HETATM 1 C ACE A 3 0.719 -4.200 1.089 1.00 1.42 C HETATM 2 O ACE A 3 0.811 -3.852 -0.087 1.00 25.23 O HETATM 3 CH3 ACE A 3 1.053 -5.621 1.501 1.00 11.32 C HETATM 4 H1 ACE A 3 1.340 -6.223 0.620 1.00 11.05 H HETATM 5 H2 ACE A 3 1.898 -5.646 2.211 1.00 31.00 H HETATM 6 H3 ACE A 3 0.185 -6.121 1.968 1.00 0.00 H HETATM 7 N NLE A 4 0.318 -3.388 2.066 1.00 24.32 N HETATM 8 CA NLE A 4 -0.119 -1.988 1.823 1.00 22.54 C HETATM 9 C NLE A 4 1.050 -0.957 1.741 1.00 51.12 C HETATM 10 O NLE A 4 1.721 -0.641 2.729 1.00 4.44 O HETATM 11 CB NLE A 4 -1.220 -1.585 2.832 1.00 51.41 C HETATM 12 CG NLE A 4 -0.933 -1.666 4.348 1.00 53.53 C HETATM 13 CD NLE A 4 -2.162 -1.248 5.174 1.00 13.25 C HETATM 14 CE NLE A 4 -1.907 -1.375 6.677 1.00 21.12 C HETATM 15 H NLE A 4 0.249 -3.818 2.991 1.00 73.41 H HETATM 16 HA NLE A 4 -0.650 -1.977 0.847 1.00 13.34 H HETATM 17 HB2 NLE A 4 -2.115 -2.176 2.598 1.00 12.25 H HETATM 18 HB3 NLE A 4 -1.531 -0.557 2.600 1.00 64.43 H HETATM 19 HG2 NLE A 4 -0.071 -1.019 4.606 1.00 24.40 H HETATM 20 HG3 NLE A 4 -0.630 -2.694 4.627 1.00 61.35 H HETATM 21 HD2 NLE A 4 -3.039 -1.867 4.899 1.00 34.12 H HETATM 22 HD3 NLE A 4 -2.445 -0.203 4.936 1.00 2.42 H HETATM 23 HE1 NLE A 4 -1.660 -2.415 6.962 1.00 35.54 H HETATM 24 HE2 NLE A 4 -1.071 -0.728 7.003 1.00 13.20 H HETATM 25 HE3 NLE A 4 -2.800 -1.079 7.258 1.00 14.24 H ATOM 26 N ASP A 5 1.248 -0.410 0.536 1.00 42.23 N ATOM 27 CA ASP A 5 2.309 0.594 0.248 1.00 14.33 C ATOM 28 C ASP A 5 1.714 2.035 0.296 1.00 70.04 C ATOM 29 O ASP A 5 0.745 2.328 -0.413 1.00 71.01 O ATOM 30 CB ASP A 5 2.902 0.295 -1.155 1.00 73.01 C ATOM 31 CG ASP A 5 3.785 -0.957 -1.244 1.00 3.02 C ATOM 32 OD1 ASP A 5 4.957 -0.908 -0.870 1.00 41.31 O ATOM 33 H ASP A 5 0.640 -0.798 -0.202 1.00 62.10 H ATOM 34 HA ASP A 5 3.131 0.511 0.991 1.00 60.50 H ATOM 35 HB2 ASP A 5 2.103 0.275 -1.922 1.00 0.00 H ATOM 36 HB3 ASP A 5 3.542 1.139 -1.461 1.00 72.20 H ATOM 37 N TRP A 6 2.298 2.936 1.107 1.00 0.00 N ATOM 38 CA TRP A 6 1.797 4.334 1.280 1.00 0.00 C ATOM 39 C TRP A 6 1.711 5.177 -0.059 1.00 0.00 C ATOM 40 O TRP A 6 2.688 5.149 -0.818 1.00 0.00 O ATOM 41 CB TRP A 6 2.712 5.004 2.347 1.00 0.00 C ATOM 42 CG TRP A 6 2.252 6.386 2.841 1.00 0.00 C ATOM 43 CD1 TRP A 6 2.557 7.624 2.229 1.00 0.00 C ATOM 44 CD2 TRP A 6 1.385 6.692 3.877 1.00 0.00 C ATOM 45 NE1 TRP A 6 1.899 8.697 2.859 1.00 0.00 N ATOM 46 CE2 TRP A 6 1.174 8.095 3.873 1.00 0.00 C ATOM 47 CE3 TRP A 6 0.701 5.867 4.804 1.00 0.00 C ATOM 48 CZ2 TRP A 6 0.279 8.681 4.797 1.00 0.00 C ATOM 49 CZ3 TRP A 6 -0.173 6.468 5.712 1.00 0.00 C ATOM 50 CH2 TRP A 6 -0.382 7.853 5.708 1.00 0.00 C ATOM 51 H TRP A 6 3.118 2.592 1.613 1.00 0.00 H ATOM 52 HA TRP A 6 0.787 4.245 1.723 1.00 0.00 H ATOM 53 HB2 TRP A 6 2.808 4.346 3.233 1.00 0.00 H ATOM 54 HB3 TRP A 6 3.744 5.090 1.953 1.00 0.00 H ATOM 55 HD1 TRP A 6 3.151 7.724 1.332 1.00 0.00 H ATOM 56 HE1 TRP A 6 1.917 9.692 2.608 1.00 0.00 H ATOM 57 HE3 TRP A 6 0.848 4.800 4.808 1.00 0.00 H ATOM 58 HZ2 TRP A 6 0.103 9.746 4.793 1.00 0.00 H ATOM 59 HZ3 TRP A 6 -0.700 5.855 6.426 1.00 0.00 H ATOM 60 HH2 TRP A 6 -1.070 8.288 6.420 1.00 0.00 H ATOM 61 N PRO A 7 0.612 5.925 -0.396 1.00 22.14 N ATOM 62 CA PRO A 7 -0.546 6.198 0.517 1.00 10.30 C ATOM 63 C PRO A 7 -1.753 5.192 0.558 1.00 31.43 C ATOM 64 O PRO A 7 -2.824 5.546 1.059 1.00 11.54 O ATOM 65 CB PRO A 7 -0.926 7.615 0.039 1.00 73.35 C ATOM 66 CG PRO A 7 -0.663 7.613 -1.467 1.00 73.14 C ATOM 67 CD PRO A 7 0.598 6.762 -1.614 1.00 50.35 C ATOM 68 HA PRO A 7 -0.217 6.297 1.565 1.00 70.33 H ATOM 69 HB2 PRO A 7 -1.962 7.903 0.294 1.00 0.00 H ATOM 70 HB3 PRO A 7 -0.275 8.364 0.535 1.00 33.33 H ATOM 71 HG2 PRO A 7 -1.509 7.139 -2.000 1.00 0.00 H ATOM 72 HG3 PRO A 7 -0.544 8.630 -1.884 1.00 23.41 H ATOM 73 HD2 PRO A 7 0.576 6.149 -2.536 1.00 0.00 H ATOM 74 HD3 PRO A 7 1.501 7.402 -1.664 1.00 41.43 H HETATM 75 N 4J2 A 8 -1.574 3.939 0.111 1.00 55.11 N HETATM 76 CA 4J2 A 8 -2.570 2.843 0.277 1.00 24.43 C HETATM 77 CB 4J2 A 8 -2.109 1.857 1.397 1.00 10.34 C HETATM 78 CG 4J2 A 8 -1.921 2.348 2.838 1.00 12.23 C HETATM 79 CD1 4J2 A 8 -2.992 2.911 3.527 1.00 0.11 C HETATM 80 CD2 4J2 A 8 -0.725 2.081 3.506 1.00 72.21 C HETATM 81 CE1 4J2 A 8 -2.890 3.207 4.883 1.00 51.02 C HETATM 82 CZ1 4J2 A 8 -1.713 2.919 5.576 1.00 50.12 C HETATM 83 CZ2 4J2 A 8 -1.597 3.160 6.946 1.00 30.24 C HETATM 84 CZ3 4J2 A 8 -0.416 2.849 7.614 1.00 44.51 C HETATM 85 CE2 4J2 A 8 -0.603 2.341 4.869 1.00 75.11 C HETATM 86 CE3 4J2 A 8 0.567 2.031 5.564 1.00 3.32 C HETATM 87 CE4 4J2 A 8 0.658 2.288 6.927 1.00 51.13 C HETATM 88 HE1 4J2 A 8 -3.744 3.637 5.390 1.00 0.00 H HETATM 89 C 4J2 A 8 -2.802 2.073 -1.065 1.00 22.34 C HETATM 90 HE3 4J2 A 8 1.412 1.584 5.056 1.00 0.00 H HETATM 91 O 4J2 A 8 -3.899 2.108 -1.624 1.00 52.33 O HETATM 92 HE4 4J2 A 8 1.566 2.046 7.459 1.00 0.00 H HETATM 93 H 4J2 A 8 -0.616 3.746 -0.217 1.00 71.33 H HETATM 94 HA 4J2 A 8 -3.558 3.254 0.566 1.00 41.44 H HETATM 95 HB2 4J2 A 8 -2.833 1.024 1.435 1.00 40.54 H HETATM 96 HB1 4J2 A 8 -1.178 1.360 1.068 1.00 60.00 H HETATM 97 HD1 4J2 A 8 -3.913 3.089 2.994 1.00 0.00 H HETATM 98 HD2 4J2 A 8 0.089 1.616 2.967 1.00 0.00 H HETATM 99 HZ2 4J2 A 8 -2.417 3.590 7.506 1.00 0.00 H HETATM 100 HZ23 4J2 A 8 -0.333 3.040 8.674 1.00 0.00 H ATOM 101 N ARG A 9 -1.772 1.357 -1.551 1.00 0.00 N ATOM 102 CA ARG A 9 -1.860 0.426 -2.700 1.00 0.00 C ATOM 103 C ARG A 9 -1.502 -1.003 -2.179 1.00 0.00 C ATOM 104 O ARG A 9 -0.389 -1.251 -1.699 1.00 0.00 O ATOM 105 CB ARG A 9 -0.890 0.862 -3.830 1.00 0.00 C ATOM 106 CG ARG A 9 -1.190 2.205 -4.545 1.00 0.00 C ATOM 107 CD ARG A 9 -0.567 3.448 -3.873 1.00 0.00 C ATOM 108 NE ARG A 9 -1.028 4.700 -4.527 1.00 0.00 N ATOM 109 CZ ARG A 9 -2.160 5.352 -4.249 1.00 0.00 C ATOM 110 NH1 ARG A 9 -3.042 4.962 -3.365 1.00 0.00 N ATOM 111 NH2 ARG A 9 -2.392 6.441 -4.906 1.00 0.00 N ATOM 112 H ARG A 9 -0.893 1.515 -1.040 1.00 0.00 H ATOM 113 HA ARG A 9 -2.885 0.423 -3.125 1.00 0.00 H ATOM 114 HB2 ARG A 9 0.149 0.836 -3.457 1.00 0.00 H ATOM 115 HB3 ARG A 9 -0.910 0.070 -4.601 1.00 0.00 H ATOM 116 HG2 ARG A 9 -0.811 2.160 -5.585 1.00 0.00 H ATOM 117 HG3 ARG A 9 -2.284 2.335 -4.656 1.00 0.00 H ATOM 118 HD2 ARG A 9 -0.763 3.484 -2.785 1.00 0.00 H ATOM 119 HD3 ARG A 9 0.536 3.398 -3.946 1.00 0.00 H ATOM 120 HH11 ARG A 9 -2.812 4.078 -2.905 1.00 0.00 H ATOM 121 HH12 ARG A 9 -3.876 5.538 -3.248 1.00 0.00 H ATOM 122 HH21 ARG A 9 -1.654 6.653 -5.581 1.00 0.00 H ATOM 123 HH22 ARG A 9 -3.261 6.940 -4.713 1.00 0.00 H ATOM 124 N TRP A 10 -2.458 -1.938 -2.267 1.00 0.00 N ATOM 125 CA TRP A 10 -2.288 -3.322 -1.753 1.00 0.00 C ATOM 126 C TRP A 10 -1.613 -4.259 -2.807 1.00 0.00 C ATOM 127 O TRP A 10 -2.139 -4.500 -3.898 1.00 0.00 O ATOM 128 CB TRP A 10 -3.680 -3.822 -1.286 1.00 0.00 C ATOM 129 CG TRP A 10 -3.707 -5.240 -0.705 1.00 0.00 C ATOM 130 CD1 TRP A 10 -4.021 -6.383 -1.453 1.00 0.00 C ATOM 131 CD2 TRP A 10 -3.371 -5.695 0.553 1.00 0.00 C ATOM 132 NE1 TRP A 10 -3.877 -7.565 -0.697 1.00 0.00 N ATOM 133 CE2 TRP A 10 -3.466 -7.110 0.547 1.00 0.00 C ATOM 134 CE3 TRP A 10 -2.973 -5.007 1.723 1.00 0.00 C ATOM 135 CZ2 TRP A 10 -3.152 -7.845 1.714 1.00 0.00 C ATOM 136 CZ3 TRP A 10 -2.673 -5.751 2.865 1.00 0.00 C ATOM 137 CH2 TRP A 10 -2.758 -7.150 2.860 1.00 0.00 C ATOM 138 H TRP A 10 -3.278 -1.653 -2.806 1.00 0.00 H ATOM 139 HA TRP A 10 -1.663 -3.288 -0.836 1.00 0.00 H ATOM 140 HB2 TRP A 10 -4.094 -3.138 -0.529 1.00 0.00 H ATOM 141 HB3 TRP A 10 -4.389 -3.776 -2.130 1.00 0.00 H ATOM 142 HD1 TRP A 10 -4.292 -6.320 -2.495 1.00 0.00 H ATOM 143 HE1 TRP A 10 -4.030 -8.537 -0.990 1.00 0.00 H ATOM 144 HE3 TRP A 10 -2.916 -3.931 1.727 1.00 0.00 H ATOM 145 HZ2 TRP A 10 -3.217 -8.924 1.718 1.00 0.00 H ATOM 146 HZ3 TRP A 10 -2.371 -5.238 3.767 1.00 0.00 H ATOM 147 HH2 TRP A 10 -2.517 -7.700 3.758 1.00 0.00 H ATOM 148 N LYS A 11 -0.477 -4.839 -2.411 1.00 74.43 N ATOM 149 CA LYS A 11 0.258 -5.850 -3.216 1.00 4.20 C ATOM 150 C LYS A 11 -0.174 -7.289 -2.794 1.00 11.04 C ATOM 151 O LYS A 11 0.326 -7.892 -1.846 1.00 35.41 O ATOM 152 CB LYS A 11 1.775 -5.594 -3.017 1.00 41.10 C ATOM 153 CG LYS A 11 2.323 -4.329 -3.726 1.00 44.10 C ATOM 154 CD LYS A 11 3.755 -3.929 -3.313 1.00 33.11 C ATOM 155 CE LYS A 11 3.914 -3.345 -1.893 1.00 70.12 C ATOM 156 NZ LYS A 11 3.208 -2.050 -1.746 1.00 43.51 N ATOM 157 H LYS A 11 -0.102 -4.479 -1.518 1.00 20.44 H ATOM 158 HA LYS A 11 0.049 -5.725 -4.297 1.00 50.52 H ATOM 159 HB2 LYS A 11 1.994 -5.560 -1.933 1.00 0.00 H ATOM 160 HB3 LYS A 11 2.342 -6.466 -3.385 1.00 63.23 H ATOM 161 HG2 LYS A 11 2.300 -4.491 -4.819 1.00 0.00 H ATOM 162 HG3 LYS A 11 1.649 -3.468 -3.551 1.00 60.25 H ATOM 163 HD2 LYS A 11 4.423 -4.804 -3.420 1.00 0.00 H ATOM 164 HD3 LYS A 11 4.148 -3.192 -4.041 1.00 13.13 H ATOM 165 HE2 LYS A 11 3.524 -4.057 -1.141 1.00 0.00 H ATOM 166 HE3 LYS A 11 4.995 -3.252 -1.673 1.00 35.55 H ATOM 167 HZ1 LYS A 11 2.199 -1.959 -1.907 1.00 44.51 H HETATM 168 N NH2 A 12 -1.130 -7.897 -3.470 1.00 24.35 N HETATM 169 HN1 NH2 A 12 -1.403 -8.793 -3.057 1.00 71.12 H HETATM 170 HN2 NH2 A 12 -1.665 -7.318 -4.124 1.00 14.20 H TER 171 NH2 A 12