HETATM 1 C ACE A 3 0.415 -4.477 1.872 1.00 1.42 C HETATM 2 O ACE A 3 -0.079 -4.550 0.749 1.00 25.23 O HETATM 3 CH3 ACE A 3 0.931 -5.720 2.571 1.00 11.32 C HETATM 4 H1 ACE A 3 0.404 -5.895 3.526 1.00 11.05 H HETATM 5 H2 ACE A 3 0.768 -6.612 1.939 1.00 31.00 H HETATM 6 H3 ACE A 3 2.015 -5.649 2.773 1.00 0.00 H HETATM 7 N NLE A 4 0.534 -3.342 2.559 1.00 24.32 N HETATM 8 CA NLE A 4 0.047 -2.035 2.048 1.00 22.54 C HETATM 9 C NLE A 4 1.240 -1.069 1.742 1.00 51.12 C HETATM 10 O NLE A 4 2.052 -0.754 2.619 1.00 4.44 O HETATM 11 CB NLE A 4 -0.892 -1.371 3.085 1.00 51.41 C HETATM 12 CG NLE A 4 -2.170 -2.111 3.534 1.00 53.53 C HETATM 13 CD NLE A 4 -3.081 -1.286 4.464 1.00 13.25 C HETATM 14 CE NLE A 4 -2.502 -1.050 5.866 1.00 21.12 C HETATM 15 H NLE A 4 0.916 -3.435 3.503 1.00 73.41 H HETATM 16 HA NLE A 4 -0.556 -2.181 1.128 1.00 13.34 H HETATM 17 HB2 NLE A 4 -1.234 -0.430 2.638 1.00 12.25 H HETATM 18 HB3 NLE A 4 -0.296 -1.075 3.963 1.00 64.43 H HETATM 19 HG2 NLE A 4 -1.909 -3.073 4.014 1.00 24.40 H HETATM 20 HG3 NLE A 4 -2.752 -2.371 2.635 1.00 61.35 H HETATM 21 HD2 NLE A 4 -4.052 -1.809 4.567 1.00 34.12 H HETATM 22 HD3 NLE A 4 -3.327 -0.314 3.994 1.00 2.42 H HETATM 23 HE1 NLE A 4 -2.257 -2.001 6.375 1.00 35.54 H HETATM 24 HE2 NLE A 4 -1.579 -0.440 5.835 1.00 13.20 H HETATM 25 HE3 NLE A 4 -3.220 -0.509 6.508 1.00 14.24 H ATOM 26 N ASP A 5 1.297 -0.549 0.510 1.00 42.23 N ATOM 27 CA ASP A 5 2.285 0.490 0.100 1.00 14.33 C ATOM 28 C ASP A 5 1.664 1.920 0.192 1.00 70.04 C ATOM 29 O ASP A 5 0.660 2.207 -0.467 1.00 71.01 O ATOM 30 CB ASP A 5 2.747 0.198 -1.353 1.00 73.01 C ATOM 31 CG ASP A 5 3.793 -0.915 -1.484 1.00 3.02 C ATOM 32 OD1 ASP A 5 4.959 -0.704 -1.148 1.00 41.31 O ATOM 33 H ASP A 5 0.508 -0.828 -0.094 1.00 62.10 H ATOM 34 HA ASP A 5 3.182 0.447 0.754 1.00 60.50 H ATOM 35 HB2 ASP A 5 1.877 0.026 -2.017 1.00 0.00 H ATOM 36 HB3 ASP A 5 3.224 1.101 -1.773 1.00 72.20 H ATOM 37 N TRP A 6 2.286 2.825 0.975 1.00 0.00 N ATOM 38 CA TRP A 6 1.820 4.235 1.144 1.00 0.00 C ATOM 39 C TRP A 6 1.737 5.061 -0.205 1.00 0.00 C ATOM 40 O TRP A 6 2.690 4.981 -0.989 1.00 0.00 O ATOM 41 CB TRP A 6 2.774 4.891 2.187 1.00 0.00 C ATOM 42 CG TRP A 6 2.374 6.296 2.670 1.00 0.00 C ATOM 43 CD1 TRP A 6 2.685 7.512 2.018 1.00 0.00 C ATOM 44 CD2 TRP A 6 1.563 6.650 3.737 1.00 0.00 C ATOM 45 NE1 TRP A 6 2.085 8.618 2.652 1.00 0.00 N ATOM 46 CE2 TRP A 6 1.390 8.057 3.710 1.00 0.00 C ATOM 47 CE3 TRP A 6 0.899 5.866 4.711 1.00 0.00 C ATOM 48 CZ2 TRP A 6 0.552 8.688 4.658 1.00 0.00 C ATOM 49 CZ3 TRP A 6 0.081 6.509 5.641 1.00 0.00 C ATOM 50 CH2 TRP A 6 -0.091 7.898 5.615 1.00 0.00 C ATOM 51 H TRP A 6 3.134 2.481 1.437 1.00 0.00 H ATOM 52 HA TRP A 6 0.814 4.180 1.602 1.00 0.00 H ATOM 53 HB2 TRP A 6 2.861 4.242 3.080 1.00 0.00 H ATOM 54 HB3 TRP A 6 3.801 4.936 1.775 1.00 0.00 H ATOM 55 HD1 TRP A 6 3.236 7.577 1.091 1.00 0.00 H ATOM 56 HE1 TRP A 6 2.118 9.605 2.377 1.00 0.00 H ATOM 57 HE3 TRP A 6 1.020 4.795 4.734 1.00 0.00 H ATOM 58 HZ2 TRP A 6 0.404 9.757 4.638 1.00 0.00 H ATOM 59 HZ3 TRP A 6 -0.432 5.925 6.391 1.00 0.00 H ATOM 60 HH2 TRP A 6 -0.736 8.367 6.345 1.00 0.00 H ATOM 61 N PRO A 7 0.663 5.850 -0.526 1.00 22.14 N ATOM 62 CA PRO A 7 -0.456 6.195 0.412 1.00 10.30 C ATOM 63 C PRO A 7 -1.670 5.214 0.584 1.00 31.43 C ATOM 64 O PRO A 7 -2.631 5.562 1.272 1.00 11.54 O ATOM 65 CB PRO A 7 -0.862 7.574 -0.147 1.00 73.35 C ATOM 66 CG PRO A 7 -0.638 7.475 -1.657 1.00 73.14 C ATOM 67 CD PRO A 7 0.642 6.649 -1.770 1.00 50.35 C ATOM 68 HA PRO A 7 -0.078 6.364 1.433 1.00 70.33 H ATOM 69 HB2 PRO A 7 -1.892 7.872 0.116 1.00 0.00 H ATOM 70 HB3 PRO A 7 -0.204 8.358 0.281 1.00 33.33 H ATOM 71 HG2 PRO A 7 -1.483 6.944 -2.136 1.00 0.00 H ATOM 72 HG3 PRO A 7 -0.554 8.463 -2.146 1.00 23.41 H ATOM 73 HD2 PRO A 7 0.643 6.008 -2.674 1.00 0.00 H ATOM 74 HD3 PRO A 7 1.533 7.305 -1.828 1.00 41.43 H HETATM 75 N 4J2 A 8 -1.613 3.995 0.024 1.00 55.11 N HETATM 76 CA 4J2 A 8 -2.627 2.925 0.255 1.00 24.43 C HETATM 77 CB 4J2 A 8 -2.126 1.910 1.329 1.00 10.34 C HETATM 78 CG 4J2 A 8 -1.858 2.386 2.764 1.00 12.23 C HETATM 79 CD1 4J2 A 8 -2.892 2.939 3.518 1.00 0.11 C HETATM 80 CD2 4J2 A 8 -0.627 2.121 3.363 1.00 72.21 C HETATM 81 CE1 4J2 A 8 -2.717 3.223 4.869 1.00 51.02 C HETATM 82 CZ1 4J2 A 8 -1.502 2.933 5.492 1.00 50.12 C HETATM 83 CZ2 4J2 A 8 -1.309 3.164 6.855 1.00 30.24 C HETATM 84 CZ3 4J2 A 8 -0.095 2.846 7.455 1.00 44.51 C HETATM 85 CE2 4J2 A 8 -0.432 2.362 4.719 1.00 75.11 C HETATM 86 CE3 4J2 A 8 0.773 2.042 5.347 1.00 3.32 C HETATM 87 CE4 4J2 A 8 0.939 2.288 6.706 1.00 51.13 C HETATM 88 HE1 4J2 A 8 -3.542 3.648 5.424 1.00 0.00 H HETATM 89 C 4J2 A 8 -2.986 2.151 -1.056 1.00 22.34 C HETATM 90 HE3 4J2 A 8 1.590 1.600 4.790 1.00 0.00 H HETATM 91 O 4J2 A 8 -4.163 2.033 -1.403 1.00 52.33 O HETATM 92 HE4 4J2 A 8 1.875 2.041 7.186 1.00 0.00 H HETATM 93 H 4J2 A 8 -0.713 3.794 -0.428 1.00 71.33 H HETATM 94 HA 4J2 A 8 -3.578 3.370 0.610 1.00 41.44 H HETATM 95 HB2 4J2 A 8 -2.859 1.088 1.400 1.00 40.54 H HETATM 96 HB1 4J2 A 8 -1.228 1.395 0.943 1.00 60.00 H HETATM 97 HD1 4J2 A 8 -3.840 3.122 3.037 1.00 0.00 H HETATM 98 HD2 4J2 A 8 0.158 1.663 2.774 1.00 0.00 H HETATM 99 HZ2 4J2 A 8 -2.097 3.591 7.463 1.00 0.00 H HETATM 100 HZ23 4J2 A 8 0.047 3.030 8.510 1.00 0.00 H ATOM 101 N ARG A 9 -1.979 1.550 -1.718 1.00 0.00 N ATOM 102 CA ARG A 9 -2.170 0.435 -2.675 1.00 0.00 C ATOM 103 C ARG A 9 -1.826 -0.921 -1.978 1.00 0.00 C ATOM 104 O ARG A 9 -0.923 -1.022 -1.139 1.00 0.00 O ATOM 105 CB ARG A 9 -1.243 0.728 -3.881 1.00 0.00 C ATOM 106 CG ARG A 9 -1.296 -0.251 -5.079 1.00 0.00 C ATOM 107 CD ARG A 9 -2.585 -0.215 -5.930 1.00 0.00 C ATOM 108 NE ARG A 9 -3.715 -0.984 -5.339 1.00 0.00 N ATOM 109 CZ ARG A 9 -4.023 -2.253 -5.607 1.00 0.00 C ATOM 110 NH1 ARG A 9 -3.323 -3.038 -6.382 1.00 0.00 N ATOM 111 NH2 ARG A 9 -5.088 -2.732 -5.051 1.00 0.00 N ATOM 112 H ARG A 9 -1.073 1.670 -1.247 1.00 0.00 H ATOM 113 HA ARG A 9 -3.219 0.418 -3.036 1.00 0.00 H ATOM 114 HB2 ARG A 9 -1.455 1.745 -4.262 1.00 0.00 H ATOM 115 HB3 ARG A 9 -0.199 0.763 -3.520 1.00 0.00 H ATOM 116 HG2 ARG A 9 -0.446 0.013 -5.734 1.00 0.00 H ATOM 117 HG3 ARG A 9 -1.076 -1.284 -4.747 1.00 0.00 H ATOM 118 HD2 ARG A 9 -2.912 0.834 -6.071 1.00 0.00 H ATOM 119 HD3 ARG A 9 -2.371 -0.558 -6.962 1.00 0.00 H ATOM 120 HH11 ARG A 9 -2.472 -2.606 -6.745 1.00 0.00 H ATOM 121 HH12 ARG A 9 -3.644 -4.001 -6.484 1.00 0.00 H ATOM 122 HH21 ARG A 9 -5.593 -2.034 -4.502 1.00 0.00 H ATOM 123 HH22 ARG A 9 -5.353 -3.691 -5.282 1.00 0.00 H ATOM 124 N TRP A 10 -2.542 -1.978 -2.368 1.00 0.00 N ATOM 125 CA TRP A 10 -2.314 -3.347 -1.838 1.00 0.00 C ATOM 126 C TRP A 10 -1.309 -4.164 -2.719 1.00 0.00 C ATOM 127 O TRP A 10 -1.363 -4.153 -3.954 1.00 0.00 O ATOM 128 CB TRP A 10 -3.713 -4.008 -1.714 1.00 0.00 C ATOM 129 CG TRP A 10 -3.716 -5.413 -1.113 1.00 0.00 C ATOM 130 CD1 TRP A 10 -3.801 -6.592 -1.865 1.00 0.00 C ATOM 131 CD2 TRP A 10 -3.486 -5.810 0.187 1.00 0.00 C ATOM 132 NE1 TRP A 10 -3.626 -7.740 -1.064 1.00 0.00 N ATOM 133 CE2 TRP A 10 -3.422 -7.224 0.208 1.00 0.00 C ATOM 134 CE3 TRP A 10 -3.253 -5.059 1.362 1.00 0.00 C ATOM 135 CZ2 TRP A 10 -3.115 -7.900 1.413 1.00 0.00 C ATOM 136 CZ3 TRP A 10 -2.963 -5.744 2.543 1.00 0.00 C ATOM 137 CH2 TRP A 10 -2.893 -7.144 2.569 1.00 0.00 C ATOM 138 H TRP A 10 -3.031 -1.801 -3.256 1.00 0.00 H ATOM 139 HA TRP A 10 -1.908 -3.276 -0.807 1.00 0.00 H ATOM 140 HB2 TRP A 10 -4.381 -3.382 -1.098 1.00 0.00 H ATOM 141 HB3 TRP A 10 -4.199 -4.043 -2.704 1.00 0.00 H ATOM 142 HD1 TRP A 10 -3.897 -6.571 -2.939 1.00 0.00 H ATOM 143 HE1 TRP A 10 -3.526 -8.716 -1.363 1.00 0.00 H ATOM 144 HE3 TRP A 10 -3.270 -3.980 1.328 1.00 0.00 H ATOM 145 HZ2 TRP A 10 -3.045 -8.977 1.436 1.00 0.00 H ATOM 146 HZ3 TRP A 10 -2.767 -5.181 3.443 1.00 0.00 H ATOM 147 HH2 TRP A 10 -2.654 -7.648 3.495 1.00 0.00 H ATOM 148 N LYS A 11 -0.442 -4.946 -2.057 1.00 74.43 N ATOM 149 CA LYS A 11 0.473 -5.910 -2.727 1.00 4.20 C ATOM 150 C LYS A 11 -0.267 -7.207 -3.197 1.00 11.04 C ATOM 151 O LYS A 11 -0.332 -8.235 -2.525 1.00 35.41 O ATOM 152 CB LYS A 11 1.646 -6.225 -1.754 1.00 41.10 C ATOM 153 CG LYS A 11 2.585 -5.061 -1.352 1.00 44.10 C ATOM 154 CD LYS A 11 3.457 -4.503 -2.501 1.00 33.11 C ATOM 155 CE LYS A 11 4.261 -3.245 -2.123 1.00 70.12 C ATOM 156 NZ LYS A 11 3.367 -2.077 -1.976 1.00 43.51 N ATOM 157 H LYS A 11 -0.407 -4.803 -1.033 1.00 20.44 H ATOM 158 HA LYS A 11 0.916 -5.437 -3.622 1.00 50.52 H ATOM 159 HB2 LYS A 11 1.223 -6.664 -0.830 1.00 0.00 H ATOM 160 HB3 LYS A 11 2.260 -7.034 -2.184 1.00 63.23 H ATOM 161 HG2 LYS A 11 1.984 -4.250 -0.899 1.00 0.00 H ATOM 162 HG3 LYS A 11 3.246 -5.404 -0.532 1.00 60.25 H ATOM 163 HD2 LYS A 11 4.160 -5.292 -2.828 1.00 0.00 H ATOM 164 HD3 LYS A 11 2.843 -4.284 -3.394 1.00 13.13 H ATOM 165 HE2 LYS A 11 4.843 -3.423 -1.195 1.00 0.00 H ATOM 166 HE3 LYS A 11 5.014 -3.035 -2.908 1.00 35.55 H ATOM 167 HZ1 LYS A 11 2.358 -2.129 -2.140 1.00 44.51 H HETATM 168 N NH2 A 12 -0.861 -7.214 -4.374 1.00 24.35 N HETATM 169 HN1 NH2 A 12 -1.011 -6.288 -4.792 1.00 71.12 H HETATM 170 HN2 NH2 A 12 -1.387 -8.075 -4.552 1.00 14.20 H TER 171 NH2 A 12