HETATM 1 C ACE A 3 3.238 -4.044 0.036 1.00 1.42 C HETATM 2 O ACE A 3 2.067 -4.089 -0.334 1.00 25.23 O HETATM 3 CH3 ACE A 3 4.208 -5.147 -0.342 1.00 11.32 C HETATM 4 H1 ACE A 3 4.636 -5.633 0.553 1.00 11.05 H HETATM 5 H2 ACE A 3 3.691 -5.931 -0.926 1.00 31.00 H HETATM 6 H3 ACE A 3 5.035 -4.760 -0.965 1.00 0.00 H HETATM 7 N NLE A 4 3.740 -3.060 0.778 1.00 24.32 N HETATM 8 CA NLE A 4 2.932 -1.892 1.229 1.00 22.54 C HETATM 9 C NLE A 4 3.474 -0.576 0.595 1.00 51.12 C HETATM 10 O NLE A 4 4.647 -0.219 0.742 1.00 4.44 O HETATM 11 CB NLE A 4 2.966 -1.846 2.776 1.00 51.41 C HETATM 12 CG NLE A 4 2.071 -0.792 3.478 1.00 53.53 C HETATM 13 CD NLE A 4 0.554 -1.058 3.430 1.00 13.25 C HETATM 14 CE NLE A 4 0.089 -2.204 4.342 1.00 21.12 C HETATM 15 H NLE A 4 4.748 -3.127 0.942 1.00 73.41 H HETATM 16 HA NLE A 4 1.870 -2.033 0.938 1.00 13.34 H HETATM 17 HB2 NLE A 4 4.010 -1.671 3.091 1.00 12.25 H HETATM 18 HB3 NLE A 4 2.701 -2.843 3.165 1.00 64.43 H HETATM 19 HG2 NLE A 4 2.276 0.207 3.050 1.00 24.40 H HETATM 20 HG3 NLE A 4 2.384 -0.700 4.536 1.00 61.35 H HETATM 21 HD2 NLE A 4 0.219 -1.234 2.390 1.00 34.12 H HETATM 22 HD3 NLE A 4 0.031 -0.135 3.743 1.00 2.42 H HETATM 23 HE1 NLE A 4 0.327 -2.002 5.403 1.00 35.54 H HETATM 24 HE2 NLE A 4 -1.005 -2.347 4.280 1.00 13.20 H HETATM 25 HE3 NLE A 4 0.559 -3.168 4.081 1.00 14.24 H ATOM 26 N ASP A 5 2.576 0.157 -0.067 1.00 42.23 N ATOM 27 CA ASP A 5 2.884 1.466 -0.697 1.00 14.33 C ATOM 28 C ASP A 5 2.118 2.636 0.021 1.00 70.04 C ATOM 29 O ASP A 5 0.886 2.558 0.117 1.00 71.01 O ATOM 30 CB ASP A 5 2.478 1.416 -2.191 1.00 73.01 C ATOM 31 CG ASP A 5 3.355 0.564 -3.122 1.00 3.02 C ATOM 32 OD1 ASP A 5 4.562 0.431 -2.916 1.00 41.31 O ATOM 33 H ASP A 5 1.631 -0.254 -0.079 1.00 62.10 H ATOM 34 HA ASP A 5 3.974 1.653 -0.668 1.00 60.50 H ATOM 35 HB2 ASP A 5 1.416 1.115 -2.255 1.00 0.00 H ATOM 36 HB3 ASP A 5 2.512 2.443 -2.589 1.00 72.20 H ATOM 37 N PRO A 6 2.758 3.753 0.482 1.00 64.04 N ATOM 38 CA PRO A 6 2.028 4.937 1.018 1.00 44.43 C ATOM 39 C PRO A 6 1.393 5.866 -0.092 1.00 31.44 C ATOM 40 O PRO A 6 1.959 5.949 -1.190 1.00 1.02 O ATOM 41 CB PRO A 6 3.148 5.623 1.823 1.00 53.11 C ATOM 42 CG PRO A 6 4.440 5.322 1.055 1.00 4.15 C ATOM 43 CD PRO A 6 4.224 3.924 0.471 1.00 41.55 C ATOM 44 HA PRO A 6 1.242 4.591 1.718 1.00 15.04 H ATOM 45 HB2 PRO A 6 2.985 6.707 1.967 1.00 0.00 H ATOM 46 HB3 PRO A 6 3.206 5.180 2.837 1.00 62.32 H ATOM 47 HG2 PRO A 6 4.570 6.055 0.236 1.00 0.00 H ATOM 48 HG3 PRO A 6 5.343 5.384 1.691 1.00 31.02 H ATOM 49 HD2 PRO A 6 4.637 3.852 -0.556 1.00 0.00 H ATOM 50 HD3 PRO A 6 4.708 3.144 1.090 1.00 72.34 H ATOM 51 N PRO A 7 0.244 6.580 0.116 1.00 22.14 N ATOM 52 CA PRO A 7 -0.484 6.664 1.422 1.00 10.30 C ATOM 53 C PRO A 7 -1.440 5.495 1.849 1.00 31.43 C ATOM 54 O PRO A 7 -2.037 5.580 2.925 1.00 11.54 O ATOM 55 CB PRO A 7 -1.239 7.999 1.238 1.00 73.35 C ATOM 56 CG PRO A 7 -1.543 8.088 -0.259 1.00 73.14 C ATOM 57 CD PRO A 7 -0.295 7.496 -0.913 1.00 50.35 C ATOM 58 HA PRO A 7 0.234 6.796 2.254 1.00 70.33 H ATOM 59 HB2 PRO A 7 -2.151 8.083 1.860 1.00 0.00 H ATOM 60 HB3 PRO A 7 -0.588 8.844 1.540 1.00 33.33 H ATOM 61 HG2 PRO A 7 -2.433 7.478 -0.508 1.00 0.00 H ATOM 62 HG3 PRO A 7 -1.751 9.121 -0.596 1.00 23.41 H ATOM 63 HD2 PRO A 7 -0.533 6.969 -1.858 1.00 0.00 H ATOM 64 HD3 PRO A 7 0.443 8.286 -1.152 1.00 41.43 H HETATM 65 N DPN A 8 -1.560 4.404 1.069 1.00 0.00 N HETATM 66 CA DPN A 8 -2.374 3.212 1.446 1.00 0.00 C HETATM 67 C DPN A 8 -2.796 2.378 0.195 1.00 0.00 C HETATM 68 O DPN A 8 -3.989 2.246 -0.091 1.00 0.00 O HETATM 69 CB DPN A 8 -1.625 2.355 2.519 1.00 0.00 C HETATM 70 CG DPN A 8 -2.515 1.365 3.285 1.00 0.00 C HETATM 71 CD1 DPN A 8 -2.729 0.073 2.792 1.00 0.00 C HETATM 72 CD2 DPN A 8 -3.117 1.748 4.487 1.00 0.00 C HETATM 73 CE1 DPN A 8 -3.533 -0.823 3.492 1.00 0.00 C HETATM 74 CE2 DPN A 8 -3.919 0.850 5.188 1.00 0.00 C HETATM 75 CZ DPN A 8 -4.126 -0.434 4.690 1.00 0.00 C HETATM 76 H DPN A 8 -0.974 4.439 0.226 1.00 0.00 H HETATM 77 HA DPN A 8 -3.319 3.576 1.899 1.00 0.00 H HETATM 78 HB2 DPN A 8 -1.124 3.023 3.240 1.00 0.00 H HETATM 79 HB3 DPN A 8 -0.770 1.820 2.061 1.00 0.00 H HETATM 80 HD1 DPN A 8 -2.267 -0.243 1.869 1.00 0.00 H HETATM 81 HD2 DPN A 8 -2.966 2.743 4.881 1.00 0.00 H HETATM 82 HE1 DPN A 8 -3.687 -1.820 3.106 1.00 0.00 H HETATM 83 HE2 DPN A 8 -4.378 1.153 6.118 1.00 0.00 H HETATM 84 HZ DPN A 8 -4.748 -1.131 5.235 1.00 0.00 H ATOM 85 N ARG A 9 -1.825 1.748 -0.491 1.00 61.01 N ATOM 86 CA ARG A 9 -2.077 0.579 -1.368 1.00 53.23 C ATOM 87 C ARG A 9 -1.314 -0.682 -0.852 1.00 34.42 C ATOM 88 O ARG A 9 -0.185 -0.622 -0.355 1.00 75.42 O ATOM 89 CB ARG A 9 -1.670 0.900 -2.835 1.00 42.11 C ATOM 90 CG ARG A 9 -2.805 1.369 -3.784 1.00 51.03 C ATOM 91 CD ARG A 9 -4.051 0.462 -3.946 1.00 32.53 C ATOM 92 NE ARG A 9 -3.717 -0.969 -4.215 1.00 61.34 N ATOM 93 CZ ARG A 9 -4.601 -1.934 -4.465 1.00 21.04 C ATOM 94 NH1 ARG A 9 -5.881 -1.717 -4.641 1.00 5.43 N ATOM 95 NH2 ARG A 9 -4.173 -3.160 -4.536 1.00 62.52 N ATOM 96 H ARG A 9 -0.880 1.953 -0.128 1.00 0.22 H ATOM 97 HA ARG A 9 -3.158 0.332 -1.343 1.00 25.44 H ATOM 98 HB2 ARG A 9 -0.854 1.643 -2.843 1.00 0.00 H ATOM 99 HB3 ARG A 9 -1.199 0.013 -3.300 1.00 63.23 H ATOM 100 HG2 ARG A 9 -3.143 2.372 -3.454 1.00 0.00 H ATOM 101 HG3 ARG A 9 -2.366 1.547 -4.785 1.00 34.21 H ATOM 102 HD2 ARG A 9 -4.679 0.543 -3.035 1.00 0.00 H ATOM 103 HD3 ARG A 9 -4.673 0.881 -4.764 1.00 22.22 H ATOM 104 HE ARG A 9 -2.749 -1.306 -4.165 1.00 0.00 H ATOM 105 HH11 ARG A 9 -6.153 -0.733 -4.576 1.00 0.00 H ATOM 106 HH12 ARG A 9 -6.491 -2.513 -4.835 1.00 0.00 H ATOM 107 HH21 ARG A 9 -3.186 -3.326 -4.273 1.00 0.00 H ATOM 108 HH22 ARG A 9 -4.865 -3.886 -4.725 1.00 0.00 H ATOM 109 N TRP A 10 -1.943 -1.844 -1.066 1.00 0.00 N ATOM 110 CA TRP A 10 -1.292 -3.166 -0.915 1.00 0.00 C ATOM 111 C TRP A 10 -0.943 -3.763 -2.323 1.00 0.00 C ATOM 112 O TRP A 10 -1.699 -3.656 -3.299 1.00 0.00 O ATOM 113 CB TRP A 10 -2.257 -4.038 -0.070 1.00 0.00 C ATOM 114 CG TRP A 10 -1.796 -5.475 0.174 1.00 0.00 C ATOM 115 CD1 TRP A 10 -2.279 -6.590 -0.529 1.00 0.00 C ATOM 116 CD2 TRP A 10 -0.765 -5.943 0.963 1.00 0.00 C ATOM 117 NE1 TRP A 10 -1.568 -7.763 -0.203 1.00 0.00 N ATOM 118 CE2 TRP A 10 -0.623 -7.331 0.715 1.00 0.00 C ATOM 119 CE3 TRP A 10 0.126 -5.272 1.835 1.00 0.00 C ATOM 120 CZ2 TRP A 10 0.425 -8.055 1.328 1.00 0.00 C ATOM 121 CZ3 TRP A 10 1.145 -6.008 2.440 1.00 0.00 C ATOM 122 CH2 TRP A 10 1.295 -7.379 2.189 1.00 0.00 C ATOM 123 H TRP A 10 -2.841 -1.754 -1.547 1.00 0.00 H ATOM 124 HA TRP A 10 -0.357 -3.061 -0.324 1.00 0.00 H ATOM 125 HB2 TRP A 10 -2.413 -3.563 0.915 1.00 0.00 H ATOM 126 HB3 TRP A 10 -3.254 -4.060 -0.544 1.00 0.00 H ATOM 127 HD1 TRP A 10 -3.054 -6.510 -1.278 1.00 0.00 H ATOM 128 HE1 TRP A 10 -1.686 -8.711 -0.578 1.00 0.00 H ATOM 129 HE3 TRP A 10 0.036 -4.208 1.997 1.00 0.00 H ATOM 130 HZ2 TRP A 10 0.557 -9.106 1.119 1.00 0.00 H ATOM 131 HZ3 TRP A 10 1.843 -5.508 3.095 1.00 0.00 H ATOM 132 HH2 TRP A 10 2.103 -7.920 2.660 1.00 0.00 H ATOM 133 N LYS A 11 0.214 -4.423 -2.375 1.00 74.43 N ATOM 134 CA LYS A 11 0.742 -5.112 -3.581 1.00 4.20 C ATOM 135 C LYS A 11 0.886 -6.635 -3.273 1.00 11.04 C ATOM 136 O LYS A 11 1.877 -7.120 -2.730 1.00 35.41 O ATOM 137 CB LYS A 11 2.103 -4.458 -3.952 1.00 41.10 C ATOM 138 CG LYS A 11 2.024 -3.024 -4.516 1.00 44.10 C ATOM 139 CD LYS A 11 3.413 -2.361 -4.647 1.00 33.11 C ATOM 140 CE LYS A 11 3.395 -0.893 -5.124 1.00 70.12 C ATOM 141 NZ LYS A 11 2.723 0.016 -4.165 1.00 43.51 N ATOM 142 H LYS A 11 0.788 -4.331 -1.518 1.00 20.44 H ATOM 143 HA LYS A 11 0.063 -4.995 -4.450 1.00 50.52 H ATOM 144 HB2 LYS A 11 2.767 -4.471 -3.064 1.00 0.00 H ATOM 145 HB3 LYS A 11 2.619 -5.091 -4.695 1.00 63.23 H ATOM 146 HG2 LYS A 11 1.508 -3.033 -5.494 1.00 0.00 H ATOM 147 HG3 LYS A 11 1.396 -2.407 -3.846 1.00 60.25 H ATOM 148 HD2 LYS A 11 3.947 -2.411 -3.677 1.00 0.00 H ATOM 149 HD3 LYS A 11 4.035 -2.954 -5.344 1.00 13.13 H ATOM 150 HE2 LYS A 11 4.434 -0.553 -5.318 1.00 0.00 H ATOM 151 HE3 LYS A 11 2.892 -0.825 -6.107 1.00 35.55 H ATOM 152 HZ1 LYS A 11 1.721 0.217 -4.201 1.00 44.51 H HETATM 153 N NH2 A 12 -0.088 -7.463 -3.594 1.00 24.35 N HETATM 154 HN1 NH2 A 12 -0.986 -7.045 -3.850 1.00 71.12 H HETATM 155 HN2 NH2 A 12 0.088 -8.419 -3.272 1.00 14.20 H TER 156 NH2 A 12