*HEADER DE NOVO PROTEIN 05-DEC-08 SMS20063 *TITLE NMR STRUCTURE OF A MODEL PEPTIDE BOUND TO GROEL *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: SBP W2DP6V; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; *SOURCE 4 ORGANISM_TAXID: 32630; *SOURCE 5 OTHER_DETAILS: SYNTHESIZED BY SOLID PHASE SYNTHESIS USING ABI433A *KEYWDS GROEL, BOUND, DE NOVO PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 15 *AUTHOR Y.LI, X.GAO, L.CHEN !BIOSYM restraint for P8111 ! #NOE_distance ! !sequential Backbone NOEs - up to 2.7A (s), 3.3A (m), and 4.0A (w)17 ! 1:ASP_2:HA 1:MET_3:HN -1.000 3.300 3.300 1.00 30.00 200.000 1:MET_3:HA 1:THR_4:HN -1.000 3.300 3.300 1.00 30.00 200.000 1:THR_4:HA 1:THR_5:HN -1.000 3.300 3.300 1.00 30.00 200.000 1:THR_5:HA 1:VAL_6:HN -1.000 3.300 3.300 1.00 30.00 200.000 1:VAL_6:HA 1:TRP_7:HN -1.000 3.300 3.300 1.00 30.00 200.000 1:TRP_7:HA 1:GLY_8:HN -1.000 3.300 3.300 1.00 30.00 200.000 1:GLY_8:HA1 1:PHE_9:HN -1.000 3.300 3.300 1.00 30.00 200.000 1:GLY_8:HA2 1:PHE_9:HN -1.000 3.300 3.300 1.00 30.00 200.000 1:PHE_9:HA 1:LEU_10:HN -1.000 3.300 3.300 1.00 30.00 200.000 1:LEU_10:HA 1:HISD_11:HN -1.000 3.300 3.300 1.00 30.00 200.000 ! 1:MET_3:HN 1:THR_4:HN -1.000 2.700 2.700 1.00 30.00 200.000 1:THR_4:HN 1:THR_5:HN -1.000 2.700 2.700 1.00 30.00 200.000 1:THR_5:HN 1:VAL_6:HN -1.000 2.700 2.700 1.00 30.00 200.000 1:VAL_6:HN 1:TRP_7:HN -1.000 2.700 2.700 1.00 30.00 200.000 1:GLY_8:HN 1:PHE_9:HN -1.000 2.700 2.700 1.00 30.00 200.000 1:PHE_9:HN 1:LEU_10:HN -1.000 2.700 2.700 1.00 30.00 200.000 1:LEU_10:HN 1:HISD_11:HN -1.000 2.700 2.700 1.00 30.00 200.000 ! !other sequential NOEs - up to 2.7A (s), 3.3A (m), and 5.0A (w)40 ! 1:ASP_2:HB1 1:MET_3:HN -1.000 3.300 3.300 1.00 30.00 200.000 1:ASP_2:HB2 1:MET_3:HN -1.000 3.300 3.300 1.00 30.00 200.000 1:MET_3:HB1 1:THR_4:HN -1.000 5.000 5.000 1.00 30.00 200.000 1:MET_3:HB2 1:THR_4:HN -1.000 5.000 5.000 1.00 30.00 200.000 1:THR_4:HB 1:THR_5:HN -1.000 5.000 5.000 1.00 30.00 200.000 1:THR_5:HB 1:VAL_6:HN -1.000 5.000 5.000 1.00 30.00 200.000 1:PHE_9:HB1 1:LEU_10:HN -1.000 3.300 3.300 1.00 30.00 200.000 1:PHE_9:HB2 1:LEU_10:HN -1.000 3.300 3.300 1.00 30.00 200.000 1:LEU_10:HB1 1:HISD_11:HN -1.000 3.300 3.300 1.00 30.00 200.000 1:LEU_10:HB2 1:HISD_11:HN -1.000 3.300 3.300 1.00 30.00 200.000 1:MET_3:HG1 1:THR_4:HN -1.000 5.000 5.000 1.00 30.00 200.000 1:MET_3:HG2 1:THR_4:HN -1.000 5.000 5.000 1.00 30.00 200.000 1:MET_3:HN 1:THR_4:QG -1.000 6.000 5.000 1.00 30.00 200.000 !+1.0 1:THR_4:QG 1:THR_5:HN -1.000 6.000 6.000 1.00 30.00 200.000 !+1.0 1:THR_5:QG 1:VAL_6:HN -1.000 6.000 6.000 1.00 30.00 200.000 !+1.0 1:THR_5:HN 1:VAL_6:QG -1.000 6.000 5.000 1.00 30.00 200.000 !+1.0 1:VAL_6:HB 1:TRP_7:HN -1.000 3.300 3.300 1.00 30.00 200.000 1:VAL_6:HA 1:TRP_7:QB -1.000 6.000 5.000 1.00 30.00 200.000 !+1.0 new 1:VAL_6:HN 1:TRP_7:QB -1.000 6.000 5.000 1.00 30.00 200.000 !+1.0 1:TRP_7:HE3 1:GLY_8:HA1 -1.000 5.000 5.000 1.00 30.00 200.000 1:TRP_7:HE3 1:GLY_8:HA2 -1.000 5.000 5.000 1.00 30.00 200.000 1:TRP_7:HE3 1:GLY_8:HN -1.000 5.000 5.000 1.00 30.00 200.000 !new 1:TRP_7:QB 1:GLY_8:HA1 -1.000 6.000 5.000 1.00 30.00 200.000 !+1 new 1:TRP_7:QB 1:GLY_8:HA2 -1.000 6.000 5.000 1.00 30.00 200.000 !+1new 1:GLY_8:HN 1:PHE_9:QO -1.000 7.400 5.000 1.00 30.00 200.000 !+2.4new 1:PHE_9:QO 1:LEU_10:HN -1.000 7.400 5.000 1.00 30.00 200.000 !+2.4 1:PHE_9:HN 1:LEU_10:HB2 -1.000 5.000 5.000 1.00 30.00 200.000 ! 1:PHE_9:QO 1:LEU_10:HB2 -1.000 7.400 5.000 1.00 30.00 200.000 !+2.4 1:LEU_10:HB1 1:HISD_11:HD2 -1.000 5.000 5.000 1.00 30.00 200.000 !new 1:LEU_10:HB2 1:HISD_11:HD2 -1.000 5.000 5.000 1.00 30.00 200.000 !new 1:LEU_10:HB1 1:HISD_11:HN -1.000 5.000 5.000 1.00 30.00 200.000 !new 1:LEU_10:HB2 1:HISD_11:HN -1.000 5.000 5.000 1.00 30.00 200.000 !new 1:HISD_11:HA 1:PRO_12:HD1 -1.000 2.700 2.700 1.00 30.00 200.000 1:HISD_11:HA 1:PRO_12:HD2 -1.000 2.700 2.700 1.00 30.00 200.000 1:HISD_11:HB1 1:PRO_12:HD1 -1.000 5.000 5.000 1.00 30.00 200.000 1:HISD_11:HB1 1:PRO_12:HD2 -1.000 5.000 5.000 1.00 30.00 200.000 1:HISD_11:HB2 1:PRO_12:HD1 -1.000 5.000 5.000 1.00 30.00 200.000 1:HISD_11:HB2 1:PRO_12:HD2 -1.000 5.000 5.000 1.00 30.00 200.000 1:PRO_12:HA 1:NH2_1X:HN1 -1.000 5.000 5.000 1.00 30.00 200.000 1:PRO_12:HA 1:NH2_1X:HN2 -1.000 5.000 5.000 1.00 30.00 200.000 ! !medium range backbone NOEs - up to 4.0A 15 ! 1:THR_5:HN 1:TRP_7:HN -1.000 4.000 4.000 1.00 30.00 200.000 1:MET_3:HA 1:THR_5:HN -1.000 4.000 4.000 1.00 30.00 200.000 1:VAL_6:HA 1:GLY_8:HN -1.000 4.000 4.000 1.00 30.00 200.000 1:GLY_8:HA2 1:LEU_10:HN -1.000 4.000 4.000 1.00 30.00 200.000 ! 1:ASP_2:HA 1:THR_5:HN -1.000 4.000 4.000 1.00 30.00 200.000 1:MET_3:HA 1:VAL_6:HN -1.000 4.000 4.000 1.00 30.00 200.000!new 1:THR_4:HA 1:TRP_7:HN -1.000 4.000 4.000 1.00 30.00 200.000 1:THR_5:HA 1:GLY_8:HN -1.000 4.000 4.000 1.00 30.00 200.000 1:VAL_6:HA 1:PHE_9:HN -1.000 4.000 4.000 1.00 30.00 200.000 1:GLY_8:HA1 1:HISD_11:HN -1.000 4.000 4.000 1.00 30.00 200.000 1:GLY_8:HA2 1:HISD_11:HN -1.000 4.000 4.000 1.00 30.00 200.000 ! 1:THR_5:HA 1:PHE_9:HN -1.000 4.000 4.000 1.00 30.00 200.000 1:VAL_6:HA 1:LEU_10:HN -1.000 4.000 4.000 1.00 30.00 200.000 ! 1:THR_5:HA 1:GLY_8:HA1 -1.000 5.000 5.000 1.00 30.00 200.000!new 1:THR_5:HA 1:GLY_8:HA2 -1.000 5.000 5.000 1.00 30.00 200.000!new ! !other medium range NOEs - up to 5.0A 15 ! 1:MET_3:HA 1:VAL_6:HB -1.000 5.000 5.000 1.00 30.00 200.000 1:THR_4:HA 1:TRP_7:QB -1.000 6.000 5.000 1.00 30.00 200.000!+1.0 1:VAL_6:HA 1:PHE_9:HB1 -1.000 5.000 5.000 1.00 30.00 200.000 1:VAL_6:HA 1:PHE_9:HB2 -1.000 5.000 5.000 1.00 30.00 200.000 1:THR_4:QG 1:VAL_6:HN -1.000 6.000 5.000 1.00 30.00 200.000 !+1.0 1:THR_5:HB 1:TRP_7:HN -1.000 5.000 5.000 1.00 30.00 200.000 1:THR_5:HB 1:TRP_7:HD1 -1.000 5.000 5.000 1.00 30.00 200.000 1:THR_5:QG 1:TRP_7:HN -1.000 6.000 5.000 1.00 30.00 200.000 !+1.0 1:THR_5:QG 1:TRP_7:HE3 -1.000 6.000 5.000 1.00 30.00 200.000 !+1.0!new 1:TRP_7:QB 1:PHE_9:HN -1.000 6.000 5.000 1.00 30.00 200.000 !+1.0 1:TRP_7:QB 1:LEU_10:HN -1.000 6.000 5.000 1.00 30.00 200.000 !+1.0 1:TRP_7:QB 1:LEU_10:HB1 -1.000 6.000 5.000 1.00 30.00 200.000 !+1.0new 1:TRP_7:QB 1:LEU_10:HB2 -1.000 6.000 5.000 1.00 30.00 200.000 !+1.0new 1:TRP_7:HE3 1:LEU_10:HB2 -1.000 5.000 5.000 1.00 30.00 200.000 1:GLY_8:HN 1:LEU_10:HB2 -1.000 5.000 5.000 1.00 30.00 200.000 !new ! #chiral ! 1:SERn_1:CA S 1:ASP_2:CA S 1:MET_3:CA S 1:THR_4:CA S 1:THR_5:CA S 1:VAL_6:CA S 1:TRP_7:CA S 1:GLY_8:CA S 1:PHE_9:CA S 1:LEU_10:CA S 1:HISD_11:CA S 1:PRO_12:CA S Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 SER 1 H1 SER 1 3.102 6.406 5.572 2 H2 SER 1 H2 SER 1 2.581 7.624 4.608 3 HA SER 1 HA SER 1 0.888 5.605 5.960 4 HB2 SER 1 HB2 SER 1 1.234 8.638 6.436 5 HB3 SER 1 HB1 SER 1 -0.003 7.640 7.194 6 HG SER 1 HG SER 1 2.812 7.259 7.406 7 H ASP 2 H ASP 2 -0.861 5.137 4.875 8 HA ASP 2 HA ASP 2 -2.806 5.221 3.558 9 HB2 ASP 2 HB2 ASP 2 -2.707 8.269 3.896 10 HB3 ASP 2 HB1 ASP 2 -4.032 7.396 3.151 11 HD2 ASP 2 HD ASP 2 -5.237 6.103 6.108 12 H MET 3 H MET 3 -1.103 7.881 2.171 13 HA MET 3 HA MET 3 -1.543 6.880 -0.653 14 HB2 MET 3 HB1 MET 3 -0.386 8.847 -1.472 15 HB3 MET 3 HB2 MET 3 -1.639 9.301 -0.344 16 HG2 MET 3 HG2 MET 3 0.196 9.656 1.471 17 HG3 MET 3 HG1 MET 3 1.403 9.300 0.232 18 HE1 MET 3 HE1 MET 3 -0.688 11.977 1.915 19 HE2 MET 3 HE2 MET 3 -1.140 13.126 0.622 20 HE3 MET 3 HE3 MET 3 -1.922 11.519 0.701 21 H THR 4 H THR 4 1.074 7.073 1.546 22 HA THR 4 HA THR 4 2.619 4.920 -0.074 23 HB THR 4 HB THR 4 4.697 5.481 1.158 24 HG1 THR 4 HG1 THR 4 3.581 6.494 2.960 25 HG21 THR 4 3HG2 THR 4 3.506 7.951 -0.242 26 HG22 THR 4 1HG2 THR 4 4.251 6.567 -1.073 27 HG23 THR 4 2HG2 THR 4 5.237 7.606 0.002 28 H THR 5 H THR 5 0.423 4.421 1.307 29 HA THR 5 HA THR 5 1.521 1.738 2.167 30 HB THR 5 HB THR 5 -0.788 2.627 3.767 31 HG1 THR 5 HG1 THR 5 1.833 3.501 4.136 32 HG21 THR 5 3HG2 THR 5 1.643 0.769 4.345 33 HG22 THR 5 1HG2 THR 5 -0.007 0.235 3.964 34 HG23 THR 5 2HG2 THR 5 0.324 1.052 5.503 35 H VAL 6 H VAL 6 -0.084 3.169 -0.150 36 HA VAL 6 HA VAL 6 -2.130 1.081 -0.709 37 HB VAL 6 HB VAL 6 -0.399 2.666 -2.702 38 HG11 VAL 6 3HG2 VAL 6 -3.013 1.091 -3.259 39 HG12 VAL 6 1HG2 VAL 6 -2.160 2.128 -4.428 40 HG13 VAL 6 2HG2 VAL 6 -1.394 0.649 -3.838 41 HG21 VAL 6 1HG1 VAL 6 -3.310 3.244 -1.786 42 HG22 VAL 6 2HG1 VAL 6 -2.419 4.135 -3.046 43 HG23 VAL 6 3HG1 VAL 6 -1.885 4.215 -1.363 44 H TRP 7 H TRP 7 1.226 1.038 -0.642 45 HA TRP 7 HA TRP 7 1.652 -1.693 -1.849 46 HB2 TRP 7 HB2 TRP 7 3.894 -1.507 -1.195 47 HB3 TRP 7 HB1 TRP 7 3.451 0.089 -1.727 48 HD1 TRP 7 HD TRP 7 3.130 2.022 0.410 49 HE1 TRP 7 HE1 TRP 7 4.324 2.282 2.716 50 HE3 TRP 7 HE3 TRP 7 4.091 -2.862 1.022 51 HZ2 TRP 7 HZ2 TRP 7 5.358 0.414 4.564 52 HZ3 TRP 7 HZ3 TRP 7 4.976 -3.644 3.200 53 HH2 TRP 7 HH TRP 7 5.590 -2.025 4.954 54 H GLY 8 H GLY 8 0.737 -0.603 1.243 55 HA2 GLY 8 HA2 GLY 8 1.189 -3.305 2.603 56 HA3 GLY 8 HA1 GLY 8 0.789 -1.891 3.508 57 H PHE 9 H PHE 9 -1.298 -1.182 1.654 58 HA PHE 9 HA PHE 9 -3.723 -2.768 2.336 59 HB2 PHE 9 HB2 PHE 9 -3.416 -0.362 1.189 60 HB3 PHE 9 HB1 PHE 9 -3.216 -1.205 -0.294 61 HD1 PHE 9 HD1 PHE 9 -5.646 -0.323 2.363 62 HD2 PHE 9 HD2 PHE 9 -5.144 -2.372 -1.384 63 HE1 PHE 9 HE1 PHE 9 -8.091 -0.370 2.054 64 HE2 PHE 9 HE2 PHE 9 -7.589 -2.410 -1.682 65 HZ PHE 9 HZ PHE 9 -9.064 -1.411 0.034 66 H LEU 10 H LEU 10 -1.598 -2.866 -0.299 67 HA LEU 10 HA LEU 10 -2.510 -5.426 -1.616 68 HB2 LEU 10 HB2 LEU 10 0.048 -3.726 -1.889 69 HB3 LEU 10 HB1 LEU 10 -0.113 -5.212 -2.752 70 HG LEU 10 HG LEU 10 -2.097 -2.871 -3.091 71 HD11 LEU 10 3HD2 LEU 10 0.197 -2.204 -3.822 72 HD12 LEU 10 1HD2 LEU 10 -0.856 -2.405 -5.231 73 HD13 LEU 10 2HD2 LEU 10 0.339 -3.664 -4.833 74 HD21 LEU 10 1HD1 LEU 10 -1.648 -5.419 -4.811 75 HD22 LEU 10 2HD1 LEU 10 -3.078 -5.080 -3.809 76 HD23 LEU 10 3HD1 LEU 10 -2.741 -4.075 -5.224 77 H HIS 11 H HIS 11 0.103 -4.705 0.552 78 HA HIS 11 HA HIS 11 0.529 -7.740 1.049 79 HB2 HIS 11 HB1 HIS 11 2.737 -5.629 1.010 80 HB3 HIS 11 HB2 HIS 11 2.960 -7.326 1.345 81 HD1 HIS 11 HD1 HIS 11 2.133 -9.023 -0.913 82 HD2 HIS 11 HD2 HIS 11 2.970 -4.882 -1.512 83 HE1 HIS 11 HE1 HIS 11 2.564 -8.557 -3.409 84 HA PRO 12 HA PRO 12 -0.308 -5.690 5.195 85 HB2 PRO 12 HB1 PRO 12 -2.315 -7.297 6.121 86 HB3 PRO 12 HB2 PRO 12 -2.559 -6.083 4.849 87 HG2 PRO 12 HG2 PRO 12 -2.077 -9.094 4.471 88 HG3 PRO 12 HG1 PRO 12 -3.391 -8.114 3.772 89 HD2 PRO 12 HD2 PRO 12 -1.057 -8.674 2.362 90 HD3 PRO 12 HD1 PRO 12 -1.912 -7.126 2.139 91 HN1 NH2 13 H NH2 13 2.208 -7.890 6.669 92 HN2 NH2 13 HN2 NH2 13 2.002 -6.530 5.444 Start of MODEL 2 1 H1 SER 1 H1 SER 1 -7.263 5.684 5.200 2 H2 SER 1 H2 SER 1 -8.608 5.406 4.316 3 HA SER 1 HA SER 1 -7.486 6.022 2.254 4 HB2 SER 1 HB2 SER 1 -8.870 7.635 3.522 5 HB3 SER 1 HB1 SER 1 -7.505 8.067 4.564 6 HG SER 1 HG SER 1 -6.385 8.720 2.636 7 H ASP 2 H ASP 2 -5.559 4.520 2.457 8 HA ASP 2 HA ASP 2 -2.965 5.748 3.271 9 HB2 ASP 2 HB1 ASP 2 -3.139 3.294 1.493 10 HB3 ASP 2 HB2 ASP 2 -1.859 3.771 2.557 11 HD2 ASP 2 HD ASP 2 -1.750 2.961 4.398 12 H MET 3 H MET 3 -1.225 6.085 2.003 13 HA MET 3 HA MET 3 -1.496 6.708 -0.949 14 HB2 MET 3 HB2 MET 3 -0.469 8.884 -0.907 15 HB3 MET 3 HB1 MET 3 -1.978 8.871 -0.028 16 HG2 MET 3 HG1 MET 3 -0.669 8.862 2.187 17 HG3 MET 3 HG2 MET 3 0.838 9.028 1.250 18 HE1 MET 3 HE1 MET 3 1.408 11.227 2.550 19 HE2 MET 3 HE2 MET 3 0.294 12.620 2.692 20 HE3 MET 3 HE3 MET 3 -0.113 11.071 3.487 21 H THR 4 H THR 4 0.985 7.100 1.414 22 HA THR 4 HA THR 4 2.750 5.012 -0.044 23 HB THR 4 HB THR 4 4.639 5.796 1.417 24 HG1 THR 4 HG1 THR 4 4.281 7.770 2.561 25 HG21 THR 4 3HG2 THR 4 5.016 8.024 0.398 26 HG22 THR 4 1HG2 THR 4 3.282 8.175 -0.002 27 HG23 THR 4 2HG2 THR 4 4.272 6.937 -0.806 28 H THR 5 H THR 5 0.462 4.397 1.500 29 HA THR 5 HA THR 5 1.676 1.733 2.012 30 HB THR 5 HB THR 5 -0.062 1.219 3.912 31 HG1 THR 5 HG1 THR 5 0.830 3.708 4.813 32 HG21 THR 5 3HG2 THR 5 2.330 0.718 4.061 33 HG22 THR 5 1HG2 THR 5 1.731 1.354 5.598 34 HG23 THR 5 2HG2 THR 5 2.709 2.388 4.512 35 H VAL 6 H VAL 6 0.177 3.166 -0.110 36 HA VAL 6 HA VAL 6 -1.996 1.179 -0.666 37 HB VAL 6 HB VAL 6 -0.301 2.864 -2.599 38 HG11 VAL 6 3HG2 VAL 6 -1.134 0.841 -3.846 39 HG12 VAL 6 1HG2 VAL 6 -2.792 1.148 -3.289 40 HG13 VAL 6 2HG2 VAL 6 -1.986 2.292 -4.391 41 HG21 VAL 6 1HG1 VAL 6 -2.393 4.224 -2.921 42 HG22 VAL 6 2HG1 VAL 6 -3.277 3.204 -1.760 43 HG23 VAL 6 3HG1 VAL 6 -1.938 4.230 -1.216 44 H TRP 7 H TRP 7 1.390 1.122 -0.757 45 HA TRP 7 HA TRP 7 1.692 -1.656 -1.865 46 HB2 TRP 7 HB1 TRP 7 3.940 -1.565 -1.280 47 HB3 TRP 7 HB2 TRP 7 3.559 0.069 -1.747 48 HD1 TRP 7 HD TRP 7 3.536 1.962 0.332 49 HE1 TRP 7 HE1 TRP 7 4.718 2.119 2.645 50 HE3 TRP 7 HE3 TRP 7 4.076 -2.989 0.969 51 HZ2 TRP 7 HZ2 TRP 7 5.687 0.176 4.469 52 HZ3 TRP 7 HZ3 TRP 7 4.955 -3.840 3.123 53 HH2 TRP 7 HH TRP 7 5.741 -2.275 4.858 54 H GLY 8 H GLY 8 0.816 -0.542 1.225 55 HA2 GLY 8 HA2 GLY 8 1.200 -3.253 2.596 56 HA3 GLY 8 HA1 GLY 8 0.825 -1.816 3.491 57 H PHE 9 H PHE 9 -1.250 -1.074 1.667 58 HA PHE 9 HA PHE 9 -3.704 -2.588 2.385 59 HB2 PHE 9 HB1 PHE 9 -3.319 -0.185 1.238 60 HB3 PHE 9 HB2 PHE 9 -3.196 -1.034 -0.252 61 HD1 PHE 9 HD1 PHE 9 -5.222 -2.185 -1.235 62 HD2 PHE 9 HD2 PHE 9 -5.487 0.048 2.432 63 HE1 PHE 9 HE1 PHE 9 -7.673 -2.081 -1.465 64 HE2 PHE 9 HE2 PHE 9 -7.933 0.145 2.189 65 HZ PHE 9 HZ PHE 9 -9.030 -0.917 0.242 66 H LEU 10 H LEU 10 -1.612 -2.747 -0.271 67 HA LEU 10 HA LEU 10 -2.624 -5.267 -1.598 68 HB2 LEU 10 HB2 LEU 10 -0.039 -3.613 -1.893 69 HB3 LEU 10 HB1 LEU 10 -0.232 -5.091 -2.764 70 HG LEU 10 HG LEU 10 -2.176 -2.711 -3.064 71 HD11 LEU 10 3HD2 LEU 10 0.124 -2.091 -3.822 72 HD12 LEU 10 1HD2 LEU 10 0.218 -3.546 -4.844 73 HD13 LEU 10 2HD2 LEU 10 -0.954 -2.256 -5.218 74 HD21 LEU 10 1HD1 LEU 10 -2.873 -3.889 -5.197 75 HD22 LEU 10 2HD1 LEU 10 -1.803 -5.258 -4.805 76 HD23 LEU 10 3HD1 LEU 10 -3.212 -4.895 -3.781 77 H HIS 11 H HIS 11 0.034 -4.619 0.542 78 HA HIS 11 HA HIS 11 0.407 -7.665 1.003 79 HB2 HIS 11 HB1 HIS 11 2.668 -5.613 0.935 80 HB3 HIS 11 HB2 HIS 11 2.851 -7.320 1.242 81 HD1 HIS 11 HD1 HIS 11 1.884 -8.949 -1.029 82 HD2 HIS 11 HD2 HIS 11 2.906 -4.844 -1.575 83 HE1 HIS 11 HE1 HIS 11 2.292 -8.462 -3.524 84 HA PRO 12 HA PRO 12 -0.287 -5.625 5.177 85 HB2 PRO 12 HB1 PRO 12 -2.313 -7.186 6.137 86 HB3 PRO 12 HB2 PRO 12 -2.554 -5.958 4.879 87 HG2 PRO 12 HG1 PRO 12 -2.159 -8.978 4.471 88 HG3 PRO 12 HG2 PRO 12 -3.462 -7.959 3.809 89 HD2 PRO 12 HD1 PRO 12 -1.174 -8.570 2.344 90 HD3 PRO 12 HD2 PRO 12 -1.995 -6.999 2.148 91 HN1 NH2 13 H NH2 13 2.204 -7.899 6.581 92 HN2 NH2 13 HN2 NH2 13 2.006 -6.525 5.370 Start of MODEL 3 1 H1 SER 1 H1 SER 1 1.162 5.991 6.894 2 H2 SER 1 H2 SER 1 -0.187 6.771 7.377 3 HA SER 1 HA SER 1 0.206 8.551 5.743 4 HB2 SER 1 HB1 SER 1 2.680 8.309 5.716 5 HB3 SER 1 HB2 SER 1 2.550 6.719 4.949 6 HG SER 1 HG SER 1 2.607 7.847 3.181 7 H ASP 2 H ASP 2 -1.736 8.055 4.910 8 HA ASP 2 HA ASP 2 -2.622 5.526 3.815 9 HB2 ASP 2 HB2 ASP 2 -3.647 8.398 3.300 10 HB3 ASP 2 HB1 ASP 2 -4.447 6.989 2.657 11 HD2 ASP 2 HD ASP 2 -5.814 5.999 5.639 12 H MET 3 H MET 3 -1.364 8.156 1.994 13 HA MET 3 HA MET 3 -1.575 6.811 -0.677 14 HB2 MET 3 HB1 MET 3 -0.376 8.691 -1.640 15 HB3 MET 3 HB2 MET 3 -1.665 9.256 -0.605 16 HG2 MET 3 HG2 MET 3 0.059 9.820 1.215 17 HG3 MET 3 HG1 MET 3 1.347 9.267 0.130 18 HE1 MET 3 HE1 MET 3 2.558 11.574 0.304 19 HE2 MET 3 HE2 MET 3 1.754 13.149 0.028 20 HE3 MET 3 HE3 MET 3 1.278 12.137 1.425 21 H THR 4 H THR 4 0.926 6.969 1.650 22 HA THR 4 HA THR 4 2.588 4.951 -0.017 23 HB THR 4 HB THR 4 4.639 5.553 1.185 24 HG1 THR 4 HG1 THR 4 4.728 7.378 2.437 25 HG21 THR 4 3HG2 THR 4 3.378 8.078 -0.052 26 HG22 THR 4 1HG2 THR 4 4.114 6.756 -0.978 27 HG23 THR 4 2HG2 THR 4 5.120 7.742 0.120 28 H THR 5 H THR 5 0.379 4.331 1.446 29 HA THR 5 HA THR 5 1.600 1.684 1.975 30 HB THR 5 HB THR 5 -0.009 1.035 3.819 31 HG1 THR 5 HG1 THR 5 0.159 3.841 4.266 32 HG21 THR 5 3HG2 THR 5 2.474 2.622 4.626 33 HG22 THR 5 1HG2 THR 5 2.433 0.936 4.066 34 HG23 THR 5 2HG2 THR 5 1.625 1.375 5.578 35 H VAL 6 H VAL 6 0.005 3.164 -0.106 36 HA VAL 6 HA VAL 6 -2.049 1.106 -0.744 37 HB VAL 6 HB VAL 6 -0.332 2.795 -2.664 38 HG11 VAL 6 1HG1 VAL 6 -2.923 1.214 -3.305 39 HG12 VAL 6 2HG1 VAL 6 -1.295 0.825 -3.901 40 HG13 VAL 6 3HG1 VAL 6 -2.083 2.320 -4.421 41 HG21 VAL 6 3HG2 VAL 6 -2.363 4.259 -2.937 42 HG22 VAL 6 1HG2 VAL 6 -3.255 3.286 -1.739 43 HG23 VAL 6 2HG2 VAL 6 -1.849 4.247 -1.246 44 H TRP 7 H TRP 7 1.329 1.073 -0.783 45 HA TRP 7 HA TRP 7 1.672 -1.683 -1.934 46 HB2 TRP 7 HB1 TRP 7 3.927 -1.565 -1.286 47 HB3 TRP 7 HB2 TRP 7 3.519 0.043 -1.817 48 HD1 TRP 7 HD TRP 7 3.447 2.015 0.162 49 HE1 TRP 7 HE1 TRP 7 4.565 2.282 2.493 50 HE3 TRP 7 HE3 TRP 7 4.018 -2.894 1.061 51 HZ2 TRP 7 HZ2 TRP 7 5.594 0.463 4.392 52 HZ3 TRP 7 HZ3 TRP 7 4.899 -3.624 3.256 53 HH2 TRP 7 HH TRP 7 5.666 -1.963 4.909 54 H GLY 8 H GLY 8 0.815 -0.581 1.176 55 HA2 GLY 8 HA2 GLY 8 1.204 -3.308 2.517 56 HA3 GLY 8 HA1 GLY 8 0.859 -1.876 3.429 57 H PHE 9 H PHE 9 -1.272 -1.180 1.584 58 HA PHE 9 HA PHE 9 -3.725 -2.689 2.352 59 HB2 PHE 9 HB1 PHE 9 -3.504 -0.369 1.217 60 HB3 PHE 9 HB2 PHE 9 -2.997 -1.127 -0.237 61 HD1 PHE 9 HD2 PHE 9 -5.940 -0.694 2.027 62 HD2 PHE 9 HD1 PHE 9 -4.576 -2.184 -1.771 63 HE1 PHE 9 HE2 PHE 9 -8.274 -0.909 1.261 64 HE2 PHE 9 HE1 PHE 9 -6.911 -2.392 -2.521 65 HZ PHE 9 HZ PHE 9 -8.761 -1.760 -1.009 66 H LEU 10 H LEU 10 -1.666 -2.878 -0.308 67 HA LEU 10 HA LEU 10 -2.583 -5.447 -1.565 68 HB2 LEU 10 HB1 LEU 10 -1.006 -3.335 -2.463 69 HB3 LEU 10 HB2 LEU 10 0.253 -4.369 -1.967 70 HG LEU 10 HG LEU 10 -0.108 -4.567 -4.338 71 HD11 LEU 10 1HD1 LEU 10 -0.394 -6.983 -4.713 72 HD12 LEU 10 2HD1 LEU 10 0.493 -6.735 -3.194 73 HD13 LEU 10 3HD1 LEU 10 -1.223 -7.188 -3.153 74 HD21 LEU 10 3HD2 LEU 10 -2.511 -3.825 -4.439 75 HD22 LEU 10 1HD2 LEU 10 -3.039 -5.419 -3.848 76 HD23 LEU 10 2HD2 LEU 10 -2.224 -5.277 -5.420 77 H HIS 11 H HIS 11 0.106 -4.690 0.471 78 HA HIS 11 HA HIS 11 0.562 -7.708 1.087 79 HB2 HIS 11 HB1 HIS 11 2.675 -5.502 1.103 80 HB3 HIS 11 HB2 HIS 11 2.963 -7.164 1.541 81 HD1 HIS 11 HD1 HIS 11 2.505 -9.050 -0.612 82 HD2 HIS 11 HD2 HIS 11 3.107 -4.896 -1.434 83 HE1 HIS 11 HE1 HIS 11 3.251 -8.720 -3.062 84 HA PRO 12 HA PRO 12 -0.508 -5.684 5.196 85 HB2 PRO 12 HB2 PRO 12 -2.465 -7.383 6.065 86 HB3 PRO 12 HB1 PRO 12 -2.726 -6.187 4.782 87 HG2 PRO 12 HG2 PRO 12 -2.087 -9.173 4.431 88 HG3 PRO 12 HG1 PRO 12 -3.424 -8.257 3.687 89 HD2 PRO 12 HD2 PRO 12 -1.024 -8.706 2.350 90 HD3 PRO 12 HD1 PRO 12 -1.941 -7.198 2.102 91 HN1 NH2 13 H NH2 13 2.057 -7.752 6.771 92 HN2 NH2 13 HN2 NH2 13 1.825 -6.404 5.537 Start of MODEL 4 1 H1 SER 1 H1 SER 1 -0.659 8.340 7.124 2 H2 SER 1 H2 SER 1 0.787 7.777 7.624 3 HA SER 1 HA SER 1 1.060 8.670 5.453 4 HB2 SER 1 HB1 SER 1 1.239 5.594 5.522 5 HB3 SER 1 HB2 SER 1 1.964 6.606 4.276 6 HG SER 1 HG SER 1 2.510 6.668 7.064 7 H ASP 2 H ASP 2 -1.060 5.820 4.954 8 HA ASP 2 HA ASP 2 -2.892 5.463 3.530 9 HB2 ASP 2 HB2 ASP 2 -3.256 8.498 3.212 10 HB3 ASP 2 HB1 ASP 2 -4.389 7.260 2.737 11 HD2 ASP 2 HD ASP 2 -2.819 8.685 5.292 12 H MET 3 H MET 3 -1.285 8.074 1.935 13 HA MET 3 HA MET 3 -1.506 6.811 -0.787 14 HB2 MET 3 HB1 MET 3 -0.237 8.685 -1.678 15 HB3 MET 3 HB2 MET 3 -1.573 9.239 -0.700 16 HG2 MET 3 HG2 MET 3 0.015 9.820 1.193 17 HG3 MET 3 HG1 MET 3 1.386 9.230 0.250 18 HE1 MET 3 HE1 MET 3 2.750 10.693 -1.287 19 HE2 MET 3 HE2 MET 3 1.554 10.158 -2.508 20 HE3 MET 3 HE3 MET 3 2.024 11.880 -2.411 21 H THR 4 H THR 4 0.994 7.070 1.539 22 HA THR 4 HA THR 4 2.666 4.933 0.038 23 HB THR 4 HB THR 4 4.638 5.588 1.435 24 HG1 THR 4 HG1 THR 4 4.509 7.639 2.471 25 HG21 THR 4 3HG2 THR 4 3.466 7.980 -0.119 26 HG22 THR 4 1HG2 THR 4 5.191 7.704 0.250 27 HG23 THR 4 2HG2 THR 4 4.313 6.607 -0.857 28 H THR 5 H THR 5 0.370 4.410 1.420 29 HA THR 5 HA THR 5 1.529 1.720 2.178 30 HB THR 5 HB THR 5 -0.758 2.552 3.847 31 HG1 THR 5 HG1 THR 5 1.883 3.358 4.170 32 HG21 THR 5 3HG2 THR 5 0.348 0.874 5.487 33 HG22 THR 5 1HG2 THR 5 -0.051 0.131 3.928 34 HG23 THR 5 2HG2 THR 5 1.626 0.599 4.285 35 H VAL 6 H VAL 6 -0.025 3.157 -0.103 36 HA VAL 6 HA VAL 6 -2.085 1.085 -0.728 37 HB VAL 6 HB VAL 6 -0.357 2.755 -2.652 38 HG11 VAL 6 3HG2 VAL 6 -2.089 2.246 -4.417 39 HG12 VAL 6 1HG2 VAL 6 -1.299 0.762 -3.869 40 HG13 VAL 6 2HG2 VAL 6 -2.933 1.152 -3.294 41 HG21 VAL 6 1HG1 VAL 6 -1.889 4.228 -1.279 42 HG22 VAL 6 2HG1 VAL 6 -2.397 4.200 -2.973 43 HG23 VAL 6 3HG1 VAL 6 -3.289 3.249 -1.758 44 H TRP 7 H TRP 7 1.266 1.062 -0.597 45 HA TRP 7 HA TRP 7 1.729 -1.629 -1.887 46 HB2 TRP 7 HB2 TRP 7 3.966 -1.442 -1.208 47 HB3 TRP 7 HB1 TRP 7 3.518 0.174 -1.672 48 HD1 TRP 7 HD TRP 7 3.187 2.017 0.519 49 HE1 TRP 7 HE1 TRP 7 4.334 2.187 2.853 50 HE3 TRP 7 HE3 TRP 7 4.159 -2.898 0.959 51 HZ2 TRP 7 HZ2 TRP 7 5.340 0.246 4.648 52 HZ3 TRP 7 HZ3 TRP 7 5.007 -3.756 3.119 53 HH2 TRP 7 HH TRP 7 5.580 -2.205 4.945 54 H GLY 8 H GLY 8 0.795 -0.611 1.229 55 HA2 GLY 8 HA2 GLY 8 1.226 -3.353 2.506 56 HA3 GLY 8 HA1 GLY 8 0.885 -1.963 3.456 57 H PHE 9 H PHE 9 -1.268 -1.197 1.662 58 HA PHE 9 HA PHE 9 -3.707 -2.725 2.416 59 HB2 PHE 9 HB1 PHE 9 -3.449 -0.365 1.300 60 HB3 PHE 9 HB2 PHE 9 -3.073 -1.141 -0.186 61 HD1 PHE 9 HD2 PHE 9 -5.807 -0.550 2.281 62 HD2 PHE 9 HD1 PHE 9 -4.820 -2.202 -1.565 63 HE1 PHE 9 HE2 PHE 9 -8.202 -0.671 1.707 64 HE2 PHE 9 HE1 PHE 9 -7.215 -2.315 -2.125 65 HZ PHE 9 HZ PHE 9 -8.908 -1.552 -0.492 66 H LEU 10 H LEU 10 -1.672 -2.874 -0.271 67 HA LEU 10 HA LEU 10 -2.624 -5.405 -1.584 68 HB2 LEU 10 HB1 LEU 10 -1.206 -3.355 -2.572 69 HB3 LEU 10 HB2 LEU 10 0.157 -4.105 -1.856 70 HG LEU 10 HG LEU 10 -0.231 -6.201 -3.259 71 HD11 LEU 10 3HD2 LEU 10 -2.681 -5.972 -3.785 72 HD12 LEU 10 1HD2 LEU 10 -2.383 -4.450 -4.661 73 HD13 LEU 10 2HD2 LEU 10 -1.747 -5.992 -5.286 74 HD21 LEU 10 1HD1 LEU 10 0.630 -5.156 -5.368 75 HD22 LEU 10 2HD1 LEU 10 0.094 -3.545 -4.825 76 HD23 LEU 10 3HD1 LEU 10 1.385 -4.408 -3.954 77 H HIS 11 H HIS 11 0.102 -4.673 0.387 78 HA HIS 11 HA HIS 11 0.564 -7.698 0.991 79 HB2 HIS 11 HB1 HIS 11 2.711 -5.533 0.973 80 HB3 HIS 11 HB2 HIS 11 2.975 -7.225 1.301 81 HD1 HIS 11 HD1 HIS 11 1.937 -8.857 -1.042 82 HD2 HIS 11 HD2 HIS 11 3.343 -4.848 -1.461 83 HE1 HIS 11 HE1 HIS 11 2.661 -8.420 -3.476 84 HA PRO 12 HA PRO 12 -0.308 -5.730 5.166 85 HB2 PRO 12 HB1 PRO 12 -2.261 -7.405 6.083 86 HB3 PRO 12 HB2 PRO 12 -2.550 -6.182 4.830 87 HG2 PRO 12 HG1 PRO 12 -1.985 -9.174 4.407 88 HG3 PRO 12 HG2 PRO 12 -3.332 -8.221 3.731 89 HD2 PRO 12 HD2 PRO 12 -0.994 -8.694 2.296 90 HD3 PRO 12 HD1 PRO 12 -1.894 -7.168 2.103 91 HN1 NH2 13 H NH2 13 2.025 -6.506 5.389 92 HN2 NH2 13 HN2 NH2 13 2.279 -7.878 6.592 Start of MODEL 5 1 H1 SER 1 H1 SER 1 -7.237 8.067 3.616 2 H2 SER 1 H2 SER 1 -8.688 7.404 3.259 3 HA SER 1 HA SER 1 -7.474 5.964 4.724 4 HB2 SER 1 HB2 SER 1 -9.118 5.010 3.131 5 HB3 SER 1 HB1 SER 1 -7.889 4.863 1.872 6 HG SER 1 HG SER 1 -6.708 3.485 3.381 7 H ASP 2 H ASP 2 -5.707 5.941 1.589 8 HA ASP 2 HA ASP 2 -3.078 5.997 3.012 9 HB2 ASP 2 HB2 ASP 2 -2.217 3.796 2.076 10 HB3 ASP 2 HB1 ASP 2 -3.254 3.765 3.447 11 HD2 ASP 2 HD ASP 2 -5.663 1.868 1.848 12 H MET 3 H MET 3 -1.358 6.168 1.864 13 HA MET 3 HA MET 3 -1.439 6.690 -1.125 14 HB2 MET 3 HB2 MET 3 -0.361 8.845 -1.101 15 HB3 MET 3 HB1 MET 3 -1.926 8.894 -0.331 16 HG2 MET 3 HG1 MET 3 -0.803 8.971 1.963 17 HG3 MET 3 HG2 MET 3 0.785 9.021 1.178 18 HE1 MET 3 HE1 MET 3 1.928 11.143 0.449 19 HE2 MET 3 HE2 MET 3 1.073 12.505 -0.336 20 HE3 MET 3 HE3 MET 3 1.029 10.879 -1.078 21 H THR 4 H THR 4 0.930 7.124 1.351 22 HA THR 4 HA THR 4 2.750 5.020 -0.008 23 HB THR 4 HB THR 4 4.599 5.856 1.468 24 HG1 THR 4 HG1 THR 4 4.201 7.831 2.588 25 HG21 THR 4 3HG2 THR 4 4.957 8.075 0.419 26 HG22 THR 4 1HG2 THR 4 3.226 8.196 0.000 27 HG23 THR 4 2HG2 THR 4 4.238 6.961 -0.779 28 H THR 5 H THR 5 0.418 4.439 1.570 29 HA THR 5 HA THR 5 1.680 1.747 2.169 30 HB THR 5 HB THR 5 -0.487 2.544 4.019 31 HG1 THR 5 HG1 THR 5 2.190 3.258 4.159 32 HG21 THR 5 3HG2 THR 5 0.676 0.769 5.510 33 HG22 THR 5 1HG2 THR 5 1.815 0.462 4.181 34 HG23 THR 5 2HG2 THR 5 0.081 0.109 3.977 35 H VAL 6 H VAL 6 0.139 3.176 -0.046 36 HA VAL 6 HA VAL 6 -2.002 1.176 -0.652 37 HB VAL 6 HB VAL 6 -0.219 2.835 -2.536 38 HG11 VAL 6 1HG1 VAL 6 -1.849 2.281 -4.387 39 HG12 VAL 6 2HG1 VAL 6 -2.708 1.154 -3.309 40 HG13 VAL 6 3HG1 VAL 6 -1.036 0.821 -3.807 41 HG21 VAL 6 3HG2 VAL 6 -1.911 4.215 -1.207 42 HG22 VAL 6 1HG2 VAL 6 -2.236 4.249 -2.944 43 HG23 VAL 6 2HG2 VAL 6 -3.225 3.233 -1.869 44 H TRP 7 H TRP 7 1.354 1.098 -0.528 45 HA TRP 7 HA TRP 7 1.728 -1.613 -1.819 46 HB2 TRP 7 HB2 TRP 7 3.967 -1.513 -1.231 47 HB3 TRP 7 HB1 TRP 7 3.577 0.136 -1.628 48 HD1 TRP 7 HD TRP 7 3.400 1.911 0.650 49 HE1 TRP 7 HE1 TRP 7 4.588 1.918 2.976 50 HE3 TRP 7 HE3 TRP 7 4.160 -3.054 0.831 51 HZ2 TRP 7 HZ2 TRP 7 5.513 -0.161 4.666 52 HZ3 TRP 7 HZ3 TRP 7 5.001 -4.061 2.934 53 HH2 TRP 7 HH TRP 7 5.659 -2.631 4.830 54 H GLY 8 H GLY 8 0.906 -0.582 1.324 55 HA2 GLY 8 HA2 GLY 8 1.261 -3.339 2.579 56 HA3 GLY 8 HA1 GLY 8 0.914 -1.955 3.536 57 H PHE 9 H PHE 9 -1.181 -1.116 1.757 58 HA PHE 9 HA PHE 9 -3.647 -2.615 2.470 59 HB2 PHE 9 HB1 PHE 9 -3.222 -0.167 1.418 60 HB3 PHE 9 HB2 PHE 9 -3.144 -0.957 -0.102 61 HD1 PHE 9 HD2 PHE 9 -5.367 -0.378 2.871 62 HD2 PHE 9 HD1 PHE 9 -5.206 -1.517 -1.272 63 HE1 PHE 9 HE2 PHE 9 -7.813 -0.100 2.692 64 HE2 PHE 9 HE1 PHE 9 -7.649 -1.244 -1.434 65 HZ PHE 9 HZ PHE 9 -8.952 -0.530 0.542 66 H LEU 10 H LEU 10 -1.595 -2.701 -0.222 67 HA LEU 10 HA LEU 10 -2.671 -5.151 -1.627 68 HB2 LEU 10 HB2 LEU 10 -0.083 -3.500 -1.896 69 HB3 LEU 10 HB1 LEU 10 -0.260 -4.961 -2.799 70 HG LEU 10 HG LEU 10 -2.219 -2.592 -3.051 71 HD11 LEU 10 3HD2 LEU 10 -1.009 -2.104 -5.203 72 HD12 LEU 10 1HD2 LEU 10 0.083 -1.967 -3.815 73 HD13 LEU 10 2HD2 LEU 10 0.161 -3.404 -4.862 74 HD21 LEU 10 1HD1 LEU 10 -2.924 -3.742 -5.199 75 HD22 LEU 10 2HD1 LEU 10 -1.854 -5.115 -4.826 76 HD23 LEU 10 3HD1 LEU 10 -3.261 -4.764 -3.795 77 H HIS 11 H HIS 11 0.015 -4.630 0.512 78 HA HIS 11 HA HIS 11 0.347 -7.697 0.846 79 HB2 HIS 11 HB2 HIS 11 2.638 -5.678 0.829 80 HB3 HIS 11 HB1 HIS 11 2.799 -7.397 1.074 81 HD1 HIS 11 HD1 HIS 11 1.781 -8.929 -1.243 82 HD2 HIS 11 HD2 HIS 11 2.866 -4.824 -1.654 83 HE1 HIS 11 HE1 HIS 11 2.174 -8.360 -3.723 84 HA PRO 12 HA PRO 12 -0.271 -5.803 5.102 85 HB2 PRO 12 HB2 PRO 12 -2.306 -7.374 6.028 86 HB3 PRO 12 HB1 PRO 12 -2.545 -6.097 4.820 87 HG2 PRO 12 HG1 PRO 12 -2.194 -9.105 4.295 88 HG3 PRO 12 HG2 PRO 12 -3.491 -8.045 3.685 89 HD2 PRO 12 HD1 PRO 12 -1.229 -8.630 2.173 90 HD3 PRO 12 HD2 PRO 12 -2.030 -7.043 2.045 91 HN1 NH2 13 H NH2 13 2.012 -6.738 5.236 92 HN2 NH2 13 HN2 NH2 13 2.206 -8.158 6.392 Start of MODEL 6 1 H1 SER 1 H1 SER 1 -8.974 5.213 3.126 2 H2 SER 1 H2 SER 1 -7.791 4.319 3.813 3 HA SER 1 HA SER 1 -7.417 7.023 2.631 4 HB2 SER 1 HB2 SER 1 -8.902 7.056 4.608 5 HB3 SER 1 HB1 SER 1 -7.750 6.100 5.555 6 HG SER 1 HG SER 1 -6.216 7.799 5.213 7 H ASP 2 H ASP 2 -5.706 5.631 1.518 8 HA ASP 2 HA ASP 2 -3.051 5.968 3.055 9 HB2 ASP 2 HB2 ASP 2 -3.630 3.604 1.191 10 HB3 ASP 2 HB1 ASP 2 -2.156 3.907 2.048 11 HD2 ASP 2 HD ASP 2 -3.270 2.862 5.121 12 H MET 3 H MET 3 -1.263 6.012 1.783 13 HA MET 3 HA MET 3 -1.350 6.814 -1.088 14 HB2 MET 3 HB2 MET 3 -0.228 8.951 -0.992 15 HB3 MET 3 HB1 MET 3 -1.781 9.007 -0.195 16 HG2 MET 3 HG2 MET 3 -0.584 8.930 2.088 17 HG3 MET 3 HG1 MET 3 0.970 9.049 1.223 18 HE1 MET 3 HE1 MET 3 0.525 12.649 2.645 19 HE2 MET 3 HE2 MET 3 0.035 11.115 3.423 20 HE3 MET 3 HE3 MET 3 1.586 11.214 2.529 21 H THR 4 H THR 4 1.074 7.162 1.344 22 HA THR 4 HA THR 4 2.778 4.993 -0.052 23 HB THR 4 HB THR 4 4.708 5.755 1.313 24 HG1 THR 4 HG1 THR 4 3.748 6.509 3.145 25 HG21 THR 4 3HG2 THR 4 5.058 7.981 0.310 26 HG22 THR 4 1HG2 THR 4 3.315 8.153 -0.018 27 HG23 THR 4 2HG2 THR 4 4.251 6.910 -0.877 28 H THR 5 H THR 5 0.475 4.481 1.605 29 HA THR 5 HA THR 5 1.664 1.737 2.123 30 HB THR 5 HB THR 5 -0.370 2.597 4.099 31 HG1 THR 5 HG1 THR 5 2.367 3.137 4.128 32 HG21 THR 5 3HG2 THR 5 0.112 0.143 4.015 33 HG22 THR 5 1HG2 THR 5 0.817 0.773 5.513 34 HG23 THR 5 2HG2 THR 5 1.865 0.436 4.120 35 H VAL 6 H VAL 6 0.064 3.208 -0.006 36 HA VAL 6 HA VAL 6 -2.103 1.176 -0.486 37 HB VAL 6 HB VAL 6 -0.519 2.883 -2.499 38 HG11 VAL 6 1HG1 VAL 6 -1.453 0.866 -3.682 39 HG12 VAL 6 2HG1 VAL 6 -3.068 1.192 -3.022 40 HG13 VAL 6 3HG1 VAL 6 -2.323 2.322 -4.179 41 HG21 VAL 6 3HG2 VAL 6 -2.035 4.291 -1.047 42 HG22 VAL 6 1HG2 VAL 6 -3.425 3.270 -1.469 43 HG23 VAL 6 2HG2 VAL 6 -2.621 4.258 -2.710 44 H TRP 7 H TRP 7 1.258 1.146 -0.524 45 HA TRP 7 HA TRP 7 1.604 -1.535 -1.869 46 HB2 TRP 7 HB1 TRP 7 3.856 -1.433 -1.351 47 HB3 TRP 7 HB2 TRP 7 3.456 0.231 -1.664 48 HD1 TRP 7 HD TRP 7 3.425 1.926 0.647 49 HE1 TRP 7 HE1 TRP 7 4.674 1.821 2.951 50 HE3 TRP 7 HE3 TRP 7 4.032 -3.065 0.662 51 HZ2 TRP 7 HZ2 TRP 7 5.564 -0.341 4.553 52 HZ3 TRP 7 HZ3 TRP 7 4.900 -4.166 2.709 53 HH2 TRP 7 HH TRP 7 5.647 -2.818 4.632 54 H GLY 8 H GLY 8 0.832 -0.551 1.300 55 HA2 GLY 8 HA2 GLY 8 1.217 -3.312 2.536 56 HA3 GLY 8 HA1 GLY 8 0.857 -1.930 3.505 57 H PHE 9 H PHE 9 -1.232 -1.125 1.654 58 HA PHE 9 HA PHE 9 -3.684 -2.656 2.338 59 HB2 PHE 9 HB1 PHE 9 -3.284 -0.245 1.175 60 HB3 PHE 9 HB2 PHE 9 -3.219 -1.115 -0.308 61 HD1 PHE 9 HD1 PHE 9 -5.288 -2.268 -1.202 62 HD2 PHE 9 HD2 PHE 9 -5.407 0.038 2.427 63 HE1 PHE 9 HE1 PHE 9 -7.744 -2.133 -1.358 64 HE2 PHE 9 HE2 PHE 9 -7.857 0.169 2.256 65 HZ PHE 9 HZ PHE 9 -9.031 -0.914 0.367 66 H LEU 10 H LEU 10 -1.589 -2.804 -0.333 67 HA LEU 10 HA LEU 10 -2.609 -5.359 -1.597 68 HB2 LEU 10 HB2 LEU 10 -0.192 -3.516 -2.116 69 HB3 LEU 10 HB1 LEU 10 -0.108 -5.139 -2.695 70 HG LEU 10 HG LEU 10 -2.163 -4.940 -4.052 71 HD11 LEU 10 1HD1 LEU 10 -2.153 -1.929 -3.332 72 HD12 LEU 10 2HD1 LEU 10 -3.397 -3.100 -2.842 73 HD13 LEU 10 3HD1 LEU 10 -3.177 -2.710 -4.557 74 HD21 LEU 10 3HD2 LEU 10 -1.119 -3.494 -5.819 75 HD22 LEU 10 1HD2 LEU 10 -0.030 -2.766 -4.613 76 HD23 LEU 10 2HD2 LEU 10 0.114 -4.491 -5.024 77 H HIS 11 H HIS 11 0.002 -4.672 0.574 78 HA HIS 11 HA HIS 11 0.478 -7.708 0.978 79 HB2 HIS 11 HB2 HIS 11 2.669 -5.576 0.953 80 HB3 HIS 11 HB1 HIS 11 2.913 -7.274 1.271 81 HD1 HIS 11 HD1 HIS 11 2.089 -8.961 -0.995 82 HD2 HIS 11 HD2 HIS 11 2.884 -4.807 -1.565 83 HE1 HIS 11 HE1 HIS 11 2.507 -8.471 -3.488 84 HA PRO 12 HA PRO 12 -0.347 -5.722 5.159 85 HB2 PRO 12 HB2 PRO 12 -2.342 -7.351 6.071 86 HB3 PRO 12 HB1 PRO 12 -2.599 -6.119 4.819 87 HG2 PRO 12 HG1 PRO 12 -2.106 -9.123 4.394 88 HG3 PRO 12 HG2 PRO 12 -3.428 -8.137 3.716 89 HD2 PRO 12 HD1 PRO 12 -1.098 -8.667 2.286 90 HD3 PRO 12 HD2 PRO 12 -1.962 -7.121 2.088 91 HN1 NH2 13 H NH2 13 1.967 -6.555 5.389 92 HN2 NH2 13 HN2 NH2 13 2.184 -7.935 6.588 Start of MODEL 7 1 H1 SER 1 H1 SER 1 -7.355 5.478 4.757 2 H2 SER 1 H2 SER 1 -8.501 6.653 4.774 3 HA SER 1 HA SER 1 -7.575 6.335 2.553 4 HB2 SER 1 HB2 SER 1 -7.358 8.704 2.033 5 HB3 SER 1 HB1 SER 1 -8.631 8.493 3.231 6 HG SER 1 HG SER 1 -5.956 8.993 4.034 7 H ASP 2 H ASP 2 -5.842 5.024 2.201 8 HA ASP 2 HA ASP 2 -3.071 5.817 3.071 9 HB2 ASP 2 HB1 ASP 2 -2.302 3.669 2.090 10 HB3 ASP 2 HB2 ASP 2 -3.398 3.585 3.403 11 HD2 ASP 2 HD ASP 2 -5.786 1.882 1.539 12 H MET 3 H MET 3 -1.396 5.990 1.894 13 HA MET 3 HA MET 3 -1.460 6.613 -1.066 14 HB2 MET 3 HB2 MET 3 -0.523 8.791 -1.050 15 HB3 MET 3 HB1 MET 3 -2.021 8.796 -0.159 16 HG2 MET 3 HG1 MET 3 0.808 8.991 1.092 17 HG3 MET 3 HG2 MET 3 -0.352 10.298 0.890 18 HE1 MET 3 HE1 MET 3 0.415 10.545 3.550 19 HE2 MET 3 HE2 MET 3 -0.088 9.368 4.799 20 HE3 MET 3 HE3 MET 3 1.176 8.922 3.614 21 H THR 4 H THR 4 0.874 7.065 1.437 22 HA THR 4 HA THR 4 2.784 5.056 0.062 23 HB THR 4 HB THR 4 4.551 5.877 1.653 24 HG1 THR 4 HG1 THR 4 4.044 7.769 2.864 25 HG21 THR 4 3HG2 THR 4 4.254 7.107 -0.533 26 HG22 THR 4 1HG2 THR 4 4.879 8.165 0.760 27 HG23 THR 4 2HG2 THR 4 3.166 8.259 0.270 28 H THR 5 H THR 5 0.426 4.368 1.598 29 HA THR 5 HA THR 5 1.680 1.724 2.013 30 HB THR 5 HB THR 5 -0.091 1.115 3.888 31 HG1 THR 5 HG1 THR 5 0.833 3.652 4.710 32 HG21 THR 5 3HG2 THR 5 2.294 0.547 3.995 33 HG22 THR 5 1HG2 THR 5 2.717 2.192 4.499 34 HG23 THR 5 2HG2 THR 5 1.733 1.145 5.563 35 H VAL 6 H VAL 6 0.221 3.201 -0.070 36 HA VAL 6 HA VAL 6 -1.926 1.237 -0.776 37 HB VAL 6 HB VAL 6 -0.124 2.991 -2.548 38 HG11 VAL 6 1HG1 VAL 6 -0.817 1.015 -3.939 39 HG12 VAL 6 2HG1 VAL 6 -2.518 1.262 -3.492 40 HG13 VAL 6 3HG1 VAL 6 -1.663 2.470 -4.482 41 HG21 VAL 6 3HG2 VAL 6 -2.166 4.360 -2.957 42 HG22 VAL 6 1HG2 VAL 6 -3.169 3.249 -1.993 43 HG23 VAL 6 2HG2 VAL 6 -1.926 4.231 -1.209 44 H TRP 7 H TRP 7 1.457 1.162 -0.726 45 HA TRP 7 HA TRP 7 1.775 -1.587 -1.912 46 HB2 TRP 7 HB1 TRP 7 4.014 -1.509 -1.313 47 HB3 TRP 7 HB2 TRP 7 3.647 0.150 -1.684 48 HD1 TRP 7 HD TRP 7 3.639 1.922 0.474 49 HE1 TRP 7 HE1 TRP 7 4.764 1.932 2.830 50 HE3 TRP 7 HE3 TRP 7 4.101 -3.075 0.843 51 HZ2 TRP 7 HZ2 TRP 7 5.637 -0.135 4.571 52 HZ3 TRP 7 HZ3 TRP 7 4.909 -4.058 2.969 53 HH2 TRP 7 HH TRP 7 5.658 -2.605 4.814 54 H GLY 8 H GLY 8 0.944 -0.528 1.224 55 HA2 GLY 8 HA2 GLY 8 1.253 -3.288 2.500 56 HA3 GLY 8 HA1 GLY 8 0.938 -1.872 3.440 57 H PHE 9 H PHE 9 -1.196 -1.086 1.666 58 HA PHE 9 HA PHE 9 -3.676 -2.512 2.464 59 HB2 PHE 9 HB1 PHE 9 -3.340 -0.167 1.385 60 HB3 PHE 9 HB2 PHE 9 -2.924 -0.914 -0.101 61 HD1 PHE 9 HD2 PHE 9 -5.754 -0.508 2.336 62 HD2 PHE 9 HD1 PHE 9 -4.623 -1.650 -1.653 63 HE1 PHE 9 HE2 PHE 9 -8.124 -0.495 1.649 64 HE2 PHE 9 HE1 PHE 9 -6.992 -1.633 -2.323 65 HZ PHE 9 HZ PHE 9 -8.742 -1.057 -0.677 66 H LEU 10 H LEU 10 -1.673 -2.732 -0.237 67 HA LEU 10 HA LEU 10 -2.754 -5.225 -1.531 68 HB2 LEU 10 HB1 LEU 10 -1.151 -3.147 -2.447 69 HB3 LEU 10 HB2 LEU 10 0.096 -4.218 -2.015 70 HG LEU 10 HG LEU 10 -0.352 -4.361 -4.376 71 HD11 LEU 10 3HD2 LEU 10 -1.505 -6.975 -3.213 72 HD12 LEU 10 1HD2 LEU 10 -0.718 -6.757 -4.793 73 HD13 LEU 10 2HD2 LEU 10 0.222 -6.570 -3.299 74 HD21 LEU 10 1HD1 LEU 10 -2.733 -3.548 -4.379 75 HD22 LEU 10 2HD1 LEU 10 -2.523 -4.987 -5.399 76 HD23 LEU 10 3HD1 LEU 10 -3.287 -5.137 -3.801 77 H HIS 11 H HIS 11 0.024 -4.598 0.431 78 HA HIS 11 HA HIS 11 0.416 -7.650 0.947 79 HB2 HIS 11 HB2 HIS 11 2.610 -5.554 0.966 80 HB3 HIS 11 HB1 HIS 11 2.828 -7.246 1.299 81 HD1 HIS 11 HD1 HIS 11 2.191 -8.984 -0.932 82 HD2 HIS 11 HD2 HIS 11 2.997 -4.831 -1.553 83 HE1 HIS 11 HE1 HIS 11 2.886 -8.564 -3.384 84 HA PRO 12 HA PRO 12 -0.777 -5.866 5.155 85 HB2 PRO 12 HB1 PRO 12 -1.282 -8.875 5.478 86 HB3 PRO 12 HB2 PRO 12 -2.215 -7.518 6.138 87 HG2 PRO 12 HG1 PRO 12 -3.104 -8.779 3.893 88 HG3 PRO 12 HG2 PRO 12 -3.155 -7.000 3.953 89 HD2 PRO 12 HD2 PRO 12 -1.101 -8.737 2.464 90 HD3 PRO 12 HD1 PRO 12 -1.896 -7.209 2.004 91 HN1 NH2 13 H NH2 13 1.511 -5.402 5.599 92 HN2 NH2 13 HN2 NH2 13 2.426 -6.557 6.686 Start of MODEL 8 1 H1 SER 1 H1 SER 1 0.026 10.542 3.352 2 H2 SER 1 H2 SER 1 1.428 9.702 3.330 3 HA SER 1 HA SER 1 0.988 8.622 5.386 4 HB2 SER 1 HB2 SER 1 -1.087 9.070 6.672 5 HB3 SER 1 HB1 SER 1 -0.032 10.474 6.586 6 HG SER 1 HG SER 1 -1.367 11.377 5.033 7 H ASP 2 H ASP 2 -2.251 9.008 4.058 8 HA ASP 2 HA ASP 2 -2.709 6.276 3.551 9 HB2 ASP 2 HB1 ASP 2 -3.939 8.703 2.093 10 HB3 ASP 2 HB2 ASP 2 -4.536 7.091 1.838 11 HD2 ASP 2 HD ASP 2 -5.209 5.967 3.612 12 H MET 3 H MET 3 -1.512 8.333 1.079 13 HA MET 3 HA MET 3 -1.416 6.315 -1.095 14 HB2 MET 3 HB1 MET 3 -0.158 7.900 -2.425 15 HB3 MET 3 HB2 MET 3 -1.501 8.683 -1.640 16 HG2 MET 3 HG2 MET 3 0.289 10.269 -1.501 17 HG3 MET 3 HG1 MET 3 0.221 9.605 0.136 18 HE1 MET 3 HE1 MET 3 2.700 11.145 -0.544 19 HE2 MET 3 HE2 MET 3 2.609 10.116 0.923 20 HE3 MET 3 HE3 MET 3 4.040 10.030 -0.144 21 H THR 4 H THR 4 0.875 7.029 1.320 22 HA THR 4 HA THR 4 2.894 4.990 0.182 23 HB THR 4 HB THR 4 3.798 7.274 0.861 24 HG1 THR 4 HG1 THR 4 4.674 5.041 2.366 25 HG21 THR 4 3HG2 THR 4 4.169 7.762 3.302 26 HG22 THR 4 1HG2 THR 4 3.166 6.357 3.758 27 HG23 THR 4 2HG2 THR 4 2.425 7.738 2.928 28 H THR 5 H THR 5 0.325 4.435 1.740 29 HA THR 5 HA THR 5 1.556 1.708 2.227 30 HB THR 5 HB THR 5 -0.508 2.471 4.204 31 HG1 THR 5 HG1 THR 5 2.087 3.294 4.161 32 HG21 THR 5 3HG2 THR 5 1.793 0.374 4.194 33 HG22 THR 5 1HG2 THR 5 0.058 0.016 4.041 34 HG23 THR 5 2HG2 THR 5 0.706 0.630 5.573 35 H VAL 6 H VAL 6 -0.093 3.225 0.203 36 HA VAL 6 HA VAL 6 -2.130 1.120 -0.467 37 HB VAL 6 HB VAL 6 -0.575 3.035 -2.304 38 HG11 VAL 6 3HG2 VAL 6 -1.253 1.056 -3.693 39 HG12 VAL 6 1HG2 VAL 6 -2.224 2.466 -4.132 40 HG13 VAL 6 2HG2 VAL 6 -2.928 1.183 -3.115 41 HG21 VAL 6 1HG1 VAL 6 -2.753 4.262 -2.529 42 HG22 VAL 6 2HG1 VAL 6 -3.568 3.085 -1.468 43 HG23 VAL 6 3HG1 VAL 6 -2.315 4.156 -0.817 44 H TRP 7 H TRP 7 1.238 1.189 -0.431 45 HA TRP 7 HA TRP 7 1.675 -1.435 -1.861 46 HB2 TRP 7 HB1 TRP 7 3.916 -1.310 -1.273 47 HB3 TRP 7 HB2 TRP 7 3.485 0.354 -1.545 48 HD1 TRP 7 HD TRP 7 3.340 1.971 0.785 49 HE1 TRP 7 HE1 TRP 7 4.493 1.854 3.136 50 HE3 TRP 7 HE3 TRP 7 4.160 -3.000 0.724 51 HZ2 TRP 7 HZ2 TRP 7 5.443 -0.289 4.710 52 HZ3 TRP 7 HZ3 TRP 7 5.002 -4.100 2.772 53 HH2 TRP 7 HH TRP 7 5.629 -2.762 4.745 54 H GLY 8 H GLY 8 0.821 -0.591 1.328 55 HA2 GLY 8 HA2 GLY 8 1.277 -3.391 2.443 56 HA3 GLY 8 HA1 GLY 8 0.943 -2.062 3.472 57 H PHE 9 H PHE 9 -1.246 -1.215 1.760 58 HA PHE 9 HA PHE 9 -3.668 -2.763 2.502 59 HB2 PHE 9 HB1 PHE 9 -3.414 -0.368 1.462 60 HB3 PHE 9 HB2 PHE 9 -3.083 -1.098 -0.058 61 HD1 PHE 9 HD1 PHE 9 -5.747 -0.558 2.495 62 HD2 PHE 9 HD2 PHE 9 -4.875 -2.095 -1.426 63 HE1 PHE 9 HE1 PHE 9 -8.156 -0.630 1.977 64 HE2 PHE 9 HE2 PHE 9 -7.284 -2.158 -1.931 65 HZ PHE 9 HZ PHE 9 -8.925 -1.428 -0.233 66 H LEU 10 H LEU 10 -1.695 -2.836 -0.233 67 HA LEU 10 HA LEU 10 -2.712 -5.324 -1.589 68 HB2 LEU 10 HB1 LEU 10 -1.337 -3.220 -2.569 69 HB3 LEU 10 HB2 LEU 10 0.051 -4.023 -1.975 70 HG LEU 10 HG LEU 10 -0.464 -6.052 -3.437 71 HD11 LEU 10 3HD2 LEU 10 -2.094 -5.723 -5.358 72 HD12 LEU 10 1HD2 LEU 10 -2.937 -5.749 -3.804 73 HD13 LEU 10 2HD2 LEU 10 -2.656 -4.198 -4.631 74 HD21 LEU 10 1HD1 LEU 10 -0.176 -3.337 -4.907 75 HD22 LEU 10 2HD1 LEU 10 1.146 -4.261 -4.152 76 HD23 LEU 10 3HD1 LEU 10 0.292 -4.932 -5.549 77 H HIS 11 H HIS 11 0.083 -4.627 0.294 78 HA HIS 11 HA HIS 11 0.616 -7.665 0.753 79 HB2 HIS 11 HB2 HIS 11 2.727 -5.463 0.744 80 HB3 HIS 11 HB1 HIS 11 3.031 -7.162 0.990 81 HD1 HIS 11 HD1 HIS 11 1.943 -8.719 -1.376 82 HD2 HIS 11 HD2 HIS 11 3.235 -4.661 -1.685 83 HE1 HIS 11 HE1 HIS 11 2.555 -8.165 -3.817 84 HA PRO 12 HA PRO 12 -0.121 -5.885 5.036 85 HB2 PRO 12 HB1 PRO 12 -2.014 -7.627 5.957 86 HB3 PRO 12 HB2 PRO 12 -2.368 -6.358 4.769 87 HG2 PRO 12 HG1 PRO 12 -1.777 -9.321 4.199 88 HG3 PRO 12 HG2 PRO 12 -3.162 -8.363 3.616 89 HD2 PRO 12 HD1 PRO 12 -0.876 -8.739 2.074 90 HD3 PRO 12 HD2 PRO 12 -1.805 -7.221 1.979 91 HN1 NH2 13 H NH2 13 2.549 -8.050 6.271 92 HN2 NH2 13 HN2 NH2 13 2.229 -6.633 5.137 Start of MODEL 9 1 H1 SER 1 H1 SER 1 2.091 5.922 4.082 2 H2 SER 1 H2 SER 1 2.322 7.510 4.407 3 HA SER 1 HA SER 1 0.760 5.616 6.081 4 HB2 SER 1 HB2 SER 1 1.283 8.634 6.455 5 HB3 SER 1 HB1 SER 1 0.113 7.689 7.380 6 HG SER 1 HG SER 1 2.845 6.946 7.157 7 H ASP 2 H ASP 2 -0.758 5.022 4.665 8 HA ASP 2 HA ASP 2 -2.828 5.120 3.541 9 HB2 ASP 2 HB1 ASP 2 -2.955 8.181 3.671 10 HB3 ASP 2 HB2 ASP 2 -4.223 7.087 3.187 11 HD2 ASP 2 HD ASP 2 -2.307 8.123 5.687 12 H MET 3 H MET 3 -1.155 7.856 2.223 13 HA MET 3 HA MET 3 -1.563 6.886 -0.608 14 HB2 MET 3 HB1 MET 3 -0.544 8.850 -1.447 15 HB3 MET 3 HB2 MET 3 -1.655 9.334 -0.194 16 HG2 MET 3 HG1 MET 3 1.430 9.231 0.080 17 HG3 MET 3 HG2 MET 3 0.465 10.683 -0.173 18 HE1 MET 3 HE1 MET 3 2.284 11.104 2.083 19 HE2 MET 3 HE2 MET 3 2.552 9.346 2.304 20 HE3 MET 3 HE3 MET 3 1.944 10.336 3.664 21 H THR 4 H THR 4 1.086 7.077 1.552 22 HA THR 4 HA THR 4 2.601 4.925 -0.098 23 HB THR 4 HB THR 4 4.703 5.468 1.042 24 HG1 THR 4 HG1 THR 4 3.958 6.330 2.956 25 HG21 THR 4 3HG2 THR 4 3.473 8.019 -0.161 26 HG22 THR 4 1HG2 THR 4 5.208 7.638 -0.027 27 HG23 THR 4 2HG2 THR 4 4.149 6.676 -1.106 28 H THR 5 H THR 5 0.429 4.421 1.288 29 HA THR 5 HA THR 5 1.522 1.741 2.170 30 HB THR 5 HB THR 5 -0.814 2.620 3.732 31 HG1 THR 5 HG1 THR 5 1.839 3.405 4.261 32 HG21 THR 5 3HG2 THR 5 0.004 0.248 3.961 33 HG22 THR 5 1HG2 THR 5 0.295 1.081 5.499 34 HG23 THR 5 2HG2 THR 5 1.638 0.809 4.364 35 H VAL 6 H VAL 6 -0.083 3.174 -0.168 36 HA VAL 6 HA VAL 6 -2.119 1.081 -0.730 37 HB VAL 6 HB VAL 6 -0.379 2.658 -2.721 38 HG11 VAL 6 1HG1 VAL 6 -2.990 1.081 -3.284 39 HG12 VAL 6 2HG1 VAL 6 -2.133 2.115 -4.452 40 HG13 VAL 6 3HG1 VAL 6 -1.369 0.638 -3.855 41 HG21 VAL 6 3HG2 VAL 6 -2.398 4.126 -3.076 42 HG22 VAL 6 1HG2 VAL 6 -3.294 3.237 -1.818 43 HG23 VAL 6 2HG2 VAL 6 -1.871 4.209 -1.392 44 H TRP 7 H TRP 7 1.237 1.033 -0.655 45 HA TRP 7 HA TRP 7 1.665 -1.704 -1.847 46 HB2 TRP 7 HB2 TRP 7 3.903 -1.519 -1.180 47 HB3 TRP 7 HB1 TRP 7 3.463 0.075 -1.724 48 HD1 TRP 7 HD TRP 7 3.128 2.018 0.403 49 HE1 TRP 7 HE1 TRP 7 4.323 2.293 2.709 50 HE3 TRP 7 HE3 TRP 7 4.084 -2.861 1.048 51 HZ2 TRP 7 HZ2 TRP 7 5.349 0.435 4.572 52 HZ3 TRP 7 HZ3 TRP 7 4.963 -3.631 3.232 53 HH2 TRP 7 HH TRP 7 5.575 -2.001 4.978 54 H GLY 8 H GLY 8 0.738 -0.603 1.238 55 HA2 GLY 8 HA2 GLY 8 1.183 -3.301 2.609 56 HA3 GLY 8 HA1 GLY 8 0.782 -1.883 3.507 57 H PHE 9 H PHE 9 -1.297 -1.177 1.644 58 HA PHE 9 HA PHE 9 -3.729 -2.756 2.325 59 HB2 PHE 9 HB2 PHE 9 -3.414 -0.355 1.170 60 HB3 PHE 9 HB1 PHE 9 -3.209 -1.203 -0.310 61 HD1 PHE 9 HD2 PHE 9 -5.648 -0.309 2.337 62 HD2 PHE 9 HD1 PHE 9 -5.136 -2.371 -1.402 63 HE1 PHE 9 HE2 PHE 9 -8.092 -0.355 2.018 64 HE2 PHE 9 HE1 PHE 9 -7.580 -2.408 -1.708 65 HZ PHE 9 HZ PHE 9 -9.060 -1.401 -0.002 66 H LEU 10 H LEU 10 -1.595 -2.867 -0.304 67 HA LEU 10 HA LEU 10 -2.506 -5.429 -1.616 68 HB2 LEU 10 HB2 LEU 10 0.057 -3.735 -1.883 69 HB3 LEU 10 HB1 LEU 10 -0.104 -5.222 -2.743 70 HG LEU 10 HG LEU 10 -2.083 -2.880 -3.097 71 HD11 LEU 10 1HD1 LEU 10 -0.833 -2.423 -5.234 72 HD12 LEU 10 2HD1 LEU 10 0.215 -2.219 -3.821 73 HD13 LEU 10 3HD1 LEU 10 0.359 -3.683 -4.826 74 HD21 LEU 10 3HD2 LEU 10 -3.064 -5.090 -3.811 75 HD22 LEU 10 1HD2 LEU 10 -2.721 -4.089 -5.229 76 HD23 LEU 10 2HD2 LEU 10 -1.631 -5.434 -4.807 77 H HIS 11 H HIS 11 0.100 -4.706 0.560 78 HA HIS 11 HA HIS 11 0.520 -7.739 1.069 79 HB2 HIS 11 HB1 HIS 11 2.731 -5.633 1.030 80 HB3 HIS 11 HB2 HIS 11 2.951 -7.329 1.371 81 HD1 HIS 11 HD1 HIS 11 2.127 -9.034 -0.883 82 HD2 HIS 11 HD2 HIS 11 2.973 -4.896 -1.495 83 HE1 HIS 11 HE1 HIS 11 2.567 -8.577 -3.380 84 HA PRO 12 HA PRO 12 -0.327 -5.674 5.204 85 HB2 PRO 12 HB2 PRO 12 -2.340 -7.272 6.130 86 HB3 PRO 12 HB1 PRO 12 -2.578 -6.063 4.853 87 HG2 PRO 12 HG1 PRO 12 -2.101 -9.077 4.487 88 HG3 PRO 12 HG2 PRO 12 -3.411 -8.096 3.781 89 HD2 PRO 12 HD2 PRO 12 -1.073 -8.666 2.380 90 HD3 PRO 12 HD1 PRO 12 -1.924 -7.118 2.148 91 HN1 NH2 13 H NH2 13 2.180 -7.873 6.694 92 HN2 NH2 13 HN2 NH2 13 1.980 -6.517 5.464 Start of MODEL 10 1 H1 SER 1 H1 SER 1 3.388 9.458 5.474 2 H2 SER 1 H2 SER 1 3.341 8.151 4.496 3 HA SER 1 HA SER 1 1.008 9.723 5.407 4 HB2 SER 1 HB1 SER 1 0.961 10.770 3.240 5 HB3 SER 1 HB2 SER 1 2.625 10.886 3.779 6 HG SER 1 HG SER 1 2.907 8.813 2.479 7 H ASP 2 H ASP 2 -1.003 9.182 4.568 8 HA ASP 2 HA ASP 2 -1.735 6.430 4.286 9 HB2 ASP 2 HB1 ASP 2 -3.213 8.976 3.331 10 HB3 ASP 2 HB2 ASP 2 -3.952 7.406 3.238 11 HD2 ASP 2 HD ASP 2 -4.262 6.300 5.068 12 H MET 3 H MET 3 -1.213 8.535 1.633 13 HA MET 3 HA MET 3 -1.669 6.553 -0.548 14 HB2 MET 3 HB2 MET 3 -0.585 8.089 -2.083 15 HB3 MET 3 HB1 MET 3 -1.733 8.943 -1.082 16 HG2 MET 3 HG2 MET 3 0.171 9.906 0.308 17 HG3 MET 3 HG1 MET 3 1.346 9.013 -0.652 18 HE1 MET 3 HE1 MET 3 1.577 10.845 -3.981 19 HE2 MET 3 HE2 MET 3 1.078 9.186 -3.541 20 HE3 MET 3 HE3 MET 3 2.460 9.955 -2.705 21 H THR 4 H THR 4 1.012 7.076 1.466 22 HA THR 4 HA THR 4 2.707 4.928 0.027 23 HB THR 4 HB THR 4 4.613 5.598 1.535 24 HG1 THR 4 HG1 THR 4 3.041 6.609 3.078 25 HG21 THR 4 3HG2 THR 4 3.512 7.970 -0.084 26 HG22 THR 4 1HG2 THR 4 5.207 7.716 0.420 27 HG23 THR 4 2HG2 THR 4 4.439 6.606 -0.751 28 H THR 5 H THR 5 0.354 4.423 1.492 29 HA THR 5 HA THR 5 1.526 1.713 2.191 30 HB THR 5 HB THR 5 -0.737 2.565 3.889 31 HG1 THR 5 HG1 THR 5 1.861 3.428 4.128 32 HG21 THR 5 3HG2 THR 5 0.357 0.853 5.503 33 HG22 THR 5 1HG2 THR 5 -0.071 0.125 3.943 34 HG23 THR 5 2HG2 THR 5 1.618 0.564 4.285 35 H VAL 6 H VAL 6 0.010 3.146 -0.082 36 HA VAL 6 HA VAL 6 -2.084 1.081 -0.701 37 HB VAL 6 HB VAL 6 -0.401 2.827 -2.595 38 HG11 VAL 6 3HG2 VAL 6 -2.085 2.274 -4.395 39 HG12 VAL 6 1HG2 VAL 6 -1.228 0.821 -3.869 40 HG13 VAL 6 2HG2 VAL 6 -2.886 1.112 -3.307 41 HG21 VAL 6 1HG1 VAL 6 -3.373 3.154 -1.754 42 HG22 VAL 6 2HG1 VAL 6 -2.033 4.177 -1.198 43 HG23 VAL 6 3HG1 VAL 6 -2.491 4.188 -2.906 44 H TRP 7 H TRP 7 1.264 1.079 -0.562 45 HA TRP 7 HA TRP 7 1.738 -1.601 -1.873 46 HB2 TRP 7 HB2 TRP 7 3.971 -1.425 -1.189 47 HB3 TRP 7 HB1 TRP 7 3.528 0.199 -1.633 48 HD1 TRP 7 HD TRP 7 3.213 2.015 0.572 49 HE1 TRP 7 HE1 TRP 7 4.339 2.147 2.921 50 HE3 TRP 7 HE3 TRP 7 4.152 -2.911 0.962 51 HZ2 TRP 7 HZ2 TRP 7 5.325 0.181 4.696 52 HZ3 TRP 7 HZ3 TRP 7 4.982 -3.801 3.116 53 HH2 TRP 7 HH TRP 7 5.552 -2.274 4.964 54 H GLY 8 H GLY 8 0.795 -0.608 1.248 55 HA2 GLY 8 HA2 GLY 8 1.222 -3.359 2.507 56 HA3 GLY 8 HA1 GLY 8 0.874 -1.977 3.465 57 H PHE 9 H PHE 9 -1.271 -1.204 1.664 58 HA PHE 9 HA PHE 9 -3.713 -2.735 2.402 59 HB2 PHE 9 HB2 PHE 9 -3.449 -0.373 1.293 60 HB3 PHE 9 HB1 PHE 9 -3.067 -1.145 -0.192 61 HD1 PHE 9 HD1 PHE 9 -5.813 -0.568 2.267 62 HD2 PHE 9 HD2 PHE 9 -4.808 -2.193 -1.585 63 HE1 PHE 9 HE1 PHE 9 -8.205 -0.685 1.683 64 HE2 PHE 9 HE2 PHE 9 -7.200 -2.302 -2.156 65 HZ PHE 9 HZ PHE 9 -8.900 -1.552 -0.526 66 H LEU 10 H LEU 10 -1.667 -2.879 -0.277 67 HA LEU 10 HA LEU 10 -2.617 -5.407 -1.596 68 HB2 LEU 10 HB1 LEU 10 -1.199 -3.348 -2.578 69 HB3 LEU 10 HB2 LEU 10 0.163 -4.108 -1.871 70 HG LEU 10 HG LEU 10 -0.237 -6.195 -3.282 71 HD11 LEU 10 3HD2 LEU 10 -2.387 -4.429 -4.669 72 HD12 LEU 10 1HD2 LEU 10 -1.759 -5.969 -5.304 73 HD13 LEU 10 2HD2 LEU 10 -2.689 -5.952 -3.800 74 HD21 LEU 10 1HD1 LEU 10 0.093 -3.533 -4.837 75 HD22 LEU 10 2HD1 LEU 10 1.384 -4.405 -3.974 76 HD23 LEU 10 3HD1 LEU 10 0.620 -5.143 -5.389 77 H HIS 11 H HIS 11 0.105 -4.672 0.379 78 HA HIS 11 HA HIS 11 0.579 -7.697 0.972 79 HB2 HIS 11 HB2 HIS 11 2.716 -5.521 0.965 80 HB3 HIS 11 HB1 HIS 11 2.989 -7.213 1.288 81 HD1 HIS 11 HD1 HIS 11 1.969 -8.847 -1.058 82 HD2 HIS 11 HD2 HIS 11 3.339 -4.823 -1.470 83 HE1 HIS 11 HE1 HIS 11 2.691 -8.398 -3.492 84 HA PRO 12 HA PRO 12 -0.307 -5.748 5.152 85 HB2 PRO 12 HB2 PRO 12 -2.254 -7.435 6.061 86 HB3 PRO 12 HB1 PRO 12 -2.546 -6.208 4.813 87 HG2 PRO 12 HG2 PRO 12 -1.968 -9.195 4.379 88 HG3 PRO 12 HG1 PRO 12 -3.317 -8.246 3.705 89 HD2 PRO 12 HD2 PRO 12 -0.977 -8.704 2.271 90 HD3 PRO 12 HD1 PRO 12 -1.882 -7.182 2.082 91 HN1 NH2 13 H NH2 13 2.029 -6.515 5.378 92 HN2 NH2 13 HN2 NH2 13 2.287 -7.891 6.575 Start of MODEL 11 1 H1 SER 1 H1 SER 1 -9.036 5.663 2.173 2 H2 SER 1 H2 SER 1 -7.829 6.761 2.060 3 HA SER 1 HA SER 1 -7.738 5.670 4.178 4 HB2 SER 1 HB1 SER 1 -8.910 3.581 3.362 5 HB3 SER 1 HB2 SER 1 -7.432 3.073 2.535 6 HG SER 1 HG SER 1 -6.524 3.566 4.851 7 H ASP 2 H ASP 2 -5.645 5.044 1.379 8 HA ASP 2 HA ASP 2 -3.177 5.696 3.087 9 HB2 ASP 2 HB1 ASP 2 -3.272 3.189 1.314 10 HB3 ASP 2 HB2 ASP 2 -1.901 3.801 2.180 11 HD2 ASP 2 HD ASP 2 -4.546 1.643 4.154 12 H MET 3 H MET 3 -1.321 5.936 1.879 13 HA MET 3 HA MET 3 -1.474 6.712 -1.025 14 HB2 MET 3 HB2 MET 3 -0.453 8.892 -0.877 15 HB3 MET 3 HB1 MET 3 -1.996 8.855 -0.060 16 HG2 MET 3 HG2 MET 3 -0.762 8.766 2.206 17 HG3 MET 3 HG1 MET 3 0.771 8.979 1.323 18 HE1 MET 3 HE1 MET 3 -0.214 10.938 3.595 19 HE2 MET 3 HE2 MET 3 1.314 11.132 2.679 20 HE3 MET 3 HE3 MET 3 0.192 12.515 2.854 21 H THR 4 H THR 4 0.953 7.085 1.400 22 HA THR 4 HA THR 4 2.741 5.029 -0.068 23 HB THR 4 HB THR 4 4.631 5.828 1.337 24 HG1 THR 4 HG1 THR 4 3.566 6.404 3.196 25 HG21 THR 4 3HG2 THR 4 4.906 8.125 0.496 26 HG22 THR 4 1HG2 THR 4 4.166 7.109 -0.777 27 HG23 THR 4 2HG2 THR 4 3.166 8.256 0.147 28 H THR 5 H THR 5 0.443 4.388 1.620 29 HA THR 5 HA THR 5 1.722 1.723 2.000 30 HB THR 5 HB THR 5 0.115 1.101 3.940 31 HG1 THR 5 HG1 THR 5 -0.810 2.885 4.657 32 HG21 THR 5 3HG2 THR 5 2.536 0.745 4.007 33 HG22 THR 5 1HG2 THR 5 2.810 2.433 4.491 34 HG23 THR 5 2HG2 THR 5 1.939 1.315 5.574 35 H VAL 6 H VAL 6 0.181 3.175 -0.055 36 HA VAL 6 HA VAL 6 -1.988 1.182 -0.609 37 HB VAL 6 HB VAL 6 -0.312 2.879 -2.548 38 HG11 VAL 6 1HG1 VAL 6 -1.140 0.858 -3.801 39 HG12 VAL 6 2HG1 VAL 6 -2.004 2.305 -4.333 40 HG13 VAL 6 3HG1 VAL 6 -2.796 1.150 -3.233 41 HG21 VAL 6 3HG2 VAL 6 -3.286 3.198 -1.694 42 HG22 VAL 6 1HG2 VAL 6 -1.946 4.228 -1.156 43 HG23 VAL 6 2HG2 VAL 6 -2.414 4.227 -2.856 44 H TRP 7 H TRP 7 1.394 1.131 -0.704 45 HA TRP 7 HA TRP 7 1.688 -1.638 -1.855 46 HB2 TRP 7 HB1 TRP 7 3.940 -1.559 -1.311 47 HB3 TRP 7 HB2 TRP 7 3.559 0.084 -1.742 48 HD1 TRP 7 HD TRP 7 3.642 1.950 0.328 49 HE1 TRP 7 HE1 TRP 7 4.848 2.060 2.638 50 HE3 TRP 7 HE3 TRP 7 4.094 -3.024 0.925 51 HZ2 TRP 7 HZ2 TRP 7 5.816 0.084 4.427 52 HZ3 TRP 7 HZ3 TRP 7 5.002 -3.909 3.054 53 HH2 TRP 7 HH TRP 7 5.844 -2.372 4.789 54 H GLY 8 H GLY 8 0.849 -0.539 1.251 55 HA2 GLY 8 HA2 GLY 8 1.208 -3.267 2.594 56 HA3 GLY 8 HA1 GLY 8 0.842 -1.836 3.500 57 H PHE 9 H PHE 9 -1.223 -1.071 1.671 58 HA PHE 9 HA PHE 9 -3.694 -2.569 2.388 59 HB2 PHE 9 HB1 PHE 9 -3.296 -0.159 1.265 60 HB3 PHE 9 HB2 PHE 9 -3.165 -0.993 -0.231 61 HD1 PHE 9 HD2 PHE 9 -5.487 -0.052 2.510 62 HD2 PHE 9 HD1 PHE 9 -5.179 -1.996 -1.312 63 HE1 PHE 9 HE2 PHE 9 -7.927 0.101 2.232 64 HE2 PHE 9 HE1 PHE 9 -7.625 -1.846 -1.574 65 HZ PHE 9 HZ PHE 9 -8.999 -0.796 0.192 66 H LEU 10 H LEU 10 -1.602 -2.722 -0.269 67 HA LEU 10 HA LEU 10 -2.639 -5.225 -1.611 68 HB2 LEU 10 HB2 LEU 10 -0.041 -3.591 -1.908 69 HB3 LEU 10 HB1 LEU 10 -0.250 -5.062 -2.785 70 HG LEU 10 HG LEU 10 -2.178 -2.667 -3.063 71 HD11 LEU 10 1HD1 LEU 10 0.124 -2.054 -3.823 72 HD12 LEU 10 2HD1 LEU 10 -0.960 -2.204 -5.218 73 HD13 LEU 10 3HD1 LEU 10 0.207 -3.503 -4.856 74 HD21 LEU 10 3HD2 LEU 10 -2.889 -3.824 -5.201 75 HD22 LEU 10 1HD2 LEU 10 -1.826 -5.202 -4.823 76 HD23 LEU 10 2HD2 LEU 10 -3.230 -4.839 -3.792 77 H HIS 11 H HIS 11 0.029 -4.608 0.525 78 HA HIS 11 HA HIS 11 0.383 -7.660 0.967 79 HB2 HIS 11 HB1 HIS 11 2.654 -5.620 0.914 80 HB3 HIS 11 HB2 HIS 11 2.829 -7.330 1.210 81 HD1 HIS 11 HD1 HIS 11 1.855 -8.938 -1.073 82 HD2 HIS 11 HD2 HIS 11 2.896 -4.833 -1.590 83 HE1 HIS 11 HE1 HIS 11 2.267 -8.434 -3.564 84 HA PRO 12 HA PRO 12 -0.302 -5.646 5.157 85 HB2 PRO 12 HB1 PRO 12 -2.338 -7.203 6.104 86 HB3 PRO 12 HB2 PRO 12 -2.571 -5.964 4.855 87 HG2 PRO 12 HG2 PRO 12 -2.192 -8.983 4.425 88 HG3 PRO 12 HG1 PRO 12 -3.489 -7.952 3.769 89 HD2 PRO 12 HD2 PRO 12 -1.204 -8.565 2.301 90 HD3 PRO 12 HD1 PRO 12 -2.015 -6.989 2.117 91 HN1 NH2 13 H NH2 13 1.986 -6.560 5.344 92 HN2 NH2 13 HN2 NH2 13 2.175 -7.944 6.545 Start of MODEL 12 1 H1 SER 1 H1 SER 1 -0.148 8.332 7.070 2 H2 SER 1 H2 SER 1 1.150 7.573 7.713 3 HA SER 1 HA SER 1 1.627 8.123 5.460 4 HB2 SER 1 HB2 SER 1 2.599 6.076 6.504 5 HB3 SER 1 HB1 SER 1 1.250 5.101 5.919 6 HG SER 1 HG SER 1 2.936 4.966 4.441 7 H ASP 2 H ASP 2 -1.035 5.734 5.324 8 HA ASP 2 HA ASP 2 -2.733 5.359 3.728 9 HB2 ASP 2 HB1 ASP 2 -2.809 8.429 3.758 10 HB3 ASP 2 HB2 ASP 2 -4.059 7.427 3.041 11 HD2 ASP 2 HD ASP 2 -5.327 6.327 6.055 12 H MET 3 H MET 3 -1.212 7.961 2.048 13 HA MET 3 HA MET 3 -1.620 6.675 -0.650 14 HB2 MET 3 HB2 MET 3 -0.492 8.576 -1.649 15 HB3 MET 3 HB1 MET 3 -1.744 9.110 -0.552 16 HG2 MET 3 HG1 MET 3 0.051 9.683 1.196 17 HG3 MET 3 HG2 MET 3 1.299 9.181 0.040 18 HE1 MET 3 HE1 MET 3 1.596 13.073 -0.007 19 HE2 MET 3 HE2 MET 3 2.447 11.515 0.217 20 HE3 MET 3 HE3 MET 3 1.198 12.030 1.393 21 H THR 4 H THR 4 1.015 7.051 1.496 22 HA THR 4 HA THR 4 2.684 4.952 -0.065 23 HB THR 4 HB THR 4 4.655 5.645 1.378 24 HG1 THR 4 HG1 THR 4 3.251 6.674 3.031 25 HG21 THR 4 3HG2 THR 4 3.442 7.979 -0.218 26 HG22 THR 4 1HG2 THR 4 4.373 6.633 -0.915 27 HG23 THR 4 2HG2 THR 4 5.155 7.772 0.219 28 H THR 5 H THR 5 0.408 4.374 1.399 29 HA THR 5 HA THR 5 1.569 1.716 2.027 30 HB THR 5 HB THR 5 -0.241 1.356 3.935 31 HG1 THR 5 HG1 THR 5 0.450 4.054 4.017 32 HG21 THR 5 3HG2 THR 5 2.609 2.335 4.513 33 HG22 THR 5 1HG2 THR 5 2.126 0.683 4.093 34 HG23 THR 5 2HG2 THR 5 1.559 1.399 5.610 35 H VAL 6 H VAL 6 0.044 3.147 -0.104 36 HA VAL 6 HA VAL 6 -2.058 1.115 -0.690 37 HB VAL 6 HB VAL 6 -0.335 2.773 -2.625 38 HG11 VAL 6 3HG2 VAL 6 -2.046 2.240 -4.404 39 HG12 VAL 6 1HG2 VAL 6 -1.239 0.767 -3.850 40 HG13 VAL 6 2HG2 VAL 6 -2.883 1.132 -3.287 41 HG21 VAL 6 1HG1 VAL 6 -3.288 3.217 -1.769 42 HG22 VAL 6 2HG1 VAL 6 -1.912 4.202 -1.238 43 HG23 VAL 6 3HG1 VAL 6 -2.379 4.200 -2.944 44 H TRP 7 H TRP 7 1.328 1.072 -0.774 45 HA TRP 7 HA TRP 7 1.655 -1.710 -1.865 46 HB2 TRP 7 HB1 TRP 7 3.901 -1.599 -1.237 47 HB3 TRP 7 HB2 TRP 7 3.511 0.016 -1.759 48 HD1 TRP 7 HD TRP 7 3.360 1.958 0.311 49 HE1 TRP 7 HE1 TRP 7 4.527 2.191 2.628 50 HE3 TRP 7 HE3 TRP 7 4.068 -2.959 1.018 51 HZ2 TRP 7 HZ2 TRP 7 5.495 0.307 4.505 52 HZ3 TRP 7 HZ3 TRP 7 4.908 -3.748 3.210 53 HH2 TRP 7 HH TRP 7 5.605 -2.133 4.936 54 H GLY 8 H GLY 8 0.736 -0.585 1.208 55 HA2 GLY 8 HA2 GLY 8 1.168 -3.270 2.616 56 HA3 GLY 8 HA1 GLY 8 0.747 -1.832 3.485 57 H PHE 9 H PHE 9 -1.319 -1.141 1.657 58 HA PHE 9 HA PHE 9 -3.749 -2.710 2.329 59 HB2 PHE 9 HB2 PHE 9 -3.419 -0.315 1.170 60 HB3 PHE 9 HB1 PHE 9 -3.223 -1.165 -0.310 61 HD1 PHE 9 HD1 PHE 9 -5.648 -0.245 2.339 62 HD2 PHE 9 HD2 PHE 9 -5.162 -2.322 -1.395 63 HE1 PHE 9 HE1 PHE 9 -8.092 -0.267 2.024 64 HE2 PHE 9 HE2 PHE 9 -7.608 -2.335 -1.697 65 HZ PHE 9 HZ PHE 9 -9.074 -1.310 0.009 66 H LEU 10 H LEU 10 -1.616 -2.847 -0.294 67 HA LEU 10 HA LEU 10 -2.554 -5.409 -1.599 68 HB2 LEU 10 HB2 LEU 10 0.015 -3.729 -1.895 69 HB3 LEU 10 HB1 LEU 10 -0.179 -5.211 -2.760 70 HG LEU 10 HG LEU 10 -2.126 -2.835 -3.071 71 HD11 LEU 10 3HD2 LEU 10 0.278 -3.666 -4.840 72 HD12 LEU 10 1HD2 LEU 10 -0.900 -2.386 -5.226 73 HD13 LEU 10 2HD2 LEU 10 0.171 -2.206 -3.826 74 HD21 LEU 10 1HD1 LEU 10 -1.743 -5.385 -4.802 75 HD22 LEU 10 2HD1 LEU 10 -3.154 -5.024 -3.781 76 HD23 LEU 10 3HD1 LEU 10 -2.816 -4.021 -5.200 77 H HIS 11 H HIS 11 0.083 -4.673 0.541 78 HA HIS 11 HA HIS 11 0.494 -7.701 1.087 79 HB2 HIS 11 HB1 HIS 11 2.756 -5.683 0.921 80 HB3 HIS 11 HB2 HIS 11 2.924 -7.392 1.208 81 HD1 HIS 11 HD1 HIS 11 1.797 -8.954 -1.071 82 HD2 HIS 11 HD2 HIS 11 2.985 -4.893 -1.571 83 HE1 HIS 11 HE1 HIS 11 2.172 -8.446 -3.565 84 HA PRO 12 HA PRO 12 -0.515 -5.582 5.189 85 HB2 PRO 12 HB1 PRO 12 -1.069 -8.560 5.722 86 HB3 PRO 12 HB2 PRO 12 -1.937 -7.146 6.359 87 HG2 PRO 12 HG1 PRO 12 -2.975 -8.473 4.217 88 HG3 PRO 12 HG2 PRO 12 -2.965 -6.694 4.203 89 HD2 PRO 12 HD1 PRO 12 -1.082 -8.559 2.665 90 HD3 PRO 12 HD2 PRO 12 -1.804 -6.994 2.207 91 HN1 NH2 13 H NH2 13 2.697 -7.794 6.381 92 HN2 NH2 13 HN2 NH2 13 1.775 -8.306 4.873 Start of MODEL 13 1 H1 SER 1 H1 SER 1 -6.596 6.017 5.425 2 H2 SER 1 H2 SER 1 -6.881 7.628 5.473 3 HA SER 1 HA SER 1 -7.292 6.015 3.031 4 HB2 SER 1 HB1 SER 1 -7.445 8.148 1.867 5 HB3 SER 1 HB2 SER 1 -8.601 8.143 3.194 6 HG SER 1 HG SER 1 -5.970 9.180 3.514 7 H ASP 2 H ASP 2 -5.417 4.899 2.851 8 HA ASP 2 HA ASP 2 -2.738 6.124 3.365 9 HB2 ASP 2 HB2 ASP 2 -1.777 3.941 2.547 10 HB3 ASP 2 HB1 ASP 2 -2.714 3.971 3.972 11 HD2 ASP 2 HD ASP 2 -3.728 3.900 0.682 12 H MET 3 H MET 3 -1.229 6.545 2.136 13 HA MET 3 HA MET 3 -1.505 6.738 -0.916 14 HB2 MET 3 HB1 MET 3 -0.371 8.851 -1.087 15 HB3 MET 3 HB2 MET 3 -1.856 8.994 -0.183 16 HG2 MET 3 HG1 MET 3 -0.537 9.146 1.992 17 HG3 MET 3 HG2 MET 3 0.980 9.074 1.078 18 HE1 MET 3 HE1 MET 3 1.302 12.455 -0.645 19 HE2 MET 3 HE2 MET 3 2.155 11.099 0.149 20 HE3 MET 3 HE3 MET 3 1.126 10.797 -1.287 21 H THR 4 H THR 4 1.020 7.115 1.412 22 HA THR 4 HA THR 4 2.729 4.992 -0.059 23 HB THR 4 HB THR 4 4.653 5.750 1.369 24 HG1 THR 4 HG1 THR 4 4.362 7.743 2.488 25 HG21 THR 4 3HG2 THR 4 4.281 6.855 -0.870 26 HG22 THR 4 1HG2 THR 4 5.063 7.951 0.301 27 HG23 THR 4 2HG2 THR 4 3.327 8.129 -0.079 28 H THR 5 H THR 5 0.459 4.413 1.481 29 HA THR 5 HA THR 5 1.648 1.737 2.030 30 HB THR 5 HB THR 5 -0.239 1.430 3.955 31 HG1 THR 5 HG1 THR 5 1.127 3.785 4.667 32 HG21 THR 5 3HG2 THR 5 2.058 0.507 4.030 33 HG22 THR 5 1HG2 THR 5 2.725 2.093 4.443 34 HG23 THR 5 2HG2 THR 5 1.632 1.253 5.579 35 H VAL 6 H VAL 6 0.125 3.165 -0.107 36 HA VAL 6 HA VAL 6 -2.022 1.157 -0.660 37 HB VAL 6 HB VAL 6 -0.309 2.791 -2.624 38 HG11 VAL 6 3HG2 VAL 6 -2.022 2.220 -4.394 39 HG12 VAL 6 1HG2 VAL 6 -2.844 1.118 -3.261 40 HG13 VAL 6 2HG2 VAL 6 -1.199 0.763 -3.826 41 HG21 VAL 6 1HG1 VAL 6 -1.893 4.230 -1.276 42 HG22 VAL 6 2HG1 VAL 6 -2.378 4.184 -2.973 43 HG23 VAL 6 3HG1 VAL 6 -3.266 3.217 -1.769 44 H TRP 7 H TRP 7 1.363 1.105 -0.740 45 HA TRP 7 HA TRP 7 1.672 -1.672 -1.861 46 HB2 TRP 7 HB1 TRP 7 3.922 -1.571 -1.300 47 HB3 TRP 7 HB2 TRP 7 3.534 0.065 -1.755 48 HD1 TRP 7 HD TRP 7 3.434 1.930 0.395 49 HE1 TRP 7 HE1 TRP 7 4.626 2.060 2.705 50 HE3 TRP 7 HE3 TRP 7 4.161 -3.019 0.865 51 HZ2 TRP 7 HZ2 TRP 7 5.627 0.088 4.482 52 HZ3 TRP 7 HZ3 TRP 7 5.046 -3.907 3.004 53 HH2 TRP 7 HH TRP 7 5.761 -2.370 4.794 54 H GLY 8 H GLY 8 0.793 -0.558 1.228 55 HA2 GLY 8 HA2 GLY 8 1.195 -3.258 2.609 56 HA3 GLY 8 HA1 GLY 8 0.799 -1.822 3.494 57 H PHE 9 H PHE 9 -1.273 -1.083 1.690 58 HA PHE 9 HA PHE 9 -3.717 -2.620 2.365 59 HB2 PHE 9 HB1 PHE 9 -3.348 -0.220 1.228 60 HB3 PHE 9 HB2 PHE 9 -3.186 -1.058 -0.264 61 HD1 PHE 9 HD1 PHE 9 -5.170 -2.202 -1.313 62 HD2 PHE 9 HD2 PHE 9 -5.551 -0.053 2.392 63 HE1 PHE 9 HE1 PHE 9 -7.618 -2.136 -1.594 64 HE2 PHE 9 HE2 PHE 9 -7.996 0.004 2.100 65 HZ PHE 9 HZ PHE 9 -9.033 -1.034 0.108 66 H LEU 10 H LEU 10 -1.606 -2.772 -0.274 67 HA LEU 10 HA LEU 10 -2.601 -5.300 -1.603 68 HB2 LEU 10 HB2 LEU 10 -0.013 -3.651 -1.900 69 HB3 LEU 10 HB1 LEU 10 -0.217 -5.127 -2.769 70 HG LEU 10 HG LEU 10 -2.150 -2.739 -3.068 71 HD11 LEU 10 3HD2 LEU 10 0.149 -2.122 -3.824 72 HD12 LEU 10 1HD2 LEU 10 0.242 -3.577 -4.848 73 HD13 LEU 10 2HD2 LEU 10 -0.929 -2.287 -5.221 74 HD21 LEU 10 1HD1 LEU 10 -2.852 -3.912 -5.200 75 HD22 LEU 10 2HD1 LEU 10 -3.193 -4.919 -3.785 76 HD23 LEU 10 3HD1 LEU 10 -1.787 -5.284 -4.810 77 H HIS 11 H HIS 11 0.051 -4.635 0.538 78 HA HIS 11 HA HIS 11 0.438 -7.679 1.007 79 HB2 HIS 11 HB2 HIS 11 2.686 -5.613 0.948 80 HB3 HIS 11 HB1 HIS 11 2.879 -7.319 1.255 81 HD1 HIS 11 HD1 HIS 11 1.925 -8.952 -1.021 82 HD2 HIS 11 HD2 HIS 11 2.934 -4.841 -1.559 83 HE1 HIS 11 HE1 HIS 11 2.342 -8.459 -3.515 84 HA PRO 12 HA PRO 12 -0.283 -5.644 5.180 85 HB2 PRO 12 HB1 PRO 12 -2.303 -7.219 6.133 86 HB3 PRO 12 HB2 PRO 12 -2.548 -5.992 4.875 87 HG2 PRO 12 HG2 PRO 12 -2.130 -9.009 4.467 88 HG3 PRO 12 HG1 PRO 12 -3.438 -7.999 3.800 89 HD2 PRO 12 HD1 PRO 12 -1.142 -8.594 2.342 90 HD3 PRO 12 HD2 PRO 12 -1.972 -7.029 2.145 91 HN1 NH2 13 H NH2 13 2.218 -7.901 6.591 92 HN2 NH2 13 HN2 NH2 13 2.015 -6.529 5.378 Start of MODEL 14 1 H1 SER 1 H1 SER 1 1.659 5.477 4.418 2 H2 SER 1 H2 SER 1 2.094 6.852 5.169 3 HA SER 1 HA SER 1 -0.094 5.190 6.226 4 HB2 SER 1 HB1 SER 1 1.036 6.921 7.707 5 HB3 SER 1 HB2 SER 1 0.555 8.182 6.569 6 HG SER 1 HG SER 1 -1.137 6.439 8.069 7 H ASP 2 H ASP 2 -1.610 4.808 4.807 8 HA ASP 2 HA ASP 2 -3.289 5.017 3.201 9 HB2 ASP 2 HB1 ASP 2 -3.099 8.049 3.651 10 HB3 ASP 2 HB2 ASP 2 -4.346 7.256 2.705 11 HD2 ASP 2 HD ASP 2 -4.817 7.588 6.522 12 H MET 3 H MET 3 -1.554 7.750 2.029 13 HA MET 3 HA MET 3 -1.596 6.743 -0.800 14 HB2 MET 3 HB1 MET 3 -1.656 9.202 -0.193 15 HB3 MET 3 HB2 MET 3 0.009 9.099 0.363 16 HG2 MET 3 HG1 MET 3 0.740 8.481 -2.007 17 HG3 MET 3 HG2 MET 3 -0.950 8.571 -2.541 18 HE1 MET 3 HE1 MET 3 1.447 10.221 -3.830 19 HE2 MET 3 HE2 MET 3 -0.253 10.315 -4.388 20 HE3 MET 3 HE3 MET 3 0.663 11.814 -4.053 21 H THR 4 H THR 4 0.937 7.005 1.511 22 HA THR 4 HA THR 4 2.696 5.013 -0.083 23 HB THR 4 HB THR 4 3.807 7.210 0.526 24 HG1 THR 4 HG1 THR 4 4.822 4.859 1.741 25 HG21 THR 4 3HG2 THR 4 3.763 6.123 3.425 26 HG22 THR 4 1HG2 THR 4 4.627 7.571 2.845 27 HG23 THR 4 2HG2 THR 4 2.841 7.541 2.868 28 H THR 5 H THR 5 0.350 4.353 1.558 29 HA THR 5 HA THR 5 1.603 1.711 1.985 30 HB THR 5 HB THR 5 -0.171 1.207 3.928 31 HG1 THR 5 HG1 THR 5 1.011 3.644 4.699 32 HG21 THR 5 3HG2 THR 5 2.182 0.460 3.924 33 HG22 THR 5 1HG2 THR 5 1.733 1.095 5.514 34 HG23 THR 5 2HG2 THR 5 2.738 2.072 4.407 35 H VAL 6 H VAL 6 0.089 3.199 -0.010 36 HA VAL 6 HA VAL 6 -1.986 1.161 -0.730 37 HB VAL 6 HB VAL 6 -0.231 2.883 -2.585 38 HG11 VAL 6 1HG1 VAL 6 -1.861 2.346 -4.440 39 HG12 VAL 6 2HG1 VAL 6 -2.703 1.187 -3.382 40 HG13 VAL 6 3HG1 VAL 6 -1.029 0.886 -3.892 41 HG21 VAL 6 3HG2 VAL 6 -3.220 3.225 -1.812 42 HG22 VAL 6 1HG2 VAL 6 -2.324 4.238 -2.975 43 HG23 VAL 6 2HG2 VAL 6 -1.882 4.254 -1.267 44 H TRP 7 H TRP 7 1.396 1.117 -0.719 45 HA TRP 7 HA TRP 7 1.717 -1.635 -1.904 46 HB2 TRP 7 HB2 TRP 7 3.962 -1.558 -1.333 47 HB3 TRP 7 HB1 TRP 7 3.594 0.101 -1.710 48 HD1 TRP 7 HD TRP 7 3.549 1.869 0.467 49 HE1 TRP 7 HE1 TRP 7 4.707 1.889 2.817 50 HE3 TRP 7 HE3 TRP 7 4.172 -3.116 0.786 51 HZ2 TRP 7 HZ2 TRP 7 5.637 -0.165 4.533 52 HZ3 TRP 7 HZ3 TRP 7 5.019 -4.092 2.898 53 HH2 TRP 7 HH TRP 7 5.736 -2.634 4.752 54 H GLY 8 H GLY 8 0.845 -0.566 1.207 55 HA2 GLY 8 HA2 GLY 8 1.204 -3.305 2.520 56 HA3 GLY 8 HA1 GLY 8 0.864 -1.884 3.448 57 H PHE 9 H PHE 9 -1.249 -1.155 1.584 58 HA PHE 9 HA PHE 9 -3.722 -2.625 2.366 59 HB2 PHE 9 HB1 PHE 9 -3.461 -0.300 1.239 60 HB3 PHE 9 HB2 PHE 9 -2.982 -1.062 -0.222 61 HD1 PHE 9 HD1 PHE 9 -5.891 -0.560 2.067 62 HD2 PHE 9 HD2 PHE 9 -4.601 -2.097 -1.737 63 HE1 PHE 9 HE1 PHE 9 -8.236 -0.721 1.325 64 HE2 PHE 9 HE2 PHE 9 -6.947 -2.250 -2.465 65 HZ PHE 9 HZ PHE 9 -8.767 -1.565 -0.937 66 H LEU 10 H LEU 10 -1.671 -2.832 -0.299 67 HA LEU 10 HA LEU 10 -2.647 -5.384 -1.559 68 HB2 LEU 10 HB1 LEU 10 -1.067 -3.275 -2.476 69 HB3 LEU 10 HB2 LEU 10 0.186 -4.332 -2.022 70 HG LEU 10 HG LEU 10 -0.237 -4.499 -4.385 71 HD11 LEU 10 1HD1 LEU 10 -1.339 -7.122 -3.189 72 HD12 LEU 10 2HD1 LEU 10 -0.551 -6.912 -4.771 73 HD13 LEU 10 3HD1 LEU 10 0.379 -6.680 -3.275 74 HD21 LEU 10 3HD2 LEU 10 -2.384 -5.186 -5.419 75 HD22 LEU 10 1HD2 LEU 10 -2.636 -3.740 -4.418 76 HD23 LEU 10 2HD2 LEU 10 -3.161 -5.335 -3.828 77 H HIS 11 H HIS 11 0.071 -4.650 0.446 78 HA HIS 11 HA HIS 11 0.525 -7.676 1.027 79 HB2 HIS 11 HB2 HIS 11 2.653 -5.485 1.036 80 HB3 HIS 11 HB1 HIS 11 2.935 -7.155 1.447 81 HD1 HIS 11 HD1 HIS 11 2.422 -9.007 -0.725 82 HD2 HIS 11 HD2 HIS 11 3.048 -4.849 -1.501 83 HE1 HIS 11 HE1 HIS 11 3.127 -8.650 -3.184 84 HA PRO 12 HA PRO 12 -0.476 -5.683 5.166 85 HB2 PRO 12 HB2 PRO 12 -2.435 -7.374 6.046 86 HB3 PRO 12 HB1 PRO 12 -2.703 -6.163 4.777 87 HG2 PRO 12 HG1 PRO 12 -2.093 -9.151 4.390 88 HG3 PRO 12 HG2 PRO 12 -3.432 -8.218 3.672 89 HD2 PRO 12 HD1 PRO 12 -1.053 -8.674 2.300 90 HD3 PRO 12 HD2 PRO 12 -1.962 -7.157 2.078 91 HN1 NH2 13 H NH2 13 2.093 -7.788 6.687 92 HN2 NH2 13 HN2 NH2 13 1.856 -6.425 5.470 Start of MODEL 15 1 H1 SER 1 H1 SER 1 -8.411 6.335 4.556 2 H2 SER 1 H2 SER 1 -7.164 5.286 4.397 3 HA SER 1 HA SER 1 -7.393 6.563 2.371 4 HB2 SER 1 HB1 SER 1 -8.626 8.429 3.420 5 HB3 SER 1 HB2 SER 1 -7.186 8.954 4.303 6 HG SER 1 HG SER 1 -6.155 9.272 2.272 7 H ASP 2 H ASP 2 -5.531 5.039 2.610 8 HA ASP 2 HA ASP 2 -2.850 6.209 3.211 9 HB2 ASP 2 HB2 ASP 2 -1.903 4.016 2.389 10 HB3 ASP 2 HB1 ASP 2 -2.889 4.045 3.786 11 HD2 ASP 2 HD ASP 2 -3.866 4.069 0.491 12 H MET 3 H MET 3 -1.278 6.596 2.041 13 HA MET 3 HA MET 3 -1.423 6.787 -1.016 14 HB2 MET 3 HB1 MET 3 -0.277 8.897 -1.153 15 HB3 MET 3 HB2 MET 3 -1.787 9.052 -0.291 16 HG2 MET 3 HG1 MET 3 -0.494 9.170 1.926 17 HG3 MET 3 HG2 MET 3 1.027 9.135 0.999 18 HE1 MET 3 HE1 MET 3 0.228 11.448 3.017 19 HE2 MET 3 HE2 MET 3 1.758 11.399 2.086 20 HE3 MET 3 HE3 MET 3 0.753 12.878 2.082 21 H THR 4 H THR 4 1.005 7.149 1.420 22 HA THR 4 HA THR 4 2.738 4.994 0.029 23 HB THR 4 HB THR 4 4.629 5.747 1.503 24 HG1 THR 4 HG1 THR 4 4.333 7.770 2.564 25 HG21 THR 4 3HG2 THR 4 4.330 6.794 -0.774 26 HG22 THR 4 1HG2 THR 4 5.094 7.914 0.386 27 HG23 THR 4 2HG2 THR 4 3.372 8.099 -0.044 28 H THR 5 H THR 5 0.419 4.451 1.509 29 HA THR 5 HA THR 5 1.618 1.739 2.170 30 HB THR 5 HB THR 5 -0.639 2.489 3.922 31 HG1 THR 5 HG1 THR 5 2.033 3.268 4.250 32 HG21 THR 5 3HG2 THR 5 0.081 0.100 3.931 33 HG22 THR 5 1HG2 THR 5 1.774 0.558 4.231 34 HG23 THR 5 2HG2 THR 5 0.541 0.807 5.487 35 H VAL 6 H VAL 6 0.086 3.180 -0.099 36 HA VAL 6 HA VAL 6 -2.017 1.136 -0.708 37 HB VAL 6 HB VAL 6 -0.279 2.805 -2.627 38 HG11 VAL 6 3HG2 VAL 6 -2.811 1.147 -3.309 39 HG12 VAL 6 1HG2 VAL 6 -1.975 2.259 -4.421 40 HG13 VAL 6 2HG2 VAL 6 -1.160 0.795 -3.859 41 HG21 VAL 6 1HG1 VAL 6 -1.873 4.241 -1.289 42 HG22 VAL 6 2HG1 VAL 6 -3.243 3.239 -1.812 43 HG23 VAL 6 3HG1 VAL 6 -2.332 4.211 -2.992 44 H TRP 7 H TRP 7 1.339 1.105 -0.567 45 HA TRP 7 HA TRP 7 1.782 -1.584 -1.870 46 HB2 TRP 7 HB1 TRP 7 4.013 -1.437 -1.215 47 HB3 TRP 7 HB2 TRP 7 3.593 0.204 -1.611 48 HD1 TRP 7 HD TRP 7 3.338 1.967 0.641 49 HE1 TRP 7 HE1 TRP 7 4.483 2.011 2.987 50 HE3 TRP 7 HE3 TRP 7 4.192 -2.989 0.878 51 HZ2 TRP 7 HZ2 TRP 7 5.422 -0.035 4.708 52 HZ3 TRP 7 HZ3 TRP 7 5.015 -3.958 3.002 53 HH2 TRP 7 HH TRP 7 5.613 -2.500 4.896 54 H GLY 8 H GLY 8 0.868 -0.587 1.259 55 HA2 GLY 8 HA2 GLY 8 1.234 -3.350 2.497 56 HA3 GLY 8 HA1 GLY 8 0.915 -1.974 3.466 57 H PHE 9 H PHE 9 -1.225 -1.129 1.695 58 HA PHE 9 HA PHE 9 -3.699 -2.589 2.429 59 HB2 PHE 9 HB2 PHE 9 -3.341 -0.235 1.312 60 HB3 PHE 9 HB1 PHE 9 -3.025 -1.030 -0.178 61 HD1 PHE 9 HD1 PHE 9 -4.860 -2.147 -1.460 62 HD2 PHE 9 HD2 PHE 9 -5.661 -0.139 2.257 63 HE1 PHE 9 HE1 PHE 9 -7.265 -2.114 -1.990 64 HE2 PHE 9 HE2 PHE 9 -8.065 -0.116 1.716 65 HZ PHE 9 HZ PHE 9 -8.870 -1.101 -0.405 66 H LEU 10 H LEU 10 -1.667 -2.802 -0.257 67 HA LEU 10 HA LEU 10 -2.703 -5.299 -1.575 68 HB2 LEU 10 HB1 LEU 10 -1.264 -3.280 -2.579 69 HB3 LEU 10 HB2 LEU 10 0.095 -4.036 -1.863 70 HG LEU 10 HG LEU 10 -0.303 -6.133 -3.259 71 HD11 LEU 10 1HD1 LEU 10 -1.830 -5.930 -5.277 72 HD12 LEU 10 2HD1 LEU 10 -2.755 -5.902 -3.772 73 HD13 LEU 10 3HD1 LEU 10 -2.460 -4.385 -4.656 74 HD21 LEU 10 3HD2 LEU 10 0.548 -5.098 -5.376 75 HD22 LEU 10 1HD2 LEU 10 1.312 -4.345 -3.969 76 HD23 LEU 10 2HD2 LEU 10 0.018 -3.485 -4.837 77 H HIS 11 H HIS 11 0.060 -4.629 0.364 78 HA HIS 11 HA HIS 11 0.476 -7.665 0.948 79 HB2 HIS 11 HB1 HIS 11 2.660 -5.536 0.925 80 HB3 HIS 11 HB2 HIS 11 2.899 -7.234 1.238 81 HD1 HIS 11 HD1 HIS 11 1.804 -8.829 -1.109 82 HD2 HIS 11 HD2 HIS 11 3.291 -4.847 -1.509 83 HE1 HIS 11 HE1 HIS 11 2.523 -8.389 -3.545 84 HA PRO 12 HA PRO 12 -0.315 -5.720 5.148 85 HB2 PRO 12 HB1 PRO 12 -2.283 -7.372 6.076 86 HB3 PRO 12 HB2 PRO 12 -2.567 -6.134 4.837 87 HG2 PRO 12 HG2 PRO 12 -2.053 -9.130 4.381 88 HG3 PRO 12 HG1 PRO 12 -3.394 -8.151 3.730 89 HD2 PRO 12 HD2 PRO 12 -1.081 -8.648 2.263 90 HD3 PRO 12 HD1 PRO 12 -1.958 -7.107 2.093 91 HN1 NH2 13 H NH2 13 2.009 -6.535 5.338 92 HN2 NH2 13 HN2 NH2 13 2.255 -7.920 6.526