3 ALA 18 5.326 5.146 7.457 121 H CYS 19 H CYS 19 4.453 2.617 10.649 122 HA CYS 19 HA CYS 19 2.359 0.754 9.674 123 HB2 CYS 19 HB2 CYS 19 4.593 -0.032 11.655 124 HB3 CYS 19 HB3 CYS 19 3.140 -1.025 11.331 125 HXT CYS 19 HOCA CYS 19 2.327 2.080 13.431 Start of MODEL 14 1 H1 GLY 1 H GLY 1 2.550 1.047 -0.844 2 HA2 GLY 1 HA3 GLY 1 0.955 -1.143 0.286 3 HA3 GLY 1 HA2 GLY 1 0.354 -0.535 -1.258 4 H LEU 2 H LEU 2 2.913 -2.465 0.301 5 HA LEU 2 HA LEU 2 3.396 -3.604 -2.433 6 HB2 LEU 2 HB2 LEU 2 5.078 -4.474 -0.087 7 HB3 LEU 2 HB3 LEU 2 5.539 -4.316 -1.797 8 HG LEU 2 HG LEU 2 5.293 -2.064 0.292 9 HD11 LEU 2 HD11 LEU 2 7.271 -3.577 0.633 10 HD12 LEU 2 HD12 LEU 2 7.767 -1.937 0.156 11 HD13 LEU 2 HD13 LEU 2 7.789 -3.260 -1.045 12 HD21 LEU 2 HD21 LEU 2 6.336 -0.561 -1.408 13 HD22 LEU 2 HD22 LEU 2 4.755 -1.132 -1.978 14 HD23 LEU 2 HD23 LEU 2 6.245 -1.864 -2.630 15 HA PRO 3 HA PRO 3 0.965 -6.825 -0.178 16 HB2 PRO 3 HB2 PRO 3 1.347 -9.079 -1.649 17 HB3 PRO 3 HB3 PRO 3 0.644 -7.620 -2.405 18 HG2 PRO 3 HG2 PRO 3 3.595 -8.392 -2.444 19 HG3 PRO 3 HG3 PRO 3 2.558 -8.149 -3.881 20 HD2 PRO 3 HD2 PRO 3 4.132 -6.094 -2.876 21 HD3 PRO 3 HD3 PRO 3 2.455 -5.731 -3.450 22 H TRP 4 H TRP 4 2.938 -6.049 1.457 23 HA TRP 4 HA TRP 4 3.367 -8.239 3.091 24 HB2 TRP 4 HB2 TRP 4 6.024 -8.400 2.784 25 HB3 TRP 4 HB3 TRP 4 4.940 -9.442 1.868 26 HD1 TRP 4 HD1 TRP 4 6.693 -5.996 1.209 27 HE1 TRP 4 HE1 TRP 4 7.350 -5.922 -1.203 28 HE3 TRP 4 HE3 TRP 4 4.927 -10.644 -0.333 29 HZ2 TRP 4 HZ2 TRP 4 7.052 -7.377 -3.499 30 HZ3 TRP 4 HZ3 TRP 4 5.198 -11.208 -2.749 31 HH2 TRP 4 HH2 TRP 4 6.217 -9.590 -4.317 32 H GLY 5 H GLY 5 2.560 -6.341 4.386 33 HA2 GLY 5 HA3 GLY 5 4.708 -5.020 5.751 34 HA3 GLY 5 HA2 GLY 5 4.065 -3.952 4.482 35 H CYS 6 H CYS 6 2.614 -2.440 5.508 36 HA CYS 6 HA CYS 6 0.833 -3.448 7.688 37 HB2 CYS 6 HB2 CYS 6 2.526 -0.853 7.564 38 HB3 CYS 6 HB3 CYS 6 1.475 -1.307 8.919 39 HA PRO 7 HA PRO 7 -2.035 -0.776 5.366 40 HB2 PRO 7 HB2 PRO 7 -3.732 0.209 7.324 41 HB3 PRO 7 HB3 PRO 7 -3.692 -1.516 6.859 42 HG2 PRO 7 HG2 PRO 7 -2.168 -0.255 9.203 43 HG3 PRO 7 HG3 PRO 7 -3.316 -1.618 9.287 44 HD2 PRO 7 HD2 PRO 7 -0.661 -2.125 9.113 45 HD3 PRO 7 HD3 PRO 7 -1.756 -3.076 8.059 46 H SER 8 H SER 8 -1.076 1.162 4.454 47 HA SER 8 HA SER 8 -1.199 3.576 6.008 48 HB2 SER 8 HB2 SER 8 1.317 4.060 5.941 49 HB3 SER 8 HB3 SER 8 0.845 2.862 7.165 50 HG SER 8 HG SER 8 1.553 1.206 5.627 51 H ASP 9 H ASP 9 0.858 2.207 3.275 52 HA ASP 9 HA ASP 9 0.658 4.674 1.779 53 HB2 ASP 9 HB2 ASP 9 1.653 3.354 -0.109 54 HB3 ASP 9 HB3 ASP 9 2.454 2.928 1.392 55 H ILE 10 H ILE 10 -0.318 4.286 -0.721 56 HA ILE 10 HA ILE 10 -2.896 4.338 -0.984 57 HB ILE 10 HB ILE 10 -2.690 2.730 -3.081 58 HG12 ILE 10 HG12 ILE 10 0.330 2.865 -2.590 59 HG13 ILE 10 HG13 ILE 10 -0.617 1.552 -1.875 60 HG21 ILE 10 HG21 ILE 10 -1.397 4.373 -4.398 61 HG22 ILE 10 HG22 ILE 10 -2.531 5.183 -3.291 62 HG23 ILE 10 HG23 ILE 10 -0.789 5.135 -2.908 63 HD11 ILE 10 HD11 ILE 10 -1.435 0.829 -4.104 64 HD12 ILE 10 HD12 ILE 10 -0.517 2.147 -4.891 65 HD13 ILE 10 HD13 ILE 10 0.347 0.840 -4.036 66 HA PRO 11 HA PRO 11 -4.684 0.690 0.846 67 HB2 PRO 11 HB2 PRO 11 -7.201 0.588 -0.303 68 HB3 PRO 11 HB3 PRO 11 -6.678 1.998 0.668 69 HG2 PRO 11 HG2 PRO 11 -6.451 1.739 -2.381 70 HG3 PRO 11 HG3 PRO 11 -7.370 2.998 -1.492 71 HD2 PRO 11 HD2 PRO 11 -4.812 3.504 -2.284 72 HD3 PRO 11 HD3 PRO 11 -5.284 3.965 -0.602 73 H GLY 12 H GLY 12 -3.578 0.511 -2.471 74 HA2 GLY 12 HA3 GLY 12 -4.847 -1.814 -3.366 75 HA3 GLY 12 HA2 GLY 12 -3.176 -1.365 -3.781 76 H TRP 13 H TRP 13 -1.954 -1.468 -1.117 77 HA TRP 13 HA TRP 13 -2.386 -4.289 -0.284 78 HB2 TRP 13 HB2 TRP 13 0.227 -3.269 -1.532 79 HB3 TRP 13 HB3 TRP 13 -0.078 -4.909 -0.892 80 HD1 TRP 13 HD1 TRP 13 -0.207 -3.077 -4.098 81 HE1 TRP 13 HE1 TRP 13 -1.173 -4.591 -5.867 82 HE3 TRP 13 HE3 TRP 13 -2.159 -6.804 -1.064 83 HZ2 TRP 13 HZ2 TRP 13 -2.486 -6.989 -6.076 84 HZ3 TRP 13 HZ3 TRP 13 -3.298 -8.725 -2.200 85 HH2 TRP 13 HH2 TRP 13 -3.443 -8.822 -4.667 86 H ASN 14 H ASN 14 0.724 -3.671 0.840 87 HA ASN 14 HA ASN 14 -0.194 -1.993 3.102 88 HB2 ASN 14 HB2 ASN 14 -0.124 -4.957 2.969 89 HB3 ASN 14 HB3 ASN 14 1.189 -4.421 4.008 90 HD21 ASN 14 HD21 ASN 14 0.056 -5.632 5.743 91 HD22 ASN 14 HD22 ASN 14 -1.311 -4.920 6.504 92 H THR 15 H THR 15 1.685 -0.683 3.793 93 HA THR 15 HA THR 15 4.172 -1.432 2.326 94 HB THR 15 HB THR 15 2.742 0.962 2.537 95 HG1 THR 15 HG1 THR 15 5.262 0.526 1.281 96 HG21 THR 15 HG21 THR 15 5.523 1.395 3.679 97 HG22 THR 15 HG22 THR 15 4.008 1.608 4.585 98 HG23 THR 15 HG23 THR 15 4.376 2.663 3.198 99 HA PRO 16 HA PRO 16 5.666 -2.316 6.492 100 HB2 PRO 16 HB2 PRO 16 8.321 -2.896 6.012 101 HB3 PRO 16 HB3 PRO 16 7.008 -3.905 5.334 102 HG2 PRO 16 HG2 PRO 16 8.503 -1.676 3.879 103 HG3 PRO 16 HG3 PRO 16 8.267 -3.352 3.325 104 HD2 PRO 16 HD2 PRO 16 6.563 -1.314 2.524 105 HD3 PRO 16 HD3 PRO 16 5.923 -2.977 2.851 106 H TRP 17 H TRP 17 7.312 0.255 4.506 107 HA TRP 17 HA TRP 17 9.094 1.211 6.301 108 HB2 TRP 17 HB2 TRP 17 7.327 3.148 4.683 109 HB3 TRP 17 HB3 TRP 17 8.979 3.433 5.275 110 HD1 TRP 17 HD1 TRP 17 7.207 2.438 2.214 111 HE1 TRP 17 HE1 TRP 17 8.706 1.286 0.570 112 HE3 TRP 17 HE3 TRP 17 11.313 1.535 5.270 113 HZ2 TRP 17 HZ2 TRP 17 11.166 0.099 0.456 114 HZ3 TRP 17 HZ3 TRP 17 13.248 0.330 4.240 115 HH2 TRP 17 HH2 TRP 17 13.176 -0.378 1.871 116 H ALA 18 H ALA 18 5.624 2.454 6.187 117 HA ALA 18 HA ALA 18 6.031 3.413 9.002 118 HB1 ALA 18 HB1 ALA 18 5.268 5.147 7.379 119 HB2 ALA 18 HB2 ALA 18 3.859 4.136 6.940 120 HB3 ALA 18 HB3 ALA 18 4.005 4.789 8.598 121 H CYS 19 H CYS 19 4.466 2.626 10.632 122 HA CYS 19 HA CYS 19 2.360 0.760 9.683 123 HB2 CYS 19 HB2 CYS 19 4.625 -0.023 11.638 124 HB3 CYS 19 HB3 CYS 19 3.164 -1.009 11.329 125 HXT CYS 19 HOCA CYS 19 2.368 2.041 13.450 Start of MODEL 15 1 H1 GLY 1 H GLY 1 2.529 1.056 -0.900 2 HA2 GLY 1 HA3 GLY 1 0.955 -1.153 0.243 3 HA3 GLY 1 HA2 GLY 1 0.345 -0.545 -1.298 4 H LEU 2 H LEU 2 2.896 -2.476 0.259 5 HA LEU 2 HA LEU 2 3.344 -3.624 -2.474 6 HB2 LEU 2 HB2 LEU 2 5.143 -4.553 -0.278 7 HB3 LEU 2 HB3 LEU 2 5.546 -4.206 -1.974 8 HG LEU 2 HG LEU 2 5.274 -2.169 0.326 9 HD11 LEU 2 HD11 LEU 2 7.744 -1.993 0.202 10 HD12 LEU 2 HD12 LEU 2 7.795 -3.247 -1.072 11 HD13 LEU 2 HD13 LEU 2 7.254 -3.662 0.579 12 HD21 LEU 2 HD21 LEU 2 6.286 -0.505 -1.199 13 HD22 LEU 2 HD22 LEU 2 4.750 -1.085 -1.882 14 HD23 LEU 2 HD23 LEU 2 6.295 -1.697 -2.537 15 HA PRO 3 HA PRO 3 0.968 -6.816 -0.181 16 HB2 PRO 3 HB2 PRO 3 1.350 -9.075 -1.629 17 HB3 PRO 3 HB3 PRO 3 0.654 -7.618 -2.404 18 HG2 PRO 3 HG2 PRO 3 3.594 -8.412 -2.419 19 HG3 PRO 3 HG3 PRO 3 2.568 -8.179 -3.866 20 HD2 PRO 3 HD2 PRO 3 4.143 -6.117 -2.875 21 HD3 PRO 3 HD3 PRO 3 2.468 -5.758 -3.463 22 H TRP 4 H TRP 4 2.961 -6.041 1.453 23 HA TRP 4 HA TRP 4 3.342 -8.235 3.101 24 HB2 TRP 4 HB2 TRP 4 6.006 -8.430 2.801 25 HB3 TRP 4 HB3 TRP 4 4.910 -9.462 1.886 26 HD1 TRP 4 HD1 TRP 4 6.666 -6.015 1.222 27 HE1 TRP 4 HE1 TRP 4 7.322 -5.945 -1.190 28 HE3 TRP 4 HE3 TRP 4 4.912 -10.675 -0.310 29 HZ2 TRP 4 HZ2 TRP 4 7.054 -7.428 -3.479 30 HZ3 TRP 4 HZ3 TRP 4 5.196 -11.254 -2.720 31 HH2 TRP 4 HH2 TRP 4 6.227 -9.646 -4.288 32 H GLY 5 H GLY 5 2.551 -6.311 4.375 33 HA2 GLY 5 HA3 GLY 5 4.726 -5.060 5.769 34 HA3 GLY 5 HA2 GLY 5 4.113 -3.963 4.514 35 H CYS 6 H CYS 6 2.585 -2.474 5.459 36 HA CYS 6 HA CYS 6 0.827 -3.447 7.674 37 HB2 CYS 6 HB2 CYS 6 2.531 -0.869 7.543 38 HB3 CYS 6 HB3 CYS 6 1.488 -1.330 8.906 39 HA PRO 7 HA PRO 7 -2.004 -0.774 5.326 40 HB2 PRO 7 HB2 PRO 7 -3.763 0.145 7.251 41 HB3 PRO 7 HB3 PRO 7 -3.658 -1.585 6.810 42 HG2 PRO 7 HG2 PRO 7 -2.207 -0.254 9.150 43 HG3 PRO 7 HG3 PRO 7 -3.328 -1.642 9.236 44 HD2 PRO 7 HD2 PRO 7 -0.667 -2.085 9.098 45 HD3 PRO 7 HD3 PRO 7 -1.731 -3.080 8.049 46 H SER 8 H SER 8 -0.682 1.018 4.517 47 HA SER 8 HA SER 8 -1.324 3.474 5.883 48 HB2 SER 8 HB2 SER 8 0.826 4.352 6.488 49 HB3 SER 8 HB3 SER 8 0.743 2.715 7.176 50 HG SER 8 HG SER 8 2.190 3.481 4.823 51 H ASP 9 H ASP 9 0.882 2.184 3.218 52 HA ASP 9 HA ASP 9 0.670 4.660 1.740 53 HB2 ASP 9 HB2 ASP 9 1.658 3.370 -0.147 54 HB3 ASP 9 HB3 ASP 9 2.447 2.907 1.351 55 H ILE 10 H ILE 10 -0.328 4.282 -0.751 56 HA ILE 10 HA ILE 10 -2.914 4.330 -0.999 57 HB ILE 10 HB ILE 10 -2.719 2.727 -3.091 58 HG12 ILE 10 HG12 ILE 10 0.302 2.858 -2.606 59 HG13 ILE 10 HG13 ILE 10 -0.656 1.530 -1.926 60 HG21 ILE 10 HG21 ILE 10 -0.808 5.136 -2.934 61 HG22 ILE 10 HG22 ILE 10 -1.438 4.383 -4.420 62 HG23 ILE 10 HG23 ILE 10 -2.555 5.190 -3.294 63 HD11 ILE 10 HD11 ILE 10 -0.522 2.188 -4.926 64 HD12 ILE 10 HD12 ILE 10 0.316 0.855 -4.084 65 HD13 ILE 10 HD13 ILE 10 -1.465 0.863 -4.178 66 HA PRO 11 HA PRO 11 -4.692 0.695 0.856 67 HB2 PRO 11 HB2 PRO 11 -7.191 0.547 -0.322 68 HB3 PRO 11 HB3 PRO 11 -6.701 1.968 0.655 69 HG2 PRO 11 HG2 PRO 11 -6.448 1.700 -2.386 70 HG3 PRO 11 HG3 PRO 11 -7.384 2.956 -1.504 71 HD2 PRO 11 HD2 PRO 11 -4.836 3.497 -2.289 72 HD3 PRO 11 HD3 PRO 11 -5.317 3.945 -0.606 73 H GLY 12 H GLY 12 -3.660 0.528 -2.512 74 HA2 GLY 12 HA3 GLY 12 -4.844 -1.835 -3.361 75 HA3 GLY 12 HA2 GLY 12 -3.175 -1.365 -3.779 76 H TRP 13 H TRP 13 -1.970 -1.450 -1.120 77 HA TRP 13 HA TRP 13 -2.385 -4.263 -0.266 78 HB2 TRP 13 HB2 TRP 13 0.230 -3.255 -1.526 79 HB3 TRP 13 HB3 TRP 13 -0.078 -4.891 -0.881 80 HD1 TRP 13 HD1 TRP 13 -0.241 -3.049 -4.087 81 HE1 TRP 13 HE1 TRP 13 -1.217 -4.563 -5.851 82 HE3 TRP 13 HE3 TRP 13 -2.132 -6.796 -1.044 83 HZ2 TRP 13 HZ2 TRP 13 -2.520 -6.967 -6.053 84 HZ3 TRP 13 HZ3 TRP 13 -3.273 -8.722 -2.174 85 HH2 TRP 13 HH2 TRP 13 -3.448 -8.811 -4.638 86 H ASN 14 H ASN 14 0.711 -3.683 0.866 87 HA ASN 14 HA ASN 14 -0.185 -1.971 3.123 88 HB2 ASN 14 HB2 ASN 14 -0.082 -4.946 2.980 89 HB3 ASN 14 HB3 ASN 14 1.148 -4.373 4.098 90 HD21 ASN 14 HD21 ASN 14 -0.039 -5.600 5.767 91 HD22 ASN 14 HD22 ASN 14 -1.453 -4.910 6.457 92 H THR 15 H THR 15 1.736 -0.614 3.676 93 HA THR 15 HA THR 15 4.198 -1.567 2.316 94 HB THR 15 HB THR 15 2.988 0.766 2.083 95 HG1 THR 15 HG1 THR 15 5.008 1.406 1.086 96 HG21 THR 15 HG21 THR 15 5.311 1.421 3.984 97 HG22 THR 15 HG22 THR 15 3.611 1.440 4.502 98 HG23 THR 15 HG23 THR 15 4.186 2.579 3.252 99 HA PRO 16 HA PRO 16 5.715 -2.391 6.481 100 HB2 PRO 16 HB2 PRO 16 8.369 -2.929 6.010 101 HB3 PRO 16 HB3 PRO 16 7.072 -3.939 5.300 102 HG2 PRO 16 HG2 PRO 16 8.544 -1.650 3.916 103 HG3 PRO 16 HG3 PRO 16 8.361 -3.324 3.323 104 HD2 PRO 16 HD2 PRO 16 6.605 -1.333 2.516 105 HD3 PRO 16 HD3 PRO 16 6.020 -3.019 2.830 106 H TRP 17 H TRP 17 7.241 0.262 4.510 107 HA TRP 17 HA TRP 17 9.080 1.186 6.293 108 HB2 TRP 17 HB2 TRP 17 7.288 3.114 4.708 109 HB3 TRP 17 HB3 TRP 17 8.946 3.406 5.291 110 HD1 TRP 17 HD1 TRP 17 7.145 2.326 2.268 111 HE1 TRP 17 HE1 TRP 17 8.666 1.197 0.606 112 HE3 TRP 17 HE3 TRP 17 11.320 1.605 5.270 113 HZ2 TRP 17 HZ2 TRP 17 11.170 0.107 0.477 114 HZ3 TRP 17 HZ3 TRP 17 13.283 0.452 4.234 115 HH2 TRP 17 HH2 TRP 17 13.210 -0.285 1.874 116 H ALA 18 H ALA 18 5.587 2.396 6.232 117 HA ALA 18 HA ALA 18 6.029 3.330 9.054 118 HB1 ALA 18 HB1 ALA 18 4.061 4.788 8.667 119 HB2 ALA 18 HB2 ALA 18 5.345 5.124 7.464 120 HB3 ALA 18 HB3 ALA 18 3.910 4.167 6.996 121 H CYS 19 H CYS 19 4.436 2.582 10.657 122 HA CYS 19 HA CYS 19 2.323 0.741 9.679 123 HB2 CYS 19 HB2 CYS 19 4.549 -0.056 11.657 124 HB3 CYS 19 HB3 CYS 19 3.116 -1.066 11.298 125 HXT CYS 19 HOCA CYS 19 1.304 3.005 12.306