*HEADER METAL BINDING PROTEIN 14-JUL-09 SMS20084 *TITLE DIRHODIUM PEPTIDE COMPLEX *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: ZINC FINGER BASED PEPTIDE; *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: CHEMICAL SYNTHESIS *KEYWDS METALLOPEPTIDE, DIRHODIUM, ZINK FINGER, BRIDGING, METAL BINDING *KEYWDS 2 PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 16 *AUTHOR A.N.ZAYKOV, Z.T.BALL, K.R.MACKENZIE ! Trans for 3J(HA,HB) assign (resid 4 and SEGId N and name HA ) (resid 4 and SEGId N and name CA ) (resid 4 and SEGId N and name CB) (resid 4 and SEGId N and name HB1 ) 1 180 20 2 assign (resid 6 and SEGId N and name HA ) (resid 6 and SEGId N and name CA ) (resid 6 and SEGId N and name CB) (resid 6 and SEGId N and name HB ) 1 180 20 2 assign (resid 7 and SEGId N and name HA ) (resid 7 and SEGId N and name CA ) (resid 7 and SEGId N and name CB) (resid 7 and SEGId N and name HB1 ) 1 180 20 2 !added to get a better overlap of aspartate carbonyls with rhodium carbonyls assign (resid 7 and SEGId N and name CB ) (resid 7 and SEGId N and name CG ) (resid 7 and SEGId N and name OD1) (resid 1 and SEGId A and name RHA) 1 180 2 2 assign (resid 7 and SEGId N and name CB ) (resid 7 and SEGId N and name CG ) (resid 7 and SEGId N and name OD2) (resid 1 and SEGId A and name RHB) 1 180 2 2 assign (resid 4 and SEGId N and name CB ) (resid 4 and SEGId N and name CG ) (resid 4 and SEGId N and name OD2) (resid 1 and SEGId A and name RHB) 1 180 2 2 assign (resid 4 and SEGId N and name CB ) (resid 4 and SEGId N and name CG ) (resid 4 and SEGId N and name OD1) (resid 1 and SEGId A and name RHA) 1 180 2 2 ! Karplus for 3J(HA,HB) !coefficients 9.50 -1.60 1.80 0 !assign (resid 2 and SEGId N and name HA ) (resid 2 and SEGId N and name CA ) ! (resid 2 and SEGId N and name CB) (resid 2 and SEGId N and ( name HB1 and not name HB2 or name HB2 and not name HB1) ) ! (3.036ppm) ! 8.1 0.5 ! or HB1 !rotamer !assign (resid 2 and SEGId N and name HA ) (resid 2 and SEGId N and name CA ) ! (resid 2 and SEGId N and name CB) (resid 2 and SEGId N and ( name HB1 and not name HB2 or name HB2 and not name HB1) ) ! (3.116 ppm) ! 7.4 0.5 ! or HB2 !rotamer assign (resid 5 and SEGId N and name HA ) (resid 5 and SEGId N and name CA ) (resid 5 and SEGId N and name CB) (resid 5 and SEGId N and name HB2 ) 4.7 0.5 assign (resid 5 and SEGId N and name HA ) (resid 5 and SEGId N and name CA ) (resid 5 and SEGId N and name CB) (resid 5 and SEGId N and name HB1 ) 4.1 0.5 !assign (resid 10 and SEGId N and name HA ) (resid 10 and SEGId N and name CA ) ! (resid 10 and SEGId N and name CB) (resid 10 and SEGId N and name HB2 ) ! 4.7 0.5 !not certain !assign (resid 11 and SEGId N and name HA ) (resid 11 and SEGId N and name CA ) ! (resid 11 and SEGId N and name CB) (resid 11 and SEGId N and ( name HB1 and not name HB2 or name HB2 and not name HB1) ) ! (3.017 ppm) ! 8.6 0.5 ! or HB2 !rotamer !assign (resid 11 and SEGId N and name HA ) (resid 11 and SEGId N and name CA ) ! (resid 11 and SEGId N and name CB) (resid 11 and SEGId N and ( name HB1 and not name HB2 or name HB2 and not name HB1) ) ! (3.150 ppm) ! 6.8 0.5 ! or HB1 !rotamer Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H2 PRO 1 HT1 PRO 1 -10.959 -7.192 -5.928 2 H3 PRO 1 HT2 PRO 1 -12.496 -7.527 -5.445 3 HA PRO 1 HA PRO 1 -12.407 -5.906 -4.202 4 HB2 PRO 1 HB2 PRO 1 -10.303 -6.722 -2.378 5 HB3 PRO 1 HB1 PRO 1 -12.050 -6.662 -2.112 6 HG2 PRO 1 HG2 PRO 1 -10.658 -8.992 -2.317 7 HG3 PRO 1 HG1 PRO 1 -12.361 -8.828 -2.780 8 HD2 PRO 1 HD2 PRO 1 -9.915 -8.818 -4.524 9 HD3 PRO 1 HD1 PRO 1 -11.468 -9.639 -4.775 10 H PHE 2 HN PHE 2 -11.655 -4.113 -5.184 11 HA PHE 2 HA PHE 2 -8.825 -3.771 -5.675 12 HB2 PHE 2 HB2 PHE 2 -11.176 -2.861 -6.909 13 HB3 PHE 2 HB1 PHE 2 -10.418 -1.420 -6.245 14 HD1 PHE 2 HD1 PHE 2 -9.695 -4.427 -8.283 15 HD2 PHE 2 HD2 PHE 2 -8.680 -0.395 -7.400 16 HE1 PHE 2 HE1 PHE 2 -8.130 -4.408 -10.186 17 HE2 PHE 2 HE2 PHE 2 -7.118 -0.362 -9.295 18 HZ PHE 2 HZ PHE 2 -6.839 -2.371 -10.693 19 H ALA 3 HN ALA 3 -8.987 -0.812 -5.373 20 HA ALA 3 HA ALA 3 -9.043 0.826 -3.690 21 HB1 ALA 3 HB1 ALA 3 -9.364 0.386 -1.430 22 HB2 ALA 3 HB2 ALA 3 -8.705 -1.246 -1.550 23 HB3 ALA 3 HB3 ALA 3 -10.302 -0.889 -2.209 24 H ASP 4 HN ASP 4 -7.068 0.859 -5.025 25 HA ASP 4 HA ASP 4 -4.687 -0.192 -3.760 26 HB2 ASP 4 HB2 ASP 4 -5.376 -0.167 -6.285 27 HB3 ASP 4 HB1 ASP 4 -4.694 1.440 -6.288 28 H SER 5 HN SER 5 -5.395 1.472 -1.949 29 HA SER 5 HA SER 5 -4.329 4.159 -2.478 30 HB2 SER 5 HB2 SER 5 -5.407 4.831 -0.395 31 HB3 SER 5 HB1 SER 5 -6.567 4.004 -1.424 32 HG SER 5 HG SER 5 -6.079 2.081 -0.169 33 H ILE 6 HN ILE 6 -3.911 1.388 -0.356 34 HA ILE 6 HA ILE 6 -1.374 2.510 0.622 35 HB ILE 6 HB ILE 6 -2.903 0.115 1.698 36 HG12 ILE 6 HG12 ILE 6 -2.962 1.905 3.723 37 HG13 ILE 6 HG11 ILE 6 -3.029 3.004 2.348 38 HG21 ILE 6 HG21 ILE 6 -0.273 1.310 2.279 39 HG22 ILE 6 HG22 ILE 6 -0.830 -0.355 2.453 40 HG23 ILE 6 HG23 ILE 6 -1.236 0.844 3.681 41 HD11 ILE 6 HD11 ILE 6 -4.992 0.938 3.217 42 HD12 ILE 6 HD12 ILE 6 -4.927 1.438 1.527 43 HD13 ILE 6 HD13 ILE 6 -5.251 2.628 2.788 44 H ASP 7 HN ASP 7 0.129 1.960 -0.798 45 HA ASP 7 HA ASP 7 -0.118 -0.684 -1.954 46 HB2 ASP 7 HB2 ASP 7 -0.322 1.677 -3.116 47 HB3 ASP 7 HB1 ASP 7 1.366 1.471 -3.414 48 H GLY 8 HN GLY 8 1.691 0.812 0.255 49 HA2 GLY 8 HA2 GLY 8 3.563 -0.439 1.201 50 HA3 GLY 8 HA1 GLY 8 4.131 -0.697 -0.442 51 H ARG 9 HN ARG 9 4.922 0.855 2.235 52 HA ARG 9 HA ARG 9 6.276 2.991 0.762 53 HB2 ARG 9 HB2 ARG 9 4.101 3.734 2.016 54 HB3 ARG 9 HB1 ARG 9 5.110 3.615 3.451 55 HG2 ARG 9 HG2 ARG 9 5.349 5.828 2.893 56 HG3 ARG 9 HG1 ARG 9 6.749 5.110 2.093 57 HD2 ARG 9 HD2 ARG 9 5.259 4.918 0.033 58 HD3 ARG 9 HD1 ARG 9 4.151 6.000 0.875 59 HE ARG 9 HE ARG 9 5.526 7.725 0.324 60 HH11 ARG 9 HH11 ARG 9 7.374 4.772 0.224 61 HH12 ARG 9 HH12 ARG 9 8.816 5.523 -0.365 62 HH21 ARG 9 HH21 ARG 9 7.382 8.761 -0.447 63 HH22 ARG 9 HH22 ARG 9 8.822 7.853 -0.757 64 H LYS 10 HN LYS 10 8.093 1.567 1.002 65 HA LYS 10 HA LYS 10 9.204 1.539 3.732 66 HB2 LYS 10 HB2 LYS 10 8.770 -0.713 2.873 67 HB3 LYS 10 HB1 LYS 10 9.742 -0.369 1.448 68 HG2 LYS 10 HG2 LYS 10 11.042 -1.685 2.956 69 HG3 LYS 10 HG1 LYS 10 11.706 -0.049 2.931 70 HD2 LYS 10 HD2 LYS 10 10.248 0.383 4.985 71 HD3 LYS 10 HD1 LYS 10 10.053 -1.369 5.066 72 HE2 LYS 10 HE2 LYS 10 11.854 -0.897 6.493 73 HE3 LYS 10 HE1 LYS 10 12.596 -1.490 5.007 74 HZ1 LYS 10 HZ1 LYS 10 12.634 1.047 4.441 75 HZ2 LYS 10 HZ2 LYS 10 13.843 0.361 5.403 76 HZ3 LYS 10 HZ3 LYS 10 12.577 1.221 6.123 77 H PHE 11 HN PHE 11 10.003 1.882 0.295 78 HA PHE 11 HA PHE 11 12.654 2.870 0.906 79 HB2 PHE 11 HB2 PHE 11 11.326 1.781 -1.390 80 HB3 PHE 11 HB1 PHE 11 12.016 3.343 -1.818 81 HD1 PHE 11 HD1 PHE 11 12.948 0.209 -0.024 82 HD2 PHE 11 HD2 PHE 11 14.193 3.408 -2.541 83 HE1 PHE 11 HE1 PHE 11 15.162 -0.839 -0.256 84 HE2 PHE 11 HE2 PHE 11 16.409 2.365 -2.777 85 HZ PHE 11 HZ PHE 11 16.896 0.239 -1.633 86 H ALA 12 HN ALA 12 13.181 4.885 -0.716 87 HA ALA 12 HA ALA 12 11.144 6.938 -0.553 88 HB1 ALA 12 HB1 ALA 12 13.447 6.819 1.296 89 HB2 ALA 12 HB2 ALA 12 11.846 7.526 1.517 90 HB3 ALA 12 HB3 ALA 12 13.073 8.394 0.596 91 H1 ACT 16 H1 ACT 3 3.442 -2.789 -6.227 92 H2 ACT 16 H2 ACT 3 3.131 -2.860 -7.961 93 H3 ACT 16 H3 ACT 3 2.641 -4.198 -6.921 94 H1 ACT 17 H1 ACT 4 -2.209 -4.557 -9.388 95 H2 ACT 17 H2 ACT 4 -2.130 -3.139 -10.433 96 H3 ACT 17 H3 ACT 4 -3.575 -3.444 -9.466 Start of MODEL 2 1 H2 PRO 1 HT1 PRO 1 -9.914 -7.784 -4.840 2 H3 PRO 1 HT2 PRO 1 -11.438 -7.973 -5.430 3 HA PRO 1 HA PRO 1 -12.181 -6.237 -4.566 4 HB2 PRO 1 HB2 PRO 1 -10.882 -5.815 -2.094 5 HB3 PRO 1 HB1 PRO 1 -12.520 -6.432 -2.352 6 HG2 PRO 1 HG2 PRO 1 -9.987 -7.920 -1.885 7 HG3 PRO 1 HG1 PRO 1 -11.640 -8.324 -1.387 8 HD2 PRO 1 HD2 PRO 1 -10.475 -9.626 -3.399 9 HD3 PRO 1 HD1 PRO 1 -12.192 -9.188 -3.484 10 H PHE 2 HN PHE 2 -11.546 -4.224 -5.107 11 HA PHE 2 HA PHE 2 -8.739 -3.792 -5.655 12 HB2 PHE 2 HB2 PHE 2 -11.142 -2.956 -6.841 13 HB3 PHE 2 HB1 PHE 2 -10.415 -1.492 -6.191 14 HD1 PHE 2 HD1 PHE 2 -9.684 -4.459 -8.276 15 HD2 PHE 2 HD2 PHE 2 -8.689 -0.434 -7.347 16 HE1 PHE 2 HE1 PHE 2 -8.156 -4.395 -10.208 17 HE2 PHE 2 HE2 PHE 2 -7.163 -0.355 -9.270 18 HZ PHE 2 HZ PHE 2 -6.894 -2.338 -10.707 19 H ALA 3 HN ALA 3 -9.000 -0.836 -5.345 20 HA ALA 3 HA ALA 3 -9.036 0.802 -3.673 21 HB1 ALA 3 HB1 ALA 3 -10.263 -0.946 -2.182 22 HB2 ALA 3 HB2 ALA 3 -9.374 0.373 -1.421 23 HB3 ALA 3 HB3 ALA 3 -8.658 -1.236 -1.513 24 H ASP 4 HN ASP 4 -7.066 0.844 -5.016 25 HA ASP 4 HA ASP 4 -4.673 -0.186 -3.761 26 HB2 ASP 4 HB2 ASP 4 -5.375 -0.168 -6.282 27 HB3 ASP 4 HB1 ASP 4 -4.702 1.444 -6.291 28 H SER 5 HN SER 5 -5.396 1.481 -1.952 29 HA SER 5 HA SER 5 -4.339 4.170 -2.486 30 HB2 SER 5 HB2 SER 5 -5.414 4.841 -0.402 31 HB3 SER 5 HB1 SER 5 -6.574 4.010 -1.427 32 HG SER 5 HG SER 5 -6.809 3.115 0.564 33 H ILE 6 HN ILE 6 -3.910 1.403 -0.361 34 HA ILE 6 HA ILE 6 -1.371 2.528 0.605 35 HB ILE 6 HB ILE 6 -2.903 0.143 1.696 36 HG12 ILE 6 HG12 ILE 6 -2.946 1.933 3.717 37 HG13 ILE 6 HG11 ILE 6 -3.002 3.035 2.344 38 HG21 ILE 6 HG21 ILE 6 -0.806 -0.324 2.408 39 HG22 ILE 6 HG22 ILE 6 -1.235 0.828 3.672 40 HG23 ILE 6 HG23 ILE 6 -0.273 1.353 2.290 41 HD11 ILE 6 HD11 ILE 6 -5.056 1.289 3.428 42 HD12 ILE 6 HD12 ILE 6 -4.875 1.150 1.679 43 HD13 ILE 6 HD13 ILE 6 -5.201 2.722 2.410 44 H ASP 7 HN ASP 7 0.132 1.967 -0.811 45 HA ASP 7 HA ASP 7 -0.130 -0.676 -1.965 46 HB2 ASP 7 HB2 ASP 7 -0.310 1.686 -3.128 47 HB3 ASP 7 HB1 ASP 7 1.378 1.467 -3.420 48 H GLY 8 HN GLY 8 1.677 0.804 0.253 49 HA2 GLY 8 HA2 GLY 8 3.532 -0.462 1.212 50 HA3 GLY 8 HA1 GLY 8 4.112 -0.722 -0.424 51 H ARG 9 HN ARG 9 4.761 0.897 2.292 52 HA ARG 9 HA ARG 9 6.609 2.647 1.058 53 HB2 ARG 9 HB2 ARG 9 4.210 3.754 0.915 54 HB3 ARG 9 HB1 ARG 9 4.543 4.178 2.587 55 HG2 ARG 9 HG2 ARG 9 5.439 6.017 1.661 56 HG3 ARG 9 HG1 ARG 9 6.843 4.972 1.433 57 HD2 ARG 9 HD2 ARG 9 4.890 4.717 -0.709 58 HD3 ARG 9 HD1 ARG 9 5.499 6.362 -0.539 59 HE ARG 9 HE ARG 9 6.921 4.106 -1.542 60 HH11 ARG 9 HH11 ARG 9 7.290 7.096 0.209 61 HH12 ARG 9 HH12 ARG 9 8.943 7.327 -0.243 62 HH21 ARG 9 HH21 ARG 9 9.080 4.356 -2.166 63 HH22 ARG 9 HH22 ARG 9 9.989 5.727 -1.631 64 H LYS 10 HN LYS 10 6.170 4.507 3.515 65 HA LYS 10 HA LYS 10 6.681 4.596 5.747 66 HB2 LYS 10 HB2 LYS 10 5.884 1.986 5.561 67 HB3 LYS 10 HB1 LYS 10 7.554 1.809 6.081 68 HG2 LYS 10 HG2 LYS 10 7.157 2.687 8.128 69 HG3 LYS 10 HG1 LYS 10 5.915 3.792 7.535 70 HD2 LYS 10 HD2 LYS 10 4.746 1.364 7.110 71 HD3 LYS 10 HD1 LYS 10 5.672 1.062 8.582 72 HE2 LYS 10 HE2 LYS 10 4.541 2.734 9.770 73 HE3 LYS 10 HE1 LYS 10 3.925 3.485 8.299 74 HZ1 LYS 10 HZ1 LYS 10 2.914 1.189 9.777 75 HZ2 LYS 10 HZ2 LYS 10 2.819 1.093 8.091 76 HZ3 LYS 10 HZ3 LYS 10 2.075 2.373 8.907 77 H PHE 11 HN PHE 11 8.733 2.565 3.696 78 HA PHE 11 HA PHE 11 11.078 3.891 4.889 79 HB2 PHE 11 HB2 PHE 11 10.557 1.069 4.205 80 HB3 PHE 11 HB1 PHE 11 12.133 1.675 3.707 81 HD1 PHE 11 HD1 PHE 11 9.910 1.890 6.701 82 HD2 PHE 11 HD2 PHE 11 13.844 1.326 5.181 83 HE1 PHE 11 HE1 PHE 11 10.746 1.575 8.993 84 HE2 PHE 11 HE2 PHE 11 14.688 1.009 7.470 85 HZ PHE 11 HZ PHE 11 13.138 1.133 9.380 86 H ALA 12 HN ALA 12 12.506 4.879 3.559 87 HA ALA 12 HA ALA 12 11.717 5.191 0.778 88 HB1 ALA 12 HB1 ALA 12 14.008 6.564 2.160 89 HB2 ALA 12 HB2 ALA 12 12.340 7.121 2.290 90 HB3 ALA 12 HB3 ALA 12 13.136 7.079 0.717 91 H1 ACT 16 H1 ACT 3 3.048 -2.986 -8.051 92 H2 ACT 16 H2 ACT 3 2.686 -4.153 -6.779 93 H3 ACT 16 H3 ACT 3 3.492 -2.636 -6.381 94 H1 ACT 17 H1 ACT 4 -3.577 -3.432 -9.476 95 H2 ACT 17 H2 ACT 4 -2.191 -4.525 -9.429 96 H3 ACT 17 H3 ACT 4 -2.150 -3.092 -10.457 Start of MODEL 3 1 H2 PRO 1 HT1 PRO 1 -12.302 -5.805 -5.860 2 H3 PRO 1 HT2 PRO 1 -13.505 -6.305 -4.855 3 HA PRO 1 HA PRO 1 -12.294 -5.909 -3.258 4 HB2 PRO 1 HB2 PRO 1 -10.113 -7.771 -3.754 5 HB3 PRO 1 HB1 PRO 1 -11.388 -7.838 -2.530 6 HG2 PRO 1 HG2 PRO 1 -11.294 -9.530 -4.651 7 HG3 PRO 1 HG1 PRO 1 -12.809 -9.024 -3.882 8 HD2 PRO 1 HD2 PRO 1 -11.524 -7.997 -6.397 9 HD3 PRO 1 HD1 PRO 1 -13.226 -8.392 -6.089 10 H PHE 2 HN PHE 2 -11.800 -4.034 -5.073 11 HA PHE 2 HA PHE 2 -8.955 -3.799 -5.555 12 HB2 PHE 2 HB2 PHE 2 -11.268 -2.816 -6.809 13 HB3 PHE 2 HB1 PHE 2 -10.460 -1.398 -6.152 14 HD1 PHE 2 HD1 PHE 2 -9.765 -4.477 -8.103 15 HD2 PHE 2 HD2 PHE 2 -8.755 -0.415 -7.369 16 HE1 PHE 2 HE1 PHE 2 -8.193 -4.528 -10.000 17 HE2 PHE 2 HE2 PHE 2 -7.188 -0.452 -9.258 18 HZ PHE 2 HZ PHE 2 -6.902 -2.512 -10.579 19 H ALA 3 HN ALA 3 -8.988 -0.843 -5.282 20 HA ALA 3 HA ALA 3 -9.052 0.811 -3.597 21 HB1 ALA 3 HB1 ALA 3 -10.305 -0.824 -2.076 22 HB2 ALA 3 HB2 ALA 3 -9.248 0.356 -1.302 23 HB3 ALA 3 HB3 ALA 3 -8.712 -1.314 -1.497 24 H ASP 4 HN ASP 4 -7.106 0.841 -4.976 25 HA ASP 4 HA ASP 4 -4.698 -0.206 -3.755 26 HB2 ASP 4 HB2 ASP 4 -5.437 -0.200 -6.264 27 HB3 ASP 4 HB1 ASP 4 -4.760 1.410 -6.293 28 H SER 5 HN SER 5 -5.373 1.471 -1.941 29 HA SER 5 HA SER 5 -4.319 4.155 -2.511 30 HB2 SER 5 HB2 SER 5 -5.357 4.842 -0.414 31 HB3 SER 5 HB1 SER 5 -6.536 4.007 -1.413 32 HG SER 5 HG SER 5 -6.762 2.622 0.142 33 H ILE 6 HN ILE 6 -3.853 1.399 -0.380 34 HA ILE 6 HA ILE 6 -1.303 2.536 0.544 35 HB ILE 6 HB ILE 6 -2.787 0.131 1.658 36 HG12 ILE 6 HG12 ILE 6 -2.494 2.605 3.269 37 HG13 ILE 6 HG11 ILE 6 -3.664 2.659 1.955 38 HG21 ILE 6 HG21 ILE 6 -1.167 0.677 3.616 39 HG22 ILE 6 HG22 ILE 6 -0.239 1.517 2.373 40 HG23 ILE 6 HG23 ILE 6 -0.572 -0.208 2.211 41 HD11 ILE 6 HD11 ILE 6 -5.064 1.187 2.959 42 HD12 ILE 6 HD12 ILE 6 -4.313 1.885 4.394 43 HD13 ILE 6 HD13 ILE 6 -3.759 0.329 3.777 44 H ASP 7 HN ASP 7 0.171 1.991 -0.909 45 HA ASP 7 HA ASP 7 -0.077 -0.663 -2.040 46 HB2 ASP 7 HB2 ASP 7 -0.333 1.687 -3.213 47 HB3 ASP 7 HB1 ASP 7 1.350 1.497 -3.549 48 H GLY 8 HN GLY 8 1.763 0.866 0.117 49 HA2 GLY 8 HA2 GLY 8 3.766 -0.910 0.460 50 HA3 GLY 8 HA1 GLY 8 4.410 0.139 -0.793 51 H ARG 9 HN ARG 9 4.928 -0.397 2.218 52 HA ARG 9 HA ARG 9 5.739 0.789 3.980 53 HB2 ARG 9 HB2 ARG 9 7.098 1.908 2.273 54 HB3 ARG 9 HB1 ARG 9 5.797 3.054 1.978 55 HG2 ARG 9 HG2 ARG 9 6.314 4.298 3.770 56 HG3 ARG 9 HG1 ARG 9 6.675 2.890 4.772 57 HD2 ARG 9 HD2 ARG 9 8.807 2.655 3.423 58 HD3 ARG 9 HD1 ARG 9 8.456 4.252 2.764 59 HE ARG 9 HE ARG 9 9.225 5.149 4.709 60 HH11 ARG 9 HH11 ARG 9 8.287 1.848 5.316 61 HH12 ARG 9 HH12 ARG 9 8.836 1.839 6.955 62 HH21 ARG 9 HH21 ARG 9 9.961 5.195 6.845 63 HH22 ARG 9 HH22 ARG 9 9.814 3.795 7.850 64 H LYS 10 HN LYS 10 3.769 0.579 5.117 65 HA LYS 10 HA LYS 10 1.761 2.645 4.895 66 HB2 LYS 10 HB2 LYS 10 2.001 0.404 6.912 67 HB3 LYS 10 HB1 LYS 10 0.583 1.405 6.636 68 HG2 LYS 10 HG2 LYS 10 -0.050 -0.342 5.371 69 HG3 LYS 10 HG1 LYS 10 0.950 0.455 4.155 70 HD2 LYS 10 HD2 LYS 10 2.694 -1.043 4.418 71 HD3 LYS 10 HD1 LYS 10 2.186 -1.504 6.044 72 HE2 LYS 10 HE2 LYS 10 0.346 -2.100 3.791 73 HE3 LYS 10 HE1 LYS 10 1.804 -3.080 3.942 74 HZ1 LYS 10 HZ1 LYS 10 1.128 -3.484 6.295 75 HZ2 LYS 10 HZ2 LYS 10 0.090 -4.159 5.142 76 HZ3 LYS 10 HZ3 LYS 10 -0.352 -2.740 5.949 77 H PHE 11 HN PHE 11 3.532 1.402 7.732 78 HA PHE 11 HA PHE 11 3.410 4.084 8.901 79 HB2 PHE 11 HB2 PHE 11 4.284 1.527 10.253 80 HB3 PHE 11 HB1 PHE 11 3.835 3.046 11.020 81 HD1 PHE 11 HD2 PHE 11 1.372 3.861 10.139 82 HD2 PHE 11 HD1 PHE 11 2.754 -0.147 10.496 83 HE1 PHE 11 HE2 PHE 11 -0.952 3.081 10.333 84 HE2 PHE 11 HE1 PHE 11 0.431 -0.935 10.688 85 HZ PHE 11 HZ PHE 11 -1.426 0.680 10.608 86 H ALA 12 HN ALA 12 5.163 5.323 9.178 87 HA ALA 12 HA ALA 12 7.764 4.189 8.403 88 HB1 ALA 12 HB1 ALA 12 6.618 6.225 7.204 89 HB2 ALA 12 HB2 ALA 12 8.359 6.205 7.484 90 HB3 ALA 12 HB3 ALA 12 7.306 7.129 8.554 91 H1 ACT 16 H1 ACT 3 2.547 -4.161 -7.371 92 H2 ACT 16 H2 ACT 3 3.289 -3.056 -6.214 93 H3 ACT 16 H3 ACT 3 3.200 -2.618 -7.920 94 H1 ACT 17 H1 ACT 4 -2.310 -4.603 -9.399 95 H2 ACT 17 H2 ACT 4 -2.257 -3.193 -10.458 96 H3 ACT 17 H3 ACT 4 -3.681 -3.495 -9.460 Start of MODEL 4 1 H2 PRO 1 HT1 PRO 1 -11.534 -5.376 -2.244 2 H3 PRO 1 HT2 PRO 1 -12.039 -6.912 -1.940 3 HA PRO 1 HA PRO 1 -10.747 -7.569 -3.382 4 HB2 PRO 1 HB2 PRO 1 -11.871 -6.318 -5.745 5 HB3 PRO 1 HB1 PRO 1 -11.950 -8.009 -5.231 6 HG2 PRO 1 HG2 PRO 1 -14.105 -6.346 -5.211 7 HG3 PRO 1 HG1 PRO 1 -13.915 -7.710 -4.097 8 HD2 PRO 1 HD2 PRO 1 -13.393 -4.790 -3.625 9 HD3 PRO 1 HD1 PRO 1 -14.201 -5.968 -2.573 10 H PHE 2 HN PHE 2 -11.533 -4.386 -4.792 11 HA PHE 2 HA PHE 2 -8.737 -3.959 -5.402 12 HB2 PHE 2 HB2 PHE 2 -11.164 -3.161 -6.564 13 HB3 PHE 2 HB1 PHE 2 -10.433 -1.678 -5.964 14 HD1 PHE 2 HD1 PHE 2 -9.678 -4.709 -7.955 15 HD2 PHE 2 HD2 PHE 2 -8.780 -0.623 -7.211 16 HE1 PHE 2 HE1 PHE 2 -8.188 -4.683 -9.917 17 HE2 PHE 2 HE2 PHE 2 -7.294 -0.581 -9.166 18 HZ PHE 2 HZ PHE 2 -6.994 -2.615 -10.524 19 H ALA 3 HN ALA 3 -8.994 -1.000 -5.163 20 HA ALA 3 HA ALA 3 -9.038 0.677 -3.520 21 HB1 ALA 3 HB1 ALA 3 -10.195 -1.012 -1.948 22 HB2 ALA 3 HB2 ALA 3 -9.229 0.277 -1.229 23 HB3 ALA 3 HB3 ALA 3 -8.567 -1.353 -1.358 24 H ASP 4 HN ASP 4 -7.118 0.742 -4.930 25 HA ASP 4 HA ASP 4 -4.657 -0.205 -3.739 26 HB2 ASP 4 HB2 ASP 4 -5.444 -0.257 -6.233 27 HB3 ASP 4 HB1 ASP 4 -4.815 1.372 -6.299 28 H SER 5 HN SER 5 -5.366 1.480 -1.940 29 HA SER 5 HA SER 5 -4.394 4.183 -2.559 30 HB2 SER 5 HB2 SER 5 -5.417 4.869 -0.454 31 HB3 SER 5 HB1 SER 5 -6.589 3.990 -1.425 32 HG SER 5 HG SER 5 -6.786 3.019 0.486 33 H ILE 6 HN ILE 6 -3.827 1.471 -0.399 34 HA ILE 6 HA ILE 6 -1.287 2.676 0.463 35 HB ILE 6 HB ILE 6 -2.599 0.211 1.642 36 HG12 ILE 6 HG12 ILE 6 -2.772 3.055 2.666 37 HG13 ILE 6 HG11 ILE 6 -4.097 2.147 1.946 38 HG21 ILE 6 HG21 ILE 6 -1.039 0.388 3.387 39 HG22 ILE 6 HG22 ILE 6 -0.600 2.037 2.941 40 HG23 ILE 6 HG23 ILE 6 -0.112 0.687 1.916 41 HD11 ILE 6 HD11 ILE 6 -2.777 1.771 4.597 42 HD12 ILE 6 HD12 ILE 6 -3.663 0.452 3.833 43 HD13 ILE 6 HD13 ILE 6 -4.488 1.963 4.216 44 H ASP 7 HN ASP 7 0.183 2.130 -0.991 45 HA ASP 7 HA ASP 7 -0.048 -0.538 -2.094 46 HB2 ASP 7 HB2 ASP 7 -0.331 1.797 -3.286 47 HB3 ASP 7 HB1 ASP 7 1.352 1.619 -3.632 48 H GLY 8 HN GLY 8 1.791 1.002 0.046 49 HA2 GLY 8 HA2 GLY 8 4.096 -0.709 -0.437 50 HA3 GLY 8 HA1 GLY 8 4.410 1.016 -0.403 51 H ARG 9 HN ARG 9 4.453 -1.702 1.389 52 HA ARG 9 HA ARG 9 4.775 -0.244 3.844 53 HB2 ARG 9 HB2 ARG 9 2.237 -1.136 3.321 54 HB3 ARG 9 HB1 ARG 9 2.897 -2.476 4.244 55 HG2 ARG 9 HG2 ARG 9 3.635 -0.095 5.576 56 HG3 ARG 9 HG1 ARG 9 1.925 0.037 5.164 57 HD2 ARG 9 HD2 ARG 9 1.529 -2.156 6.209 58 HD3 ARG 9 HD1 ARG 9 3.232 -2.234 6.657 59 HE ARG 9 HE ARG 9 1.169 -0.734 7.964 60 HH11 ARG 9 HH11 ARG 9 4.589 -0.904 7.315 61 HH12 ARG 9 HH12 ARG 9 5.048 -0.005 8.719 62 HH21 ARG 9 HH21 ARG 9 1.712 0.447 9.815 63 HH22 ARG 9 HH22 ARG 9 3.369 0.783 10.180 64 H LYS 10 HN LYS 10 4.275 -2.913 5.271 65 HA LYS 10 HA LYS 10 5.311 -4.926 5.663 66 HB2 LYS 10 HB2 LYS 10 5.860 -4.751 3.057 67 HB3 LYS 10 HB1 LYS 10 7.482 -4.476 3.677 68 HG2 LYS 10 HG2 LYS 10 7.673 -6.593 4.521 69 HG3 LYS 10 HG1 LYS 10 5.931 -6.786 4.725 70 HD2 LYS 10 HD2 LYS 10 5.645 -7.562 2.629 71 HD3 LYS 10 HD1 LYS 10 6.822 -6.439 1.946 72 HE2 LYS 10 HE2 LYS 10 8.444 -8.065 3.377 73 HE3 LYS 10 HE1 LYS 10 7.170 -9.195 2.923 74 HZ1 LYS 10 HZ1 LYS 10 7.551 -8.785 0.647 75 HZ2 LYS 10 HZ2 LYS 10 9.081 -9.007 1.332 76 HZ3 LYS 10 HZ3 LYS 10 8.540 -7.448 0.960 77 H PHE 11 HN PHE 11 7.375 -2.135 4.953 78 HA PHE 11 HA PHE 11 9.301 -2.929 6.963 79 HB2 PHE 11 HB2 PHE 11 9.133 -0.847 4.863 80 HB3 PHE 11 HB1 PHE 11 10.056 -0.419 6.300 81 HD1 PHE 11 HD1 PHE 11 11.543 -2.615 7.098 82 HD2 PHE 11 HD2 PHE 11 10.445 -1.545 3.130 83 HE1 PHE 11 HE1 PHE 11 13.483 -3.855 6.232 84 HE2 PHE 11 HE2 PHE 11 12.381 -2.784 2.255 85 HZ PHE 11 HZ PHE 11 13.904 -3.941 3.806 86 H ALA 12 HN ALA 12 7.863 -2.923 8.785 87 HA ALA 12 HA ALA 12 6.781 -0.355 9.633 88 HB1 ALA 12 HB1 ALA 12 6.608 -3.101 10.868 89 HB2 ALA 12 HB2 ALA 12 5.360 -2.275 9.936 90 HB3 ALA 12 HB3 ALA 12 5.833 -1.656 11.517 91 H1 ACT 16 H1 ACT 3 3.285 -3.041 -6.259 92 H2 ACT 16 H2 ACT 3 3.290 -2.368 -7.889 93 H3 ACT 16 H3 ACT 3 2.610 -3.968 -7.597 94 H1 ACT 17 H1 ACT 4 -2.274 -3.178 -10.461 95 H2 ACT 17 H2 ACT 4 -3.658 -3.536 -9.425 96 H3 ACT 17 H3 ACT 4 -2.242 -4.589 -9.403 Start of MODEL 5 1 H2 PRO 1 HT1 PRO 1 -12.188 -6.146 -5.318 2 H3 PRO 1 HT2 PRO 1 -13.791 -6.292 -5.659 3 HA PRO 1 HA PRO 1 -14.358 -4.593 -4.604 4 HB2 PRO 1 HB2 PRO 1 -12.626 -4.285 -2.388 5 HB3 PRO 1 HB1 PRO 1 -14.300 -4.854 -2.372 6 HG2 PRO 1 HG2 PRO 1 -11.773 -6.415 -2.405 7 HG3 PRO 1 HG1 PRO 1 -13.329 -6.806 -1.654 8 HD2 PRO 1 HD2 PRO 1 -12.551 -8.044 -3.882 9 HD3 PRO 1 HD1 PRO 1 -14.246 -7.571 -3.660 10 H PHE 2 HN PHE 2 -10.852 -5.048 -4.179 11 HA PHE 2 HA PHE 2 -9.113 -3.968 -5.238 12 HB2 PHE 2 HB2 PHE 2 -11.220 -2.928 -6.710 13 HB3 PHE 2 HB1 PHE 2 -10.429 -1.503 -6.051 14 HD1 PHE 2 HD1 PHE 2 -9.386 -4.780 -7.482 15 HD2 PHE 2 HD2 PHE 2 -8.865 -0.558 -7.460 16 HE1 PHE 2 HE1 PHE 2 -7.664 -4.983 -9.229 17 HE2 PHE 2 HE2 PHE 2 -7.149 -0.751 -9.202 18 HZ PHE 2 HZ PHE 2 -6.545 -2.966 -10.092 19 H ALA 3 HN ALA 3 -8.926 -0.992 -5.165 20 HA ALA 3 HA ALA 3 -9.003 0.765 -3.553 21 HB1 ALA 3 HB1 ALA 3 -9.059 0.399 -1.213 22 HB2 ALA 3 HB2 ALA 3 -8.657 -1.308 -1.396 23 HB3 ALA 3 HB3 ALA 3 -10.235 -0.713 -1.914 24 H ASP 4 HN ASP 4 -7.096 0.830 -4.933 25 HA ASP 4 HA ASP 4 -4.651 -0.201 -3.761 26 HB2 ASP 4 HB2 ASP 4 -5.429 -0.238 -6.252 27 HB3 ASP 4 HB1 ASP 4 -4.789 1.387 -6.315 28 H SER 5 HN SER 5 -5.385 1.516 -1.973 29 HA SER 5 HA SER 5 -4.302 4.180 -2.570 30 HB2 SER 5 HB2 SER 5 -5.352 4.903 -0.490 31 HB3 SER 5 HB1 SER 5 -6.530 4.064 -1.486 32 HG SER 5 HG SER 5 -5.490 3.377 0.967 33 H ILE 6 HN ILE 6 -3.873 1.443 -0.413 34 HA ILE 6 HA ILE 6 -1.320 2.564 0.522 35 HB ILE 6 HB ILE 6 -2.677 0.101 1.640 36 HG12 ILE 6 HG12 ILE 6 -3.121 1.971 3.559 37 HG13 ILE 6 HG11 ILE 6 -3.318 2.948 2.107 38 HG21 ILE 6 HG21 ILE 6 -0.555 1.957 2.702 39 HG22 ILE 6 HG22 ILE 6 -0.346 0.286 2.176 40 HG23 ILE 6 HG23 ILE 6 -1.285 0.644 3.625 41 HD11 ILE 6 HD11 ILE 6 -4.832 0.448 2.817 42 HD12 ILE 6 HD12 ILE 6 -4.983 1.318 1.291 43 HD13 ILE 6 HD13 ILE 6 -5.449 2.100 2.801 44 H ASP 7 HN ASP 7 0.161 1.998 -0.915 45 HA ASP 7 HA ASP 7 -0.119 -0.648 -2.057 46 HB2 ASP 7 HB2 ASP 7 -0.313 1.711 -3.224 47 HB3 ASP 7 HB1 ASP 7 1.371 1.491 -3.535 48 H GLY 8 HN GLY 8 1.721 0.833 0.133 49 HA2 GLY 8 HA2 GLY 8 3.664 -0.970 0.545 50 HA3 GLY 8 HA1 GLY 8 4.357 -0.003 -0.747 51 H ARG 9 HN ARG 9 4.466 -0.423 2.441 52 HA ARG 9 HA ARG 9 5.912 1.876 3.015 53 HB2 ARG 9 HB2 ARG 9 3.049 2.274 3.136 54 HB3 ARG 9 HB1 ARG 9 3.780 2.531 4.714 55 HG2 ARG 9 HG2 ARG 9 5.482 3.882 3.046 56 HG3 ARG 9 HG1 ARG 9 3.906 4.157 2.301 57 HD2 ARG 9 HD2 ARG 9 4.625 4.690 5.181 58 HD3 ARG 9 HD1 ARG 9 4.449 5.904 3.919 59 HE ARG 9 HE ARG 9 2.122 5.551 3.927 60 HH11 ARG 9 HH11 ARG 9 3.771 3.631 6.337 61 HH12 ARG 9 HH12 ARG 9 2.344 3.297 7.249 62 HH21 ARG 9 HH21 ARG 9 0.233 5.140 5.086 63 HH22 ARG 9 HH22 ARG 9 0.279 4.176 6.522 64 H LYS 10 HN LYS 10 7.168 1.288 4.652 65 HA LYS 10 HA LYS 10 6.434 -0.963 6.306 66 HB2 LYS 10 HB2 LYS 10 8.924 0.751 6.267 67 HB3 LYS 10 HB1 LYS 10 8.718 -0.697 7.244 68 HG2 LYS 10 HG2 LYS 10 8.784 -2.104 5.404 69 HG3 LYS 10 HG1 LYS 10 8.382 -0.809 4.275 70 HD2 LYS 10 HD2 LYS 10 10.660 0.192 5.140 71 HD3 LYS 10 HD1 LYS 10 10.993 -1.495 5.537 72 HE2 LYS 10 HE2 LYS 10 9.871 -1.131 2.867 73 HE3 LYS 10 HE1 LYS 10 11.409 -0.300 3.096 74 HZ1 LYS 10 HZ1 LYS 10 11.217 -2.852 2.399 75 HZ2 LYS 10 HZ2 LYS 10 11.278 -3.031 4.080 76 HZ3 LYS 10 HZ3 LYS 10 12.528 -2.230 3.268 77 H PHE 11 HN PHE 11 7.737 2.261 7.112 78 HA PHE 11 HA PHE 11 6.566 2.104 9.754 79 HB2 PHE 11 HB2 PHE 11 8.577 3.769 8.400 80 HB3 PHE 11 HB1 PHE 11 7.570 4.646 9.549 81 HD1 PHE 11 HD2 PHE 11 9.314 1.347 9.392 82 HD2 PHE 11 HD1 PHE 11 8.438 4.845 11.652 83 HE1 PHE 11 HE2 PHE 11 10.697 0.494 11.240 84 HE2 PHE 11 HE1 PHE 11 9.819 3.999 13.505 85 HZ PHE 11 HZ PHE 11 10.950 1.821 13.300 86 H ALA 12 HN ALA 12 5.190 3.786 10.626 87 HA ALA 12 HA ALA 12 2.985 4.354 8.926 88 HB1 ALA 12 HB1 ALA 12 2.982 3.960 11.458 89 HB2 ALA 12 HB2 ALA 12 1.916 5.213 10.821 90 HB3 ALA 12 HB3 ALA 12 3.439 5.659 11.590 91 H1 ACT 16 H1 ACT 3 2.914 -3.782 -6.522 92 H2 ACT 16 H2 ACT 3 3.520 -2.230 -7.100 93 H3 ACT 16 H3 ACT 3 2.781 -3.365 -8.229 94 H1 ACT 17 H1 ACT 4 -2.301 -4.474 -9.508 95 H2 ACT 17 H2 ACT 4 -2.136 -3.072 -10.564 96 H3 ACT 17 H3 ACT 4 -3.615 -3.302 -9.628 Start of MODEL 6 1 H2 PRO 1 HT1 PRO 1 -9.804 -8.028 -4.490 2 H3 PRO 1 HT2 PRO 1 -11.280 -8.249 -5.183 3 HA PRO 1 HA PRO 1 -12.097 -6.483 -4.446 4 HB2 PRO 1 HB2 PRO 1 -10.911 -5.929 -1.934 5 HB3 PRO 1 HB1 PRO 1 -12.545 -6.529 -2.245 6 HG2 PRO 1 HG2 PRO 1 -10.078 -8.031 -1.552 7 HG3 PRO 1 HG1 PRO 1 -11.767 -8.391 -1.149 8 HD2 PRO 1 HD2 PRO 1 -10.487 -9.804 -3.013 9 HD3 PRO 1 HD1 PRO 1 -12.188 -9.352 -3.234 10 H PHE 2 HN PHE 2 -11.458 -4.463 -4.993 11 HA PHE 2 HA PHE 2 -8.635 -4.048 -5.480 12 HB2 PHE 2 HB2 PHE 2 -11.006 -3.252 -6.756 13 HB3 PHE 2 HB1 PHE 2 -10.298 -1.768 -6.132 14 HD1 PHE 2 HD1 PHE 2 -9.422 -4.827 -8.035 15 HD2 PHE 2 HD2 PHE 2 -8.630 -0.709 -7.346 16 HE1 PHE 2 HE1 PHE 2 -7.848 -4.816 -9.929 17 HE2 PHE 2 HE2 PHE 2 -7.060 -0.684 -9.233 18 HZ PHE 2 HZ PHE 2 -6.664 -2.740 -10.530 19 H ALA 3 HN ALA 3 -8.881 -1.092 -5.274 20 HA ALA 3 HA ALA 3 -9.028 0.596 -3.637 21 HB1 ALA 3 HB1 ALA 3 -8.583 -1.414 -1.453 22 HB2 ALA 3 HB2 ALA 3 -10.198 -1.113 -2.093 23 HB3 ALA 3 HB3 ALA 3 -9.284 0.201 -1.353 24 H ASP 4 HN ASP 4 -7.070 0.687 -4.992 25 HA ASP 4 HA ASP 4 -4.628 -0.210 -3.723 26 HB2 ASP 4 HB2 ASP 4 -5.336 -0.287 -6.240 27 HB3 ASP 4 HB1 ASP 4 -4.740 1.354 -6.293 28 H SER 5 HN SER 5 -5.409 1.461 -1.949 29 HA SER 5 HA SER 5 -4.482 4.183 -2.551 30 HB2 SER 5 HB2 SER 5 -5.580 4.852 -0.479 31 HB3 SER 5 HB1 SER 5 -6.703 3.943 -1.478 32 HG SER 5 HG SER 5 -6.749 3.255 0.709 33 H ILE 6 HN ILE 6 -3.908 1.486 -0.371 34 HA ILE 6 HA ILE 6 -1.429 2.762 0.566 35 HB ILE 6 HB ILE 6 -2.769 0.287 1.701 36 HG12 ILE 6 HG12 ILE 6 -2.745 2.776 3.296 37 HG13 ILE 6 HG11 ILE 6 -3.831 2.775 1.910 38 HG21 ILE 6 HG21 ILE 6 -0.628 0.091 2.436 39 HG22 ILE 6 HG22 ILE 6 -1.243 1.166 3.692 40 HG23 ILE 6 HG23 ILE 6 -0.319 1.825 2.342 41 HD11 ILE 6 HD11 ILE 6 -3.861 0.488 3.823 42 HD12 ILE 6 HD12 ILE 6 -5.144 1.096 2.776 43 HD13 ILE 6 HD13 ILE 6 -4.687 1.994 4.224 44 H ASP 7 HN ASP 7 0.088 2.270 -0.857 45 HA ASP 7 HA ASP 7 -0.009 -0.412 -1.950 46 HB2 ASP 7 HB2 ASP 7 -0.371 1.904 -3.158 47 HB3 ASP 7 HB1 ASP 7 1.322 1.797 -3.475 48 H GLY 8 HN GLY 8 1.698 1.182 0.237 49 HA2 GLY 8 HA2 GLY 8 4.402 1.021 -0.483 50 HA3 GLY 8 HA1 GLY 8 3.789 1.001 1.161 51 H ARG 9 HN ARG 9 4.554 -0.671 2.250 52 HA ARG 9 HA ARG 9 4.327 -3.335 1.141 53 HB2 ARG 9 HB2 ARG 9 6.708 -2.067 0.759 54 HB3 ARG 9 HB1 ARG 9 6.994 -2.833 2.315 55 HG2 ARG 9 HG2 ARG 9 5.776 -4.721 0.549 56 HG3 ARG 9 HG1 ARG 9 7.155 -3.973 -0.257 57 HD2 ARG 9 HD2 ARG 9 7.078 -5.615 2.241 58 HD3 ARG 9 HD1 ARG 9 8.114 -5.782 0.827 59 HE ARG 9 HE ARG 9 8.581 -4.136 3.134 60 HH11 ARG 9 HH11 ARG 9 9.277 -4.580 -0.249 61 HH12 ARG 9 HH12 ARG 9 10.771 -3.711 -0.206 62 HH21 ARG 9 HH21 ARG 9 10.525 -2.988 3.251 63 HH22 ARG 9 HH22 ARG 9 11.501 -2.781 1.838 64 H LYS 10 HN LYS 10 6.287 -4.204 3.306 65 HA LYS 10 HA LYS 10 5.352 -3.400 5.820 66 HB2 LYS 10 HB2 LYS 10 3.332 -4.665 4.710 67 HB3 LYS 10 HB1 LYS 10 4.242 -6.100 5.161 68 HG2 LYS 10 HG2 LYS 10 4.173 -5.488 7.478 69 HG3 LYS 10 HG1 LYS 10 3.432 -3.935 7.087 70 HD2 LYS 10 HD2 LYS 10 1.457 -5.089 6.225 71 HD3 LYS 10 HD1 LYS 10 2.201 -6.646 6.594 72 HE2 LYS 10 HE2 LYS 10 2.011 -4.691 8.809 73 HE3 LYS 10 HE1 LYS 10 0.501 -5.409 8.249 74 HZ1 LYS 10 HZ1 LYS 10 1.080 -6.994 9.719 75 HZ2 LYS 10 HZ2 LYS 10 2.732 -6.638 9.650 76 HZ3 LYS 10 HZ3 LYS 10 2.019 -7.575 8.437 77 H PHE 11 HN PHE 11 6.234 -6.410 4.118 78 HA PHE 11 HA PHE 11 8.200 -6.977 6.220 79 HB2 PHE 11 HB2 PHE 11 7.253 -9.003 6.013 80 HB3 PHE 11 HB1 PHE 11 6.486 -8.578 4.488 81 HD1 PHE 11 HD1 PHE 11 9.838 -9.395 5.856 82 HD2 PHE 11 HD2 PHE 11 7.120 -9.699 2.609 83 HE1 PHE 11 HE1 PHE 11 11.436 -10.854 4.669 84 HE2 PHE 11 HE2 PHE 11 8.703 -11.162 1.407 85 HZ PHE 11 HZ PHE 11 10.866 -11.739 2.440 86 H ALA 12 HN ALA 12 10.144 -6.137 5.832 87 HA ALA 12 HA ALA 12 11.102 -5.957 3.064 88 HB1 ALA 12 HB1 ALA 12 12.687 -4.761 5.252 89 HB2 ALA 12 HB2 ALA 12 11.103 -4.047 4.944 90 HB3 ALA 12 HB3 ALA 12 12.301 -4.130 3.651 91 H1 ACT 16 H1 ACT 3 2.878 -3.621 -7.656 92 H2 ACT 16 H2 ACT 3 3.299 -3.224 -5.989 93 H3 ACT 16 H3 ACT 3 3.606 -2.060 -7.278 94 H1 ACT 17 H1 ACT 4 -1.970 -4.597 -9.233 95 H2 ACT 17 H2 ACT 4 -1.953 -3.214 -10.328 96 H3 ACT 17 H3 ACT 4 -3.384 -3.547 -9.349 Start of MODEL 7 1 H2 PRO 1 HT1 PRO 1 -9.561 -7.832 -3.569 2 H3 PRO 1 HT2 PRO 1 -10.783 -8.486 -4.459 3 HA PRO 1 HA PRO 1 -11.903 -6.736 -4.544 4 HB2 PRO 1 HB2 PRO 1 -11.494 -5.283 -2.152 5 HB3 PRO 1 HB1 PRO 1 -12.922 -6.222 -2.608 6 HG2 PRO 1 HG2 PRO 1 -10.599 -7.007 -0.928 7 HG3 PRO 1 HG1 PRO 1 -12.295 -7.510 -0.814 8 HD2 PRO 1 HD2 PRO 1 -10.449 -9.174 -1.779 9 HD3 PRO 1 HD1 PRO 1 -12.065 -9.101 -2.506 10 H PHE 2 HN PHE 2 -11.513 -4.389 -4.809 11 HA PHE 2 HA PHE 2 -8.728 -3.930 -5.441 12 HB2 PHE 2 HB2 PHE 2 -11.174 -3.149 -6.575 13 HB3 PHE 2 HB1 PHE 2 -10.452 -1.663 -5.971 14 HD1 PHE 2 HD1 PHE 2 -9.719 -4.661 -8.014 15 HD2 PHE 2 HD2 PHE 2 -8.787 -0.595 -7.202 16 HE1 PHE 2 HE1 PHE 2 -8.248 -4.607 -9.989 17 HE2 PHE 2 HE2 PHE 2 -7.318 -0.527 -9.168 18 HZ PHE 2 HZ PHE 2 -7.044 -2.537 -10.569 19 H ALA 3 HN ALA 3 -9.020 -0.973 -5.176 20 HA ALA 3 HA ALA 3 -9.045 0.692 -3.528 21 HB1 ALA 3 HB1 ALA 3 -9.274 0.288 -1.250 22 HB2 ALA 3 HB2 ALA 3 -8.569 -1.323 -1.361 23 HB3 ALA 3 HB3 ALA 3 -10.197 -1.031 -1.969 24 H ASP 4 HN ASP 4 -7.121 0.753 -4.936 25 HA ASP 4 HA ASP 4 -4.667 -0.206 -3.742 26 HB2 ASP 4 HB2 ASP 4 -5.449 -0.247 -6.238 27 HB3 ASP 4 HB1 ASP 4 -4.812 1.379 -6.296 28 H SER 5 HN SER 5 -5.365 1.477 -1.938 29 HA SER 5 HA SER 5 -4.386 4.178 -2.553 30 HB2 SER 5 HB2 SER 5 -5.409 4.864 -0.447 31 HB3 SER 5 HB1 SER 5 -6.582 3.989 -1.419 32 HG SER 5 HG SER 5 -6.763 2.644 0.174 33 H ILE 6 HN ILE 6 -3.825 1.459 -0.399 34 HA ILE 6 HA ILE 6 -1.285 2.660 0.468 35 HB ILE 6 HB ILE 6 -2.721 0.255 1.644 36 HG12 ILE 6 HG12 ILE 6 -2.397 2.726 3.244 37 HG13 ILE 6 HG11 ILE 6 -3.567 2.811 1.931 38 HG21 ILE 6 HG21 ILE 6 -0.393 0.039 2.014 39 HG22 ILE 6 HG22 ILE 6 -1.084 0.632 3.524 40 HG23 ILE 6 HG23 ILE 6 -0.232 1.741 2.450 41 HD11 ILE 6 HD11 ILE 6 -4.686 2.187 3.952 42 HD12 ILE 6 HD12 ILE 6 -3.558 0.859 4.218 43 HD13 ILE 6 HD13 ILE 6 -4.677 0.805 2.856 44 H ASP 7 HN ASP 7 0.184 2.115 -0.990 45 HA ASP 7 HA ASP 7 -0.043 -0.555 -2.088 46 HB2 ASP 7 HB2 ASP 7 -0.332 1.779 -3.284 47 HB3 ASP 7 HB1 ASP 7 1.350 1.602 -3.634 48 H GLY 8 HN GLY 8 1.797 1.014 0.039 49 HA2 GLY 8 HA2 GLY 8 4.103 -0.706 -0.411 50 HA3 GLY 8 HA1 GLY 8 4.417 1.023 -0.431 51 H ARG 9 HN ARG 9 5.300 1.643 1.414 52 HA ARG 9 HA ARG 9 5.697 1.931 3.635 53 HB2 ARG 9 HB2 ARG 9 2.926 0.791 4.029 54 HB3 ARG 9 HB1 ARG 9 3.835 1.758 5.181 55 HG2 ARG 9 HG2 ARG 9 2.894 2.727 2.491 56 HG3 ARG 9 HG1 ARG 9 2.070 3.024 4.022 57 HD2 ARG 9 HD2 ARG 9 4.947 3.762 3.746 58 HD3 ARG 9 HD1 ARG 9 3.722 4.795 3.015 59 HE ARG 9 HE ARG 9 2.987 5.404 5.124 60 HH11 ARG 9 HH11 ARG 9 5.417 2.908 5.352 61 HH12 ARG 9 HH12 ARG 9 5.665 3.106 7.051 62 HH21 ARG 9 HH21 ARG 9 3.275 5.701 7.344 63 HH22 ARG 9 HH22 ARG 9 4.415 4.734 8.214 64 H LYS 10 HN LYS 10 7.330 0.330 3.604 65 HA LYS 10 HA LYS 10 6.541 -2.219 4.858 66 HB2 LYS 10 HB2 LYS 10 8.702 -1.603 2.854 67 HB3 LYS 10 HB1 LYS 10 8.748 -3.054 3.844 68 HG2 LYS 10 HG2 LYS 10 6.213 -3.145 2.845 69 HG3 LYS 10 HG1 LYS 10 7.110 -2.420 1.510 70 HD2 LYS 10 HD2 LYS 10 8.231 -4.323 1.070 71 HD3 LYS 10 HD1 LYS 10 8.436 -4.713 2.779 72 HE2 LYS 10 HE2 LYS 10 6.627 -6.037 2.810 73 HE3 LYS 10 HE1 LYS 10 5.671 -4.909 1.849 74 HZ1 LYS 10 HZ1 LYS 10 6.452 -7.265 0.945 75 HZ2 LYS 10 HZ2 LYS 10 7.785 -6.347 0.453 76 HZ3 LYS 10 HZ3 LYS 10 6.231 -5.929 -0.070 77 H PHE 11 HN PHE 11 8.932 0.370 4.757 78 HA PHE 11 HA PHE 11 10.170 -0.660 7.204 79 HB2 PHE 11 HB2 PHE 11 11.124 1.724 5.628 80 HB3 PHE 11 HB1 PHE 11 12.039 0.703 6.730 81 HD1 PHE 11 HD1 PHE 11 11.107 -1.967 5.666 82 HD2 PHE 11 HD2 PHE 11 12.480 1.557 3.719 83 HE1 PHE 11 HE1 PHE 11 11.895 -3.324 3.774 84 HE2 PHE 11 HE2 PHE 11 13.269 0.207 1.822 85 HZ PHE 11 HZ PHE 11 12.977 -2.238 1.846 86 H ALA 12 HN ALA 12 7.800 0.108 7.916 87 HA ALA 12 HA ALA 12 7.325 2.831 8.389 88 HB1 ALA 12 HB1 ALA 12 5.786 1.959 10.210 89 HB2 ALA 12 HB2 ALA 12 6.320 0.344 9.746 90 HB3 ALA 12 HB3 ALA 12 5.488 1.369 8.576 91 H1 ACT 16 H1 ACT 3 3.467 -2.231 -7.283 92 H2 ACT 16 H2 ACT 3 2.685 -3.584 -8.102 93 H3 ACT 16 H3 ACT 3 2.978 -3.654 -6.363 94 H1 ACT 17 H1 ACT 4 -3.679 -3.508 -9.446 95 H2 ACT 17 H2 ACT 4 -2.292 -4.599 -9.388 96 H3 ACT 17 H3 ACT 4 -2.269 -3.199 -10.461 Start of MODEL 8 1 H2 PRO 1 HT1 PRO 1 -12.551 -5.837 -5.553 2 H3 PRO 1 HT2 PRO 1 -14.140 -6.252 -5.450 3 HA PRO 1 HA PRO 1 -14.599 -4.272 -5.232 4 HB2 PRO 1 HB2 PRO 1 -13.259 -3.668 -2.728 5 HB3 PRO 1 HB1 PRO 1 -14.985 -3.875 -3.050 6 HG2 PRO 1 HG2 PRO 1 -13.519 -5.671 -1.629 7 HG3 PRO 1 HG1 PRO 1 -14.939 -6.117 -2.592 8 HD2 PRO 1 HD2 PRO 1 -12.026 -6.366 -3.284 9 HD3 PRO 1 HD1 PRO 1 -13.340 -7.532 -3.531 10 H PHE 2 HN PHE 2 -11.216 -4.805 -4.409 11 HA PHE 2 HA PHE 2 -9.354 -3.843 -5.376 12 HB2 PHE 2 HB2 PHE 2 -11.311 -2.635 -6.928 13 HB3 PHE 2 HB1 PHE 2 -10.452 -1.279 -6.211 14 HD1 PHE 2 HD2 PHE 2 -9.518 -4.614 -7.593 15 HD2 PHE 2 HD1 PHE 2 -8.828 -0.416 -7.597 16 HE1 PHE 2 HE2 PHE 2 -7.742 -4.907 -9.271 17 HE2 PHE 2 HE1 PHE 2 -7.061 -0.700 -9.274 18 HZ PHE 2 HZ PHE 2 -6.513 -2.947 -10.115 19 H ALA 3 HN ALA 3 -8.912 -0.912 -5.249 20 HA ALA 3 HA ALA 3 -9.030 0.835 -3.590 21 HB1 ALA 3 HB1 ALA 3 -9.033 0.371 -1.239 22 HB2 ALA 3 HB2 ALA 3 -8.812 -1.354 -1.526 23 HB3 ALA 3 HB3 ALA 3 -10.323 -0.570 -1.987 24 H ASP 4 HN ASP 4 -7.102 0.876 -4.960 25 HA ASP 4 HA ASP 4 -4.695 -0.217 -3.762 26 HB2 ASP 4 HB2 ASP 4 -5.431 -0.226 -6.264 27 HB3 ASP 4 HB1 ASP 4 -4.764 1.388 -6.308 28 H SER 5 HN SER 5 -5.382 1.485 -1.961 29 HA SER 5 HA SER 5 -4.282 4.147 -2.538 30 HB2 SER 5 HB2 SER 5 -5.333 4.865 -0.458 31 HB3 SER 5 HB1 SER 5 -6.513 4.039 -1.464 32 HG SER 5 HG SER 5 -6.525 2.354 -0.113 33 H ILE 6 HN ILE 6 -3.871 1.394 -0.393 34 HA ILE 6 HA ILE 6 -1.324 2.512 0.565 35 HB ILE 6 HB ILE 6 -2.777 0.076 1.646 36 HG12 ILE 6 HG12 ILE 6 -2.713 2.827 2.897 37 HG13 ILE 6 HG11 ILE 6 -4.067 2.225 1.945 38 HG21 ILE 6 HG21 ILE 6 -1.215 0.950 3.658 39 HG22 ILE 6 HG22 ILE 6 -0.250 1.455 2.270 40 HG23 ILE 6 HG23 ILE 6 -0.699 -0.240 2.462 41 HD11 ILE 6 HD11 ILE 6 -4.903 1.235 3.731 42 HD12 ILE 6 HD12 ILE 6 -3.578 1.888 4.694 43 HD13 ILE 6 HD13 ILE 6 -3.422 0.301 3.939 44 H ASP 7 HN ASP 7 0.156 1.976 -0.884 45 HA ASP 7 HA ASP 7 -0.082 -0.676 -2.026 46 HB2 ASP 7 HB2 ASP 7 -0.347 1.678 -3.188 47 HB3 ASP 7 HB1 ASP 7 1.337 1.498 -3.522 48 H GLY 8 HN GLY 8 1.753 0.849 0.141 49 HA2 GLY 8 HA2 GLY 8 3.743 -0.886 0.545 50 HA3 GLY 8 HA1 GLY 8 4.389 0.057 -0.790 51 H ARG 9 HN ARG 9 5.030 -0.274 2.187 52 HA ARG 9 HA ARG 9 6.063 1.030 3.746 53 HB2 ARG 9 HB2 ARG 9 6.800 2.334 1.672 54 HB3 ARG 9 HB1 ARG 9 5.491 3.447 2.040 55 HG2 ARG 9 HG2 ARG 9 7.530 2.769 4.117 56 HG3 ARG 9 HG1 ARG 9 7.874 3.975 2.876 57 HD2 ARG 9 HD2 ARG 9 5.312 4.575 3.853 58 HD3 ARG 9 HD1 ARG 9 6.299 4.215 5.269 59 HE ARG 9 HE ARG 9 6.516 6.496 3.543 60 HH11 ARG 9 HH11 ARG 9 8.232 4.417 5.750 61 HH12 ARG 9 HH12 ARG 9 9.424 5.599 6.167 62 HH21 ARG 9 HH21 ARG 9 8.046 8.081 4.049 63 HH22 ARG 9 HH22 ARG 9 9.315 7.739 5.173 64 H LYS 10 HN LYS 10 5.191 1.557 5.632 65 HA LYS 10 HA LYS 10 2.754 3.196 5.673 66 HB2 LYS 10 HB2 LYS 10 2.063 0.860 5.898 67 HB3 LYS 10 HB1 LYS 10 3.186 0.641 7.233 68 HG2 LYS 10 HG2 LYS 10 1.916 2.357 8.506 69 HG3 LYS 10 HG1 LYS 10 0.738 2.391 7.191 70 HD2 LYS 10 HD2 LYS 10 -0.208 0.459 7.836 71 HD3 LYS 10 HD1 LYS 10 1.351 -0.300 8.165 72 HE2 LYS 10 HE2 LYS 10 0.541 1.822 10.041 73 HE3 LYS 10 HE1 LYS 10 -0.445 0.361 10.072 74 HZ1 LYS 10 HZ1 LYS 10 1.517 0.395 11.614 75 HZ2 LYS 10 HZ2 LYS 10 2.512 0.300 10.249 76 HZ3 LYS 10 HZ3 LYS 10 1.425 -0.951 10.591 77 H PHE 11 HN PHE 11 5.351 1.755 7.626 78 HA PHE 11 HA PHE 11 5.047 3.483 9.838 79 HB2 PHE 11 HB2 PHE 11 6.589 1.256 9.249 80 HB3 PHE 11 HB1 PHE 11 7.778 2.543 9.414 81 HD1 PHE 11 HD1 PHE 11 4.871 1.006 11.144 82 HD2 PHE 11 HD2 PHE 11 8.502 3.192 11.516 83 HE1 PHE 11 HE1 PHE 11 4.734 0.807 13.593 84 HE2 PHE 11 HE2 PHE 11 8.374 2.997 13.966 85 HZ PHE 11 HZ PHE 11 6.487 1.803 15.007 86 H ALA 12 HN ALA 12 5.504 5.567 10.024 87 HA ALA 12 HA ALA 12 7.627 6.710 8.336 88 HB1 ALA 12 HB1 ALA 12 6.256 8.760 8.099 89 HB2 ALA 12 HB2 ALA 12 4.917 7.916 8.880 90 HB3 ALA 12 HB3 ALA 12 5.534 7.347 7.329 91 H1 ACT 16 H1 ACT 3 2.841 -3.925 -6.470 92 H2 ACT 16 H2 ACT 3 3.509 -2.353 -6.911 93 H3 ACT 16 H3 ACT 3 2.799 -3.389 -8.149 94 H1 ACT 17 H1 ACT 4 -2.276 -4.559 -9.437 95 H2 ACT 17 H2 ACT 4 -2.178 -3.149 -10.493 96 H3 ACT 17 H3 ACT 4 -3.628 -3.429 -9.525 Start of MODEL 9 1 H2 PRO 1 HT1 PRO 1 -11.940 -5.047 -3.027 2 H3 PRO 1 HT2 PRO 1 -12.386 -6.533 -2.481 3 HA PRO 1 HA PRO 1 -10.745 -7.322 -3.409 4 HB2 PRO 1 HB2 PRO 1 -11.343 -6.718 -6.187 5 HB3 PRO 1 HB1 PRO 1 -11.405 -8.271 -5.342 6 HG2 PRO 1 HG2 PRO 1 -13.630 -6.948 -6.169 7 HG3 PRO 1 HG1 PRO 1 -13.603 -8.013 -4.752 8 HD2 PRO 1 HD2 PRO 1 -13.452 -5.014 -4.874 9 HD3 PRO 1 HD1 PRO 1 -14.394 -6.045 -3.780 10 H PHE 2 HN PHE 2 -11.503 -4.273 -5.071 11 HA PHE 2 HA PHE 2 -8.706 -3.806 -5.641 12 HB2 PHE 2 HB2 PHE 2 -11.129 -3.001 -6.808 13 HB3 PHE 2 HB1 PHE 2 -10.415 -1.527 -6.165 14 HD1 PHE 2 HD1 PHE 2 -9.673 -4.481 -8.262 15 HD2 PHE 2 HD2 PHE 2 -8.700 -0.451 -7.325 16 HE1 PHE 2 HE1 PHE 2 -8.160 -4.398 -10.206 17 HE2 PHE 2 HE2 PHE 2 -7.189 -0.354 -9.260 18 HZ PHE 2 HZ PHE 2 -6.916 -2.331 -10.706 19 H ALA 3 HN ALA 3 -9.007 -0.851 -5.330 20 HA ALA 3 HA ALA 3 -9.035 0.787 -3.662 21 HB1 ALA 3 HB1 ALA 3 -8.614 -1.202 -1.475 22 HB2 ALA 3 HB2 ALA 3 -10.226 -1.015 -2.167 23 HB3 ALA 3 HB3 ALA 3 -9.417 0.368 -1.430 24 H ASP 4 HN ASP 4 -7.071 0.838 -5.009 25 HA ASP 4 HA ASP 4 -4.670 -0.183 -3.762 26 HB2 ASP 4 HB2 ASP 4 -5.382 -0.168 -6.281 27 HB3 ASP 4 HB1 ASP 4 -4.711 1.445 -6.294 28 H SER 5 HN SER 5 -5.392 1.485 -1.953 29 HA SER 5 HA SER 5 -4.340 4.175 -2.493 30 HB2 SER 5 HB2 SER 5 -5.411 4.847 -0.407 31 HB3 SER 5 HB1 SER 5 -6.573 4.013 -1.427 32 HG SER 5 HG SER 5 -6.593 3.322 0.795 33 H ILE 6 HN ILE 6 -3.907 1.414 -0.361 34 HA ILE 6 HA ILE 6 -1.364 2.540 0.594 35 HB ILE 6 HB ILE 6 -2.891 0.156 1.697 36 HG12 ILE 6 HG12 ILE 6 -2.551 2.696 3.233 37 HG13 ILE 6 HG11 ILE 6 -3.796 2.633 1.989 38 HG21 ILE 6 HG21 ILE 6 -0.541 1.635 2.868 39 HG22 ILE 6 HG22 ILE 6 -0.428 0.114 1.984 40 HG23 ILE 6 HG23 ILE 6 -1.311 0.184 3.508 41 HD11 ILE 6 HD11 ILE 6 -3.560 0.726 4.303 42 HD12 ILE 6 HD12 ILE 6 -4.841 0.754 3.091 43 HD13 ILE 6 HD13 ILE 6 -4.660 2.101 4.215 44 H ASP 7 HN ASP 7 0.137 1.971 -0.820 45 HA ASP 7 HA ASP 7 -0.136 -0.671 -1.973 46 HB2 ASP 7 HB2 ASP 7 -0.309 1.690 -3.136 47 HB3 ASP 7 HB1 ASP 7 1.378 1.466 -3.428 48 H GLY 8 HN GLY 8 1.683 0.798 0.243 49 HA2 GLY 8 HA2 GLY 8 3.534 -0.541 1.163 50 HA3 GLY 8 HA1 GLY 8 4.133 -0.686 -0.483 51 H ARG 9 HN ARG 9 5.090 0.559 2.197 52 HA ARG 9 HA ARG 9 6.611 2.162 2.715 53 HB2 ARG 9 HB2 ARG 9 6.984 1.922 0.041 54 HB3 ARG 9 HB1 ARG 9 6.503 3.610 0.157 55 HG2 ARG 9 HG2 ARG 9 8.379 4.217 1.275 56 HG3 ARG 9 HG1 ARG 9 8.536 2.655 2.080 57 HD2 ARG 9 HD2 ARG 9 9.775 1.777 0.427 58 HD3 ARG 9 HD1 ARG 9 8.866 2.603 -0.837 59 HE ARG 9 HE ARG 9 11.344 3.397 0.171 60 HH11 ARG 9 HH11 ARG 9 8.232 4.792 -0.578 61 HH12 ARG 9 HH12 ARG 9 8.860 6.368 -0.907 62 HH21 ARG 9 HH21 ARG 9 12.212 5.436 -0.254 63 HH22 ARG 9 HH22 ARG 9 11.184 6.744 -0.723 64 H LYS 10 HN LYS 10 6.437 4.088 3.700 65 HA LYS 10 HA LYS 10 4.160 5.809 2.990 66 HB2 LYS 10 HB2 LYS 10 4.971 5.250 5.839 67 HB3 LYS 10 HB1 LYS 10 3.527 6.074 5.269 68 HG2 LYS 10 HG2 LYS 10 2.714 3.971 4.311 69 HG3 LYS 10 HG1 LYS 10 4.154 3.150 4.915 70 HD2 LYS 10 HD2 LYS 10 3.485 3.925 7.220 71 HD3 LYS 10 HD1 LYS 10 1.951 4.439 6.516 72 HE2 LYS 10 HE2 LYS 10 2.936 1.649 6.086 73 HE3 LYS 10 HE1 LYS 10 2.159 2.081 7.608 74 HZ1 LYS 10 HZ1 LYS 10 0.321 1.509 6.465 75 HZ2 LYS 10 HZ2 LYS 10 1.012 1.809 4.951 76 HZ3 LYS 10 HZ3 LYS 10 0.421 3.093 5.879 77 H PHE 11 HN PHE 11 6.919 5.736 5.253 78 HA PHE 11 HA PHE 11 7.338 8.573 4.921 79 HB2 PHE 11 HB2 PHE 11 8.485 6.427 6.643 80 HB3 PHE 11 HB1 PHE 11 9.456 7.871 6.372 81 HD1 PHE 11 HD1 PHE 11 8.566 10.091 7.049 82 HD2 PHE 11 HD2 PHE 11 6.621 6.453 8.088 83 HE1 PHE 11 HE1 PHE 11 7.303 11.272 8.800 84 HE2 PHE 11 HE2 PHE 11 5.353 7.627 9.841 85 HZ PHE 11 HZ PHE 11 5.694 10.039 10.198 86 H ALA 12 HN ALA 12 8.262 9.263 3.102 87 HA ALA 12 HA ALA 12 10.371 7.654 1.857 88 HB1 ALA 12 HB1 ALA 12 10.054 9.141 -0.091 89 HB2 ALA 12 HB2 ALA 12 8.798 10.000 0.800 90 HB3 ALA 12 HB3 ALA 12 8.577 8.301 0.379 91 H1 ACT 16 H1 ACT 3 3.312 -2.523 -7.762 92 H2 ACT 16 H2 ACT 3 2.605 -4.098 -7.401 93 H3 ACT 16 H3 ACT 3 3.295 -3.123 -6.103 94 H1 ACT 17 H1 ACT 4 -3.580 -3.373 -9.524 95 H2 ACT 17 H2 ACT 4 -2.248 -4.525 -9.410 96 H3 ACT 17 H3 ACT 4 -2.110 -3.119 -10.467 Start of MODEL 10 1 H2 PRO 1 HT1 PRO 1 -12.864 -4.240 -2.440 2 H3 PRO 1 HT2 PRO 1 -12.713 -5.877 -2.351 3 HA PRO 1 HA PRO 1 -12.825 -6.183 -4.405 4 HB2 PRO 1 HB2 PRO 1 -14.516 -4.207 -5.520 5 HB3 PRO 1 HB1 PRO 1 -14.891 -5.913 -5.250 6 HG2 PRO 1 HG2 PRO 1 -15.507 -3.550 -3.557 7 HG3 PRO 1 HG1 PRO 1 -16.429 -5.048 -3.780 8 HD2 PRO 1 HD2 PRO 1 -15.062 -4.619 -1.532 9 HD3 PRO 1 HD1 PRO 1 -15.102 -6.233 -2.268 10 H PHE 2 HN PHE 2 -10.669 -5.265 -4.040 11 HA PHE 2 HA PHE 2 -8.968 -4.150 -5.123 12 HB2 PHE 2 HB2 PHE 2 -11.112 -3.198 -6.601 13 HB3 PHE 2 HB1 PHE 2 -10.363 -1.739 -5.969 14 HD1 PHE 2 HD1 PHE 2 -9.225 -5.006 -7.352 15 HD2 PHE 2 HD2 PHE 2 -8.837 -0.770 -7.402 16 HE1 PHE 2 HE1 PHE 2 -7.504 -5.184 -9.104 17 HE2 PHE 2 HE2 PHE 2 -7.125 -0.938 -9.152 18 HZ PHE 2 HZ PHE 2 -6.454 -3.147 -10.007 19 H ALA 3 HN ALA 3 -8.871 -1.168 -5.099 20 HA ALA 3 HA ALA 3 -8.998 0.612 -3.514 21 HB1 ALA 3 HB1 ALA 3 -9.026 0.280 -1.169 22 HB2 ALA 3 HB2 ALA 3 -8.572 -1.416 -1.329 23 HB3 ALA 3 HB3 ALA 3 -10.172 -0.879 -1.843 24 H ASP 4 HN ASP 4 -7.103 0.717 -4.907 25 HA ASP 4 HA ASP 4 -4.618 -0.215 -3.734 26 HB2 ASP 4 HB2 ASP 4 -5.408 -0.319 -6.218 27 HB3 ASP 4 HB1 ASP 4 -4.824 1.325 -6.313 28 H SER 5 HN SER 5 -5.391 1.504 -1.968 29 HA SER 5 HA SER 5 -4.404 4.193 -2.619 30 HB2 SER 5 HB2 SER 5 -5.463 4.918 -0.544 31 HB3 SER 5 HB1 SER 5 -6.618 4.022 -1.518 32 HG SER 5 HG SER 5 -6.379 2.265 -0.180 33 H ILE 6 HN ILE 6 -3.864 1.509 -0.419 34 HA ILE 6 HA ILE 6 -1.348 2.739 0.480 35 HB ILE 6 HB ILE 6 -2.634 0.255 1.643 36 HG12 ILE 6 HG12 ILE 6 -2.949 2.327 3.499 37 HG13 ILE 6 HG11 ILE 6 -3.457 3.019 1.962 38 HG21 ILE 6 HG21 ILE 6 -0.830 2.085 3.142 39 HG22 ILE 6 HG22 ILE 6 -0.134 1.002 1.938 40 HG23 ILE 6 HG23 ILE 6 -1.050 0.342 3.293 41 HD11 ILE 6 HD11 ILE 6 -5.051 1.600 3.621 42 HD12 ILE 6 HD12 ILE 6 -4.514 0.343 2.506 43 HD13 ILE 6 HD13 ILE 6 -5.320 1.785 1.888 44 H ASP 7 HN ASP 7 0.139 2.210 -0.965 45 HA ASP 7 HA ASP 7 -0.039 -0.469 -2.053 46 HB2 ASP 7 HB2 ASP 7 -0.353 1.856 -3.263 47 HB3 ASP 7 HB1 ASP 7 1.335 1.704 -3.592 48 H GLY 8 HN GLY 8 1.767 1.154 0.073 49 HA2 GLY 8 HA2 GLY 8 4.334 -0.019 -0.779 50 HA3 GLY 8 HA1 GLY 8 4.176 1.363 0.288 51 H ARG 9 HN ARG 9 1.838 -0.736 1.178 52 HA ARG 9 HA ARG 9 3.285 -2.685 2.640 53 HB2 ARG 9 HB2 ARG 9 3.838 -0.565 3.903 54 HB3 ARG 9 HB1 ARG 9 2.134 -0.463 4.326 55 HG2 ARG 9 HG2 ARG 9 2.308 -2.036 5.904 56 HG3 ARG 9 HG1 ARG 9 3.344 -3.059 4.908 57 HD2 ARG 9 HD2 ARG 9 5.254 -1.604 5.429 58 HD3 ARG 9 HD1 ARG 9 4.211 -0.618 6.452 59 HE ARG 9 HE ARG 9 4.457 -2.170 8.100 60 HH11 ARG 9 HH11 ARG 9 5.245 -3.658 5.050 61 HH12 ARG 9 HH12 ARG 9 5.766 -5.152 5.746 62 HH21 ARG 9 HH21 ARG 9 5.128 -4.100 9.067 63 HH22 ARG 9 HH22 ARG 9 5.698 -5.411 8.093 64 H LYS 10 HN LYS 10 1.942 -4.334 2.928 65 HA LYS 10 HA LYS 10 -0.836 -3.875 3.645 66 HB2 LYS 10 HB2 LYS 10 -0.710 -3.869 1.128 67 HB3 LYS 10 HB1 LYS 10 -0.160 -5.537 1.216 68 HG2 LYS 10 HG2 LYS 10 -2.389 -5.859 0.870 69 HG3 LYS 10 HG1 LYS 10 -2.347 -5.846 2.636 70 HD2 LYS 10 HD2 LYS 10 -3.438 -3.864 2.778 71 HD3 LYS 10 HD1 LYS 10 -2.683 -3.223 1.318 72 HE2 LYS 10 HE2 LYS 10 -4.615 -5.460 1.022 73 HE3 LYS 10 HE1 LYS 10 -5.255 -3.864 1.411 74 HZ1 LYS 10 HZ1 LYS 10 -3.743 -3.127 -0.542 75 HZ2 LYS 10 HZ2 LYS 10 -5.244 -3.832 -0.869 76 HZ3 LYS 10 HZ3 LYS 10 -3.833 -4.753 -1.002 77 H PHE 11 HN PHE 11 1.605 -6.293 2.740 78 HA PHE 11 HA PHE 11 0.446 -8.119 4.733 79 HB2 PHE 11 HB2 PHE 11 2.434 -8.851 2.584 80 HB3 PHE 11 HB1 PHE 11 1.432 -9.934 3.543 81 HD1 PHE 11 HD1 PHE 11 -1.173 -9.471 3.304 82 HD2 PHE 11 HD2 PHE 11 1.784 -8.415 0.432 83 HE1 PHE 11 HE1 PHE 11 -2.897 -9.435 1.548 84 HE2 PHE 11 HE2 PHE 11 0.066 -8.375 -1.329 85 HZ PHE 11 HZ PHE 11 -2.279 -8.885 -0.772 86 H ALA 12 HN ALA 12 1.969 -9.414 6.007 87 HA ALA 12 HA ALA 12 4.634 -8.268 6.335 88 HB1 ALA 12 HB1 ALA 12 4.388 -7.904 8.700 89 HB2 ALA 12 HB2 ALA 12 2.736 -8.522 8.663 90 HB3 ALA 12 HB3 ALA 12 3.129 -7.007 7.851 91 H1 ACT 16 H1 ACT 3 2.806 -3.468 -8.041 92 H2 ACT 16 H2 ACT 3 3.181 -3.339 -6.322 93 H3 ACT 16 H3 ACT 3 3.548 -1.997 -7.408 94 H1 ACT 17 H1 ACT 4 -3.513 -3.382 -9.553 95 H2 ACT 17 H2 ACT 4 -2.163 -4.511 -9.412 96 H3 ACT 17 H3 ACT 4 -2.046 -3.127 -10.499 Start of MODEL 11 1 H2 PRO 1 HT1 PRO 1 -14.409 -4.264 -5.152 2 H3 PRO 1 HT2 PRO 1 -14.936 -4.509 -3.612 3 HA PRO 1 HA PRO 1 -13.113 -5.215 -2.903 4 HB2 PRO 1 HB2 PRO 1 -11.796 -6.573 -5.010 5 HB3 PRO 1 HB1 PRO 1 -12.599 -7.287 -3.606 6 HG2 PRO 1 HG2 PRO 1 -13.634 -6.847 -6.356 7 HG3 PRO 1 HG1 PRO 1 -14.014 -8.137 -5.201 8 HD2 PRO 1 HD2 PRO 1 -15.765 -6.184 -5.679 9 HD3 PRO 1 HD1 PRO 1 -15.541 -6.811 -4.035 10 H PHE 2 HN PHE 2 -10.608 -5.277 -3.922 11 HA PHE 2 HA PHE 2 -8.944 -4.148 -5.047 12 HB2 PHE 2 HB2 PHE 2 -11.127 -3.229 -6.483 13 HB3 PHE 2 HB1 PHE 2 -10.384 -1.757 -5.872 14 HD1 PHE 2 HD2 PHE 2 -9.244 -5.015 -7.271 15 HD2 PHE 2 HD1 PHE 2 -8.885 -0.777 -7.329 16 HE1 PHE 2 HE2 PHE 2 -7.556 -5.182 -9.057 17 HE2 PHE 2 HE1 PHE 2 -7.206 -0.932 -9.111 18 HZ PHE 2 HZ PHE 2 -6.536 -3.138 -9.979 19 H ALA 3 HN ALA 3 -8.890 -1.162 -5.036 20 HA ALA 3 HA ALA 3 -8.984 0.624 -3.463 21 HB1 ALA 3 HB1 ALA 3 -10.129 -0.876 -1.770 22 HB2 ALA 3 HB2 ALA 3 -9.000 0.312 -1.120 23 HB3 ALA 3 HB3 ALA 3 -8.516 -1.378 -1.263 24 H ASP 4 HN ASP 4 -7.108 0.724 -4.879 25 HA ASP 4 HA ASP 4 -4.608 -0.204 -3.741 26 HB2 ASP 4 HB2 ASP 4 -5.433 -0.309 -6.213 27 HB3 ASP 4 HB1 ASP 4 -4.847 1.335 -6.317 28 H SER 5 HN SER 5 -5.379 1.522 -1.972 29 HA SER 5 HA SER 5 -4.381 4.205 -2.627 30 HB2 SER 5 HB2 SER 5 -5.420 4.931 -0.540 31 HB3 SER 5 HB1 SER 5 -6.588 4.041 -1.504 32 HG SER 5 HG SER 5 -5.329 3.319 0.886 33 H ILE 6 HN ILE 6 -3.841 1.515 -0.437 34 HA ILE 6 HA ILE 6 -1.304 2.718 0.437 35 HB ILE 6 HB ILE 6 -2.757 0.323 1.615 36 HG12 ILE 6 HG12 ILE 6 -2.421 2.798 3.207 37 HG13 ILE 6 HG11 ILE 6 -3.590 2.881 1.893 38 HG21 ILE 6 HG21 ILE 6 -0.357 0.196 1.907 39 HG22 ILE 6 HG22 ILE 6 -1.132 0.546 3.452 40 HG23 ILE 6 HG23 ILE 6 -0.325 1.835 2.559 41 HD11 ILE 6 HD11 ILE 6 -4.938 1.234 2.835 42 HD12 ILE 6 HD12 ILE 6 -4.423 2.210 4.210 43 HD13 ILE 6 HD13 ILE 6 -3.651 0.656 3.892 44 H ASP 7 HN ASP 7 0.171 2.161 -1.009 45 HA ASP 7 HA ASP 7 -0.069 -0.504 -2.115 46 HB2 ASP 7 HB2 ASP 7 -0.316 1.837 -3.304 47 HB3 ASP 7 HB1 ASP 7 1.367 1.644 -3.631 48 H GLY 8 HN GLY 8 1.747 0.993 0.062 49 HA2 GLY 8 HA2 GLY 8 4.105 -0.646 -0.512 50 HA3 GLY 8 HA1 GLY 8 4.340 1.066 -0.215 51 H ARG 9 HN ARG 9 4.342 -1.901 1.156 52 HA ARG 9 HA ARG 9 4.397 -0.775 3.837 53 HB2 ARG 9 HB2 ARG 9 2.040 -1.628 3.294 54 HB3 ARG 9 HB1 ARG 9 2.744 -3.240 3.327 55 HG2 ARG 9 HG2 ARG 9 2.880 -3.274 5.564 56 HG3 ARG 9 HG1 ARG 9 3.368 -1.581 5.664 57 HD2 ARG 9 HD2 ARG 9 1.258 -0.863 5.959 58 HD3 ARG 9 HD1 ARG 9 0.602 -2.002 4.783 59 HE ARG 9 HE ARG 9 0.008 -3.323 6.532 60 HH11 ARG 9 HH11 ARG 9 2.698 -1.346 7.530 61 HH12 ARG 9 HH12 ARG 9 2.717 -1.935 9.156 62 HH21 ARG 9 HH21 ARG 9 -0.015 -4.130 8.644 63 HH22 ARG 9 HH22 ARG 9 1.133 -3.562 9.806 64 H LYS 10 HN LYS 10 6.295 -1.390 4.614 65 HA LYS 10 HA LYS 10 7.313 -4.062 3.910 66 HB2 LYS 10 HB2 LYS 10 8.587 -1.423 4.150 67 HB3 LYS 10 HB1 LYS 10 9.473 -2.724 4.933 68 HG2 LYS 10 HG2 LYS 10 10.220 -2.363 2.638 69 HG3 LYS 10 HG1 LYS 10 9.530 -3.974 2.855 70 HD2 LYS 10 HD2 LYS 10 7.329 -2.858 2.044 71 HD3 LYS 10 HD1 LYS 10 8.402 -1.606 1.412 72 HE2 LYS 10 HE2 LYS 10 9.178 -4.382 0.804 73 HE3 LYS 10 HE1 LYS 10 7.687 -3.825 0.044 74 HZ1 LYS 10 HZ1 LYS 10 9.572 -3.387 -1.374 75 HZ2 LYS 10 HZ2 LYS 10 10.344 -2.512 -0.150 76 HZ3 LYS 10 HZ3 LYS 10 8.916 -1.921 -0.838 77 H PHE 11 HN PHE 11 7.775 -1.710 6.556 78 HA PHE 11 HA PHE 11 8.085 -3.875 8.453 79 HB2 PHE 11 HB2 PHE 11 8.969 -1.197 8.289 80 HB3 PHE 11 HB1 PHE 11 7.926 -1.288 9.705 81 HD1 PHE 11 HD2 PHE 11 10.629 -3.302 8.097 82 HD2 PHE 11 HD1 PHE 11 8.943 -1.778 11.695 83 HE1 PHE 11 HE2 PHE 11 12.473 -4.303 9.380 84 HE2 PHE 11 HE1 PHE 11 10.784 -2.776 12.985 85 HZ PHE 11 HZ PHE 11 12.553 -4.042 11.828 86 H ALA 12 HN ALA 12 6.654 -4.495 9.993 87 HA ALA 12 HA ALA 12 4.061 -3.093 10.059 88 HB1 ALA 12 HB1 ALA 12 3.457 -5.045 9.014 89 HB2 ALA 12 HB2 ALA 12 3.223 -5.492 10.703 90 HB3 ALA 12 HB3 ALA 12 4.680 -6.001 9.850 91 H1 ACT 16 H1 ACT 3 3.532 -2.013 -7.378 92 H2 ACT 16 H2 ACT 3 2.780 -3.360 -8.233 93 H3 ACT 16 H3 ACT 3 3.081 -3.473 -6.498 94 H1 ACT 17 H1 ACT 4 -3.587 -3.360 -9.585 95 H2 ACT 17 H2 ACT 4 -2.222 -4.476 -9.494 96 H3 ACT 17 H3 ACT 4 -2.146 -3.072 -10.560 Start of MODEL 12 1 H2 PRO 1 HT1 PRO 1 -10.296 -7.557 -5.506 2 H3 PRO 1 HT2 PRO 1 -11.937 -7.483 -5.416 3 HA PRO 1 HA PRO 1 -11.971 -6.222 -3.768 4 HB2 PRO 1 HB2 PRO 1 -9.758 -6.817 -2.115 5 HB3 PRO 1 HB1 PRO 1 -11.448 -7.264 -1.846 6 HG2 PRO 1 HG2 PRO 1 -9.242 -8.845 -3.060 7 HG3 PRO 1 HG1 PRO 1 -10.615 -9.393 -2.082 8 HD2 PRO 1 HD2 PRO 1 -10.572 -9.812 -4.714 9 HD3 PRO 1 HD1 PRO 1 -12.081 -9.357 -3.899 10 H PHE 2 HN PHE 2 -11.433 -4.396 -4.866 11 HA PHE 2 HA PHE 2 -8.675 -3.847 -5.542 12 HB2 PHE 2 HB2 PHE 2 -11.162 -3.113 -6.615 13 HB3 PHE 2 HB1 PHE 2 -10.466 -1.619 -6.002 14 HD1 PHE 2 HD2 PHE 2 -9.770 -4.540 -8.152 15 HD2 PHE 2 HD1 PHE 2 -8.779 -0.520 -7.197 16 HE1 PHE 2 HE2 PHE 2 -8.335 -4.421 -10.153 17 HE2 PHE 2 HE1 PHE 2 -7.343 -0.388 -9.185 18 HZ PHE 2 HZ PHE 2 -7.119 -2.343 -10.670 19 H ALA 3 HN ALA 3 -9.054 -0.901 -5.216 20 HA ALA 3 HA ALA 3 -9.042 0.739 -3.557 21 HB1 ALA 3 HB1 ALA 3 -9.401 0.327 -1.330 22 HB2 ALA 3 HB2 ALA 3 -8.531 -1.208 -1.359 23 HB3 ALA 3 HB3 ALA 3 -10.159 -1.104 -2.030 24 H ASP 4 HN ASP 4 -7.109 0.797 -4.957 25 HA ASP 4 HA ASP 4 -4.670 -0.189 -3.757 26 HB2 ASP 4 HB2 ASP 4 -5.440 -0.199 -6.259 27 HB3 ASP 4 HB1 ASP 4 -4.783 1.419 -6.298 28 H SER 5 HN SER 5 -5.366 1.485 -1.944 29 HA SER 5 HA SER 5 -4.353 4.180 -2.527 30 HB2 SER 5 HB2 SER 5 -5.381 4.858 -0.421 31 HB3 SER 5 HB1 SER 5 -6.558 4.007 -1.409 32 HG SER 5 HG SER 5 -6.376 2.234 -0.111 33 H ILE 6 HN ILE 6 -3.846 1.443 -0.384 34 HA ILE 6 HA ILE 6 -1.288 2.596 0.499 35 HB ILE 6 HB ILE 6 -2.696 0.172 1.660 36 HG12 ILE 6 HG12 ILE 6 -2.583 2.662 3.250 37 HG13 ILE 6 HG11 ILE 6 -3.690 2.688 1.881 38 HG21 ILE 6 HG21 ILE 6 -0.478 -0.021 2.259 39 HG22 ILE 6 HG22 ILE 6 -1.142 0.874 3.626 40 HG23 ILE 6 HG23 ILE 6 -0.246 1.725 2.367 41 HD11 ILE 6 HD11 ILE 6 -3.696 0.593 4.038 42 HD12 ILE 6 HD12 ILE 6 -4.871 0.784 2.737 43 HD13 ILE 6 HD13 ILE 6 -4.748 2.007 4.002 44 H ASP 7 HN ASP 7 0.183 2.023 -0.944 45 HA ASP 7 HA ASP 7 -0.099 -0.631 -2.066 46 HB2 ASP 7 HB2 ASP 7 -0.311 1.720 -3.248 47 HB3 ASP 7 HB1 ASP 7 1.371 1.501 -3.575 48 H GLY 8 HN GLY 8 1.764 0.882 0.089 49 HA2 GLY 8 HA2 GLY 8 3.771 -0.986 0.301 50 HA3 GLY 8 HA1 GLY 8 4.417 0.252 -0.766 51 H ARG 9 HN ARG 9 5.714 1.570 0.292 52 HA ARG 9 HA ARG 9 4.805 2.954 2.641 53 HB2 ARG 9 HB2 ARG 9 7.327 2.097 3.513 54 HB3 ARG 9 HB1 ARG 9 5.764 1.666 4.190 55 HG2 ARG 9 HG2 ARG 9 7.103 -0.308 3.747 56 HG3 ARG 9 HG1 ARG 9 5.659 -0.287 2.733 57 HD2 ARG 9 HD2 ARG 9 6.981 -0.580 0.971 58 HD3 ARG 9 HD1 ARG 9 7.624 1.036 1.249 59 HE ARG 9 HE ARG 9 8.887 -1.491 1.898 60 HH11 ARG 9 HH11 ARG 9 8.881 1.972 2.323 61 HH12 ARG 9 HH12 ARG 9 10.536 2.058 2.813 62 HH21 ARG 9 HH21 ARG 9 11.053 -1.433 2.532 63 HH22 ARG 9 HH22 ARG 9 11.805 0.072 2.935 64 H LYS 10 HN LYS 10 5.397 4.985 2.351 65 HA LYS 10 HA LYS 10 7.306 5.752 0.392 66 HB2 LYS 10 HB2 LYS 10 5.846 7.312 2.525 67 HB3 LYS 10 HB1 LYS 10 6.933 8.062 1.362 68 HG2 LYS 10 HG2 LYS 10 5.466 7.868 -0.343 69 HG3 LYS 10 HG1 LYS 10 4.814 6.338 0.246 70 HD2 LYS 10 HD2 LYS 10 3.219 7.347 1.492 71 HD3 LYS 10 HD1 LYS 10 4.268 8.698 1.928 72 HE2 LYS 10 HE2 LYS 10 3.989 9.332 -0.598 73 HE3 LYS 10 HE1 LYS 10 2.544 8.328 -0.480 74 HZ1 LYS 10 HZ1 LYS 10 3.086 10.515 1.437 75 HZ2 LYS 10 HZ2 LYS 10 1.619 9.736 1.121 76 HZ3 LYS 10 HZ3 LYS 10 2.279 10.790 -0.025 77 H PHE 11 HN PHE 11 7.314 6.663 3.836 78 HA PHE 11 HA PHE 11 10.066 7.249 3.892 79 HB2 PHE 11 HB2 PHE 11 8.367 6.488 6.270 80 HB3 PHE 11 HB1 PHE 11 9.818 7.484 6.268 81 HD1 PHE 11 HD2 PHE 11 9.635 9.596 4.641 82 HD2 PHE 11 HD1 PHE 11 6.354 7.563 6.432 83 HE1 PHE 11 HE2 PHE 11 8.252 11.614 4.386 84 HE2 PHE 11 HE1 PHE 11 4.964 9.578 6.180 85 HZ PHE 11 HZ PHE 11 5.912 11.607 5.156 86 H ALA 12 HN ALA 12 11.829 6.041 4.270 87 HA ALA 12 HA ALA 12 11.416 3.167 4.738 88 HB1 ALA 12 HB1 ALA 12 13.365 4.713 3.134 89 HB2 ALA 12 HB2 ALA 12 12.584 3.170 2.793 90 HB3 ALA 12 HB3 ALA 12 13.949 3.240 3.908 91 H1 ACT 16 H1 ACT 3 2.583 -3.852 -7.921 92 H2 ACT 16 H2 ACT 3 3.053 -3.516 -6.256 93 H3 ACT 16 H3 ACT 3 3.390 -2.336 -7.523 94 H1 ACT 17 H1 ACT 4 -3.699 -3.446 -9.490 95 H2 ACT 17 H2 ACT 4 -2.325 -4.555 -9.442 96 H3 ACT 17 H3 ACT 4 -2.279 -3.140 -10.493 Start of MODEL 13 1 H2 PRO 1 HT1 PRO 1 -10.838 -7.370 -5.580 2 H3 PRO 1 HT2 PRO 1 -12.459 -7.142 -5.412 3 HA PRO 1 HA PRO 1 -12.305 -6.012 -3.676 4 HB2 PRO 1 HB2 PRO 1 -10.091 -6.938 -2.181 5 HB3 PRO 1 HB1 PRO 1 -11.804 -7.236 -1.858 6 HG2 PRO 1 HG2 PRO 1 -9.825 -8.933 -3.285 7 HG3 PRO 1 HG1 PRO 1 -11.207 -9.413 -2.284 8 HD2 PRO 1 HD2 PRO 1 -11.313 -9.639 -4.937 9 HD3 PRO 1 HD1 PRO 1 -12.733 -9.098 -4.021 10 H PHE 2 HN PHE 2 -11.634 -4.260 -4.896 11 HA PHE 2 HA PHE 2 -8.822 -3.894 -5.469 12 HB2 PHE 2 HB2 PHE 2 -11.217 -3.030 -6.652 13 HB3 PHE 2 HB1 PHE 2 -10.458 -1.570 -6.030 14 HD1 PHE 2 HD2 PHE 2 -9.736 -4.605 -8.029 15 HD2 PHE 2 HD1 PHE 2 -8.782 -0.536 -7.261 16 HE1 PHE 2 HE2 PHE 2 -8.227 -4.595 -9.977 17 HE2 PHE 2 HE1 PHE 2 -7.274 -0.512 -9.199 18 HZ PHE 2 HZ PHE 2 -6.993 -2.545 -10.562 19 H ALA 3 HN ALA 3 -9.007 -0.934 -5.208 20 HA ALA 3 HA ALA 3 -9.049 0.728 -3.544 21 HB1 ALA 3 HB1 ALA 3 -9.287 0.313 -1.270 22 HB2 ALA 3 HB2 ALA 3 -8.599 -1.306 -1.390 23 HB3 ALA 3 HB3 ALA 3 -10.223 -0.991 -1.999 24 H ASP 4 HN ASP 4 -7.120 0.780 -4.946 25 HA ASP 4 HA ASP 4 -4.679 -0.206 -3.745 26 HB2 ASP 4 HB2 ASP 4 -5.450 -0.235 -6.245 27 HB3 ASP 4 HB1 ASP 4 -4.800 1.386 -6.296 28 H SER 5 HN SER 5 -5.367 1.475 -1.938 29 HA SER 5 HA SER 5 -4.365 4.170 -2.542 30 HB2 SER 5 HB2 SER 5 -5.391 4.858 -0.438 31 HB3 SER 5 HB1 SER 5 -6.566 3.995 -1.418 32 HG SER 5 HG SER 5 -6.515 2.325 -0.056 33 H ILE 6 HN ILE 6 -3.830 1.440 -0.395 34 HA ILE 6 HA ILE 6 -1.285 2.624 0.488 35 HB ILE 6 HB ILE 6 -2.738 0.220 1.647 36 HG12 ILE 6 HG12 ILE 6 -2.844 1.961 3.656 37 HG13 ILE 6 HG11 ILE 6 -2.812 3.123 2.334 38 HG21 ILE 6 HG21 ILE 6 -0.663 1.637 3.187 39 HG22 ILE 6 HG22 ILE 6 -0.102 0.724 1.788 40 HG23 ILE 6 HG23 ILE 6 -1.009 -0.087 3.064 41 HD11 ILE 6 HD11 ILE 6 -4.953 1.366 3.241 42 HD12 ILE 6 HD12 ILE 6 -4.714 1.363 1.493 43 HD13 ILE 6 HD13 ILE 6 -5.025 2.880 2.339 44 H ASP 7 HN ASP 7 0.184 2.078 -0.969 45 HA ASP 7 HA ASP 7 -0.052 -0.587 -2.079 46 HB2 ASP 7 HB2 ASP 7 -0.338 1.752 -3.266 47 HB3 ASP 7 HB1 ASP 7 1.343 1.575 -3.615 48 H GLY 8 HN GLY 8 1.797 0.957 0.056 49 HA2 GLY 8 HA2 GLY 8 4.006 -0.846 -0.206 50 HA3 GLY 8 HA1 GLY 8 4.448 0.804 -0.616 51 H ARG 9 HN ARG 9 4.615 -1.336 1.772 52 HA ARG 9 HA ARG 9 5.052 -1.220 4.000 53 HB2 ARG 9 HB2 ARG 9 6.548 0.617 3.355 54 HB3 ARG 9 HB1 ARG 9 5.212 1.753 3.481 55 HG2 ARG 9 HG2 ARG 9 6.426 2.007 5.463 56 HG3 ARG 9 HG1 ARG 9 5.023 1.033 5.909 57 HD2 ARG 9 HD2 ARG 9 6.305 -0.951 5.981 58 HD3 ARG 9 HD1 ARG 9 7.670 -0.187 5.166 59 HE ARG 9 HE ARG 9 8.371 0.631 7.184 60 HH11 ARG 9 HH11 ARG 9 5.064 -0.429 7.470 61 HH12 ARG 9 HH12 ARG 9 4.996 -0.234 9.188 62 HH21 ARG 9 HH21 ARG 9 8.341 0.904 9.429 63 HH22 ARG 9 HH22 ARG 9 6.910 0.544 10.333 64 H LYS 10 HN LYS 10 3.438 -1.776 5.291 65 HA LYS 10 HA LYS 10 1.651 0.174 6.360 66 HB2 LYS 10 HB2 LYS 10 -0.352 -1.451 5.579 67 HB3 LYS 10 HB1 LYS 10 0.117 -0.003 4.702 68 HG2 LYS 10 HG2 LYS 10 -0.203 -1.902 3.208 69 HG3 LYS 10 HG1 LYS 10 1.465 -1.331 3.181 70 HD2 LYS 10 HD2 LYS 10 2.117 -3.138 4.685 71 HD3 LYS 10 HD1 LYS 10 0.445 -3.696 4.756 72 HE2 LYS 10 HE2 LYS 10 1.472 -3.413 2.036 73 HE3 LYS 10 HE1 LYS 10 2.359 -4.588 3.005 74 HZ1 LYS 10 HZ1 LYS 10 -0.118 -5.287 3.598 75 HZ2 LYS 10 HZ2 LYS 10 0.716 -5.928 2.274 76 HZ3 LYS 10 HZ3 LYS 10 -0.388 -4.667 2.047 77 H PHE 11 HN PHE 11 3.587 -1.765 7.283 78 HA PHE 11 HA PHE 11 1.834 -3.397 9.001 79 HB2 PHE 11 HB2 PHE 11 4.601 -4.127 8.016 80 HB3 PHE 11 HB1 PHE 11 3.601 -5.096 9.092 81 HD1 PHE 11 HD1 PHE 11 1.019 -5.158 7.950 82 HD2 PHE 11 HD2 PHE 11 4.783 -5.127 5.969 83 HE1 PHE 11 HE1 PHE 11 0.003 -6.277 6.011 84 HE2 PHE 11 HE2 PHE 11 3.774 -6.245 4.024 85 HZ PHE 11 HZ PHE 11 1.380 -6.823 4.043 86 H ALA 12 HN ALA 12 1.888 -2.720 11.032 87 HA ALA 12 HA ALA 12 4.276 -1.308 11.998 88 HB1 ALA 12 HB1 ALA 12 1.388 -1.213 12.772 89 HB2 ALA 12 HB2 ALA 12 2.471 0.105 12.328 90 HB3 ALA 12 HB3 ALA 12 2.635 -0.677 13.900 91 H1 ACT 16 H1 ACT 3 3.453 -2.563 -6.544 92 H2 ACT 16 H2 ACT 3 2.976 -2.930 -8.202 93 H3 ACT 16 H3 ACT 3 2.663 -4.096 -6.915 94 H1 ACT 17 H1 ACT 4 -3.684 -3.489 -9.462 95 H2 ACT 17 H2 ACT 4 -2.333 -4.621 -9.353 96 H3 ACT 17 H3 ACT 4 -2.242 -3.241 -10.447 Start of MODEL 14 1 H2 PRO 1 HT1 PRO 1 -12.082 -5.966 -5.858 2 H3 PRO 1 HT2 PRO 1 -13.248 -6.526 -4.841 3 HA PRO 1 HA PRO 1 -12.046 -6.048 -3.260 4 HB2 PRO 1 HB2 PRO 1 -9.779 -7.803 -3.745 5 HB3 PRO 1 HB1 PRO 1 -11.048 -7.927 -2.521 6 HG2 PRO 1 HG2 PRO 1 -10.864 -9.624 -4.634 7 HG3 PRO 1 HG1 PRO 1 -12.402 -9.198 -3.862 8 HD2 PRO 1 HD2 PRO 1 -11.185 -8.116 -6.387 9 HD3 PRO 1 HD1 PRO 1 -12.862 -8.600 -6.070 10 H PHE 2 HN PHE 2 -11.659 -4.155 -5.064 11 HA PHE 2 HA PHE 2 -8.840 -3.793 -5.605 12 HB2 PHE 2 HB2 PHE 2 -11.219 -2.902 -6.799 13 HB3 PHE 2 HB1 PHE 2 -10.458 -1.455 -6.151 14 HD1 PHE 2 HD1 PHE 2 -9.759 -4.458 -8.201 15 HD2 PHE 2 HD2 PHE 2 -8.740 -0.425 -7.334 16 HE1 PHE 2 HE1 PHE 2 -8.228 -4.434 -10.131 17 HE2 PHE 2 HE2 PHE 2 -7.212 -0.386 -9.255 18 HZ PHE 2 HZ PHE 2 -6.952 -2.394 -10.659 19 H ALA 3 HN ALA 3 -9.016 -0.836 -5.304 20 HA ALA 3 HA ALA 3 -9.050 0.806 -3.626 21 HB1 ALA 3 HB1 ALA 3 -8.680 -1.269 -1.492 22 HB2 ALA 3 HB2 ALA 3 -10.285 -0.898 -2.121 23 HB3 ALA 3 HB3 ALA 3 -9.324 0.368 -1.355 24 H ASP 4 HN ASP 4 -7.095 0.843 -4.990 25 HA ASP 4 HA ASP 4 -4.693 -0.197 -3.758 26 HB2 ASP 4 HB2 ASP 4 -5.422 -0.184 -6.272 27 HB3 ASP 4 HB1 ASP 4 -4.743 1.425 -6.293 28 H SER 5 HN SER 5 -5.374 1.472 -1.941 29 HA SER 5 HA SER 5 -4.329 4.160 -2.499 30 HB2 SER 5 HB2 SER 5 -5.374 4.838 -0.402 31 HB3 SER 5 HB1 SER 5 -6.548 4.001 -1.406 32 HG SER 5 HG SER 5 -5.380 3.219 0.995 33 H ILE 6 HN ILE 6 -3.868 1.405 -0.364 34 HA ILE 6 HA ILE 6 -1.315 2.539 0.559 35 HB ILE 6 HB ILE 6 -2.778 0.126 1.680 36 HG12 ILE 6 HG12 ILE 6 -2.802 2.092 3.637 37 HG13 ILE 6 HG11 ILE 6 -3.176 2.980 2.163 38 HG21 ILE 6 HG21 ILE 6 -0.201 1.438 2.234 39 HG22 ILE 6 HG22 ILE 6 -0.691 -0.243 2.446 40 HG23 ILE 6 HG23 ILE 6 -1.143 0.966 3.649 41 HD11 ILE 6 HD11 ILE 6 -5.269 2.385 2.805 42 HD12 ILE 6 HD12 ILE 6 -4.732 0.888 3.567 43 HD13 ILE 6 HD13 ILE 6 -4.863 0.985 1.812 44 H ASP 7 HN ASP 7 0.167 1.976 -0.879 45 HA ASP 7 HA ASP 7 -0.105 -0.672 -2.015 46 HB2 ASP 7 HB2 ASP 7 -0.324 1.680 -3.192 47 HB3 ASP 7 HB1 ASP 7 1.361 1.471 -3.512 48 H GLY 8 HN GLY 8 1.767 0.871 0.130 49 HA2 GLY 8 HA2 GLY 8 3.691 -0.860 0.661 50 HA3 GLY 8 HA1 GLY 8 4.358 -0.108 -0.777 51 H ARG 9 HN ARG 9 5.729 1.439 -0.395 52 HA ARG 9 HA ARG 9 5.281 3.650 1.261 53 HB2 ARG 9 HB2 ARG 9 5.734 1.688 2.931 54 HB3 ARG 9 HB1 ARG 9 7.413 1.920 2.465 55 HG2 ARG 9 HG2 ARG 9 7.341 3.295 4.265 56 HG3 ARG 9 HG1 ARG 9 6.840 4.441 3.020 57 HD2 ARG 9 HD2 ARG 9 4.652 2.884 4.203 58 HD3 ARG 9 HD1 ARG 9 5.484 3.953 5.332 59 HE ARG 9 HE ARG 9 3.666 4.730 3.319 60 HH11 ARG 9 HH11 ARG 9 6.668 5.702 4.798 61 HH12 ARG 9 HH12 ARG 9 6.450 7.387 4.475 62 HH21 ARG 9 HH21 ARG 9 3.329 6.919 2.869 63 HH22 ARG 9 HH22 ARG 9 4.500 8.099 3.349 64 H LYS 10 HN LYS 10 6.225 5.065 -0.057 65 HA LYS 10 HA LYS 10 9.018 4.568 -0.847 66 HB2 LYS 10 HB2 LYS 10 7.033 6.030 -2.582 67 HB3 LYS 10 HB1 LYS 10 8.636 5.458 -3.020 68 HG2 LYS 10 HG2 LYS 10 7.739 3.592 -3.793 69 HG3 LYS 10 HG1 LYS 10 7.171 3.205 -2.169 70 HD2 LYS 10 HD2 LYS 10 5.279 4.958 -2.867 71 HD3 LYS 10 HD1 LYS 10 5.711 4.366 -4.473 72 HE2 LYS 10 HE2 LYS 10 5.427 2.030 -3.540 73 HE3 LYS 10 HE1 LYS 10 4.705 2.783 -2.118 74 HZ1 LYS 10 HZ1 LYS 10 3.272 2.002 -4.179 75 HZ2 LYS 10 HZ2 LYS 10 3.643 3.560 -4.724 76 HZ3 LYS 10 HZ3 LYS 10 2.843 3.350 -3.249 77 H PHE 11 HN PHE 11 6.504 7.052 -0.434 78 HA PHE 11 HA PHE 11 8.549 9.096 -0.055 79 HB2 PHE 11 HB2 PHE 11 6.990 10.236 -1.197 80 HB3 PHE 11 HB1 PHE 11 5.756 9.024 -0.879 81 HD1 PHE 11 HD1 PHE 11 7.605 11.714 0.892 82 HD2 PHE 11 HD2 PHE 11 3.940 9.643 0.343 83 HE1 PHE 11 HE1 PHE 11 6.502 13.273 2.454 84 HE2 PHE 11 HE2 PHE 11 2.818 11.193 1.899 85 HZ PHE 11 HZ PHE 11 4.102 13.011 2.958 86 H ALA 12 HN ALA 12 9.057 9.988 1.864 87 HA ALA 12 HA ALA 12 7.858 8.796 4.250 88 HB1 ALA 12 HB1 ALA 12 9.861 10.262 5.249 89 HB2 ALA 12 HB2 ALA 12 10.465 10.034 3.608 90 HB3 ALA 12 HB3 ALA 12 10.088 8.633 4.611 91 H1 ACT 16 H1 ACT 3 2.551 -4.111 -7.515 92 H2 ACT 16 H2 ACT 3 3.223 -3.223 -6.147 93 H3 ACT 16 H3 ACT 3 3.284 -2.527 -7.766 94 H1 ACT 17 H1 ACT 4 -3.661 -3.453 -9.483 95 H2 ACT 17 H2 ACT 4 -2.303 -4.578 -9.407 96 H3 ACT 17 H3 ACT 4 -2.223 -3.168 -10.464 Start of MODEL 15 1 H2 PRO 1 HT1 PRO 1 -9.716 -8.034 -4.347 2 H3 PRO 1 HT2 PRO 1 -11.253 -8.620 -4.388 3 HA PRO 1 HA PRO 1 -11.934 -6.694 -4.451 4 HB2 PRO 1 HB2 PRO 1 -11.026 -5.704 -1.878 5 HB3 PRO 1 HB1 PRO 1 -12.659 -6.154 -2.390 6 HG2 PRO 1 HG2 PRO 1 -11.204 -7.612 -0.610 7 HG3 PRO 1 HG1 PRO 1 -12.427 -8.318 -1.681 8 HD2 PRO 1 HD2 PRO 1 -9.439 -8.273 -1.987 9 HD3 PRO 1 HD1 PRO 1 -10.573 -9.610 -2.261 10 H PHE 2 HN PHE 2 -11.466 -4.469 -4.804 11 HA PHE 2 HA PHE 2 -8.680 -3.995 -5.425 12 HB2 PHE 2 HB2 PHE 2 -11.125 -3.229 -6.572 13 HB3 PHE 2 HB1 PHE 2 -10.412 -1.740 -5.968 14 HD1 PHE 2 HD1 PHE 2 -9.642 -4.744 -7.989 15 HD2 PHE 2 HD2 PHE 2 -8.762 -0.661 -7.204 16 HE1 PHE 2 HE1 PHE 2 -8.161 -4.688 -9.958 17 HE2 PHE 2 HE2 PHE 2 -7.285 -0.590 -9.165 18 HZ PHE 2 HZ PHE 2 -6.980 -2.608 -10.548 19 H ALA 3 HN ALA 3 -8.980 -1.042 -5.168 20 HA ALA 3 HA ALA 3 -9.039 0.626 -3.519 21 HB1 ALA 3 HB1 ALA 3 -10.155 -1.131 -1.959 22 HB2 ALA 3 HB2 ALA 3 -9.277 0.223 -1.248 23 HB3 ALA 3 HB3 ALA 3 -8.520 -1.366 -1.343 24 H ASP 4 HN ASP 4 -7.117 0.716 -4.928 25 HA ASP 4 HA ASP 4 -4.648 -0.205 -3.732 26 HB2 ASP 4 HB2 ASP 4 -5.431 -0.270 -6.228 27 HB3 ASP 4 HB1 ASP 4 -4.817 1.364 -6.295 28 H SER 5 HN SER 5 -5.365 1.476 -1.935 29 HA SER 5 HA SER 5 -4.430 4.189 -2.567 30 HB2 SER 5 HB2 SER 5 -5.458 4.870 -0.462 31 HB3 SER 5 HB1 SER 5 -6.619 3.971 -1.426 32 HG SER 5 HG SER 5 -6.091 3.471 1.007 33 H ILE 6 HN ILE 6 -3.829 1.497 -0.387 34 HA ILE 6 HA ILE 6 -1.299 2.735 0.457 35 HB ILE 6 HB ILE 6 -2.629 0.289 1.662 36 HG12 ILE 6 HG12 ILE 6 -2.564 2.823 3.196 37 HG13 ILE 6 HG11 ILE 6 -3.708 2.758 1.859 38 HG21 ILE 6 HG21 ILE 6 -0.513 2.052 2.870 39 HG22 ILE 6 HG22 ILE 6 -0.138 0.629 1.898 40 HG23 ILE 6 HG23 ILE 6 -1.039 0.455 3.403 41 HD11 ILE 6 HD11 ILE 6 -5.047 1.286 2.906 42 HD12 ILE 6 HD12 ILE 6 -4.279 1.955 4.345 43 HD13 ILE 6 HD13 ILE 6 -3.702 0.434 3.665 44 H ASP 7 HN ASP 7 0.177 2.186 -0.990 45 HA ASP 7 HA ASP 7 -0.037 -0.489 -2.075 46 HB2 ASP 7 HB2 ASP 7 -0.334 1.836 -3.284 47 HB3 ASP 7 HB1 ASP 7 1.350 1.666 -3.627 48 H GLY 8 HN GLY 8 1.802 1.097 0.044 49 HA2 GLY 8 HA2 GLY 8 4.252 -0.374 -0.694 50 HA3 GLY 8 HA1 GLY 8 4.321 1.263 -0.058 51 H ARG 9 HN ARG 9 5.403 0.902 1.811 52 HA ARG 9 HA ARG 9 4.075 0.178 4.110 53 HB2 ARG 9 HB2 ARG 9 4.962 -2.131 2.621 54 HB3 ARG 9 HB1 ARG 9 5.785 -2.060 4.174 55 HG2 ARG 9 HG2 ARG 9 2.800 -1.940 3.798 56 HG3 ARG 9 HG1 ARG 9 3.714 -3.385 4.238 57 HD2 ARG 9 HD2 ARG 9 4.615 -1.732 6.127 58 HD3 ARG 9 HD1 ARG 9 3.040 -0.988 5.848 59 HE ARG 9 HE ARG 9 2.066 -2.762 6.904 60 HH11 ARG 9 HH11 ARG 9 5.297 -3.659 5.952 61 HH12 ARG 9 HH12 ARG 9 5.272 -5.183 6.769 62 HH21 ARG 9 HH21 ARG 9 1.978 -4.741 7.991 63 HH22 ARG 9 HH22 ARG 9 3.332 -5.816 7.960 64 H LYS 10 HN LYS 10 5.213 0.908 5.809 65 HA LYS 10 HA LYS 10 8.061 1.501 5.364 66 HB2 LYS 10 HB2 LYS 10 6.328 3.361 5.842 67 HB3 LYS 10 HB1 LYS 10 6.366 2.768 7.497 68 HG2 LYS 10 HG2 LYS 10 8.764 3.193 7.594 69 HG3 LYS 10 HG1 LYS 10 8.726 3.784 5.939 70 HD2 LYS 10 HD2 LYS 10 8.282 5.211 8.345 71 HD3 LYS 10 HD1 LYS 10 8.257 5.815 6.687 72 HE2 LYS 10 HE2 LYS 10 5.933 5.146 6.487 73 HE3 LYS 10 HE1 LYS 10 5.961 4.551 8.142 74 HZ1 LYS 10 HZ1 LYS 10 5.013 6.673 8.277 75 HZ2 LYS 10 HZ2 LYS 10 6.128 7.351 7.201 76 HZ3 LYS 10 HZ3 LYS 10 6.618 6.912 8.759 77 H PHE 11 HN PHE 11 5.778 0.470 7.891 78 HA PHE 11 HA PHE 11 8.022 -0.899 9.226 79 HB2 PHE 11 HB2 PHE 11 5.836 0.781 10.285 80 HB3 PHE 11 HB1 PHE 11 6.164 -0.689 11.197 81 HD1 PHE 11 HD2 PHE 11 8.437 -1.067 12.134 82 HD2 PHE 11 HD1 PHE 11 7.290 2.634 10.376 83 HE1 PHE 11 HE2 PHE 11 10.333 0.043 13.242 84 HE2 PHE 11 HE1 PHE 11 9.184 3.751 11.481 85 HZ PHE 11 HZ PHE 11 10.708 2.455 12.916 86 H ALA 12 HN ALA 12 7.274 -2.787 10.590 87 HA ALA 12 HA ALA 12 6.001 -4.683 8.948 88 HB1 ALA 12 HB1 ALA 12 6.073 -5.202 11.858 89 HB2 ALA 12 HB2 ALA 12 7.618 -4.876 11.072 90 HB3 ALA 12 HB3 ALA 12 6.605 -6.207 10.510 91 H1 ACT 16 H1 ACT 3 3.301 -3.032 -6.232 92 H2 ACT 16 H2 ACT 3 3.340 -2.287 -7.831 93 H3 ACT 16 H3 ACT 3 2.654 -3.899 -7.624 94 H1 ACT 17 H1 ACT 4 -2.200 -4.583 -9.379 95 H2 ACT 17 H2 ACT 4 -2.226 -3.177 -10.445 96 H3 ACT 17 H3 ACT 4 -3.616 -3.533 -9.416 Start of MODEL 16 1 H2 PRO 1 HT1 PRO 1 -12.299 -4.767 -3.244 2 H3 PRO 1 HT2 PRO 1 -12.293 -6.104 -2.285 3 HA PRO 1 HA PRO 1 -11.131 -7.249 -3.574 4 HB2 PRO 1 HB2 PRO 1 -11.708 -6.476 -6.234 5 HB3 PRO 1 HB1 PRO 1 -12.227 -7.950 -5.405 6 HG2 PRO 1 HG2 PRO 1 -13.673 -5.382 -5.785 7 HG3 PRO 1 HG1 PRO 1 -14.313 -7.033 -5.688 8 HD2 PRO 1 HD2 PRO 1 -14.603 -5.343 -3.646 9 HD3 PRO 1 HD1 PRO 1 -14.239 -7.056 -3.355 10 H PHE 2 HN PHE 2 -11.716 -4.083 -5.114 11 HA PHE 2 HA PHE 2 -8.885 -3.768 -5.626 12 HB2 PHE 2 HB2 PHE 2 -11.237 -2.839 -6.845 13 HB3 PHE 2 HB1 PHE 2 -10.460 -1.403 -6.189 14 HD1 PHE 2 HD1 PHE 2 -9.772 -4.425 -8.220 15 HD2 PHE 2 HD2 PHE 2 -8.731 -0.394 -7.366 16 HE1 PHE 2 HE1 PHE 2 -8.220 -4.424 -10.134 17 HE2 PHE 2 HE2 PHE 2 -7.183 -0.378 -9.272 18 HZ PHE 2 HZ PHE 2 -6.924 -2.397 -10.662 19 H ALA 3 HN ALA 3 -9.015 -0.809 -5.327 20 HA ALA 3 HA ALA 3 -9.054 0.832 -3.645 21 HB1 ALA 3 HB1 ALA 3 -10.313 -0.853 -2.148 22 HB2 ALA 3 HB2 ALA 3 -9.330 0.389 -1.373 23 HB3 ALA 3 HB3 ALA 3 -8.716 -1.258 -1.518 24 H ASP 4 HN ASP 4 -7.092 0.856 -5.000 25 HA ASP 4 HA ASP 4 -4.702 -0.200 -3.759 26 HB2 ASP 4 HB2 ASP 4 -5.417 -0.181 -6.276 27 HB3 ASP 4 HB1 ASP 4 -4.732 1.426 -6.291 28 H SER 5 HN SER 5 -5.379 1.468 -1.942 29 HA SER 5 HA SER 5 -4.315 4.151 -2.491 30 HB2 SER 5 HB2 SER 5 -5.365 4.832 -0.398 31 HB3 SER 5 HB1 SER 5 -6.540 4.006 -1.410 32 HG SER 5 HG SER 5 -6.215 2.133 -0.155 33 H ILE 6 HN ILE 6 -3.873 1.385 -0.367 34 HA ILE 6 HA ILE 6 -1.326 2.511 0.579 35 HB ILE 6 HB ILE 6 -2.790 0.088 1.675 36 HG12 ILE 6 HG12 ILE 6 -2.713 2.905 2.781 37 HG13 ILE 6 HG11 ILE 6 -4.116 2.124 2.058 38 HG21 ILE 6 HG21 ILE 6 -0.544 -0.141 2.238 39 HG22 ILE 6 HG22 ILE 6 -1.244 0.634 3.660 40 HG23 ILE 6 HG23 ILE 6 -0.331 1.591 2.493 41 HD11 ILE 6 HD11 ILE 6 -4.564 0.925 3.909 42 HD12 ILE 6 HD12 ILE 6 -3.665 2.224 4.692 43 HD13 ILE 6 HD13 ILE 6 -2.862 0.701 4.311 44 H ASP 7 HN ASP 7 0.158 1.964 -0.863 45 HA ASP 7 HA ASP 7 -0.091 -0.686 -2.004 46 HB2 ASP 7 HB2 ASP 7 -0.335 1.668 -3.172 47 HB3 ASP 7 HB1 ASP 7 1.350 1.475 -3.498 48 H GLY 8 HN GLY 8 1.744 0.833 0.166 49 HA2 GLY 8 HA2 GLY 8 3.677 -0.795 0.774 50 HA3 GLY 8 HA1 GLY 8 4.336 -0.202 -0.744 51 H ARG 9 HN ARG 9 5.113 0.034 2.196 52 HA ARG 9 HA ARG 9 6.306 2.561 2.050 53 HB2 ARG 9 HB2 ARG 9 3.613 2.511 3.165 54 HB3 ARG 9 HB1 ARG 9 4.788 3.147 4.306 55 HG2 ARG 9 HG2 ARG 9 4.772 4.185 1.510 56 HG3 ARG 9 HG1 ARG 9 3.538 4.725 2.647 57 HD2 ARG 9 HD2 ARG 9 5.370 6.276 2.708 58 HD3 ARG 9 HD1 ARG 9 5.327 5.385 4.226 59 HE ARG 9 HE ARG 9 7.104 3.968 2.808 60 HH11 ARG 9 HH11 ARG 9 6.806 7.376 3.414 61 HH12 ARG 9 HH12 ARG 9 8.497 7.697 3.263 62 HH21 ARG 9 HH21 ARG 9 9.317 4.320 2.599 63 HH22 ARG 9 HH22 ARG 9 9.966 5.912 2.787 64 H LYS 10 HN LYS 10 8.021 2.568 3.397 65 HA LYS 10 HA LYS 10 7.957 1.233 5.945 66 HB2 LYS 10 HB2 LYS 10 8.465 -0.479 3.987 67 HB3 LYS 10 HB1 LYS 10 10.084 0.191 4.134 68 HG2 LYS 10 HG2 LYS 10 10.140 -1.657 5.528 69 HG3 LYS 10 HG1 LYS 10 9.841 -0.322 6.642 70 HD2 LYS 10 HD2 LYS 10 7.368 -0.856 6.375 71 HD3 LYS 10 HD1 LYS 10 7.885 -2.355 5.599 72 HE2 LYS 10 HE2 LYS 10 9.391 -2.494 7.790 73 HE3 LYS 10 HE1 LYS 10 8.078 -1.511 8.435 74 HZ1 LYS 10 HZ1 LYS 10 6.574 -3.195 8.195 75 HZ2 LYS 10 HZ2 LYS 10 7.967 -4.101 8.515 76 HZ3 LYS 10 HZ3 LYS 10 7.413 -3.937 6.925 77 H PHE 11 HN PHE 11 10.021 2.648 3.427 78 HA PHE 11 HA PHE 11 12.090 3.428 5.213 79 HB2 PHE 11 HB2 PHE 11 11.475 4.643 2.516 80 HB3 PHE 11 HB1 PHE 11 13.022 4.630 3.354 81 HD1 PHE 11 HD1 PHE 11 13.556 2.001 4.132 82 HD2 PHE 11 HD2 PHE 11 11.496 3.322 0.652 83 HE1 PHE 11 HE1 PHE 11 14.170 -0.084 2.983 84 HE2 PHE 11 HE2 PHE 11 12.105 1.239 -0.504 85 HZ PHE 11 HZ PHE 11 13.444 -0.468 0.661 86 H ALA 12 HN ALA 12 10.335 4.303 6.764 87 HA ALA 12 HA ALA 12 9.942 7.173 6.215 88 HB1 ALA 12 HB1 ALA 12 8.154 5.135 7.390 89 HB2 ALA 12 HB2 ALA 12 7.773 6.561 6.424 90 HB3 ALA 12 HB3 ALA 12 8.134 6.729 8.142 91 H1 ACT 16 H1 ACT 3 3.434 -2.401 -7.299 92 H2 ACT 16 H2 ACT 3 2.619 -3.859 -7.867 93 H3 ACT 16 H3 ACT 3 3.000 -3.672 -6.155 94 H1 ACT 17 H1 ACT 4 -3.658 -3.471 -9.464 95 H2 ACT 17 H2 ACT 4 -2.303 -4.600 -9.379 96 H3 ACT 17 H3 ACT 4 -2.214 -3.194 -10.442