HETATM 1 C ACE A 3 0.141 -4.605 1.801 1.00 1.42 C HETATM 2 O ACE A 3 -0.286 -4.632 0.648 1.00 25.23 O HETATM 3 CH3 ACE A 3 0.647 -5.868 2.467 1.00 11.32 C HETATM 4 H1 ACE A 3 0.543 -6.731 1.786 1.00 11.05 H HETATM 5 H2 ACE A 3 1.716 -5.783 2.736 1.00 31.00 H HETATM 6 H3 ACE A 3 0.071 -6.102 3.381 1.00 0.00 H HETATM 7 N NLE A 4 0.190 -3.503 2.548 1.00 24.32 N HETATM 8 CA NLE A 4 -0.288 -2.178 2.069 1.00 22.54 C HETATM 9 C NLE A 4 0.928 -1.229 1.818 1.00 51.12 C HETATM 10 O NLE A 4 1.707 -0.922 2.727 1.00 4.44 O HETATM 11 CB NLE A 4 -1.255 -1.555 3.106 1.00 51.41 C HETATM 12 CG NLE A 4 -2.548 -2.332 3.447 1.00 53.53 C HETATM 13 CD NLE A 4 -3.391 -1.714 4.577 1.00 13.25 C HETATM 14 CE NLE A 4 -4.084 -0.394 4.209 1.00 21.12 C HETATM 15 H NLE A 4 0.535 -3.633 3.501 1.00 73.41 H HETATM 16 HA NLE A 4 -0.870 -2.293 1.130 1.00 13.34 H HETATM 17 HB2 NLE A 4 -1.569 -0.575 2.720 1.00 12.25 H HETATM 18 HB3 NLE A 4 -0.692 -1.328 4.025 1.00 64.43 H HETATM 19 HG2 NLE A 4 -2.275 -3.359 3.753 1.00 24.40 H HETATM 20 HG3 NLE A 4 -3.169 -2.449 2.539 1.00 61.35 H HETATM 21 HD2 NLE A 4 -2.766 -1.570 5.480 1.00 34.12 H HETATM 22 HD3 NLE A 4 -4.166 -2.444 4.878 1.00 2.42 H HETATM 23 HE1 NLE A 4 -3.353 0.411 4.022 1.00 35.54 H HETATM 24 HE2 NLE A 4 -4.712 -0.493 3.304 1.00 13.20 H HETATM 25 HE3 NLE A 4 -4.741 -0.043 5.027 1.00 14.24 H ATOM 26 N ASP A 5 1.059 -0.738 0.580 1.00 42.23 N ATOM 27 CA ASP A 5 2.131 0.214 0.176 1.00 14.33 C ATOM 28 C ASP A 5 1.608 1.686 0.167 1.00 70.04 C ATOM 29 O ASP A 5 0.574 1.985 -0.441 1.00 71.01 O ATOM 30 CB ASP A 5 2.653 -0.205 -1.227 1.00 73.01 C ATOM 31 CG ASP A 5 3.756 -1.273 -1.208 1.00 3.02 C ATOM 32 OD1 ASP A 5 4.806 -1.046 -0.605 1.00 41.31 O ATOM 33 H ASP A 5 0.242 -0.924 -0.022 1.00 62.10 H ATOM 34 HA ASP A 5 2.979 0.152 0.892 1.00 60.50 H ATOM 35 HB2 ASP A 5 1.816 -0.482 -1.897 1.00 0.00 H ATOM 36 HB3 ASP A 5 3.109 0.669 -1.726 1.00 72.20 H ATOM 37 N TRP A 6 2.349 2.606 0.814 1.00 0.00 N ATOM 38 CA TRP A 6 1.990 4.055 0.895 1.00 0.00 C ATOM 39 C TRP A 6 1.855 4.767 -0.512 1.00 0.00 C ATOM 40 O TRP A 6 2.736 4.552 -1.354 1.00 0.00 O ATOM 41 CB TRP A 6 3.069 4.718 1.803 1.00 0.00 C ATOM 42 CG TRP A 6 2.792 6.174 2.208 1.00 0.00 C ATOM 43 CD1 TRP A 6 3.127 7.319 1.450 1.00 0.00 C ATOM 44 CD2 TRP A 6 2.085 6.650 3.299 1.00 0.00 C ATOM 45 NE1 TRP A 6 2.644 8.502 2.042 1.00 0.00 N ATOM 46 CE2 TRP A 6 1.998 8.062 3.185 1.00 0.00 C ATOM 47 CE3 TRP A 6 1.446 5.978 4.371 1.00 0.00 C ATOM 48 CZ2 TRP A 6 1.271 8.809 4.140 1.00 0.00 C ATOM 49 CZ3 TRP A 6 0.739 6.738 5.306 1.00 0.00 C ATOM 50 CH2 TRP A 6 0.652 8.130 5.192 1.00 0.00 C ATOM 51 H TRP A 6 3.217 2.246 1.222 1.00 0.00 H ATOM 52 HA TRP A 6 1.025 4.111 1.432 1.00 0.00 H ATOM 53 HB2 TRP A 6 3.195 4.130 2.733 1.00 0.00 H ATOM 54 HB3 TRP A 6 4.059 4.667 1.306 1.00 0.00 H ATOM 55 HD1 TRP A 6 3.609 7.285 0.483 1.00 0.00 H ATOM 56 HE1 TRP A 6 2.714 9.464 1.694 1.00 0.00 H ATOM 57 HE3 TRP A 6 1.496 4.904 4.462 1.00 0.00 H ATOM 58 HZ2 TRP A 6 1.188 9.882 4.051 1.00 0.00 H ATOM 59 HZ3 TRP A 6 0.246 6.242 6.129 1.00 0.00 H ATOM 60 HH2 TRP A 6 0.093 8.690 5.928 1.00 0.00 H ATOM 61 N PRO A 7 0.810 5.595 -0.826 1.00 22.14 N ATOM 62 CA PRO A 7 -0.194 6.121 0.159 1.00 10.30 C ATOM 63 C PRO A 7 -1.448 5.256 0.544 1.00 31.43 C ATOM 64 O PRO A 7 -2.323 5.741 1.266 1.00 11.54 O ATOM 65 CB PRO A 7 -0.563 7.452 -0.526 1.00 73.35 C ATOM 66 CG PRO A 7 -0.499 7.161 -2.027 1.00 73.14 C ATOM 67 CD PRO A 7 0.708 6.233 -2.156 1.00 50.35 C ATOM 68 HA PRO A 7 0.287 6.374 1.118 1.00 70.33 H ATOM 69 HB2 PRO A 7 -1.543 7.855 -0.208 1.00 0.00 H ATOM 70 HB3 PRO A 7 0.182 8.228 -0.259 1.00 33.33 H ATOM 71 HG2 PRO A 7 -1.419 6.642 -2.358 1.00 0.00 H ATOM 72 HG3 PRO A 7 -0.401 8.077 -2.639 1.00 23.41 H ATOM 73 HD2 PRO A 7 0.574 5.484 -2.962 1.00 0.00 H ATOM 74 HD3 PRO A 7 1.628 6.807 -2.385 1.00 41.43 H HETATM 75 N 4J2 A 8 -1.516 3.991 0.112 1.00 55.11 N HETATM 76 CA 4J2 A 8 -2.608 3.035 0.464 1.00 24.43 C HETATM 77 CB 4J2 A 8 -2.116 2.001 1.526 1.00 10.34 C HETATM 78 CG 4J2 A 8 -1.625 2.491 2.896 1.00 12.23 C HETATM 79 CD1 4J2 A 8 -2.464 3.249 3.710 1.00 0.11 C HETATM 80 CD2 4J2 A 8 -0.379 2.081 3.372 1.00 72.21 C HETATM 81 CE1 4J2 A 8 -2.076 3.606 4.999 1.00 51.02 C HETATM 82 CZ1 4J2 A 8 -0.840 3.192 5.496 1.00 50.12 C HETATM 83 CZ2 4J2 A 8 -0.430 3.516 6.791 1.00 30.24 C HETATM 84 CZ3 4J2 A 8 0.814 3.098 7.257 1.00 44.51 C HETATM 85 CE2 4J2 A 8 0.033 2.414 4.660 1.00 75.11 C HETATM 86 CE3 4J2 A 8 1.271 2.000 5.153 1.00 3.32 C HETATM 87 CE4 4J2 A 8 1.657 2.346 6.443 1.00 51.13 C HETATM 88 HE1 4J2 A 8 -2.753 4.194 5.604 1.00 0.00 H HETATM 89 C 4J2 A 8 -3.135 2.264 -0.791 1.00 22.34 C HETATM 90 HE3 4J2 A 8 1.942 1.407 4.545 1.00 0.00 H HETATM 91 O 4J2 A 8 -4.341 2.211 -1.038 1.00 52.33 O HETATM 92 HE4 4J2 A 8 2.618 2.024 6.819 1.00 0.00 H HETATM 93 H 4J2 A 8 -0.677 3.687 -0.399 1.00 71.33 H HETATM 94 HA 4J2 A 8 -3.480 3.579 0.879 1.00 41.44 H HETATM 95 HB2 4J2 A 8 -2.931 1.283 1.710 1.00 40.54 H HETATM 96 HB1 4J2 A 8 -1.335 1.365 1.070 1.00 60.00 H HETATM 97 HD1 4J2 A 8 -3.427 3.543 3.325 1.00 0.00 H HETATM 98 HD2 4J2 A 8 0.252 1.473 2.741 1.00 0.00 H HETATM 99 HZ2 4J2 A 8 -1.065 4.097 7.445 1.00 0.00 H HETATM 100 HZ23 4J2 A 8 1.126 3.356 8.259 1.00 0.00 H ATOM 101 N ARG A 9 -2.219 1.604 -1.518 1.00 0.00 N ATOM 102 CA ARG A 9 -2.520 0.544 -2.501 1.00 0.00 C ATOM 103 C ARG A 9 -2.094 -0.851 -1.943 1.00 0.00 C ATOM 104 O ARG A 9 -1.156 -0.981 -1.146 1.00 0.00 O ATOM 105 CB ARG A 9 -1.812 0.911 -3.832 1.00 0.00 C ATOM 106 CG ARG A 9 -0.259 1.004 -3.848 1.00 0.00 C ATOM 107 CD ARG A 9 0.343 1.501 -5.178 1.00 0.00 C ATOM 108 NE ARG A 9 0.232 2.978 -5.326 1.00 0.00 N ATOM 109 CZ ARG A 9 -0.649 3.630 -6.084 1.00 0.00 C ATOM 110 NH1 ARG A 9 -1.573 3.057 -6.809 1.00 0.00 N ATOM 111 NH2 ARG A 9 -0.577 4.922 -6.096 1.00 0.00 N ATOM 112 H ARG A 9 -1.274 1.671 -1.126 1.00 0.00 H ATOM 113 HA ARG A 9 -3.611 0.519 -2.703 1.00 0.00 H ATOM 114 HB2 ARG A 9 -2.118 0.174 -4.585 1.00 0.00 H ATOM 115 HB3 ARG A 9 -2.245 1.862 -4.189 1.00 0.00 H ATOM 116 HG2 ARG A 9 0.101 1.656 -3.028 1.00 0.00 H ATOM 117 HG3 ARG A 9 0.159 0.005 -3.618 1.00 0.00 H ATOM 118 HD2 ARG A 9 1.422 1.256 -5.186 1.00 0.00 H ATOM 119 HD3 ARG A 9 -0.065 0.943 -6.043 1.00 0.00 H ATOM 120 HH11 ARG A 9 -1.574 2.038 -6.745 1.00 0.00 H ATOM 121 HH12 ARG A 9 -2.189 3.667 -7.347 1.00 0.00 H ATOM 122 HH21 ARG A 9 0.192 5.271 -5.520 1.00 0.00 H ATOM 123 HH22 ARG A 9 -1.237 5.433 -6.681 1.00 0.00 H ATOM 124 N TRP A 10 -2.776 -1.911 -2.390 1.00 0.00 N ATOM 125 CA TRP A 10 -2.447 -3.300 -1.979 1.00 0.00 C ATOM 126 C TRP A 10 -1.302 -3.914 -2.852 1.00 0.00 C ATOM 127 O TRP A 10 -1.283 -3.792 -4.081 1.00 0.00 O ATOM 128 CB TRP A 10 -3.772 -4.102 -2.015 1.00 0.00 C ATOM 129 CG TRP A 10 -3.663 -5.519 -1.458 1.00 0.00 C ATOM 130 CD1 TRP A 10 -3.615 -6.677 -2.243 1.00 0.00 C ATOM 131 CD2 TRP A 10 -3.508 -5.937 -0.153 1.00 0.00 C ATOM 132 NE1 TRP A 10 -3.420 -7.834 -1.460 1.00 0.00 N ATOM 133 CE2 TRP A 10 -3.358 -7.345 -0.161 1.00 0.00 C ATOM 134 CE3 TRP A 10 -3.448 -5.210 1.061 1.00 0.00 C ATOM 135 CZ2 TRP A 10 -3.147 -8.040 1.053 1.00 0.00 C ATOM 136 CZ3 TRP A 10 -3.246 -5.916 2.247 1.00 0.00 C ATOM 137 CH2 TRP A 10 -3.096 -7.310 2.244 1.00 0.00 C ATOM 138 H TRP A 10 -3.404 -1.714 -3.174 1.00 0.00 H ATOM 139 HA TRP A 10 -2.118 -3.282 -0.918 1.00 0.00 H ATOM 140 HB2 TRP A 10 -4.554 -3.582 -1.435 1.00 0.00 H ATOM 141 HB3 TRP A 10 -4.163 -4.139 -3.047 1.00 0.00 H ATOM 142 HD1 TRP A 10 -3.682 -6.632 -3.320 1.00 0.00 H ATOM 143 HE1 TRP A 10 -3.372 -8.812 -1.765 1.00 0.00 H ATOM 144 HE3 TRP A 10 -3.529 -4.132 1.058 1.00 0.00 H ATOM 145 HZ2 TRP A 10 -3.024 -9.113 1.058 1.00 0.00 H ATOM 146 HZ3 TRP A 10 -3.188 -5.374 3.178 1.00 0.00 H ATOM 147 HH2 TRP A 10 -2.932 -7.829 3.178 1.00 0.00 H ATOM 148 N LYS A 11 -0.361 -4.602 -2.190 1.00 74.43 N ATOM 149 CA LYS A 11 0.830 -5.202 -2.836 1.00 4.20 C ATOM 150 C LYS A 11 0.576 -6.514 -3.653 1.00 11.04 C ATOM 151 O LYS A 11 1.079 -6.676 -4.760 1.00 35.41 O ATOM 152 CB LYS A 11 1.844 -5.364 -1.671 1.00 41.10 C ATOM 153 CG LYS A 11 3.284 -5.742 -2.059 1.00 44.10 C ATOM 154 CD LYS A 11 4.103 -4.674 -2.822 1.00 33.11 C ATOM 155 CE LYS A 11 4.568 -3.457 -1.998 1.00 70.12 C ATOM 156 NZ LYS A 11 3.537 -2.401 -1.889 1.00 43.51 N ATOM 157 H LYS A 11 -0.430 -4.604 -1.160 1.00 20.44 H ATOM 158 HA LYS A 11 1.251 -4.465 -3.544 1.00 50.52 H ATOM 159 HB2 LYS A 11 1.893 -4.444 -1.055 1.00 0.00 H ATOM 160 HB3 LYS A 11 1.463 -6.134 -0.974 1.00 63.23 H ATOM 161 HG2 LYS A 11 3.820 -6.017 -1.131 1.00 0.00 H ATOM 162 HG3 LYS A 11 3.247 -6.671 -2.655 1.00 60.25 H ATOM 163 HD2 LYS A 11 5.015 -5.179 -3.197 1.00 0.00 H ATOM 164 HD3 LYS A 11 3.583 -4.355 -3.746 1.00 13.13 H ATOM 165 HE2 LYS A 11 4.903 -3.781 -0.991 1.00 0.00 H ATOM 166 HE3 LYS A 11 5.471 -3.027 -2.477 1.00 35.55 H ATOM 167 HZ1 LYS A 11 2.612 -2.476 -2.322 1.00 44.51 H HETATM 168 N NH2 A 12 -0.164 -7.502 -3.176 1.00 24.35 N HETATM 169 HN1 NH2 A 12 -0.299 -8.265 -3.843 1.00 71.12 H HETATM 170 HN2 NH2 A 12 -0.709 -7.292 -2.333 1.00 14.20 H TER 171 NH2 A 12