diff --git a/membranes/a2a/a2a.pdb b/membranes/a2a/a2a.pdb new file mode 100644 index 00000000..27540f49 --- /dev/null +++ b/membranes/a2a/a2a.pdb @@ -0,0 +1,4657 @@ +ATOM 1 N GLY A -1 -9.972 20.348 29.080 1.00 0.00 N1+ +ATOM 2 CA GLY A -1 -9.546 20.429 27.649 1.00 0.00 C +ATOM 3 C GLY A -1 -10.770 20.402 26.737 1.00 0.00 C +ATOM 4 O GLY A -1 -11.917 20.366 27.206 1.00 0.00 O +ATOM 5 HA2 GLY A -1 -8.978 21.352 27.536 1.00 0.00 H +ATOM 6 HA3 GLY A -1 -8.781 19.665 27.507 1.00 0.00 H +ATOM 7 H1 GLY A -1 -10.559 21.114 29.377 1.00 0.00 H +ATOM 8 H2 GLY A -1 -10.384 19.460 29.325 1.00 0.00 H +ATOM 9 H3 GLY A -1 -9.121 20.377 29.624 1.00 0.00 H +ATOM 10 N ALA A 0 -10.497 20.136 25.424 1.00 0.00 N +ATOM 11 CA ALA A 0 -11.456 19.638 24.345 1.00 0.00 C +ATOM 12 C ALA A 0 -12.039 18.178 24.460 1.00 0.00 C +ATOM 13 O ALA A 0 -11.143 17.326 24.443 1.00 0.00 O +ATOM 14 CB ALA A 0 -10.869 19.875 22.912 1.00 0.00 C +ATOM 15 H ALA A 0 -9.558 20.165 25.056 1.00 0.00 H +ATOM 16 HA ALA A 0 -12.218 20.408 24.465 1.00 0.00 H +ATOM 17 HB1 ALA A 0 -11.612 19.722 22.130 1.00 0.00 H +ATOM 18 HB2 ALA A 0 -10.366 20.835 22.797 1.00 0.00 H +ATOM 19 HB3 ALA A 0 -10.016 19.214 22.753 1.00 0.00 H +ATOM 20 N PRO A 1 -13.371 17.891 24.469 1.00 0.00 N +ATOM 21 CA PRO A 1 -13.868 16.564 24.479 1.00 0.00 C +ATOM 22 C PRO A 1 -13.396 15.709 23.315 1.00 0.00 C +ATOM 23 O PRO A 1 -13.760 16.139 22.161 1.00 0.00 O +ATOM 24 CB PRO A 1 -15.397 16.813 24.387 1.00 0.00 C +ATOM 25 CG PRO A 1 -15.620 18.110 25.071 1.00 0.00 C +ATOM 26 CD PRO A 1 -14.435 18.871 24.470 1.00 0.00 C +ATOM 27 HA PRO A 1 -13.656 16.156 25.467 1.00 0.00 H +ATOM 28 HB2 PRO A 1 -15.721 16.888 23.349 1.00 0.00 H +ATOM 29 HB3 PRO A 1 -15.865 15.927 24.815 1.00 0.00 H +ATOM 30 HG2 PRO A 1 -16.621 18.514 24.922 1.00 0.00 H +ATOM 31 HG3 PRO A 1 -15.411 17.989 26.134 1.00 0.00 H +ATOM 32 HD2 PRO A 1 -14.645 19.358 23.517 1.00 0.00 H +ATOM 33 HD3 PRO A 1 -14.149 19.673 25.150 1.00 0.00 H +ATOM 34 N PRO A 2 -12.727 14.564 23.545 1.00 0.00 N +ATOM 35 CA PRO A 2 -12.132 13.776 22.488 1.00 0.00 C +ATOM 36 C PRO A 2 -13.184 13.188 21.561 1.00 0.00 C +ATOM 37 O PRO A 2 -12.833 12.922 20.389 1.00 0.00 O +ATOM 38 CB PRO A 2 -11.421 12.633 23.266 1.00 0.00 C +ATOM 39 CG PRO A 2 -11.199 13.191 24.600 1.00 0.00 C +ATOM 40 CD PRO A 2 -12.406 14.004 24.814 1.00 0.00 C +ATOM 41 HA PRO A 2 -11.514 14.447 21.892 1.00 0.00 H +ATOM 42 HB2 PRO A 2 -11.887 11.656 23.398 1.00 0.00 H +ATOM 43 HB3 PRO A 2 -10.565 12.185 22.760 1.00 0.00 H +ATOM 44 HG2 PRO A 2 -10.816 12.421 25.270 1.00 0.00 H +ATOM 45 HG3 PRO A 2 -10.497 14.024 24.577 1.00 0.00 H +ATOM 46 HD2 PRO A 2 -13.294 13.435 25.087 1.00 0.00 H +ATOM 47 HD3 PRO A 2 -12.238 14.794 25.546 1.00 0.00 H +ATOM 48 N ILE A 3 -14.420 13.001 22.039 1.00 0.00 N +ATOM 49 CA ILE A 3 -15.529 12.480 21.303 1.00 0.00 C +ATOM 50 C ILE A 3 -15.916 13.321 20.081 1.00 0.00 C +ATOM 51 O ILE A 3 -16.175 12.715 19.022 1.00 0.00 O +ATOM 52 CB ILE A 3 -16.704 12.211 22.181 1.00 0.00 C +ATOM 53 CG1 ILE A 3 -17.765 11.277 21.527 1.00 0.00 C +ATOM 54 CG2 ILE A 3 -17.388 13.401 22.834 1.00 0.00 C +ATOM 55 CD1 ILE A 3 -18.361 10.211 22.432 1.00 0.00 C +ATOM 56 H ILE A 3 -14.689 13.116 23.005 1.00 0.00 H +ATOM 57 HA ILE A 3 -15.201 11.568 20.804 1.00 0.00 H +ATOM 58 HB ILE A 3 -16.213 11.701 23.009 1.00 0.00 H +ATOM 59 HG12 ILE A 3 -18.639 11.800 21.140 1.00 0.00 H +ATOM 60 HG13 ILE A 3 -17.297 10.790 20.671 1.00 0.00 H +ATOM 61 HG21 ILE A 3 -18.085 13.042 23.592 1.00 0.00 H +ATOM 62 HG22 ILE A 3 -16.759 14.196 23.235 1.00 0.00 H +ATOM 63 HG23 ILE A 3 -18.090 13.889 22.159 1.00 0.00 H +ATOM 64 HD11 ILE A 3 -19.108 10.568 23.141 1.00 0.00 H +ATOM 65 HD12 ILE A 3 -18.902 9.567 21.739 1.00 0.00 H +ATOM 66 HD13 ILE A 3 -17.693 9.695 23.122 1.00 0.00 H +ATOM 67 N MET A 4 -15.787 14.660 20.108 1.00 0.00 N +ATOM 68 CA MET A 4 -16.145 15.605 19.092 1.00 0.00 C +ATOM 69 C MET A 4 -15.280 15.275 17.870 1.00 0.00 C +ATOM 70 O MET A 4 -15.792 14.871 16.803 1.00 0.00 O +ATOM 71 CB MET A 4 -15.954 17.057 19.596 1.00 0.00 C +ATOM 72 CG MET A 4 -16.966 17.503 20.637 1.00 0.00 C +ATOM 73 SD MET A 4 -16.717 19.142 21.282 1.00 0.00 S +ATOM 74 CE MET A 4 -18.145 19.453 22.373 1.00 0.00 C +ATOM 75 H MET A 4 -15.369 15.160 20.880 1.00 0.00 H +ATOM 76 HA MET A 4 -17.189 15.664 18.785 1.00 0.00 H +ATOM 77 HB2 MET A 4 -14.948 17.116 20.012 1.00 0.00 H +ATOM 78 HB3 MET A 4 -15.970 17.737 18.745 1.00 0.00 H +ATOM 79 HG2 MET A 4 -17.924 17.550 20.119 1.00 0.00 H +ATOM 80 HG3 MET A 4 -17.008 16.726 21.400 1.00 0.00 H +ATOM 81 HE1 MET A 4 -18.089 20.386 22.935 1.00 0.00 H +ATOM 82 HE2 MET A 4 -19.084 19.294 21.843 1.00 0.00 H +ATOM 83 HE3 MET A 4 -18.140 18.809 23.252 1.00 0.00 H +ATOM 84 N GLY A 5 -13.970 15.373 18.060 1.00 0.00 N +ATOM 85 CA GLY A 5 -13.041 15.216 16.911 1.00 0.00 C +ATOM 86 C GLY A 5 -12.988 13.729 16.469 1.00 0.00 C +ATOM 87 O GLY A 5 -12.678 13.560 15.298 1.00 0.00 O +ATOM 88 H GLY A 5 -13.624 15.781 18.917 1.00 0.00 H +ATOM 89 HA2 GLY A 5 -13.281 15.780 16.009 1.00 0.00 H +ATOM 90 HA3 GLY A 5 -12.027 15.528 17.165 1.00 0.00 H +ATOM 91 N SER A 6 -13.324 12.762 17.280 1.00 0.00 N +ATOM 92 CA SER A 6 -13.048 11.347 16.971 1.00 0.00 C +ATOM 93 C SER A 6 -14.246 10.824 16.172 1.00 0.00 C +ATOM 94 O SER A 6 -13.985 10.117 15.215 1.00 0.00 O +ATOM 95 CB SER A 6 -12.848 10.463 18.237 1.00 0.00 C +ATOM 96 OG SER A 6 -12.406 9.118 18.045 1.00 0.00 O +ATOM 97 H SER A 6 -13.498 13.065 18.228 1.00 0.00 H +ATOM 98 HA SER A 6 -12.194 11.258 16.300 1.00 0.00 H +ATOM 99 HB2 SER A 6 -11.968 10.863 18.741 1.00 0.00 H +ATOM 100 HB3 SER A 6 -13.673 10.560 18.943 1.00 0.00 H +ATOM 101 HG SER A 6 -11.458 9.033 18.164 1.00 0.00 H +ATOM 102 N SER A 7 -15.484 11.298 16.442 1.00 0.00 N +ATOM 103 CA SER A 7 -16.621 11.060 15.560 1.00 0.00 C +ATOM 104 C SER A 7 -16.435 11.695 14.175 1.00 0.00 C +ATOM 105 O SER A 7 -16.836 11.106 13.162 1.00 0.00 O +ATOM 106 CB SER A 7 -17.995 11.212 16.258 1.00 0.00 C +ATOM 107 OG SER A 7 -18.997 10.670 15.479 1.00 0.00 O +ATOM 108 H SER A 7 -15.729 11.861 17.244 1.00 0.00 H +ATOM 109 HA SER A 7 -16.643 9.998 15.317 1.00 0.00 H +ATOM 110 HB2 SER A 7 -18.060 10.797 17.264 1.00 0.00 H +ATOM 111 HB3 SER A 7 -18.241 12.245 16.502 1.00 0.00 H +ATOM 112 HG SER A 7 -19.825 11.155 15.525 1.00 0.00 H +ATOM 113 N VAL A 8 -15.800 12.841 14.122 1.00 0.00 N +ATOM 114 CA VAL A 8 -15.616 13.556 12.858 1.00 0.00 C +ATOM 115 C VAL A 8 -14.576 12.830 12.019 1.00 0.00 C +ATOM 116 O VAL A 8 -14.849 12.422 10.892 1.00 0.00 O +ATOM 117 CB VAL A 8 -15.104 15.011 13.087 1.00 0.00 C +ATOM 118 CG1 VAL A 8 -14.711 15.808 11.874 1.00 0.00 C +ATOM 119 CG2 VAL A 8 -16.272 15.731 13.804 1.00 0.00 C +ATOM 120 H VAL A 8 -15.472 13.394 14.900 1.00 0.00 H +ATOM 121 HA VAL A 8 -16.577 13.663 12.355 1.00 0.00 H +ATOM 122 HB VAL A 8 -14.269 14.916 13.781 1.00 0.00 H +ATOM 123 HG11 VAL A 8 -15.584 15.954 11.239 1.00 0.00 H +ATOM 124 HG12 VAL A 8 -14.402 16.780 12.256 1.00 0.00 H +ATOM 125 HG13 VAL A 8 -13.946 15.329 11.261 1.00 0.00 H +ATOM 126 HG21 VAL A 8 -15.984 16.747 14.074 1.00 0.00 H +ATOM 127 HG22 VAL A 8 -17.143 15.770 13.150 1.00 0.00 H +ATOM 128 HG23 VAL A 8 -16.669 15.148 14.635 1.00 0.00 H +ATOM 129 N TYR A 9 -13.457 12.480 12.598 1.00 0.00 N +ATOM 130 CA TYR A 9 -12.455 11.543 12.034 1.00 0.00 C +ATOM 131 C TYR A 9 -13.075 10.221 11.489 1.00 0.00 C +ATOM 132 O TYR A 9 -12.769 9.894 10.378 1.00 0.00 O +ATOM 133 CB TYR A 9 -11.361 11.290 13.102 1.00 0.00 C +ATOM 134 CG TYR A 9 -10.565 9.908 13.081 1.00 0.00 C +ATOM 135 CD1 TYR A 9 -9.581 9.740 12.078 1.00 0.00 C +ATOM 136 CD2 TYR A 9 -11.013 8.811 13.847 1.00 0.00 C +ATOM 137 CE1 TYR A 9 -9.013 8.421 11.952 1.00 0.00 C +ATOM 138 CE2 TYR A 9 -10.519 7.558 13.640 1.00 0.00 C +ATOM 139 CZ TYR A 9 -9.456 7.300 12.706 1.00 0.00 C +ATOM 140 OH TYR A 9 -8.914 6.079 12.492 1.00 0.00 O +ATOM 141 H TYR A 9 -13.324 12.793 13.549 1.00 0.00 H +ATOM 142 HA TYR A 9 -12.024 12.078 11.187 1.00 0.00 H +ATOM 143 HB2 TYR A 9 -10.705 12.160 13.136 1.00 0.00 H +ATOM 144 HB3 TYR A 9 -12.000 11.354 13.982 1.00 0.00 H +ATOM 145 HD1 TYR A 9 -9.167 10.596 11.566 1.00 0.00 H +ATOM 146 HD2 TYR A 9 -11.670 9.002 14.682 1.00 0.00 H +ATOM 147 HE1 TYR A 9 -8.085 8.480 11.405 1.00 0.00 H +ATOM 148 HE2 TYR A 9 -11.006 6.768 14.193 1.00 0.00 H +ATOM 149 HH TYR A 9 -8.939 5.905 11.548 1.00 0.00 H +ATOM 150 N ILE A 10 -13.963 9.540 12.234 1.00 0.00 N +ATOM 151 CA ILE A 10 -14.664 8.411 11.736 1.00 0.00 C +ATOM 152 C ILE A 10 -15.590 8.668 10.526 1.00 0.00 C +ATOM 153 O ILE A 10 -15.599 7.982 9.511 1.00 0.00 O +ATOM 154 CB ILE A 10 -15.649 7.841 12.847 1.00 0.00 C +ATOM 155 CG1 ILE A 10 -14.920 7.193 14.013 1.00 0.00 C +ATOM 156 CG2 ILE A 10 -16.716 6.837 12.388 1.00 0.00 C +ATOM 157 CD1 ILE A 10 -15.750 6.844 15.278 1.00 0.00 C +ATOM 158 H ILE A 10 -14.206 9.837 13.168 1.00 0.00 H +ATOM 159 HA ILE A 10 -13.988 7.576 11.552 1.00 0.00 H +ATOM 160 HB ILE A 10 -16.153 8.716 13.257 1.00 0.00 H +ATOM 161 HG12 ILE A 10 -14.470 6.286 13.610 1.00 0.00 H +ATOM 162 HG13 ILE A 10 -14.086 7.846 14.271 1.00 0.00 H +ATOM 163 HG21 ILE A 10 -16.277 6.020 11.816 1.00 0.00 H +ATOM 164 HG22 ILE A 10 -17.375 6.404 13.140 1.00 0.00 H +ATOM 165 HG23 ILE A 10 -17.395 7.305 11.675 1.00 0.00 H +ATOM 166 HD11 ILE A 10 -16.463 7.618 15.562 1.00 0.00 H +ATOM 167 HD12 ILE A 10 -16.256 5.880 15.331 1.00 0.00 H +ATOM 168 HD13 ILE A 10 -15.041 6.790 16.104 1.00 0.00 H +ATOM 169 N THR A 11 -16.312 9.817 10.507 1.00 0.00 N +ATOM 170 CA THR A 11 -17.061 10.292 9.346 1.00 0.00 C +ATOM 171 C THR A 11 -16.167 10.528 8.132 1.00 0.00 C +ATOM 172 O THR A 11 -16.602 10.258 6.984 1.00 0.00 O +ATOM 173 CB THR A 11 -17.994 11.465 9.710 1.00 0.00 C +ATOM 174 CG2 THR A 11 -19.011 11.808 8.606 1.00 0.00 C +ATOM 175 OG1 THR A 11 -18.768 11.197 10.858 1.00 0.00 O +ATOM 176 H THR A 11 -16.034 10.472 11.224 1.00 0.00 H +ATOM 177 HA THR A 11 -17.814 9.586 8.997 1.00 0.00 H +ATOM 178 HB THR A 11 -17.420 12.364 9.936 1.00 0.00 H +ATOM 179 HG1 THR A 11 -18.134 11.010 11.554 1.00 0.00 H +ATOM 180 HG21 THR A 11 -19.585 12.698 8.863 1.00 0.00 H +ATOM 181 HG22 THR A 11 -18.538 12.087 7.665 1.00 0.00 H +ATOM 182 HG23 THR A 11 -19.594 10.914 8.384 1.00 0.00 H +ATOM 183 N VAL A 12 -14.923 11.019 8.396 1.00 0.00 N +ATOM 184 CA VAL A 12 -13.897 11.079 7.386 1.00 0.00 C +ATOM 185 C VAL A 12 -13.452 9.679 6.937 1.00 0.00 C +ATOM 186 O VAL A 12 -13.392 9.497 5.720 1.00 0.00 O +ATOM 187 CB VAL A 12 -12.678 12.077 7.701 1.00 0.00 C +ATOM 188 CG1 VAL A 12 -11.400 11.694 6.922 1.00 0.00 C +ATOM 189 CG2 VAL A 12 -13.139 13.591 7.522 1.00 0.00 C +ATOM 190 H VAL A 12 -14.694 11.254 9.351 1.00 0.00 H +ATOM 191 HA VAL A 12 -14.385 11.472 6.494 1.00 0.00 H +ATOM 192 HB VAL A 12 -12.405 12.119 8.756 1.00 0.00 H +ATOM 193 HG11 VAL A 12 -11.648 11.472 5.884 1.00 0.00 H +ATOM 194 HG12 VAL A 12 -10.744 12.561 6.850 1.00 0.00 H +ATOM 195 HG13 VAL A 12 -10.830 10.917 7.431 1.00 0.00 H +ATOM 196 HG21 VAL A 12 -13.414 13.753 6.480 1.00 0.00 H +ATOM 197 HG22 VAL A 12 -14.038 13.869 8.072 1.00 0.00 H +ATOM 198 HG23 VAL A 12 -12.342 14.305 7.731 1.00 0.00 H +ATOM 199 N GLU A 13 -13.179 8.803 7.868 1.00 0.00 N +ATOM 200 CA GLU A 13 -12.728 7.423 7.516 1.00 0.00 C +ATOM 201 C GLU A 13 -13.785 6.679 6.667 1.00 0.00 C +ATOM 202 O GLU A 13 -13.510 6.006 5.664 1.00 0.00 O +ATOM 203 CB GLU A 13 -12.405 6.637 8.802 1.00 0.00 C +ATOM 204 CG GLU A 13 -11.151 6.949 9.611 1.00 0.00 C +ATOM 205 CD GLU A 13 -9.786 6.374 9.102 1.00 0.00 C +ATOM 206 OE1 GLU A 13 -9.052 5.825 9.963 1.00 0.00 O +ATOM 207 OE2 GLU A 13 -9.493 6.529 7.893 1.00 0.00 O1- +ATOM 208 H GLU A 13 -13.406 8.954 8.840 1.00 0.00 H +ATOM 209 HA GLU A 13 -11.760 7.430 7.015 1.00 0.00 H +ATOM 210 HB2 GLU A 13 -13.272 6.740 9.454 1.00 0.00 H +ATOM 211 HB3 GLU A 13 -12.196 5.608 8.511 1.00 0.00 H +ATOM 212 HG2 GLU A 13 -10.979 8.025 9.610 1.00 0.00 H +ATOM 213 HG3 GLU A 13 -11.329 6.581 10.622 1.00 0.00 H +ATOM 214 N LEU A 14 -15.044 6.823 7.110 1.00 0.00 N +ATOM 215 CA LEU A 14 -16.227 6.251 6.363 1.00 0.00 C +ATOM 216 C LEU A 14 -16.401 6.647 4.866 1.00 0.00 C +ATOM 217 O LEU A 14 -16.764 5.846 4.021 1.00 0.00 O +ATOM 218 CB LEU A 14 -17.532 6.457 7.107 1.00 0.00 C +ATOM 219 CG LEU A 14 -17.613 5.370 8.243 1.00 0.00 C +ATOM 220 CD1 LEU A 14 -18.680 5.750 9.190 1.00 0.00 C +ATOM 221 CD2 LEU A 14 -17.901 3.948 7.556 1.00 0.00 C +ATOM 222 H LEU A 14 -15.115 7.346 7.972 1.00 0.00 H +ATOM 223 HA LEU A 14 -15.932 5.209 6.241 1.00 0.00 H +ATOM 224 HB2 LEU A 14 -17.610 7.430 7.592 1.00 0.00 H +ATOM 225 HB3 LEU A 14 -18.413 6.341 6.476 1.00 0.00 H +ATOM 226 HG LEU A 14 -16.689 5.238 8.806 1.00 0.00 H +ATOM 227 HD11 LEU A 14 -19.164 6.713 9.028 1.00 0.00 H +ATOM 228 HD12 LEU A 14 -19.478 5.007 9.166 1.00 0.00 H +ATOM 229 HD13 LEU A 14 -18.371 5.579 10.221 1.00 0.00 H +ATOM 230 HD21 LEU A 14 -18.150 4.046 6.500 1.00 0.00 H +ATOM 231 HD22 LEU A 14 -16.998 3.370 7.758 1.00 0.00 H +ATOM 232 HD23 LEU A 14 -18.754 3.405 7.964 1.00 0.00 H +ATOM 233 N ALA A 15 -16.018 7.914 4.513 1.00 0.00 N +ATOM 234 CA ALA A 15 -15.995 8.564 3.159 1.00 0.00 C +ATOM 235 C ALA A 15 -14.695 8.147 2.411 1.00 0.00 C +ATOM 236 O ALA A 15 -14.713 8.097 1.195 1.00 0.00 O +ATOM 237 CB ALA A 15 -16.071 10.127 3.258 1.00 0.00 C +ATOM 238 H ALA A 15 -15.751 8.565 5.238 1.00 0.00 H +ATOM 239 HA ALA A 15 -16.792 8.274 2.474 1.00 0.00 H +ATOM 240 HB1 ALA A 15 -15.322 10.432 3.989 1.00 0.00 H +ATOM 241 HB2 ALA A 15 -15.855 10.591 2.296 1.00 0.00 H +ATOM 242 HB3 ALA A 15 -17.028 10.485 3.637 1.00 0.00 H +ATOM 243 N ILE A 16 -13.611 7.928 3.130 1.00 0.00 N +ATOM 244 CA ILE A 16 -12.401 7.266 2.540 1.00 0.00 C +ATOM 245 C ILE A 16 -12.708 5.905 1.996 1.00 0.00 C +ATOM 246 O ILE A 16 -12.318 5.667 0.846 1.00 0.00 O +ATOM 247 CB ILE A 16 -11.188 7.210 3.485 1.00 0.00 C +ATOM 248 CG1 ILE A 16 -10.629 8.611 3.890 1.00 0.00 C +ATOM 249 CG2 ILE A 16 -10.035 6.419 2.840 1.00 0.00 C +ATOM 250 CD1 ILE A 16 -9.866 8.643 5.195 1.00 0.00 C +ATOM 251 H ILE A 16 -13.591 8.096 4.126 1.00 0.00 H +ATOM 252 HA ILE A 16 -12.117 7.782 1.623 1.00 0.00 H +ATOM 253 HB ILE A 16 -11.435 6.570 4.332 1.00 0.00 H +ATOM 254 HG12 ILE A 16 -10.083 9.194 3.148 1.00 0.00 H +ATOM 255 HG13 ILE A 16 -11.500 9.217 4.142 1.00 0.00 H +ATOM 256 HG21 ILE A 16 -9.091 6.513 3.379 1.00 0.00 H +ATOM 257 HG22 ILE A 16 -10.308 5.370 2.733 1.00 0.00 H +ATOM 258 HG23 ILE A 16 -9.887 6.847 1.848 1.00 0.00 H +ATOM 259 HD11 ILE A 16 -10.363 9.221 5.974 1.00 0.00 H +ATOM 260 HD12 ILE A 16 -9.858 7.700 5.742 1.00 0.00 H +ATOM 261 HD13 ILE A 16 -8.833 8.927 4.996 1.00 0.00 H +ATOM 262 N ALA A 17 -13.329 5.085 2.844 1.00 0.00 N +ATOM 263 CA ALA A 17 -13.770 3.680 2.649 1.00 0.00 C +ATOM 264 C ALA A 17 -14.642 3.429 1.415 1.00 0.00 C +ATOM 265 O ALA A 17 -14.390 2.486 0.660 1.00 0.00 O +ATOM 266 CB ALA A 17 -14.388 3.013 3.856 1.00 0.00 C +ATOM 267 H ALA A 17 -13.556 5.455 3.756 1.00 0.00 H +ATOM 268 HA ALA A 17 -12.882 3.090 2.422 1.00 0.00 H +ATOM 269 HB1 ALA A 17 -13.774 3.330 4.699 1.00 0.00 H +ATOM 270 HB2 ALA A 17 -15.396 3.398 4.007 1.00 0.00 H +ATOM 271 HB3 ALA A 17 -14.298 1.927 3.822 1.00 0.00 H +ATOM 272 N VAL A 18 -15.590 4.398 1.119 1.00 0.00 N +ATOM 273 CA VAL A 18 -16.355 4.420 -0.149 1.00 0.00 C +ATOM 274 C VAL A 18 -15.435 4.419 -1.393 1.00 0.00 C +ATOM 275 O VAL A 18 -15.507 3.483 -2.241 1.00 0.00 O +ATOM 276 CB VAL A 18 -17.363 5.569 -0.283 1.00 0.00 C +ATOM 277 CG1 VAL A 18 -18.071 5.632 -1.678 1.00 0.00 C +ATOM 278 CG2 VAL A 18 -18.452 5.399 0.786 1.00 0.00 C +ATOM 279 H VAL A 18 -15.594 5.150 1.793 1.00 0.00 H +ATOM 280 HA VAL A 18 -16.970 3.520 -0.148 1.00 0.00 H +ATOM 281 HB VAL A 18 -16.792 6.485 -0.135 1.00 0.00 H +ATOM 282 HG11 VAL A 18 -18.766 6.468 -1.759 1.00 0.00 H +ATOM 283 HG12 VAL A 18 -17.332 5.900 -2.433 1.00 0.00 H +ATOM 284 HG13 VAL A 18 -18.545 4.659 -1.805 1.00 0.00 H +ATOM 285 HG21 VAL A 18 -18.985 6.346 0.862 1.00 0.00 H +ATOM 286 HG22 VAL A 18 -19.073 4.504 0.734 1.00 0.00 H +ATOM 287 HG23 VAL A 18 -17.938 5.326 1.744 1.00 0.00 H +ATOM 288 N LEU A 19 -14.517 5.357 -1.418 1.00 0.00 N +ATOM 289 CA LEU A 19 -13.800 5.707 -2.639 1.00 0.00 C +ATOM 290 C LEU A 19 -12.645 4.736 -2.812 1.00 0.00 C +ATOM 291 O LEU A 19 -12.261 4.337 -3.903 1.00 0.00 O +ATOM 292 CB LEU A 19 -13.245 7.197 -2.453 1.00 0.00 C +ATOM 293 CG LEU A 19 -14.191 8.371 -2.228 1.00 0.00 C +ATOM 294 CD1 LEU A 19 -13.341 9.622 -1.914 1.00 0.00 C +ATOM 295 CD2 LEU A 19 -15.353 8.502 -3.201 1.00 0.00 C +ATOM 296 H LEU A 19 -14.286 5.854 -0.570 1.00 0.00 H +ATOM 297 HA LEU A 19 -14.462 5.669 -3.504 1.00 0.00 H +ATOM 298 HB2 LEU A 19 -12.522 7.089 -1.644 1.00 0.00 H +ATOM 299 HB3 LEU A 19 -12.709 7.463 -3.365 1.00 0.00 H +ATOM 300 HG LEU A 19 -14.650 8.230 -1.250 1.00 0.00 H +ATOM 301 HD11 LEU A 19 -13.132 10.051 -2.895 1.00 0.00 H +ATOM 302 HD12 LEU A 19 -13.941 10.357 -1.377 1.00 0.00 H +ATOM 303 HD13 LEU A 19 -12.386 9.425 -1.426 1.00 0.00 H +ATOM 304 HD21 LEU A 19 -15.270 7.851 -4.072 1.00 0.00 H +ATOM 305 HD22 LEU A 19 -16.265 8.190 -2.692 1.00 0.00 H +ATOM 306 HD23 LEU A 19 -15.560 9.531 -3.495 1.00 0.00 H +ATOM 307 N ALA A 20 -11.968 4.300 -1.722 1.00 0.00 N +ATOM 308 CA ALA A 20 -10.909 3.311 -1.733 1.00 0.00 C +ATOM 309 C ALA A 20 -11.476 1.865 -2.113 1.00 0.00 C +ATOM 310 O ALA A 20 -10.784 1.135 -2.822 1.00 0.00 O +ATOM 311 CB ALA A 20 -10.281 3.253 -0.353 1.00 0.00 C +ATOM 312 H ALA A 20 -12.246 4.827 -0.907 1.00 0.00 H +ATOM 313 HA ALA A 20 -10.148 3.538 -2.480 1.00 0.00 H +ATOM 314 HB1 ALA A 20 -10.994 3.134 0.463 1.00 0.00 H +ATOM 315 HB2 ALA A 20 -9.555 2.443 -0.271 1.00 0.00 H +ATOM 316 HB3 ALA A 20 -9.765 4.145 0.000 1.00 0.00 H +ATOM 317 N ILE A 21 -12.776 1.562 -1.940 1.00 0.00 N +ATOM 318 CA ILE A 21 -13.458 0.390 -2.614 1.00 0.00 C +ATOM 319 C ILE A 21 -13.846 0.789 -4.090 1.00 0.00 C +ATOM 320 O ILE A 21 -13.390 0.142 -5.041 1.00 0.00 O +ATOM 321 CB ILE A 21 -14.821 0.013 -1.866 1.00 0.00 C +ATOM 322 CG1 ILE A 21 -14.524 -0.524 -0.448 1.00 0.00 C +ATOM 323 CG2 ILE A 21 -15.604 -1.112 -2.588 1.00 0.00 C +ATOM 324 CD1 ILE A 21 -15.815 -0.503 0.340 1.00 0.00 C +ATOM 325 H ILE A 21 -13.440 2.151 -1.457 1.00 0.00 H +ATOM 326 HA ILE A 21 -12.699 -0.391 -2.644 1.00 0.00 H +ATOM 327 HB ILE A 21 -15.563 0.810 -1.925 1.00 0.00 H +ATOM 328 HG12 ILE A 21 -14.189 -1.560 -0.507 1.00 0.00 H +ATOM 329 HG13 ILE A 21 -13.658 -0.011 -0.030 1.00 0.00 H +ATOM 330 HG21 ILE A 21 -16.412 -1.606 -2.048 1.00 0.00 H +ATOM 331 HG22 ILE A 21 -16.125 -0.689 -3.448 1.00 0.00 H +ATOM 332 HG23 ILE A 21 -14.947 -1.942 -2.843 1.00 0.00 H +ATOM 333 HD11 ILE A 21 -16.270 -1.491 0.414 1.00 0.00 H +ATOM 334 HD12 ILE A 21 -15.560 -0.330 1.385 1.00 0.00 H +ATOM 335 HD13 ILE A 21 -16.685 0.074 0.026 1.00 0.00 H +ATOM 336 N LEU A 22 -14.507 1.917 -4.257 1.00 0.00 N +ATOM 337 CA LEU A 22 -15.223 2.277 -5.549 1.00 0.00 C +ATOM 338 C LEU A 22 -14.309 2.388 -6.754 1.00 0.00 C +ATOM 339 O LEU A 22 -14.479 1.669 -7.716 1.00 0.00 O +ATOM 340 CB LEU A 22 -16.202 3.560 -5.246 1.00 0.00 C +ATOM 341 CG LEU A 22 -16.754 4.349 -6.391 1.00 0.00 C +ATOM 342 CD1 LEU A 22 -17.433 3.441 -7.404 1.00 0.00 C +ATOM 343 CD2 LEU A 22 -17.568 5.574 -5.957 1.00 0.00 C +ATOM 344 H LEU A 22 -14.587 2.526 -3.455 1.00 0.00 H +ATOM 345 HA LEU A 22 -15.939 1.476 -5.735 1.00 0.00 H +ATOM 346 HB2 LEU A 22 -17.027 3.101 -4.701 1.00 0.00 H +ATOM 347 HB3 LEU A 22 -15.727 4.299 -4.602 1.00 0.00 H +ATOM 348 HG LEU A 22 -15.910 4.775 -6.932 1.00 0.00 H +ATOM 349 HD11 LEU A 22 -18.434 3.764 -7.690 1.00 0.00 H +ATOM 350 HD12 LEU A 22 -16.884 3.247 -8.325 1.00 0.00 H +ATOM 351 HD13 LEU A 22 -17.628 2.465 -6.961 1.00 0.00 H +ATOM 352 HD21 LEU A 22 -17.610 5.533 -4.869 1.00 0.00 H +ATOM 353 HD22 LEU A 22 -16.956 6.463 -6.112 1.00 0.00 H +ATOM 354 HD23 LEU A 22 -18.541 5.559 -6.449 1.00 0.00 H +ATOM 355 N GLY A 23 -13.268 3.192 -6.611 1.00 0.00 N +ATOM 356 CA GLY A 23 -12.370 3.440 -7.740 1.00 0.00 C +ATOM 357 C GLY A 23 -11.550 2.143 -8.065 1.00 0.00 C +ATOM 358 O GLY A 23 -11.208 1.952 -9.273 1.00 0.00 O +ATOM 359 H GLY A 23 -13.050 3.594 -5.710 1.00 0.00 H +ATOM 360 HA2 GLY A 23 -13.012 3.716 -8.577 1.00 0.00 H +ATOM 361 HA3 GLY A 23 -11.660 4.253 -7.588 1.00 0.00 H +ATOM 362 N ASN A 24 -11.338 1.308 -7.081 1.00 0.00 N +ATOM 363 CA ASN A 24 -10.514 0.079 -7.126 1.00 0.00 C +ATOM 364 C ASN A 24 -11.324 -1.038 -7.661 1.00 0.00 C +ATOM 365 O ASN A 24 -10.730 -1.798 -8.354 1.00 0.00 O +ATOM 366 CB ASN A 24 -9.841 -0.183 -5.820 1.00 0.00 C +ATOM 367 CG ASN A 24 -8.667 0.817 -5.633 1.00 0.00 C +ATOM 368 ND2 ASN A 24 -8.823 1.544 -4.547 1.00 0.00 N +ATOM 369 OD1 ASN A 24 -7.789 0.960 -6.474 1.00 0.00 O +ATOM 370 H ASN A 24 -11.983 1.449 -6.316 1.00 0.00 H +ATOM 371 HA ASN A 24 -9.710 0.288 -7.831 1.00 0.00 H +ATOM 372 HB2 ASN A 24 -10.564 -0.281 -5.009 1.00 0.00 H +ATOM 373 HB3 ASN A 24 -9.250 -1.099 -5.850 1.00 0.00 H +ATOM 374 HD21 ASN A 24 -9.531 1.317 -3.864 1.00 0.00 H +ATOM 375 HD22 ASN A 24 -8.220 2.354 -4.536 1.00 0.00 H +ATOM 376 N VAL A 25 -12.693 -1.116 -7.457 1.00 0.00 N +ATOM 377 CA VAL A 25 -13.563 -2.051 -8.165 1.00 0.00 C +ATOM 378 C VAL A 25 -13.553 -1.707 -9.613 1.00 0.00 C +ATOM 379 O VAL A 25 -13.449 -2.587 -10.457 1.00 0.00 O +ATOM 380 CB VAL A 25 -14.932 -2.089 -7.517 1.00 0.00 C +ATOM 381 CG1 VAL A 25 -16.007 -2.671 -8.415 1.00 0.00 C +ATOM 382 CG2 VAL A 25 -14.786 -2.890 -6.196 1.00 0.00 C +ATOM 383 H VAL A 25 -13.224 -0.496 -6.862 1.00 0.00 H +ATOM 384 HA VAL A 25 -13.297 -3.108 -8.140 1.00 0.00 H +ATOM 385 HB VAL A 25 -15.218 -1.085 -7.203 1.00 0.00 H +ATOM 386 HG11 VAL A 25 -16.095 -2.060 -9.313 1.00 0.00 H +ATOM 387 HG12 VAL A 25 -16.044 -3.755 -8.520 1.00 0.00 H +ATOM 388 HG13 VAL A 25 -16.976 -2.475 -7.956 1.00 0.00 H +ATOM 389 HG21 VAL A 25 -15.775 -3.018 -5.754 1.00 0.00 H +ATOM 390 HG22 VAL A 25 -14.379 -3.895 -6.311 1.00 0.00 H +ATOM 391 HG23 VAL A 25 -14.149 -2.269 -5.566 1.00 0.00 H +ATOM 392 N LEU A 26 -13.595 -0.381 -9.966 1.00 0.00 N +ATOM 393 CA LEU A 26 -13.490 0.191 -11.291 1.00 0.00 C +ATOM 394 C LEU A 26 -12.169 -0.184 -12.019 1.00 0.00 C +ATOM 395 O LEU A 26 -12.308 -0.832 -13.039 1.00 0.00 O +ATOM 396 CB LEU A 26 -13.930 1.684 -11.254 1.00 0.00 C +ATOM 397 CG LEU A 26 -13.809 2.523 -12.535 1.00 0.00 C +ATOM 398 CD1 LEU A 26 -14.828 2.040 -13.548 1.00 0.00 C +ATOM 399 CD2 LEU A 26 -14.191 3.974 -12.249 1.00 0.00 C +ATOM 400 H LEU A 26 -13.378 0.235 -9.196 1.00 0.00 H +ATOM 401 HA LEU A 26 -14.238 -0.289 -11.922 1.00 0.00 H +ATOM 402 HB2 LEU A 26 -15.002 1.784 -11.082 1.00 0.00 H +ATOM 403 HB3 LEU A 26 -13.384 2.165 -10.441 1.00 0.00 H +ATOM 404 HG LEU A 26 -12.802 2.477 -12.949 1.00 0.00 H +ATOM 405 HD11 LEU A 26 -14.262 1.566 -14.350 1.00 0.00 H +ATOM 406 HD12 LEU A 26 -15.550 1.339 -13.127 1.00 0.00 H +ATOM 407 HD13 LEU A 26 -15.408 2.751 -14.137 1.00 0.00 H +ATOM 408 HD21 LEU A 26 -15.265 4.012 -12.071 1.00 0.00 H +ATOM 409 HD22 LEU A 26 -13.601 4.210 -11.363 1.00 0.00 H +ATOM 410 HD23 LEU A 26 -13.897 4.551 -13.126 1.00 0.00 H +ATOM 411 N VAL A 27 -10.993 0.126 -11.496 1.00 0.00 N +ATOM 412 CA VAL A 27 -9.655 -0.314 -12.116 1.00 0.00 C +ATOM 413 C VAL A 27 -9.512 -1.809 -12.382 1.00 0.00 C +ATOM 414 O VAL A 27 -8.982 -2.113 -13.418 1.00 0.00 O +ATOM 415 CB VAL A 27 -8.456 0.264 -11.263 1.00 0.00 C +ATOM 416 CG1 VAL A 27 -7.021 -0.241 -11.701 1.00 0.00 C +ATOM 417 CG2 VAL A 27 -8.511 1.741 -11.182 1.00 0.00 C +ATOM 418 H VAL A 27 -10.828 0.831 -10.792 1.00 0.00 H +ATOM 419 HA VAL A 27 -9.553 0.164 -13.090 1.00 0.00 H +ATOM 420 HB VAL A 27 -8.630 -0.028 -10.227 1.00 0.00 H +ATOM 421 HG11 VAL A 27 -6.762 -0.095 -12.750 1.00 0.00 H +ATOM 422 HG12 VAL A 27 -6.292 0.274 -11.076 1.00 0.00 H +ATOM 423 HG13 VAL A 27 -6.829 -1.254 -11.346 1.00 0.00 H +ATOM 424 HG21 VAL A 27 -8.028 2.244 -12.020 1.00 0.00 H +ATOM 425 HG22 VAL A 27 -9.476 2.245 -11.138 1.00 0.00 H +ATOM 426 HG23 VAL A 27 -7.884 2.114 -10.372 1.00 0.00 H +ATOM 427 N CYS A 28 -9.973 -2.654 -11.454 1.00 0.00 N +ATOM 428 CA CYS A 28 -10.024 -4.167 -11.639 1.00 0.00 C +ATOM 429 C CYS A 28 -10.988 -4.586 -12.734 1.00 0.00 C +ATOM 430 O CYS A 28 -10.498 -5.308 -13.589 1.00 0.00 O +ATOM 431 CB CYS A 28 -10.444 -4.850 -10.317 1.00 0.00 C +ATOM 432 SG CYS A 28 -9.255 -4.548 -8.964 1.00 0.00 S +ATOM 433 H CYS A 28 -10.241 -2.230 -10.578 1.00 0.00 H +ATOM 434 HA CYS A 28 -8.971 -4.389 -11.815 1.00 0.00 H +ATOM 435 HB2 CYS A 28 -11.434 -4.542 -9.981 1.00 0.00 H +ATOM 436 HB3 CYS A 28 -10.473 -5.939 -10.348 1.00 0.00 H +ATOM 437 HG CYS A 28 -10.042 -3.624 -8.405 1.00 0.00 H +ATOM 438 N TRP A 29 -12.293 -4.262 -12.621 1.00 0.00 N +ATOM 439 CA TRP A 29 -13.261 -4.414 -13.685 1.00 0.00 C +ATOM 440 C TRP A 29 -12.806 -3.873 -15.093 1.00 0.00 C +ATOM 441 O TRP A 29 -12.747 -4.732 -15.991 1.00 0.00 O +ATOM 442 CB TRP A 29 -14.655 -3.895 -13.270 1.00 0.00 C +ATOM 443 CG TRP A 29 -15.847 -4.195 -14.137 1.00 0.00 C +ATOM 444 CD1 TRP A 29 -16.078 -5.319 -14.894 1.00 0.00 C +ATOM 445 CD2 TRP A 29 -17.167 -3.470 -14.144 1.00 0.00 C +ATOM 446 CE2 TRP A 29 -18.025 -4.110 -15.129 1.00 0.00 C +ATOM 447 CE3 TRP A 29 -17.606 -2.366 -13.476 1.00 0.00 C +ATOM 448 NE1 TRP A 29 -17.361 -5.237 -15.495 1.00 0.00 N +ATOM 449 CZ2 TRP A 29 -19.260 -3.622 -15.353 1.00 0.00 C +ATOM 450 CZ3 TRP A 29 -18.904 -1.842 -13.705 1.00 0.00 C +ATOM 451 CH2 TRP A 29 -19.748 -2.494 -14.631 1.00 0.00 C +ATOM 452 H TRP A 29 -12.659 -3.700 -11.866 1.00 0.00 H +ATOM 453 HA TRP A 29 -13.269 -5.483 -13.893 1.00 0.00 H +ATOM 454 HB2 TRP A 29 -14.907 -4.432 -12.355 1.00 0.00 H +ATOM 455 HB3 TRP A 29 -14.708 -2.831 -13.038 1.00 0.00 H +ATOM 456 HD1 TRP A 29 -15.369 -6.129 -14.977 1.00 0.00 H +ATOM 457 HE1 TRP A 29 -17.736 -6.023 -16.006 1.00 0.00 H +ATOM 458 HE3 TRP A 29 -16.862 -2.012 -12.777 1.00 0.00 H +ATOM 459 HZ2 TRP A 29 -19.917 -4.166 -16.015 1.00 0.00 H +ATOM 460 HZ3 TRP A 29 -19.225 -0.930 -13.225 1.00 0.00 H +ATOM 461 HH2 TRP A 29 -20.733 -2.091 -14.818 1.00 0.00 H +ATOM 462 N ALA A 30 -12.387 -2.625 -15.176 1.00 0.00 N +ATOM 463 CA ALA A 30 -11.802 -2.040 -16.358 1.00 0.00 C +ATOM 464 C ALA A 30 -10.655 -2.878 -17.055 1.00 0.00 C +ATOM 465 O ALA A 30 -10.728 -3.110 -18.245 1.00 0.00 O +ATOM 466 CB ALA A 30 -11.248 -0.615 -16.034 1.00 0.00 C +ATOM 467 H ALA A 30 -12.285 -2.186 -14.272 1.00 0.00 H +ATOM 468 HA ALA A 30 -12.659 -2.013 -17.032 1.00 0.00 H +ATOM 469 HB1 ALA A 30 -10.969 0.022 -16.873 1.00 0.00 H +ATOM 470 HB2 ALA A 30 -12.050 -0.156 -15.455 1.00 0.00 H +ATOM 471 HB3 ALA A 30 -10.406 -0.550 -15.344 1.00 0.00 H +ATOM 472 N VAL A 31 -9.689 -3.418 -16.304 1.00 0.00 N +ATOM 473 CA VAL A 31 -8.662 -4.338 -16.868 1.00 0.00 C +ATOM 474 C VAL A 31 -9.278 -5.715 -17.160 1.00 0.00 C +ATOM 475 O VAL A 31 -8.772 -6.439 -18.032 1.00 0.00 O +ATOM 476 CB VAL A 31 -7.560 -4.567 -15.815 1.00 0.00 C +ATOM 477 CG1 VAL A 31 -6.511 -5.607 -16.286 1.00 0.00 C +ATOM 478 CG2 VAL A 31 -6.801 -3.257 -15.657 1.00 0.00 C +ATOM 479 H VAL A 31 -9.684 -3.411 -15.294 1.00 0.00 H +ATOM 480 HA VAL A 31 -8.212 -3.997 -17.800 1.00 0.00 H +ATOM 481 HB VAL A 31 -8.052 -4.691 -14.851 1.00 0.00 H +ATOM 482 HG11 VAL A 31 -6.829 -6.647 -16.214 1.00 0.00 H +ATOM 483 HG12 VAL A 31 -6.241 -5.425 -17.327 1.00 0.00 H +ATOM 484 HG13 VAL A 31 -5.644 -5.552 -15.628 1.00 0.00 H +ATOM 485 HG21 VAL A 31 -5.898 -3.085 -16.243 1.00 0.00 H +ATOM 486 HG22 VAL A 31 -7.373 -2.343 -15.815 1.00 0.00 H +ATOM 487 HG23 VAL A 31 -6.526 -3.104 -14.613 1.00 0.00 H +ATOM 488 N TRP A 32 -10.350 -6.188 -16.443 1.00 0.00 N +ATOM 489 CA TRP A 32 -11.055 -7.488 -16.710 1.00 0.00 C +ATOM 490 C TRP A 32 -11.722 -7.399 -18.101 1.00 0.00 C +ATOM 491 O TRP A 32 -11.624 -8.345 -18.883 1.00 0.00 O +ATOM 492 CB TRP A 32 -12.010 -7.945 -15.552 1.00 0.00 C +ATOM 493 CG TRP A 32 -12.943 -9.085 -15.849 1.00 0.00 C +ATOM 494 CD1 TRP A 32 -14.298 -9.018 -16.035 1.00 0.00 C +ATOM 495 CD2 TRP A 32 -12.630 -10.469 -15.851 1.00 0.00 C +ATOM 496 CE2 TRP A 32 -13.784 -11.226 -16.087 1.00 0.00 C +ATOM 497 CE3 TRP A 32 -11.533 -11.238 -15.565 1.00 0.00 C +ATOM 498 NE1 TRP A 32 -14.808 -10.279 -16.251 1.00 0.00 N +ATOM 499 CZ2 TRP A 32 -13.830 -12.622 -16.098 1.00 0.00 C +ATOM 500 CZ3 TRP A 32 -11.510 -12.631 -15.463 1.00 0.00 C +ATOM 501 CH2 TRP A 32 -12.655 -13.397 -15.829 1.00 0.00 C +ATOM 502 H TRP A 32 -10.849 -5.666 -15.737 1.00 0.00 H +ATOM 503 HA TRP A 32 -10.300 -8.273 -16.745 1.00 0.00 H +ATOM 504 HB2 TRP A 32 -11.412 -8.254 -14.694 1.00 0.00 H +ATOM 505 HB3 TRP A 32 -12.624 -7.126 -15.178 1.00 0.00 H +ATOM 506 HD1 TRP A 32 -14.821 -8.076 -16.099 1.00 0.00 H +ATOM 507 HE1 TRP A 32 -15.784 -10.433 -16.461 1.00 0.00 H +ATOM 508 HE3 TRP A 32 -10.651 -10.671 -15.305 1.00 0.00 H +ATOM 509 HZ2 TRP A 32 -14.697 -13.191 -16.401 1.00 0.00 H +ATOM 510 HZ3 TRP A 32 -10.570 -13.133 -15.289 1.00 0.00 H +ATOM 511 HH2 TRP A 32 -12.691 -14.465 -15.983 1.00 0.00 H +ATOM 512 N LEU A 33 -12.292 -6.221 -18.420 1.00 0.00 N +ATOM 513 CA LEU A 33 -13.008 -5.825 -19.612 1.00 0.00 C +ATOM 514 C LEU A 33 -12.008 -5.631 -20.751 1.00 0.00 C +ATOM 515 O LEU A 33 -12.029 -6.378 -21.723 1.00 0.00 O +ATOM 516 CB LEU A 33 -13.849 -4.599 -19.341 1.00 0.00 C +ATOM 517 CG LEU A 33 -15.121 -4.739 -18.417 1.00 0.00 C +ATOM 518 CD1 LEU A 33 -15.605 -3.305 -18.053 1.00 0.00 C +ATOM 519 CD2 LEU A 33 -16.214 -5.743 -19.017 1.00 0.00 C +ATOM 520 H LEU A 33 -12.403 -5.609 -17.624 1.00 0.00 H +ATOM 521 HA LEU A 33 -13.737 -6.595 -19.866 1.00 0.00 H +ATOM 522 HB2 LEU A 33 -13.157 -3.836 -18.984 1.00 0.00 H +ATOM 523 HB3 LEU A 33 -14.216 -4.282 -20.316 1.00 0.00 H +ATOM 524 HG LEU A 33 -14.794 -5.228 -17.499 1.00 0.00 H +ATOM 525 HD11 LEU A 33 -15.028 -2.560 -18.601 1.00 0.00 H +ATOM 526 HD12 LEU A 33 -16.660 -3.363 -18.320 1.00 0.00 H +ATOM 527 HD13 LEU A 33 -15.534 -3.008 -17.007 1.00 0.00 H +ATOM 528 HD21 LEU A 33 -15.841 -6.442 -19.766 1.00 0.00 H +ATOM 529 HD22 LEU A 33 -16.556 -6.374 -18.197 1.00 0.00 H +ATOM 530 HD23 LEU A 33 -17.118 -5.216 -19.323 1.00 0.00 H +ATOM 531 N ASN A 34 -11.133 -4.622 -20.677 1.00 0.00 N +ATOM 532 CA ASN A 34 -10.243 -4.219 -21.788 1.00 0.00 C +ATOM 533 C ASN A 34 -8.946 -5.005 -21.872 1.00 0.00 C +ATOM 534 O ASN A 34 -8.071 -4.883 -21.020 1.00 0.00 O +ATOM 535 CB ASN A 34 -9.893 -2.740 -21.712 1.00 0.00 C +ATOM 536 CG ASN A 34 -9.362 -2.075 -22.917 1.00 0.00 C +ATOM 537 ND2 ASN A 34 -9.619 -0.754 -22.989 1.00 0.00 N +ATOM 538 OD1 ASN A 34 -8.798 -2.709 -23.833 1.00 0.00 O +ATOM 539 H ASN A 34 -11.066 -4.049 -19.848 1.00 0.00 H +ATOM 540 HA ASN A 34 -10.806 -4.380 -22.707 1.00 0.00 H +ATOM 541 HB2 ASN A 34 -10.779 -2.177 -21.420 1.00 0.00 H +ATOM 542 HB3 ASN A 34 -9.198 -2.605 -20.883 1.00 0.00 H +ATOM 543 HD21 ASN A 34 -10.270 -0.408 -22.298 1.00 0.00 H +ATOM 544 HD22 ASN A 34 -9.388 -0.179 -23.786 1.00 0.00 H +ATOM 545 N SER A 35 -8.747 -5.780 -22.951 1.00 0.00 N +ATOM 546 CA SER A 35 -7.480 -6.497 -23.380 1.00 0.00 C +ATOM 547 C SER A 35 -6.293 -5.653 -23.719 1.00 0.00 C +ATOM 548 O SER A 35 -5.202 -6.102 -23.542 1.00 0.00 O +ATOM 549 CB SER A 35 -7.894 -7.413 -24.483 1.00 0.00 C +ATOM 550 OG SER A 35 -8.515 -6.613 -25.427 1.00 0.00 O +ATOM 551 H SER A 35 -9.422 -5.851 -23.699 1.00 0.00 H +ATOM 552 HA SER A 35 -7.168 -7.101 -22.528 1.00 0.00 H +ATOM 553 HB2 SER A 35 -7.005 -7.671 -25.058 1.00 0.00 H +ATOM 554 HB3 SER A 35 -8.536 -8.252 -24.213 1.00 0.00 H +ATOM 555 HG SER A 35 -7.904 -6.464 -26.152 1.00 0.00 H +ATOM 556 N ASN A 36 -6.511 -4.413 -24.110 1.00 0.00 N +ATOM 557 CA ASN A 36 -5.437 -3.466 -24.364 1.00 0.00 C +ATOM 558 C ASN A 36 -4.788 -3.100 -22.994 1.00 0.00 C +ATOM 559 O ASN A 36 -3.599 -2.805 -22.997 1.00 0.00 O +ATOM 560 CB ASN A 36 -5.933 -2.111 -25.025 1.00 0.00 C +ATOM 561 CG ASN A 36 -6.548 -2.361 -26.393 1.00 0.00 C +ATOM 562 ND2 ASN A 36 -7.649 -1.640 -26.662 1.00 0.00 N +ATOM 563 OD1 ASN A 36 -6.082 -3.175 -27.155 1.00 0.00 O +ATOM 564 H ASN A 36 -7.415 -3.987 -24.261 1.00 0.00 H +ATOM 565 HA ASN A 36 -4.625 -3.897 -24.949 1.00 0.00 H +ATOM 566 HB2 ASN A 36 -6.564 -1.609 -24.291 1.00 0.00 H +ATOM 567 HB3 ASN A 36 -5.075 -1.459 -25.187 1.00 0.00 H +ATOM 568 HD21 ASN A 36 -7.855 -0.781 -26.172 1.00 0.00 H +ATOM 569 HD22 ASN A 36 -8.206 -1.836 -27.481 1.00 0.00 H +ATOM 570 N LEU A 37 -5.473 -3.017 -21.878 1.00 0.00 N +ATOM 571 CA LEU A 37 -4.904 -2.747 -20.573 1.00 0.00 C +ATOM 572 C LEU A 37 -4.096 -4.011 -20.100 1.00 0.00 C +ATOM 573 O LEU A 37 -3.064 -3.792 -19.447 1.00 0.00 O +ATOM 574 CB LEU A 37 -5.939 -2.235 -19.548 1.00 0.00 C +ATOM 575 CG LEU A 37 -6.637 -0.861 -19.902 1.00 0.00 C +ATOM 576 CD1 LEU A 37 -7.842 -0.575 -19.017 1.00 0.00 C +ATOM 577 CD2 LEU A 37 -5.556 0.276 -20.044 1.00 0.00 C +ATOM 578 H LEU A 37 -6.453 -3.235 -21.764 1.00 0.00 H +ATOM 579 HA LEU A 37 -4.161 -1.955 -20.668 1.00 0.00 H +ATOM 580 HB2 LEU A 37 -6.652 -3.024 -19.311 1.00 0.00 H +ATOM 581 HB3 LEU A 37 -5.518 -2.004 -18.570 1.00 0.00 H +ATOM 582 HG LEU A 37 -7.107 -1.099 -20.857 1.00 0.00 H +ATOM 583 HD11 LEU A 37 -8.732 -0.716 -19.631 1.00 0.00 H +ATOM 584 HD12 LEU A 37 -7.917 -1.339 -18.243 1.00 0.00 H +ATOM 585 HD13 LEU A 37 -7.819 0.418 -18.568 1.00 0.00 H +ATOM 586 HD21 LEU A 37 -5.773 0.979 -19.239 1.00 0.00 H +ATOM 587 HD22 LEU A 37 -4.531 -0.033 -19.839 1.00 0.00 H +ATOM 588 HD23 LEU A 37 -5.574 0.747 -21.027 1.00 0.00 H +ATOM 589 N GLN A 38 -4.485 -5.274 -20.412 1.00 0.00 N +ATOM 590 CA GLN A 38 -3.882 -6.429 -19.948 1.00 0.00 C +ATOM 591 C GLN A 38 -2.428 -6.671 -20.479 1.00 0.00 C +ATOM 592 O GLN A 38 -2.351 -6.802 -21.699 1.00 0.00 O +ATOM 593 CB GLN A 38 -4.813 -7.587 -20.424 1.00 0.00 C +ATOM 594 CG GLN A 38 -6.138 -7.652 -19.649 1.00 0.00 C +ATOM 595 CD GLN A 38 -7.150 -8.671 -20.221 1.00 0.00 C +ATOM 596 NE2 GLN A 38 -8.417 -8.400 -20.033 1.00 0.00 N +ATOM 597 OE1 GLN A 38 -6.731 -9.652 -20.928 1.00 0.00 O +ATOM 598 H GLN A 38 -5.229 -5.477 -21.065 1.00 0.00 H +ATOM 599 HA GLN A 38 -3.955 -6.456 -18.860 1.00 0.00 H +ATOM 600 HB2 GLN A 38 -4.959 -7.578 -21.504 1.00 0.00 H +ATOM 601 HB3 GLN A 38 -4.223 -8.488 -20.259 1.00 0.00 H +ATOM 602 HG2 GLN A 38 -5.897 -8.062 -18.668 1.00 0.00 H +ATOM 603 HG3 GLN A 38 -6.644 -6.696 -19.513 1.00 0.00 H +ATOM 604 HE21 GLN A 38 -8.736 -7.646 -19.442 1.00 0.00 H +ATOM 605 HE22 GLN A 38 -8.988 -8.876 -20.717 1.00 0.00 H +ATOM 606 N ASN A 39 -1.436 -6.565 -19.630 1.00 0.00 N +ATOM 607 CA ASN A 39 -0.092 -7.072 -19.926 1.00 0.00 C +ATOM 608 C ASN A 39 0.392 -7.539 -18.502 1.00 0.00 C +ATOM 609 O ASN A 39 -0.200 -7.343 -17.418 1.00 0.00 O +ATOM 610 CB ASN A 39 0.687 -5.880 -20.520 1.00 0.00 C +ATOM 611 CG ASN A 39 0.997 -4.649 -19.652 1.00 0.00 C +ATOM 612 ND2 ASN A 39 1.679 -3.684 -20.249 1.00 0.00 N +ATOM 613 OD1 ASN A 39 0.764 -4.525 -18.442 1.00 0.00 O +ATOM 614 H ASN A 39 -1.694 -6.517 -18.655 1.00 0.00 H +ATOM 615 HA ASN A 39 -0.071 -7.941 -20.583 1.00 0.00 H +ATOM 616 HB2 ASN A 39 1.635 -6.239 -20.922 1.00 0.00 H +ATOM 617 HB3 ASN A 39 0.054 -5.512 -21.328 1.00 0.00 H +ATOM 618 HD21 ASN A 39 2.057 -3.795 -21.179 1.00 0.00 H +ATOM 619 HD22 ASN A 39 2.016 -2.872 -19.752 1.00 0.00 H +ATOM 620 N VAL A 40 1.527 -8.191 -18.548 1.00 0.00 N +ATOM 621 CA VAL A 40 2.101 -8.777 -17.318 1.00 0.00 C +ATOM 622 C VAL A 40 2.527 -7.740 -16.242 1.00 0.00 C +ATOM 623 O VAL A 40 2.333 -8.082 -15.056 1.00 0.00 O +ATOM 624 CB VAL A 40 3.296 -9.705 -17.645 1.00 0.00 C +ATOM 625 CG1 VAL A 40 3.809 -10.560 -16.534 1.00 0.00 C +ATOM 626 CG2 VAL A 40 2.857 -10.599 -18.716 1.00 0.00 C +ATOM 627 H VAL A 40 2.091 -8.141 -19.385 1.00 0.00 H +ATOM 628 HA VAL A 40 1.365 -9.374 -16.780 1.00 0.00 H +ATOM 629 HB VAL A 40 4.131 -9.133 -18.048 1.00 0.00 H +ATOM 630 HG11 VAL A 40 2.976 -10.921 -15.930 1.00 0.00 H +ATOM 631 HG12 VAL A 40 4.287 -11.527 -16.687 1.00 0.00 H +ATOM 632 HG13 VAL A 40 4.356 -9.976 -15.794 1.00 0.00 H +ATOM 633 HG21 VAL A 40 3.593 -11.338 -19.031 1.00 0.00 H +ATOM 634 HG22 VAL A 40 1.912 -11.089 -18.480 1.00 0.00 H +ATOM 635 HG23 VAL A 40 2.617 -10.063 -19.634 1.00 0.00 H +ATOM 636 N THR A 41 2.992 -6.546 -16.642 1.00 0.00 N +ATOM 637 CA THR A 41 3.299 -5.468 -15.730 1.00 0.00 C +ATOM 638 C THR A 41 2.142 -4.948 -14.893 1.00 0.00 C +ATOM 639 O THR A 41 2.369 -4.634 -13.779 1.00 0.00 O +ATOM 640 CB THR A 41 3.834 -4.252 -16.618 1.00 0.00 C +ATOM 641 CG2 THR A 41 4.526 -3.211 -15.684 1.00 0.00 C +ATOM 642 OG1 THR A 41 4.689 -4.833 -17.611 1.00 0.00 O +ATOM 643 H THR A 41 3.278 -6.294 -17.577 1.00 0.00 H +ATOM 644 HA THR A 41 4.052 -5.868 -15.052 1.00 0.00 H +ATOM 645 HB THR A 41 3.048 -3.627 -17.042 1.00 0.00 H +ATOM 646 HG1 THR A 41 5.502 -5.121 -17.189 1.00 0.00 H +ATOM 647 HG21 THR A 41 5.164 -2.507 -16.218 1.00 0.00 H +ATOM 648 HG22 THR A 41 3.756 -2.578 -15.242 1.00 0.00 H +ATOM 649 HG23 THR A 41 5.064 -3.609 -14.824 1.00 0.00 H +ATOM 650 N ASN A 42 0.932 -4.801 -15.491 1.00 0.00 N +ATOM 651 CA ASN A 42 -0.374 -4.360 -14.894 1.00 0.00 C +ATOM 652 C ASN A 42 -1.004 -5.500 -14.037 1.00 0.00 C +ATOM 653 O ASN A 42 -1.996 -5.127 -13.387 1.00 0.00 O +ATOM 654 CB ASN A 42 -1.339 -3.786 -15.997 1.00 0.00 C +ATOM 655 CG ASN A 42 -1.004 -2.401 -16.483 1.00 0.00 C +ATOM 656 ND2 ASN A 42 -1.373 -2.058 -17.741 1.00 0.00 N +ATOM 657 OD1 ASN A 42 -0.505 -1.535 -15.744 1.00 0.00 O +ATOM 658 H ASN A 42 0.820 -5.017 -16.471 1.00 0.00 H +ATOM 659 HA ASN A 42 -0.022 -3.525 -14.289 1.00 0.00 H +ATOM 660 HB2 ASN A 42 -1.385 -4.400 -16.897 1.00 0.00 H +ATOM 661 HB3 ASN A 42 -2.300 -3.603 -15.515 1.00 0.00 H +ATOM 662 HD21 ASN A 42 -1.927 -2.600 -18.388 1.00 0.00 H +ATOM 663 HD22 ASN A 42 -1.073 -1.184 -18.149 1.00 0.00 H +ATOM 664 N TYR A 43 -0.473 -6.769 -14.033 1.00 0.00 N +ATOM 665 CA TYR A 43 -0.986 -7.814 -13.112 1.00 0.00 C +ATOM 666 C TYR A 43 -0.729 -7.439 -11.679 1.00 0.00 C +ATOM 667 O TYR A 43 -1.479 -7.751 -10.726 1.00 0.00 O +ATOM 668 CB TYR A 43 -0.281 -9.170 -13.422 1.00 0.00 C +ATOM 669 CG TYR A 43 -0.766 -9.993 -14.591 1.00 0.00 C +ATOM 670 CD1 TYR A 43 -1.303 -9.419 -15.771 1.00 0.00 C +ATOM 671 CD2 TYR A 43 -0.510 -11.360 -14.626 1.00 0.00 C +ATOM 672 CE1 TYR A 43 -1.510 -10.191 -16.903 1.00 0.00 C +ATOM 673 CE2 TYR A 43 -0.746 -12.136 -15.729 1.00 0.00 C +ATOM 674 CZ TYR A 43 -1.236 -11.567 -16.880 1.00 0.00 C +ATOM 675 OH TYR A 43 -1.467 -12.236 -18.023 1.00 0.00 O +ATOM 676 H TYR A 43 0.313 -6.978 -14.632 1.00 0.00 H +ATOM 677 HA TYR A 43 -2.060 -7.816 -13.298 1.00 0.00 H +ATOM 678 HB2 TYR A 43 0.806 -9.189 -13.494 1.00 0.00 H +ATOM 679 HB3 TYR A 43 -0.493 -9.824 -12.576 1.00 0.00 H +ATOM 680 HD1 TYR A 43 -1.675 -8.410 -15.675 1.00 0.00 H +ATOM 681 HD2 TYR A 43 -0.074 -11.802 -13.742 1.00 0.00 H +ATOM 682 HE1 TYR A 43 -1.846 -9.750 -17.830 1.00 0.00 H +ATOM 683 HE2 TYR A 43 -0.486 -13.182 -15.665 1.00 0.00 H +ATOM 684 HH TYR A 43 -1.223 -13.165 -18.005 1.00 0.00 H +ATOM 685 N PHE A 44 0.339 -6.721 -11.441 1.00 0.00 N +ATOM 686 CA PHE A 44 0.722 -6.083 -10.174 1.00 0.00 C +ATOM 687 C PHE A 44 -0.110 -4.802 -9.773 1.00 0.00 C +ATOM 688 O PHE A 44 -0.405 -4.566 -8.585 1.00 0.00 O +ATOM 689 CB PHE A 44 2.205 -5.827 -10.174 1.00 0.00 C +ATOM 690 CG PHE A 44 2.997 -7.187 -10.273 1.00 0.00 C +ATOM 691 CD1 PHE A 44 3.275 -8.055 -9.158 1.00 0.00 C +ATOM 692 CD2 PHE A 44 3.349 -7.719 -11.525 1.00 0.00 C +ATOM 693 CE1 PHE A 44 3.873 -9.268 -9.313 1.00 0.00 C +ATOM 694 CE2 PHE A 44 4.111 -8.881 -11.676 1.00 0.00 C +ATOM 695 CZ PHE A 44 4.356 -9.657 -10.515 1.00 0.00 C +ATOM 696 H PHE A 44 1.083 -6.682 -12.123 1.00 0.00 H +ATOM 697 HA PHE A 44 0.557 -6.776 -9.349 1.00 0.00 H +ATOM 698 HB2 PHE A 44 2.546 -5.177 -10.980 1.00 0.00 H +ATOM 699 HB3 PHE A 44 2.650 -5.384 -9.282 1.00 0.00 H +ATOM 700 HD1 PHE A 44 2.977 -7.746 -8.167 1.00 0.00 H +ATOM 701 HD2 PHE A 44 3.021 -7.201 -12.415 1.00 0.00 H +ATOM 702 HE1 PHE A 44 4.000 -9.961 -8.494 1.00 0.00 H +ATOM 703 HE2 PHE A 44 4.346 -9.185 -12.685 1.00 0.00 H +ATOM 704 HZ PHE A 44 4.900 -10.576 -10.674 1.00 0.00 H +ATOM 705 N VAL A 45 -0.569 -3.987 -10.772 1.00 0.00 N +ATOM 706 CA VAL A 45 -1.546 -2.889 -10.492 1.00 0.00 C +ATOM 707 C VAL A 45 -2.882 -3.312 -10.144 1.00 0.00 C +ATOM 708 O VAL A 45 -3.448 -2.674 -9.258 1.00 0.00 O +ATOM 709 CB VAL A 45 -1.637 -1.936 -11.793 1.00 0.00 C +ATOM 710 CG1 VAL A 45 -2.817 -0.953 -11.876 1.00 0.00 C +ATOM 711 CG2 VAL A 45 -0.352 -1.042 -11.745 1.00 0.00 C +ATOM 712 H VAL A 45 -0.306 -4.086 -11.742 1.00 0.00 H +ATOM 713 HA VAL A 45 -1.066 -2.297 -9.712 1.00 0.00 H +ATOM 714 HB VAL A 45 -1.790 -2.453 -12.740 1.00 0.00 H +ATOM 715 HG11 VAL A 45 -3.710 -1.521 -12.136 1.00 0.00 H +ATOM 716 HG12 VAL A 45 -3.007 -0.427 -10.940 1.00 0.00 H +ATOM 717 HG13 VAL A 45 -2.587 -0.162 -12.589 1.00 0.00 H +ATOM 718 HG21 VAL A 45 -0.365 -0.544 -10.775 1.00 0.00 H +ATOM 719 HG22 VAL A 45 0.444 -1.747 -11.987 1.00 0.00 H +ATOM 720 HG23 VAL A 45 -0.245 -0.190 -12.416 1.00 0.00 H +ATOM 721 N VAL A 46 -3.371 -4.343 -10.806 1.00 0.00 N +ATOM 722 CA VAL A 46 -4.663 -5.037 -10.342 1.00 0.00 C +ATOM 723 C VAL A 46 -4.462 -5.639 -8.926 1.00 0.00 C +ATOM 724 O VAL A 46 -5.279 -5.392 -8.023 1.00 0.00 O +ATOM 725 CB VAL A 46 -5.178 -6.154 -11.276 1.00 0.00 C +ATOM 726 CG1 VAL A 46 -6.562 -6.755 -10.896 1.00 0.00 C +ATOM 727 CG2 VAL A 46 -5.494 -5.495 -12.677 1.00 0.00 C +ATOM 728 H VAL A 46 -2.888 -4.722 -11.609 1.00 0.00 H +ATOM 729 HA VAL A 46 -5.441 -4.303 -10.132 1.00 0.00 H +ATOM 730 HB VAL A 46 -4.404 -6.920 -11.333 1.00 0.00 H +ATOM 731 HG11 VAL A 46 -6.555 -7.442 -10.050 1.00 0.00 H +ATOM 732 HG12 VAL A 46 -7.316 -5.991 -10.705 1.00 0.00 H +ATOM 733 HG13 VAL A 46 -6.948 -7.296 -11.760 1.00 0.00 H +ATOM 734 HG21 VAL A 46 -6.502 -5.085 -12.620 1.00 0.00 H +ATOM 735 HG22 VAL A 46 -4.714 -4.805 -12.999 1.00 0.00 H +ATOM 736 HG23 VAL A 46 -5.552 -6.236 -13.474 1.00 0.00 H +ATOM 737 N SER A 47 -3.383 -6.413 -8.720 1.00 0.00 N +ATOM 738 CA SER A 47 -2.989 -7.055 -7.402 1.00 0.00 C +ATOM 739 C SER A 47 -2.936 -5.973 -6.312 1.00 0.00 C +ATOM 740 O SER A 47 -3.465 -6.236 -5.234 1.00 0.00 O +ATOM 741 CB SER A 47 -1.645 -7.857 -7.524 1.00 0.00 C +ATOM 742 OG SER A 47 -1.342 -8.538 -6.327 1.00 0.00 O +ATOM 743 H SER A 47 -2.684 -6.514 -9.442 1.00 0.00 H +ATOM 744 HA SER A 47 -3.640 -7.864 -7.070 1.00 0.00 H +ATOM 745 HB2 SER A 47 -1.760 -8.603 -8.310 1.00 0.00 H +ATOM 746 HB3 SER A 47 -0.802 -7.278 -7.903 1.00 0.00 H +ATOM 747 HG SER A 47 -0.395 -8.698 -6.324 1.00 0.00 H +ATOM 748 N LEU A 48 -2.355 -4.778 -6.541 1.00 0.00 N +ATOM 749 CA LEU A 48 -2.314 -3.625 -5.634 1.00 0.00 C +ATOM 750 C LEU A 48 -3.662 -2.841 -5.397 1.00 0.00 C +ATOM 751 O LEU A 48 -3.835 -2.268 -4.346 1.00 0.00 O +ATOM 752 CB LEU A 48 -1.181 -2.734 -6.176 1.00 0.00 C +ATOM 753 CG LEU A 48 -1.017 -1.337 -5.438 1.00 0.00 C +ATOM 754 CD1 LEU A 48 0.445 -1.031 -5.364 1.00 0.00 C +ATOM 755 CD2 LEU A 48 -1.740 -0.076 -6.093 1.00 0.00 C +ATOM 756 H LEU A 48 -1.732 -4.642 -7.325 1.00 0.00 H +ATOM 757 HA LEU A 48 -2.138 -4.015 -4.631 1.00 0.00 H +ATOM 758 HB2 LEU A 48 -0.269 -3.328 -6.117 1.00 0.00 H +ATOM 759 HB3 LEU A 48 -1.306 -2.569 -7.246 1.00 0.00 H +ATOM 760 HG LEU A 48 -1.360 -1.502 -4.416 1.00 0.00 H +ATOM 761 HD11 LEU A 48 0.543 0.018 -5.083 1.00 0.00 H +ATOM 762 HD12 LEU A 48 1.038 -1.563 -4.619 1.00 0.00 H +ATOM 763 HD13 LEU A 48 0.870 -1.019 -6.367 1.00 0.00 H +ATOM 764 HD21 LEU A 48 -2.621 0.192 -5.510 1.00 0.00 H +ATOM 765 HD22 LEU A 48 -1.062 0.772 -6.195 1.00 0.00 H +ATOM 766 HD23 LEU A 48 -2.017 -0.209 -7.138 1.00 0.00 H +ATOM 767 N ALA A 49 -4.518 -2.832 -6.414 1.00 0.00 N +ATOM 768 CA ALA A 49 -5.892 -2.211 -6.296 1.00 0.00 C +ATOM 769 C ALA A 49 -6.747 -3.090 -5.290 1.00 0.00 C +ATOM 770 O ALA A 49 -7.504 -2.506 -4.516 1.00 0.00 O +ATOM 771 CB ALA A 49 -6.578 -2.122 -7.691 1.00 0.00 C +ATOM 772 H ALA A 49 -4.329 -3.257 -7.311 1.00 0.00 H +ATOM 773 HA ALA A 49 -5.830 -1.257 -5.773 1.00 0.00 H +ATOM 774 HB1 ALA A 49 -7.069 -3.053 -7.978 1.00 0.00 H +ATOM 775 HB2 ALA A 49 -7.434 -1.456 -7.584 1.00 0.00 H +ATOM 776 HB3 ALA A 49 -5.939 -1.648 -8.436 1.00 0.00 H +ATOM 777 N ALA A 50 -6.663 -4.456 -5.428 1.00 0.00 N +ATOM 778 CA ALA A 50 -7.353 -5.463 -4.586 1.00 0.00 C +ATOM 779 C ALA A 50 -7.073 -5.268 -3.097 1.00 0.00 C +ATOM 780 O ALA A 50 -8.025 -5.210 -2.342 1.00 0.00 O +ATOM 781 CB ALA A 50 -6.930 -6.958 -4.983 1.00 0.00 C +ATOM 782 H ALA A 50 -5.994 -4.759 -6.121 1.00 0.00 H +ATOM 783 HA ALA A 50 -8.395 -5.318 -4.872 1.00 0.00 H +ATOM 784 HB1 ALA A 50 -7.720 -7.332 -5.635 1.00 0.00 H +ATOM 785 HB2 ALA A 50 -5.967 -7.116 -5.467 1.00 0.00 H +ATOM 786 HB3 ALA A 50 -6.963 -7.627 -4.123 1.00 0.00 H +ATOM 787 N ALA A 51 -5.787 -5.051 -2.720 1.00 0.00 N +ATOM 788 CA ALA A 51 -5.369 -4.729 -1.401 1.00 0.00 C +ATOM 789 C ALA A 51 -5.997 -3.415 -0.960 1.00 0.00 C +ATOM 790 O ALA A 51 -6.325 -3.348 0.228 1.00 0.00 O +ATOM 791 CB ALA A 51 -3.813 -4.655 -1.225 1.00 0.00 C +ATOM 792 H ALA A 51 -5.070 -5.038 -3.431 1.00 0.00 H +ATOM 793 HA ALA A 51 -5.778 -5.547 -0.808 1.00 0.00 H +ATOM 794 HB1 ALA A 51 -3.447 -4.256 -0.279 1.00 0.00 H +ATOM 795 HB2 ALA A 51 -3.336 -5.629 -1.328 1.00 0.00 H +ATOM 796 HB3 ALA A 51 -3.445 -3.908 -1.929 1.00 0.00 H +ATOM 797 N ASP A 52 -6.149 -2.410 -1.876 1.00 0.00 N +ATOM 798 CA ASP A 52 -6.867 -1.193 -1.631 1.00 0.00 C +ATOM 799 C ASP A 52 -8.455 -1.270 -1.329 1.00 0.00 C +ATOM 800 O ASP A 52 -8.951 -0.644 -0.423 1.00 0.00 O +ATOM 801 CB ASP A 52 -6.494 -0.077 -2.696 1.00 0.00 C +ATOM 802 CG ASP A 52 -5.076 0.446 -2.707 1.00 0.00 C +ATOM 803 OD1 ASP A 52 -4.457 0.484 -1.623 1.00 0.00 O +ATOM 804 OD2 ASP A 52 -4.506 0.718 -3.781 1.00 0.00 O1- +ATOM 805 H ASP A 52 -5.624 -2.472 -2.737 1.00 0.00 H +ATOM 806 HA ASP A 52 -6.370 -0.847 -0.725 1.00 0.00 H +ATOM 807 HB2 ASP A 52 -6.694 -0.352 -3.732 1.00 0.00 H +ATOM 808 HB3 ASP A 52 -7.196 0.738 -2.518 1.00 0.00 H +ATOM 809 N ILE A 53 -9.156 -2.236 -1.977 1.00 0.00 N +ATOM 810 CA ILE A 53 -10.544 -2.630 -1.565 1.00 0.00 C +ATOM 811 C ILE A 53 -10.658 -3.198 -0.172 1.00 0.00 C +ATOM 812 O ILE A 53 -11.573 -2.852 0.629 1.00 0.00 O +ATOM 813 CB ILE A 53 -11.125 -3.655 -2.590 1.00 0.00 C +ATOM 814 CG1 ILE A 53 -11.365 -2.960 -3.992 1.00 0.00 C +ATOM 815 CG2 ILE A 53 -12.382 -4.458 -2.218 1.00 0.00 C +ATOM 816 CD1 ILE A 53 -11.155 -3.862 -5.284 1.00 0.00 C +ATOM 817 H ILE A 53 -8.730 -2.855 -2.653 1.00 0.00 H +ATOM 818 HA ILE A 53 -11.132 -1.714 -1.513 1.00 0.00 H +ATOM 819 HB ILE A 53 -10.330 -4.378 -2.771 1.00 0.00 H +ATOM 820 HG12 ILE A 53 -12.308 -2.414 -3.964 1.00 0.00 H +ATOM 821 HG13 ILE A 53 -10.565 -2.220 -4.026 1.00 0.00 H +ATOM 822 HG21 ILE A 53 -13.242 -3.812 -2.035 1.00 0.00 H +ATOM 823 HG22 ILE A 53 -12.501 -5.196 -3.011 1.00 0.00 H +ATOM 824 HG23 ILE A 53 -12.159 -5.080 -1.352 1.00 0.00 H +ATOM 825 HD11 ILE A 53 -12.005 -3.847 -5.967 1.00 0.00 H +ATOM 826 HD12 ILE A 53 -10.297 -3.466 -5.827 1.00 0.00 H +ATOM 827 HD13 ILE A 53 -10.973 -4.855 -4.875 1.00 0.00 H +ATOM 828 N LEU A 54 -9.722 -4.079 0.198 1.00 0.00 N +ATOM 829 CA LEU A 54 -9.639 -4.775 1.521 1.00 0.00 C +ATOM 830 C LEU A 54 -9.381 -3.820 2.742 1.00 0.00 C +ATOM 831 O LEU A 54 -9.978 -4.084 3.770 1.00 0.00 O +ATOM 832 CB LEU A 54 -8.457 -5.852 1.528 1.00 0.00 C +ATOM 833 CG LEU A 54 -8.754 -6.971 0.491 1.00 0.00 C +ATOM 834 CD1 LEU A 54 -7.500 -7.709 -0.019 1.00 0.00 C +ATOM 835 CD2 LEU A 54 -9.852 -7.871 1.126 1.00 0.00 C +ATOM 836 H LEU A 54 -9.028 -4.354 -0.483 1.00 0.00 H +ATOM 837 HA LEU A 54 -10.576 -5.323 1.629 1.00 0.00 H +ATOM 838 HB2 LEU A 54 -7.549 -5.376 1.155 1.00 0.00 H +ATOM 839 HB3 LEU A 54 -8.432 -6.256 2.540 1.00 0.00 H +ATOM 840 HG LEU A 54 -9.198 -6.592 -0.430 1.00 0.00 H +ATOM 841 HD11 LEU A 54 -7.576 -8.761 0.258 1.00 0.00 H +ATOM 842 HD12 LEU A 54 -7.426 -7.760 -1.105 1.00 0.00 H +ATOM 843 HD13 LEU A 54 -6.519 -7.398 0.340 1.00 0.00 H +ATOM 844 HD21 LEU A 54 -10.701 -7.936 0.445 1.00 0.00 H +ATOM 845 HD22 LEU A 54 -9.565 -8.922 1.111 1.00 0.00 H +ATOM 846 HD23 LEU A 54 -10.343 -7.585 2.057 1.00 0.00 H +ATOM 847 N VAL A 55 -8.480 -2.792 2.445 1.00 0.00 N +ATOM 848 CA VAL A 55 -8.313 -1.568 3.237 1.00 0.00 C +ATOM 849 C VAL A 55 -9.705 -0.933 3.436 1.00 0.00 C +ATOM 850 O VAL A 55 -9.980 -0.575 4.566 1.00 0.00 O +ATOM 851 CB VAL A 55 -7.314 -0.494 2.665 1.00 0.00 C +ATOM 852 CG1 VAL A 55 -7.342 0.896 3.357 1.00 0.00 C +ATOM 853 CG2 VAL A 55 -5.868 -0.870 2.627 1.00 0.00 C +ATOM 854 H VAL A 55 -7.997 -2.771 1.558 1.00 0.00 H +ATOM 855 HA VAL A 55 -7.923 -1.797 4.229 1.00 0.00 H +ATOM 856 HB VAL A 55 -7.636 -0.274 1.648 1.00 0.00 H +ATOM 857 HG11 VAL A 55 -6.812 1.645 2.768 1.00 0.00 H +ATOM 858 HG12 VAL A 55 -8.373 1.214 3.509 1.00 0.00 H +ATOM 859 HG13 VAL A 55 -6.887 0.847 4.346 1.00 0.00 H +ATOM 860 HG21 VAL A 55 -5.721 -1.911 2.338 1.00 0.00 H +ATOM 861 HG22 VAL A 55 -5.356 -0.140 2.001 1.00 0.00 H +ATOM 862 HG23 VAL A 55 -5.375 -0.897 3.600 1.00 0.00 H +ATOM 863 N GLY A 56 -10.591 -0.810 2.491 1.00 0.00 N +ATOM 864 CA GLY A 56 -11.908 -0.146 2.579 1.00 0.00 C +ATOM 865 C GLY A 56 -12.971 -1.087 3.319 1.00 0.00 C +ATOM 866 O GLY A 56 -13.718 -0.624 4.224 1.00 0.00 O +ATOM 867 H GLY A 56 -10.217 -1.020 1.576 1.00 0.00 H +ATOM 868 HA2 GLY A 56 -11.795 0.778 3.147 1.00 0.00 H +ATOM 869 HA3 GLY A 56 -12.320 0.215 1.637 1.00 0.00 H +ATOM 870 N VAL A 57 -13.057 -2.411 3.000 1.00 0.00 N +ATOM 871 CA VAL A 57 -14.030 -3.320 3.645 1.00 0.00 C +ATOM 872 C VAL A 57 -13.691 -3.763 5.139 1.00 0.00 C +ATOM 873 O VAL A 57 -14.610 -3.897 5.976 1.00 0.00 O +ATOM 874 CB VAL A 57 -14.199 -4.644 2.843 1.00 0.00 C +ATOM 875 CG1 VAL A 57 -15.241 -5.612 3.419 1.00 0.00 C +ATOM 876 CG2 VAL A 57 -14.498 -4.435 1.285 1.00 0.00 C +ATOM 877 H VAL A 57 -12.734 -2.736 2.100 1.00 0.00 H +ATOM 878 HA VAL A 57 -14.995 -2.816 3.601 1.00 0.00 H +ATOM 879 HB VAL A 57 -13.236 -5.155 2.872 1.00 0.00 H +ATOM 880 HG11 VAL A 57 -15.431 -6.464 2.767 1.00 0.00 H +ATOM 881 HG12 VAL A 57 -14.926 -5.913 4.418 1.00 0.00 H +ATOM 882 HG13 VAL A 57 -16.235 -5.175 3.518 1.00 0.00 H +ATOM 883 HG21 VAL A 57 -15.585 -4.365 1.241 1.00 0.00 H +ATOM 884 HG22 VAL A 57 -14.174 -3.479 0.873 1.00 0.00 H +ATOM 885 HG23 VAL A 57 -14.266 -5.312 0.680 1.00 0.00 H +ATOM 886 N LEU A 58 -12.369 -3.985 5.397 1.00 0.00 N +ATOM 887 CA LEU A 58 -11.904 -4.447 6.782 1.00 0.00 C +ATOM 888 C LEU A 58 -10.964 -3.494 7.564 1.00 0.00 C +ATOM 889 O LEU A 58 -11.288 -3.172 8.690 1.00 0.00 O +ATOM 890 CB LEU A 58 -11.246 -5.801 6.617 1.00 0.00 C +ATOM 891 CG LEU A 58 -12.048 -6.911 5.951 1.00 0.00 C +ATOM 892 CD1 LEU A 58 -11.155 -8.075 5.495 1.00 0.00 C +ATOM 893 CD2 LEU A 58 -13.208 -7.407 6.886 1.00 0.00 C +ATOM 894 H LEU A 58 -11.701 -3.749 4.677 1.00 0.00 H +ATOM 895 HA LEU A 58 -12.783 -4.535 7.420 1.00 0.00 H +ATOM 896 HB2 LEU A 58 -10.244 -5.706 6.197 1.00 0.00 H +ATOM 897 HB3 LEU A 58 -10.979 -6.134 7.620 1.00 0.00 H +ATOM 898 HG LEU A 58 -12.505 -6.372 5.121 1.00 0.00 H +ATOM 899 HD11 LEU A 58 -10.966 -7.959 4.428 1.00 0.00 H +ATOM 900 HD12 LEU A 58 -10.207 -7.955 6.019 1.00 0.00 H +ATOM 901 HD13 LEU A 58 -11.452 -9.107 5.682 1.00 0.00 H +ATOM 902 HD21 LEU A 58 -13.894 -8.163 6.503 1.00 0.00 H +ATOM 903 HD22 LEU A 58 -12.892 -7.669 7.895 1.00 0.00 H +ATOM 904 HD23 LEU A 58 -13.848 -6.551 7.101 1.00 0.00 H +ATOM 905 N ALA A 59 -9.973 -2.934 6.964 1.00 0.00 N +ATOM 906 CA ALA A 59 -8.866 -2.181 7.623 1.00 0.00 C +ATOM 907 C ALA A 59 -9.377 -0.875 8.237 1.00 0.00 C +ATOM 908 O ALA A 59 -8.811 -0.420 9.222 1.00 0.00 O +ATOM 909 CB ALA A 59 -7.668 -1.976 6.684 1.00 0.00 C +ATOM 910 H ALA A 59 -9.796 -3.172 5.999 1.00 0.00 H +ATOM 911 HA ALA A 59 -8.434 -2.780 8.425 1.00 0.00 H +ATOM 912 HB1 ALA A 59 -7.664 -2.890 6.091 1.00 0.00 H +ATOM 913 HB2 ALA A 59 -7.634 -1.114 6.018 1.00 0.00 H +ATOM 914 HB3 ALA A 59 -6.718 -1.929 7.217 1.00 0.00 H +ATOM 915 N ILE A 60 -10.271 -0.211 7.544 1.00 0.00 N +ATOM 916 CA ILE A 60 -10.880 1.085 8.001 1.00 0.00 C +ATOM 917 C ILE A 60 -11.901 0.832 9.144 1.00 0.00 C +ATOM 918 O ILE A 60 -11.771 1.548 10.139 1.00 0.00 O +ATOM 919 CB ILE A 60 -11.350 2.040 6.816 1.00 0.00 C +ATOM 920 CG1 ILE A 60 -10.113 2.648 6.086 1.00 0.00 C +ATOM 921 CG2 ILE A 60 -12.236 3.122 7.378 1.00 0.00 C +ATOM 922 CD1 ILE A 60 -10.455 3.509 4.939 1.00 0.00 C +ATOM 923 H ILE A 60 -10.642 -0.619 6.697 1.00 0.00 H +ATOM 924 HA ILE A 60 -10.124 1.731 8.448 1.00 0.00 H +ATOM 925 HB ILE A 60 -11.894 1.484 6.052 1.00 0.00 H +ATOM 926 HG12 ILE A 60 -9.598 3.345 6.747 1.00 0.00 H +ATOM 927 HG13 ILE A 60 -9.423 1.830 5.877 1.00 0.00 H +ATOM 928 HG21 ILE A 60 -12.581 3.870 6.664 1.00 0.00 H +ATOM 929 HG22 ILE A 60 -13.174 2.674 7.705 1.00 0.00 H +ATOM 930 HG23 ILE A 60 -11.709 3.636 8.181 1.00 0.00 H +ATOM 931 HD11 ILE A 60 -10.361 4.540 5.279 1.00 0.00 H +ATOM 932 HD12 ILE A 60 -9.897 3.281 4.031 1.00 0.00 H +ATOM 933 HD13 ILE A 60 -11.498 3.283 4.717 1.00 0.00 H +ATOM 934 N PRO A 61 -12.815 -0.126 9.024 1.00 0.00 N +ATOM 935 CA PRO A 61 -13.513 -0.517 10.255 1.00 0.00 C +ATOM 936 C PRO A 61 -12.650 -0.967 11.507 1.00 0.00 C +ATOM 937 O PRO A 61 -12.893 -0.529 12.616 1.00 0.00 O +ATOM 938 CB PRO A 61 -14.494 -1.537 9.724 1.00 0.00 C +ATOM 939 CG PRO A 61 -14.759 -1.139 8.256 1.00 0.00 C +ATOM 940 CD PRO A 61 -13.492 -0.460 7.804 1.00 0.00 C +ATOM 941 HA PRO A 61 -14.154 0.321 10.525 1.00 0.00 H +ATOM 942 HB2 PRO A 61 -14.105 -2.554 9.673 1.00 0.00 H +ATOM 943 HB3 PRO A 61 -15.407 -1.498 10.318 1.00 0.00 H +ATOM 944 HG2 PRO A 61 -15.097 -1.998 7.677 1.00 0.00 H +ATOM 945 HG3 PRO A 61 -15.583 -0.426 8.256 1.00 0.00 H +ATOM 946 HD2 PRO A 61 -12.986 -1.175 7.156 1.00 0.00 H +ATOM 947 HD3 PRO A 61 -13.884 0.374 7.221 1.00 0.00 H +ATOM 948 N PHE A 62 -11.605 -1.748 11.294 1.00 0.00 N +ATOM 949 CA PHE A 62 -10.564 -2.112 12.301 1.00 0.00 C +ATOM 950 C PHE A 62 -10.052 -0.888 13.033 1.00 0.00 C +ATOM 951 O PHE A 62 -10.242 -0.840 14.229 1.00 0.00 O +ATOM 952 CB PHE A 62 -9.409 -2.963 11.727 1.00 0.00 C +ATOM 953 CG PHE A 62 -9.812 -4.359 11.161 1.00 0.00 C +ATOM 954 CD1 PHE A 62 -11.044 -5.009 11.388 1.00 0.00 C +ATOM 955 CD2 PHE A 62 -8.778 -5.113 10.517 1.00 0.00 C +ATOM 956 CE1 PHE A 62 -11.224 -6.309 10.907 1.00 0.00 C +ATOM 957 CE2 PHE A 62 -8.980 -6.393 10.052 1.00 0.00 C +ATOM 958 CZ PHE A 62 -10.220 -6.991 10.260 1.00 0.00 C +ATOM 959 H PHE A 62 -11.464 -2.174 10.389 1.00 0.00 H +ATOM 960 HA PHE A 62 -11.124 -2.741 12.993 1.00 0.00 H +ATOM 961 HB2 PHE A 62 -9.003 -2.435 10.864 1.00 0.00 H +ATOM 962 HB3 PHE A 62 -8.617 -3.011 12.475 1.00 0.00 H +ATOM 963 HD1 PHE A 62 -11.901 -4.582 11.888 1.00 0.00 H +ATOM 964 HD2 PHE A 62 -7.790 -4.690 10.409 1.00 0.00 H +ATOM 965 HE1 PHE A 62 -12.131 -6.880 11.042 1.00 0.00 H +ATOM 966 HE2 PHE A 62 -8.113 -6.908 9.664 1.00 0.00 H +ATOM 967 HZ PHE A 62 -10.369 -7.995 9.891 1.00 0.00 H +ATOM 968 N ALA A 63 -9.596 0.191 12.370 1.00 0.00 N +ATOM 969 CA ALA A 63 -9.051 1.467 12.937 1.00 0.00 C +ATOM 970 C ALA A 63 -10.078 2.296 13.687 1.00 0.00 C +ATOM 971 O ALA A 63 -9.729 2.908 14.668 1.00 0.00 O +ATOM 972 CB ALA A 63 -8.416 2.298 11.839 1.00 0.00 C +ATOM 973 H ALA A 63 -9.646 0.077 11.368 1.00 0.00 H +ATOM 974 HA ALA A 63 -8.210 1.144 13.552 1.00 0.00 H +ATOM 975 HB1 ALA A 63 -7.513 2.790 12.201 1.00 0.00 H +ATOM 976 HB2 ALA A 63 -8.052 1.684 11.015 1.00 0.00 H +ATOM 977 HB3 ALA A 63 -9.036 3.093 11.424 1.00 0.00 H +ATOM 978 N ILE A 64 -11.264 2.427 13.140 1.00 0.00 N +ATOM 979 CA ILE A 64 -12.504 2.869 13.796 1.00 0.00 C +ATOM 980 C ILE A 64 -12.820 2.112 15.086 1.00 0.00 C +ATOM 981 O ILE A 64 -12.986 2.797 16.098 1.00 0.00 O +ATOM 982 CB ILE A 64 -13.791 2.815 12.896 1.00 0.00 C +ATOM 983 CG1 ILE A 64 -13.658 3.888 11.768 1.00 0.00 C +ATOM 984 CG2 ILE A 64 -15.116 2.886 13.639 1.00 0.00 C +ATOM 985 CD1 ILE A 64 -14.580 3.599 10.609 1.00 0.00 C +ATOM 986 H ILE A 64 -11.372 2.023 12.220 1.00 0.00 H +ATOM 987 HA ILE A 64 -12.434 3.929 14.039 1.00 0.00 H +ATOM 988 HB ILE A 64 -13.784 1.858 12.373 1.00 0.00 H +ATOM 989 HG12 ILE A 64 -13.958 4.835 12.217 1.00 0.00 H +ATOM 990 HG13 ILE A 64 -12.620 3.917 11.438 1.00 0.00 H +ATOM 991 HG21 ILE A 64 -15.912 2.792 12.900 1.00 0.00 H +ATOM 992 HG22 ILE A 64 -15.378 2.036 14.269 1.00 0.00 H +ATOM 993 HG23 ILE A 64 -15.352 3.887 14.002 1.00 0.00 H +ATOM 994 HD11 ILE A 64 -15.172 2.684 10.615 1.00 0.00 H +ATOM 995 HD12 ILE A 64 -15.441 4.265 10.540 1.00 0.00 H +ATOM 996 HD13 ILE A 64 -13.963 3.681 9.714 1.00 0.00 H +ATOM 997 N THR A 65 -12.847 0.701 15.086 1.00 0.00 N +ATOM 998 CA THR A 65 -12.924 -0.087 16.279 1.00 0.00 C +ATOM 999 C THR A 65 -11.819 0.222 17.361 1.00 0.00 C +ATOM 1000 O THR A 65 -12.137 0.359 18.539 1.00 0.00 O +ATOM 1001 CB THR A 65 -13.059 -1.622 16.107 1.00 0.00 C +ATOM 1002 CG2 THR A 65 -13.774 -2.324 17.253 1.00 0.00 C +ATOM 1003 OG1 THR A 65 -13.724 -2.002 14.938 1.00 0.00 O +ATOM 1004 H THR A 65 -12.817 0.314 14.153 1.00 0.00 H +ATOM 1005 HA THR A 65 -13.773 0.303 16.842 1.00 0.00 H +ATOM 1006 HB THR A 65 -12.078 -2.097 16.089 1.00 0.00 H +ATOM 1007 HG1 THR A 65 -13.416 -1.414 14.244 1.00 0.00 H +ATOM 1008 HG21 THR A 65 -13.833 -3.406 17.136 1.00 0.00 H +ATOM 1009 HG22 THR A 65 -13.463 -2.046 18.260 1.00 0.00 H +ATOM 1010 HG23 THR A 65 -14.833 -2.078 17.180 1.00 0.00 H +ATOM 1011 N ILE A 66 -10.576 0.232 16.893 1.00 0.00 N +ATOM 1012 CA ILE A 66 -9.387 0.337 17.776 1.00 0.00 C +ATOM 1013 C ILE A 66 -9.207 1.773 18.357 1.00 0.00 C +ATOM 1014 O ILE A 66 -8.546 1.962 19.374 1.00 0.00 O +ATOM 1015 CB ILE A 66 -8.141 -0.248 17.104 1.00 0.00 C +ATOM 1016 CG1 ILE A 66 -7.536 -1.306 18.074 1.00 0.00 C +ATOM 1017 CG2 ILE A 66 -7.053 0.629 16.527 1.00 0.00 C +ATOM 1018 CD1 ILE A 66 -6.713 -2.365 17.271 1.00 0.00 C +ATOM 1019 H ILE A 66 -10.458 -0.061 15.934 1.00 0.00 H +ATOM 1020 HA ILE A 66 -9.652 -0.194 18.690 1.00 0.00 H +ATOM 1021 HB ILE A 66 -8.427 -0.803 16.211 1.00 0.00 H +ATOM 1022 HG12 ILE A 66 -6.837 -0.762 18.709 1.00 0.00 H +ATOM 1023 HG13 ILE A 66 -8.343 -1.802 18.613 1.00 0.00 H +ATOM 1024 HG21 ILE A 66 -6.154 0.142 16.150 1.00 0.00 H +ATOM 1025 HG22 ILE A 66 -7.549 1.362 15.892 1.00 0.00 H +ATOM 1026 HG23 ILE A 66 -6.649 1.311 17.275 1.00 0.00 H +ATOM 1027 HD11 ILE A 66 -7.081 -3.387 17.369 1.00 0.00 H +ATOM 1028 HD12 ILE A 66 -6.494 -1.982 16.274 1.00 0.00 H +ATOM 1029 HD13 ILE A 66 -5.720 -2.467 17.707 1.00 0.00 H +ATOM 1030 N SER A 67 -9.942 2.772 17.851 1.00 0.00 N +ATOM 1031 CA SER A 67 -9.921 4.093 18.474 1.00 0.00 C +ATOM 1032 C SER A 67 -10.800 4.161 19.711 1.00 0.00 C +ATOM 1033 O SER A 67 -10.819 5.213 20.390 1.00 0.00 O +ATOM 1034 CB SER A 67 -10.438 5.198 17.459 1.00 0.00 C +ATOM 1035 OG SER A 67 -11.824 5.044 17.281 1.00 0.00 O +ATOM 1036 H SER A 67 -10.408 2.591 16.974 1.00 0.00 H +ATOM 1037 HA SER A 67 -8.912 4.334 18.809 1.00 0.00 H +ATOM 1038 HB2 SER A 67 -10.219 6.161 17.920 1.00 0.00 H +ATOM 1039 HB3 SER A 67 -10.004 5.093 16.464 1.00 0.00 H +ATOM 1040 HG SER A 67 -11.970 4.201 16.844 1.00 0.00 H +ATOM 1041 N THR A 68 -11.560 3.067 20.026 1.00 0.00 N +ATOM 1042 CA THR A 68 -12.559 3.065 21.141 1.00 0.00 C +ATOM 1043 C THR A 68 -11.978 2.380 22.411 1.00 0.00 C +ATOM 1044 O THR A 68 -12.563 2.553 23.509 1.00 0.00 O +ATOM 1045 CB THR A 68 -13.995 2.374 20.790 1.00 0.00 C +ATOM 1046 CG2 THR A 68 -14.677 2.969 19.560 1.00 0.00 C +ATOM 1047 OG1 THR A 68 -13.981 0.952 20.522 1.00 0.00 O +ATOM 1048 H THR A 68 -11.458 2.258 19.431 1.00 0.00 H +ATOM 1049 HA THR A 68 -12.761 4.085 21.468 1.00 0.00 H +ATOM 1050 HB THR A 68 -14.641 2.529 21.653 1.00 0.00 H +ATOM 1051 HG1 THR A 68 -13.554 0.930 19.663 1.00 0.00 H +ATOM 1052 HG21 THR A 68 -14.579 4.054 19.524 1.00 0.00 H +ATOM 1053 HG22 THR A 68 -14.157 2.583 18.683 1.00 0.00 H +ATOM 1054 HG23 THR A 68 -15.720 2.712 19.370 1.00 0.00 H +ATOM 1055 N GLY A 69 -10.935 1.602 22.206 1.00 0.00 N +ATOM 1056 CA GLY A 69 -10.151 0.750 23.136 1.00 0.00 C +ATOM 1057 C GLY A 69 -11.040 -0.459 23.588 1.00 0.00 C +ATOM 1058 O GLY A 69 -11.216 -0.693 24.796 1.00 0.00 O +ATOM 1059 H GLY A 69 -10.662 1.575 21.234 1.00 0.00 H +ATOM 1060 HA2 GLY A 69 -9.280 0.277 22.682 1.00 0.00 H +ATOM 1061 HA3 GLY A 69 -9.888 1.206 24.090 1.00 0.00 H +ATOM 1062 N PHE A 70 -11.761 -1.142 22.627 1.00 0.00 N +ATOM 1063 CA PHE A 70 -12.824 -2.098 22.953 1.00 0.00 C +ATOM 1064 C PHE A 70 -12.339 -3.303 23.832 1.00 0.00 C +ATOM 1065 O PHE A 70 -11.148 -3.542 23.916 1.00 0.00 O +ATOM 1066 CB PHE A 70 -13.619 -2.565 21.649 1.00 0.00 C +ATOM 1067 CG PHE A 70 -12.917 -3.458 20.654 1.00 0.00 C +ATOM 1068 CD1 PHE A 70 -11.738 -2.936 20.060 1.00 0.00 C +ATOM 1069 CD2 PHE A 70 -13.293 -4.767 20.502 1.00 0.00 C +ATOM 1070 CE1 PHE A 70 -11.096 -3.814 19.206 1.00 0.00 C +ATOM 1071 CE2 PHE A 70 -12.686 -5.560 19.577 1.00 0.00 C +ATOM 1072 CZ PHE A 70 -11.533 -5.133 19.021 1.00 0.00 C +ATOM 1073 H PHE A 70 -11.676 -0.956 21.638 1.00 0.00 H +ATOM 1074 HA PHE A 70 -13.551 -1.537 23.540 1.00 0.00 H +ATOM 1075 HB2 PHE A 70 -14.587 -2.938 21.985 1.00 0.00 H +ATOM 1076 HB3 PHE A 70 -13.848 -1.630 21.138 1.00 0.00 H +ATOM 1077 HD1 PHE A 70 -11.410 -1.908 20.105 1.00 0.00 H +ATOM 1078 HD2 PHE A 70 -14.178 -5.238 20.904 1.00 0.00 H +ATOM 1079 HE1 PHE A 70 -10.233 -3.354 18.745 1.00 0.00 H +ATOM 1080 HE2 PHE A 70 -13.069 -6.558 19.422 1.00 0.00 H +ATOM 1081 HZ PHE A 70 -11.022 -5.785 18.328 1.00 0.00 H +ATOM 1082 N CYS A 71 -13.275 -3.977 24.564 1.00 0.00 N +ATOM 1083 CA CYS A 71 -13.063 -5.219 25.237 1.00 0.00 C +ATOM 1084 C CYS A 71 -12.988 -6.482 24.310 1.00 0.00 C +ATOM 1085 O CYS A 71 -13.971 -6.848 23.672 1.00 0.00 O +ATOM 1086 CB CYS A 71 -14.231 -5.348 26.301 1.00 0.00 C +ATOM 1087 SG CYS A 71 -14.551 -4.034 27.548 1.00 0.00 S +ATOM 1088 H CYS A 71 -14.221 -3.622 24.552 1.00 0.00 H +ATOM 1089 HA CYS A 71 -12.129 -5.156 25.795 1.00 0.00 H +ATOM 1090 HB2 CYS A 71 -15.209 -5.320 25.821 1.00 0.00 H +ATOM 1091 HB3 CYS A 71 -14.076 -6.260 26.878 1.00 0.00 H +ATOM 1092 N ALA A 72 -11.823 -7.178 24.329 1.00 0.00 N +ATOM 1093 CA ALA A 72 -11.500 -8.332 23.478 1.00 0.00 C +ATOM 1094 C ALA A 72 -10.369 -8.984 24.150 1.00 0.00 C +ATOM 1095 O ALA A 72 -9.733 -8.476 25.095 1.00 0.00 O +ATOM 1096 CB ALA A 72 -11.175 -7.861 22.041 1.00 0.00 C +ATOM 1097 H ALA A 72 -11.044 -6.819 24.863 1.00 0.00 H +ATOM 1098 HA ALA A 72 -12.303 -9.068 23.488 1.00 0.00 H +ATOM 1099 HB1 ALA A 72 -10.294 -8.300 21.574 1.00 0.00 H +ATOM 1100 HB2 ALA A 72 -11.928 -8.354 21.427 1.00 0.00 H +ATOM 1101 HB3 ALA A 72 -11.103 -6.778 21.939 1.00 0.00 H +ATOM 1102 N ALA A 73 -9.979 -10.153 23.658 1.00 0.00 N +ATOM 1103 CA ALA A 73 -8.822 -10.950 24.075 1.00 0.00 C +ATOM 1104 C ALA A 73 -7.599 -10.278 23.392 1.00 0.00 C +ATOM 1105 O ALA A 73 -7.786 -9.785 22.263 1.00 0.00 O +ATOM 1106 CB ALA A 73 -9.009 -12.378 23.680 1.00 0.00 C +ATOM 1107 H ALA A 73 -10.656 -10.508 22.997 1.00 0.00 H +ATOM 1108 HA ALA A 73 -8.732 -10.923 25.161 1.00 0.00 H +ATOM 1109 HB1 ALA A 73 -8.336 -13.078 24.175 1.00 0.00 H +ATOM 1110 HB2 ALA A 73 -10.039 -12.732 23.711 1.00 0.00 H +ATOM 1111 HB3 ALA A 73 -8.739 -12.452 22.627 1.00 0.00 H +ATOM 1112 N CYS A 74 -6.503 -10.294 24.094 1.00 0.00 N +ATOM 1113 CA CYS A 74 -5.215 -9.659 23.830 1.00 0.00 C +ATOM 1114 C CYS A 74 -4.699 -10.276 22.528 1.00 0.00 C +ATOM 1115 O CYS A 74 -4.400 -9.586 21.581 1.00 0.00 O +ATOM 1116 CB CYS A 74 -4.200 -9.750 25.029 1.00 0.00 C +ATOM 1117 SG CYS A 74 -2.646 -8.949 24.721 1.00 0.00 S +ATOM 1118 H CYS A 74 -6.590 -10.571 25.061 1.00 0.00 H +ATOM 1119 HA CYS A 74 -5.414 -8.592 23.731 1.00 0.00 H +ATOM 1120 HB2 CYS A 74 -4.715 -9.216 25.828 1.00 0.00 H +ATOM 1121 HB3 CYS A 74 -4.004 -10.785 25.307 1.00 0.00 H +ATOM 1122 N HIS A 75 -4.598 -11.640 22.473 1.00 0.00 N +ATOM 1123 CA HIS A 75 -4.294 -12.400 21.179 1.00 0.00 C +ATOM 1124 C HIS A 75 -5.259 -12.080 20.015 1.00 0.00 C +ATOM 1125 O HIS A 75 -4.849 -11.889 18.836 1.00 0.00 O +ATOM 1126 CB HIS A 75 -4.062 -13.940 21.362 1.00 0.00 C +ATOM 1127 CG HIS A 75 -2.808 -14.278 22.081 1.00 0.00 C +ATOM 1128 CD2 HIS A 75 -2.631 -14.804 23.335 1.00 0.00 C +ATOM 1129 ND1 HIS A 75 -1.484 -14.112 21.546 1.00 0.00 N +ATOM 1130 CE1 HIS A 75 -0.686 -14.716 22.414 1.00 0.00 C +ATOM 1131 NE2 HIS A 75 -1.273 -15.152 23.508 1.00 0.00 N +ATOM 1132 H HIS A 75 -4.896 -12.128 23.306 1.00 0.00 H +ATOM 1133 HA HIS A 75 -3.360 -11.923 20.882 1.00 0.00 H +ATOM 1134 HB2 HIS A 75 -4.845 -14.470 21.904 1.00 0.00 H +ATOM 1135 HB3 HIS A 75 -4.102 -14.501 20.428 1.00 0.00 H +ATOM 1136 HD2 HIS A 75 -3.377 -15.117 24.050 1.00 0.00 H +ATOM 1137 HE1 HIS A 75 0.366 -14.696 22.171 1.00 0.00 H +ATOM 1138 HE2 HIS A 75 -0.716 -15.503 24.274 1.00 0.00 H +ATOM 1139 N GLY A 76 -6.539 -11.844 20.390 1.00 0.00 N +ATOM 1140 CA GLY A 76 -7.602 -11.621 19.451 1.00 0.00 C +ATOM 1141 C GLY A 76 -7.602 -10.170 18.882 1.00 0.00 C +ATOM 1142 O GLY A 76 -8.099 -9.940 17.776 1.00 0.00 O +ATOM 1143 H GLY A 76 -6.708 -11.852 21.386 1.00 0.00 H +ATOM 1144 HA2 GLY A 76 -7.567 -12.369 18.658 1.00 0.00 H +ATOM 1145 HA3 GLY A 76 -8.609 -11.723 19.854 1.00 0.00 H +ATOM 1146 N CYS A 77 -6.899 -9.285 19.608 1.00 0.00 N +ATOM 1147 CA CYS A 77 -6.546 -7.927 19.177 1.00 0.00 C +ATOM 1148 C CYS A 77 -5.397 -7.887 18.131 1.00 0.00 C +ATOM 1149 O CYS A 77 -5.208 -6.889 17.442 1.00 0.00 O +ATOM 1150 CB CYS A 77 -6.116 -7.067 20.395 1.00 0.00 C +ATOM 1151 SG CYS A 77 -6.318 -5.314 20.350 1.00 0.00 S +ATOM 1152 H CYS A 77 -6.725 -9.483 20.583 1.00 0.00 H +ATOM 1153 HA CYS A 77 -7.358 -7.452 18.626 1.00 0.00 H +ATOM 1154 HB2 CYS A 77 -6.444 -7.386 21.385 1.00 0.00 H +ATOM 1155 HB3 CYS A 77 -5.041 -7.169 20.543 1.00 0.00 H +ATOM 1156 N LEU A 78 -4.701 -8.988 17.811 1.00 0.00 N +ATOM 1157 CA LEU A 78 -3.585 -8.923 16.941 1.00 0.00 C +ATOM 1158 C LEU A 78 -4.059 -8.893 15.501 1.00 0.00 C +ATOM 1159 O LEU A 78 -3.585 -8.045 14.728 1.00 0.00 O +ATOM 1160 CB LEU A 78 -2.715 -10.138 17.209 1.00 0.00 C +ATOM 1161 CG LEU A 78 -1.911 -10.255 18.455 1.00 0.00 C +ATOM 1162 CD1 LEU A 78 -1.360 -11.694 18.658 1.00 0.00 C +ATOM 1163 CD2 LEU A 78 -0.790 -9.278 18.449 1.00 0.00 C +ATOM 1164 H LEU A 78 -4.779 -9.914 18.206 1.00 0.00 H +ATOM 1165 HA LEU A 78 -3.010 -8.007 17.079 1.00 0.00 H +ATOM 1166 HB2 LEU A 78 -3.461 -10.931 17.266 1.00 0.00 H +ATOM 1167 HB3 LEU A 78 -2.035 -10.293 16.371 1.00 0.00 H +ATOM 1168 HG LEU A 78 -2.576 -10.171 19.314 1.00 0.00 H +ATOM 1169 HD11 LEU A 78 -1.794 -12.120 19.563 1.00 0.00 H +ATOM 1170 HD12 LEU A 78 -1.595 -12.262 17.758 1.00 0.00 H +ATOM 1171 HD13 LEU A 78 -0.276 -11.806 18.655 1.00 0.00 H +ATOM 1172 HD21 LEU A 78 -0.960 -8.232 18.707 1.00 0.00 H +ATOM 1173 HD22 LEU A 78 -0.104 -9.428 19.283 1.00 0.00 H +ATOM 1174 HD23 LEU A 78 -0.364 -9.194 17.450 1.00 0.00 H +ATOM 1175 N PHE A 79 -5.097 -9.548 15.188 1.00 0.00 N +ATOM 1176 CA PHE A 79 -5.778 -9.427 13.897 1.00 0.00 C +ATOM 1177 C PHE A 79 -6.350 -8.057 13.500 1.00 0.00 C +ATOM 1178 O PHE A 79 -6.218 -7.612 12.369 1.00 0.00 O +ATOM 1179 CB PHE A 79 -6.748 -10.650 13.653 1.00 0.00 C +ATOM 1180 CG PHE A 79 -7.597 -10.532 12.449 1.00 0.00 C +ATOM 1181 CD1 PHE A 79 -6.984 -10.616 11.227 1.00 0.00 C +ATOM 1182 CD2 PHE A 79 -8.982 -10.257 12.514 1.00 0.00 C +ATOM 1183 CE1 PHE A 79 -7.668 -10.568 9.979 1.00 0.00 C +ATOM 1184 CE2 PHE A 79 -9.668 -10.208 11.313 1.00 0.00 C +ATOM 1185 CZ PHE A 79 -9.036 -10.269 10.065 1.00 0.00 C +ATOM 1186 H PHE A 79 -5.474 -10.312 15.730 1.00 0.00 H +ATOM 1187 HA PHE A 79 -5.071 -9.694 13.111 1.00 0.00 H +ATOM 1188 HB2 PHE A 79 -6.232 -11.602 13.533 1.00 0.00 H +ATOM 1189 HB3 PHE A 79 -7.483 -10.806 14.443 1.00 0.00 H +ATOM 1190 HD1 PHE A 79 -5.911 -10.741 11.218 1.00 0.00 H +ATOM 1191 HD2 PHE A 79 -9.397 -10.079 13.495 1.00 0.00 H +ATOM 1192 HE1 PHE A 79 -7.102 -10.695 9.068 1.00 0.00 H +ATOM 1193 HE2 PHE A 79 -10.718 -9.967 11.238 1.00 0.00 H +ATOM 1194 HZ PHE A 79 -9.605 -10.097 9.164 1.00 0.00 H +ATOM 1195 N ILE A 80 -6.828 -7.275 14.472 1.00 0.00 N +ATOM 1196 CA ILE A 80 -7.411 -5.915 14.300 1.00 0.00 C +ATOM 1197 C ILE A 80 -6.328 -4.773 14.282 1.00 0.00 C +ATOM 1198 O ILE A 80 -6.573 -3.704 13.707 1.00 0.00 O +ATOM 1199 CB ILE A 80 -8.543 -5.633 15.410 1.00 0.00 C +ATOM 1200 CG1 ILE A 80 -9.605 -6.746 15.598 1.00 0.00 C +ATOM 1201 CG2 ILE A 80 -9.278 -4.285 15.263 1.00 0.00 C +ATOM 1202 CD1 ILE A 80 -10.297 -7.204 14.292 1.00 0.00 C +ATOM 1203 H ILE A 80 -6.998 -7.673 15.384 1.00 0.00 H +ATOM 1204 HA ILE A 80 -7.950 -6.015 13.358 1.00 0.00 H +ATOM 1205 HB ILE A 80 -8.023 -5.496 16.358 1.00 0.00 H +ATOM 1206 HG12 ILE A 80 -9.347 -7.562 16.273 1.00 0.00 H +ATOM 1207 HG13 ILE A 80 -10.382 -6.329 16.238 1.00 0.00 H +ATOM 1208 HG21 ILE A 80 -9.837 -4.179 14.333 1.00 0.00 H +ATOM 1209 HG22 ILE A 80 -9.864 -4.006 16.139 1.00 0.00 H +ATOM 1210 HG23 ILE A 80 -8.605 -3.429 15.294 1.00 0.00 H +ATOM 1211 HD11 ILE A 80 -10.927 -6.407 13.897 1.00 0.00 H +ATOM 1212 HD12 ILE A 80 -9.525 -7.480 13.573 1.00 0.00 H +ATOM 1213 HD13 ILE A 80 -11.007 -8.022 14.411 1.00 0.00 H +ATOM 1214 N ALA A 81 -5.127 -5.165 14.769 1.00 0.00 N +ATOM 1215 CA ALA A 81 -3.924 -4.415 14.605 1.00 0.00 C +ATOM 1216 C ALA A 81 -3.104 -4.809 13.369 1.00 0.00 C +ATOM 1217 O ALA A 81 -2.870 -3.904 12.566 1.00 0.00 O +ATOM 1218 CB ALA A 81 -3.011 -4.572 15.897 1.00 0.00 C +ATOM 1219 H ALA A 81 -5.229 -5.798 15.549 1.00 0.00 H +ATOM 1220 HA ALA A 81 -4.215 -3.365 14.577 1.00 0.00 H +ATOM 1221 HB1 ALA A 81 -2.808 -5.613 16.146 1.00 0.00 H +ATOM 1222 HB2 ALA A 81 -2.075 -4.093 15.611 1.00 0.00 H +ATOM 1223 HB3 ALA A 81 -3.544 -4.060 16.699 1.00 0.00 H +ATOM 1224 N CYS A 82 -2.705 -6.047 13.196 1.00 0.00 N +ATOM 1225 CA CYS A 82 -1.749 -6.580 12.251 1.00 0.00 C +ATOM 1226 C CYS A 82 -2.253 -6.530 10.748 1.00 0.00 C +ATOM 1227 O CYS A 82 -1.463 -6.318 9.865 1.00 0.00 O +ATOM 1228 CB CYS A 82 -1.276 -8.037 12.664 1.00 0.00 C +ATOM 1229 SG CYS A 82 -0.404 -7.884 14.262 1.00 0.00 S +ATOM 1230 H CYS A 82 -3.027 -6.710 13.887 1.00 0.00 H +ATOM 1231 HA CYS A 82 -0.880 -5.927 12.322 1.00 0.00 H +ATOM 1232 HB2 CYS A 82 -2.092 -8.752 12.763 1.00 0.00 H +ATOM 1233 HB3 CYS A 82 -0.564 -8.514 11.991 1.00 0.00 H +ATOM 1234 HG CYS A 82 -1.478 -7.318 14.820 1.00 0.00 H +ATOM 1235 N PHE A 83 -3.586 -6.821 10.487 1.00 0.00 N +ATOM 1236 CA PHE A 83 -4.103 -7.006 9.120 1.00 0.00 C +ATOM 1237 C PHE A 83 -3.732 -5.954 7.979 1.00 0.00 C +ATOM 1238 O PHE A 83 -3.426 -6.341 6.859 1.00 0.00 O +ATOM 1239 CB PHE A 83 -5.583 -7.356 9.026 1.00 0.00 C +ATOM 1240 CG PHE A 83 -6.120 -7.724 7.646 1.00 0.00 C +ATOM 1241 CD1 PHE A 83 -5.893 -8.999 7.148 1.00 0.00 C +ATOM 1242 CD2 PHE A 83 -6.933 -6.806 6.985 1.00 0.00 C +ATOM 1243 CE1 PHE A 83 -6.313 -9.291 5.848 1.00 0.00 C +ATOM 1244 CE2 PHE A 83 -7.430 -7.130 5.723 1.00 0.00 C +ATOM 1245 CZ PHE A 83 -7.179 -8.397 5.174 1.00 0.00 C +ATOM 1246 H PHE A 83 -4.274 -6.837 11.227 1.00 0.00 H +ATOM 1247 HA PHE A 83 -3.657 -7.943 8.787 1.00 0.00 H +ATOM 1248 HB2 PHE A 83 -5.776 -8.186 9.705 1.00 0.00 H +ATOM 1249 HB3 PHE A 83 -6.016 -6.490 9.527 1.00 0.00 H +ATOM 1250 HD1 PHE A 83 -5.229 -9.748 7.554 1.00 0.00 H +ATOM 1251 HD2 PHE A 83 -7.257 -5.832 7.321 1.00 0.00 H +ATOM 1252 HE1 PHE A 83 -6.022 -10.240 5.423 1.00 0.00 H +ATOM 1253 HE2 PHE A 83 -7.927 -6.340 5.181 1.00 0.00 H +ATOM 1254 HZ PHE A 83 -7.642 -8.740 4.262 1.00 0.00 H +ATOM 1255 N VAL A 84 -3.849 -4.616 8.276 1.00 0.00 N +ATOM 1256 CA VAL A 84 -3.431 -3.534 7.341 1.00 0.00 C +ATOM 1257 C VAL A 84 -1.964 -3.593 6.831 1.00 0.00 C +ATOM 1258 O VAL A 84 -1.699 -2.999 5.773 1.00 0.00 O +ATOM 1259 CB VAL A 84 -3.615 -2.163 7.974 1.00 0.00 C +ATOM 1260 CG1 VAL A 84 -2.643 -1.984 9.130 1.00 0.00 C +ATOM 1261 CG2 VAL A 84 -3.720 -1.044 6.980 1.00 0.00 C +ATOM 1262 H VAL A 84 -4.083 -4.368 9.227 1.00 0.00 H +ATOM 1263 HA VAL A 84 -4.021 -3.640 6.431 1.00 0.00 H +ATOM 1264 HB VAL A 84 -4.656 -2.117 8.294 1.00 0.00 H +ATOM 1265 HG11 VAL A 84 -2.804 -0.998 9.567 1.00 0.00 H +ATOM 1266 HG12 VAL A 84 -2.815 -2.604 10.010 1.00 0.00 H +ATOM 1267 HG13 VAL A 84 -1.589 -1.992 8.854 1.00 0.00 H +ATOM 1268 HG21 VAL A 84 -4.327 -1.335 6.123 1.00 0.00 H +ATOM 1269 HG22 VAL A 84 -4.119 -0.087 7.315 1.00 0.00 H +ATOM 1270 HG23 VAL A 84 -2.742 -0.889 6.523 1.00 0.00 H +ATOM 1271 N LEU A 85 -1.059 -4.229 7.553 1.00 0.00 N +ATOM 1272 CA LEU A 85 0.376 -4.383 7.260 1.00 0.00 C +ATOM 1273 C LEU A 85 0.525 -5.384 6.140 1.00 0.00 C +ATOM 1274 O LEU A 85 1.292 -5.106 5.152 1.00 0.00 O +ATOM 1275 CB LEU A 85 1.128 -4.877 8.488 1.00 0.00 C +ATOM 1276 CG LEU A 85 0.952 -4.103 9.887 1.00 0.00 C +ATOM 1277 CD1 LEU A 85 1.644 -4.862 11.049 1.00 0.00 C +ATOM 1278 CD2 LEU A 85 1.336 -2.617 9.778 1.00 0.00 C +ATOM 1279 H LEU A 85 -1.319 -4.573 8.466 1.00 0.00 H +ATOM 1280 HA LEU A 85 0.764 -3.407 6.969 1.00 0.00 H +ATOM 1281 HB2 LEU A 85 0.865 -5.932 8.577 1.00 0.00 H +ATOM 1282 HB3 LEU A 85 2.182 -4.806 8.222 1.00 0.00 H +ATOM 1283 HG LEU A 85 -0.092 -4.192 10.186 1.00 0.00 H +ATOM 1284 HD11 LEU A 85 2.624 -4.524 11.384 1.00 0.00 H +ATOM 1285 HD12 LEU A 85 1.040 -4.715 11.944 1.00 0.00 H +ATOM 1286 HD13 LEU A 85 1.620 -5.923 10.802 1.00 0.00 H +ATOM 1287 HD21 LEU A 85 2.416 -2.531 9.898 1.00 0.00 H +ATOM 1288 HD22 LEU A 85 0.996 -2.237 8.815 1.00 0.00 H +ATOM 1289 HD23 LEU A 85 0.910 -2.083 10.627 1.00 0.00 H +ATOM 1290 N VAL A 86 -0.289 -6.456 6.152 1.00 0.00 N +ATOM 1291 CA VAL A 86 -0.432 -7.382 5.016 1.00 0.00 C +ATOM 1292 C VAL A 86 -0.828 -6.555 3.754 1.00 0.00 C +ATOM 1293 O VAL A 86 -0.177 -6.740 2.723 1.00 0.00 O +ATOM 1294 CB VAL A 86 -1.426 -8.555 5.323 1.00 0.00 C +ATOM 1295 CG1 VAL A 86 -1.599 -9.528 4.123 1.00 0.00 C +ATOM 1296 CG2 VAL A 86 -1.076 -9.261 6.605 1.00 0.00 C +ATOM 1297 H VAL A 86 -0.938 -6.659 6.899 1.00 0.00 H +ATOM 1298 HA VAL A 86 0.512 -7.889 4.822 1.00 0.00 H +ATOM 1299 HB VAL A 86 -2.434 -8.193 5.523 1.00 0.00 H +ATOM 1300 HG11 VAL A 86 -2.244 -10.320 4.506 1.00 0.00 H +ATOM 1301 HG12 VAL A 86 -2.041 -9.135 3.207 1.00 0.00 H +ATOM 1302 HG13 VAL A 86 -0.642 -9.982 3.869 1.00 0.00 H +ATOM 1303 HG21 VAL A 86 -1.922 -9.827 6.994 1.00 0.00 H +ATOM 1304 HG22 VAL A 86 -0.193 -9.889 6.487 1.00 0.00 H +ATOM 1305 HG23 VAL A 86 -0.812 -8.596 7.427 1.00 0.00 H +ATOM 1306 N LEU A 87 -1.791 -5.637 3.802 1.00 0.00 N +ATOM 1307 CA LEU A 87 -2.256 -4.821 2.656 1.00 0.00 C +ATOM 1308 C LEU A 87 -1.214 -3.818 2.062 1.00 0.00 C +ATOM 1309 O LEU A 87 -0.782 -3.934 0.881 1.00 0.00 O +ATOM 1310 CB LEU A 87 -3.553 -4.242 3.115 1.00 0.00 C +ATOM 1311 CG LEU A 87 -4.569 -5.234 3.707 1.00 0.00 C +ATOM 1312 CD1 LEU A 87 -5.756 -4.489 4.180 1.00 0.00 C +ATOM 1313 CD2 LEU A 87 -4.948 -6.215 2.571 1.00 0.00 C +ATOM 1314 H LEU A 87 -2.161 -5.531 4.736 1.00 0.00 H +ATOM 1315 HA LEU A 87 -2.390 -5.446 1.772 1.00 0.00 H +ATOM 1316 HB2 LEU A 87 -3.277 -3.541 3.902 1.00 0.00 H +ATOM 1317 HB3 LEU A 87 -4.065 -3.575 2.420 1.00 0.00 H +ATOM 1318 HG LEU A 87 -4.123 -5.893 4.451 1.00 0.00 H +ATOM 1319 HD11 LEU A 87 -5.736 -4.647 5.258 1.00 0.00 H +ATOM 1320 HD12 LEU A 87 -5.766 -3.414 3.995 1.00 0.00 H +ATOM 1321 HD13 LEU A 87 -6.719 -4.917 3.900 1.00 0.00 H +ATOM 1322 HD21 LEU A 87 -5.112 -5.583 1.697 1.00 0.00 H +ATOM 1323 HD22 LEU A 87 -4.129 -6.927 2.475 1.00 0.00 H +ATOM 1324 HD23 LEU A 87 -5.880 -6.722 2.820 1.00 0.00 H +ATOM 1325 N ALA A 88 -0.637 -3.074 3.018 1.00 0.00 N +ATOM 1326 CA ALA A 88 0.491 -2.166 2.772 1.00 0.00 C +ATOM 1327 C ALA A 88 1.762 -2.848 2.219 1.00 0.00 C +ATOM 1328 O ALA A 88 2.313 -2.374 1.279 1.00 0.00 O +ATOM 1329 CB ALA A 88 0.902 -1.379 4.083 1.00 0.00 C +ATOM 1330 H ALA A 88 -0.937 -3.178 3.976 1.00 0.00 H +ATOM 1331 HA ALA A 88 0.166 -1.431 2.036 1.00 0.00 H +ATOM 1332 HB1 ALA A 88 1.328 -0.401 3.857 1.00 0.00 H +ATOM 1333 HB2 ALA A 88 -0.009 -1.170 4.643 1.00 0.00 H +ATOM 1334 HB3 ALA A 88 1.477 -2.054 4.716 1.00 0.00 H +ATOM 1335 N GLN A 89 2.373 -3.872 2.886 1.00 0.00 N +ATOM 1336 CA GLN A 89 3.417 -4.749 2.405 1.00 0.00 C +ATOM 1337 C GLN A 89 3.162 -5.427 1.111 1.00 0.00 C +ATOM 1338 O GLN A 89 4.088 -5.508 0.291 1.00 0.00 O +ATOM 1339 CB GLN A 89 3.684 -5.805 3.501 1.00 0.00 C +ATOM 1340 CG GLN A 89 5.014 -6.639 3.310 1.00 0.00 C +ATOM 1341 CD GLN A 89 6.214 -5.691 3.364 1.00 0.00 C +ATOM 1342 NE2 GLN A 89 7.084 -5.621 2.335 1.00 0.00 N +ATOM 1343 OE1 GLN A 89 6.327 -4.981 4.314 1.00 0.00 O +ATOM 1344 H GLN A 89 2.015 -4.128 3.795 1.00 0.00 H +ATOM 1345 HA GLN A 89 4.261 -4.072 2.271 1.00 0.00 H +ATOM 1346 HB2 GLN A 89 3.787 -5.390 4.504 1.00 0.00 H +ATOM 1347 HB3 GLN A 89 2.818 -6.442 3.681 1.00 0.00 H +ATOM 1348 HG2 GLN A 89 4.980 -7.238 4.220 1.00 0.00 H +ATOM 1349 HG3 GLN A 89 5.006 -7.335 2.471 1.00 0.00 H +ATOM 1350 HE21 GLN A 89 7.019 -6.134 1.467 1.00 0.00 H +ATOM 1351 HE22 GLN A 89 7.917 -5.082 2.525 1.00 0.00 H +ATOM 1352 N SER A 90 1.914 -5.914 0.903 1.00 0.00 N +ATOM 1353 CA SER A 90 1.454 -6.415 -0.413 1.00 0.00 C +ATOM 1354 C SER A 90 1.549 -5.368 -1.472 1.00 0.00 C +ATOM 1355 O SER A 90 2.038 -5.643 -2.591 1.00 0.00 O +ATOM 1356 CB SER A 90 0.093 -7.029 -0.252 1.00 0.00 C +ATOM 1357 OG SER A 90 -0.527 -7.542 -1.476 1.00 0.00 O +ATOM 1358 H SER A 90 1.287 -5.830 1.690 1.00 0.00 H +ATOM 1359 HA SER A 90 2.027 -7.249 -0.817 1.00 0.00 H +ATOM 1360 HB2 SER A 90 0.281 -7.924 0.342 1.00 0.00 H +ATOM 1361 HB3 SER A 90 -0.540 -6.320 0.282 1.00 0.00 H +ATOM 1362 HG SER A 90 -1.368 -7.919 -1.208 1.00 0.00 H +ATOM 1363 N SER A 91 1.162 -4.114 -1.167 1.00 0.00 N +ATOM 1364 CA SER A 91 1.332 -2.957 -2.032 1.00 0.00 C +ATOM 1365 C SER A 91 2.869 -2.603 -2.243 1.00 0.00 C +ATOM 1366 O SER A 91 3.233 -2.422 -3.381 1.00 0.00 O +ATOM 1367 CB SER A 91 0.560 -1.809 -1.611 1.00 0.00 C +ATOM 1368 OG SER A 91 -0.778 -2.009 -1.818 1.00 0.00 O +ATOM 1369 H SER A 91 0.775 -3.921 -0.254 1.00 0.00 H +ATOM 1370 HA SER A 91 0.926 -3.347 -2.965 1.00 0.00 H +ATOM 1371 HB2 SER A 91 0.658 -1.745 -0.527 1.00 0.00 H +ATOM 1372 HB3 SER A 91 0.926 -0.887 -2.062 1.00 0.00 H +ATOM 1373 HG SER A 91 -0.995 -2.777 -1.285 1.00 0.00 H +ATOM 1374 N ILE A 92 3.716 -2.629 -1.200 1.00 0.00 N +ATOM 1375 CA ILE A 92 5.136 -2.453 -1.354 1.00 0.00 C +ATOM 1376 C ILE A 92 5.809 -3.441 -2.378 1.00 0.00 C +ATOM 1377 O ILE A 92 6.433 -2.949 -3.306 1.00 0.00 O +ATOM 1378 CB ILE A 92 5.899 -2.520 0.008 1.00 0.00 C +ATOM 1379 CG1 ILE A 92 5.426 -1.266 0.931 1.00 0.00 C +ATOM 1380 CG2 ILE A 92 7.481 -2.549 -0.159 1.00 0.00 C +ATOM 1381 CD1 ILE A 92 5.662 -1.657 2.440 1.00 0.00 C +ATOM 1382 H ILE A 92 3.397 -2.776 -0.252 1.00 0.00 H +ATOM 1383 HA ILE A 92 5.236 -1.470 -1.814 1.00 0.00 H +ATOM 1384 HB ILE A 92 5.568 -3.426 0.517 1.00 0.00 H +ATOM 1385 HG12 ILE A 92 5.949 -0.362 0.618 1.00 0.00 H +ATOM 1386 HG13 ILE A 92 4.357 -1.087 0.819 1.00 0.00 H +ATOM 1387 HG21 ILE A 92 7.945 -2.595 0.826 1.00 0.00 H +ATOM 1388 HG22 ILE A 92 7.782 -3.494 -0.611 1.00 0.00 H +ATOM 1389 HG23 ILE A 92 7.856 -1.739 -0.785 1.00 0.00 H +ATOM 1390 HD11 ILE A 92 6.007 -2.671 2.638 1.00 0.00 H +ATOM 1391 HD12 ILE A 92 6.401 -0.995 2.892 1.00 0.00 H +ATOM 1392 HD13 ILE A 92 4.740 -1.515 3.004 1.00 0.00 H +ATOM 1393 N PHE A 93 5.585 -4.718 -2.272 1.00 0.00 N +ATOM 1394 CA PHE A 93 5.947 -5.823 -3.144 1.00 0.00 C +ATOM 1395 C PHE A 93 5.392 -5.724 -4.542 1.00 0.00 C +ATOM 1396 O PHE A 93 6.143 -5.969 -5.499 1.00 0.00 O +ATOM 1397 CB PHE A 93 5.495 -7.250 -2.542 1.00 0.00 C +ATOM 1398 CG PHE A 93 6.186 -7.533 -1.195 1.00 0.00 C +ATOM 1399 CD1 PHE A 93 7.506 -7.087 -0.897 1.00 0.00 C +ATOM 1400 CD2 PHE A 93 5.582 -8.606 -0.526 1.00 0.00 C +ATOM 1401 CE1 PHE A 93 8.088 -7.529 0.250 1.00 0.00 C +ATOM 1402 CE2 PHE A 93 6.298 -9.091 0.610 1.00 0.00 C +ATOM 1403 CZ PHE A 93 7.504 -8.543 1.003 1.00 0.00 C +ATOM 1404 H PHE A 93 4.939 -5.068 -1.579 1.00 0.00 H +ATOM 1405 HA PHE A 93 7.029 -5.858 -3.276 1.00 0.00 H +ATOM 1406 HB2 PHE A 93 4.444 -7.210 -2.257 1.00 0.00 H +ATOM 1407 HB3 PHE A 93 5.634 -8.085 -3.229 1.00 0.00 H +ATOM 1408 HD1 PHE A 93 8.044 -6.291 -1.392 1.00 0.00 H +ATOM 1409 HD2 PHE A 93 4.633 -9.054 -0.779 1.00 0.00 H +ATOM 1410 HE1 PHE A 93 9.036 -7.151 0.605 1.00 0.00 H +ATOM 1411 HE2 PHE A 93 5.766 -9.697 1.329 1.00 0.00 H +ATOM 1412 HZ PHE A 93 7.882 -8.756 1.992 1.00 0.00 H +ATOM 1413 N SER A 94 4.144 -5.347 -4.671 1.00 0.00 N +ATOM 1414 CA SER A 94 3.526 -5.013 -5.950 1.00 0.00 C +ATOM 1415 C SER A 94 4.221 -3.817 -6.649 1.00 0.00 C +ATOM 1416 O SER A 94 4.612 -3.986 -7.846 1.00 0.00 O +ATOM 1417 CB SER A 94 1.996 -4.850 -5.708 1.00 0.00 C +ATOM 1418 OG SER A 94 1.378 -6.053 -5.468 1.00 0.00 O +ATOM 1419 H SER A 94 3.478 -5.505 -3.929 1.00 0.00 H +ATOM 1420 HA SER A 94 3.741 -5.907 -6.536 1.00 0.00 H +ATOM 1421 HB2 SER A 94 1.777 -4.145 -4.907 1.00 0.00 H +ATOM 1422 HB3 SER A 94 1.489 -4.488 -6.603 1.00 0.00 H +ATOM 1423 HG SER A 94 0.868 -5.915 -4.666 1.00 0.00 H +ATOM 1424 N LEU A 95 4.395 -2.677 -5.936 1.00 0.00 N +ATOM 1425 CA LEU A 95 5.231 -1.600 -6.459 1.00 0.00 C +ATOM 1426 C LEU A 95 6.667 -1.999 -6.908 1.00 0.00 C +ATOM 1427 O LEU A 95 7.243 -1.610 -7.926 1.00 0.00 O +ATOM 1428 CB LEU A 95 5.242 -0.553 -5.367 1.00 0.00 C +ATOM 1429 CG LEU A 95 4.018 0.367 -5.030 1.00 0.00 C +ATOM 1430 CD1 LEU A 95 4.491 1.335 -3.925 1.00 0.00 C +ATOM 1431 CD2 LEU A 95 3.469 1.158 -6.236 1.00 0.00 C +ATOM 1432 H LEU A 95 4.218 -2.731 -4.943 1.00 0.00 H +ATOM 1433 HA LEU A 95 4.731 -1.339 -7.391 1.00 0.00 H +ATOM 1434 HB2 LEU A 95 5.619 -1.046 -4.471 1.00 0.00 H +ATOM 1435 HB3 LEU A 95 5.979 0.212 -5.609 1.00 0.00 H +ATOM 1436 HG LEU A 95 3.210 -0.172 -4.535 1.00 0.00 H +ATOM 1437 HD11 LEU A 95 4.625 0.823 -2.973 1.00 0.00 H +ATOM 1438 HD12 LEU A 95 5.424 1.828 -4.201 1.00 0.00 H +ATOM 1439 HD13 LEU A 95 3.821 2.170 -3.720 1.00 0.00 H +ATOM 1440 HD21 LEU A 95 4.098 1.034 -7.117 1.00 0.00 H +ATOM 1441 HD22 LEU A 95 2.442 0.939 -6.528 1.00 0.00 H +ATOM 1442 HD23 LEU A 95 3.483 2.223 -6.004 1.00 0.00 H +ATOM 1443 N LEU A 96 7.276 -2.779 -5.994 1.00 0.00 N +ATOM 1444 CA LEU A 96 8.644 -3.387 -6.160 1.00 0.00 C +ATOM 1445 C LEU A 96 8.687 -4.235 -7.487 1.00 0.00 C +ATOM 1446 O LEU A 96 9.612 -4.161 -8.279 1.00 0.00 O +ATOM 1447 CB LEU A 96 9.168 -4.076 -4.834 1.00 0.00 C +ATOM 1448 CG LEU A 96 10.564 -4.591 -4.904 1.00 0.00 C +ATOM 1449 CD1 LEU A 96 11.627 -3.469 -4.911 1.00 0.00 C +ATOM 1450 CD2 LEU A 96 10.863 -5.554 -3.737 1.00 0.00 C +ATOM 1451 H LEU A 96 6.844 -3.004 -5.109 1.00 0.00 H +ATOM 1452 HA LEU A 96 9.285 -2.544 -6.416 1.00 0.00 H +ATOM 1453 HB2 LEU A 96 8.997 -3.481 -3.937 1.00 0.00 H +ATOM 1454 HB3 LEU A 96 8.492 -4.931 -4.812 1.00 0.00 H +ATOM 1455 HG LEU A 96 10.744 -5.143 -5.827 1.00 0.00 H +ATOM 1456 HD11 LEU A 96 11.746 -2.894 -3.992 1.00 0.00 H +ATOM 1457 HD12 LEU A 96 12.658 -3.757 -5.116 1.00 0.00 H +ATOM 1458 HD13 LEU A 96 11.428 -2.628 -5.575 1.00 0.00 H +ATOM 1459 HD21 LEU A 96 10.427 -6.528 -3.958 1.00 0.00 H +ATOM 1460 HD22 LEU A 96 11.904 -5.822 -3.557 1.00 0.00 H +ATOM 1461 HD23 LEU A 96 10.452 -5.215 -2.786 1.00 0.00 H +ATOM 1462 N ALA A 97 7.715 -5.168 -7.682 1.00 0.00 N +ATOM 1463 CA ALA A 97 7.528 -6.032 -8.881 1.00 0.00 C +ATOM 1464 C ALA A 97 7.369 -5.259 -10.188 1.00 0.00 C +ATOM 1465 O ALA A 97 7.693 -5.758 -11.267 1.00 0.00 O +ATOM 1466 CB ALA A 97 6.291 -6.882 -8.668 1.00 0.00 C +ATOM 1467 H ALA A 97 6.880 -5.164 -7.113 1.00 0.00 H +ATOM 1468 HA ALA A 97 8.412 -6.670 -8.865 1.00 0.00 H +ATOM 1469 HB1 ALA A 97 6.393 -7.609 -9.474 1.00 0.00 H +ATOM 1470 HB2 ALA A 97 6.404 -7.476 -7.761 1.00 0.00 H +ATOM 1471 HB3 ALA A 97 5.332 -6.367 -8.729 1.00 0.00 H +ATOM 1472 N ILE A 98 6.965 -4.000 -10.125 1.00 0.00 N +ATOM 1473 CA ILE A 98 6.821 -3.191 -11.344 1.00 0.00 C +ATOM 1474 C ILE A 98 8.164 -2.604 -11.779 1.00 0.00 C +ATOM 1475 O ILE A 98 8.633 -2.832 -12.920 1.00 0.00 O +ATOM 1476 CB ILE A 98 5.743 -2.052 -11.285 1.00 0.00 C +ATOM 1477 CG1 ILE A 98 4.362 -2.747 -11.204 1.00 0.00 C +ATOM 1478 CG2 ILE A 98 5.674 -1.165 -12.489 1.00 0.00 C +ATOM 1479 CD1 ILE A 98 3.379 -1.845 -10.418 1.00 0.00 C +ATOM 1480 H ILE A 98 6.812 -3.556 -9.231 1.00 0.00 H +ATOM 1481 HA ILE A 98 6.600 -3.907 -12.135 1.00 0.00 H +ATOM 1482 HB ILE A 98 5.922 -1.437 -10.402 1.00 0.00 H +ATOM 1483 HG12 ILE A 98 4.022 -2.952 -12.219 1.00 0.00 H +ATOM 1484 HG13 ILE A 98 4.376 -3.730 -10.733 1.00 0.00 H +ATOM 1485 HG21 ILE A 98 6.619 -0.718 -12.796 1.00 0.00 H +ATOM 1486 HG22 ILE A 98 5.521 -1.699 -13.427 1.00 0.00 H +ATOM 1487 HG23 ILE A 98 4.905 -0.397 -12.414 1.00 0.00 H +ATOM 1488 HD11 ILE A 98 3.437 -0.765 -10.551 1.00 0.00 H +ATOM 1489 HD12 ILE A 98 2.354 -2.184 -10.564 1.00 0.00 H +ATOM 1490 HD13 ILE A 98 3.528 -2.065 -9.361 1.00 0.00 H +ATOM 1491 N ALA A 99 8.937 -2.154 -10.831 1.00 0.00 N +ATOM 1492 CA ALA A 99 10.296 -1.700 -10.990 1.00 0.00 C +ATOM 1493 C ALA A 99 11.271 -2.789 -11.325 1.00 0.00 C +ATOM 1494 O ALA A 99 12.257 -2.558 -12.038 1.00 0.00 O +ATOM 1495 CB ALA A 99 10.656 -0.999 -9.707 1.00 0.00 C +ATOM 1496 H ALA A 99 8.520 -1.786 -9.987 1.00 0.00 H +ATOM 1497 HA ALA A 99 10.327 -1.004 -11.828 1.00 0.00 H +ATOM 1498 HB1 ALA A 99 10.892 -1.630 -8.850 1.00 0.00 H +ATOM 1499 HB2 ALA A 99 11.520 -0.355 -9.874 1.00 0.00 H +ATOM 1500 HB3 ALA A 99 9.967 -0.231 -9.356 1.00 0.00 H +ATOM 1501 N ILE A 100 10.996 -4.015 -10.865 1.00 0.00 N +ATOM 1502 CA ILE A 100 11.633 -5.249 -11.430 1.00 0.00 C +ATOM 1503 C ILE A 100 11.248 -5.577 -12.893 1.00 0.00 C +ATOM 1504 O ILE A 100 12.179 -5.615 -13.676 1.00 0.00 O +ATOM 1505 CB ILE A 100 11.448 -6.470 -10.472 1.00 0.00 C +ATOM 1506 CG1 ILE A 100 12.284 -6.443 -9.125 1.00 0.00 C +ATOM 1507 CG2 ILE A 100 11.899 -7.771 -11.078 1.00 0.00 C +ATOM 1508 CD1 ILE A 100 11.514 -7.033 -7.903 1.00 0.00 C +ATOM 1509 H ILE A 100 10.244 -4.129 -10.200 1.00 0.00 H +ATOM 1510 HA ILE A 100 12.715 -5.131 -11.495 1.00 0.00 H +ATOM 1511 HB ILE A 100 10.434 -6.760 -10.199 1.00 0.00 H +ATOM 1512 HG12 ILE A 100 13.237 -6.971 -9.160 1.00 0.00 H +ATOM 1513 HG13 ILE A 100 12.498 -5.386 -8.966 1.00 0.00 H +ATOM 1514 HG21 ILE A 100 11.427 -8.073 -12.012 1.00 0.00 H +ATOM 1515 HG22 ILE A 100 12.935 -7.657 -11.399 1.00 0.00 H +ATOM 1516 HG23 ILE A 100 11.845 -8.598 -10.370 1.00 0.00 H +ATOM 1517 HD11 ILE A 100 12.173 -7.120 -7.039 1.00 0.00 H +ATOM 1518 HD12 ILE A 100 10.718 -6.313 -7.714 1.00 0.00 H +ATOM 1519 HD13 ILE A 100 10.931 -7.953 -7.948 1.00 0.00 H +ATOM 1520 N ASP A 101 9.933 -5.624 -13.212 1.00 0.00 N +ATOM 1521 CA ASP A 101 9.401 -5.750 -14.576 1.00 0.00 C +ATOM 1522 C ASP A 101 10.115 -4.844 -15.578 1.00 0.00 C +ATOM 1523 O ASP A 101 10.676 -5.286 -16.536 1.00 0.00 O +ATOM 1524 CB ASP A 101 7.805 -5.629 -14.631 1.00 0.00 C +ATOM 1525 CG ASP A 101 7.243 -5.788 -16.035 1.00 0.00 C +ATOM 1526 OD1 ASP A 101 6.650 -6.859 -16.328 1.00 0.00 O +ATOM 1527 OD2 ASP A 101 7.327 -4.819 -16.871 1.00 0.00 O1- +ATOM 1528 H ASP A 101 9.248 -5.681 -12.471 1.00 0.00 H +ATOM 1529 HA ASP A 101 9.748 -6.763 -14.781 1.00 0.00 H +ATOM 1530 HB2 ASP A 101 7.240 -6.339 -14.026 1.00 0.00 H +ATOM 1531 HB3 ASP A 101 7.418 -4.674 -14.274 1.00 0.00 H +ATOM 1532 N ARG A 102 9.973 -3.544 -15.260 1.00 0.00 N +ATOM 1533 CA ARG A 102 10.454 -2.437 -16.102 1.00 0.00 C +ATOM 1534 C ARG A 102 12.010 -2.448 -16.257 1.00 0.00 C +ATOM 1535 O ARG A 102 12.460 -2.036 -17.385 1.00 0.00 O +ATOM 1536 CB ARG A 102 9.888 -1.064 -15.596 1.00 0.00 C +ATOM 1537 CG ARG A 102 8.376 -0.957 -15.459 1.00 0.00 C +ATOM 1538 CD ARG A 102 7.620 -0.913 -16.768 1.00 0.00 C +ATOM 1539 NE ARG A 102 7.693 -2.220 -17.546 1.00 0.00 N +ATOM 1540 CZ ARG A 102 7.828 -2.398 -18.877 1.00 0.00 C +ATOM 1541 NH1 ARG A 102 8.035 -1.362 -19.696 1.00 0.00 N1+ +ATOM 1542 NH2 ARG A 102 7.588 -3.640 -19.438 1.00 0.00 N1+ +ATOM 1543 H ARG A 102 9.398 -3.270 -14.477 1.00 0.00 H +ATOM 1544 HA ARG A 102 10.120 -2.550 -17.134 1.00 0.00 H +ATOM 1545 HB2 ARG A 102 10.205 -0.876 -14.570 1.00 0.00 H +ATOM 1546 HB3 ARG A 102 10.234 -0.239 -16.219 1.00 0.00 H +ATOM 1547 HG2 ARG A 102 7.943 -1.724 -14.817 1.00 0.00 H +ATOM 1548 HG3 ARG A 102 8.086 -0.008 -15.009 1.00 0.00 H +ATOM 1549 HD2 ARG A 102 6.572 -0.637 -16.653 1.00 0.00 H +ATOM 1550 HD3 ARG A 102 7.985 -0.060 -17.341 1.00 0.00 H +ATOM 1551 HE ARG A 102 7.601 -3.088 -17.039 1.00 0.00 H +ATOM 1552 HH11 ARG A 102 8.237 -0.446 -19.321 1.00 0.00 H +ATOM 1553 HH12 ARG A 102 8.152 -1.409 -20.698 1.00 0.00 H +ATOM 1554 HH21 ARG A 102 7.398 -4.384 -18.783 1.00 0.00 H +ATOM 1555 HH22 ARG A 102 7.576 -3.823 -20.431 1.00 0.00 H +ATOM 1556 N TYR A 103 12.730 -2.897 -15.219 1.00 0.00 N +ATOM 1557 CA TYR A 103 14.219 -3.188 -15.236 1.00 0.00 C +ATOM 1558 C TYR A 103 14.664 -4.315 -16.183 1.00 0.00 C +ATOM 1559 O TYR A 103 15.634 -4.131 -16.927 1.00 0.00 O +ATOM 1560 CB TYR A 103 14.798 -3.298 -13.834 1.00 0.00 C +ATOM 1561 CG TYR A 103 16.315 -3.403 -13.724 1.00 0.00 C +ATOM 1562 CD1 TYR A 103 17.158 -2.255 -13.860 1.00 0.00 C +ATOM 1563 CD2 TYR A 103 16.893 -4.661 -13.375 1.00 0.00 C +ATOM 1564 CE1 TYR A 103 18.557 -2.477 -13.787 1.00 0.00 C +ATOM 1565 CE2 TYR A 103 18.264 -4.823 -13.199 1.00 0.00 C +ATOM 1566 CZ TYR A 103 19.112 -3.732 -13.448 1.00 0.00 C +ATOM 1567 OH TYR A 103 20.470 -3.889 -13.478 1.00 0.00 O +ATOM 1568 H TYR A 103 12.211 -3.165 -14.395 1.00 0.00 H +ATOM 1569 HA TYR A 103 14.711 -2.325 -15.685 1.00 0.00 H +ATOM 1570 HB2 TYR A 103 14.448 -2.416 -13.299 1.00 0.00 H +ATOM 1571 HB3 TYR A 103 14.280 -4.095 -13.301 1.00 0.00 H +ATOM 1572 HD1 TYR A 103 16.613 -1.396 -14.222 1.00 0.00 H +ATOM 1573 HD2 TYR A 103 16.297 -5.542 -13.187 1.00 0.00 H +ATOM 1574 HE1 TYR A 103 19.273 -1.670 -13.747 1.00 0.00 H +ATOM 1575 HE2 TYR A 103 18.572 -5.852 -13.082 1.00 0.00 H +ATOM 1576 HH TYR A 103 20.736 -4.779 -13.237 1.00 0.00 H +ATOM 1577 N ILE A 104 13.954 -5.483 -16.163 1.00 0.00 N +ATOM 1578 CA ILE A 104 14.303 -6.540 -17.150 1.00 0.00 C +ATOM 1579 C ILE A 104 13.749 -6.057 -18.553 1.00 0.00 C +ATOM 1580 O ILE A 104 14.321 -6.401 -19.556 1.00 0.00 O +ATOM 1581 CB ILE A 104 13.550 -7.911 -16.742 1.00 0.00 C +ATOM 1582 CG1 ILE A 104 13.825 -8.384 -15.280 1.00 0.00 C +ATOM 1583 CG2 ILE A 104 13.664 -9.115 -17.741 1.00 0.00 C +ATOM 1584 CD1 ILE A 104 12.892 -9.497 -14.692 1.00 0.00 C +ATOM 1585 H ILE A 104 13.165 -5.503 -15.532 1.00 0.00 H +ATOM 1586 HA ILE A 104 15.389 -6.618 -17.192 1.00 0.00 H +ATOM 1587 HB ILE A 104 12.482 -7.700 -16.705 1.00 0.00 H +ATOM 1588 HG12 ILE A 104 14.756 -8.949 -15.245 1.00 0.00 H +ATOM 1589 HG13 ILE A 104 13.781 -7.605 -14.518 1.00 0.00 H +ATOM 1590 HG21 ILE A 104 12.951 -9.928 -17.600 1.00 0.00 H +ATOM 1591 HG22 ILE A 104 13.605 -8.839 -18.794 1.00 0.00 H +ATOM 1592 HG23 ILE A 104 14.670 -9.500 -17.580 1.00 0.00 H +ATOM 1593 HD11 ILE A 104 12.865 -9.393 -13.608 1.00 0.00 H +ATOM 1594 HD12 ILE A 104 11.844 -9.332 -14.944 1.00 0.00 H +ATOM 1595 HD13 ILE A 104 13.259 -10.504 -14.887 1.00 0.00 H +ATOM 1596 N ALA A 105 12.599 -5.358 -18.672 1.00 0.00 N +ATOM 1597 CA ALA A 105 12.023 -4.753 -19.881 1.00 0.00 C +ATOM 1598 C ALA A 105 12.990 -3.890 -20.728 1.00 0.00 C +ATOM 1599 O ALA A 105 13.175 -4.131 -21.920 1.00 0.00 O +ATOM 1600 CB ALA A 105 10.717 -3.972 -19.544 1.00 0.00 C +ATOM 1601 H ALA A 105 12.131 -5.138 -17.804 1.00 0.00 H +ATOM 1602 HA ALA A 105 11.742 -5.547 -20.573 1.00 0.00 H +ATOM 1603 HB1 ALA A 105 10.171 -4.491 -18.755 1.00 0.00 H +ATOM 1604 HB2 ALA A 105 11.013 -2.972 -19.230 1.00 0.00 H +ATOM 1605 HB3 ALA A 105 10.031 -3.851 -20.383 1.00 0.00 H +ATOM 1606 N ILE A 106 13.790 -3.018 -20.005 1.00 0.00 N +ATOM 1607 CA ILE A 106 14.784 -2.215 -20.700 1.00 0.00 C +ATOM 1608 C ILE A 106 16.014 -3.078 -21.153 1.00 0.00 C +ATOM 1609 O ILE A 106 16.779 -2.603 -21.988 1.00 0.00 O +ATOM 1610 CB ILE A 106 15.117 -0.934 -19.907 1.00 0.00 C +ATOM 1611 CG1 ILE A 106 16.140 -0.074 -20.602 1.00 0.00 C +ATOM 1612 CG2 ILE A 106 15.545 -1.273 -18.471 1.00 0.00 C +ATOM 1613 CD1 ILE A 106 15.971 1.460 -20.334 1.00 0.00 C +ATOM 1614 H ILE A 106 13.901 -3.164 -19.012 1.00 0.00 H +ATOM 1615 HA ILE A 106 14.261 -1.947 -21.618 1.00 0.00 H +ATOM 1616 HB ILE A 106 14.190 -0.373 -19.786 1.00 0.00 H +ATOM 1617 HG12 ILE A 106 17.169 -0.393 -20.436 1.00 0.00 H +ATOM 1618 HG13 ILE A 106 16.042 -0.218 -21.678 1.00 0.00 H +ATOM 1619 HG21 ILE A 106 16.277 -2.078 -18.539 1.00 0.00 H +ATOM 1620 HG22 ILE A 106 16.165 -0.451 -18.115 1.00 0.00 H +ATOM 1621 HG23 ILE A 106 14.795 -1.607 -17.753 1.00 0.00 H +ATOM 1622 HD11 ILE A 106 16.386 1.799 -19.385 1.00 0.00 H +ATOM 1623 HD12 ILE A 106 16.507 2.016 -21.103 1.00 0.00 H +ATOM 1624 HD13 ILE A 106 14.980 1.904 -20.425 1.00 0.00 H +ATOM 1625 N ALA A 107 16.238 -4.294 -20.665 1.00 0.00 N +ATOM 1626 CA ALA A 107 17.606 -4.875 -20.701 1.00 0.00 C +ATOM 1627 C ALA A 107 17.658 -5.924 -21.794 1.00 0.00 C +ATOM 1628 O ALA A 107 18.690 -6.320 -22.254 1.00 0.00 O +ATOM 1629 CB ALA A 107 17.859 -5.432 -19.340 1.00 0.00 C +ATOM 1630 H ALA A 107 15.643 -4.748 -19.987 1.00 0.00 H +ATOM 1631 HA ALA A 107 18.352 -4.123 -20.955 1.00 0.00 H +ATOM 1632 HB1 ALA A 107 18.909 -5.694 -19.206 1.00 0.00 H +ATOM 1633 HB2 ALA A 107 17.638 -4.604 -18.666 1.00 0.00 H +ATOM 1634 HB3 ALA A 107 17.213 -6.285 -19.137 1.00 0.00 H +ATOM 1635 N ILE A 108 16.507 -6.398 -22.179 1.00 0.00 N +ATOM 1636 CA ILE A 108 16.318 -7.444 -23.136 1.00 0.00 C +ATOM 1637 C ILE A 108 14.916 -7.349 -23.886 1.00 0.00 C +ATOM 1638 O ILE A 108 14.083 -8.238 -23.689 1.00 0.00 O +ATOM 1639 CB ILE A 108 16.373 -8.905 -22.426 1.00 0.00 C +ATOM 1640 CG1 ILE A 108 15.710 -9.081 -21.039 1.00 0.00 C +ATOM 1641 CG2 ILE A 108 17.802 -9.452 -22.512 1.00 0.00 C +ATOM 1642 CD1 ILE A 108 15.587 -10.509 -20.498 1.00 0.00 C +ATOM 1643 H ILE A 108 15.695 -6.041 -21.697 1.00 0.00 H +ATOM 1644 HA ILE A 108 17.174 -7.432 -23.810 1.00 0.00 H +ATOM 1645 HB ILE A 108 15.900 -9.680 -23.030 1.00 0.00 H +ATOM 1646 HG12 ILE A 108 16.230 -8.550 -20.242 1.00 0.00 H +ATOM 1647 HG13 ILE A 108 14.697 -8.679 -21.042 1.00 0.00 H +ATOM 1648 HG21 ILE A 108 18.061 -9.739 -23.531 1.00 0.00 H +ATOM 1649 HG22 ILE A 108 18.481 -8.710 -22.090 1.00 0.00 H +ATOM 1650 HG23 ILE A 108 17.894 -10.382 -21.953 1.00 0.00 H +ATOM 1651 HD11 ILE A 108 14.726 -10.418 -19.836 1.00 0.00 H +ATOM 1652 HD12 ILE A 108 15.438 -11.253 -21.281 1.00 0.00 H +ATOM 1653 HD13 ILE A 108 16.429 -10.825 -19.882 1.00 0.00 H +ATOM 1654 N PRO A 109 14.560 -6.284 -24.628 1.00 0.00 N +ATOM 1655 CA PRO A 109 13.161 -6.047 -25.110 1.00 0.00 C +ATOM 1656 C PRO A 109 12.511 -7.086 -26.021 1.00 0.00 C +ATOM 1657 O PRO A 109 11.330 -7.294 -25.835 1.00 0.00 O +ATOM 1658 CB PRO A 109 13.299 -4.679 -25.769 1.00 0.00 C +ATOM 1659 CG PRO A 109 14.782 -4.452 -26.093 1.00 0.00 C +ATOM 1660 CD PRO A 109 15.496 -5.186 -24.928 1.00 0.00 C +ATOM 1661 HA PRO A 109 12.476 -5.908 -24.273 1.00 0.00 H +ATOM 1662 HB2 PRO A 109 12.610 -4.515 -26.597 1.00 0.00 H +ATOM 1663 HB3 PRO A 109 13.043 -3.877 -25.077 1.00 0.00 H +ATOM 1664 HG2 PRO A 109 15.103 -4.816 -27.069 1.00 0.00 H +ATOM 1665 HG3 PRO A 109 15.070 -3.403 -26.147 1.00 0.00 H +ATOM 1666 HD2 PRO A 109 16.428 -5.606 -25.308 1.00 0.00 H +ATOM 1667 HD3 PRO A 109 15.556 -4.405 -24.170 1.00 0.00 H +ATOM 1668 N LEU A 110 13.335 -7.755 -26.851 1.00 0.00 N +ATOM 1669 CA LEU A 110 12.928 -8.822 -27.812 1.00 0.00 C +ATOM 1670 C LEU A 110 12.829 -10.224 -27.160 1.00 0.00 C +ATOM 1671 O LEU A 110 12.480 -11.159 -27.840 1.00 0.00 O +ATOM 1672 CB LEU A 110 13.864 -8.875 -29.154 1.00 0.00 C +ATOM 1673 CG LEU A 110 14.048 -7.519 -29.903 1.00 0.00 C +ATOM 1674 CD1 LEU A 110 15.092 -7.727 -30.967 1.00 0.00 C +ATOM 1675 CD2 LEU A 110 12.780 -6.784 -30.460 1.00 0.00 C +ATOM 1676 H LEU A 110 14.323 -7.547 -26.812 1.00 0.00 H +ATOM 1677 HA LEU A 110 11.898 -8.594 -28.089 1.00 0.00 H +ATOM 1678 HB2 LEU A 110 14.798 -9.291 -28.777 1.00 0.00 H +ATOM 1679 HB3 LEU A 110 13.604 -9.613 -29.912 1.00 0.00 H +ATOM 1680 HG LEU A 110 14.465 -6.812 -29.186 1.00 0.00 H +ATOM 1681 HD11 LEU A 110 15.400 -6.733 -31.290 1.00 0.00 H +ATOM 1682 HD12 LEU A 110 15.926 -8.221 -30.469 1.00 0.00 H +ATOM 1683 HD13 LEU A 110 14.812 -8.434 -31.747 1.00 0.00 H +ATOM 1684 HD21 LEU A 110 11.914 -6.892 -29.808 1.00 0.00 H +ATOM 1685 HD22 LEU A 110 12.922 -5.704 -30.504 1.00 0.00 H +ATOM 1686 HD23 LEU A 110 12.490 -6.949 -31.497 1.00 0.00 H +ATOM 1687 N ARG A 111 13.076 -10.370 -25.849 1.00 0.00 N +ATOM 1688 CA ARG A 111 12.851 -11.561 -25.131 1.00 0.00 C +ATOM 1689 C ARG A 111 12.405 -11.307 -23.593 1.00 0.00 C +ATOM 1690 O ARG A 111 12.393 -12.186 -22.763 1.00 0.00 O +ATOM 1691 CB ARG A 111 14.009 -12.556 -25.205 1.00 0.00 C +ATOM 1692 CG ARG A 111 15.334 -12.111 -24.479 1.00 0.00 C +ATOM 1693 CD ARG A 111 16.237 -13.290 -24.508 1.00 0.00 C +ATOM 1694 NE ARG A 111 17.462 -12.946 -23.769 1.00 0.00 N +ATOM 1695 CZ ARG A 111 17.874 -13.503 -22.599 1.00 0.00 C +ATOM 1696 NH1 ARG A 111 17.181 -14.433 -21.941 1.00 0.00 N1+ +ATOM 1697 NH2 ARG A 111 18.928 -12.952 -21.984 1.00 0.00 N1+ +ATOM 1698 H ARG A 111 13.412 -9.562 -25.344 1.00 0.00 H +ATOM 1699 HA ARG A 111 12.048 -12.089 -25.645 1.00 0.00 H +ATOM 1700 HB2 ARG A 111 13.577 -13.467 -24.791 1.00 0.00 H +ATOM 1701 HB3 ARG A 111 14.294 -12.891 -26.202 1.00 0.00 H +ATOM 1702 HG2 ARG A 111 15.810 -11.264 -24.971 1.00 0.00 H +ATOM 1703 HG3 ARG A 111 15.140 -11.848 -23.439 1.00 0.00 H +ATOM 1704 HD2 ARG A 111 15.770 -14.082 -23.923 1.00 0.00 H +ATOM 1705 HD3 ARG A 111 16.616 -13.615 -25.477 1.00 0.00 H +ATOM 1706 HE ARG A 111 17.962 -12.202 -24.235 1.00 0.00 H +ATOM 1707 HH11 ARG A 111 16.393 -14.932 -22.328 1.00 0.00 H +ATOM 1708 HH12 ARG A 111 17.418 -14.667 -20.987 1.00 0.00 H +ATOM 1709 HH21 ARG A 111 19.560 -12.247 -22.334 1.00 0.00 H +ATOM 1710 HH22 ARG A 111 19.181 -13.158 -21.028 1.00 0.00 H +ATOM 1711 N TYR A 112 11.973 -10.109 -23.322 1.00 0.00 N +ATOM 1712 CA TYR A 112 11.396 -9.777 -22.021 1.00 0.00 C +ATOM 1713 C TYR A 112 10.154 -10.617 -21.649 1.00 0.00 C +ATOM 1714 O TYR A 112 10.132 -11.088 -20.526 1.00 0.00 O +ATOM 1715 CB TYR A 112 11.083 -8.268 -21.947 1.00 0.00 C +ATOM 1716 CG TYR A 112 9.952 -7.687 -21.045 1.00 0.00 C +ATOM 1717 CD1 TYR A 112 9.981 -7.723 -19.598 1.00 0.00 C +ATOM 1718 CD2 TYR A 112 8.748 -7.430 -21.685 1.00 0.00 C +ATOM 1719 CE1 TYR A 112 8.819 -7.353 -18.832 1.00 0.00 C +ATOM 1720 CE2 TYR A 112 7.639 -6.968 -20.963 1.00 0.00 C +ATOM 1721 CZ TYR A 112 7.669 -6.989 -19.551 1.00 0.00 C +ATOM 1722 OH TYR A 112 6.484 -6.591 -18.958 1.00 0.00 O +ATOM 1723 H TYR A 112 12.007 -9.356 -23.994 1.00 0.00 H +ATOM 1724 HA TYR A 112 12.157 -10.052 -21.291 1.00 0.00 H +ATOM 1725 HB2 TYR A 112 11.961 -7.727 -21.594 1.00 0.00 H +ATOM 1726 HB3 TYR A 112 11.062 -7.888 -22.968 1.00 0.00 H +ATOM 1727 HD1 TYR A 112 10.796 -8.231 -19.105 1.00 0.00 H +ATOM 1728 HD2 TYR A 112 8.602 -7.452 -22.755 1.00 0.00 H +ATOM 1729 HE1 TYR A 112 8.854 -7.329 -17.753 1.00 0.00 H +ATOM 1730 HE2 TYR A 112 6.750 -6.660 -21.492 1.00 0.00 H +ATOM 1731 HH TYR A 112 6.580 -6.649 -18.005 1.00 0.00 H +ATOM 1732 N ASN A 113 9.240 -10.850 -22.560 1.00 0.00 N +ATOM 1733 CA ASN A 113 8.160 -11.824 -22.399 1.00 0.00 C +ATOM 1734 C ASN A 113 8.657 -13.298 -22.433 1.00 0.00 C +ATOM 1735 O ASN A 113 7.987 -14.226 -22.021 1.00 0.00 O +ATOM 1736 CB ASN A 113 7.057 -11.602 -23.431 1.00 0.00 C +ATOM 1737 CG ASN A 113 6.323 -10.234 -23.662 1.00 0.00 C +ATOM 1738 ND2 ASN A 113 7.011 -9.244 -24.315 1.00 0.00 N +ATOM 1739 OD1 ASN A 113 5.184 -10.073 -23.304 1.00 0.00 O +ATOM 1740 H ASN A 113 9.376 -10.483 -23.491 1.00 0.00 H +ATOM 1741 HA ASN A 113 7.696 -11.638 -21.431 1.00 0.00 H +ATOM 1742 HB2 ASN A 113 7.396 -11.810 -24.446 1.00 0.00 H +ATOM 1743 HB3 ASN A 113 6.274 -12.328 -23.216 1.00 0.00 H +ATOM 1744 HD21 ASN A 113 7.990 -9.360 -24.533 1.00 0.00 H +ATOM 1745 HD22 ASN A 113 6.610 -8.331 -24.478 1.00 0.00 H +ATOM 1746 N GLY A 114 9.885 -13.499 -22.860 1.00 0.00 N +ATOM 1747 CA GLY A 114 10.597 -14.835 -22.985 1.00 0.00 C +ATOM 1748 C GLY A 114 11.024 -15.290 -21.552 1.00 0.00 C +ATOM 1749 O GLY A 114 10.993 -16.444 -21.098 1.00 0.00 O +ATOM 1750 H GLY A 114 10.424 -12.648 -22.932 1.00 0.00 H +ATOM 1751 HA2 GLY A 114 9.887 -15.527 -23.438 1.00 0.00 H +ATOM 1752 HA3 GLY A 114 11.471 -14.665 -23.613 1.00 0.00 H +ATOM 1753 N LEU A 115 11.327 -14.313 -20.751 1.00 0.00 N +ATOM 1754 CA LEU A 115 11.585 -14.438 -19.276 1.00 0.00 C +ATOM 1755 C LEU A 115 10.294 -14.110 -18.514 1.00 0.00 C +ATOM 1756 O LEU A 115 9.826 -15.006 -17.863 1.00 0.00 O +ATOM 1757 CB LEU A 115 12.857 -13.589 -19.084 1.00 0.00 C +ATOM 1758 CG LEU A 115 13.567 -13.840 -17.739 1.00 0.00 C +ATOM 1759 CD1 LEU A 115 14.287 -15.152 -17.634 1.00 0.00 C +ATOM 1760 CD2 LEU A 115 14.549 -12.726 -17.433 1.00 0.00 C +ATOM 1761 H LEU A 115 11.416 -13.361 -21.074 1.00 0.00 H +ATOM 1762 HA LEU A 115 11.866 -15.465 -19.041 1.00 0.00 H +ATOM 1763 HB2 LEU A 115 13.499 -13.843 -19.928 1.00 0.00 H +ATOM 1764 HB3 LEU A 115 12.668 -12.518 -19.156 1.00 0.00 H +ATOM 1765 HG LEU A 115 12.786 -13.848 -16.978 1.00 0.00 H +ATOM 1766 HD11 LEU A 115 13.918 -15.903 -18.332 1.00 0.00 H +ATOM 1767 HD12 LEU A 115 15.334 -15.069 -17.925 1.00 0.00 H +ATOM 1768 HD13 LEU A 115 14.333 -15.553 -16.621 1.00 0.00 H +ATOM 1769 HD21 LEU A 115 15.365 -13.117 -16.825 1.00 0.00 H +ATOM 1770 HD22 LEU A 115 14.979 -12.332 -18.354 1.00 0.00 H +ATOM 1771 HD23 LEU A 115 14.081 -11.888 -16.917 1.00 0.00 H +ATOM 1772 N VAL A 116 9.727 -12.866 -18.512 1.00 0.00 N +ATOM 1773 CA VAL A 116 8.716 -12.384 -17.579 1.00 0.00 C +ATOM 1774 C VAL A 116 7.320 -12.756 -18.190 1.00 0.00 C +ATOM 1775 O VAL A 116 6.756 -11.805 -18.774 1.00 0.00 O +ATOM 1776 CB VAL A 116 8.853 -10.846 -17.381 1.00 0.00 C +ATOM 1777 CG1 VAL A 116 8.018 -10.192 -16.255 1.00 0.00 C +ATOM 1778 CG2 VAL A 116 10.297 -10.528 -17.022 1.00 0.00 C +ATOM 1779 H VAL A 116 10.052 -12.160 -19.157 1.00 0.00 H +ATOM 1780 HA VAL A 116 8.941 -12.872 -16.630 1.00 0.00 H +ATOM 1781 HB VAL A 116 8.576 -10.374 -18.324 1.00 0.00 H +ATOM 1782 HG11 VAL A 116 7.947 -9.112 -16.382 1.00 0.00 H +ATOM 1783 HG12 VAL A 116 7.026 -10.607 -16.435 1.00 0.00 H +ATOM 1784 HG13 VAL A 116 8.513 -10.542 -15.349 1.00 0.00 H +ATOM 1785 HG21 VAL A 116 10.567 -11.126 -16.151 1.00 0.00 H +ATOM 1786 HG22 VAL A 116 10.933 -10.911 -17.820 1.00 0.00 H +ATOM 1787 HG23 VAL A 116 10.482 -9.459 -16.926 1.00 0.00 H +ATOM 1788 N THR A 117 6.885 -14.018 -18.179 1.00 0.00 N +ATOM 1789 CA THR A 117 5.564 -14.536 -18.647 1.00 0.00 C +ATOM 1790 C THR A 117 4.498 -14.205 -17.541 1.00 0.00 C +ATOM 1791 O THR A 117 4.903 -14.139 -16.322 1.00 0.00 O +ATOM 1792 CB THR A 117 5.576 -15.959 -19.146 1.00 0.00 C +ATOM 1793 CG2 THR A 117 6.911 -16.493 -19.594 1.00 0.00 C +ATOM 1794 OG1 THR A 117 5.135 -16.798 -18.094 1.00 0.00 O +ATOM 1795 H THR A 117 7.616 -14.700 -18.033 1.00 0.00 H +ATOM 1796 HA THR A 117 5.333 -13.866 -19.475 1.00 0.00 H +ATOM 1797 HB THR A 117 4.890 -15.985 -19.993 1.00 0.00 H +ATOM 1798 HG1 THR A 117 5.170 -17.736 -18.295 1.00 0.00 H +ATOM 1799 HG21 THR A 117 7.620 -16.228 -18.810 1.00 0.00 H +ATOM 1800 HG22 THR A 117 6.948 -17.571 -19.749 1.00 0.00 H +ATOM 1801 HG23 THR A 117 7.326 -16.027 -20.488 1.00 0.00 H +ATOM 1802 N GLY A 118 3.225 -14.220 -17.936 1.00 0.00 N +ATOM 1803 CA GLY A 118 2.065 -13.860 -17.098 1.00 0.00 C +ATOM 1804 C GLY A 118 1.790 -15.093 -16.241 1.00 0.00 C +ATOM 1805 O GLY A 118 1.509 -14.918 -15.056 1.00 0.00 O +ATOM 1806 H GLY A 118 3.061 -14.531 -18.884 1.00 0.00 H +ATOM 1807 HA2 GLY A 118 2.354 -12.988 -16.512 1.00 0.00 H +ATOM 1808 HA3 GLY A 118 1.231 -13.573 -17.739 1.00 0.00 H +ATOM 1809 N THR A 119 1.931 -16.367 -16.735 1.00 0.00 N +ATOM 1810 CA THR A 119 1.811 -17.606 -15.923 1.00 0.00 C +ATOM 1811 C THR A 119 2.988 -17.798 -14.876 1.00 0.00 C +ATOM 1812 O THR A 119 2.769 -18.377 -13.790 1.00 0.00 O +ATOM 1813 CB THR A 119 1.745 -18.932 -16.848 1.00 0.00 C +ATOM 1814 CG2 THR A 119 1.154 -20.028 -15.968 1.00 0.00 C +ATOM 1815 OG1 THR A 119 0.847 -18.698 -17.974 1.00 0.00 O +ATOM 1816 H THR A 119 2.325 -16.404 -17.664 1.00 0.00 H +ATOM 1817 HA THR A 119 0.882 -17.594 -15.353 1.00 0.00 H +ATOM 1818 HB THR A 119 2.708 -19.084 -17.335 1.00 0.00 H +ATOM 1819 HG1 THR A 119 1.202 -17.948 -18.456 1.00 0.00 H +ATOM 1820 HG21 THR A 119 0.236 -19.673 -15.499 1.00 0.00 H +ATOM 1821 HG22 THR A 119 0.801 -20.912 -16.499 1.00 0.00 H +ATOM 1822 HG23 THR A 119 1.815 -20.339 -15.159 1.00 0.00 H +ATOM 1823 N ARG A 120 4.189 -17.280 -15.191 1.00 0.00 N +ATOM 1824 CA ARG A 120 5.370 -17.236 -14.336 1.00 0.00 C +ATOM 1825 C ARG A 120 5.129 -16.152 -13.207 1.00 0.00 C +ATOM 1826 O ARG A 120 5.289 -16.355 -11.994 1.00 0.00 O +ATOM 1827 CB ARG A 120 6.733 -17.035 -15.162 1.00 0.00 C +ATOM 1828 CG ARG A 120 7.143 -18.185 -16.010 1.00 0.00 C +ATOM 1829 CD ARG A 120 8.598 -18.014 -16.582 1.00 0.00 C +ATOM 1830 NE ARG A 120 8.815 -18.909 -17.707 1.00 0.00 N +ATOM 1831 CZ ARG A 120 9.861 -18.995 -18.420 1.00 0.00 C +ATOM 1832 NH1 ARG A 120 9.996 -19.866 -19.412 1.00 0.00 N1+ +ATOM 1833 NH2 ARG A 120 10.908 -18.166 -18.277 1.00 0.00 N1+ +ATOM 1834 H ARG A 120 4.146 -16.667 -15.992 1.00 0.00 H +ATOM 1835 HA ARG A 120 5.336 -18.211 -13.850 1.00 0.00 H +ATOM 1836 HB2 ARG A 120 6.759 -16.168 -15.822 1.00 0.00 H +ATOM 1837 HB3 ARG A 120 7.468 -16.933 -14.364 1.00 0.00 H +ATOM 1838 HG2 ARG A 120 6.975 -19.056 -15.376 1.00 0.00 H +ATOM 1839 HG3 ARG A 120 6.616 -18.345 -16.951 1.00 0.00 H +ATOM 1840 HD2 ARG A 120 8.810 -16.956 -16.730 1.00 0.00 H +ATOM 1841 HD3 ARG A 120 9.339 -18.217 -15.809 1.00 0.00 H +ATOM 1842 HE ARG A 120 7.970 -19.429 -17.898 1.00 0.00 H +ATOM 1843 HH11 ARG A 120 9.373 -20.658 -19.483 1.00 0.00 H +ATOM 1844 HH12 ARG A 120 10.877 -19.919 -19.903 1.00 0.00 H +ATOM 1845 HH21 ARG A 120 10.843 -17.542 -17.486 1.00 0.00 H +ATOM 1846 HH22 ARG A 120 11.843 -18.513 -18.440 1.00 0.00 H +ATOM 1847 N ALA A 121 4.593 -14.953 -13.671 1.00 0.00 N +ATOM 1848 CA ALA A 121 4.060 -13.953 -12.771 1.00 0.00 C +ATOM 1849 C ALA A 121 2.983 -14.438 -11.830 1.00 0.00 C +ATOM 1850 O ALA A 121 3.019 -13.913 -10.713 1.00 0.00 O +ATOM 1851 CB ALA A 121 3.503 -12.787 -13.548 1.00 0.00 C +ATOM 1852 H ALA A 121 4.810 -14.734 -14.632 1.00 0.00 H +ATOM 1853 HA ALA A 121 4.948 -13.703 -12.190 1.00 0.00 H +ATOM 1854 HB1 ALA A 121 4.243 -12.568 -14.317 1.00 0.00 H +ATOM 1855 HB2 ALA A 121 2.523 -12.986 -13.982 1.00 0.00 H +ATOM 1856 HB3 ALA A 121 3.389 -11.880 -12.955 1.00 0.00 H +ATOM 1857 N ALA A 122 2.200 -15.450 -12.211 1.00 0.00 N +ATOM 1858 CA ALA A 122 1.189 -16.106 -11.352 1.00 0.00 C +ATOM 1859 C ALA A 122 1.796 -16.840 -10.179 1.00 0.00 C +ATOM 1860 O ALA A 122 1.221 -16.816 -9.081 1.00 0.00 O +ATOM 1861 CB ALA A 122 0.272 -17.016 -12.246 1.00 0.00 C +ATOM 1862 H ALA A 122 2.202 -15.673 -13.196 1.00 0.00 H +ATOM 1863 HA ALA A 122 0.624 -15.292 -10.899 1.00 0.00 H +ATOM 1864 HB1 ALA A 122 0.053 -16.521 -13.192 1.00 0.00 H +ATOM 1865 HB2 ALA A 122 0.599 -18.021 -12.515 1.00 0.00 H +ATOM 1866 HB3 ALA A 122 -0.648 -17.215 -11.697 1.00 0.00 H +ATOM 1867 N GLY A 123 3.031 -17.327 -10.334 1.00 0.00 N +ATOM 1868 CA GLY A 123 3.646 -17.934 -9.147 1.00 0.00 C +ATOM 1869 C GLY A 123 4.163 -16.795 -8.269 1.00 0.00 C +ATOM 1870 O GLY A 123 3.992 -16.867 -7.027 1.00 0.00 O +ATOM 1871 H GLY A 123 3.505 -17.199 -11.216 1.00 0.00 H +ATOM 1872 HA2 GLY A 123 2.938 -18.595 -8.646 1.00 0.00 H +ATOM 1873 HA3 GLY A 123 4.541 -18.521 -9.352 1.00 0.00 H +ATOM 1874 N ILE A 124 4.687 -15.720 -8.938 1.00 0.00 N +ATOM 1875 CA ILE A 124 5.333 -14.611 -8.207 1.00 0.00 C +ATOM 1876 C ILE A 124 4.404 -13.755 -7.390 1.00 0.00 C +ATOM 1877 O ILE A 124 4.689 -13.444 -6.250 1.00 0.00 O +ATOM 1878 CB ILE A 124 6.067 -13.725 -9.189 1.00 0.00 C +ATOM 1879 CG1 ILE A 124 7.223 -14.478 -9.884 1.00 0.00 C +ATOM 1880 CG2 ILE A 124 6.627 -12.466 -8.503 1.00 0.00 C +ATOM 1881 CD1 ILE A 124 7.958 -13.671 -10.937 1.00 0.00 C +ATOM 1882 H ILE A 124 4.548 -15.593 -9.930 1.00 0.00 H +ATOM 1883 HA ILE A 124 6.104 -15.024 -7.556 1.00 0.00 H +ATOM 1884 HB ILE A 124 5.442 -13.409 -10.024 1.00 0.00 H +ATOM 1885 HG12 ILE A 124 7.973 -14.799 -9.161 1.00 0.00 H +ATOM 1886 HG13 ILE A 124 6.947 -15.398 -10.398 1.00 0.00 H +ATOM 1887 HG21 ILE A 124 7.247 -11.864 -9.167 1.00 0.00 H +ATOM 1888 HG22 ILE A 124 5.844 -11.828 -8.091 1.00 0.00 H +ATOM 1889 HG23 ILE A 124 7.242 -12.742 -7.646 1.00 0.00 H +ATOM 1890 HD11 ILE A 124 7.258 -13.187 -11.619 1.00 0.00 H +ATOM 1891 HD12 ILE A 124 8.383 -12.772 -10.491 1.00 0.00 H +ATOM 1892 HD13 ILE A 124 8.746 -14.151 -11.518 1.00 0.00 H +ATOM 1893 N ILE A 125 3.214 -13.480 -7.933 1.00 0.00 N +ATOM 1894 CA ILE A 125 2.079 -12.835 -7.166 1.00 0.00 C +ATOM 1895 C ILE A 125 1.654 -13.704 -5.986 1.00 0.00 C +ATOM 1896 O ILE A 125 1.449 -13.121 -4.906 1.00 0.00 O +ATOM 1897 CB ILE A 125 0.894 -12.537 -8.169 1.00 0.00 C +ATOM 1898 CG1 ILE A 125 1.266 -11.338 -9.154 1.00 0.00 C +ATOM 1899 CG2 ILE A 125 -0.430 -12.244 -7.473 1.00 0.00 C +ATOM 1900 CD1 ILE A 125 0.454 -11.354 -10.486 1.00 0.00 C +ATOM 1901 H ILE A 125 3.098 -13.685 -8.915 1.00 0.00 H +ATOM 1902 HA ILE A 125 2.494 -11.892 -6.809 1.00 0.00 H +ATOM 1903 HB ILE A 125 0.617 -13.402 -8.771 1.00 0.00 H +ATOM 1904 HG12 ILE A 125 1.141 -10.345 -8.723 1.00 0.00 H +ATOM 1905 HG13 ILE A 125 2.320 -11.297 -9.432 1.00 0.00 H +ATOM 1906 HG21 ILE A 125 -1.216 -12.266 -8.228 1.00 0.00 H +ATOM 1907 HG22 ILE A 125 -0.838 -12.889 -6.694 1.00 0.00 H +ATOM 1908 HG23 ILE A 125 -0.355 -11.240 -7.055 1.00 0.00 H +ATOM 1909 HD11 ILE A 125 1.125 -11.438 -11.342 1.00 0.00 H +ATOM 1910 HD12 ILE A 125 -0.393 -12.039 -10.460 1.00 0.00 H +ATOM 1911 HD13 ILE A 125 0.005 -10.372 -10.629 1.00 0.00 H +ATOM 1912 N ALA A 126 1.588 -15.094 -6.051 1.00 0.00 N +ATOM 1913 CA ALA A 126 1.411 -15.980 -4.874 1.00 0.00 C +ATOM 1914 C ALA A 126 2.478 -15.856 -3.818 1.00 0.00 C +ATOM 1915 O ALA A 126 2.171 -15.765 -2.629 1.00 0.00 O +ATOM 1916 CB ALA A 126 0.924 -17.471 -5.194 1.00 0.00 C +ATOM 1917 H ALA A 126 1.930 -15.523 -6.899 1.00 0.00 H +ATOM 1918 HA ALA A 126 0.645 -15.514 -4.254 1.00 0.00 H +ATOM 1919 HB1 ALA A 126 0.043 -17.639 -4.575 1.00 0.00 H +ATOM 1920 HB2 ALA A 126 0.916 -17.624 -6.273 1.00 0.00 H +ATOM 1921 HB3 ALA A 126 1.727 -18.114 -4.833 1.00 0.00 H +ATOM 1922 N ILE A 127 3.747 -15.944 -4.295 1.00 0.00 N +ATOM 1923 CA ILE A 127 4.992 -15.809 -3.524 1.00 0.00 C +ATOM 1924 C ILE A 127 4.924 -14.457 -2.713 1.00 0.00 C +ATOM 1925 O ILE A 127 5.137 -14.449 -1.497 1.00 0.00 O +ATOM 1926 CB ILE A 127 6.227 -15.734 -4.504 1.00 0.00 C +ATOM 1927 CG1 ILE A 127 6.588 -17.173 -4.993 1.00 0.00 C +ATOM 1928 CG2 ILE A 127 7.573 -15.106 -3.901 1.00 0.00 C +ATOM 1929 CD1 ILE A 127 7.588 -17.219 -6.081 1.00 0.00 C +ATOM 1930 H ILE A 127 3.958 -16.100 -5.271 1.00 0.00 H +ATOM 1931 HA ILE A 127 5.162 -16.665 -2.872 1.00 0.00 H +ATOM 1932 HB ILE A 127 6.040 -15.153 -5.407 1.00 0.00 H +ATOM 1933 HG12 ILE A 127 6.964 -17.655 -4.090 1.00 0.00 H +ATOM 1934 HG13 ILE A 127 5.734 -17.792 -5.265 1.00 0.00 H +ATOM 1935 HG21 ILE A 127 7.418 -14.050 -3.679 1.00 0.00 H +ATOM 1936 HG22 ILE A 127 7.932 -15.536 -2.966 1.00 0.00 H +ATOM 1937 HG23 ILE A 127 8.438 -15.027 -4.559 1.00 0.00 H +ATOM 1938 HD11 ILE A 127 8.605 -17.296 -5.697 1.00 0.00 H +ATOM 1939 HD12 ILE A 127 7.462 -18.131 -6.664 1.00 0.00 H +ATOM 1940 HD13 ILE A 127 7.614 -16.383 -6.780 1.00 0.00 H +ATOM 1941 N CYS A 128 4.643 -13.327 -3.397 1.00 0.00 N +ATOM 1942 CA CYS A 128 4.350 -11.994 -2.774 1.00 0.00 C +ATOM 1943 C CYS A 128 3.290 -11.964 -1.753 1.00 0.00 C +ATOM 1944 O CYS A 128 3.486 -11.424 -0.647 1.00 0.00 O +ATOM 1945 CB CYS A 128 4.103 -10.984 -3.983 1.00 0.00 C +ATOM 1946 SG CYS A 128 5.628 -10.394 -4.717 1.00 0.00 S +ATOM 1947 H CYS A 128 4.596 -13.454 -4.398 1.00 0.00 H +ATOM 1948 HA CYS A 128 5.294 -11.760 -2.283 1.00 0.00 H +ATOM 1949 HB2 CYS A 128 3.409 -11.516 -4.633 1.00 0.00 H +ATOM 1950 HB3 CYS A 128 3.690 -10.054 -3.594 1.00 0.00 H +ATOM 1951 HG CYS A 128 5.561 -11.257 -5.735 1.00 0.00 H +ATOM 1952 N TRP A 129 2.115 -12.519 -2.054 1.00 0.00 N +ATOM 1953 CA TRP A 129 1.012 -12.560 -1.114 1.00 0.00 C +ATOM 1954 C TRP A 129 1.309 -13.435 0.159 1.00 0.00 C +ATOM 1955 O TRP A 129 0.941 -12.987 1.231 1.00 0.00 O +ATOM 1956 CB TRP A 129 -0.364 -13.000 -1.705 1.00 0.00 C +ATOM 1957 CG TRP A 129 -1.252 -11.867 -2.240 1.00 0.00 C +ATOM 1958 CD1 TRP A 129 -1.572 -11.677 -3.533 1.00 0.00 C +ATOM 1959 CD2 TRP A 129 -1.920 -10.829 -1.493 1.00 0.00 C +ATOM 1960 CE2 TRP A 129 -2.593 -9.975 -2.398 1.00 0.00 C +ATOM 1961 CE3 TRP A 129 -2.044 -10.478 -0.103 1.00 0.00 C +ATOM 1962 NE1 TRP A 129 -2.202 -10.446 -3.686 1.00 0.00 N +ATOM 1963 CZ2 TRP A 129 -3.378 -8.875 -1.976 1.00 0.00 C +ATOM 1964 CZ3 TRP A 129 -2.889 -9.405 0.375 1.00 0.00 C +ATOM 1965 CH2 TRP A 129 -3.550 -8.622 -0.602 1.00 0.00 C +ATOM 1966 H TRP A 129 1.888 -12.805 -2.996 1.00 0.00 H +ATOM 1967 HA TRP A 129 0.887 -11.540 -0.750 1.00 0.00 H +ATOM 1968 HB2 TRP A 129 -0.338 -13.848 -2.390 1.00 0.00 H +ATOM 1969 HB3 TRP A 129 -0.999 -13.275 -0.862 1.00 0.00 H +ATOM 1970 HD1 TRP A 129 -1.103 -12.226 -4.336 1.00 0.00 H +ATOM 1971 HE1 TRP A 129 -2.246 -9.992 -4.587 1.00 0.00 H +ATOM 1972 HE3 TRP A 129 -1.543 -11.043 0.668 1.00 0.00 H +ATOM 1973 HZ2 TRP A 129 -3.785 -8.251 -2.758 1.00 0.00 H +ATOM 1974 HZ3 TRP A 129 -3.136 -9.242 1.414 1.00 0.00 H +ATOM 1975 HH2 TRP A 129 -4.214 -7.817 -0.326 1.00 0.00 H +ATOM 1976 N VAL A 130 1.971 -14.557 0.033 1.00 0.00 N +ATOM 1977 CA VAL A 130 2.326 -15.308 1.275 1.00 0.00 C +ATOM 1978 C VAL A 130 3.323 -14.529 2.135 1.00 0.00 C +ATOM 1979 O VAL A 130 3.023 -14.329 3.264 1.00 0.00 O +ATOM 1980 CB VAL A 130 2.869 -16.741 0.932 1.00 0.00 C +ATOM 1981 CG1 VAL A 130 4.184 -16.984 0.189 1.00 0.00 C +ATOM 1982 CG2 VAL A 130 2.629 -17.664 2.201 1.00 0.00 C +ATOM 1983 H VAL A 130 2.301 -14.876 -0.867 1.00 0.00 H +ATOM 1984 HA VAL A 130 1.427 -15.363 1.888 1.00 0.00 H +ATOM 1985 HB VAL A 130 2.113 -17.013 0.196 1.00 0.00 H +ATOM 1986 HG11 VAL A 130 4.992 -16.288 0.415 1.00 0.00 H +ATOM 1987 HG12 VAL A 130 4.592 -17.994 0.234 1.00 0.00 H +ATOM 1988 HG13 VAL A 130 3.916 -16.654 -0.815 1.00 0.00 H +ATOM 1989 HG21 VAL A 130 1.602 -17.820 2.533 1.00 0.00 H +ATOM 1990 HG22 VAL A 130 2.980 -18.679 2.013 1.00 0.00 H +ATOM 1991 HG23 VAL A 130 3.151 -17.401 3.121 1.00 0.00 H +ATOM 1992 N LEU A 131 4.363 -13.898 1.550 1.00 0.00 N +ATOM 1993 CA LEU A 131 5.318 -13.110 2.312 1.00 0.00 C +ATOM 1994 C LEU A 131 4.753 -11.909 3.043 1.00 0.00 C +ATOM 1995 O LEU A 131 5.193 -11.638 4.133 1.00 0.00 O +ATOM 1996 CB LEU A 131 6.275 -12.565 1.241 1.00 0.00 C +ATOM 1997 CG LEU A 131 7.579 -13.529 1.099 1.00 0.00 C +ATOM 1998 CD1 LEU A 131 8.362 -12.954 -0.236 1.00 0.00 C +ATOM 1999 CD2 LEU A 131 8.516 -13.525 2.288 1.00 0.00 C +ATOM 2000 H LEU A 131 4.520 -14.106 0.574 1.00 0.00 H +ATOM 2001 HA LEU A 131 5.833 -13.812 2.969 1.00 0.00 H +ATOM 2002 HB2 LEU A 131 5.668 -12.364 0.358 1.00 0.00 H +ATOM 2003 HB3 LEU A 131 6.712 -11.635 1.603 1.00 0.00 H +ATOM 2004 HG LEU A 131 7.314 -14.536 0.778 1.00 0.00 H +ATOM 2005 HD11 LEU A 131 9.430 -12.796 -0.086 1.00 0.00 H +ATOM 2006 HD12 LEU A 131 8.268 -13.726 -1.000 1.00 0.00 H +ATOM 2007 HD13 LEU A 131 7.833 -12.068 -0.586 1.00 0.00 H +ATOM 2008 HD21 LEU A 131 9.030 -12.564 2.255 1.00 0.00 H +ATOM 2009 HD22 LEU A 131 8.107 -13.466 3.297 1.00 0.00 H +ATOM 2010 HD23 LEU A 131 9.213 -14.363 2.268 1.00 0.00 H +ATOM 2011 N SER A 132 3.729 -11.203 2.376 1.00 0.00 N +ATOM 2012 CA SER A 132 2.913 -10.121 2.943 1.00 0.00 C +ATOM 2013 C SER A 132 2.199 -10.617 4.167 1.00 0.00 C +ATOM 2014 O SER A 132 2.244 -9.975 5.195 1.00 0.00 O +ATOM 2015 CB SER A 132 1.835 -9.568 1.984 1.00 0.00 C +ATOM 2016 OG SER A 132 2.548 -9.249 0.812 1.00 0.00 O +ATOM 2017 H SER A 132 3.373 -11.561 1.501 1.00 0.00 H +ATOM 2018 HA SER A 132 3.441 -9.262 3.359 1.00 0.00 H +ATOM 2019 HB2 SER A 132 1.080 -10.272 1.633 1.00 0.00 H +ATOM 2020 HB3 SER A 132 1.259 -8.721 2.357 1.00 0.00 H +ATOM 2021 HG SER A 132 2.828 -10.068 0.397 1.00 0.00 H +ATOM 2022 N PHE A 133 1.523 -11.788 4.087 1.00 0.00 N +ATOM 2023 CA PHE A 133 0.899 -12.488 5.194 1.00 0.00 C +ATOM 2024 C PHE A 133 1.834 -13.032 6.337 1.00 0.00 C +ATOM 2025 O PHE A 133 1.537 -12.772 7.489 1.00 0.00 O +ATOM 2026 CB PHE A 133 0.038 -13.782 4.701 1.00 0.00 C +ATOM 2027 CG PHE A 133 -1.401 -13.403 4.379 1.00 0.00 C +ATOM 2028 CD1 PHE A 133 -2.355 -13.303 5.452 1.00 0.00 C +ATOM 2029 CD2 PHE A 133 -1.770 -13.004 3.089 1.00 0.00 C +ATOM 2030 CE1 PHE A 133 -3.712 -12.998 5.166 1.00 0.00 C +ATOM 2031 CE2 PHE A 133 -3.124 -12.612 2.857 1.00 0.00 C +ATOM 2032 CZ PHE A 133 -4.031 -12.567 3.916 1.00 0.00 C +ATOM 2033 H PHE A 133 1.380 -12.295 3.225 1.00 0.00 H +ATOM 2034 HA PHE A 133 0.274 -11.770 5.726 1.00 0.00 H +ATOM 2035 HB2 PHE A 133 0.521 -14.258 3.847 1.00 0.00 H +ATOM 2036 HB3 PHE A 133 -0.145 -14.503 5.498 1.00 0.00 H +ATOM 2037 HD1 PHE A 133 -1.986 -13.438 6.458 1.00 0.00 H +ATOM 2038 HD2 PHE A 133 -1.088 -12.808 2.275 1.00 0.00 H +ATOM 2039 HE1 PHE A 133 -4.424 -12.826 5.959 1.00 0.00 H +ATOM 2040 HE2 PHE A 133 -3.407 -12.157 1.919 1.00 0.00 H +ATOM 2041 HZ PHE A 133 -4.969 -12.056 3.753 1.00 0.00 H +ATOM 2042 N ALA A 134 3.016 -13.539 5.981 1.00 0.00 N +ATOM 2043 CA ALA A 134 4.112 -13.890 7.016 1.00 0.00 C +ATOM 2044 C ALA A 134 4.495 -12.620 7.772 1.00 0.00 C +ATOM 2045 O ALA A 134 4.457 -12.645 8.972 1.00 0.00 O +ATOM 2046 CB ALA A 134 5.428 -14.487 6.344 1.00 0.00 C +ATOM 2047 H ALA A 134 3.287 -13.587 5.009 1.00 0.00 H +ATOM 2048 HA ALA A 134 3.801 -14.702 7.674 1.00 0.00 H +ATOM 2049 HB1 ALA A 134 5.336 -15.529 6.036 1.00 0.00 H +ATOM 2050 HB2 ALA A 134 5.600 -13.812 5.505 1.00 0.00 H +ATOM 2051 HB3 ALA A 134 6.298 -14.380 6.992 1.00 0.00 H +ATOM 2052 N ILE A 135 4.933 -11.591 7.027 1.00 0.00 N +ATOM 2053 CA ILE A 135 5.441 -10.352 7.457 1.00 0.00 C +ATOM 2054 C ILE A 135 4.385 -9.533 8.229 1.00 0.00 C +ATOM 2055 O ILE A 135 4.705 -8.936 9.289 1.00 0.00 O +ATOM 2056 CB ILE A 135 6.070 -9.594 6.282 1.00 0.00 C +ATOM 2057 CG1 ILE A 135 7.332 -10.288 5.772 1.00 0.00 C +ATOM 2058 CG2 ILE A 135 6.407 -8.099 6.636 1.00 0.00 C +ATOM 2059 CD1 ILE A 135 7.670 -9.642 4.363 1.00 0.00 C +ATOM 2060 H ILE A 135 4.815 -11.706 6.030 1.00 0.00 H +ATOM 2061 HA ILE A 135 6.242 -10.580 8.161 1.00 0.00 H +ATOM 2062 HB ILE A 135 5.272 -9.575 5.540 1.00 0.00 H +ATOM 2063 HG12 ILE A 135 8.165 -10.128 6.457 1.00 0.00 H +ATOM 2064 HG13 ILE A 135 7.156 -11.359 5.667 1.00 0.00 H +ATOM 2065 HG21 ILE A 135 6.720 -7.499 5.782 1.00 0.00 H +ATOM 2066 HG22 ILE A 135 5.532 -7.542 6.969 1.00 0.00 H +ATOM 2067 HG23 ILE A 135 7.133 -7.923 7.431 1.00 0.00 H +ATOM 2068 HD11 ILE A 135 6.982 -10.069 3.634 1.00 0.00 H +ATOM 2069 HD12 ILE A 135 7.585 -8.555 4.389 1.00 0.00 H +ATOM 2070 HD13 ILE A 135 8.644 -10.037 4.076 1.00 0.00 H +ATOM 2071 N GLY A 136 3.177 -9.500 7.731 1.00 0.00 N +ATOM 2072 CA GLY A 136 2.140 -8.621 8.292 1.00 0.00 C +ATOM 2073 C GLY A 136 1.374 -9.287 9.430 1.00 0.00 C +ATOM 2074 O GLY A 136 0.534 -8.658 10.015 1.00 0.00 O +ATOM 2075 H GLY A 136 2.955 -9.852 6.811 1.00 0.00 H +ATOM 2076 HA2 GLY A 136 2.561 -7.753 8.800 1.00 0.00 H +ATOM 2077 HA3 GLY A 136 1.505 -8.270 7.479 1.00 0.00 H +ATOM 2078 N LEU A 137 1.502 -10.585 9.638 1.00 0.00 N +ATOM 2079 CA LEU A 137 0.871 -11.268 10.787 1.00 0.00 C +ATOM 2080 C LEU A 137 1.906 -11.998 11.627 1.00 0.00 C +ATOM 2081 O LEU A 137 1.625 -12.937 12.410 1.00 0.00 O +ATOM 2082 CB LEU A 137 -0.231 -12.316 10.333 1.00 0.00 C +ATOM 2083 CG LEU A 137 -1.459 -11.711 9.751 1.00 0.00 C +ATOM 2084 CD1 LEU A 137 -2.368 -12.868 9.187 1.00 0.00 C +ATOM 2085 CD2 LEU A 137 -2.264 -10.817 10.672 1.00 0.00 C +ATOM 2086 H LEU A 137 2.085 -11.241 9.136 1.00 0.00 H +ATOM 2087 HA LEU A 137 0.438 -10.536 11.469 1.00 0.00 H +ATOM 2088 HB2 LEU A 137 0.190 -13.031 9.627 1.00 0.00 H +ATOM 2089 HB3 LEU A 137 -0.455 -12.865 11.248 1.00 0.00 H +ATOM 2090 HG LEU A 137 -1.292 -11.030 8.916 1.00 0.00 H +ATOM 2091 HD11 LEU A 137 -1.741 -13.718 8.920 1.00 0.00 H +ATOM 2092 HD12 LEU A 137 -3.236 -13.186 9.765 1.00 0.00 H +ATOM 2093 HD13 LEU A 137 -2.811 -12.517 8.254 1.00 0.00 H +ATOM 2094 HD21 LEU A 137 -1.833 -10.754 11.671 1.00 0.00 H +ATOM 2095 HD22 LEU A 137 -2.294 -9.785 10.321 1.00 0.00 H +ATOM 2096 HD23 LEU A 137 -3.250 -11.241 10.865 1.00 0.00 H +ATOM 2097 N THR A 138 3.228 -11.742 11.396 1.00 0.00 N +ATOM 2098 CA THR A 138 4.369 -12.138 12.312 1.00 0.00 C +ATOM 2099 C THR A 138 4.072 -12.140 13.846 1.00 0.00 C +ATOM 2100 O THR A 138 4.417 -13.136 14.529 1.00 0.00 O +ATOM 2101 CB THR A 138 5.645 -11.248 12.031 1.00 0.00 C +ATOM 2102 CG2 THR A 138 6.668 -11.035 13.134 1.00 0.00 C +ATOM 2103 OG1 THR A 138 6.343 -11.543 10.851 1.00 0.00 O +ATOM 2104 H THR A 138 3.446 -11.137 10.617 1.00 0.00 H +ATOM 2105 HA THR A 138 4.729 -13.156 12.161 1.00 0.00 H +ATOM 2106 HB THR A 138 5.320 -10.248 11.744 1.00 0.00 H +ATOM 2107 HG1 THR A 138 5.822 -12.159 10.331 1.00 0.00 H +ATOM 2108 HG21 THR A 138 7.054 -11.991 13.489 1.00 0.00 H +ATOM 2109 HG22 THR A 138 7.579 -10.570 12.757 1.00 0.00 H +ATOM 2110 HG23 THR A 138 6.260 -10.579 14.036 1.00 0.00 H +ATOM 2111 N PRO A 139 3.382 -11.116 14.380 1.00 0.00 N +ATOM 2112 CA PRO A 139 3.069 -11.087 15.870 1.00 0.00 C +ATOM 2113 C PRO A 139 2.213 -12.311 16.369 1.00 0.00 C +ATOM 2114 O PRO A 139 2.425 -12.816 17.482 1.00 0.00 O +ATOM 2115 CB PRO A 139 2.203 -9.817 16.048 1.00 0.00 C +ATOM 2116 CG PRO A 139 2.878 -8.893 15.068 1.00 0.00 C +ATOM 2117 CD PRO A 139 3.185 -9.776 13.818 1.00 0.00 C +ATOM 2118 HA PRO A 139 4.031 -10.956 16.366 1.00 0.00 H +ATOM 2119 HB2 PRO A 139 1.143 -9.943 15.826 1.00 0.00 H +ATOM 2120 HB3 PRO A 139 2.106 -9.479 17.079 1.00 0.00 H +ATOM 2121 HG2 PRO A 139 2.259 -8.029 14.827 1.00 0.00 H +ATOM 2122 HG3 PRO A 139 3.746 -8.514 15.608 1.00 0.00 H +ATOM 2123 HD2 PRO A 139 2.316 -9.802 13.159 1.00 0.00 H +ATOM 2124 HD3 PRO A 139 3.957 -9.400 13.147 1.00 0.00 H +ATOM 2125 N MET A 140 1.307 -12.721 15.525 1.00 0.00 N +ATOM 2126 CA MET A 140 0.534 -13.978 15.716 1.00 0.00 C +ATOM 2127 C MET A 140 1.373 -15.280 15.799 1.00 0.00 C +ATOM 2128 O MET A 140 0.857 -16.328 16.318 1.00 0.00 O +ATOM 2129 CB MET A 140 -0.680 -14.144 14.812 1.00 0.00 C +ATOM 2130 CG MET A 140 -1.808 -13.084 14.996 1.00 0.00 C +ATOM 2131 SD MET A 140 -2.788 -12.674 13.489 1.00 0.00 S +ATOM 2132 CE MET A 140 -3.716 -14.202 13.352 1.00 0.00 C +ATOM 2133 H MET A 140 1.342 -12.444 14.555 1.00 0.00 H +ATOM 2134 HA MET A 140 -0.025 -13.926 16.650 1.00 0.00 H +ATOM 2135 HB2 MET A 140 -0.443 -14.126 13.749 1.00 0.00 H +ATOM 2136 HB3 MET A 140 -1.093 -15.144 14.945 1.00 0.00 H +ATOM 2137 HG2 MET A 140 -2.615 -13.398 15.659 1.00 0.00 H +ATOM 2138 HG3 MET A 140 -1.284 -12.162 15.247 1.00 0.00 H +ATOM 2139 HE1 MET A 140 -4.101 -14.378 14.356 1.00 0.00 H +ATOM 2140 HE2 MET A 140 -4.474 -14.161 12.569 1.00 0.00 H +ATOM 2141 HE3 MET A 140 -3.115 -15.056 13.040 1.00 0.00 H +ATOM 2142 N LEU A 141 2.624 -15.278 15.285 1.00 0.00 N +ATOM 2143 CA LEU A 141 3.585 -16.395 15.332 1.00 0.00 C +ATOM 2144 C LEU A 141 4.623 -16.024 16.445 1.00 0.00 C +ATOM 2145 O LEU A 141 5.781 -16.083 16.084 1.00 0.00 O +ATOM 2146 CB LEU A 141 4.144 -16.595 13.862 1.00 0.00 C +ATOM 2147 CG LEU A 141 3.023 -16.736 12.752 1.00 0.00 C +ATOM 2148 CD1 LEU A 141 3.553 -16.539 11.421 1.00 0.00 C +ATOM 2149 CD2 LEU A 141 2.323 -18.029 12.902 1.00 0.00 C +ATOM 2150 H LEU A 141 2.952 -14.445 14.817 1.00 0.00 H +ATOM 2151 HA LEU A 141 3.065 -17.328 15.552 1.00 0.00 H +ATOM 2152 HB2 LEU A 141 4.823 -15.762 13.682 1.00 0.00 H +ATOM 2153 HB3 LEU A 141 4.825 -17.444 13.808 1.00 0.00 H +ATOM 2154 HG LEU A 141 2.261 -15.975 12.918 1.00 0.00 H +ATOM 2155 HD11 LEU A 141 3.698 -15.478 11.221 1.00 0.00 H +ATOM 2156 HD12 LEU A 141 4.555 -16.921 11.226 1.00 0.00 H +ATOM 2157 HD13 LEU A 141 2.801 -16.863 10.702 1.00 0.00 H +ATOM 2158 HD21 LEU A 141 2.507 -18.515 13.861 1.00 0.00 H +ATOM 2159 HD22 LEU A 141 1.252 -17.868 12.777 1.00 0.00 H +ATOM 2160 HD23 LEU A 141 2.604 -18.753 12.138 1.00 0.00 H +ATOM 2161 N GLY A 142 4.231 -15.839 17.722 1.00 0.00 N +ATOM 2162 CA GLY A 142 4.927 -15.802 18.987 1.00 0.00 C +ATOM 2163 C GLY A 142 5.935 -14.641 19.056 1.00 0.00 C +ATOM 2164 O GLY A 142 7.086 -14.844 19.439 1.00 0.00 O +ATOM 2165 H GLY A 142 3.243 -16.021 17.826 1.00 0.00 H +ATOM 2166 HA2 GLY A 142 4.223 -15.513 19.768 1.00 0.00 H +ATOM 2167 HA3 GLY A 142 5.363 -16.787 19.154 1.00 0.00 H +ATOM 2168 N TRP A 143 5.548 -13.491 18.499 1.00 0.00 N +ATOM 2169 CA TRP A 143 6.260 -12.214 18.726 1.00 0.00 C +ATOM 2170 C TRP A 143 5.180 -11.264 19.003 1.00 0.00 C +ATOM 2171 O TRP A 143 4.998 -10.319 18.289 1.00 0.00 O +ATOM 2172 CB TRP A 143 7.168 -11.981 17.500 1.00 0.00 C +ATOM 2173 CG TRP A 143 8.101 -10.779 17.514 1.00 0.00 C +ATOM 2174 CD1 TRP A 143 8.241 -9.849 18.491 1.00 0.00 C +ATOM 2175 CD2 TRP A 143 9.032 -10.345 16.426 1.00 0.00 C +ATOM 2176 CE2 TRP A 143 9.573 -9.132 16.799 1.00 0.00 C +ATOM 2177 CE3 TRP A 143 9.411 -10.900 15.207 1.00 0.00 C +ATOM 2178 NE1 TRP A 143 9.079 -8.881 18.054 1.00 0.00 N +ATOM 2179 CZ2 TRP A 143 10.540 -8.494 15.976 1.00 0.00 C +ATOM 2180 CZ3 TRP A 143 10.306 -10.234 14.320 1.00 0.00 C +ATOM 2181 CH2 TRP A 143 10.900 -9.033 14.742 1.00 0.00 C +ATOM 2182 H TRP A 143 4.625 -13.469 18.091 1.00 0.00 H +ATOM 2183 HA TRP A 143 6.927 -12.218 19.588 1.00 0.00 H +ATOM 2184 HB2 TRP A 143 7.749 -12.892 17.358 1.00 0.00 H +ATOM 2185 HB3 TRP A 143 6.542 -11.977 16.608 1.00 0.00 H +ATOM 2186 HD1 TRP A 143 7.761 -9.875 19.458 1.00 0.00 H +ATOM 2187 HE1 TRP A 143 9.306 -8.021 18.534 1.00 0.00 H +ATOM 2188 HE3 TRP A 143 9.085 -11.875 14.876 1.00 0.00 H +ATOM 2189 HZ2 TRP A 143 11.068 -7.584 16.217 1.00 0.00 H +ATOM 2190 HZ3 TRP A 143 10.558 -10.734 13.396 1.00 0.00 H +ATOM 2191 HH2 TRP A 143 11.651 -8.579 14.113 1.00 0.00 H +ATOM 2192 N ASN A 144 4.541 -11.329 20.181 1.00 0.00 N +ATOM 2193 CA ASN A 144 3.440 -10.503 20.782 1.00 0.00 C +ATOM 2194 C ASN A 144 3.749 -10.096 22.173 1.00 0.00 C +ATOM 2195 O ASN A 144 4.726 -10.583 22.778 1.00 0.00 O +ATOM 2196 CB ASN A 144 2.122 -11.336 20.667 1.00 0.00 C +ATOM 2197 CG ASN A 144 2.168 -12.680 21.356 1.00 0.00 C +ATOM 2198 ND2 ASN A 144 2.106 -13.798 20.583 1.00 0.00 N +ATOM 2199 OD1 ASN A 144 2.253 -12.788 22.566 1.00 0.00 O +ATOM 2200 H ASN A 144 5.007 -11.969 20.807 1.00 0.00 H +ATOM 2201 HA ASN A 144 3.440 -9.598 20.174 1.00 0.00 H +ATOM 2202 HB2 ASN A 144 1.308 -10.733 21.070 1.00 0.00 H +ATOM 2203 HB3 ASN A 144 2.005 -11.548 19.604 1.00 0.00 H +ATOM 2204 HD21 ASN A 144 1.897 -13.804 19.595 1.00 0.00 H +ATOM 2205 HD22 ASN A 144 2.174 -14.758 20.888 1.00 0.00 H +ATOM 2206 N ASN A 145 2.889 -9.204 22.662 1.00 0.00 N +ATOM 2207 CA ASN A 145 3.041 -8.672 24.042 1.00 0.00 C +ATOM 2208 C ASN A 145 2.150 -9.437 25.039 1.00 0.00 C +ATOM 2209 O ASN A 145 2.146 -9.098 26.235 1.00 0.00 O +ATOM 2210 CB ASN A 145 2.670 -7.166 24.028 1.00 0.00 C +ATOM 2211 CG ASN A 145 3.697 -6.313 23.320 1.00 0.00 C +ATOM 2212 ND2 ASN A 145 3.153 -5.208 22.873 1.00 0.00 N +ATOM 2213 OD1 ASN A 145 4.912 -6.651 23.257 1.00 0.00 O +ATOM 2214 H ASN A 145 2.048 -8.888 22.199 1.00 0.00 H +ATOM 2215 HA ASN A 145 4.100 -8.733 24.293 1.00 0.00 H +ATOM 2216 HB2 ASN A 145 1.679 -7.021 23.600 1.00 0.00 H +ATOM 2217 HB3 ASN A 145 2.668 -6.769 25.043 1.00 0.00 H +ATOM 2218 HD21 ASN A 145 2.196 -5.002 23.121 1.00 0.00 H +ATOM 2219 HD22 ASN A 145 3.686 -4.647 22.223 1.00 0.00 H +ATOM 2220 N CYS A 146 1.325 -10.393 24.532 1.00 0.00 N +ATOM 2221 CA CYS A 146 0.222 -10.909 25.340 1.00 0.00 C +ATOM 2222 C CYS A 146 0.522 -11.956 26.367 1.00 0.00 C +ATOM 2223 O CYS A 146 -0.409 -12.491 26.937 1.00 0.00 O +ATOM 2224 CB CYS A 146 -0.833 -11.471 24.375 1.00 0.00 C +ATOM 2225 SG CYS A 146 -1.545 -10.073 23.454 1.00 0.00 S +ATOM 2226 H CYS A 146 1.249 -10.642 23.557 1.00 0.00 H +ATOM 2227 HA CYS A 146 -0.175 -10.101 25.954 1.00 0.00 H +ATOM 2228 HB2 CYS A 146 -0.404 -12.133 23.623 1.00 0.00 H +ATOM 2229 HB3 CYS A 146 -1.660 -12.076 24.746 1.00 0.00 H +ATOM 2230 N GLY A 147 1.788 -12.159 26.707 1.00 0.00 N +ATOM 2231 CA GLY A 147 2.192 -12.844 27.930 1.00 0.00 C +ATOM 2232 C GLY A 147 2.087 -11.836 29.071 1.00 0.00 C +ATOM 2233 O GLY A 147 1.855 -12.264 30.185 1.00 0.00 O +ATOM 2234 H GLY A 147 2.558 -11.721 26.221 1.00 0.00 H +ATOM 2235 HA2 GLY A 147 1.559 -13.714 28.101 1.00 0.00 H +ATOM 2236 HA3 GLY A 147 3.211 -13.209 27.803 1.00 0.00 H +ATOM 2237 N GLN A 148 2.138 -10.518 28.841 1.00 0.00 N +ATOM 2238 CA GLN A 148 1.891 -9.439 29.822 1.00 0.00 C +ATOM 2239 C GLN A 148 0.653 -8.574 29.372 1.00 0.00 C +ATOM 2240 O GLN A 148 0.776 -7.477 28.800 1.00 0.00 O +ATOM 2241 CB GLN A 148 3.199 -8.575 30.028 1.00 0.00 C +ATOM 2242 CG GLN A 148 4.294 -9.109 31.011 1.00 0.00 C +ATOM 2243 CD GLN A 148 5.569 -8.188 31.040 1.00 0.00 C +ATOM 2244 NE2 GLN A 148 5.565 -7.116 31.839 1.00 0.00 N +ATOM 2245 OE1 GLN A 148 6.645 -8.463 30.499 1.00 0.00 O +ATOM 2246 H GLN A 148 2.117 -10.177 27.890 1.00 0.00 H +ATOM 2247 HA GLN A 148 1.500 -9.755 30.789 1.00 0.00 H +ATOM 2248 HB2 GLN A 148 3.686 -8.432 29.063 1.00 0.00 H +ATOM 2249 HB3 GLN A 148 2.841 -7.610 30.386 1.00 0.00 H +ATOM 2250 HG2 GLN A 148 3.891 -9.222 32.017 1.00 0.00 H +ATOM 2251 HG3 GLN A 148 4.553 -10.132 30.738 1.00 0.00 H +ATOM 2252 HE21 GLN A 148 4.777 -6.867 32.420 1.00 0.00 H +ATOM 2253 HE22 GLN A 148 6.408 -6.566 31.922 1.00 0.00 H +ATOM 2254 N PRO A 149 -0.547 -9.185 29.448 1.00 0.00 N +ATOM 2255 CA PRO A 149 -1.754 -8.396 29.184 1.00 0.00 C +ATOM 2256 C PRO A 149 -2.033 -7.295 30.217 1.00 0.00 C +ATOM 2257 O PRO A 149 -1.880 -7.579 31.420 1.00 0.00 O +ATOM 2258 CB PRO A 149 -2.820 -9.422 29.153 1.00 0.00 C +ATOM 2259 CG PRO A 149 -2.409 -10.483 30.212 1.00 0.00 C +ATOM 2260 CD PRO A 149 -0.880 -10.533 29.922 1.00 0.00 C +ATOM 2261 HA PRO A 149 -1.687 -8.044 28.155 1.00 0.00 H +ATOM 2262 HB2 PRO A 149 -3.833 -9.079 29.360 1.00 0.00 H +ATOM 2263 HB3 PRO A 149 -2.818 -9.857 28.154 1.00 0.00 H +ATOM 2264 HG2 PRO A 149 -2.650 -10.144 31.220 1.00 0.00 H +ATOM 2265 HG3 PRO A 149 -2.973 -11.396 30.019 1.00 0.00 H +ATOM 2266 HD2 PRO A 149 -0.235 -10.949 30.696 1.00 0.00 H +ATOM 2267 HD3 PRO A 149 -0.633 -11.167 29.071 1.00 0.00 H +ATOM 2268 N LYS A 150 -2.311 -6.071 29.767 1.00 0.00 N +ATOM 2269 CA LYS A 150 -2.585 -4.961 30.709 1.00 0.00 C +ATOM 2270 C LYS A 150 -4.009 -4.870 31.214 1.00 0.00 C +ATOM 2271 O LYS A 150 -4.734 -4.033 30.690 1.00 0.00 O +ATOM 2272 CB LYS A 150 -2.118 -3.698 30.066 1.00 0.00 C +ATOM 2273 CG LYS A 150 -0.622 -3.571 29.580 1.00 0.00 C +ATOM 2274 CD LYS A 150 -0.330 -2.130 28.980 1.00 0.00 C +ATOM 2275 CE LYS A 150 1.066 -2.083 28.442 1.00 0.00 C +ATOM 2276 NZ LYS A 150 1.312 -0.929 27.642 1.00 0.00 N1+ +ATOM 2277 H LYS A 150 -2.354 -5.877 28.776 1.00 0.00 H +ATOM 2278 HA LYS A 150 -1.967 -5.163 31.584 1.00 0.00 H +ATOM 2279 HB2 LYS A 150 -2.711 -3.498 29.173 1.00 0.00 H +ATOM 2280 HB3 LYS A 150 -2.435 -2.874 30.705 1.00 0.00 H +ATOM 2281 HG2 LYS A 150 0.026 -3.838 30.414 1.00 0.00 H +ATOM 2282 HG3 LYS A 150 -0.405 -4.341 28.840 1.00 0.00 H +ATOM 2283 HD2 LYS A 150 -1.110 -1.934 28.244 1.00 0.00 H +ATOM 2284 HD3 LYS A 150 -0.436 -1.457 29.831 1.00 0.00 H +ATOM 2285 HE2 LYS A 150 1.785 -2.024 29.259 1.00 0.00 H +ATOM 2286 HE3 LYS A 150 1.254 -2.963 27.827 1.00 0.00 H +ATOM 2287 HZ1 LYS A 150 0.763 -0.879 26.796 1.00 0.00 H +ATOM 2288 HZ2 LYS A 150 1.136 -0.090 28.177 1.00 0.00 H +ATOM 2289 HZ3 LYS A 150 2.302 -0.974 27.443 1.00 0.00 H +ATOM 2290 N GLU A 151 -4.442 -5.767 32.129 1.00 0.00 N +ATOM 2291 CA GLU A 151 -5.868 -5.925 32.488 1.00 0.00 C +ATOM 2292 C GLU A 151 -6.347 -4.823 33.444 1.00 0.00 C +ATOM 2293 O GLU A 151 -7.560 -4.572 33.416 1.00 0.00 O +ATOM 2294 CB GLU A 151 -6.184 -7.355 33.114 1.00 0.00 C +ATOM 2295 CG GLU A 151 -5.856 -8.504 32.176 1.00 0.00 C +ATOM 2296 CD GLU A 151 -5.990 -9.902 32.768 1.00 0.00 C +ATOM 2297 OE1 GLU A 151 -6.371 -10.024 33.955 1.00 0.00 O +ATOM 2298 OE2 GLU A 151 -5.858 -10.914 32.082 1.00 0.00 O1- +ATOM 2299 H GLU A 151 -3.844 -6.412 32.624 1.00 0.00 H +ATOM 2300 HA GLU A 151 -6.512 -5.834 31.614 1.00 0.00 H +ATOM 2301 HB2 GLU A 151 -5.768 -7.544 34.104 1.00 0.00 H +ATOM 2302 HB3 GLU A 151 -7.260 -7.371 33.283 1.00 0.00 H +ATOM 2303 HG2 GLU A 151 -6.562 -8.462 31.346 1.00 0.00 H +ATOM 2304 HG3 GLU A 151 -4.898 -8.457 31.660 1.00 0.00 H +ATOM 2305 N GLY A 152 -5.423 -4.113 34.077 1.00 0.00 N +ATOM 2306 CA GLY A 152 -5.659 -2.867 34.835 1.00 0.00 C +ATOM 2307 C GLY A 152 -6.501 -1.790 34.134 1.00 0.00 C +ATOM 2308 O GLY A 152 -7.515 -1.341 34.708 1.00 0.00 O +ATOM 2309 H GLY A 152 -4.488 -4.324 33.758 1.00 0.00 H +ATOM 2310 HA2 GLY A 152 -6.277 -3.222 35.660 1.00 0.00 H +ATOM 2311 HA3 GLY A 152 -4.752 -2.394 35.212 1.00 0.00 H +ATOM 2312 N LYS A 153 -6.177 -1.454 32.847 1.00 0.00 N +ATOM 2313 CA LYS A 153 -6.885 -0.518 31.985 1.00 0.00 C +ATOM 2314 C LYS A 153 -8.225 -1.110 31.558 1.00 0.00 C +ATOM 2315 O LYS A 153 -9.161 -0.344 31.213 1.00 0.00 O +ATOM 2316 CB LYS A 153 -6.034 -0.322 30.721 1.00 0.00 C +ATOM 2317 CG LYS A 153 -4.492 0.051 30.885 1.00 0.00 C +ATOM 2318 CD LYS A 153 -3.587 -0.172 29.632 1.00 0.00 C +ATOM 2319 CE LYS A 153 -3.860 0.981 28.583 1.00 0.00 C +ATOM 2320 NZ LYS A 153 -2.802 0.932 27.644 1.00 0.00 N1+ +ATOM 2321 H LYS A 153 -5.432 -1.953 32.382 1.00 0.00 H +ATOM 2322 HA LYS A 153 -6.871 0.452 32.483 1.00 0.00 H +ATOM 2323 HB2 LYS A 153 -6.115 -1.337 30.332 1.00 0.00 H +ATOM 2324 HB3 LYS A 153 -6.527 0.365 30.033 1.00 0.00 H +ATOM 2325 HG2 LYS A 153 -4.438 1.123 31.073 1.00 0.00 H +ATOM 2326 HG3 LYS A 153 -4.079 -0.582 31.671 1.00 0.00 H +ATOM 2327 HD2 LYS A 153 -2.524 -0.069 29.851 1.00 0.00 H +ATOM 2328 HD3 LYS A 153 -3.817 -1.134 29.175 1.00 0.00 H +ATOM 2329 HE2 LYS A 153 -4.770 0.720 28.044 1.00 0.00 H +ATOM 2330 HE3 LYS A 153 -3.955 1.983 29.003 1.00 0.00 H +ATOM 2331 HZ1 LYS A 153 -2.813 0.173 26.978 1.00 0.00 H +ATOM 2332 HZ2 LYS A 153 -2.843 1.704 26.995 1.00 0.00 H +ATOM 2333 HZ3 LYS A 153 -1.912 1.042 28.108 1.00 0.00 H +ATOM 2334 N ALA A 154 -8.413 -2.430 31.546 1.00 0.00 N +ATOM 2335 CA ALA A 154 -9.682 -3.063 31.104 1.00 0.00 C +ATOM 2336 C ALA A 154 -10.673 -3.092 32.257 1.00 0.00 C +ATOM 2337 O ALA A 154 -11.879 -3.115 31.991 1.00 0.00 O +ATOM 2338 CB ALA A 154 -9.479 -4.502 30.743 1.00 0.00 C +ATOM 2339 H ALA A 154 -7.695 -3.139 31.601 1.00 0.00 H +ATOM 2340 HA ALA A 154 -10.089 -2.430 30.316 1.00 0.00 H +ATOM 2341 HB1 ALA A 154 -9.450 -5.110 31.648 1.00 0.00 H +ATOM 2342 HB2 ALA A 154 -10.152 -4.867 29.967 1.00 0.00 H +ATOM 2343 HB3 ALA A 154 -8.503 -4.516 30.257 1.00 0.00 H +ATOM 2344 N HIS A 155 -10.172 -3.147 33.465 1.00 0.00 N +ATOM 2345 CA HIS A 155 -10.988 -3.346 34.730 1.00 0.00 C +ATOM 2346 C HIS A 155 -11.774 -2.016 35.010 1.00 0.00 C +ATOM 2347 O HIS A 155 -12.977 -2.007 35.177 1.00 0.00 O +ATOM 2348 CB HIS A 155 -10.144 -3.798 35.955 1.00 0.00 C +ATOM 2349 CG HIS A 155 -9.918 -5.275 36.043 1.00 0.00 C +ATOM 2350 CD2 HIS A 155 -8.730 -5.993 36.081 1.00 0.00 C +ATOM 2351 ND1 HIS A 155 -11.010 -6.148 35.998 1.00 0.00 N +ATOM 2352 CE1 HIS A 155 -10.406 -7.353 36.007 1.00 0.00 C +ATOM 2353 NE2 HIS A 155 -9.063 -7.296 36.191 1.00 0.00 N +ATOM 2354 H HIS A 155 -9.195 -3.026 33.691 1.00 0.00 H +ATOM 2355 HA HIS A 155 -11.752 -4.081 34.476 1.00 0.00 H +ATOM 2356 HB2 HIS A 155 -9.220 -3.244 36.120 1.00 0.00 H +ATOM 2357 HB3 HIS A 155 -10.758 -3.573 36.827 1.00 0.00 H +ATOM 2358 HD2 HIS A 155 -7.710 -5.644 36.015 1.00 0.00 H +ATOM 2359 HE1 HIS A 155 -10.810 -8.326 35.768 1.00 0.00 H +ATOM 2360 HE2 HIS A 155 -8.386 -8.046 36.207 1.00 0.00 H +ATOM 2361 N SER A 156 -11.003 -0.860 35.079 1.00 0.00 N +ATOM 2362 CA SER A 156 -11.584 0.469 34.958 1.00 0.00 C +ATOM 2363 C SER A 156 -12.518 0.737 33.716 1.00 0.00 C +ATOM 2364 O SER A 156 -13.414 1.551 33.934 1.00 0.00 O +ATOM 2365 CB SER A 156 -10.447 1.517 34.990 1.00 0.00 C +ATOM 2366 OG SER A 156 -9.340 1.272 34.157 1.00 0.00 O +ATOM 2367 H SER A 156 -10.021 -0.938 34.854 1.00 0.00 H +ATOM 2368 HA SER A 156 -12.176 0.627 35.860 1.00 0.00 H +ATOM 2369 HB2 SER A 156 -10.720 2.504 34.617 1.00 0.00 H +ATOM 2370 HB3 SER A 156 -10.189 1.766 36.019 1.00 0.00 H +ATOM 2371 HG SER A 156 -8.579 1.476 34.705 1.00 0.00 H +ATOM 2372 N GLN A 157 -12.288 0.166 32.515 1.00 0.00 N +ATOM 2373 CA GLN A 157 -13.306 0.307 31.462 1.00 0.00 C +ATOM 2374 C GLN A 157 -14.587 -0.478 31.793 1.00 0.00 C +ATOM 2375 O GLN A 157 -15.638 -0.065 31.361 1.00 0.00 O +ATOM 2376 CB GLN A 157 -12.746 -0.070 30.076 1.00 0.00 C +ATOM 2377 CG GLN A 157 -11.793 0.968 29.462 1.00 0.00 C +ATOM 2378 CD GLN A 157 -11.476 0.758 27.955 1.00 0.00 C +ATOM 2379 NE2 GLN A 157 -11.712 -0.483 27.483 1.00 0.00 N +ATOM 2380 OE1 GLN A 157 -11.187 1.679 27.187 1.00 0.00 O +ATOM 2381 H GLN A 157 -11.654 -0.614 32.414 1.00 0.00 H +ATOM 2382 HA GLN A 157 -13.618 1.341 31.311 1.00 0.00 H +ATOM 2383 HB2 GLN A 157 -12.184 -1.001 30.158 1.00 0.00 H +ATOM 2384 HB3 GLN A 157 -13.614 -0.297 29.456 1.00 0.00 H +ATOM 2385 HG2 GLN A 157 -12.239 1.951 29.620 1.00 0.00 H +ATOM 2386 HG3 GLN A 157 -10.863 0.976 30.031 1.00 0.00 H +ATOM 2387 HE21 GLN A 157 -12.089 -1.249 28.022 1.00 0.00 H +ATOM 2388 HE22 GLN A 157 -11.537 -0.738 26.521 1.00 0.00 H +ATOM 2389 N GLY A 158 -14.501 -1.672 32.453 1.00 0.00 N +ATOM 2390 CA GLY A 158 -15.659 -2.561 32.920 1.00 0.00 C +ATOM 2391 C GLY A 158 -15.685 -3.841 32.098 1.00 0.00 C +ATOM 2392 O GLY A 158 -16.677 -4.464 32.118 1.00 0.00 O +ATOM 2393 H GLY A 158 -13.589 -2.070 32.622 1.00 0.00 H +ATOM 2394 HA2 GLY A 158 -15.721 -2.763 33.990 1.00 0.00 H +ATOM 2395 HA3 GLY A 158 -16.563 -1.978 32.744 1.00 0.00 H +ATOM 2396 N CYS A 159 -14.572 -4.154 31.437 1.00 0.00 N +ATOM 2397 CA CYS A 159 -14.487 -5.351 30.643 1.00 0.00 C +ATOM 2398 C CYS A 159 -14.494 -6.642 31.413 1.00 0.00 C +ATOM 2399 O CYS A 159 -14.248 -6.654 32.609 1.00 0.00 O +ATOM 2400 CB CYS A 159 -13.151 -5.317 29.776 1.00 0.00 C +ATOM 2401 SG CYS A 159 -12.965 -3.865 28.699 1.00 0.00 S +ATOM 2402 H CYS A 159 -13.720 -3.625 31.560 1.00 0.00 H +ATOM 2403 HA CYS A 159 -15.323 -5.351 29.945 1.00 0.00 H +ATOM 2404 HB2 CYS A 159 -12.360 -5.343 30.525 1.00 0.00 H +ATOM 2405 HB3 CYS A 159 -12.960 -6.213 29.185 1.00 0.00 H +ATOM 2406 N GLY A 160 -14.848 -7.752 30.792 1.00 0.00 N +ATOM 2407 CA GLY A 160 -14.839 -9.084 31.370 1.00 0.00 C +ATOM 2408 C GLY A 160 -13.485 -9.590 31.753 1.00 0.00 C +ATOM 2409 O GLY A 160 -12.475 -9.097 31.282 1.00 0.00 O +ATOM 2410 H GLY A 160 -14.943 -7.695 29.788 1.00 0.00 H +ATOM 2411 HA2 GLY A 160 -15.669 -9.146 32.075 1.00 0.00 H +ATOM 2412 HA3 GLY A 160 -15.142 -9.857 30.664 1.00 0.00 H +ATOM 2413 N GLU A 161 -13.499 -10.642 32.615 1.00 0.00 N +ATOM 2414 CA GLU A 161 -12.270 -11.348 33.013 1.00 0.00 C +ATOM 2415 C GLU A 161 -11.574 -11.888 31.725 1.00 0.00 C +ATOM 2416 O GLU A 161 -12.343 -12.370 30.865 1.00 0.00 O +ATOM 2417 CB GLU A 161 -12.595 -12.386 34.089 1.00 0.00 C +ATOM 2418 CG GLU A 161 -13.148 -11.711 35.382 1.00 0.00 C +ATOM 2419 CD GLU A 161 -13.318 -12.783 36.411 1.00 0.00 C +ATOM 2420 OE1 GLU A 161 -12.346 -13.168 37.085 1.00 0.00 O +ATOM 2421 OE2 GLU A 161 -14.432 -13.406 36.474 1.00 0.00 O1- +ATOM 2422 H GLU A 161 -14.351 -10.998 33.024 1.00 0.00 H +ATOM 2423 HA GLU A 161 -11.513 -10.723 33.486 1.00 0.00 H +ATOM 2424 HB2 GLU A 161 -13.188 -13.167 33.613 1.00 0.00 H +ATOM 2425 HB3 GLU A 161 -11.767 -13.066 34.282 1.00 0.00 H +ATOM 2426 HG2 GLU A 161 -12.569 -10.852 35.722 1.00 0.00 H +ATOM 2427 HG3 GLU A 161 -14.105 -11.254 35.129 1.00 0.00 H +ATOM 2428 N GLY A 162 -10.226 -11.953 31.561 1.00 0.00 N +ATOM 2429 CA GLY A 162 -9.519 -12.513 30.385 1.00 0.00 C +ATOM 2430 C GLY A 162 -9.382 -11.493 29.266 1.00 0.00 C +ATOM 2431 O GLY A 162 -9.115 -11.939 28.109 1.00 0.00 O +ATOM 2432 H GLY A 162 -9.657 -11.444 32.222 1.00 0.00 H +ATOM 2433 HA2 GLY A 162 -8.552 -12.883 30.727 1.00 0.00 H +ATOM 2434 HA3 GLY A 162 -10.060 -13.341 29.927 1.00 0.00 H +ATOM 2435 N GLN A 163 -9.672 -10.207 29.397 1.00 0.00 N +ATOM 2436 CA GLN A 163 -9.806 -9.282 28.305 1.00 0.00 C +ATOM 2437 C GLN A 163 -8.795 -8.108 28.538 1.00 0.00 C +ATOM 2438 O GLN A 163 -8.670 -7.640 29.623 1.00 0.00 O +ATOM 2439 CB GLN A 163 -11.282 -8.734 28.238 1.00 0.00 C +ATOM 2440 CG GLN A 163 -12.237 -9.895 27.676 1.00 0.00 C +ATOM 2441 CD GLN A 163 -13.700 -9.439 27.624 1.00 0.00 C +ATOM 2442 NE2 GLN A 163 -14.499 -10.178 26.858 1.00 0.00 N +ATOM 2443 OE1 GLN A 163 -14.145 -8.421 28.078 1.00 0.00 O +ATOM 2444 H GLN A 163 -9.977 -9.841 30.288 1.00 0.00 H +ATOM 2445 HA GLN A 163 -9.642 -9.705 27.314 1.00 0.00 H +ATOM 2446 HB2 GLN A 163 -11.503 -8.222 29.175 1.00 0.00 H +ATOM 2447 HB3 GLN A 163 -11.244 -7.757 27.757 1.00 0.00 H +ATOM 2448 HG2 GLN A 163 -11.960 -10.244 26.681 1.00 0.00 H +ATOM 2449 HG3 GLN A 163 -12.151 -10.776 28.312 1.00 0.00 H +ATOM 2450 HE21 GLN A 163 -14.164 -10.973 26.333 1.00 0.00 H +ATOM 2451 HE22 GLN A 163 -15.501 -10.051 26.857 1.00 0.00 H +ATOM 2452 N VAL A 164 -8.206 -7.547 27.507 1.00 0.00 N +ATOM 2453 CA VAL A 164 -7.660 -6.146 27.603 1.00 0.00 C +ATOM 2454 C VAL A 164 -8.578 -5.137 26.895 1.00 0.00 C +ATOM 2455 O VAL A 164 -9.426 -5.490 26.097 1.00 0.00 O +ATOM 2456 CB VAL A 164 -6.317 -6.098 26.824 1.00 0.00 C +ATOM 2457 CG1 VAL A 164 -5.302 -7.012 27.592 1.00 0.00 C +ATOM 2458 CG2 VAL A 164 -6.339 -6.497 25.396 1.00 0.00 C +ATOM 2459 H VAL A 164 -8.446 -8.003 26.639 1.00 0.00 H +ATOM 2460 HA VAL A 164 -7.597 -5.730 28.608 1.00 0.00 H +ATOM 2461 HB VAL A 164 -5.975 -5.063 26.813 1.00 0.00 H +ATOM 2462 HG11 VAL A 164 -5.710 -7.948 27.974 1.00 0.00 H +ATOM 2463 HG12 VAL A 164 -4.350 -7.270 27.128 1.00 0.00 H +ATOM 2464 HG13 VAL A 164 -4.940 -6.489 28.478 1.00 0.00 H +ATOM 2465 HG21 VAL A 164 -5.283 -6.633 25.165 1.00 0.00 H +ATOM 2466 HG22 VAL A 164 -6.751 -7.480 25.167 1.00 0.00 H +ATOM 2467 HG23 VAL A 164 -6.671 -5.679 24.756 1.00 0.00 H +ATOM 2468 N ALA A 165 -8.208 -3.884 27.053 1.00 0.00 N +ATOM 2469 CA ALA A 165 -8.585 -2.712 26.259 1.00 0.00 C +ATOM 2470 C ALA A 165 -7.756 -2.735 25.022 1.00 0.00 C +ATOM 2471 O ALA A 165 -6.476 -2.600 25.111 1.00 0.00 O +ATOM 2472 CB ALA A 165 -8.399 -1.374 26.918 1.00 0.00 C +ATOM 2473 H ALA A 165 -7.374 -3.632 27.564 1.00 0.00 H +ATOM 2474 HA ALA A 165 -9.626 -2.694 25.937 1.00 0.00 H +ATOM 2475 HB1 ALA A 165 -8.664 -0.522 26.293 1.00 0.00 H +ATOM 2476 HB2 ALA A 165 -8.975 -1.211 27.829 1.00 0.00 H +ATOM 2477 HB3 ALA A 165 -7.394 -1.204 27.303 1.00 0.00 H +ATOM 2478 N CYS A 166 -8.369 -3.200 23.944 1.00 0.00 N +ATOM 2479 CA CYS A 166 -7.754 -3.581 22.702 1.00 0.00 C +ATOM 2480 C CYS A 166 -7.324 -2.323 21.897 1.00 0.00 C +ATOM 2481 O CYS A 166 -8.173 -1.655 21.378 1.00 0.00 O +ATOM 2482 CB CYS A 166 -8.766 -4.358 21.900 1.00 0.00 C +ATOM 2483 SG CYS A 166 -8.293 -4.823 20.232 1.00 0.00 S +ATOM 2484 H CYS A 166 -9.370 -3.338 23.931 1.00 0.00 H +ATOM 2485 HA CYS A 166 -6.841 -4.130 22.936 1.00 0.00 H +ATOM 2486 HB2 CYS A 166 -8.874 -5.374 22.279 1.00 0.00 H +ATOM 2487 HB3 CYS A 166 -9.719 -3.851 21.748 1.00 0.00 H +ATOM 2488 N LEU A 167 -6.077 -1.939 21.895 1.00 0.00 N +ATOM 2489 CA LEU A 167 -5.309 -0.885 21.331 1.00 0.00 C +ATOM 2490 C LEU A 167 -4.115 -1.602 20.648 1.00 0.00 C +ATOM 2491 O LEU A 167 -3.471 -2.511 21.125 1.00 0.00 O +ATOM 2492 CB LEU A 167 -4.877 0.051 22.462 1.00 0.00 C +ATOM 2493 CG LEU A 167 -5.920 0.928 23.111 1.00 0.00 C +ATOM 2494 CD1 LEU A 167 -5.413 1.363 24.509 1.00 0.00 C +ATOM 2495 CD2 LEU A 167 -6.331 2.087 22.227 1.00 0.00 C +ATOM 2496 H LEU A 167 -5.375 -2.617 22.156 1.00 0.00 H +ATOM 2497 HA LEU A 167 -5.964 -0.351 20.642 1.00 0.00 H +ATOM 2498 HB2 LEU A 167 -4.451 -0.677 23.152 1.00 0.00 H +ATOM 2499 HB3 LEU A 167 -3.999 0.684 22.330 1.00 0.00 H +ATOM 2500 HG LEU A 167 -6.815 0.334 23.299 1.00 0.00 H +ATOM 2501 HD11 LEU A 167 -4.663 0.705 24.947 1.00 0.00 H +ATOM 2502 HD12 LEU A 167 -4.873 2.306 24.425 1.00 0.00 H +ATOM 2503 HD13 LEU A 167 -6.233 1.533 25.207 1.00 0.00 H +ATOM 2504 HD21 LEU A 167 -7.370 2.099 21.897 1.00 0.00 H +ATOM 2505 HD22 LEU A 167 -6.190 3.066 22.685 1.00 0.00 H +ATOM 2506 HD23 LEU A 167 -5.758 2.172 21.303 1.00 0.00 H +ATOM 2507 N PHE A 168 -3.708 -1.055 19.493 1.00 0.00 N +ATOM 2508 CA PHE A 168 -2.577 -1.508 18.660 1.00 0.00 C +ATOM 2509 C PHE A 168 -1.283 -1.763 19.457 1.00 0.00 C +ATOM 2510 O PHE A 168 -0.864 -2.908 19.652 1.00 0.00 O +ATOM 2511 CB PHE A 168 -2.375 -0.452 17.584 1.00 0.00 C +ATOM 2512 CG PHE A 168 -1.456 -0.673 16.427 1.00 0.00 C +ATOM 2513 CD1 PHE A 168 -0.124 -0.503 16.659 1.00 0.00 C +ATOM 2514 CD2 PHE A 168 -1.904 -1.141 15.210 1.00 0.00 C +ATOM 2515 CE1 PHE A 168 0.725 -0.714 15.619 1.00 0.00 C +ATOM 2516 CE2 PHE A 168 -1.070 -1.499 14.160 1.00 0.00 C +ATOM 2517 CZ PHE A 168 0.288 -1.248 14.437 1.00 0.00 C +ATOM 2518 H PHE A 168 -4.128 -0.180 19.214 1.00 0.00 H +ATOM 2519 HA PHE A 168 -2.939 -2.451 18.250 1.00 0.00 H +ATOM 2520 HB2 PHE A 168 -3.361 -0.255 17.163 1.00 0.00 H +ATOM 2521 HB3 PHE A 168 -2.101 0.465 18.105 1.00 0.00 H +ATOM 2522 HD1 PHE A 168 0.225 -0.183 17.629 1.00 0.00 H +ATOM 2523 HD2 PHE A 168 -2.935 -1.269 14.914 1.00 0.00 H +ATOM 2524 HE1 PHE A 168 1.793 -0.628 15.754 1.00 0.00 H +ATOM 2525 HE2 PHE A 168 -1.475 -1.756 13.192 1.00 0.00 H +ATOM 2526 HZ PHE A 168 0.924 -1.591 13.634 1.00 0.00 H +ATOM 2527 N GLU A 169 -0.674 -0.692 19.966 1.00 0.00 N +ATOM 2528 CA GLU A 169 0.642 -0.640 20.624 1.00 0.00 C +ATOM 2529 C GLU A 169 0.800 -1.541 21.796 1.00 0.00 C +ATOM 2530 O GLU A 169 1.918 -2.031 21.968 1.00 0.00 O +ATOM 2531 CB GLU A 169 0.934 0.790 21.014 1.00 0.00 C +ATOM 2532 CG GLU A 169 1.394 1.703 19.810 1.00 0.00 C +ATOM 2533 CD GLU A 169 1.837 3.130 20.331 1.00 0.00 C +ATOM 2534 OE1 GLU A 169 2.717 3.210 21.248 1.00 0.00 O +ATOM 2535 OE2 GLU A 169 1.343 4.120 19.762 1.00 0.00 O1- +ATOM 2536 H GLU A 169 -1.032 0.251 19.930 1.00 0.00 H +ATOM 2537 HA GLU A 169 1.347 -0.959 19.856 1.00 0.00 H +ATOM 2538 HB2 GLU A 169 0.046 1.274 21.421 1.00 0.00 H +ATOM 2539 HB3 GLU A 169 1.628 0.822 21.854 1.00 0.00 H +ATOM 2540 HG2 GLU A 169 2.289 1.354 19.294 1.00 0.00 H +ATOM 2541 HG3 GLU A 169 0.616 1.818 19.056 1.00 0.00 H +ATOM 2542 N ASP A 170 -0.352 -1.822 22.473 1.00 0.00 N +ATOM 2543 CA ASP A 170 -0.318 -2.690 23.645 1.00 0.00 C +ATOM 2544 C ASP A 170 -0.188 -4.176 23.273 1.00 0.00 C +ATOM 2545 O ASP A 170 0.209 -4.918 24.127 1.00 0.00 O +ATOM 2546 CB ASP A 170 -1.492 -2.471 24.650 1.00 0.00 C +ATOM 2547 CG ASP A 170 -1.529 -0.986 25.161 1.00 0.00 C +ATOM 2548 OD1 ASP A 170 -0.458 -0.486 25.499 1.00 0.00 O +ATOM 2549 OD2 ASP A 170 -2.660 -0.475 25.337 1.00 0.00 O1- +ATOM 2550 H ASP A 170 -1.191 -1.296 22.274 1.00 0.00 H +ATOM 2551 HA ASP A 170 0.504 -2.408 24.303 1.00 0.00 H +ATOM 2552 HB2 ASP A 170 -2.499 -2.558 24.240 1.00 0.00 H +ATOM 2553 HB3 ASP A 170 -1.402 -3.101 25.535 1.00 0.00 H +ATOM 2554 N VAL A 171 -0.551 -4.618 22.047 1.00 0.00 N +ATOM 2555 CA VAL A 171 -0.687 -6.017 21.720 1.00 0.00 C +ATOM 2556 C VAL A 171 0.443 -6.453 20.712 1.00 0.00 C +ATOM 2557 O VAL A 171 0.951 -7.603 20.782 1.00 0.00 O +ATOM 2558 CB VAL A 171 -2.107 -6.367 21.214 1.00 0.00 C +ATOM 2559 CG1 VAL A 171 -3.276 -6.168 22.185 1.00 0.00 C +ATOM 2560 CG2 VAL A 171 -2.394 -5.698 19.912 1.00 0.00 C +ATOM 2561 H VAL A 171 -0.916 -3.895 21.443 1.00 0.00 H +ATOM 2562 HA VAL A 171 -0.579 -6.697 22.565 1.00 0.00 H +ATOM 2563 HB VAL A 171 -2.056 -7.448 21.087 1.00 0.00 H +ATOM 2564 HG11 VAL A 171 -3.973 -7.005 22.179 1.00 0.00 H +ATOM 2565 HG12 VAL A 171 -2.873 -6.132 23.197 1.00 0.00 H +ATOM 2566 HG13 VAL A 171 -3.749 -5.193 22.068 1.00 0.00 H +ATOM 2567 HG21 VAL A 171 -1.798 -5.958 19.037 1.00 0.00 H +ATOM 2568 HG22 VAL A 171 -3.365 -5.937 19.479 1.00 0.00 H +ATOM 2569 HG23 VAL A 171 -2.484 -4.613 19.863 1.00 0.00 H +ATOM 2570 N VAL A 172 0.871 -5.485 19.896 1.00 0.00 N +ATOM 2571 CA VAL A 172 1.954 -5.582 18.828 1.00 0.00 C +ATOM 2572 C VAL A 172 3.212 -4.897 19.383 1.00 0.00 C +ATOM 2573 O VAL A 172 3.054 -3.756 19.765 1.00 0.00 O +ATOM 2574 CB VAL A 172 1.563 -4.863 17.518 1.00 0.00 C +ATOM 2575 CG1 VAL A 172 2.591 -4.417 16.411 1.00 0.00 C +ATOM 2576 CG2 VAL A 172 0.511 -5.661 16.754 1.00 0.00 C +ATOM 2577 H VAL A 172 0.306 -4.652 19.985 1.00 0.00 H +ATOM 2578 HA VAL A 172 2.088 -6.627 18.548 1.00 0.00 H +ATOM 2579 HB VAL A 172 1.155 -3.913 17.864 1.00 0.00 H +ATOM 2580 HG11 VAL A 172 3.001 -5.283 15.892 1.00 0.00 H +ATOM 2581 HG12 VAL A 172 2.231 -3.690 15.683 1.00 0.00 H +ATOM 2582 HG13 VAL A 172 3.463 -3.986 16.904 1.00 0.00 H +ATOM 2583 HG21 VAL A 172 -0.225 -5.817 17.542 1.00 0.00 H +ATOM 2584 HG22 VAL A 172 0.166 -5.095 15.889 1.00 0.00 H +ATOM 2585 HG23 VAL A 172 0.735 -6.705 16.535 1.00 0.00 H +ATOM 2586 N PRO A 173 4.360 -5.599 19.443 1.00 0.00 N +ATOM 2587 CA PRO A 173 5.572 -4.962 19.959 1.00 0.00 C +ATOM 2588 C PRO A 173 6.150 -3.929 18.996 1.00 0.00 C +ATOM 2589 O PRO A 173 6.162 -4.195 17.838 1.00 0.00 O +ATOM 2590 CB PRO A 173 6.512 -6.077 20.291 1.00 0.00 C +ATOM 2591 CG PRO A 173 5.981 -7.248 19.541 1.00 0.00 C +ATOM 2592 CD PRO A 173 4.557 -7.066 19.266 1.00 0.00 C +ATOM 2593 HA PRO A 173 5.313 -4.512 20.917 1.00 0.00 H +ATOM 2594 HB2 PRO A 173 7.544 -5.836 20.038 1.00 0.00 H +ATOM 2595 HB3 PRO A 173 6.458 -6.296 21.357 1.00 0.00 H +ATOM 2596 HG2 PRO A 173 6.430 -7.346 18.552 1.00 0.00 H +ATOM 2597 HG3 PRO A 173 6.218 -8.171 20.070 1.00 0.00 H +ATOM 2598 HD2 PRO A 173 4.226 -7.327 18.261 1.00 0.00 H +ATOM 2599 HD3 PRO A 173 3.928 -7.647 19.941 1.00 0.00 H +ATOM 2600 N MET A 174 6.733 -2.829 19.519 1.00 0.00 N +ATOM 2601 CA MET A 174 7.218 -1.679 18.771 1.00 0.00 C +ATOM 2602 C MET A 174 8.566 -1.968 18.166 1.00 0.00 C +ATOM 2603 O MET A 174 8.990 -1.316 17.225 1.00 0.00 O +ATOM 2604 CB MET A 174 7.201 -0.416 19.641 1.00 0.00 C +ATOM 2605 CG MET A 174 7.445 0.900 18.887 1.00 0.00 C +ATOM 2606 SD MET A 174 6.374 1.488 17.519 1.00 0.00 S +ATOM 2607 CE MET A 174 5.021 2.167 18.455 1.00 0.00 C +ATOM 2608 H MET A 174 6.744 -2.726 20.524 1.00 0.00 H +ATOM 2609 HA MET A 174 6.594 -1.386 17.926 1.00 0.00 H +ATOM 2610 HB2 MET A 174 6.189 -0.325 20.034 1.00 0.00 H +ATOM 2611 HB3 MET A 174 7.849 -0.527 20.510 1.00 0.00 H +ATOM 2612 HG2 MET A 174 7.465 1.764 19.552 1.00 0.00 H +ATOM 2613 HG3 MET A 174 8.444 0.878 18.453 1.00 0.00 H +ATOM 2614 HE1 MET A 174 4.927 1.306 19.117 1.00 0.00 H +ATOM 2615 HE2 MET A 174 5.229 3.118 18.944 1.00 0.00 H +ATOM 2616 HE3 MET A 174 4.172 2.265 17.778 1.00 0.00 H +ATOM 2617 N ASN A 175 9.203 -3.055 18.643 1.00 0.00 N +ATOM 2618 CA ASN A 175 10.567 -3.454 18.071 1.00 0.00 C +ATOM 2619 C ASN A 175 10.335 -4.225 16.758 1.00 0.00 C +ATOM 2620 O ASN A 175 11.199 -4.097 15.872 1.00 0.00 O +ATOM 2621 CB ASN A 175 11.342 -4.252 19.142 1.00 0.00 C +ATOM 2622 CG ASN A 175 10.672 -5.478 19.794 1.00 0.00 C +ATOM 2623 ND2 ASN A 175 11.015 -5.604 21.033 1.00 0.00 N +ATOM 2624 OD1 ASN A 175 9.754 -6.166 19.337 1.00 0.00 O +ATOM 2625 H ASN A 175 8.672 -3.613 19.296 1.00 0.00 H +ATOM 2626 HA ASN A 175 11.179 -2.569 17.895 1.00 0.00 H +ATOM 2627 HB2 ASN A 175 12.248 -4.702 18.736 1.00 0.00 H +ATOM 2628 HB3 ASN A 175 11.601 -3.512 19.899 1.00 0.00 H +ATOM 2629 HD21 ASN A 175 11.647 -4.891 21.368 1.00 0.00 H +ATOM 2630 HD22 ASN A 175 10.509 -6.103 21.750 1.00 0.00 H +ATOM 2631 N TYR A 176 9.189 -4.924 16.622 1.00 0.00 N +ATOM 2632 CA TYR A 176 8.797 -5.465 15.313 1.00 0.00 C +ATOM 2633 C TYR A 176 8.429 -4.315 14.407 1.00 0.00 C +ATOM 2634 O TYR A 176 8.702 -4.344 13.209 1.00 0.00 O +ATOM 2635 CB TYR A 176 7.564 -6.372 15.580 1.00 0.00 C +ATOM 2636 CG TYR A 176 6.664 -6.577 14.353 1.00 0.00 C +ATOM 2637 CD1 TYR A 176 6.945 -7.504 13.382 1.00 0.00 C +ATOM 2638 CD2 TYR A 176 5.487 -5.838 14.276 1.00 0.00 C +ATOM 2639 CE1 TYR A 176 6.164 -7.556 12.198 1.00 0.00 C +ATOM 2640 CE2 TYR A 176 4.614 -5.989 13.152 1.00 0.00 C +ATOM 2641 CZ TYR A 176 5.017 -6.782 12.070 1.00 0.00 C +ATOM 2642 OH TYR A 176 4.121 -6.960 11.061 1.00 0.00 O +ATOM 2643 H TYR A 176 8.503 -4.843 17.359 1.00 0.00 H +ATOM 2644 HA TYR A 176 9.613 -6.100 14.968 1.00 0.00 H +ATOM 2645 HB2 TYR A 176 7.980 -7.340 15.858 1.00 0.00 H +ATOM 2646 HB3 TYR A 176 7.051 -6.125 16.510 1.00 0.00 H +ATOM 2647 HD1 TYR A 176 7.826 -8.128 13.430 1.00 0.00 H +ATOM 2648 HD2 TYR A 176 5.155 -5.144 15.033 1.00 0.00 H +ATOM 2649 HE1 TYR A 176 6.460 -8.318 11.492 1.00 0.00 H +ATOM 2650 HE2 TYR A 176 3.646 -5.516 13.234 1.00 0.00 H +ATOM 2651 HH TYR A 176 4.462 -7.655 10.495 1.00 0.00 H +ATOM 2652 N MET A 177 7.841 -3.281 14.975 1.00 0.00 N +ATOM 2653 CA MET A 177 7.378 -2.119 14.170 1.00 0.00 C +ATOM 2654 C MET A 177 8.562 -1.275 13.648 1.00 0.00 C +ATOM 2655 O MET A 177 8.492 -0.907 12.484 1.00 0.00 O +ATOM 2656 CB MET A 177 6.430 -1.161 14.915 1.00 0.00 C +ATOM 2657 CG MET A 177 5.142 -1.869 15.309 1.00 0.00 C +ATOM 2658 SD MET A 177 4.225 -2.439 13.867 1.00 0.00 S +ATOM 2659 CE MET A 177 4.088 -0.988 12.843 1.00 0.00 C +ATOM 2660 H MET A 177 7.584 -3.311 15.952 1.00 0.00 H +ATOM 2661 HA MET A 177 6.868 -2.410 13.251 1.00 0.00 H +ATOM 2662 HB2 MET A 177 6.839 -0.851 15.877 1.00 0.00 H +ATOM 2663 HB3 MET A 177 6.220 -0.235 14.381 1.00 0.00 H +ATOM 2664 HG2 MET A 177 5.373 -2.719 15.950 1.00 0.00 H +ATOM 2665 HG3 MET A 177 4.502 -1.304 15.986 1.00 0.00 H +ATOM 2666 HE1 MET A 177 3.834 -0.097 13.417 1.00 0.00 H +ATOM 2667 HE2 MET A 177 5.071 -0.813 12.407 1.00 0.00 H +ATOM 2668 HE3 MET A 177 3.474 -1.118 11.953 1.00 0.00 H +ATOM 2669 N VAL A 178 9.538 -0.942 14.518 1.00 0.00 N +ATOM 2670 CA VAL A 178 10.702 -0.181 14.052 1.00 0.00 C +ATOM 2671 C VAL A 178 11.549 -1.032 13.137 1.00 0.00 C +ATOM 2672 O VAL A 178 11.842 -0.578 12.036 1.00 0.00 O +ATOM 2673 CB VAL A 178 11.556 0.333 15.253 1.00 0.00 C +ATOM 2674 CG1 VAL A 178 13.051 0.720 14.866 1.00 0.00 C +ATOM 2675 CG2 VAL A 178 10.915 1.577 15.853 1.00 0.00 C +ATOM 2676 H VAL A 178 9.323 -1.026 15.502 1.00 0.00 H +ATOM 2677 HA VAL A 178 10.535 0.754 13.517 1.00 0.00 H +ATOM 2678 HB VAL A 178 11.566 -0.452 16.008 1.00 0.00 H +ATOM 2679 HG11 VAL A 178 13.170 1.632 14.281 1.00 0.00 H +ATOM 2680 HG12 VAL A 178 13.501 1.070 15.795 1.00 0.00 H +ATOM 2681 HG13 VAL A 178 13.657 -0.058 14.401 1.00 0.00 H +ATOM 2682 HG21 VAL A 178 10.830 2.473 15.238 1.00 0.00 H +ATOM 2683 HG22 VAL A 178 9.968 1.481 16.383 1.00 0.00 H +ATOM 2684 HG23 VAL A 178 11.517 1.881 16.710 1.00 0.00 H +ATOM 2685 N TYR A 179 11.971 -2.172 13.568 1.00 0.00 N +ATOM 2686 CA TYR A 179 13.104 -2.867 12.910 1.00 0.00 C +ATOM 2687 C TYR A 179 12.598 -3.661 11.718 1.00 0.00 C +ATOM 2688 O TYR A 179 12.919 -3.294 10.562 1.00 0.00 O +ATOM 2689 CB TYR A 179 13.873 -3.605 14.045 1.00 0.00 C +ATOM 2690 CG TYR A 179 14.601 -2.705 15.046 1.00 0.00 C +ATOM 2691 CD1 TYR A 179 15.759 -1.964 14.593 1.00 0.00 C +ATOM 2692 CD2 TYR A 179 14.156 -2.534 16.345 1.00 0.00 C +ATOM 2693 CE1 TYR A 179 16.613 -1.295 15.508 1.00 0.00 C +ATOM 2694 CE2 TYR A 179 14.831 -1.658 17.229 1.00 0.00 C +ATOM 2695 CZ TYR A 179 16.054 -1.129 16.815 1.00 0.00 C +ATOM 2696 OH TYR A 179 16.796 -0.350 17.672 1.00 0.00 O +ATOM 2697 H TYR A 179 11.667 -2.483 14.480 1.00 0.00 H +ATOM 2698 HA TYR A 179 13.664 -2.100 12.375 1.00 0.00 H +ATOM 2699 HB2 TYR A 179 13.109 -4.227 14.513 1.00 0.00 H +ATOM 2700 HB3 TYR A 179 14.656 -4.271 13.682 1.00 0.00 H +ATOM 2701 HD1 TYR A 179 15.975 -1.976 13.535 1.00 0.00 H +ATOM 2702 HD2 TYR A 179 13.210 -2.976 16.622 1.00 0.00 H +ATOM 2703 HE1 TYR A 179 17.547 -0.898 15.140 1.00 0.00 H +ATOM 2704 HE2 TYR A 179 14.333 -1.531 18.179 1.00 0.00 H +ATOM 2705 HH TYR A 179 16.743 -0.710 18.560 1.00 0.00 H +ATOM 2706 N PHE A 180 11.745 -4.656 11.989 1.00 0.00 N +ATOM 2707 CA PHE A 180 11.302 -5.572 10.972 1.00 0.00 C +ATOM 2708 C PHE A 180 10.387 -5.002 9.916 1.00 0.00 C +ATOM 2709 O PHE A 180 10.491 -5.194 8.703 1.00 0.00 O +ATOM 2710 CB PHE A 180 10.559 -6.707 11.712 1.00 0.00 C +ATOM 2711 CG PHE A 180 10.183 -7.852 10.784 1.00 0.00 C +ATOM 2712 CD1 PHE A 180 8.859 -7.952 10.281 1.00 0.00 C +ATOM 2713 CD2 PHE A 180 11.138 -8.804 10.405 1.00 0.00 C +ATOM 2714 CE1 PHE A 180 8.612 -9.151 9.534 1.00 0.00 C +ATOM 2715 CE2 PHE A 180 10.886 -9.859 9.545 1.00 0.00 C +ATOM 2716 CZ PHE A 180 9.593 -10.035 9.197 1.00 0.00 C +ATOM 2717 H PHE A 180 11.349 -4.725 12.915 1.00 0.00 H +ATOM 2718 HA PHE A 180 12.062 -6.117 10.411 1.00 0.00 H +ATOM 2719 HB2 PHE A 180 11.229 -7.080 12.487 1.00 0.00 H +ATOM 2720 HB3 PHE A 180 9.642 -6.325 12.159 1.00 0.00 H +ATOM 2721 HD1 PHE A 180 8.130 -7.187 10.504 1.00 0.00 H +ATOM 2722 HD2 PHE A 180 12.128 -8.588 10.778 1.00 0.00 H +ATOM 2723 HE1 PHE A 180 7.660 -9.342 9.062 1.00 0.00 H +ATOM 2724 HE2 PHE A 180 11.727 -10.518 9.383 1.00 0.00 H +ATOM 2725 HZ PHE A 180 9.431 -10.867 8.528 1.00 0.00 H +ATOM 2726 N ASN A 181 9.479 -4.260 10.477 1.00 0.00 N +ATOM 2727 CA ASN A 181 8.404 -3.679 9.658 1.00 0.00 C +ATOM 2728 C ASN A 181 8.995 -2.456 8.935 1.00 0.00 C +ATOM 2729 O ASN A 181 8.882 -2.446 7.750 1.00 0.00 O +ATOM 2730 CB ASN A 181 7.105 -3.290 10.542 1.00 0.00 C +ATOM 2731 CG ASN A 181 5.789 -3.338 9.836 1.00 0.00 C +ATOM 2732 ND2 ASN A 181 5.025 -4.358 10.186 1.00 0.00 N +ATOM 2733 OD1 ASN A 181 5.493 -2.491 9.013 1.00 0.00 O +ATOM 2734 H ASN A 181 9.487 -4.110 11.476 1.00 0.00 H +ATOM 2735 HA ASN A 181 8.107 -4.395 8.892 1.00 0.00 H +ATOM 2736 HB2 ASN A 181 7.055 -3.995 11.372 1.00 0.00 H +ATOM 2737 HB3 ASN A 181 7.365 -2.360 11.048 1.00 0.00 H +ATOM 2738 HD21 ASN A 181 5.119 -5.068 10.898 1.00 0.00 H +ATOM 2739 HD22 ASN A 181 4.091 -4.429 9.808 1.00 0.00 H +ATOM 2740 N PHE A 182 9.614 -1.424 9.593 1.00 0.00 N +ATOM 2741 CA PHE A 182 10.308 -0.361 8.827 1.00 0.00 C +ATOM 2742 C PHE A 182 11.614 -0.815 8.207 1.00 0.00 C +ATOM 2743 O PHE A 182 11.626 -1.121 7.041 1.00 0.00 O +ATOM 2744 CB PHE A 182 10.209 0.994 9.518 1.00 0.00 C +ATOM 2745 CG PHE A 182 10.915 2.147 8.899 1.00 0.00 C +ATOM 2746 CD1 PHE A 182 10.720 2.493 7.572 1.00 0.00 C +ATOM 2747 CD2 PHE A 182 11.493 3.110 9.698 1.00 0.00 C +ATOM 2748 CE1 PHE A 182 11.136 3.677 7.028 1.00 0.00 C +ATOM 2749 CE2 PHE A 182 11.941 4.315 9.193 1.00 0.00 C +ATOM 2750 CZ PHE A 182 11.655 4.673 7.908 1.00 0.00 C +ATOM 2751 H PHE A 182 9.604 -1.427 10.603 1.00 0.00 H +ATOM 2752 HA PHE A 182 9.662 -0.195 7.965 1.00 0.00 H +ATOM 2753 HB2 PHE A 182 9.140 1.192 9.587 1.00 0.00 H +ATOM 2754 HB3 PHE A 182 10.676 1.065 10.501 1.00 0.00 H +ATOM 2755 HD1 PHE A 182 10.366 1.728 6.898 1.00 0.00 H +ATOM 2756 HD2 PHE A 182 11.751 2.985 10.739 1.00 0.00 H +ATOM 2757 HE1 PHE A 182 10.961 3.787 5.968 1.00 0.00 H +ATOM 2758 HE2 PHE A 182 12.371 5.024 9.885 1.00 0.00 H +ATOM 2759 HZ PHE A 182 11.770 5.664 7.493 1.00 0.00 H +ATOM 2760 N PHE A 183 12.682 -0.953 9.033 1.00 0.00 N +ATOM 2761 CA PHE A 183 14.068 -1.100 8.536 1.00 0.00 C +ATOM 2762 C PHE A 183 14.371 -2.049 7.443 1.00 0.00 C +ATOM 2763 O PHE A 183 15.076 -1.761 6.418 1.00 0.00 O +ATOM 2764 CB PHE A 183 15.172 -1.170 9.629 1.00 0.00 C +ATOM 2765 CG PHE A 183 15.529 0.157 10.212 1.00 0.00 C +ATOM 2766 CD1 PHE A 183 14.624 0.872 11.049 1.00 0.00 C +ATOM 2767 CD2 PHE A 183 16.650 0.895 9.665 1.00 0.00 C +ATOM 2768 CE1 PHE A 183 14.996 2.127 11.486 1.00 0.00 C +ATOM 2769 CE2 PHE A 183 16.947 2.148 10.119 1.00 0.00 C +ATOM 2770 CZ PHE A 183 16.169 2.804 11.051 1.00 0.00 C +ATOM 2771 H PHE A 183 12.559 -0.813 10.026 1.00 0.00 H +ATOM 2772 HA PHE A 183 14.224 -0.148 8.028 1.00 0.00 H +ATOM 2773 HB2 PHE A 183 14.953 -1.965 10.342 1.00 0.00 H +ATOM 2774 HB3 PHE A 183 16.108 -1.523 9.195 1.00 0.00 H +ATOM 2775 HD1 PHE A 183 13.776 0.362 11.482 1.00 0.00 H +ATOM 2776 HD2 PHE A 183 17.325 0.360 9.013 1.00 0.00 H +ATOM 2777 HE1 PHE A 183 14.409 2.632 12.240 1.00 0.00 H +ATOM 2778 HE2 PHE A 183 17.907 2.510 9.782 1.00 0.00 H +ATOM 2779 HZ PHE A 183 16.573 3.733 11.425 1.00 0.00 H +ATOM 2780 N ALA A 184 13.815 -3.258 7.616 1.00 0.00 N +ATOM 2781 CA ALA A 184 13.789 -4.344 6.601 1.00 0.00 C +ATOM 2782 C ALA A 184 12.671 -4.194 5.582 1.00 0.00 C +ATOM 2783 O ALA A 184 12.828 -3.664 4.515 1.00 0.00 O +ATOM 2784 CB ALA A 184 13.914 -5.622 7.396 1.00 0.00 C +ATOM 2785 H ALA A 184 13.225 -3.493 8.401 1.00 0.00 H +ATOM 2786 HA ALA A 184 14.741 -4.197 6.091 1.00 0.00 H +ATOM 2787 HB1 ALA A 184 14.788 -5.625 8.047 1.00 0.00 H +ATOM 2788 HB2 ALA A 184 13.096 -5.862 8.074 1.00 0.00 H +ATOM 2789 HB3 ALA A 184 13.876 -6.433 6.669 1.00 0.00 H +ATOM 2790 N CYS A 185 11.473 -4.591 5.995 1.00 0.00 N +ATOM 2791 CA CYS A 185 10.400 -4.923 5.062 1.00 0.00 C +ATOM 2792 C CYS A 185 9.767 -3.801 4.274 1.00 0.00 C +ATOM 2793 O CYS A 185 9.337 -3.952 3.168 1.00 0.00 O +ATOM 2794 CB CYS A 185 9.449 -5.900 5.689 1.00 0.00 C +ATOM 2795 SG CYS A 185 10.242 -7.430 6.060 1.00 0.00 S +ATOM 2796 H CYS A 185 11.338 -4.726 6.987 1.00 0.00 H +ATOM 2797 HA CYS A 185 10.833 -5.445 4.209 1.00 0.00 H +ATOM 2798 HB2 CYS A 185 8.966 -5.512 6.586 1.00 0.00 H +ATOM 2799 HB3 CYS A 185 8.648 -6.099 4.978 1.00 0.00 H +ATOM 2800 HG CYS A 185 10.250 -7.282 7.388 1.00 0.00 H +ATOM 2801 N VAL A 186 9.617 -2.707 4.923 1.00 0.00 N +ATOM 2802 CA VAL A 186 9.116 -1.517 4.262 1.00 0.00 C +ATOM 2803 C VAL A 186 10.301 -0.764 3.647 1.00 0.00 C +ATOM 2804 O VAL A 186 10.290 -0.369 2.490 1.00 0.00 O +ATOM 2805 CB VAL A 186 8.282 -0.614 5.264 1.00 0.00 C +ATOM 2806 CG1 VAL A 186 7.911 0.716 4.786 1.00 0.00 C +ATOM 2807 CG2 VAL A 186 7.078 -1.391 5.923 1.00 0.00 C +ATOM 2808 H VAL A 186 10.036 -2.605 5.836 1.00 0.00 H +ATOM 2809 HA VAL A 186 8.493 -1.759 3.400 1.00 0.00 H +ATOM 2810 HB VAL A 186 9.004 -0.407 6.055 1.00 0.00 H +ATOM 2811 HG11 VAL A 186 8.733 1.249 4.307 1.00 0.00 H +ATOM 2812 HG12 VAL A 186 7.102 0.709 4.055 1.00 0.00 H +ATOM 2813 HG13 VAL A 186 7.701 1.381 5.624 1.00 0.00 H +ATOM 2814 HG21 VAL A 186 7.165 -2.476 5.868 1.00 0.00 H +ATOM 2815 HG22 VAL A 186 6.972 -0.958 6.917 1.00 0.00 H +ATOM 2816 HG23 VAL A 186 6.149 -1.232 5.376 1.00 0.00 H +ATOM 2817 N LEU A 187 11.362 -0.589 4.449 1.00 0.00 N +ATOM 2818 CA LEU A 187 12.504 0.282 4.085 1.00 0.00 C +ATOM 2819 C LEU A 187 13.461 -0.268 2.957 1.00 0.00 C +ATOM 2820 O LEU A 187 13.702 0.444 1.989 1.00 0.00 O +ATOM 2821 CB LEU A 187 13.212 0.918 5.250 1.00 0.00 C +ATOM 2822 CG LEU A 187 14.255 1.983 4.923 1.00 0.00 C +ATOM 2823 CD1 LEU A 187 13.633 3.231 4.232 1.00 0.00 C +ATOM 2824 CD2 LEU A 187 15.110 2.304 6.214 1.00 0.00 C +ATOM 2825 H LEU A 187 11.408 -1.033 5.356 1.00 0.00 H +ATOM 2826 HA LEU A 187 12.119 1.184 3.611 1.00 0.00 H +ATOM 2827 HB2 LEU A 187 12.439 1.260 5.938 1.00 0.00 H +ATOM 2828 HB3 LEU A 187 13.687 0.241 5.960 1.00 0.00 H +ATOM 2829 HG LEU A 187 15.031 1.548 4.294 1.00 0.00 H +ATOM 2830 HD11 LEU A 187 12.615 3.241 4.622 1.00 0.00 H +ATOM 2831 HD12 LEU A 187 14.211 4.154 4.275 1.00 0.00 H +ATOM 2832 HD13 LEU A 187 13.582 3.002 3.168 1.00 0.00 H +ATOM 2833 HD21 LEU A 187 15.219 3.369 6.416 1.00 0.00 H +ATOM 2834 HD22 LEU A 187 14.820 1.841 7.157 1.00 0.00 H +ATOM 2835 HD23 LEU A 187 16.126 1.954 6.030 1.00 0.00 H +ATOM 2836 N VAL A 188 13.937 -1.523 2.953 1.00 0.00 N +ATOM 2837 CA VAL A 188 14.827 -2.052 1.878 1.00 0.00 C +ATOM 2838 C VAL A 188 14.161 -2.147 0.493 1.00 0.00 C +ATOM 2839 O VAL A 188 14.708 -1.627 -0.477 1.00 0.00 O +ATOM 2840 CB VAL A 188 15.528 -3.370 2.333 1.00 0.00 C +ATOM 2841 CG1 VAL A 188 16.381 -4.091 1.254 1.00 0.00 C +ATOM 2842 CG2 VAL A 188 16.469 -3.129 3.507 1.00 0.00 C +ATOM 2843 H VAL A 188 13.677 -2.155 3.696 1.00 0.00 H +ATOM 2844 HA VAL A 188 15.611 -1.300 1.779 1.00 0.00 H +ATOM 2845 HB VAL A 188 14.769 -4.092 2.635 1.00 0.00 H +ATOM 2846 HG11 VAL A 188 15.805 -4.495 0.422 1.00 0.00 H +ATOM 2847 HG12 VAL A 188 17.011 -3.415 0.676 1.00 0.00 H +ATOM 2848 HG13 VAL A 188 17.080 -4.855 1.593 1.00 0.00 H +ATOM 2849 HG21 VAL A 188 17.449 -3.606 3.491 1.00 0.00 H +ATOM 2850 HG22 VAL A 188 16.701 -2.069 3.613 1.00 0.00 H +ATOM 2851 HG23 VAL A 188 15.996 -3.390 4.454 1.00 0.00 H +ATOM 2852 N PRO A 189 12.927 -2.737 0.366 1.00 0.00 N +ATOM 2853 CA PRO A 189 12.034 -2.704 -0.854 1.00 0.00 C +ATOM 2854 C PRO A 189 12.060 -1.306 -1.487 1.00 0.00 C +ATOM 2855 O PRO A 189 12.502 -1.205 -2.625 1.00 0.00 O +ATOM 2856 CB PRO A 189 10.699 -3.293 -0.344 1.00 0.00 C +ATOM 2857 CG PRO A 189 11.200 -4.465 0.537 1.00 0.00 C +ATOM 2858 CD PRO A 189 12.316 -3.680 1.319 1.00 0.00 C +ATOM 2859 HA PRO A 189 12.498 -3.401 -1.552 1.00 0.00 H +ATOM 2860 HB2 PRO A 189 10.246 -2.568 0.333 1.00 0.00 H +ATOM 2861 HB3 PRO A 189 10.065 -3.448 -1.217 1.00 0.00 H +ATOM 2862 HG2 PRO A 189 10.516 -5.092 1.109 1.00 0.00 H +ATOM 2863 HG3 PRO A 189 11.687 -5.219 -0.082 1.00 0.00 H +ATOM 2864 HD2 PRO A 189 11.906 -3.121 2.160 1.00 0.00 H +ATOM 2865 HD3 PRO A 189 12.936 -4.378 1.882 1.00 0.00 H +ATOM 2866 N LEU A 190 11.743 -0.259 -0.698 1.00 0.00 N +ATOM 2867 CA LEU A 190 11.762 1.076 -1.233 1.00 0.00 C +ATOM 2868 C LEU A 190 13.086 1.660 -1.762 1.00 0.00 C +ATOM 2869 O LEU A 190 13.080 2.418 -2.693 1.00 0.00 O +ATOM 2870 CB LEU A 190 11.056 2.159 -0.312 1.00 0.00 C +ATOM 2871 CG LEU A 190 9.561 1.903 -0.145 1.00 0.00 C +ATOM 2872 CD1 LEU A 190 9.002 2.555 1.104 1.00 0.00 C +ATOM 2873 CD2 LEU A 190 8.805 2.313 -1.370 1.00 0.00 C +ATOM 2874 H LEU A 190 11.460 -0.505 0.240 1.00 0.00 H +ATOM 2875 HA LEU A 190 11.101 1.050 -2.099 1.00 0.00 H +ATOM 2876 HB2 LEU A 190 11.684 2.105 0.578 1.00 0.00 H +ATOM 2877 HB3 LEU A 190 11.117 3.182 -0.683 1.00 0.00 H +ATOM 2878 HG LEU A 190 9.384 0.832 -0.054 1.00 0.00 H +ATOM 2879 HD11 LEU A 190 7.991 2.186 1.281 1.00 0.00 H +ATOM 2880 HD12 LEU A 190 9.592 2.336 1.994 1.00 0.00 H +ATOM 2881 HD13 LEU A 190 9.003 3.636 0.970 1.00 0.00 H +ATOM 2882 HD21 LEU A 190 9.429 2.666 -2.192 1.00 0.00 H +ATOM 2883 HD22 LEU A 190 8.163 1.556 -1.820 1.00 0.00 H +ATOM 2884 HD23 LEU A 190 8.237 3.227 -1.194 1.00 0.00 H +ATOM 2885 N LEU A 191 14.148 1.387 -1.029 1.00 0.00 N +ATOM 2886 CA LEU A 191 15.516 1.768 -1.342 1.00 0.00 C +ATOM 2887 C LEU A 191 16.032 1.065 -2.621 1.00 0.00 C +ATOM 2888 O LEU A 191 16.583 1.726 -3.453 1.00 0.00 O +ATOM 2889 CB LEU A 191 16.507 1.643 -0.102 1.00 0.00 C +ATOM 2890 CG LEU A 191 16.098 2.582 1.107 1.00 0.00 C +ATOM 2891 CD1 LEU A 191 16.998 2.241 2.316 1.00 0.00 C +ATOM 2892 CD2 LEU A 191 16.108 4.078 0.835 1.00 0.00 C +ATOM 2893 H LEU A 191 14.002 0.996 -0.109 1.00 0.00 H +ATOM 2894 HA LEU A 191 15.370 2.838 -1.487 1.00 0.00 H +ATOM 2895 HB2 LEU A 191 16.254 0.647 0.261 1.00 0.00 H +ATOM 2896 HB3 LEU A 191 17.576 1.678 -0.310 1.00 0.00 H +ATOM 2897 HG LEU A 191 15.070 2.341 1.377 1.00 0.00 H +ATOM 2898 HD11 LEU A 191 18.039 2.439 2.065 1.00 0.00 H +ATOM 2899 HD12 LEU A 191 16.656 2.647 3.268 1.00 0.00 H +ATOM 2900 HD13 LEU A 191 16.896 1.165 2.459 1.00 0.00 H +ATOM 2901 HD21 LEU A 191 15.100 4.369 1.133 1.00 0.00 H +ATOM 2902 HD22 LEU A 191 16.674 4.779 1.449 1.00 0.00 H +ATOM 2903 HD23 LEU A 191 16.257 4.344 -0.212 1.00 0.00 H +ATOM 2904 N LEU A 192 15.674 -0.224 -2.673 1.00 0.00 N +ATOM 2905 CA LEU A 192 15.836 -1.099 -3.808 1.00 0.00 C +ATOM 2906 C LEU A 192 15.015 -0.618 -5.071 1.00 0.00 C +ATOM 2907 O LEU A 192 15.570 -0.521 -6.145 1.00 0.00 O +ATOM 2908 CB LEU A 192 15.770 -2.624 -3.371 1.00 0.00 C +ATOM 2909 CG LEU A 192 16.929 -3.113 -2.433 1.00 0.00 C +ATOM 2910 CD1 LEU A 192 16.702 -4.596 -2.149 1.00 0.00 C +ATOM 2911 CD2 LEU A 192 18.345 -2.824 -2.931 1.00 0.00 C +ATOM 2912 H LEU A 192 15.169 -0.651 -1.910 1.00 0.00 H +ATOM 2913 HA LEU A 192 16.847 -0.849 -4.129 1.00 0.00 H +ATOM 2914 HB2 LEU A 192 14.848 -2.703 -2.796 1.00 0.00 H +ATOM 2915 HB3 LEU A 192 15.771 -3.230 -4.277 1.00 0.00 H +ATOM 2916 HG LEU A 192 16.941 -2.477 -1.548 1.00 0.00 H +ATOM 2917 HD11 LEU A 192 17.327 -4.848 -1.292 1.00 0.00 H +ATOM 2918 HD12 LEU A 192 15.720 -4.882 -1.772 1.00 0.00 H +ATOM 2919 HD13 LEU A 192 16.946 -4.984 -3.138 1.00 0.00 H +ATOM 2920 HD21 LEU A 192 18.949 -2.226 -2.249 1.00 0.00 H +ATOM 2921 HD22 LEU A 192 18.885 -3.747 -3.142 1.00 0.00 H +ATOM 2922 HD23 LEU A 192 18.357 -2.300 -3.886 1.00 0.00 H +ATOM 2923 N MET A 193 13.703 -0.338 -4.885 1.00 0.00 N +ATOM 2924 CA MET A 193 12.791 0.140 -5.856 1.00 0.00 C +ATOM 2925 C MET A 193 13.222 1.427 -6.549 1.00 0.00 C +ATOM 2926 O MET A 193 13.326 1.482 -7.764 1.00 0.00 O +ATOM 2927 CB MET A 193 11.394 0.384 -5.232 1.00 0.00 C +ATOM 2928 CG MET A 193 10.271 0.678 -6.184 1.00 0.00 C +ATOM 2929 SD MET A 193 8.685 1.183 -5.358 1.00 0.00 S +ATOM 2930 CE MET A 193 8.536 0.096 -3.913 1.00 0.00 C +ATOM 2931 H MET A 193 13.411 -0.580 -3.949 1.00 0.00 H +ATOM 2932 HA MET A 193 12.707 -0.561 -6.687 1.00 0.00 H +ATOM 2933 HB2 MET A 193 11.153 -0.501 -4.644 1.00 0.00 H +ATOM 2934 HB3 MET A 193 11.564 1.200 -4.530 1.00 0.00 H +ATOM 2935 HG2 MET A 193 10.341 1.606 -6.752 1.00 0.00 H +ATOM 2936 HG3 MET A 193 10.114 -0.105 -6.926 1.00 0.00 H +ATOM 2937 HE1 MET A 193 8.412 -0.924 -4.276 1.00 0.00 H +ATOM 2938 HE2 MET A 193 9.287 0.033 -3.125 1.00 0.00 H +ATOM 2939 HE3 MET A 193 7.510 0.179 -3.557 1.00 0.00 H +ATOM 2940 N LEU A 194 13.689 2.425 -5.748 1.00 0.00 N +ATOM 2941 CA LEU A 194 14.251 3.718 -6.175 1.00 0.00 C +ATOM 2942 C LEU A 194 15.556 3.620 -6.911 1.00 0.00 C +ATOM 2943 O LEU A 194 15.780 4.332 -7.860 1.00 0.00 O +ATOM 2944 CB LEU A 194 14.500 4.503 -4.857 1.00 0.00 C +ATOM 2945 CG LEU A 194 15.392 5.810 -4.809 1.00 0.00 C +ATOM 2946 CD1 LEU A 194 14.840 6.789 -5.846 1.00 0.00 C +ATOM 2947 CD2 LEU A 194 15.562 6.303 -3.381 1.00 0.00 C +ATOM 2948 H LEU A 194 13.610 2.287 -4.750 1.00 0.00 H +ATOM 2949 HA LEU A 194 13.557 4.223 -6.848 1.00 0.00 H +ATOM 2950 HB2 LEU A 194 13.512 4.831 -4.535 1.00 0.00 H +ATOM 2951 HB3 LEU A 194 14.904 3.866 -4.071 1.00 0.00 H +ATOM 2952 HG LEU A 194 16.437 5.663 -5.081 1.00 0.00 H +ATOM 2953 HD11 LEU A 194 14.817 7.771 -5.373 1.00 0.00 H +ATOM 2954 HD12 LEU A 194 15.600 6.909 -6.619 1.00 0.00 H +ATOM 2955 HD13 LEU A 194 13.877 6.523 -6.282 1.00 0.00 H +ATOM 2956 HD21 LEU A 194 15.307 5.549 -2.635 1.00 0.00 H +ATOM 2957 HD22 LEU A 194 16.622 6.538 -3.288 1.00 0.00 H +ATOM 2958 HD23 LEU A 194 14.988 7.198 -3.141 1.00 0.00 H +ATOM 2959 N GLY A 195 16.397 2.644 -6.521 1.00 0.00 N +ATOM 2960 CA GLY A 195 17.678 2.411 -7.013 1.00 0.00 C +ATOM 2961 C GLY A 195 17.597 1.798 -8.398 1.00 0.00 C +ATOM 2962 O GLY A 195 18.115 2.343 -9.323 1.00 0.00 O +ATOM 2963 H GLY A 195 16.252 2.294 -5.584 1.00 0.00 H +ATOM 2964 HA2 GLY A 195 18.360 3.261 -6.982 1.00 0.00 H +ATOM 2965 HA3 GLY A 195 18.160 1.681 -6.363 1.00 0.00 H +ATOM 2966 N VAL A 196 16.797 0.722 -8.478 1.00 0.00 N +ATOM 2967 CA VAL A 196 16.652 -0.070 -9.677 1.00 0.00 C +ATOM 2968 C VAL A 196 15.968 0.714 -10.810 1.00 0.00 C +ATOM 2969 O VAL A 196 16.284 0.545 -12.001 1.00 0.00 O +ATOM 2970 CB VAL A 196 15.936 -1.460 -9.429 1.00 0.00 C +ATOM 2971 CG1 VAL A 196 14.384 -1.501 -9.270 1.00 0.00 C +ATOM 2972 CG2 VAL A 196 16.386 -2.564 -10.388 1.00 0.00 C +ATOM 2973 H VAL A 196 16.164 0.475 -7.730 1.00 0.00 H +ATOM 2974 HA VAL A 196 17.626 -0.349 -10.079 1.00 0.00 H +ATOM 2975 HB VAL A 196 16.361 -1.764 -8.472 1.00 0.00 H +ATOM 2976 HG11 VAL A 196 13.913 -2.393 -8.858 1.00 0.00 H +ATOM 2977 HG12 VAL A 196 14.092 -0.660 -8.640 1.00 0.00 H +ATOM 2978 HG13 VAL A 196 13.973 -1.275 -10.255 1.00 0.00 H +ATOM 2979 HG21 VAL A 196 16.042 -2.345 -11.399 1.00 0.00 H +ATOM 2980 HG22 VAL A 196 17.449 -2.799 -10.335 1.00 0.00 H +ATOM 2981 HG23 VAL A 196 15.940 -3.498 -10.047 1.00 0.00 H +ATOM 2982 N TYR A 197 15.092 1.690 -10.448 1.00 0.00 N +ATOM 2983 CA TYR A 197 14.537 2.666 -11.430 1.00 0.00 C +ATOM 2984 C TYR A 197 15.725 3.584 -12.012 1.00 0.00 C +ATOM 2985 O TYR A 197 15.642 3.815 -13.183 1.00 0.00 O +ATOM 2986 CB TYR A 197 13.438 3.558 -10.844 1.00 0.00 C +ATOM 2987 CG TYR A 197 12.041 2.948 -10.803 1.00 0.00 C +ATOM 2988 CD1 TYR A 197 11.498 2.537 -12.056 1.00 0.00 C +ATOM 2989 CD2 TYR A 197 11.256 2.928 -9.671 1.00 0.00 C +ATOM 2990 CE1 TYR A 197 10.242 1.959 -12.159 1.00 0.00 C +ATOM 2991 CE2 TYR A 197 9.969 2.419 -9.743 1.00 0.00 C +ATOM 2992 CZ TYR A 197 9.486 1.915 -10.960 1.00 0.00 C +ATOM 2993 OH TYR A 197 8.296 1.480 -11.252 1.00 0.00 O +ATOM 2994 H TYR A 197 14.842 1.844 -9.482 1.00 0.00 H +ATOM 2995 HA TYR A 197 14.164 1.938 -12.151 1.00 0.00 H +ATOM 2996 HB2 TYR A 197 13.615 3.914 -9.829 1.00 0.00 H +ATOM 2997 HB3 TYR A 197 13.478 4.540 -11.315 1.00 0.00 H +ATOM 2998 HD1 TYR A 197 12.052 2.705 -12.968 1.00 0.00 H +ATOM 2999 HD2 TYR A 197 11.629 3.266 -8.715 1.00 0.00 H +ATOM 3000 HE1 TYR A 197 9.784 1.813 -13.126 1.00 0.00 H +ATOM 3001 HE2 TYR A 197 9.304 2.403 -8.892 1.00 0.00 H +ATOM 3002 HH TYR A 197 7.668 1.525 -10.528 1.00 0.00 H +ATOM 3003 N LEU A 198 16.687 4.140 -11.222 1.00 0.00 N +ATOM 3004 CA LEU A 198 17.817 5.077 -11.703 1.00 0.00 C +ATOM 3005 C LEU A 198 18.706 4.247 -12.707 1.00 0.00 C +ATOM 3006 O LEU A 198 19.134 4.838 -13.783 1.00 0.00 O +ATOM 3007 CB LEU A 198 18.677 5.525 -10.556 1.00 0.00 C +ATOM 3008 CG LEU A 198 18.068 6.669 -9.706 1.00 0.00 C +ATOM 3009 CD1 LEU A 198 18.931 6.589 -8.308 1.00 0.00 C +ATOM 3010 CD2 LEU A 198 18.035 8.092 -10.304 1.00 0.00 C +ATOM 3011 H LEU A 198 16.545 3.989 -10.233 1.00 0.00 H +ATOM 3012 HA LEU A 198 17.485 5.976 -12.221 1.00 0.00 H +ATOM 3013 HB2 LEU A 198 18.895 4.595 -10.031 1.00 0.00 H +ATOM 3014 HB3 LEU A 198 19.689 5.807 -10.845 1.00 0.00 H +ATOM 3015 HG LEU A 198 17.026 6.555 -9.410 1.00 0.00 H +ATOM 3016 HD11 LEU A 198 19.219 7.573 -7.937 1.00 0.00 H +ATOM 3017 HD12 LEU A 198 18.379 6.207 -7.449 1.00 0.00 H +ATOM 3018 HD13 LEU A 198 19.870 6.074 -8.514 1.00 0.00 H +ATOM 3019 HD21 LEU A 198 17.313 8.148 -11.118 1.00 0.00 H +ATOM 3020 HD22 LEU A 198 17.783 8.862 -9.574 1.00 0.00 H +ATOM 3021 HD23 LEU A 198 19.045 8.375 -10.601 1.00 0.00 H +ATOM 3022 N ARG A 199 18.843 2.978 -12.525 1.00 0.00 N +ATOM 3023 CA ARG A 199 19.484 2.098 -13.531 1.00 0.00 C +ATOM 3024 C ARG A 199 18.765 2.105 -14.877 1.00 0.00 C +ATOM 3025 O ARG A 199 19.418 1.985 -15.913 1.00 0.00 O +ATOM 3026 CB ARG A 199 19.838 0.717 -13.010 1.00 0.00 C +ATOM 3027 CG ARG A 199 20.619 0.671 -11.700 1.00 0.00 C +ATOM 3028 CD ARG A 199 20.790 -0.735 -11.069 1.00 0.00 C +ATOM 3029 NE ARG A 199 21.421 -1.600 -12.052 1.00 0.00 N +ATOM 3030 CZ ARG A 199 22.748 -1.771 -12.213 1.00 0.00 C +ATOM 3031 NH1 ARG A 199 23.673 -1.167 -11.467 1.00 0.00 N1+ +ATOM 3032 NH2 ARG A 199 23.156 -2.738 -12.982 1.00 0.00 N1+ +ATOM 3033 H ARG A 199 18.408 2.607 -11.693 1.00 0.00 H +ATOM 3034 HA ARG A 199 20.440 2.587 -13.715 1.00 0.00 H +ATOM 3035 HB2 ARG A 199 18.874 0.238 -12.839 1.00 0.00 H +ATOM 3036 HB3 ARG A 199 20.366 0.199 -13.811 1.00 0.00 H +ATOM 3037 HG2 ARG A 199 21.573 1.195 -11.662 1.00 0.00 H +ATOM 3038 HG3 ARG A 199 20.036 1.295 -11.021 1.00 0.00 H +ATOM 3039 HD2 ARG A 199 21.563 -0.591 -10.315 1.00 0.00 H +ATOM 3040 HD3 ARG A 199 19.847 -1.046 -10.620 1.00 0.00 H +ATOM 3041 HE ARG A 199 20.774 -2.140 -12.608 1.00 0.00 H +ATOM 3042 HH11 ARG A 199 23.477 -0.385 -10.859 1.00 0.00 H +ATOM 3043 HH12 ARG A 199 24.644 -1.401 -11.619 1.00 0.00 H +ATOM 3044 HH21 ARG A 199 22.461 -3.224 -13.532 1.00 0.00 H +ATOM 3045 HH22 ARG A 199 24.095 -3.109 -12.951 1.00 0.00 H +ATOM 3046 N ILE A 200 17.443 2.264 -14.834 1.00 0.00 N +ATOM 3047 CA ILE A 200 16.613 2.388 -16.061 1.00 0.00 C +ATOM 3048 C ILE A 200 16.762 3.752 -16.659 1.00 0.00 C +ATOM 3049 O ILE A 200 16.868 3.940 -17.898 1.00 0.00 O +ATOM 3050 CB ILE A 200 15.073 2.107 -15.725 1.00 0.00 C +ATOM 3051 CG1 ILE A 200 14.900 0.733 -15.149 1.00 0.00 C +ATOM 3052 CG2 ILE A 200 14.175 2.348 -16.994 1.00 0.00 C +ATOM 3053 CD1 ILE A 200 13.573 0.476 -14.396 1.00 0.00 C +ATOM 3054 H ILE A 200 17.011 2.380 -13.928 1.00 0.00 H +ATOM 3055 HA ILE A 200 16.883 1.723 -16.881 1.00 0.00 H +ATOM 3056 HB ILE A 200 14.678 2.787 -14.970 1.00 0.00 H +ATOM 3057 HG12 ILE A 200 14.934 0.077 -16.018 1.00 0.00 H +ATOM 3058 HG13 ILE A 200 15.732 0.537 -14.472 1.00 0.00 H +ATOM 3059 HG21 ILE A 200 13.129 2.065 -16.883 1.00 0.00 H +ATOM 3060 HG22 ILE A 200 14.172 3.393 -17.307 1.00 0.00 H +ATOM 3061 HG23 ILE A 200 14.678 1.843 -17.819 1.00 0.00 H +ATOM 3062 HD11 ILE A 200 13.777 -0.016 -13.445 1.00 0.00 H +ATOM 3063 HD12 ILE A 200 12.824 1.267 -14.355 1.00 0.00 H +ATOM 3064 HD13 ILE A 200 12.973 -0.239 -14.960 1.00 0.00 H +ATOM 3065 N PHE A 201 16.924 4.766 -15.814 1.00 0.00 N +ATOM 3066 CA PHE A 201 17.067 6.160 -16.226 1.00 0.00 C +ATOM 3067 C PHE A 201 18.375 6.399 -17.005 1.00 0.00 C +ATOM 3068 O PHE A 201 18.427 7.215 -17.851 1.00 0.00 O +ATOM 3069 CB PHE A 201 17.031 7.197 -15.138 1.00 0.00 C +ATOM 3070 CG PHE A 201 15.607 7.495 -14.515 1.00 0.00 C +ATOM 3071 CD1 PHE A 201 14.441 6.712 -14.840 1.00 0.00 C +ATOM 3072 CD2 PHE A 201 15.461 8.588 -13.630 1.00 0.00 C +ATOM 3073 CE1 PHE A 201 13.205 7.034 -14.245 1.00 0.00 C +ATOM 3074 CE2 PHE A 201 14.246 8.799 -13.007 1.00 0.00 C +ATOM 3075 CZ PHE A 201 13.104 8.031 -13.329 1.00 0.00 C +ATOM 3076 H PHE A 201 17.212 4.466 -14.894 1.00 0.00 H +ATOM 3077 HA PHE A 201 16.282 6.322 -16.966 1.00 0.00 H +ATOM 3078 HB2 PHE A 201 17.688 6.817 -14.355 1.00 0.00 H +ATOM 3079 HB3 PHE A 201 17.481 8.131 -15.476 1.00 0.00 H +ATOM 3080 HD1 PHE A 201 14.440 5.878 -15.526 1.00 0.00 H +ATOM 3081 HD2 PHE A 201 16.304 9.185 -13.314 1.00 0.00 H +ATOM 3082 HE1 PHE A 201 12.318 6.535 -14.606 1.00 0.00 H +ATOM 3083 HE2 PHE A 201 14.137 9.614 -12.307 1.00 0.00 H +ATOM 3084 HZ PHE A 201 12.219 8.323 -12.783 1.00 0.00 H +ATOM 3085 N ALA A 202 19.386 5.583 -16.689 1.00 0.00 N +ATOM 3086 CA ALA A 202 20.725 5.468 -17.261 1.00 0.00 C +ATOM 3087 C ALA A 202 20.825 4.680 -18.595 1.00 0.00 C +ATOM 3088 O ALA A 202 21.579 5.072 -19.490 1.00 0.00 O +ATOM 3089 CB ALA A 202 21.548 4.818 -16.114 1.00 0.00 C +ATOM 3090 H ALA A 202 19.346 5.103 -15.800 1.00 0.00 H +ATOM 3091 HA ALA A 202 21.033 6.502 -17.419 1.00 0.00 H +ATOM 3092 HB1 ALA A 202 22.574 4.560 -16.376 1.00 0.00 H +ATOM 3093 HB2 ALA A 202 21.464 5.326 -15.153 1.00 0.00 H +ATOM 3094 HB3 ALA A 202 21.192 3.808 -15.907 1.00 0.00 H +ATOM 3095 N ALA A 203 19.982 3.640 -18.652 1.00 0.00 N +ATOM 3096 CA ALA A 203 19.967 2.789 -19.819 1.00 0.00 C +ATOM 3097 C ALA A 203 19.083 3.510 -20.826 1.00 0.00 C +ATOM 3098 O ALA A 203 19.362 3.413 -21.995 1.00 0.00 O +ATOM 3099 CB ALA A 203 19.403 1.395 -19.449 1.00 0.00 C +ATOM 3100 H ALA A 203 19.614 3.268 -17.788 1.00 0.00 H +ATOM 3101 HA ALA A 203 20.985 2.707 -20.198 1.00 0.00 H +ATOM 3102 HB1 ALA A 203 18.408 1.298 -19.017 1.00 0.00 H +ATOM 3103 HB2 ALA A 203 19.434 0.723 -20.307 1.00 0.00 H +ATOM 3104 HB3 ALA A 203 20.029 0.954 -18.673 1.00 0.00 H +ATOM 3105 N ALA A 204 17.993 4.253 -20.404 1.00 0.00 N +ATOM 3106 CA ALA A 204 17.145 5.111 -21.261 1.00 0.00 C +ATOM 3107 C ALA A 204 17.836 6.356 -21.913 1.00 0.00 C +ATOM 3108 O ALA A 204 17.268 6.931 -22.809 1.00 0.00 O +ATOM 3109 CB ALA A 204 15.952 5.560 -20.450 1.00 0.00 C +ATOM 3110 H ALA A 204 17.710 4.065 -19.453 1.00 0.00 H +ATOM 3111 HA ALA A 204 16.655 4.490 -22.011 1.00 0.00 H +ATOM 3112 HB1 ALA A 204 15.162 6.180 -20.874 1.00 0.00 H +ATOM 3113 HB2 ALA A 204 15.317 4.691 -20.279 1.00 0.00 H +ATOM 3114 HB3 ALA A 204 16.158 5.962 -19.458 1.00 0.00 H +ATOM 3115 N ARG A 205 19.064 6.704 -21.403 1.00 0.00 N +ATOM 3116 CA ARG A 205 19.830 7.861 -21.837 1.00 0.00 C +ATOM 3117 C ARG A 205 20.546 7.570 -23.202 1.00 0.00 C +ATOM 3118 O ARG A 205 20.734 8.495 -23.961 1.00 0.00 O +ATOM 3119 CB ARG A 205 20.893 8.210 -20.725 1.00 0.00 C +ATOM 3120 CG ARG A 205 21.874 9.393 -20.984 1.00 0.00 C +ATOM 3121 CD ARG A 205 22.500 9.837 -19.748 1.00 0.00 C +ATOM 3122 NE ARG A 205 23.331 8.816 -19.068 1.00 0.00 N +ATOM 3123 CZ ARG A 205 23.174 8.420 -17.799 1.00 0.00 C +ATOM 3124 NH1 ARG A 205 22.299 8.950 -17.006 1.00 0.00 N1+ +ATOM 3125 NH2 ARG A 205 23.896 7.431 -17.441 1.00 0.00 N1+ +ATOM 3126 H ARG A 205 19.444 6.141 -20.656 1.00 0.00 H +ATOM 3127 HA ARG A 205 19.137 8.701 -21.886 1.00 0.00 H +ATOM 3128 HB2 ARG A 205 20.368 8.476 -19.807 1.00 0.00 H +ATOM 3129 HB3 ARG A 205 21.475 7.305 -20.546 1.00 0.00 H +ATOM 3130 HG2 ARG A 205 22.561 9.177 -21.802 1.00 0.00 H +ATOM 3131 HG3 ARG A 205 21.279 10.249 -21.303 1.00 0.00 H +ATOM 3132 HD2 ARG A 205 23.248 10.476 -20.218 1.00 0.00 H +ATOM 3133 HD3 ARG A 205 21.917 10.551 -19.167 1.00 0.00 H +ATOM 3134 HE ARG A 205 24.076 8.465 -19.653 1.00 0.00 H +ATOM 3135 HH11 ARG A 205 21.684 9.697 -17.294 1.00 0.00 H +ATOM 3136 HH12 ARG A 205 22.373 8.792 -16.012 1.00 0.00 H +ATOM 3137 HH21 ARG A 205 24.681 7.243 -18.048 1.00 0.00 H +ATOM 3138 HH22 ARG A 205 24.134 7.189 -16.490 1.00 0.00 H +ATOM 3139 N ARG A 206 20.855 6.299 -23.431 1.00 0.00 N +ATOM 3140 CA ARG A 206 21.406 5.760 -24.619 1.00 0.00 C +ATOM 3141 C ARG A 206 20.282 5.616 -25.705 1.00 0.00 C +ATOM 3142 O ARG A 206 20.443 6.010 -26.860 1.00 0.00 O +ATOM 3143 CB ARG A 206 21.965 4.381 -24.334 1.00 0.00 C +ATOM 3144 CG ARG A 206 22.536 3.641 -25.593 1.00 0.00 C +ATOM 3145 CD ARG A 206 23.395 2.484 -25.082 1.00 0.00 C +ATOM 3146 NE ARG A 206 23.775 1.534 -26.217 1.00 0.00 N +ATOM 3147 CZ ARG A 206 24.783 0.654 -26.052 1.00 0.00 C +ATOM 3148 NH1 ARG A 206 25.523 0.686 -24.964 1.00 0.00 N1+ +ATOM 3149 NH2 ARG A 206 25.026 -0.180 -27.073 1.00 0.00 N1+ +ATOM 3150 H ARG A 206 20.880 5.631 -22.674 1.00 0.00 H +ATOM 3151 HA ARG A 206 22.191 6.433 -24.965 1.00 0.00 H +ATOM 3152 HB2 ARG A 206 22.664 4.435 -23.500 1.00 0.00 H +ATOM 3153 HB3 ARG A 206 21.217 3.735 -23.876 1.00 0.00 H +ATOM 3154 HG2 ARG A 206 21.744 3.192 -26.193 1.00 0.00 H +ATOM 3155 HG3 ARG A 206 23.019 4.470 -26.110 1.00 0.00 H +ATOM 3156 HD2 ARG A 206 24.224 2.818 -24.458 1.00 0.00 H +ATOM 3157 HD3 ARG A 206 22.884 1.789 -24.417 1.00 0.00 H +ATOM 3158 HE ARG A 206 23.227 1.489 -27.064 1.00 0.00 H +ATOM 3159 HH11 ARG A 206 25.758 1.563 -24.522 1.00 0.00 H +ATOM 3160 HH12 ARG A 206 26.197 -0.025 -24.717 1.00 0.00 H +ATOM 3161 HH21 ARG A 206 24.692 0.002 -28.009 1.00 0.00 H +ATOM 3162 HH22 ARG A 206 25.680 -0.946 -27.010 1.00 0.00 H +ATOM 3163 N GLN A 207 19.071 5.148 -25.289 1.00 0.00 N +ATOM 3164 CA GLN A 207 17.901 4.956 -26.126 1.00 0.00 C +ATOM 3165 C GLN A 207 17.341 6.269 -26.623 1.00 0.00 C +ATOM 3166 O GLN A 207 17.217 6.375 -27.824 1.00 0.00 O +ATOM 3167 CB GLN A 207 16.794 4.089 -25.368 1.00 0.00 C +ATOM 3168 CG GLN A 207 17.346 2.621 -25.058 1.00 0.00 C +ATOM 3169 CD GLN A 207 16.340 1.778 -24.267 1.00 0.00 C +ATOM 3170 NE2 GLN A 207 16.700 0.507 -24.129 1.00 0.00 N +ATOM 3171 OE1 GLN A 207 15.373 2.330 -23.719 1.00 0.00 O +ATOM 3172 H GLN A 207 18.995 5.075 -24.285 1.00 0.00 H +ATOM 3173 HA GLN A 207 18.248 4.470 -27.038 1.00 0.00 H +ATOM 3174 HB2 GLN A 207 16.509 4.632 -24.467 1.00 0.00 H +ATOM 3175 HB3 GLN A 207 15.925 3.812 -25.965 1.00 0.00 H +ATOM 3176 HG2 GLN A 207 17.489 2.072 -25.989 1.00 0.00 H +ATOM 3177 HG3 GLN A 207 18.274 2.552 -24.491 1.00 0.00 H +ATOM 3178 HE21 GLN A 207 17.583 0.200 -24.511 1.00 0.00 H +ATOM 3179 HE22 GLN A 207 16.117 -0.242 -23.786 1.00 0.00 H +ATOM 3180 N LEU A 208 16.948 7.178 -25.739 1.00 0.00 N +ATOM 3181 CA LEU A 208 16.310 8.466 -25.974 1.00 0.00 C +ATOM 3182 C LEU A 208 16.648 9.279 -24.730 1.00 0.00 C +ATOM 3183 O LEU A 208 16.170 10.374 -24.556 1.00 0.00 O +ATOM 3184 CB LEU A 208 14.753 8.364 -26.231 1.00 0.00 C +ATOM 3185 CG LEU A 208 13.752 7.984 -25.121 1.00 0.00 C +ATOM 3186 CD1 LEU A 208 12.210 8.109 -25.515 1.00 0.00 C +ATOM 3187 CD2 LEU A 208 14.057 6.586 -24.499 1.00 0.00 C +ATOM 3188 H LEU A 208 17.135 7.052 -24.755 1.00 0.00 H +ATOM 3189 HA LEU A 208 16.620 8.874 -26.937 1.00 0.00 H +ATOM 3190 HB2 LEU A 208 14.416 9.385 -26.406 1.00 0.00 H +ATOM 3191 HB3 LEU A 208 14.541 7.805 -27.142 1.00 0.00 H +ATOM 3192 HG LEU A 208 13.901 8.670 -24.287 1.00 0.00 H +ATOM 3193 HD11 LEU A 208 11.802 9.060 -25.173 1.00 0.00 H +ATOM 3194 HD12 LEU A 208 11.996 8.144 -26.583 1.00 0.00 H +ATOM 3195 HD13 LEU A 208 11.586 7.305 -25.125 1.00 0.00 H +ATOM 3196 HD21 LEU A 208 14.381 5.925 -25.303 1.00 0.00 H +ATOM 3197 HD22 LEU A 208 14.820 6.631 -23.722 1.00 0.00 H +ATOM 3198 HD23 LEU A 208 13.164 6.208 -24.001 1.00 0.00 H +ATOM 3199 N NME A 208A 17.583 8.788 -23.707 1.00 0.00 N +ATOM 3200 CA NME A 208A 17.888 9.616 -22.532 1.00 0.00 C +ATOM 3201 H NME A 208A 18.016 7.882 -23.813 1.00 0.00 H +ATOM 3202 1HA NME A 208A 18.167 8.974 -21.697 1.00 0.00 H +ATOM 3203 2HA NME A 208A 17.009 10.202 -22.262 1.00 0.00 H +ATOM 3204 3HA NME A 208A 18.714 10.288 -22.765 1.00 0.00 H +TER +ATOM 3214 CH3 ACE A 219 9.941 4.732 -38.713 0.00 0.00 C +ATOM 3216 C ACE A 219 11.043 3.915 -38.014 0.00 0.00 C +ATOM 3215 O ACE A 219 9.089 4.164 -39.354 0.00 0.00 O +ATOM 3217 HH31 ACE A 219 11.348 3.089 -38.656 0.00 0.00 H +ATOM 3219 HH32 ACE A 219 10.662 3.521 -37.071 0.00 0.00 H +ATOM 3220 HH33 ACE A 219 11.901 4.558 -37.817 0.00 0.00 H +ATOM 3205 N GLU A 219 9.932 6.197 -38.597 1.00 0.00 N +ATOM 3206 CA GLU A 219 10.440 6.597 -37.279 1.00 0.00 C +ATOM 3207 C GLU A 219 9.540 6.216 -36.004 1.00 0.00 C +ATOM 3208 O GLU A 219 9.629 6.744 -34.905 1.00 0.00 O +ATOM 3209 CB GLU A 219 11.034 7.992 -37.230 1.00 0.00 C +ATOM 3210 CG GLU A 219 12.217 8.231 -38.146 1.00 0.00 C +ATOM 3211 CD GLU A 219 12.664 9.683 -38.179 1.00 0.00 C +ATOM 3212 OE1 GLU A 219 12.175 10.532 -37.421 1.00 0.00 O +ATOM 3213 OE2 GLU A 219 13.679 9.859 -38.896 1.00 0.00 O1- +ATOM 3218 H GLU A 219 9.622 6.834 -39.317 1.00 0.00 H +ATOM 3221 HA GLU A 219 11.282 5.966 -36.992 1.00 0.00 H +ATOM 3222 HB2 GLU A 219 10.310 8.723 -37.591 1.00 0.00 H +ATOM 3223 HB3 GLU A 219 11.399 8.256 -36.238 1.00 0.00 H +ATOM 3224 HG2 GLU A 219 13.036 7.516 -38.066 1.00 0.00 H +ATOM 3225 HG3 GLU A 219 11.923 7.963 -39.161 1.00 0.00 H +ATOM 3226 N ARG A 220 8.576 5.329 -36.205 1.00 0.00 N +ATOM 3227 CA ARG A 220 7.626 4.671 -35.214 1.00 0.00 C +ATOM 3228 C ARG A 220 8.319 4.033 -33.949 1.00 0.00 C +ATOM 3229 O ARG A 220 7.631 3.726 -32.958 1.00 0.00 O +ATOM 3230 CB ARG A 220 6.757 3.667 -35.992 1.00 0.00 C +ATOM 3231 CG ARG A 220 5.944 4.387 -37.130 1.00 0.00 C +ATOM 3232 CD ARG A 220 4.924 3.453 -37.774 1.00 0.00 C +ATOM 3233 NE ARG A 220 4.323 4.034 -38.996 1.00 0.00 N +ATOM 3234 CZ ARG A 220 3.400 3.482 -39.788 1.00 0.00 C +ATOM 3235 NH1 ARG A 220 2.769 2.364 -39.423 1.00 0.00 N1+ +ATOM 3236 NH2 ARG A 220 3.082 4.026 -40.965 1.00 0.00 N1+ +ATOM 3237 H ARG A 220 8.517 5.088 -37.184 1.00 0.00 H +ATOM 3238 HA ARG A 220 6.999 5.515 -34.927 1.00 0.00 H +ATOM 3239 HB2 ARG A 220 7.289 2.832 -36.448 1.00 0.00 H +ATOM 3240 HB3 ARG A 220 6.115 3.152 -35.277 1.00 0.00 H +ATOM 3241 HG2 ARG A 220 5.281 5.132 -36.690 1.00 0.00 H +ATOM 3242 HG3 ARG A 220 6.610 4.817 -37.878 1.00 0.00 H +ATOM 3243 HD2 ARG A 220 5.237 2.433 -37.996 1.00 0.00 H +ATOM 3244 HD3 ARG A 220 4.169 3.457 -36.987 1.00 0.00 H +ATOM 3245 HE ARG A 220 4.741 4.918 -39.246 1.00 0.00 H +ATOM 3246 HH11 ARG A 220 2.950 1.788 -38.614 1.00 0.00 H +ATOM 3247 HH12 ARG A 220 2.068 2.065 -40.086 1.00 0.00 H +ATOM 3248 HH21 ARG A 220 3.546 4.858 -41.300 1.00 0.00 H +ATOM 3249 HH22 ARG A 220 2.392 3.536 -41.517 1.00 0.00 H +ATOM 3250 N ALA A 221 9.584 3.606 -34.012 1.00 0.00 N +ATOM 3251 CA ALA A 221 10.359 3.013 -32.950 1.00 0.00 C +ATOM 3252 C ALA A 221 10.301 3.859 -31.612 1.00 0.00 C +ATOM 3253 O ALA A 221 10.193 3.267 -30.538 1.00 0.00 O +ATOM 3254 CB ALA A 221 11.805 2.805 -33.405 1.00 0.00 C +ATOM 3255 H ALA A 221 9.903 3.476 -34.961 1.00 0.00 H +ATOM 3256 HA ALA A 221 10.025 2.002 -32.717 1.00 0.00 H +ATOM 3257 HB1 ALA A 221 12.378 2.253 -32.661 1.00 0.00 H +ATOM 3258 HB2 ALA A 221 11.761 2.292 -34.366 1.00 0.00 H +ATOM 3259 HB3 ALA A 221 12.228 3.797 -33.570 1.00 0.00 H +ATOM 3260 N ARG A 222 10.427 5.240 -31.767 1.00 0.00 N +ATOM 3261 CA ARG A 222 10.321 6.274 -30.706 1.00 0.00 C +ATOM 3262 C ARG A 222 9.013 6.114 -29.928 1.00 0.00 C +ATOM 3263 O ARG A 222 8.968 6.155 -28.702 1.00 0.00 O +ATOM 3264 CB ARG A 222 10.586 7.605 -31.316 1.00 0.00 C +ATOM 3265 CG ARG A 222 11.020 8.698 -30.235 1.00 0.00 C +ATOM 3266 CD ARG A 222 11.006 10.150 -30.877 1.00 0.00 C +ATOM 3267 NE ARG A 222 11.799 10.334 -32.123 1.00 0.00 N +ATOM 3268 CZ ARG A 222 11.354 10.403 -33.401 1.00 0.00 C +ATOM 3269 NH1 ARG A 222 10.112 10.175 -33.743 1.00 0.00 N1+ +ATOM 3270 NH2 ARG A 222 12.197 10.609 -34.415 1.00 0.00 N1+ +ATOM 3271 H ARG A 222 10.533 5.506 -32.735 1.00 0.00 H +ATOM 3272 HA ARG A 222 11.141 6.171 -29.996 1.00 0.00 H +ATOM 3273 HB2 ARG A 222 11.282 7.531 -32.151 1.00 0.00 H +ATOM 3274 HB3 ARG A 222 9.691 7.989 -31.807 1.00 0.00 H +ATOM 3275 HG2 ARG A 222 10.185 8.554 -29.549 1.00 0.00 H +ATOM 3276 HG3 ARG A 222 11.954 8.372 -29.778 1.00 0.00 H +ATOM 3277 HD2 ARG A 222 10.031 10.630 -30.794 1.00 0.00 H +ATOM 3278 HD3 ARG A 222 11.657 10.741 -30.232 1.00 0.00 H +ATOM 3279 HE ARG A 222 12.761 10.038 -32.042 1.00 0.00 H +ATOM 3280 HH11 ARG A 222 9.409 9.913 -33.067 1.00 0.00 H +ATOM 3281 HH12 ARG A 222 9.793 10.211 -34.701 1.00 0.00 H +ATOM 3282 HH21 ARG A 222 13.136 10.870 -34.147 1.00 0.00 H +ATOM 3283 HH22 ARG A 222 11.995 10.696 -35.400 1.00 0.00 H +ATOM 3284 N SER A 223 7.880 6.041 -30.596 1.00 0.00 N +ATOM 3285 CA SER A 223 6.606 5.977 -29.923 1.00 0.00 C +ATOM 3286 C SER A 223 6.464 4.752 -29.026 1.00 0.00 C +ATOM 3287 O SER A 223 5.860 4.870 -27.911 1.00 0.00 O +ATOM 3288 CB SER A 223 5.508 6.066 -31.001 1.00 0.00 C +ATOM 3289 OG SER A 223 5.435 7.316 -31.653 1.00 0.00 O +ATOM 3290 H SER A 223 7.846 6.086 -31.605 1.00 0.00 H +ATOM 3291 HA SER A 223 6.508 6.857 -29.286 1.00 0.00 H +ATOM 3292 HB2 SER A 223 5.606 5.208 -31.667 1.00 0.00 H +ATOM 3293 HB3 SER A 223 4.544 5.886 -30.526 1.00 0.00 H +ATOM 3294 HG SER A 223 5.330 7.990 -30.977 1.00 0.00 H +ATOM 3295 N THR A 224 6.999 3.582 -29.443 1.00 0.00 N +ATOM 3296 CA THR A 224 7.190 2.404 -28.547 1.00 0.00 C +ATOM 3297 C THR A 224 8.041 2.723 -27.250 1.00 0.00 C +ATOM 3298 O THR A 224 7.591 2.514 -26.124 1.00 0.00 O +ATOM 3299 CB THR A 224 7.792 1.132 -29.284 1.00 0.00 C +ATOM 3300 CG2 THR A 224 8.413 -0.005 -28.418 1.00 0.00 C +ATOM 3301 OG1 THR A 224 6.766 0.408 -30.051 1.00 0.00 O +ATOM 3302 H THR A 224 7.547 3.704 -30.282 1.00 0.00 H +ATOM 3303 HA THR A 224 6.166 2.139 -28.285 1.00 0.00 H +ATOM 3304 HB THR A 224 8.578 1.468 -29.959 1.00 0.00 H +ATOM 3305 HG1 THR A 224 7.277 -0.166 -30.627 1.00 0.00 H +ATOM 3306 HG21 THR A 224 7.923 -0.482 -27.569 1.00 0.00 H +ATOM 3307 HG22 THR A 224 8.742 -0.851 -29.021 1.00 0.00 H +ATOM 3308 HG23 THR A 224 9.384 0.338 -28.061 1.00 0.00 H +ATOM 3309 N LEU A 225 9.223 3.392 -27.521 1.00 0.00 N +ATOM 3310 CA LEU A 225 10.170 3.694 -26.456 1.00 0.00 C +ATOM 3311 C LEU A 225 9.562 4.708 -25.438 1.00 0.00 C +ATOM 3312 O LEU A 225 9.834 4.584 -24.243 1.00 0.00 O +ATOM 3313 CB LEU A 225 11.529 4.225 -27.068 1.00 0.00 C +ATOM 3314 CG LEU A 225 12.520 3.224 -27.627 1.00 0.00 C +ATOM 3315 CD1 LEU A 225 13.393 3.867 -28.646 1.00 0.00 C +ATOM 3316 CD2 LEU A 225 13.356 2.462 -26.580 1.00 0.00 C +ATOM 3317 H LEU A 225 9.531 3.467 -28.480 1.00 0.00 H +ATOM 3318 HA LEU A 225 10.316 2.739 -25.951 1.00 0.00 H +ATOM 3319 HB2 LEU A 225 11.211 4.954 -27.813 1.00 0.00 H +ATOM 3320 HB3 LEU A 225 12.081 4.839 -26.356 1.00 0.00 H +ATOM 3321 HG LEU A 225 12.040 2.411 -28.172 1.00 0.00 H +ATOM 3322 HD11 LEU A 225 14.177 3.163 -28.924 1.00 0.00 H +ATOM 3323 HD12 LEU A 225 12.821 4.143 -29.532 1.00 0.00 H +ATOM 3324 HD13 LEU A 225 13.892 4.700 -28.150 1.00 0.00 H +ATOM 3325 HD21 LEU A 225 13.646 2.972 -25.662 1.00 0.00 H +ATOM 3326 HD22 LEU A 225 12.786 1.635 -26.156 1.00 0.00 H +ATOM 3327 HD23 LEU A 225 14.244 2.040 -27.049 1.00 0.00 H +ATOM 3328 N GLN A 226 8.803 5.695 -25.945 1.00 0.00 N +ATOM 3329 CA GLN A 226 8.269 6.812 -25.126 1.00 0.00 C +ATOM 3330 C GLN A 226 7.246 6.218 -24.182 1.00 0.00 C +ATOM 3331 O GLN A 226 7.211 6.470 -23.016 1.00 0.00 O +ATOM 3332 CB GLN A 226 7.751 8.065 -25.979 1.00 0.00 C +ATOM 3333 CG GLN A 226 8.969 8.727 -26.616 1.00 0.00 C +ATOM 3334 CD GLN A 226 8.720 9.996 -27.486 1.00 0.00 C +ATOM 3335 NE2 GLN A 226 7.532 10.149 -28.037 1.00 0.00 N +ATOM 3336 OE1 GLN A 226 9.606 10.732 -27.824 1.00 0.00 O +ATOM 3337 H GLN A 226 8.794 5.686 -26.955 1.00 0.00 H +ATOM 3338 HA GLN A 226 9.045 7.164 -24.445 1.00 0.00 H +ATOM 3339 HB2 GLN A 226 7.111 7.691 -26.778 1.00 0.00 H +ATOM 3340 HB3 GLN A 226 7.163 8.660 -25.280 1.00 0.00 H +ATOM 3341 HG2 GLN A 226 9.602 9.066 -25.796 1.00 0.00 H +ATOM 3342 HG3 GLN A 226 9.648 8.031 -27.108 1.00 0.00 H +ATOM 3343 HE21 GLN A 226 6.771 9.552 -27.746 1.00 0.00 H +ATOM 3344 HE22 GLN A 226 7.377 10.806 -28.788 1.00 0.00 H +ATOM 3345 N LYS A 227 6.300 5.520 -24.783 1.00 0.00 N +ATOM 3346 CA LYS A 227 5.327 4.675 -24.101 1.00 0.00 C +ATOM 3347 C LYS A 227 5.939 3.730 -23.035 1.00 0.00 C +ATOM 3348 O LYS A 227 5.478 3.803 -21.887 1.00 0.00 O +ATOM 3349 CB LYS A 227 4.460 3.904 -25.074 1.00 0.00 C +ATOM 3350 CG LYS A 227 3.401 4.634 -25.860 1.00 0.00 C +ATOM 3351 CD LYS A 227 2.442 3.654 -26.627 1.00 0.00 C +ATOM 3352 CE LYS A 227 2.964 3.050 -27.958 1.00 0.00 C +ATOM 3353 NZ LYS A 227 2.014 2.107 -28.431 1.00 0.00 N1+ +ATOM 3354 H LYS A 227 6.345 5.382 -25.783 1.00 0.00 H +ATOM 3355 HA LYS A 227 4.633 5.382 -23.647 1.00 0.00 H +ATOM 3356 HB2 LYS A 227 5.032 3.401 -25.854 1.00 0.00 H +ATOM 3357 HB3 LYS A 227 3.966 3.142 -24.471 1.00 0.00 H +ATOM 3358 HG2 LYS A 227 2.928 5.173 -25.038 1.00 0.00 H +ATOM 3359 HG3 LYS A 227 3.912 5.322 -26.534 1.00 0.00 H +ATOM 3360 HD2 LYS A 227 2.115 2.868 -25.946 1.00 0.00 H +ATOM 3361 HD3 LYS A 227 1.553 4.206 -26.931 1.00 0.00 H +ATOM 3362 HE2 LYS A 227 3.164 3.896 -28.616 1.00 0.00 H +ATOM 3363 HE3 LYS A 227 3.865 2.468 -27.764 1.00 0.00 H +ATOM 3364 HZ1 LYS A 227 1.197 2.519 -28.860 1.00 0.00 H +ATOM 3365 HZ2 LYS A 227 2.586 1.636 -29.117 1.00 0.00 H +ATOM 3366 HZ3 LYS A 227 1.644 1.452 -27.758 1.00 0.00 H +ATOM 3367 N GLU A 228 7.022 3.020 -23.287 1.00 0.00 N +ATOM 3368 CA GLU A 228 7.764 2.367 -22.269 1.00 0.00 C +ATOM 3369 C GLU A 228 8.280 3.267 -21.168 1.00 0.00 C +ATOM 3370 O GLU A 228 8.082 2.908 -20.041 1.00 0.00 O +ATOM 3371 CB GLU A 228 8.896 1.508 -22.920 1.00 0.00 C +ATOM 3372 CG GLU A 228 8.253 0.384 -23.803 1.00 0.00 C +ATOM 3373 CD GLU A 228 7.289 -0.564 -23.033 1.00 0.00 C +ATOM 3374 OE1 GLU A 228 7.871 -1.395 -22.301 1.00 0.00 O +ATOM 3375 OE2 GLU A 228 6.057 -0.326 -23.144 1.00 0.00 O1- +ATOM 3376 H GLU A 228 7.348 2.940 -24.239 1.00 0.00 H +ATOM 3377 HA GLU A 228 7.040 1.695 -21.807 1.00 0.00 H +ATOM 3378 HB2 GLU A 228 9.473 2.186 -23.549 1.00 0.00 H +ATOM 3379 HB3 GLU A 228 9.589 1.090 -22.190 1.00 0.00 H +ATOM 3380 HG2 GLU A 228 7.655 0.746 -24.640 1.00 0.00 H +ATOM 3381 HG3 GLU A 228 9.052 -0.188 -24.275 1.00 0.00 H +ATOM 3382 N VAL A 229 8.821 4.412 -21.505 1.00 0.00 N +ATOM 3383 CA VAL A 229 9.468 5.297 -20.526 1.00 0.00 C +ATOM 3384 C VAL A 229 8.439 5.938 -19.532 1.00 0.00 C +ATOM 3385 O VAL A 229 8.728 6.045 -18.315 1.00 0.00 O +ATOM 3386 CB VAL A 229 10.311 6.393 -21.119 1.00 0.00 C +ATOM 3387 CG1 VAL A 229 10.454 7.738 -20.330 1.00 0.00 C +ATOM 3388 CG2 VAL A 229 11.701 5.765 -21.464 1.00 0.00 C +ATOM 3389 H VAL A 229 9.029 4.625 -22.470 1.00 0.00 H +ATOM 3390 HA VAL A 229 10.070 4.576 -19.974 1.00 0.00 H +ATOM 3391 HB VAL A 229 9.707 6.676 -21.981 1.00 0.00 H +ATOM 3392 HG11 VAL A 229 10.810 7.842 -19.305 1.00 0.00 H +ATOM 3393 HG12 VAL A 229 11.144 8.314 -20.947 1.00 0.00 H +ATOM 3394 HG13 VAL A 229 9.532 8.284 -20.533 1.00 0.00 H +ATOM 3395 HG21 VAL A 229 12.258 5.521 -20.560 1.00 0.00 H +ATOM 3396 HG22 VAL A 229 11.739 4.898 -22.124 1.00 0.00 H +ATOM 3397 HG23 VAL A 229 12.211 6.538 -22.039 1.00 0.00 H +ATOM 3398 N HIS A 230 7.230 6.202 -20.069 1.00 0.00 N +ATOM 3399 CA HIS A 230 6.150 6.776 -19.309 1.00 0.00 C +ATOM 3400 C HIS A 230 5.512 5.853 -18.312 1.00 0.00 C +ATOM 3401 O HIS A 230 5.028 6.384 -17.331 1.00 0.00 O +ATOM 3402 CB HIS A 230 5.054 7.065 -20.372 1.00 0.00 C +ATOM 3403 CG HIS A 230 3.822 7.825 -20.014 1.00 0.00 C +ATOM 3404 CD2 HIS A 230 2.551 7.534 -20.402 1.00 0.00 C +ATOM 3405 ND1 HIS A 230 3.838 9.028 -19.294 1.00 0.00 N +ATOM 3406 CE1 HIS A 230 2.484 9.265 -19.147 1.00 0.00 C +ATOM 3407 NE2 HIS A 230 1.698 8.506 -19.850 1.00 0.00 N +ATOM 3408 H HIS A 230 7.156 6.033 -21.062 1.00 0.00 H +ATOM 3409 HA HIS A 230 6.455 7.687 -18.794 1.00 0.00 H +ATOM 3410 HB2 HIS A 230 5.315 7.631 -21.266 1.00 0.00 H +ATOM 3411 HB3 HIS A 230 4.648 6.095 -20.660 1.00 0.00 H +ATOM 3412 HD2 HIS A 230 2.254 6.668 -20.974 1.00 0.00 H +ATOM 3413 HE1 HIS A 230 2.077 10.105 -18.605 1.00 0.00 H +ATOM 3414 HE2 HIS A 230 0.704 8.675 -19.920 1.00 0.00 H +ATOM 3415 N ALA A 231 5.715 4.502 -18.441 1.00 0.00 N +ATOM 3416 CA ALA A 231 5.300 3.408 -17.575 1.00 0.00 C +ATOM 3417 C ALA A 231 6.221 3.330 -16.389 1.00 0.00 C +ATOM 3418 O ALA A 231 5.745 2.900 -15.334 1.00 0.00 O +ATOM 3419 CB ALA A 231 5.248 1.998 -18.250 1.00 0.00 C +ATOM 3420 H ALA A 231 6.138 4.211 -19.311 1.00 0.00 H +ATOM 3421 HA ALA A 231 4.315 3.737 -17.244 1.00 0.00 H +ATOM 3422 HB1 ALA A 231 4.824 1.155 -17.705 1.00 0.00 H +ATOM 3423 HB2 ALA A 231 4.453 2.054 -18.993 1.00 0.00 H +ATOM 3424 HB3 ALA A 231 6.179 1.796 -18.780 1.00 0.00 H +ATOM 3425 N ALA A 232 7.502 3.746 -16.554 1.00 0.00 N +ATOM 3426 CA ALA A 232 8.399 3.769 -15.343 1.00 0.00 C +ATOM 3427 C ALA A 232 7.875 4.908 -14.455 1.00 0.00 C +ATOM 3428 O ALA A 232 7.483 4.645 -13.295 1.00 0.00 O +ATOM 3429 CB ALA A 232 9.931 4.012 -15.655 1.00 0.00 C +ATOM 3430 H ALA A 232 7.971 3.846 -17.442 1.00 0.00 H +ATOM 3431 HA ALA A 232 8.259 2.810 -14.844 1.00 0.00 H +ATOM 3432 HB1 ALA A 232 10.221 4.905 -16.209 1.00 0.00 H +ATOM 3433 HB2 ALA A 232 10.537 4.228 -14.776 1.00 0.00 H +ATOM 3434 HB3 ALA A 232 10.406 3.141 -16.106 1.00 0.00 H +ATOM 3435 N LYS A 233 7.840 6.064 -15.098 1.00 0.00 N +ATOM 3436 CA LYS A 233 7.381 7.370 -14.531 1.00 0.00 C +ATOM 3437 C LYS A 233 5.988 7.309 -13.813 1.00 0.00 C +ATOM 3438 O LYS A 233 5.865 7.624 -12.584 1.00 0.00 O +ATOM 3439 CB LYS A 233 7.350 8.397 -15.731 1.00 0.00 C +ATOM 3440 CG LYS A 233 8.732 8.738 -16.285 1.00 0.00 C +ATOM 3441 CD LYS A 233 8.633 9.826 -17.438 1.00 0.00 C +ATOM 3442 CE LYS A 233 9.949 10.545 -17.977 1.00 0.00 C +ATOM 3443 NZ LYS A 233 9.512 11.682 -18.721 1.00 0.00 N1+ +ATOM 3444 H LYS A 233 8.226 6.037 -16.030 1.00 0.00 H +ATOM 3445 HA LYS A 233 8.033 7.812 -13.778 1.00 0.00 H +ATOM 3446 HB2 LYS A 233 6.729 8.011 -16.539 1.00 0.00 H +ATOM 3447 HB3 LYS A 233 6.847 9.310 -15.412 1.00 0.00 H +ATOM 3448 HG2 LYS A 233 9.422 9.133 -15.539 1.00 0.00 H +ATOM 3449 HG3 LYS A 233 9.296 7.868 -16.620 1.00 0.00 H +ATOM 3450 HD2 LYS A 233 8.327 9.255 -18.315 1.00 0.00 H +ATOM 3451 HD3 LYS A 233 7.779 10.468 -17.222 1.00 0.00 H +ATOM 3452 HE2 LYS A 233 10.663 10.937 -17.252 1.00 0.00 H +ATOM 3453 HE3 LYS A 233 10.571 9.870 -18.564 1.00 0.00 H +ATOM 3454 HZ1 LYS A 233 8.841 12.312 -18.308 1.00 0.00 H +ATOM 3455 HZ2 LYS A 233 10.336 12.182 -19.025 1.00 0.00 H +ATOM 3456 HZ3 LYS A 233 9.087 11.394 -19.591 1.00 0.00 H +ATOM 3457 N SER A 234 4.967 6.778 -14.539 1.00 0.00 N +ATOM 3458 CA SER A 234 3.666 6.566 -13.901 1.00 0.00 C +ATOM 3459 C SER A 234 3.558 5.640 -12.651 1.00 0.00 C +ATOM 3460 O SER A 234 2.800 5.925 -11.674 1.00 0.00 O +ATOM 3461 CB SER A 234 2.736 5.830 -14.865 1.00 0.00 C +ATOM 3462 OG SER A 234 2.457 6.711 -15.927 1.00 0.00 O +ATOM 3463 H SER A 234 5.129 6.418 -15.468 1.00 0.00 H +ATOM 3464 HA SER A 234 3.276 7.528 -13.569 1.00 0.00 H +ATOM 3465 HB2 SER A 234 3.184 5.021 -15.442 1.00 0.00 H +ATOM 3466 HB3 SER A 234 1.824 5.522 -14.353 1.00 0.00 H +ATOM 3467 HG SER A 234 2.783 6.305 -16.733 1.00 0.00 H +ATOM 3468 N ALA A 235 4.552 4.739 -12.550 1.00 0.00 N +ATOM 3469 CA ALA A 235 4.698 3.703 -11.512 1.00 0.00 C +ATOM 3470 C ALA A 235 5.514 4.226 -10.340 1.00 0.00 C +ATOM 3471 O ALA A 235 5.071 4.111 -9.171 1.00 0.00 O +ATOM 3472 CB ALA A 235 5.233 2.415 -12.207 1.00 0.00 C +ATOM 3473 H ALA A 235 5.355 4.764 -13.161 1.00 0.00 H +ATOM 3474 HA ALA A 235 3.761 3.315 -11.111 1.00 0.00 H +ATOM 3475 HB1 ALA A 235 5.571 1.653 -11.505 1.00 0.00 H +ATOM 3476 HB2 ALA A 235 4.509 1.997 -12.907 1.00 0.00 H +ATOM 3477 HB3 ALA A 235 6.036 2.621 -12.915 1.00 0.00 H +ATOM 3478 N ALA A 236 6.635 4.910 -10.640 1.00 0.00 N +ATOM 3479 CA ALA A 236 7.422 5.819 -9.756 1.00 0.00 C +ATOM 3480 C ALA A 236 6.610 6.868 -9.066 1.00 0.00 C +ATOM 3481 O ALA A 236 6.727 6.992 -7.858 1.00 0.00 O +ATOM 3482 CB ALA A 236 8.504 6.488 -10.693 1.00 0.00 C +ATOM 3483 H ALA A 236 6.789 4.942 -11.638 1.00 0.00 H +ATOM 3484 HA ALA A 236 8.009 5.246 -9.039 1.00 0.00 H +ATOM 3485 HB1 ALA A 236 7.935 6.996 -11.471 1.00 0.00 H +ATOM 3486 HB2 ALA A 236 9.102 7.242 -10.183 1.00 0.00 H +ATOM 3487 HB3 ALA A 236 9.067 5.766 -11.285 1.00 0.00 H +ATOM 3488 N ILE A 237 5.714 7.594 -9.730 1.00 0.00 N +ATOM 3489 CA ILE A 237 4.773 8.588 -9.050 1.00 0.00 C +ATOM 3490 C ILE A 237 3.842 8.086 -7.982 1.00 0.00 C +ATOM 3491 O ILE A 237 3.793 8.713 -6.927 1.00 0.00 O +ATOM 3492 CB ILE A 237 3.971 9.362 -10.149 1.00 0.00 C +ATOM 3493 CG1 ILE A 237 4.943 10.354 -10.780 1.00 0.00 C +ATOM 3494 CG2 ILE A 237 2.667 10.072 -9.810 1.00 0.00 C +ATOM 3495 CD1 ILE A 237 4.655 10.686 -12.231 1.00 0.00 C +ATOM 3496 H ILE A 237 5.605 7.390 -10.713 1.00 0.00 H +ATOM 3497 HA ILE A 237 5.280 9.393 -8.518 1.00 0.00 H +ATOM 3498 HB ILE A 237 3.720 8.651 -10.936 1.00 0.00 H +ATOM 3499 HG12 ILE A 237 5.194 11.258 -10.225 1.00 0.00 H +ATOM 3500 HG13 ILE A 237 5.952 9.949 -10.852 1.00 0.00 H +ATOM 3501 HG21 ILE A 237 2.007 9.327 -9.366 1.00 0.00 H +ATOM 3502 HG22 ILE A 237 2.842 10.896 -9.119 1.00 0.00 H +ATOM 3503 HG23 ILE A 237 2.197 10.426 -10.728 1.00 0.00 H +ATOM 3504 HD11 ILE A 237 3.830 11.393 -12.329 1.00 0.00 H +ATOM 3505 HD12 ILE A 237 5.514 11.129 -12.734 1.00 0.00 H +ATOM 3506 HD13 ILE A 237 4.427 9.789 -12.807 1.00 0.00 H +ATOM 3507 N ILE A 238 3.233 6.918 -8.336 1.00 0.00 N +ATOM 3508 CA ILE A 238 2.318 6.170 -7.438 1.00 0.00 C +ATOM 3509 C ILE A 238 3.120 5.567 -6.285 1.00 0.00 C +ATOM 3510 O ILE A 238 2.677 5.661 -5.109 1.00 0.00 O +ATOM 3511 CB ILE A 238 1.490 5.060 -8.150 1.00 0.00 C +ATOM 3512 CG1 ILE A 238 0.528 5.688 -9.133 1.00 0.00 C +ATOM 3513 CG2 ILE A 238 0.680 4.111 -7.221 1.00 0.00 C +ATOM 3514 CD1 ILE A 238 -0.009 4.695 -10.162 1.00 0.00 C +ATOM 3515 H ILE A 238 3.383 6.429 -9.207 1.00 0.00 H +ATOM 3516 HA ILE A 238 1.646 6.907 -6.997 1.00 0.00 H +ATOM 3517 HB ILE A 238 2.186 4.441 -8.717 1.00 0.00 H +ATOM 3518 HG12 ILE A 238 -0.233 6.169 -8.519 1.00 0.00 H +ATOM 3519 HG13 ILE A 238 1.086 6.379 -9.764 1.00 0.00 H +ATOM 3520 HG21 ILE A 238 0.010 3.364 -7.648 1.00 0.00 H +ATOM 3521 HG22 ILE A 238 1.356 3.583 -6.549 1.00 0.00 H +ATOM 3522 HG23 ILE A 238 0.128 4.728 -6.512 1.00 0.00 H +ATOM 3523 HD11 ILE A 238 -0.959 4.228 -9.903 1.00 0.00 H +ATOM 3524 HD12 ILE A 238 -0.138 5.197 -11.121 1.00 0.00 H +ATOM 3525 HD13 ILE A 238 0.583 3.784 -10.246 1.00 0.00 H +ATOM 3526 N ALA A 239 4.272 4.963 -6.543 1.00 0.00 N +ATOM 3527 CA ALA A 239 5.255 4.602 -5.479 1.00 0.00 C +ATOM 3528 C ALA A 239 5.680 5.737 -4.509 1.00 0.00 C +ATOM 3529 O ALA A 239 5.822 5.457 -3.320 1.00 0.00 O +ATOM 3530 CB ALA A 239 6.524 3.935 -6.101 1.00 0.00 C +ATOM 3531 H ALA A 239 4.557 4.851 -7.505 1.00 0.00 H +ATOM 3532 HA ALA A 239 4.737 3.789 -4.968 1.00 0.00 H +ATOM 3533 HB1 ALA A 239 7.368 3.918 -5.412 1.00 0.00 H +ATOM 3534 HB2 ALA A 239 6.242 2.895 -6.263 1.00 0.00 H +ATOM 3535 HB3 ALA A 239 6.954 4.419 -6.977 1.00 0.00 H +ATOM 3536 N GLY A 240 5.986 6.850 -5.046 1.00 0.00 N +ATOM 3537 CA GLY A 240 6.401 7.996 -4.224 1.00 0.00 C +ATOM 3538 C GLY A 240 5.300 8.663 -3.419 1.00 0.00 C +ATOM 3539 O GLY A 240 5.565 9.088 -2.276 1.00 0.00 O +ATOM 3540 H GLY A 240 5.907 7.143 -6.009 1.00 0.00 H +ATOM 3541 HA2 GLY A 240 7.161 7.709 -3.498 1.00 0.00 H +ATOM 3542 HA3 GLY A 240 6.907 8.649 -4.935 1.00 0.00 H +ATOM 3543 N LEU A 241 4.095 8.808 -3.986 1.00 0.00 N +ATOM 3544 CA LEU A 241 2.926 9.313 -3.252 1.00 0.00 C +ATOM 3545 C LEU A 241 2.433 8.304 -2.203 1.00 0.00 C +ATOM 3546 O LEU A 241 2.014 8.721 -1.118 1.00 0.00 O +ATOM 3547 CB LEU A 241 1.855 9.652 -4.273 1.00 0.00 C +ATOM 3548 CG LEU A 241 2.178 10.898 -5.244 1.00 0.00 C +ATOM 3549 CD1 LEU A 241 1.298 10.842 -6.500 1.00 0.00 C +ATOM 3550 CD2 LEU A 241 1.971 12.145 -4.356 1.00 0.00 C +ATOM 3551 H LEU A 241 3.948 8.483 -4.931 1.00 0.00 H +ATOM 3552 HA LEU A 241 3.211 10.291 -2.865 1.00 0.00 H +ATOM 3553 HB2 LEU A 241 1.760 8.778 -4.916 1.00 0.00 H +ATOM 3554 HB3 LEU A 241 0.843 9.750 -3.880 1.00 0.00 H +ATOM 3555 HG LEU A 241 3.230 10.784 -5.503 1.00 0.00 H +ATOM 3556 HD11 LEU A 241 0.858 9.859 -6.669 1.00 0.00 H +ATOM 3557 HD12 LEU A 241 0.527 11.611 -6.540 1.00 0.00 H +ATOM 3558 HD13 LEU A 241 1.863 11.118 -7.389 1.00 0.00 H +ATOM 3559 HD21 LEU A 241 1.677 13.062 -4.866 1.00 0.00 H +ATOM 3560 HD22 LEU A 241 1.221 12.059 -3.570 1.00 0.00 H +ATOM 3561 HD23 LEU A 241 2.903 12.444 -3.875 1.00 0.00 H +ATOM 3562 N PHE A 242 2.479 7.006 -2.469 1.00 0.00 N +ATOM 3563 CA PHE A 242 2.389 5.947 -1.479 1.00 0.00 C +ATOM 3564 C PHE A 242 3.395 6.146 -0.316 1.00 0.00 C +ATOM 3565 O PHE A 242 2.966 6.180 0.822 1.00 0.00 O +ATOM 3566 CB PHE A 242 2.456 4.536 -2.183 1.00 0.00 C +ATOM 3567 CG PHE A 242 2.564 3.291 -1.245 1.00 0.00 C +ATOM 3568 CD1 PHE A 242 3.788 2.970 -0.588 1.00 0.00 C +ATOM 3569 CD2 PHE A 242 1.472 2.372 -1.114 1.00 0.00 C +ATOM 3570 CE1 PHE A 242 3.821 1.953 0.324 1.00 0.00 C +ATOM 3571 CE2 PHE A 242 1.575 1.270 -0.280 1.00 0.00 C +ATOM 3572 CZ PHE A 242 2.697 1.080 0.488 1.00 0.00 C +ATOM 3573 H PHE A 242 2.554 6.626 -3.402 1.00 0.00 H +ATOM 3574 HA PHE A 242 1.451 6.061 -0.936 1.00 0.00 H +ATOM 3575 HB2 PHE A 242 1.548 4.457 -2.780 1.00 0.00 H +ATOM 3576 HB3 PHE A 242 3.354 4.531 -2.801 1.00 0.00 H +ATOM 3577 HD1 PHE A 242 4.728 3.476 -0.757 1.00 0.00 H +ATOM 3578 HD2 PHE A 242 0.561 2.594 -1.649 1.00 0.00 H +ATOM 3579 HE1 PHE A 242 4.756 1.830 0.851 1.00 0.00 H +ATOM 3580 HE2 PHE A 242 0.777 0.543 -0.231 1.00 0.00 H +ATOM 3581 HZ PHE A 242 2.735 0.221 1.142 1.00 0.00 H +ATOM 3582 N ALA A 243 4.688 6.270 -0.641 1.00 0.00 N +ATOM 3583 CA ALA A 243 5.735 6.432 0.297 1.00 0.00 C +ATOM 3584 C ALA A 243 5.664 7.727 1.198 1.00 0.00 C +ATOM 3585 O ALA A 243 5.885 7.696 2.396 1.00 0.00 O +ATOM 3586 CB ALA A 243 7.040 6.270 -0.411 1.00 0.00 C +ATOM 3587 H ALA A 243 4.879 6.143 -1.625 1.00 0.00 H +ATOM 3588 HA ALA A 243 5.562 5.615 0.998 1.00 0.00 H +ATOM 3589 HB1 ALA A 243 6.902 5.303 -0.897 1.00 0.00 H +ATOM 3590 HB2 ALA A 243 7.184 7.085 -1.121 1.00 0.00 H +ATOM 3591 HB3 ALA A 243 7.858 6.415 0.294 1.00 0.00 H +ATOM 3592 N LEU A 244 5.109 8.760 0.639 1.00 0.00 N +ATOM 3593 CA LEU A 244 4.697 9.977 1.373 1.00 0.00 C +ATOM 3594 C LEU A 244 3.685 9.711 2.415 1.00 0.00 C +ATOM 3595 O LEU A 244 3.804 10.295 3.444 1.00 0.00 O +ATOM 3596 CB LEU A 244 4.283 11.012 0.275 1.00 0.00 C +ATOM 3597 CG LEU A 244 3.875 12.436 0.754 1.00 0.00 C +ATOM 3598 CD1 LEU A 244 4.413 13.500 -0.275 1.00 0.00 C +ATOM 3599 CD2 LEU A 244 2.462 12.511 1.163 1.00 0.00 C +ATOM 3600 H LEU A 244 4.646 8.650 -0.252 1.00 0.00 H +ATOM 3601 HA LEU A 244 5.521 10.397 1.950 1.00 0.00 H +ATOM 3602 HB2 LEU A 244 5.111 11.086 -0.430 1.00 0.00 H +ATOM 3603 HB3 LEU A 244 3.442 10.573 -0.261 1.00 0.00 H +ATOM 3604 HG LEU A 244 4.494 12.479 1.650 1.00 0.00 H +ATOM 3605 HD11 LEU A 244 3.650 14.210 -0.595 1.00 0.00 H +ATOM 3606 HD12 LEU A 244 5.123 14.105 0.289 1.00 0.00 H +ATOM 3607 HD13 LEU A 244 5.009 13.023 -1.053 1.00 0.00 H +ATOM 3608 HD21 LEU A 244 1.801 11.865 0.585 1.00 0.00 H +ATOM 3609 HD22 LEU A 244 2.398 12.179 2.200 1.00 0.00 H +ATOM 3610 HD23 LEU A 244 2.145 13.550 1.076 1.00 0.00 H +ATOM 3611 N CYS A 245 2.678 8.839 2.020 1.00 0.00 N +ATOM 3612 CA CYS A 245 1.479 8.555 2.810 1.00 0.00 C +ATOM 3613 C CYS A 245 1.832 7.782 4.102 1.00 0.00 C +ATOM 3614 O CYS A 245 1.113 7.922 5.132 1.00 0.00 O +ATOM 3615 CB CYS A 245 0.439 7.714 2.022 1.00 0.00 C +ATOM 3616 SG CYS A 245 -0.178 8.855 0.803 1.00 0.00 S +ATOM 3617 H CYS A 245 2.673 8.475 1.078 1.00 0.00 H +ATOM 3618 HA CYS A 245 1.046 9.530 3.035 1.00 0.00 H +ATOM 3619 HB2 CYS A 245 0.821 6.741 1.714 1.00 0.00 H +ATOM 3620 HB3 CYS A 245 -0.376 7.531 2.723 1.00 0.00 H +ATOM 3621 HG CYS A 245 0.874 8.773 -0.017 1.00 0.00 H +ATOM 3622 N TRP A 246 2.878 6.909 4.045 1.00 0.00 N +ATOM 3623 CA TRP A 246 3.066 5.945 5.117 1.00 0.00 C +ATOM 3624 C TRP A 246 4.329 6.331 5.955 1.00 0.00 C +ATOM 3625 O TRP A 246 4.360 5.879 7.125 1.00 0.00 O +ATOM 3626 CB TRP A 246 3.294 4.553 4.571 1.00 0.00 C +ATOM 3627 CG TRP A 246 2.028 3.789 4.276 1.00 0.00 C +ATOM 3628 CD1 TRP A 246 1.583 3.481 3.037 1.00 0.00 C +ATOM 3629 CD2 TRP A 246 1.018 3.288 5.217 1.00 0.00 C +ATOM 3630 CE2 TRP A 246 -0.031 2.557 4.472 1.00 0.00 C +ATOM 3631 CE3 TRP A 246 0.950 3.217 6.692 1.00 0.00 C +ATOM 3632 NE1 TRP A 246 0.407 2.652 3.088 1.00 0.00 N +ATOM 3633 CZ2 TRP A 246 -0.989 1.737 5.180 1.00 0.00 C +ATOM 3634 CZ3 TRP A 246 -0.029 2.387 7.339 1.00 0.00 C +ATOM 3635 CH2 TRP A 246 -0.973 1.700 6.614 1.00 0.00 C +ATOM 3636 H TRP A 246 3.396 6.794 3.186 1.00 0.00 H +ATOM 3637 HA TRP A 246 2.308 5.899 5.899 1.00 0.00 H +ATOM 3638 HB2 TRP A 246 4.117 4.507 3.858 1.00 0.00 H +ATOM 3639 HB3 TRP A 246 3.754 4.038 5.414 1.00 0.00 H +ATOM 3640 HD1 TRP A 246 2.217 3.685 2.186 1.00 0.00 H +ATOM 3641 HE1 TRP A 246 -0.079 2.249 2.299 1.00 0.00 H +ATOM 3642 HE3 TRP A 246 1.530 3.850 7.347 1.00 0.00 H +ATOM 3643 HZ2 TRP A 246 -1.668 1.065 4.677 1.00 0.00 H +ATOM 3644 HZ3 TRP A 246 -0.188 2.360 8.407 1.00 0.00 H +ATOM 3645 HH2 TRP A 246 -1.619 1.093 7.230 1.00 0.00 H +ATOM 3646 N LEU A 247 5.325 7.049 5.401 1.00 0.00 N +ATOM 3647 CA LEU A 247 6.564 7.467 6.167 1.00 0.00 C +ATOM 3648 C LEU A 247 6.260 8.345 7.386 1.00 0.00 C +ATOM 3649 O LEU A 247 6.991 8.228 8.395 1.00 0.00 O +ATOM 3650 CB LEU A 247 7.630 8.010 5.150 1.00 0.00 C +ATOM 3651 CG LEU A 247 8.398 6.986 4.262 1.00 0.00 C +ATOM 3652 CD1 LEU A 247 9.044 7.580 3.004 1.00 0.00 C +ATOM 3653 CD2 LEU A 247 9.322 6.125 5.033 1.00 0.00 C +ATOM 3654 H LEU A 247 5.241 7.284 4.422 1.00 0.00 H +ATOM 3655 HA LEU A 247 7.009 6.533 6.511 1.00 0.00 H +ATOM 3656 HB2 LEU A 247 7.076 8.728 4.545 1.00 0.00 H +ATOM 3657 HB3 LEU A 247 8.404 8.547 5.698 1.00 0.00 H +ATOM 3658 HG LEU A 247 7.601 6.328 3.916 1.00 0.00 H +ATOM 3659 HD11 LEU A 247 8.790 8.618 2.792 1.00 0.00 H +ATOM 3660 HD12 LEU A 247 10.123 7.503 3.135 1.00 0.00 H +ATOM 3661 HD13 LEU A 247 8.682 7.010 2.148 1.00 0.00 H +ATOM 3662 HD21 LEU A 247 9.975 6.778 5.612 1.00 0.00 H +ATOM 3663 HD22 LEU A 247 8.850 5.476 5.771 1.00 0.00 H +ATOM 3664 HD23 LEU A 247 9.950 5.546 4.356 1.00 0.00 H +ATOM 3665 N PRO A 248 5.268 9.214 7.456 1.00 0.00 N +ATOM 3666 CA PRO A 248 4.906 9.963 8.656 1.00 0.00 C +ATOM 3667 C PRO A 248 4.728 9.106 9.882 1.00 0.00 C +ATOM 3668 O PRO A 248 5.425 9.352 10.879 1.00 0.00 O +ATOM 3669 CB PRO A 248 3.702 10.820 8.297 1.00 0.00 C +ATOM 3670 CG PRO A 248 3.880 11.033 6.831 1.00 0.00 C +ATOM 3671 CD PRO A 248 4.531 9.748 6.312 1.00 0.00 C +ATOM 3672 HA PRO A 248 5.760 10.598 8.892 1.00 0.00 H +ATOM 3673 HB2 PRO A 248 2.764 10.266 8.298 1.00 0.00 H +ATOM 3674 HB3 PRO A 248 3.577 11.742 8.865 1.00 0.00 H +ATOM 3675 HG2 PRO A 248 3.077 11.480 6.245 1.00 0.00 H +ATOM 3676 HG3 PRO A 248 4.712 11.728 6.719 1.00 0.00 H +ATOM 3677 HD2 PRO A 248 3.762 9.058 5.966 1.00 0.00 H +ATOM 3678 HD3 PRO A 248 5.166 9.876 5.436 1.00 0.00 H +ATOM 3679 N LEU A 249 3.848 8.120 9.833 1.00 0.00 N +ATOM 3680 CA LEU A 249 3.807 6.994 10.855 1.00 0.00 C +ATOM 3681 C LEU A 249 5.162 6.284 11.272 1.00 0.00 C +ATOM 3682 O LEU A 249 5.476 6.241 12.488 1.00 0.00 O +ATOM 3683 CB LEU A 249 2.704 5.985 10.497 1.00 0.00 C +ATOM 3684 CG LEU A 249 1.248 6.528 10.699 1.00 0.00 C +ATOM 3685 CD1 LEU A 249 0.266 5.508 10.049 1.00 0.00 C +ATOM 3686 CD2 LEU A 249 0.934 6.866 12.178 1.00 0.00 C +ATOM 3687 H LEU A 249 3.397 7.902 8.956 1.00 0.00 H +ATOM 3688 HA LEU A 249 3.495 7.300 11.854 1.00 0.00 H +ATOM 3689 HB2 LEU A 249 2.865 5.715 9.453 1.00 0.00 H +ATOM 3690 HB3 LEU A 249 2.883 5.009 10.947 1.00 0.00 H +ATOM 3691 HG LEU A 249 1.009 7.367 10.045 1.00 0.00 H +ATOM 3692 HD11 LEU A 249 -0.138 5.758 9.068 1.00 0.00 H +ATOM 3693 HD12 LEU A 249 0.806 4.601 9.777 1.00 0.00 H +ATOM 3694 HD13 LEU A 249 -0.553 5.264 10.726 1.00 0.00 H +ATOM 3695 HD21 LEU A 249 1.073 7.925 12.397 1.00 0.00 H +ATOM 3696 HD22 LEU A 249 -0.102 6.637 12.431 1.00 0.00 H +ATOM 3697 HD23 LEU A 249 1.620 6.369 12.863 1.00 0.00 H +ATOM 3698 N HIS A 250 5.856 5.732 10.282 1.00 0.00 N +ATOM 3699 CA HIS A 250 7.157 5.036 10.516 1.00 0.00 C +ATOM 3700 C HIS A 250 8.176 5.971 11.341 1.00 0.00 C +ATOM 3701 O HIS A 250 8.726 5.588 12.371 1.00 0.00 O +ATOM 3702 CB HIS A 250 7.836 4.370 9.275 1.00 0.00 C +ATOM 3703 CG HIS A 250 6.917 3.222 8.844 1.00 0.00 C +ATOM 3704 CD2 HIS A 250 6.145 3.095 7.720 1.00 0.00 C +ATOM 3705 ND1 HIS A 250 6.679 2.116 9.645 1.00 0.00 N +ATOM 3706 CE1 HIS A 250 5.786 1.353 9.018 1.00 0.00 C +ATOM 3707 NE2 HIS A 250 5.463 1.856 7.792 1.00 0.00 N +ATOM 3708 H HIS A 250 5.647 5.909 9.310 1.00 0.00 H +ATOM 3709 HA HIS A 250 6.924 4.220 11.201 1.00 0.00 H +ATOM 3710 HB2 HIS A 250 7.952 5.047 8.428 1.00 0.00 H +ATOM 3711 HB3 HIS A 250 8.831 4.096 9.625 1.00 0.00 H +ATOM 3712 HD2 HIS A 250 6.062 3.718 6.841 1.00 0.00 H +ATOM 3713 HE1 HIS A 250 5.440 0.400 9.390 1.00 0.00 H +ATOM 3714 HE2 HIS A 250 4.796 1.341 7.236 1.00 0.00 H +ATOM 3715 N ILE A 251 8.320 7.198 10.821 1.00 0.00 N +ATOM 3716 CA ILE A 251 9.232 8.156 11.484 1.00 0.00 C +ATOM 3717 C ILE A 251 8.676 8.620 12.877 1.00 0.00 C +ATOM 3718 O ILE A 251 9.442 8.788 13.766 1.00 0.00 O +ATOM 3719 CB ILE A 251 9.571 9.408 10.499 1.00 0.00 C +ATOM 3720 CG1 ILE A 251 10.327 8.914 9.217 1.00 0.00 C +ATOM 3721 CG2 ILE A 251 10.339 10.510 11.213 1.00 0.00 C +ATOM 3722 CD1 ILE A 251 10.308 9.846 8.073 1.00 0.00 C +ATOM 3723 H ILE A 251 7.986 7.420 9.894 1.00 0.00 H +ATOM 3724 HA ILE A 251 10.221 7.701 11.535 1.00 0.00 H +ATOM 3725 HB ILE A 251 8.636 9.877 10.192 1.00 0.00 H +ATOM 3726 HG12 ILE A 251 11.376 8.633 9.311 1.00 0.00 H +ATOM 3727 HG13 ILE A 251 9.861 8.009 8.825 1.00 0.00 H +ATOM 3728 HG21 ILE A 251 11.174 10.169 11.826 1.00 0.00 H +ATOM 3729 HG22 ILE A 251 10.666 11.226 10.459 1.00 0.00 H +ATOM 3730 HG23 ILE A 251 9.729 11.079 11.915 1.00 0.00 H +ATOM 3731 HD11 ILE A 251 10.929 10.735 8.187 1.00 0.00 H +ATOM 3732 HD12 ILE A 251 10.435 9.365 7.103 1.00 0.00 H +ATOM 3733 HD13 ILE A 251 9.285 10.185 7.910 1.00 0.00 H +ATOM 3734 N ILE A 252 7.370 8.812 13.029 1.00 0.00 N +ATOM 3735 CA ILE A 252 6.759 9.230 14.338 1.00 0.00 C +ATOM 3736 C ILE A 252 7.016 8.079 15.397 1.00 0.00 C +ATOM 3737 O ILE A 252 7.343 8.350 16.548 1.00 0.00 O +ATOM 3738 CB ILE A 252 5.277 9.577 14.247 1.00 0.00 C +ATOM 3739 CG1 ILE A 252 5.048 11.045 13.763 1.00 0.00 C +ATOM 3740 CG2 ILE A 252 4.455 9.269 15.527 1.00 0.00 C +ATOM 3741 CD1 ILE A 252 3.680 11.304 13.093 1.00 0.00 C +ATOM 3742 H ILE A 252 6.739 8.765 12.242 1.00 0.00 H +ATOM 3743 HA ILE A 252 7.325 10.103 14.663 1.00 0.00 H +ATOM 3744 HB ILE A 252 4.882 8.878 13.510 1.00 0.00 H +ATOM 3745 HG12 ILE A 252 5.290 11.763 14.546 1.00 0.00 H +ATOM 3746 HG13 ILE A 252 5.757 11.404 13.018 1.00 0.00 H +ATOM 3747 HG21 ILE A 252 3.381 9.457 15.521 1.00 0.00 H +ATOM 3748 HG22 ILE A 252 4.324 8.190 15.602 1.00 0.00 H +ATOM 3749 HG23 ILE A 252 4.708 9.674 16.506 1.00 0.00 H +ATOM 3750 HD11 ILE A 252 3.133 10.514 12.577 1.00 0.00 H +ATOM 3751 HD12 ILE A 252 2.922 11.836 13.668 1.00 0.00 H +ATOM 3752 HD13 ILE A 252 3.831 12.100 12.364 1.00 0.00 H +ATOM 3753 N ASN A 253 6.885 6.812 14.920 1.00 0.00 N +ATOM 3754 CA ASN A 253 7.046 5.538 15.688 1.00 0.00 C +ATOM 3755 C ASN A 253 8.548 5.392 15.999 1.00 0.00 C +ATOM 3756 O ASN A 253 8.885 5.183 17.144 1.00 0.00 O +ATOM 3757 CB ASN A 253 6.499 4.258 14.948 1.00 0.00 C +ATOM 3758 CG ASN A 253 5.059 4.055 15.105 1.00 0.00 C +ATOM 3759 ND2 ASN A 253 4.614 3.039 14.413 1.00 0.00 N +ATOM 3760 OD1 ASN A 253 4.290 4.742 15.782 1.00 0.00 O +ATOM 3761 H ASN A 253 6.758 6.654 13.930 1.00 0.00 H +ATOM 3762 HA ASN A 253 6.535 5.633 16.646 1.00 0.00 H +ATOM 3763 HB2 ASN A 253 6.634 4.406 13.877 1.00 0.00 H +ATOM 3764 HB3 ASN A 253 6.947 3.358 15.369 1.00 0.00 H +ATOM 3765 HD21 ASN A 253 5.219 2.486 13.823 1.00 0.00 H +ATOM 3766 HD22 ASN A 253 3.634 2.830 14.290 1.00 0.00 H +ATOM 3767 N CYS A 254 9.395 5.745 15.045 1.00 0.00 N +ATOM 3768 CA CYS A 254 10.887 5.890 15.227 1.00 0.00 C +ATOM 3769 C CYS A 254 11.185 6.943 16.252 1.00 0.00 C +ATOM 3770 O CYS A 254 11.859 6.703 17.237 1.00 0.00 O +ATOM 3771 CB CYS A 254 11.735 6.282 13.982 1.00 0.00 C +ATOM 3772 SG CYS A 254 12.225 4.831 13.066 1.00 0.00 S +ATOM 3773 H CYS A 254 9.085 5.742 14.084 1.00 0.00 H +ATOM 3774 HA CYS A 254 11.265 4.960 15.654 1.00 0.00 H +ATOM 3775 HB2 CYS A 254 11.222 6.975 13.314 1.00 0.00 H +ATOM 3776 HB3 CYS A 254 12.648 6.803 14.270 1.00 0.00 H +ATOM 3777 HG CYS A 254 11.012 4.336 12.803 1.00 0.00 H +ATOM 3778 N PHE A 255 10.753 8.181 16.078 1.00 0.00 N +ATOM 3779 CA PHE A 255 11.027 9.280 17.013 1.00 0.00 C +ATOM 3780 C PHE A 255 10.479 9.138 18.476 1.00 0.00 C +ATOM 3781 O PHE A 255 10.874 9.897 19.408 1.00 0.00 O +ATOM 3782 CB PHE A 255 10.687 10.648 16.312 1.00 0.00 C +ATOM 3783 CG PHE A 255 11.627 11.268 15.305 1.00 0.00 C +ATOM 3784 CD1 PHE A 255 12.987 11.225 15.475 1.00 0.00 C +ATOM 3785 CD2 PHE A 255 11.106 11.928 14.191 1.00 0.00 C +ATOM 3786 CE1 PHE A 255 13.786 11.903 14.538 1.00 0.00 C +ATOM 3787 CE2 PHE A 255 11.887 12.619 13.255 1.00 0.00 C +ATOM 3788 CZ PHE A 255 13.236 12.559 13.447 1.00 0.00 C +ATOM 3789 H PHE A 255 10.328 8.432 15.197 1.00 0.00 H +ATOM 3790 HA PHE A 255 12.114 9.243 17.083 1.00 0.00 H +ATOM 3791 HB2 PHE A 255 9.727 10.431 15.843 1.00 0.00 H +ATOM 3792 HB3 PHE A 255 10.476 11.330 17.136 1.00 0.00 H +ATOM 3793 HD1 PHE A 255 13.414 10.715 16.326 1.00 0.00 H +ATOM 3794 HD2 PHE A 255 10.037 11.856 14.056 1.00 0.00 H +ATOM 3795 HE1 PHE A 255 14.801 12.189 14.774 1.00 0.00 H +ATOM 3796 HE2 PHE A 255 11.640 13.069 12.305 1.00 0.00 H +ATOM 3797 HZ PHE A 255 13.874 13.106 12.768 1.00 0.00 H +ATOM 3798 N THR A 256 9.515 8.229 18.694 1.00 0.00 N +ATOM 3799 CA THR A 256 8.995 7.828 20.011 1.00 0.00 C +ATOM 3800 C THR A 256 9.931 6.681 20.554 1.00 0.00 C +ATOM 3801 O THR A 256 10.293 6.685 21.729 1.00 0.00 O +ATOM 3802 CB THR A 256 7.541 7.351 20.002 1.00 0.00 C +ATOM 3803 CG2 THR A 256 6.869 7.162 21.373 1.00 0.00 C +ATOM 3804 OG1 THR A 256 6.853 8.339 19.220 1.00 0.00 O +ATOM 3805 H THR A 256 9.026 8.054 17.828 1.00 0.00 H +ATOM 3806 HA THR A 256 9.186 8.669 20.678 1.00 0.00 H +ATOM 3807 HB THR A 256 7.498 6.361 19.547 1.00 0.00 H +ATOM 3808 HG1 THR A 256 7.065 8.234 18.290 1.00 0.00 H +ATOM 3809 HG21 THR A 256 5.786 7.249 21.285 1.00 0.00 H +ATOM 3810 HG22 THR A 256 7.058 6.241 21.925 1.00 0.00 H +ATOM 3811 HG23 THR A 256 7.061 8.058 21.964 1.00 0.00 H +ATOM 3812 N PHE A 257 10.354 5.770 19.625 1.00 0.00 N +ATOM 3813 CA PHE A 257 11.143 4.554 20.042 1.00 0.00 C +ATOM 3814 C PHE A 257 12.650 4.921 20.294 1.00 0.00 C +ATOM 3815 O PHE A 257 13.319 4.282 21.120 1.00 0.00 O +ATOM 3816 CB PHE A 257 10.834 3.388 18.995 1.00 0.00 C +ATOM 3817 CG PHE A 257 11.523 2.093 19.345 1.00 0.00 C +ATOM 3818 CD1 PHE A 257 10.846 1.158 20.162 1.00 0.00 C +ATOM 3819 CD2 PHE A 257 12.836 1.787 18.878 1.00 0.00 C +ATOM 3820 CE1 PHE A 257 11.502 -0.019 20.506 1.00 0.00 C +ATOM 3821 CE2 PHE A 257 13.441 0.611 19.265 1.00 0.00 C +ATOM 3822 CZ PHE A 257 12.776 -0.304 20.067 1.00 0.00 C +ATOM 3823 H PHE A 257 9.990 5.814 18.684 1.00 0.00 H +ATOM 3824 HA PHE A 257 10.720 4.050 20.911 1.00 0.00 H +ATOM 3825 HB2 PHE A 257 9.765 3.176 19.037 1.00 0.00 H +ATOM 3826 HB3 PHE A 257 11.089 3.644 17.967 1.00 0.00 H +ATOM 3827 HD1 PHE A 257 9.808 1.315 20.415 1.00 0.00 H +ATOM 3828 HD2 PHE A 257 13.409 2.474 18.272 1.00 0.00 H +ATOM 3829 HE1 PHE A 257 11.020 -0.648 21.239 1.00 0.00 H +ATOM 3830 HE2 PHE A 257 14.474 0.474 18.984 1.00 0.00 H +ATOM 3831 HZ PHE A 257 13.287 -1.123 20.551 1.00 0.00 H +ATOM 3832 N PHE A 258 13.218 5.863 19.446 1.00 0.00 N +ATOM 3833 CA PHE A 258 14.649 6.325 19.580 1.00 0.00 C +ATOM 3834 C PHE A 258 14.780 7.335 20.660 1.00 0.00 C +ATOM 3835 O PHE A 258 15.254 8.438 20.477 1.00 0.00 O +ATOM 3836 CB PHE A 258 15.172 6.818 18.220 1.00 0.00 C +ATOM 3837 CG PHE A 258 15.187 5.834 17.081 1.00 0.00 C +ATOM 3838 CD1 PHE A 258 15.274 4.425 17.351 1.00 0.00 C +ATOM 3839 CD2 PHE A 258 15.130 6.254 15.732 1.00 0.00 C +ATOM 3840 CE1 PHE A 258 15.198 3.520 16.343 1.00 0.00 C +ATOM 3841 CE2 PHE A 258 15.258 5.363 14.749 1.00 0.00 C +ATOM 3842 CZ PHE A 258 15.198 4.011 14.997 1.00 0.00 C +ATOM 3843 H PHE A 258 12.687 6.090 18.617 1.00 0.00 H +ATOM 3844 HA PHE A 258 15.247 5.501 19.969 1.00 0.00 H +ATOM 3845 HB2 PHE A 258 14.413 7.547 17.937 1.00 0.00 H +ATOM 3846 HB3 PHE A 258 16.098 7.392 18.257 1.00 0.00 H +ATOM 3847 HD1 PHE A 258 15.201 4.012 18.346 1.00 0.00 H +ATOM 3848 HD2 PHE A 258 15.087 7.330 15.654 1.00 0.00 H +ATOM 3849 HE1 PHE A 258 15.219 2.466 16.578 1.00 0.00 H +ATOM 3850 HE2 PHE A 258 15.454 5.768 13.768 1.00 0.00 H +ATOM 3851 HZ PHE A 258 15.326 3.266 14.226 1.00 0.00 H +ATOM 3852 N CYS A 259 14.329 6.954 21.891 1.00 0.00 N +ATOM 3853 CA CYS A 259 14.132 7.753 23.066 1.00 0.00 C +ATOM 3854 C CYS A 259 13.369 6.881 24.098 1.00 0.00 C +ATOM 3855 O CYS A 259 12.256 6.376 23.843 1.00 0.00 O +ATOM 3856 CB CYS A 259 13.318 9.067 22.771 1.00 0.00 C +ATOM 3857 SG CYS A 259 13.232 10.078 24.284 1.00 0.00 S +ATOM 3858 H CYS A 259 13.943 6.022 21.958 1.00 0.00 H +ATOM 3859 HA CYS A 259 15.130 7.971 23.447 1.00 0.00 H +ATOM 3860 HB2 CYS A 259 13.731 9.653 21.950 1.00 0.00 H +ATOM 3861 HB3 CYS A 259 12.392 8.743 22.295 1.00 0.00 H +ATOM 3862 N PRO A 260 13.932 6.787 25.294 1.00 0.00 N +ATOM 3863 CA PRO A 260 13.288 6.011 26.466 1.00 0.00 C +ATOM 3864 C PRO A 260 11.911 6.597 27.074 1.00 0.00 C +ATOM 3865 O PRO A 260 10.831 6.020 26.971 1.00 0.00 O +ATOM 3866 CB PRO A 260 14.327 5.999 27.551 1.00 0.00 C +ATOM 3867 CG PRO A 260 15.077 7.317 27.381 1.00 0.00 C +ATOM 3868 CD PRO A 260 15.090 7.501 25.854 1.00 0.00 C +ATOM 3869 HA PRO A 260 13.165 4.988 26.109 1.00 0.00 H +ATOM 3870 HB2 PRO A 260 13.858 5.852 28.524 1.00 0.00 H +ATOM 3871 HB3 PRO A 260 15.041 5.217 27.295 1.00 0.00 H +ATOM 3872 HG2 PRO A 260 14.557 8.078 27.963 1.00 0.00 H +ATOM 3873 HG3 PRO A 260 16.090 7.185 27.760 1.00 0.00 H +ATOM 3874 HD2 PRO A 260 15.198 8.524 25.495 1.00 0.00 H +ATOM 3875 HD3 PRO A 260 15.872 6.932 25.351 1.00 0.00 H +ATOM 3876 N ASP A 261 11.928 7.833 27.670 1.00 0.00 N +ATOM 3877 CA ASP A 261 10.699 8.403 28.321 1.00 0.00 C +ATOM 3878 C ASP A 261 10.091 9.633 27.627 1.00 0.00 C +ATOM 3879 O ASP A 261 9.427 10.491 28.283 1.00 0.00 O +ATOM 3880 CB ASP A 261 10.892 8.674 29.879 1.00 0.00 C +ATOM 3881 CG ASP A 261 11.852 7.712 30.578 1.00 0.00 C +ATOM 3882 OD1 ASP A 261 12.934 8.146 31.072 1.00 0.00 O +ATOM 3883 OD2 ASP A 261 11.366 6.623 30.905 1.00 0.00 O1- +ATOM 3884 H ASP A 261 12.827 8.275 27.792 1.00 0.00 H +ATOM 3885 HA ASP A 261 9.857 7.711 28.339 1.00 0.00 H +ATOM 3886 HB2 ASP A 261 11.353 9.653 30.016 1.00 0.00 H +ATOM 3887 HB3 ASP A 261 9.886 8.734 30.295 1.00 0.00 H +ATOM 3888 N CYS A 262 10.315 9.746 26.295 1.00 0.00 N +ATOM 3889 CA CYS A 262 9.719 10.808 25.449 1.00 0.00 C +ATOM 3890 C CYS A 262 8.190 10.705 25.406 1.00 0.00 C +ATOM 3891 O CYS A 262 7.711 9.594 25.513 1.00 0.00 O +ATOM 3892 CB CYS A 262 10.282 10.670 24.014 1.00 0.00 C +ATOM 3893 SG CYS A 262 11.889 11.515 23.817 1.00 0.00 S +ATOM 3894 H CYS A 262 11.109 9.264 25.898 1.00 0.00 H +ATOM 3895 HA CYS A 262 9.885 11.792 25.888 1.00 0.00 H +ATOM 3896 HB2 CYS A 262 10.255 9.627 23.700 1.00 0.00 H +ATOM 3897 HB3 CYS A 262 9.590 11.125 23.305 1.00 0.00 H +ATOM 3898 N SER A 263 7.521 11.843 25.203 1.00 0.00 N +ATOM 3899 CA SER A 263 6.050 11.886 25.241 1.00 0.00 C +ATOM 3900 C SER A 263 5.537 11.666 23.841 1.00 0.00 C +ATOM 3901 O SER A 263 6.053 12.148 22.880 1.00 0.00 O +ATOM 3902 CB SER A 263 5.728 13.328 25.792 1.00 0.00 C +ATOM 3903 OG SER A 263 6.042 13.431 27.157 1.00 0.00 O +ATOM 3904 H SER A 263 8.093 12.665 25.067 1.00 0.00 H +ATOM 3905 HA SER A 263 5.696 11.234 26.039 1.00 0.00 H +ATOM 3906 HB2 SER A 263 6.214 14.121 25.223 1.00 0.00 H +ATOM 3907 HB3 SER A 263 4.646 13.455 25.753 1.00 0.00 H +ATOM 3908 HG SER A 263 5.534 14.106 27.614 1.00 0.00 H +ATOM 3909 N HIS A 264 4.545 10.780 23.760 1.00 0.00 N +ATOM 3910 CA HIS A 264 3.876 10.315 22.519 1.00 0.00 C +ATOM 3911 C HIS A 264 3.305 11.428 21.606 1.00 0.00 C +ATOM 3912 O HIS A 264 2.927 12.416 22.224 1.00 0.00 O +ATOM 3913 CB HIS A 264 2.825 9.288 22.975 1.00 0.00 C +ATOM 3914 CG HIS A 264 2.151 8.396 21.931 1.00 0.00 C +ATOM 3915 CD2 HIS A 264 2.435 7.058 21.651 1.00 0.00 C +ATOM 3916 ND1 HIS A 264 1.200 8.785 20.954 1.00 0.00 N1+ +ATOM 3917 CE1 HIS A 264 0.973 7.734 20.155 1.00 0.00 C +ATOM 3918 NE2 HIS A 264 1.720 6.699 20.510 1.00 0.00 N +ATOM 3919 H HIS A 264 4.026 10.540 24.593 1.00 0.00 H +ATOM 3920 HA HIS A 264 4.645 9.771 21.972 1.00 0.00 H +ATOM 3921 HB2 HIS A 264 3.248 8.671 23.768 1.00 0.00 H +ATOM 3922 HB3 HIS A 264 2.038 9.895 23.423 1.00 0.00 H +ATOM 3923 HD1 HIS A 264 0.803 9.714 20.957 1.00 0.00 H +ATOM 3924 HD2 HIS A 264 3.128 6.358 22.094 1.00 0.00 H +ATOM 3925 HE1 HIS A 264 0.228 7.739 19.374 1.00 0.00 H +ATOM 3926 HE2 HIS A 264 1.820 5.782 20.099 1.00 0.00 H +ATOM 3927 N ALA A 265 3.206 11.208 20.312 1.00 0.00 N +ATOM 3928 CA ALA A 265 2.753 12.252 19.400 1.00 0.00 C +ATOM 3929 C ALA A 265 1.202 12.326 19.375 1.00 0.00 C +ATOM 3930 O ALA A 265 0.538 11.233 19.449 1.00 0.00 O +ATOM 3931 CB ALA A 265 3.299 11.828 18.023 1.00 0.00 C +ATOM 3932 H ALA A 265 3.456 10.360 19.822 1.00 0.00 H +ATOM 3933 HA ALA A 265 3.071 13.256 19.680 1.00 0.00 H +ATOM 3934 HB1 ALA A 265 3.147 12.528 17.202 1.00 0.00 H +ATOM 3935 HB2 ALA A 265 4.349 11.545 18.108 1.00 0.00 H +ATOM 3936 HB3 ALA A 265 2.787 10.895 17.788 1.00 0.00 H +ATOM 3937 N PRO A 266 0.653 13.559 19.486 1.00 0.00 N +ATOM 3938 CA PRO A 266 -0.796 13.693 19.875 1.00 0.00 C +ATOM 3939 C PRO A 266 -1.809 13.086 18.866 1.00 0.00 C +ATOM 3940 O PRO A 266 -1.570 12.904 17.692 1.00 0.00 O +ATOM 3941 CB PRO A 266 -0.955 15.224 19.996 1.00 0.00 C +ATOM 3942 CG PRO A 266 0.225 15.830 19.139 1.00 0.00 C +ATOM 3943 CD PRO A 266 1.351 14.831 19.405 1.00 0.00 C +ATOM 3944 HA PRO A 266 -0.940 13.150 20.809 1.00 0.00 H +ATOM 3945 HB2 PRO A 266 -1.934 15.632 19.746 1.00 0.00 H +ATOM 3946 HB3 PRO A 266 -0.711 15.507 21.020 1.00 0.00 H +ATOM 3947 HG2 PRO A 266 0.065 15.799 18.062 1.00 0.00 H +ATOM 3948 HG3 PRO A 266 0.364 16.872 19.425 1.00 0.00 H +ATOM 3949 HD2 PRO A 266 2.032 14.893 18.557 1.00 0.00 H +ATOM 3950 HD3 PRO A 266 1.947 15.114 20.272 1.00 0.00 H +ATOM 3951 N LEU A 267 -3.040 12.842 19.321 1.00 0.00 N +ATOM 3952 CA LEU A 267 -4.194 12.213 18.703 1.00 0.00 C +ATOM 3953 C LEU A 267 -4.498 12.864 17.324 1.00 0.00 C +ATOM 3954 O LEU A 267 -4.567 12.177 16.320 1.00 0.00 O +ATOM 3955 CB LEU A 267 -5.446 12.227 19.649 1.00 0.00 C +ATOM 3956 CG LEU A 267 -6.609 11.341 19.184 1.00 0.00 C +ATOM 3957 CD1 LEU A 267 -6.377 9.849 19.704 1.00 0.00 C +ATOM 3958 CD2 LEU A 267 -8.006 11.862 19.549 1.00 0.00 C +ATOM 3959 H LEU A 267 -3.254 12.972 20.300 1.00 0.00 H +ATOM 3960 HA LEU A 267 -3.909 11.177 18.522 1.00 0.00 H +ATOM 3961 HB2 LEU A 267 -5.088 11.986 20.650 1.00 0.00 H +ATOM 3962 HB3 LEU A 267 -5.765 13.269 19.691 1.00 0.00 H +ATOM 3963 HG LEU A 267 -6.557 11.243 18.100 1.00 0.00 H +ATOM 3964 HD11 LEU A 267 -6.717 9.096 18.992 1.00 0.00 H +ATOM 3965 HD12 LEU A 267 -5.333 9.752 20.002 1.00 0.00 H +ATOM 3966 HD13 LEU A 267 -6.972 9.786 20.615 1.00 0.00 H +ATOM 3967 HD21 LEU A 267 -7.887 12.483 20.437 1.00 0.00 H +ATOM 3968 HD22 LEU A 267 -8.507 12.478 18.802 1.00 0.00 H +ATOM 3969 HD23 LEU A 267 -8.770 11.176 19.913 1.00 0.00 H +ATOM 3970 N TRP A 268 -4.655 14.224 17.303 1.00 0.00 N +ATOM 3971 CA TRP A 268 -4.827 14.940 16.056 1.00 0.00 C +ATOM 3972 C TRP A 268 -3.839 14.616 14.919 1.00 0.00 C +ATOM 3973 O TRP A 268 -4.365 14.307 13.859 1.00 0.00 O +ATOM 3974 CB TRP A 268 -4.997 16.439 16.216 1.00 0.00 C +ATOM 3975 CG TRP A 268 -3.747 17.259 16.678 1.00 0.00 C +ATOM 3976 CD1 TRP A 268 -3.450 17.624 17.969 1.00 0.00 C +ATOM 3977 CD2 TRP A 268 -2.675 17.765 15.836 1.00 0.00 C +ATOM 3978 CE2 TRP A 268 -1.616 18.143 16.742 1.00 0.00 C +ATOM 3979 CE3 TRP A 268 -2.369 17.774 14.452 1.00 0.00 C +ATOM 3980 NE1 TRP A 268 -2.178 18.202 18.003 1.00 0.00 N +ATOM 3981 CZ2 TRP A 268 -0.423 18.703 16.283 1.00 0.00 C +ATOM 3982 CZ3 TRP A 268 -1.175 18.383 13.989 1.00 0.00 C +ATOM 3983 CH2 TRP A 268 -0.194 18.902 14.869 1.00 0.00 C +ATOM 3984 H TRP A 268 -4.411 14.697 18.161 1.00 0.00 H +ATOM 3985 HA TRP A 268 -5.770 14.513 15.712 1.00 0.00 H +ATOM 3986 HB2 TRP A 268 -5.367 16.961 15.333 1.00 0.00 H +ATOM 3987 HB3 TRP A 268 -5.723 16.706 16.983 1.00 0.00 H +ATOM 3988 HD1 TRP A 268 -4.218 17.504 18.719 1.00 0.00 H +ATOM 3989 HE1 TRP A 268 -1.842 18.622 18.857 1.00 0.00 H +ATOM 3990 HE3 TRP A 268 -3.054 17.310 13.759 1.00 0.00 H +ATOM 3991 HZ2 TRP A 268 0.212 19.210 16.994 1.00 0.00 H +ATOM 3992 HZ3 TRP A 268 -1.011 18.542 12.934 1.00 0.00 H +ATOM 3993 HH2 TRP A 268 0.657 19.483 14.547 1.00 0.00 H +ATOM 3994 N LEU A 269 -2.524 14.545 15.273 1.00 0.00 N +ATOM 3995 CA LEU A 269 -1.439 14.156 14.341 1.00 0.00 C +ATOM 3996 C LEU A 269 -1.505 12.576 14.003 1.00 0.00 C +ATOM 3997 O LEU A 269 -1.207 12.228 12.837 1.00 0.00 O +ATOM 3998 CB LEU A 269 -0.101 14.646 14.945 1.00 0.00 C +ATOM 3999 CG LEU A 269 1.135 14.402 14.084 1.00 0.00 C +ATOM 4000 CD1 LEU A 269 1.212 15.351 12.882 1.00 0.00 C +ATOM 4001 CD2 LEU A 269 2.396 14.551 14.994 1.00 0.00 C +ATOM 4002 H LEU A 269 -2.302 14.719 16.243 1.00 0.00 H +ATOM 4003 HA LEU A 269 -1.609 14.554 13.341 1.00 0.00 H +ATOM 4004 HB2 LEU A 269 -0.181 15.708 15.177 1.00 0.00 H +ATOM 4005 HB3 LEU A 269 0.100 14.100 15.866 1.00 0.00 H +ATOM 4006 HG LEU A 269 1.090 13.409 13.637 1.00 0.00 H +ATOM 4007 HD11 LEU A 269 0.477 16.153 12.956 1.00 0.00 H +ATOM 4008 HD12 LEU A 269 2.208 15.782 12.789 1.00 0.00 H +ATOM 4009 HD13 LEU A 269 0.998 14.802 11.965 1.00 0.00 H +ATOM 4010 HD21 LEU A 269 2.454 13.534 15.381 1.00 0.00 H +ATOM 4011 HD22 LEU A 269 3.207 14.793 14.307 1.00 0.00 H +ATOM 4012 HD23 LEU A 269 2.203 15.409 15.638 1.00 0.00 H +ATOM 4013 N MET A 270 -1.818 11.768 14.980 1.00 0.00 N +ATOM 4014 CA MET A 270 -2.078 10.302 14.750 1.00 0.00 C +ATOM 4015 C MET A 270 -3.156 10.106 13.735 1.00 0.00 C +ATOM 4016 O MET A 270 -3.016 9.272 12.810 1.00 0.00 O +ATOM 4017 CB MET A 270 -2.340 9.500 16.057 1.00 0.00 C +ATOM 4018 CG MET A 270 -1.121 9.454 16.984 1.00 0.00 C +ATOM 4019 SD MET A 270 0.253 8.543 16.292 1.00 0.00 S +ATOM 4020 CE MET A 270 -0.251 6.852 16.423 1.00 0.00 C +ATOM 4021 H MET A 270 -2.114 12.154 15.865 1.00 0.00 H +ATOM 4022 HA MET A 270 -1.146 9.925 14.327 1.00 0.00 H +ATOM 4023 HB2 MET A 270 -3.156 9.862 16.683 1.00 0.00 H +ATOM 4024 HB3 MET A 270 -2.681 8.491 15.821 1.00 0.00 H +ATOM 4025 HG2 MET A 270 -0.706 10.442 17.186 1.00 0.00 H +ATOM 4026 HG3 MET A 270 -1.344 8.984 17.942 1.00 0.00 H +ATOM 4027 HE1 MET A 270 -0.257 6.479 17.447 1.00 0.00 H +ATOM 4028 HE2 MET A 270 -1.203 6.601 15.955 1.00 0.00 H +ATOM 4029 HE3 MET A 270 0.545 6.317 15.905 1.00 0.00 H +ATOM 4030 N TYR A 271 -4.234 10.886 13.878 1.00 0.00 N +ATOM 4031 CA TYR A 271 -5.446 10.772 13.044 1.00 0.00 C +ATOM 4032 C TYR A 271 -5.226 11.273 11.612 1.00 0.00 C +ATOM 4033 O TYR A 271 -5.552 10.528 10.696 1.00 0.00 O +ATOM 4034 CB TYR A 271 -6.593 11.526 13.687 1.00 0.00 C +ATOM 4035 CG TYR A 271 -7.362 10.884 14.828 1.00 0.00 C +ATOM 4036 CD1 TYR A 271 -6.996 9.602 15.294 1.00 0.00 C +ATOM 4037 CD2 TYR A 271 -8.323 11.614 15.447 1.00 0.00 C +ATOM 4038 CE1 TYR A 271 -7.748 9.059 16.310 1.00 0.00 C +ATOM 4039 CE2 TYR A 271 -9.182 10.999 16.383 1.00 0.00 C +ATOM 4040 CZ TYR A 271 -8.889 9.724 16.788 1.00 0.00 C +ATOM 4041 OH TYR A 271 -9.558 9.095 17.770 1.00 0.00 O +ATOM 4042 H TYR A 271 -4.266 11.506 14.676 1.00 0.00 H +ATOM 4043 HA TYR A 271 -5.753 9.731 12.947 1.00 0.00 H +ATOM 4044 HB2 TYR A 271 -6.218 12.482 14.053 1.00 0.00 H +ATOM 4045 HB3 TYR A 271 -7.352 11.717 12.928 1.00 0.00 H +ATOM 4046 HD1 TYR A 271 -6.112 9.070 14.973 1.00 0.00 H +ATOM 4047 HD2 TYR A 271 -8.416 12.681 15.304 1.00 0.00 H +ATOM 4048 HE1 TYR A 271 -7.396 8.118 16.707 1.00 0.00 H +ATOM 4049 HE2 TYR A 271 -9.769 11.578 17.081 1.00 0.00 H +ATOM 4050 HH TYR A 271 -8.930 8.559 18.260 1.00 0.00 H +ATOM 4051 N LEU A 272 -4.466 12.376 11.462 1.00 0.00 N +ATOM 4052 CA LEU A 272 -3.876 12.879 10.218 1.00 0.00 C +ATOM 4053 C LEU A 272 -3.109 11.837 9.467 1.00 0.00 C +ATOM 4054 O LEU A 272 -3.370 11.558 8.318 1.00 0.00 O +ATOM 4055 CB LEU A 272 -3.201 14.258 10.463 1.00 0.00 C +ATOM 4056 CG LEU A 272 -2.306 14.827 9.347 1.00 0.00 C +ATOM 4057 CD1 LEU A 272 -3.019 15.025 7.954 1.00 0.00 C +ATOM 4058 CD2 LEU A 272 -1.607 16.075 9.847 1.00 0.00 C +ATOM 4059 H LEU A 272 -4.321 12.979 12.259 1.00 0.00 H +ATOM 4060 HA LEU A 272 -4.705 13.100 9.546 1.00 0.00 H +ATOM 4061 HB2 LEU A 272 -4.005 14.938 10.743 1.00 0.00 H +ATOM 4062 HB3 LEU A 272 -2.646 14.134 11.393 1.00 0.00 H +ATOM 4063 HG LEU A 272 -1.482 14.117 9.270 1.00 0.00 H +ATOM 4064 HD11 LEU A 272 -2.489 14.420 7.218 1.00 0.00 H +ATOM 4065 HD12 LEU A 272 -4.070 14.747 7.871 1.00 0.00 H +ATOM 4066 HD13 LEU A 272 -2.933 16.057 7.616 1.00 0.00 H +ATOM 4067 HD21 LEU A 272 -1.085 16.013 10.802 1.00 0.00 H +ATOM 4068 HD22 LEU A 272 -0.968 16.534 9.093 1.00 0.00 H +ATOM 4069 HD23 LEU A 272 -2.200 16.967 10.050 1.00 0.00 H +ATOM 4070 N ALA A 273 -2.211 11.157 10.174 1.00 0.00 N +ATOM 4071 CA ALA A 273 -1.269 10.219 9.620 1.00 0.00 C +ATOM 4072 C ALA A 273 -1.926 8.833 9.266 1.00 0.00 C +ATOM 4073 O ALA A 273 -1.665 8.320 8.209 1.00 0.00 O +ATOM 4074 CB ALA A 273 -0.106 10.104 10.511 1.00 0.00 C +ATOM 4075 H ALA A 273 -1.912 11.310 11.127 1.00 0.00 H +ATOM 4076 HA ALA A 273 -1.072 10.730 8.678 1.00 0.00 H +ATOM 4077 HB1 ALA A 273 -0.253 9.513 11.415 1.00 0.00 H +ATOM 4078 HB2 ALA A 273 0.756 9.671 10.003 1.00 0.00 H +ATOM 4079 HB3 ALA A 273 0.256 11.055 10.903 1.00 0.00 H +ATOM 4080 N ILE A 274 -2.878 8.321 10.139 1.00 0.00 N +ATOM 4081 CA ILE A 274 -3.819 7.251 9.799 1.00 0.00 C +ATOM 4082 C ILE A 274 -4.640 7.603 8.503 1.00 0.00 C +ATOM 4083 O ILE A 274 -4.697 6.812 7.524 1.00 0.00 O +ATOM 4084 CB ILE A 274 -4.762 6.902 11.015 1.00 0.00 C +ATOM 4085 CG1 ILE A 274 -4.076 6.253 12.177 1.00 0.00 C +ATOM 4086 CG2 ILE A 274 -5.957 5.980 10.596 1.00 0.00 C +ATOM 4087 CD1 ILE A 274 -4.765 6.221 13.506 1.00 0.00 C +ATOM 4088 H ILE A 274 -2.937 8.709 11.070 1.00 0.00 H +ATOM 4089 HA ILE A 274 -3.325 6.312 9.549 1.00 0.00 H +ATOM 4090 HB ILE A 274 -5.175 7.875 11.282 1.00 0.00 H +ATOM 4091 HG12 ILE A 274 -3.718 5.337 11.707 1.00 0.00 H +ATOM 4092 HG13 ILE A 274 -3.152 6.820 12.291 1.00 0.00 H +ATOM 4093 HG21 ILE A 274 -6.574 5.647 11.430 1.00 0.00 H +ATOM 4094 HG22 ILE A 274 -6.544 6.527 9.857 1.00 0.00 H +ATOM 4095 HG23 ILE A 274 -5.611 5.035 10.179 1.00 0.00 H +ATOM 4096 HD11 ILE A 274 -5.310 5.280 13.569 1.00 0.00 H +ATOM 4097 HD12 ILE A 274 -4.070 6.233 14.345 1.00 0.00 H +ATOM 4098 HD13 ILE A 274 -5.470 7.040 13.646 1.00 0.00 H +ATOM 4099 N VAL A 275 -5.354 8.753 8.543 1.00 0.00 N +ATOM 4100 CA VAL A 275 -6.102 9.302 7.388 1.00 0.00 C +ATOM 4101 C VAL A 275 -5.383 9.418 6.078 1.00 0.00 C +ATOM 4102 O VAL A 275 -5.833 8.753 5.147 1.00 0.00 O +ATOM 4103 CB VAL A 275 -6.946 10.555 7.808 1.00 0.00 C +ATOM 4104 CG1 VAL A 275 -7.427 11.549 6.683 1.00 0.00 C +ATOM 4105 CG2 VAL A 275 -8.186 10.147 8.539 1.00 0.00 C +ATOM 4106 H VAL A 275 -5.310 9.301 9.390 1.00 0.00 H +ATOM 4107 HA VAL A 275 -6.770 8.454 7.242 1.00 0.00 H +ATOM 4108 HB VAL A 275 -6.351 11.215 8.439 1.00 0.00 H +ATOM 4109 HG11 VAL A 275 -8.052 12.388 6.987 1.00 0.00 H +ATOM 4110 HG12 VAL A 275 -6.715 12.016 6.002 1.00 0.00 H +ATOM 4111 HG13 VAL A 275 -8.104 10.898 6.130 1.00 0.00 H +ATOM 4112 HG21 VAL A 275 -7.739 9.492 9.287 1.00 0.00 H +ATOM 4113 HG22 VAL A 275 -8.797 10.978 8.890 1.00 0.00 H +ATOM 4114 HG23 VAL A 275 -8.809 9.483 7.939 1.00 0.00 H +ATOM 4115 N LEU A 276 -4.272 10.137 6.038 1.00 0.00 N +ATOM 4116 CA LEU A 276 -3.195 10.244 5.017 1.00 0.00 C +ATOM 4117 C LEU A 276 -2.846 8.848 4.432 1.00 0.00 C +ATOM 4118 O LEU A 276 -3.191 8.625 3.229 1.00 0.00 O +ATOM 4119 CB LEU A 276 -1.983 11.051 5.448 1.00 0.00 C +ATOM 4120 CG LEU A 276 -0.847 11.377 4.457 1.00 0.00 C +ATOM 4121 CD1 LEU A 276 -1.313 12.206 3.163 1.00 0.00 C +ATOM 4122 CD2 LEU A 276 0.294 12.104 5.167 1.00 0.00 C +ATOM 4123 H LEU A 276 -4.088 10.616 6.908 1.00 0.00 H +ATOM 4124 HA LEU A 276 -3.738 10.851 4.294 1.00 0.00 H +ATOM 4125 HB2 LEU A 276 -2.269 12.046 5.788 1.00 0.00 H +ATOM 4126 HB3 LEU A 276 -1.528 10.463 6.245 1.00 0.00 H +ATOM 4127 HG LEU A 276 -0.499 10.433 4.036 1.00 0.00 H +ATOM 4128 HD11 LEU A 276 -1.215 13.282 3.305 1.00 0.00 H +ATOM 4129 HD12 LEU A 276 -0.726 11.985 2.271 1.00 0.00 H +ATOM 4130 HD13 LEU A 276 -2.339 11.936 2.911 1.00 0.00 H +ATOM 4131 HD21 LEU A 276 1.274 11.761 4.836 1.00 0.00 H +ATOM 4132 HD22 LEU A 276 0.293 13.160 4.898 1.00 0.00 H +ATOM 4133 HD23 LEU A 276 0.280 12.138 6.257 1.00 0.00 H +ATOM 4134 N ALA A 277 -2.314 7.960 5.263 1.00 0.00 N +ATOM 4135 CA ALA A 277 -2.020 6.554 4.948 1.00 0.00 C +ATOM 4136 C ALA A 277 -3.236 5.750 4.410 1.00 0.00 C +ATOM 4137 O ALA A 277 -3.038 4.856 3.623 1.00 0.00 O +ATOM 4138 CB ALA A 277 -1.381 5.894 6.159 1.00 0.00 C +ATOM 4139 H ALA A 277 -2.310 8.325 6.205 1.00 0.00 H +ATOM 4140 HA ALA A 277 -1.263 6.579 4.164 1.00 0.00 H +ATOM 4141 HB1 ALA A 277 -1.332 4.822 5.967 1.00 0.00 H +ATOM 4142 HB2 ALA A 277 -0.416 6.361 6.357 1.00 0.00 H +ATOM 4143 HB3 ALA A 277 -2.077 6.045 6.983 1.00 0.00 H +ATOM 4144 N HIS A 278 -4.510 5.984 4.882 1.00 0.00 N +ATOM 4145 CA HIS A 278 -5.725 5.510 4.260 1.00 0.00 C +ATOM 4146 C HIS A 278 -6.142 6.141 2.921 1.00 0.00 C +ATOM 4147 O HIS A 278 -6.466 5.475 1.965 1.00 0.00 O +ATOM 4148 CB HIS A 278 -6.887 5.453 5.247 1.00 0.00 C +ATOM 4149 CG HIS A 278 -6.651 4.676 6.522 1.00 0.00 C +ATOM 4150 CD2 HIS A 278 -5.698 3.742 6.850 1.00 0.00 C +ATOM 4151 ND1 HIS A 278 -7.423 4.816 7.603 1.00 0.00 N1+ +ATOM 4152 CE1 HIS A 278 -6.968 4.002 8.569 1.00 0.00 C +ATOM 4153 NE2 HIS A 278 -5.902 3.318 8.158 1.00 0.00 N +ATOM 4154 H HIS A 278 -4.761 6.473 5.730 1.00 0.00 H +ATOM 4155 HA HIS A 278 -5.542 4.460 4.035 1.00 0.00 H +ATOM 4156 HB2 HIS A 278 -7.150 6.463 5.559 1.00 0.00 H +ATOM 4157 HB3 HIS A 278 -7.748 4.985 4.769 1.00 0.00 H +ATOM 4158 HD1 HIS A 278 -8.201 5.460 7.588 1.00 0.00 H +ATOM 4159 HD2 HIS A 278 -4.950 3.456 6.125 1.00 0.00 H +ATOM 4160 HE1 HIS A 278 -7.465 3.971 9.528 1.00 0.00 H +ATOM 4161 HE2 HIS A 278 -5.286 2.630 8.567 1.00 0.00 H +ATOM 4162 N THR A 279 -5.924 7.411 2.755 1.00 0.00 N +ATOM 4163 CA THR A 279 -6.203 8.172 1.508 1.00 0.00 C +ATOM 4164 C THR A 279 -5.286 7.824 0.335 1.00 0.00 C +ATOM 4165 O THR A 279 -5.690 7.957 -0.806 1.00 0.00 O +ATOM 4166 CB THR A 279 -6.177 9.707 1.686 1.00 0.00 C +ATOM 4167 CG2 THR A 279 -6.740 10.509 0.527 1.00 0.00 C +ATOM 4168 OG1 THR A 279 -6.954 10.092 2.810 1.00 0.00 O +ATOM 4169 H THR A 279 -5.663 7.962 3.560 1.00 0.00 H +ATOM 4170 HA THR A 279 -7.228 8.037 1.161 1.00 0.00 H +ATOM 4171 HB THR A 279 -5.161 10.047 1.889 1.00 0.00 H +ATOM 4172 HG1 THR A 279 -6.434 9.748 3.540 1.00 0.00 H +ATOM 4173 HG21 THR A 279 -7.640 10.067 0.099 1.00 0.00 H +ATOM 4174 HG22 THR A 279 -6.989 11.567 0.608 1.00 0.00 H +ATOM 4175 HG23 THR A 279 -6.104 10.387 -0.350 1.00 0.00 H +ATOM 4176 N ASN A 280 -4.123 7.186 0.575 1.00 0.00 N +ATOM 4177 CA ASN A 280 -3.226 6.504 -0.319 1.00 0.00 C +ATOM 4178 C ASN A 280 -4.030 5.466 -1.220 1.00 0.00 C +ATOM 4179 O ASN A 280 -3.723 5.298 -2.406 1.00 0.00 O +ATOM 4180 CB ASN A 280 -2.239 5.757 0.573 1.00 0.00 C +ATOM 4181 CG ASN A 280 -1.105 5.011 -0.135 1.00 0.00 C +ATOM 4182 ND2 ASN A 280 -0.155 4.455 0.608 1.00 0.00 N +ATOM 4183 OD1 ASN A 280 -1.094 5.006 -1.335 1.00 0.00 O +ATOM 4184 H ASN A 280 -3.973 7.063 1.567 1.00 0.00 H +ATOM 4185 HA ASN A 280 -2.718 7.256 -0.923 1.00 0.00 H +ATOM 4186 HB2 ASN A 280 -1.748 6.477 1.227 1.00 0.00 H +ATOM 4187 HB3 ASN A 280 -2.889 5.047 1.085 1.00 0.00 H +ATOM 4188 HD21 ASN A 280 -0.071 4.378 1.612 1.00 0.00 H +ATOM 4189 HD22 ASN A 280 0.615 4.057 0.089 1.00 0.00 H +ATOM 4190 N SER A 281 -4.957 4.710 -0.633 1.00 0.00 N +ATOM 4191 CA SER A 281 -5.837 3.749 -1.310 1.00 0.00 C +ATOM 4192 C SER A 281 -6.841 4.313 -2.253 1.00 0.00 C +ATOM 4193 O SER A 281 -7.599 3.559 -2.939 1.00 0.00 O +ATOM 4194 CB SER A 281 -6.505 2.979 -0.188 1.00 0.00 C +ATOM 4195 OG SER A 281 -5.457 2.251 0.434 1.00 0.00 O +ATOM 4196 H SER A 281 -5.084 4.571 0.359 1.00 0.00 H +ATOM 4197 HA SER A 281 -5.300 3.042 -1.942 1.00 0.00 H +ATOM 4198 HB2 SER A 281 -6.842 3.660 0.593 1.00 0.00 H +ATOM 4199 HB3 SER A 281 -7.299 2.328 -0.556 1.00 0.00 H +ATOM 4200 HG SER A 281 -5.297 1.507 -0.151 1.00 0.00 H +ATOM 4201 N VAL A 282 -6.974 5.659 -2.277 1.00 0.00 N +ATOM 4202 CA VAL A 282 -7.984 6.298 -3.119 1.00 0.00 C +ATOM 4203 C VAL A 282 -7.353 6.893 -4.398 1.00 0.00 C +ATOM 4204 O VAL A 282 -8.100 7.106 -5.309 1.00 0.00 O +ATOM 4205 CB VAL A 282 -8.697 7.459 -2.453 1.00 0.00 C +ATOM 4206 CG1 VAL A 282 -9.841 8.048 -3.337 1.00 0.00 C +ATOM 4207 CG2 VAL A 282 -9.258 7.151 -1.099 1.00 0.00 C +ATOM 4208 H VAL A 282 -6.349 6.185 -1.683 1.00 0.00 H +ATOM 4209 HA VAL A 282 -8.806 5.664 -3.450 1.00 0.00 H +ATOM 4210 HB VAL A 282 -7.910 8.206 -2.346 1.00 0.00 H +ATOM 4211 HG11 VAL A 282 -10.352 8.819 -2.760 1.00 0.00 H +ATOM 4212 HG12 VAL A 282 -9.422 8.641 -4.150 1.00 0.00 H +ATOM 4213 HG13 VAL A 282 -10.572 7.389 -3.806 1.00 0.00 H +ATOM 4214 HG21 VAL A 282 -8.422 6.929 -0.436 1.00 0.00 H +ATOM 4215 HG22 VAL A 282 -9.793 7.985 -0.644 1.00 0.00 H +ATOM 4216 HG23 VAL A 282 -9.949 6.308 -1.067 1.00 0.00 H +ATOM 4217 N VAL A 283 -6.060 7.274 -4.462 1.00 0.00 N +ATOM 4218 CA VAL A 283 -5.518 8.208 -5.412 1.00 0.00 C +ATOM 4219 C VAL A 283 -5.378 7.665 -6.878 1.00 0.00 C +ATOM 4220 O VAL A 283 -5.490 8.510 -7.772 1.00 0.00 O +ATOM 4221 CB VAL A 283 -4.287 8.932 -4.971 1.00 0.00 C +ATOM 4222 CG1 VAL A 283 -4.608 9.961 -3.860 1.00 0.00 C +ATOM 4223 CG2 VAL A 283 -3.115 8.119 -4.491 1.00 0.00 C +ATOM 4224 H VAL A 283 -5.485 7.186 -3.636 1.00 0.00 H +ATOM 4225 HA VAL A 283 -6.285 8.959 -5.607 1.00 0.00 H +ATOM 4226 HB VAL A 283 -3.952 9.525 -5.822 1.00 0.00 H +ATOM 4227 HG11 VAL A 283 -5.300 10.698 -4.266 1.00 0.00 H +ATOM 4228 HG12 VAL A 283 -5.071 9.459 -3.010 1.00 0.00 H +ATOM 4229 HG13 VAL A 283 -3.683 10.476 -3.599 1.00 0.00 H +ATOM 4230 HG21 VAL A 283 -2.835 7.383 -5.244 1.00 0.00 H +ATOM 4231 HG22 VAL A 283 -2.258 8.775 -4.336 1.00 0.00 H +ATOM 4232 HG23 VAL A 283 -3.364 7.577 -3.578 1.00 0.00 H +ATOM 4233 N ASN A 284 -5.208 6.344 -6.974 1.00 0.00 N +ATOM 4234 CA ASN A 284 -4.619 5.757 -8.211 1.00 0.00 C +ATOM 4235 C ASN A 284 -5.626 5.755 -9.425 1.00 0.00 C +ATOM 4236 O ASN A 284 -5.083 6.051 -10.500 1.00 0.00 O +ATOM 4237 CB ASN A 284 -4.108 4.376 -7.950 1.00 0.00 C +ATOM 4238 CG ASN A 284 -2.834 4.368 -7.155 1.00 0.00 C +ATOM 4239 ND2 ASN A 284 -2.455 3.199 -6.681 1.00 0.00 N +ATOM 4240 OD1 ASN A 284 -2.217 5.384 -6.907 1.00 0.00 O +ATOM 4241 H ASN A 284 -5.039 5.802 -6.138 1.00 0.00 H +ATOM 4242 HA ASN A 284 -3.833 6.475 -8.446 1.00 0.00 H +ATOM 4243 HB2 ASN A 284 -4.869 3.745 -7.492 1.00 0.00 H +ATOM 4244 HB3 ASN A 284 -3.867 3.931 -8.916 1.00 0.00 H +ATOM 4245 HD21 ASN A 284 -2.969 2.345 -6.845 1.00 0.00 H +ATOM 4246 HD22 ASN A 284 -1.612 3.260 -6.128 1.00 0.00 H +ATOM 4247 N PRO A 285 -6.978 5.735 -9.264 1.00 0.00 N +ATOM 4248 CA PRO A 285 -7.795 5.855 -10.456 1.00 0.00 C +ATOM 4249 C PRO A 285 -7.559 7.181 -11.174 1.00 0.00 C +ATOM 4250 O PRO A 285 -7.628 7.260 -12.387 1.00 0.00 O +ATOM 4251 CB PRO A 285 -9.133 5.563 -9.870 1.00 0.00 C +ATOM 4252 CG PRO A 285 -8.928 4.588 -8.720 1.00 0.00 C +ATOM 4253 CD PRO A 285 -7.607 5.120 -8.162 1.00 0.00 C +ATOM 4254 HA PRO A 285 -7.574 5.082 -11.193 1.00 0.00 H +ATOM 4255 HB2 PRO A 285 -9.529 6.453 -9.382 1.00 0.00 H +ATOM 4256 HB3 PRO A 285 -9.915 5.211 -10.543 1.00 0.00 H +ATOM 4257 HG2 PRO A 285 -9.652 4.672 -7.909 1.00 0.00 H +ATOM 4258 HG3 PRO A 285 -8.937 3.658 -9.288 1.00 0.00 H +ATOM 4259 HD2 PRO A 285 -7.709 5.953 -7.466 1.00 0.00 H +ATOM 4260 HD3 PRO A 285 -6.944 4.387 -7.702 1.00 0.00 H +ATOM 4261 N PHE A 286 -7.358 8.209 -10.412 1.00 0.00 N +ATOM 4262 CA PHE A 286 -7.445 9.631 -10.937 1.00 0.00 C +ATOM 4263 C PHE A 286 -6.053 9.918 -11.657 1.00 0.00 C +ATOM 4264 O PHE A 286 -6.061 10.501 -12.737 1.00 0.00 O +ATOM 4265 CB PHE A 286 -7.875 10.694 -9.854 1.00 0.00 C +ATOM 4266 CG PHE A 286 -9.173 10.204 -9.286 1.00 0.00 C +ATOM 4267 CD1 PHE A 286 -10.368 10.369 -9.954 1.00 0.00 C +ATOM 4268 CD2 PHE A 286 -9.063 9.355 -8.211 1.00 0.00 C +ATOM 4269 CE1 PHE A 286 -11.464 9.547 -9.581 1.00 0.00 C +ATOM 4270 CE2 PHE A 286 -10.179 8.571 -7.775 1.00 0.00 C +ATOM 4271 CZ PHE A 286 -11.440 8.775 -8.423 1.00 0.00 C +ATOM 4272 H PHE A 286 -7.100 8.182 -9.435 1.00 0.00 H +ATOM 4273 HA PHE A 286 -8.179 9.580 -11.741 1.00 0.00 H +ATOM 4274 HB2 PHE A 286 -7.007 10.805 -9.205 1.00 0.00 H +ATOM 4275 HB3 PHE A 286 -7.906 11.622 -10.426 1.00 0.00 H +ATOM 4276 HD1 PHE A 286 -10.199 10.963 -10.840 1.00 0.00 H +ATOM 4277 HD2 PHE A 286 -8.192 9.139 -7.609 1.00 0.00 H +ATOM 4278 HE1 PHE A 286 -12.393 9.501 -10.129 1.00 0.00 H +ATOM 4279 HE2 PHE A 286 -10.116 7.833 -6.989 1.00 0.00 H +ATOM 4280 HZ PHE A 286 -12.354 8.227 -8.247 1.00 0.00 H +ATOM 4281 N ILE A 287 -4.957 9.322 -11.171 1.00 0.00 N +ATOM 4282 CA ILE A 287 -3.665 9.294 -11.781 1.00 0.00 C +ATOM 4283 C ILE A 287 -3.713 8.579 -13.180 1.00 0.00 C +ATOM 4284 O ILE A 287 -3.237 9.214 -14.144 1.00 0.00 O +ATOM 4285 CB ILE A 287 -2.653 8.631 -10.788 1.00 0.00 C +ATOM 4286 CG1 ILE A 287 -2.456 9.507 -9.487 1.00 0.00 C +ATOM 4287 CG2 ILE A 287 -1.354 8.141 -11.404 1.00 0.00 C +ATOM 4288 CD1 ILE A 287 -1.592 8.816 -8.469 1.00 0.00 C +ATOM 4289 H ILE A 287 -5.133 8.640 -10.446 1.00 0.00 H +ATOM 4290 HA ILE A 287 -3.365 10.312 -12.030 1.00 0.00 H +ATOM 4291 HB ILE A 287 -3.103 7.688 -10.477 1.00 0.00 H +ATOM 4292 HG12 ILE A 287 -2.063 10.510 -9.657 1.00 0.00 H +ATOM 4293 HG13 ILE A 287 -3.377 9.704 -8.938 1.00 0.00 H +ATOM 4294 HG21 ILE A 287 -0.849 8.960 -11.918 1.00 0.00 H +ATOM 4295 HG22 ILE A 287 -0.662 7.596 -10.762 1.00 0.00 H +ATOM 4296 HG23 ILE A 287 -1.674 7.346 -12.077 1.00 0.00 H +ATOM 4297 HD11 ILE A 287 -1.575 9.245 -7.467 1.00 0.00 H +ATOM 4298 HD12 ILE A 287 -1.860 7.761 -8.514 1.00 0.00 H +ATOM 4299 HD13 ILE A 287 -0.578 9.035 -8.803 1.00 0.00 H +ATOM 4300 N TYR A 288 -4.288 7.371 -13.258 1.00 0.00 N +ATOM 4301 CA TYR A 288 -4.506 6.665 -14.597 1.00 0.00 C +ATOM 4302 C TYR A 288 -5.343 7.521 -15.538 1.00 0.00 C +ATOM 4303 O TYR A 288 -5.074 7.651 -16.760 1.00 0.00 O +ATOM 4304 CB TYR A 288 -5.200 5.312 -14.442 1.00 0.00 C +ATOM 4305 CG TYR A 288 -4.610 4.412 -13.377 1.00 0.00 C +ATOM 4306 CD1 TYR A 288 -3.186 4.258 -13.233 1.00 0.00 C +ATOM 4307 CD2 TYR A 288 -5.450 3.713 -12.420 1.00 0.00 C +ATOM 4308 CE1 TYR A 288 -2.673 3.365 -12.310 1.00 0.00 C +ATOM 4309 CE2 TYR A 288 -4.905 2.863 -11.386 1.00 0.00 C +ATOM 4310 CZ TYR A 288 -3.475 2.723 -11.309 1.00 0.00 C +ATOM 4311 OH TYR A 288 -2.840 1.954 -10.447 1.00 0.00 O +ATOM 4312 H TYR A 288 -4.544 6.816 -12.454 1.00 0.00 H +ATOM 4313 HA TYR A 288 -3.628 6.438 -15.201 1.00 0.00 H +ATOM 4314 HB2 TYR A 288 -6.272 5.414 -14.274 1.00 0.00 H +ATOM 4315 HB3 TYR A 288 -5.145 4.813 -15.409 1.00 0.00 H +ATOM 4316 HD1 TYR A 288 -2.485 4.818 -13.834 1.00 0.00 H +ATOM 4317 HD2 TYR A 288 -6.524 3.814 -12.466 1.00 0.00 H +ATOM 4318 HE1 TYR A 288 -1.594 3.383 -12.274 1.00 0.00 H +ATOM 4319 HE2 TYR A 288 -5.526 2.345 -10.670 1.00 0.00 H +ATOM 4320 HH TYR A 288 -3.390 1.357 -9.934 1.00 0.00 H +ATOM 4321 N ALA A 289 -6.452 8.110 -15.027 1.00 0.00 N +ATOM 4322 CA ALA A 289 -7.417 8.779 -15.908 1.00 0.00 C +ATOM 4323 C ALA A 289 -6.898 10.060 -16.496 1.00 0.00 C +ATOM 4324 O ALA A 289 -7.594 10.502 -17.450 1.00 0.00 O +ATOM 4325 CB ALA A 289 -8.739 8.940 -15.199 1.00 0.00 C +ATOM 4326 H ALA A 289 -6.776 7.872 -14.100 1.00 0.00 H +ATOM 4327 HA ALA A 289 -7.690 8.157 -16.761 1.00 0.00 H +ATOM 4328 HB1 ALA A 289 -9.472 9.340 -15.900 1.00 0.00 H +ATOM 4329 HB2 ALA A 289 -9.039 7.938 -14.893 1.00 0.00 H +ATOM 4330 HB3 ALA A 289 -8.527 9.625 -14.378 1.00 0.00 H +ATOM 4331 N TYR A 290 -5.761 10.582 -16.050 1.00 0.00 N +ATOM 4332 CA TYR A 290 -4.938 11.640 -16.687 1.00 0.00 C +ATOM 4333 C TYR A 290 -3.487 11.219 -16.929 1.00 0.00 C +ATOM 4334 O TYR A 290 -2.586 12.094 -16.998 1.00 0.00 O +ATOM 4335 CB TYR A 290 -5.265 12.935 -15.938 1.00 0.00 C +ATOM 4336 CG TYR A 290 -6.724 13.400 -15.978 1.00 0.00 C +ATOM 4337 CD1 TYR A 290 -7.579 13.172 -14.893 1.00 0.00 C +ATOM 4338 CD2 TYR A 290 -7.251 14.123 -17.119 1.00 0.00 C +ATOM 4339 CE1 TYR A 290 -8.902 13.433 -14.953 1.00 0.00 C +ATOM 4340 CE2 TYR A 290 -8.643 14.312 -17.209 1.00 0.00 C +ATOM 4341 CZ TYR A 290 -9.461 13.986 -16.107 1.00 0.00 C +ATOM 4342 OH TYR A 290 -10.774 14.273 -16.221 1.00 0.00 O +ATOM 4343 H TYR A 290 -5.298 10.212 -15.232 1.00 0.00 H +ATOM 4344 HA TYR A 290 -5.366 11.811 -17.675 1.00 0.00 H +ATOM 4345 HB2 TYR A 290 -4.939 12.774 -14.911 1.00 0.00 H +ATOM 4346 HB3 TYR A 290 -4.623 13.749 -16.275 1.00 0.00 H +ATOM 4347 HD1 TYR A 290 -7.187 12.622 -14.050 1.00 0.00 H +ATOM 4348 HD2 TYR A 290 -6.656 14.413 -17.972 1.00 0.00 H +ATOM 4349 HE1 TYR A 290 -9.528 13.363 -14.076 1.00 0.00 H +ATOM 4350 HE2 TYR A 290 -9.015 14.916 -18.023 1.00 0.00 H +ATOM 4351 HH TYR A 290 -10.897 14.512 -17.142 1.00 0.00 H +ATOM 4352 N ARG A 291 -3.273 9.897 -17.206 1.00 0.00 N +ATOM 4353 CA ARG A 291 -1.987 9.350 -17.766 1.00 0.00 C +ATOM 4354 C ARG A 291 -2.149 8.403 -18.953 1.00 0.00 C +ATOM 4355 O ARG A 291 -1.176 8.179 -19.709 1.00 0.00 O +ATOM 4356 CB ARG A 291 -0.991 8.751 -16.689 1.00 0.00 C +ATOM 4357 CG ARG A 291 -0.533 9.843 -15.701 1.00 0.00 C +ATOM 4358 CD ARG A 291 0.385 9.382 -14.624 1.00 0.00 C +ATOM 4359 NE ARG A 291 1.766 9.232 -15.143 1.00 0.00 N +ATOM 4360 CZ ARG A 291 2.622 10.217 -15.451 1.00 0.00 C +ATOM 4361 NH1 ARG A 291 2.373 11.446 -14.952 1.00 0.00 N1+ +ATOM 4362 NH2 ARG A 291 3.727 9.987 -16.191 1.00 0.00 N1+ +ATOM 4363 H ARG A 291 -4.114 9.338 -17.198 1.00 0.00 H +ATOM 4364 HA ARG A 291 -1.376 10.157 -18.173 1.00 0.00 H +ATOM 4365 HB2 ARG A 291 -1.425 7.956 -16.083 1.00 0.00 H +ATOM 4366 HB3 ARG A 291 -0.115 8.429 -17.253 1.00 0.00 H +ATOM 4367 HG2 ARG A 291 -0.170 10.666 -16.316 1.00 0.00 H +ATOM 4368 HG3 ARG A 291 -1.424 10.259 -15.231 1.00 0.00 H +ATOM 4369 HD2 ARG A 291 0.333 10.005 -13.731 1.00 0.00 H +ATOM 4370 HD3 ARG A 291 0.165 8.349 -14.351 1.00 0.00 H +ATOM 4371 HE ARG A 291 2.062 8.286 -15.340 1.00 0.00 H +ATOM 4372 HH11 ARG A 291 1.503 11.745 -14.536 1.00 0.00 H +ATOM 4373 HH12 ARG A 291 3.008 12.228 -15.027 1.00 0.00 H +ATOM 4374 HH21 ARG A 291 3.829 9.085 -16.634 1.00 0.00 H +ATOM 4375 HH22 ARG A 291 4.353 10.754 -16.394 1.00 0.00 H +ATOM 4376 N ILE A 292 -3.353 7.801 -19.063 1.00 0.00 N +ATOM 4377 CA ILE A 292 -3.661 6.879 -20.151 1.00 0.00 C +ATOM 4378 C ILE A 292 -5.076 7.292 -20.688 1.00 0.00 C +ATOM 4379 O ILE A 292 -6.019 7.208 -19.918 1.00 0.00 O +ATOM 4380 CB ILE A 292 -3.695 5.385 -19.797 1.00 0.00 C +ATOM 4381 CG1 ILE A 292 -2.272 5.027 -19.289 1.00 0.00 C +ATOM 4382 CG2 ILE A 292 -4.276 4.429 -20.853 1.00 0.00 C +ATOM 4383 CD1 ILE A 292 -1.986 3.591 -18.739 1.00 0.00 C +ATOM 4384 H ILE A 292 -4.075 7.806 -18.357 1.00 0.00 H +ATOM 4385 HA ILE A 292 -2.878 6.924 -20.908 1.00 0.00 H +ATOM 4386 HB ILE A 292 -4.263 5.267 -18.874 1.00 0.00 H +ATOM 4387 HG12 ILE A 292 -1.604 5.176 -20.138 1.00 0.00 H +ATOM 4388 HG13 ILE A 292 -2.023 5.746 -18.509 1.00 0.00 H +ATOM 4389 HG21 ILE A 292 -3.723 4.413 -21.793 1.00 0.00 H +ATOM 4390 HG22 ILE A 292 -4.455 3.441 -20.428 1.00 0.00 H +ATOM 4391 HG23 ILE A 292 -5.287 4.711 -21.145 1.00 0.00 H +ATOM 4392 HD11 ILE A 292 -1.098 3.173 -19.214 1.00 0.00 H +ATOM 4393 HD12 ILE A 292 -1.646 3.604 -17.703 1.00 0.00 H +ATOM 4394 HD13 ILE A 292 -2.704 2.799 -18.952 1.00 0.00 H +ATOM 4395 N ARG A 293 -5.099 7.698 -21.968 1.00 0.00 N +ATOM 4396 CA ARG A 293 -6.416 7.783 -22.632 1.00 0.00 C +ATOM 4397 C ARG A 293 -7.375 6.552 -22.605 1.00 0.00 C +ATOM 4398 O ARG A 293 -8.621 6.645 -22.423 1.00 0.00 O +ATOM 4399 CB ARG A 293 -6.474 8.458 -24.006 1.00 0.00 C +ATOM 4400 CG ARG A 293 -5.730 9.824 -24.080 1.00 0.00 C +ATOM 4401 CD ARG A 293 -5.626 10.474 -25.425 1.00 0.00 C +ATOM 4402 NE ARG A 293 -4.838 9.737 -26.398 1.00 0.00 N +ATOM 4403 CZ ARG A 293 -4.859 9.796 -27.708 1.00 0.00 C +ATOM 4404 NH1 ARG A 293 -5.890 10.378 -28.423 1.00 0.00 N1+ +ATOM 4405 NH2 ARG A 293 -3.888 9.218 -28.395 1.00 0.00 N1+ +ATOM 4406 H ARG A 293 -4.264 7.825 -22.520 1.00 0.00 H +ATOM 4407 HA ARG A 293 -6.931 8.454 -21.944 1.00 0.00 H +ATOM 4408 HB2 ARG A 293 -6.222 7.810 -24.845 1.00 0.00 H +ATOM 4409 HB3 ARG A 293 -7.474 8.690 -24.373 1.00 0.00 H +ATOM 4410 HG2 ARG A 293 -5.974 10.406 -23.192 1.00 0.00 H +ATOM 4411 HG3 ARG A 293 -4.713 9.565 -23.785 1.00 0.00 H +ATOM 4412 HD2 ARG A 293 -6.634 10.300 -25.801 1.00 0.00 H +ATOM 4413 HD3 ARG A 293 -5.423 11.534 -25.277 1.00 0.00 H +ATOM 4414 HE ARG A 293 -4.044 9.300 -25.953 1.00 0.00 H +ATOM 4415 HH11 ARG A 293 -6.616 10.854 -27.907 1.00 0.00 H +ATOM 4416 HH12 ARG A 293 -5.739 10.703 -29.367 1.00 0.00 H +ATOM 4417 HH21 ARG A 293 -3.191 8.642 -27.945 1.00 0.00 H +ATOM 4418 HH22 ARG A 293 -3.921 9.081 -29.396 1.00 0.00 H +ATOM 4419 N GLU A 294 -6.826 5.398 -22.901 1.00 0.00 N +ATOM 4420 CA GLU A 294 -7.448 4.112 -22.949 1.00 0.00 C +ATOM 4421 C GLU A 294 -8.158 3.834 -21.573 1.00 0.00 C +ATOM 4422 O GLU A 294 -9.284 3.294 -21.574 1.00 0.00 O +ATOM 4423 CB GLU A 294 -6.454 3.039 -23.293 1.00 0.00 C +ATOM 4424 CG GLU A 294 -6.948 1.709 -23.695 1.00 0.00 C +ATOM 4425 CD GLU A 294 -7.787 1.557 -24.989 1.00 0.00 C +ATOM 4426 OE1 GLU A 294 -7.402 2.266 -25.969 1.00 0.00 O +ATOM 4427 OE2 GLU A 294 -8.671 0.714 -25.054 1.00 0.00 O1- +ATOM 4428 H GLU A 294 -5.914 5.461 -23.330 1.00 0.00 H +ATOM 4429 HA GLU A 294 -8.150 4.171 -23.781 1.00 0.00 H +ATOM 4430 HB2 GLU A 294 -5.789 3.398 -24.078 1.00 0.00 H +ATOM 4431 HB3 GLU A 294 -5.732 2.949 -22.481 1.00 0.00 H +ATOM 4432 HG2 GLU A 294 -6.255 0.884 -23.860 1.00 0.00 H +ATOM 4433 HG3 GLU A 294 -7.675 1.355 -22.964 1.00 0.00 H +ATOM 4434 N PHE A 295 -7.639 4.177 -20.439 1.00 0.00 N +ATOM 4435 CA PHE A 295 -8.218 4.056 -19.140 1.00 0.00 C +ATOM 4436 C PHE A 295 -9.442 4.978 -19.046 1.00 0.00 C +ATOM 4437 O PHE A 295 -10.499 4.525 -18.644 1.00 0.00 O +ATOM 4438 CB PHE A 295 -7.201 4.467 -18.024 1.00 0.00 C +ATOM 4439 CG PHE A 295 -6.775 3.355 -17.134 1.00 0.00 C +ATOM 4440 CD1 PHE A 295 -7.805 2.689 -16.440 1.00 0.00 C +ATOM 4441 CD2 PHE A 295 -5.463 2.984 -17.021 1.00 0.00 C +ATOM 4442 CE1 PHE A 295 -7.454 1.586 -15.674 1.00 0.00 C +ATOM 4443 CE2 PHE A 295 -5.142 1.890 -16.188 1.00 0.00 C +ATOM 4444 CZ PHE A 295 -6.155 1.230 -15.584 1.00 0.00 C +ATOM 4445 H PHE A 295 -6.728 4.611 -20.470 1.00 0.00 H +ATOM 4446 HA PHE A 295 -8.547 3.031 -18.971 1.00 0.00 H +ATOM 4447 HB2 PHE A 295 -6.356 5.028 -18.423 1.00 0.00 H +ATOM 4448 HB3 PHE A 295 -7.741 5.231 -17.464 1.00 0.00 H +ATOM 4449 HD1 PHE A 295 -8.844 2.948 -16.579 1.00 0.00 H +ATOM 4450 HD2 PHE A 295 -4.708 3.446 -17.639 1.00 0.00 H +ATOM 4451 HE1 PHE A 295 -8.194 1.052 -15.096 1.00 0.00 H +ATOM 4452 HE2 PHE A 295 -4.121 1.570 -16.043 1.00 0.00 H +ATOM 4453 HZ PHE A 295 -5.789 0.350 -15.076 1.00 0.00 H +ATOM 4454 N ARG A 296 -9.283 6.299 -19.411 1.00 0.00 N +ATOM 4455 CA ARG A 296 -10.399 7.238 -19.294 1.00 0.00 C +ATOM 4456 C ARG A 296 -11.585 6.914 -20.259 1.00 0.00 C +ATOM 4457 O ARG A 296 -12.687 6.920 -19.796 1.00 0.00 O +ATOM 4458 CB ARG A 296 -9.777 8.605 -19.694 1.00 0.00 C +ATOM 4459 CG ARG A 296 -10.769 9.728 -19.595 1.00 0.00 C +ATOM 4460 CD ARG A 296 -10.240 11.161 -19.708 1.00 0.00 C +ATOM 4461 NE ARG A 296 -9.405 11.493 -20.909 1.00 0.00 N +ATOM 4462 CZ ARG A 296 -8.134 11.589 -21.047 1.00 0.00 C +ATOM 4463 NH1 ARG A 296 -7.702 11.924 -22.232 1.00 0.00 N1+ +ATOM 4464 NH2 ARG A 296 -7.300 11.412 -20.049 1.00 0.00 N1+ +ATOM 4465 H ARG A 296 -8.442 6.742 -19.754 1.00 0.00 H +ATOM 4466 HA ARG A 296 -10.854 7.283 -18.304 1.00 0.00 H +ATOM 4467 HB2 ARG A 296 -8.842 8.765 -19.156 1.00 0.00 H +ATOM 4468 HB3 ARG A 296 -9.432 8.706 -20.723 1.00 0.00 H +ATOM 4469 HG2 ARG A 296 -11.615 9.635 -20.276 1.00 0.00 H +ATOM 4470 HG3 ARG A 296 -11.242 9.705 -18.613 1.00 0.00 H +ATOM 4471 HD2 ARG A 296 -11.114 11.779 -19.914 1.00 0.00 H +ATOM 4472 HD3 ARG A 296 -9.966 11.470 -18.699 1.00 0.00 H +ATOM 4473 HE ARG A 296 -9.943 11.561 -21.761 1.00 0.00 H +ATOM 4474 HH11 ARG A 296 -8.257 12.148 -23.045 1.00 0.00 H +ATOM 4475 HH12 ARG A 296 -6.731 12.123 -22.425 1.00 0.00 H +ATOM 4476 HH21 ARG A 296 -7.604 11.320 -19.090 1.00 0.00 H +ATOM 4477 HH22 ARG A 296 -6.291 11.410 -20.092 1.00 0.00 H +ATOM 4478 N GLN A 297 -11.258 6.382 -21.438 1.00 0.00 N +ATOM 4479 CA GLN A 297 -12.266 5.799 -22.377 1.00 0.00 C +ATOM 4480 C GLN A 297 -12.859 4.465 -21.839 1.00 0.00 C +ATOM 4481 O GLN A 297 -14.033 4.465 -21.961 1.00 0.00 O +ATOM 4482 CB GLN A 297 -11.495 5.584 -23.733 1.00 0.00 C +ATOM 4483 CG GLN A 297 -10.923 6.901 -24.368 1.00 0.00 C +ATOM 4484 CD GLN A 297 -9.977 6.651 -25.497 1.00 0.00 C +ATOM 4485 NE2 GLN A 297 -9.335 7.707 -26.020 1.00 0.00 N +ATOM 4486 OE1 GLN A 297 -9.754 5.545 -25.982 1.00 0.00 O +ATOM 4487 H GLN A 297 -10.289 6.273 -21.701 1.00 0.00 H +ATOM 4488 HA GLN A 297 -13.101 6.494 -22.469 1.00 0.00 H +ATOM 4489 HB2 GLN A 297 -10.654 4.910 -23.571 1.00 0.00 H +ATOM 4490 HB3 GLN A 297 -12.061 5.086 -24.520 1.00 0.00 H +ATOM 4491 HG2 GLN A 297 -11.865 7.303 -24.741 1.00 0.00 H +ATOM 4492 HG3 GLN A 297 -10.547 7.656 -23.677 1.00 0.00 H +ATOM 4493 HE21 GLN A 297 -9.809 8.598 -25.979 1.00 0.00 H +ATOM 4494 HE22 GLN A 297 -8.742 7.533 -26.819 1.00 0.00 H +ATOM 4495 N THR A 298 -12.137 3.471 -21.176 1.00 0.00 N +ATOM 4496 CA THR A 298 -12.763 2.281 -20.554 1.00 0.00 C +ATOM 4497 C THR A 298 -13.572 2.685 -19.272 1.00 0.00 C +ATOM 4498 O THR A 298 -14.524 2.068 -18.968 1.00 0.00 O +ATOM 4499 CB THR A 298 -11.687 1.207 -20.236 1.00 0.00 C +ATOM 4500 CG2 THR A 298 -12.262 -0.245 -20.124 1.00 0.00 C +ATOM 4501 OG1 THR A 298 -10.858 1.044 -21.373 1.00 0.00 O +ATOM 4502 H THR A 298 -11.130 3.527 -21.220 1.00 0.00 H +ATOM 4503 HA THR A 298 -13.514 1.892 -21.242 1.00 0.00 H +ATOM 4504 HB THR A 298 -11.033 1.474 -19.407 1.00 0.00 H +ATOM 4505 HG1 THR A 298 -10.435 1.905 -21.358 1.00 0.00 H +ATOM 4506 HG21 THR A 298 -11.432 -0.853 -19.766 1.00 0.00 H +ATOM 4507 HG22 THR A 298 -12.925 -0.198 -19.260 1.00 0.00 H +ATOM 4508 HG23 THR A 298 -12.764 -0.592 -21.027 1.00 0.00 H +ATOM 4509 N PHE A 299 -13.255 3.843 -18.610 1.00 0.00 N +ATOM 4510 CA PHE A 299 -14.039 4.415 -17.539 1.00 0.00 C +ATOM 4511 C PHE A 299 -15.390 4.987 -18.020 1.00 0.00 C +ATOM 4512 O PHE A 299 -16.408 4.852 -17.341 1.00 0.00 O +ATOM 4513 CB PHE A 299 -13.147 5.444 -16.723 1.00 0.00 C +ATOM 4514 CG PHE A 299 -12.275 4.924 -15.596 1.00 0.00 C +ATOM 4515 CD1 PHE A 299 -11.817 3.595 -15.565 1.00 0.00 C +ATOM 4516 CD2 PHE A 299 -11.629 5.903 -14.789 1.00 0.00 C +ATOM 4517 CE1 PHE A 299 -10.728 3.305 -14.675 1.00 0.00 C +ATOM 4518 CE2 PHE A 299 -10.556 5.599 -13.954 1.00 0.00 C +ATOM 4519 CZ PHE A 299 -10.150 4.311 -13.935 1.00 0.00 C +ATOM 4520 H PHE A 299 -12.440 4.354 -18.917 1.00 0.00 H +ATOM 4521 HA PHE A 299 -14.418 3.584 -16.943 1.00 0.00 H +ATOM 4522 HB2 PHE A 299 -12.506 5.999 -17.407 1.00 0.00 H +ATOM 4523 HB3 PHE A 299 -13.848 6.163 -16.300 1.00 0.00 H +ATOM 4524 HD1 PHE A 299 -12.214 2.782 -16.155 1.00 0.00 H +ATOM 4525 HD2 PHE A 299 -11.939 6.935 -14.851 1.00 0.00 H +ATOM 4526 HE1 PHE A 299 -10.337 2.298 -14.691 1.00 0.00 H +ATOM 4527 HE2 PHE A 299 -10.059 6.400 -13.427 1.00 0.00 H +ATOM 4528 HZ PHE A 299 -9.312 4.098 -13.287 1.00 0.00 H +ATOM 4529 N ARG A 300 -15.389 5.673 -19.174 1.00 0.00 N +ATOM 4530 CA ARG A 300 -16.572 6.303 -19.823 1.00 0.00 C +ATOM 4531 C ARG A 300 -17.579 5.221 -20.329 1.00 0.00 C +ATOM 4532 O ARG A 300 -18.774 5.296 -20.104 1.00 0.00 O +ATOM 4533 CB ARG A 300 -16.327 7.202 -20.969 1.00 0.00 C +ATOM 4534 CG ARG A 300 -15.585 8.530 -20.744 1.00 0.00 C +ATOM 4535 CD ARG A 300 -15.661 9.466 -21.935 1.00 0.00 C +ATOM 4536 NE ARG A 300 -15.070 8.788 -23.105 1.00 0.00 N +ATOM 4537 CZ ARG A 300 -14.592 9.381 -24.176 1.00 0.00 C +ATOM 4538 NH1 ARG A 300 -14.678 10.733 -24.354 1.00 0.00 N1+ +ATOM 4539 NH2 ARG A 300 -14.160 8.643 -25.196 1.00 0.00 N1+ +ATOM 4540 H ARG A 300 -14.532 5.812 -19.690 1.00 0.00 H +ATOM 4541 HA ARG A 300 -17.031 6.984 -19.106 1.00 0.00 H +ATOM 4542 HB2 ARG A 300 -15.865 6.584 -21.740 1.00 0.00 H +ATOM 4543 HB3 ARG A 300 -17.289 7.394 -21.446 1.00 0.00 H +ATOM 4544 HG2 ARG A 300 -16.301 9.001 -20.070 1.00 0.00 H +ATOM 4545 HG3 ARG A 300 -14.675 8.376 -20.164 1.00 0.00 H +ATOM 4546 HD2 ARG A 300 -16.634 9.927 -22.107 1.00 0.00 H +ATOM 4547 HD3 ARG A 300 -15.033 10.282 -21.577 1.00 0.00 H +ATOM 4548 HE ARG A 300 -15.062 7.781 -23.033 1.00 0.00 H +ATOM 4549 HH11 ARG A 300 -15.096 11.321 -23.647 1.00 0.00 H +ATOM 4550 HH12 ARG A 300 -14.213 11.281 -25.065 1.00 0.00 H +ATOM 4551 HH21 ARG A 300 -13.927 7.671 -25.047 1.00 0.00 H +ATOM 4552 HH22 ARG A 300 -13.870 9.002 -26.094 1.00 0.00 H +ATOM 4553 N LYS A 301 -16.977 4.216 -20.899 1.00 0.00 N +ATOM 4554 CA LYS A 301 -17.631 2.927 -21.259 1.00 0.00 C +ATOM 4555 C LYS A 301 -18.356 2.282 -20.087 1.00 0.00 C +ATOM 4556 O LYS A 301 -19.473 1.740 -20.180 1.00 0.00 O +ATOM 4557 CB LYS A 301 -16.654 1.951 -21.866 1.00 0.00 C +ATOM 4558 CG LYS A 301 -16.205 2.242 -23.313 1.00 0.00 C +ATOM 4559 CD LYS A 301 -15.013 1.410 -23.809 1.00 0.00 C +ATOM 4560 CE LYS A 301 -14.584 1.610 -25.271 1.00 0.00 C +ATOM 4561 NZ LYS A 301 -13.295 0.993 -25.624 1.00 0.00 N1+ +ATOM 4562 H LYS A 301 -15.985 4.211 -21.089 1.00 0.00 H +ATOM 4563 HA LYS A 301 -18.326 3.172 -22.062 1.00 0.00 H +ATOM 4564 HB2 LYS A 301 -15.765 1.981 -21.237 1.00 0.00 H +ATOM 4565 HB3 LYS A 301 -17.090 0.951 -21.856 1.00 0.00 H +ATOM 4566 HG2 LYS A 301 -17.008 1.923 -23.979 1.00 0.00 H +ATOM 4567 HG3 LYS A 301 -16.097 3.269 -23.664 1.00 0.00 H +ATOM 4568 HD2 LYS A 301 -14.157 1.626 -23.170 1.00 0.00 H +ATOM 4569 HD3 LYS A 301 -15.160 0.337 -23.687 1.00 0.00 H +ATOM 4570 HE2 LYS A 301 -15.333 1.130 -25.900 1.00 0.00 H +ATOM 4571 HE3 LYS A 301 -14.631 2.682 -25.458 1.00 0.00 H +ATOM 4572 HZ1 LYS A 301 -12.510 1.436 -25.169 1.00 0.00 H +ATOM 4573 HZ2 LYS A 301 -13.185 0.043 -25.299 1.00 0.00 H +ATOM 4574 HZ3 LYS A 301 -13.078 1.006 -26.610 1.00 0.00 H +ATOM 4575 N ILE A 302 -17.739 2.338 -18.913 1.00 0.00 N +ATOM 4576 CA ILE A 302 -18.284 1.728 -17.686 1.00 0.00 C +ATOM 4577 C ILE A 302 -19.307 2.677 -17.169 1.00 0.00 C +ATOM 4578 O ILE A 302 -20.458 2.215 -16.961 1.00 0.00 O +ATOM 4579 CB ILE A 302 -17.180 1.378 -16.666 1.00 0.00 C +ATOM 4580 CG1 ILE A 302 -16.437 0.102 -17.103 1.00 0.00 C +ATOM 4581 CG2 ILE A 302 -17.680 1.237 -15.205 1.00 0.00 C +ATOM 4582 CD1 ILE A 302 -15.061 0.104 -16.481 1.00 0.00 C +ATOM 4583 H ILE A 302 -16.797 2.689 -18.806 1.00 0.00 H +ATOM 4584 HA ILE A 302 -18.908 0.866 -17.921 1.00 0.00 H +ATOM 4585 HB ILE A 302 -16.387 2.126 -16.667 1.00 0.00 H +ATOM 4586 HG12 ILE A 302 -16.939 -0.747 -16.640 1.00 0.00 H +ATOM 4587 HG13 ILE A 302 -16.433 -0.052 -18.182 1.00 0.00 H +ATOM 4588 HG21 ILE A 302 -17.841 2.203 -14.726 1.00 0.00 H +ATOM 4589 HG22 ILE A 302 -18.592 0.641 -15.194 1.00 0.00 H +ATOM 4590 HG23 ILE A 302 -16.941 0.737 -14.579 1.00 0.00 H +ATOM 4591 HD11 ILE A 302 -14.431 0.987 -16.586 1.00 0.00 H +ATOM 4592 HD12 ILE A 302 -14.939 -0.233 -15.451 1.00 0.00 H +ATOM 4593 HD13 ILE A 302 -14.431 -0.563 -17.070 1.00 0.00 H +ATOM 4594 N ILE A 303 -19.060 3.979 -17.012 1.00 0.00 N +ATOM 4595 CA ILE A 303 -19.875 4.866 -16.198 1.00 0.00 C +ATOM 4596 C ILE A 303 -21.018 5.465 -16.995 1.00 0.00 C +ATOM 4597 O ILE A 303 -22.042 5.816 -16.458 1.00 0.00 O +ATOM 4598 CB ILE A 303 -18.961 5.996 -15.725 1.00 0.00 C +ATOM 4599 CG1 ILE A 303 -17.841 5.455 -14.736 1.00 0.00 C +ATOM 4600 CG2 ILE A 303 -19.647 7.237 -14.943 1.00 0.00 C +ATOM 4601 CD1 ILE A 303 -16.516 6.307 -14.741 1.00 0.00 C +ATOM 4602 H ILE A 303 -18.099 4.253 -17.161 1.00 0.00 H +ATOM 4603 HA ILE A 303 -20.378 4.267 -15.439 1.00 0.00 H +ATOM 4604 HB ILE A 303 -18.442 6.339 -16.619 1.00 0.00 H +ATOM 4605 HG12 ILE A 303 -18.119 5.417 -13.683 1.00 0.00 H +ATOM 4606 HG13 ILE A 303 -17.472 4.502 -15.115 1.00 0.00 H +ATOM 4607 HG21 ILE A 303 -20.157 6.838 -14.066 1.00 0.00 H +ATOM 4608 HG22 ILE A 303 -18.902 7.963 -14.618 1.00 0.00 H +ATOM 4609 HG23 ILE A 303 -20.439 7.798 -15.439 1.00 0.00 H +ATOM 4610 HD11 ILE A 303 -16.355 6.762 -13.764 1.00 0.00 H +ATOM 4611 HD12 ILE A 303 -15.684 5.610 -14.838 1.00 0.00 H +ATOM 4612 HD13 ILE A 303 -16.501 7.110 -15.478 1.00 0.00 H +ATOM 4613 N ARG A 304 -21.006 5.515 -18.309 1.00 0.00 N +ATOM 4614 CA ARG A 304 -22.180 5.813 -19.192 1.00 0.00 C +ATOM 4615 C ARG A 304 -23.180 4.653 -19.361 1.00 0.00 C +ATOM 4616 O ARG A 304 -24.388 4.959 -19.718 1.00 0.00 O +ATOM 4617 CB ARG A 304 -21.643 6.297 -20.579 1.00 0.00 C +ATOM 4618 CG ARG A 304 -20.961 7.611 -20.712 1.00 0.00 C +ATOM 4619 CD ARG A 304 -20.547 7.900 -22.117 1.00 0.00 C +ATOM 4620 NE ARG A 304 -19.836 9.156 -22.297 1.00 0.00 N +ATOM 4621 CZ ARG A 304 -19.451 9.848 -23.370 1.00 0.00 C +ATOM 4622 NH1 ARG A 304 -18.846 11.079 -23.305 1.00 0.00 N1+ +ATOM 4623 NH2 ARG A 304 -19.588 9.315 -24.518 1.00 0.00 N1+ +ATOM 4624 H ARG A 304 -20.092 5.424 -18.730 1.00 0.00 H +ATOM 4625 HA ARG A 304 -22.717 6.701 -18.859 1.00 0.00 H +ATOM 4626 HB2 ARG A 304 -21.012 5.473 -20.913 1.00 0.00 H +ATOM 4627 HB3 ARG A 304 -22.420 6.271 -21.343 1.00 0.00 H +ATOM 4628 HG2 ARG A 304 -21.669 8.302 -20.256 1.00 0.00 H +ATOM 4629 HG3 ARG A 304 -20.045 7.613 -20.121 1.00 0.00 H +ATOM 4630 HD2 ARG A 304 -19.844 7.111 -22.387 1.00 0.00 H +ATOM 4631 HD3 ARG A 304 -21.313 7.839 -22.890 1.00 0.00 H +ATOM 4632 HE ARG A 304 -19.662 9.708 -21.469 1.00 0.00 H +ATOM 4633 HH11 ARG A 304 -18.373 11.446 -22.492 1.00 0.00 H +ATOM 4634 HH12 ARG A 304 -18.496 11.598 -24.098 1.00 0.00 H +ATOM 4635 HH21 ARG A 304 -20.114 8.460 -24.631 1.00 0.00 H +ATOM 4636 HH22 ARG A 304 -19.259 9.737 -25.375 1.00 0.00 H +ATOM 4643 N SER A 305 -22.781 3.462 -18.960 1.00 0.00 N +ATOM 4644 CA SER A 305 -23.513 2.204 -18.940 1.00 0.00 C +ATOM 4645 C SER A 305 -24.097 1.738 -17.641 1.00 0.00 C +ATOM 4646 O SER A 305 -24.204 2.362 -16.583 1.00 0.00 O +ATOM 4647 CB SER A 305 -22.643 1.062 -19.656 1.00 0.00 C +ATOM 4648 OG SER A 305 -23.408 -0.097 -19.899 1.00 0.00 O +ATOM 4649 H SER A 305 -21.835 3.330 -18.633 1.00 0.00 H +ATOM 4650 HA SER A 305 -24.390 2.346 -19.572 1.00 0.00 H +ATOM 4651 HB2 SER A 305 -22.148 1.379 -20.574 1.00 0.00 H +ATOM 4652 HB3 SER A 305 -21.765 0.724 -19.106 1.00 0.00 H +ATOM 4653 HG SER A 305 -23.490 -0.579 -19.073 1.00 0.00 H +ATOM 4637 N NME A 305A -24.616 0.390 -17.915 1.00 0.00 N +ATOM 4638 CA NME A 305A -25.299 -0.364 -16.854 1.00 0.00 C +ATOM 4639 H NME A 305A -24.504 -0.017 -18.832 1.00 0.00 H +ATOM 4640 1HA NME A 305A -25.381 0.256 -15.961 1.00 0.00 H +ATOM 4641 2HA NME A 305A -24.728 -1.263 -16.621 1.00 0.00 H +ATOM 4642 3HA NME A 305A -26.296 -0.646 -17.193 1.00 0.00 H +TER +ATOM 4654 Na NA A 306 -2.456 -0.528 -2.531 1.00 0.00 Na +END diff --git a/membranes/packmol_memgen_setup.ipynb b/membranes/packmol_memgen_setup.ipynb new file mode 100644 index 00000000..586fcc8c --- /dev/null +++ b/membranes/packmol_memgen_setup.ipynb @@ -0,0 +1,833 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "814578a2-71ad-4d3d-9004-221a0f66fe87", + "metadata": {}, + "source": [ + "# Membrane Protein RBFE with packmol-memgen and OpenFE\n", + "\n", + "This tutorial walks through setting up a Relative Binding Free Energy (RBFE) simulation for a membrane-embedded protein using:\n", + "- `packmol-memgen`: to build the lipid bilayer system\n", + "- `OpenMM`: to check if we can run a few steps of MD with the system\n", + "- `openfe`: to define and run the RBFE network\n", + "\n", + "**System**: A2A adenosine receptor (GPCR) in a POPC membrane\n", + "\n", + "**Ligands**: Congeneric small molecules whose relative binding affinities we wish to predict" + ] + }, + { + "cell_type": "markdown", + "id": "7bfa183b-2087-44db-8420-92e47c570cea", + "metadata": {}, + "source": [ + "## Imports" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "e4e1763e-bdb2-46ca-a2e0-c1401af9c728", + "metadata": {}, + "outputs": [], + "source": [ + "import pathlib\n", + "import re\n", + "import subprocess\n", + "import xml.etree.ElementTree as ET\n", + "from collections import defaultdict\n", + "\n", + "import openmmforcefields\n", + "from openmm import (\n", + " LangevinMiddleIntegrator,\n", + " MonteCarloMembraneBarostat,\n", + " unit,\n", + ")\n", + "from openmm.app import (\n", + " ForceField, HBonds, PDBFile, PME, Simulation, Topology,\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "97214289-05af-4a04-8e7b-3487a757af36", + "metadata": {}, + "source": [ + "## Contents\n", + "\n", + "1. [System preparation with packmol-memgen](#1-system-preparation-with-packmol-memgen)\n", + "2. [Fix common PDB issues and prepare the topology](#2-fix-common-pdb-issues-and-prepare-the-topology)\n", + "3. [Running a short MD smoke test](#3-running-a-short-md-smoke-test)\n", + "4. [Set up and run the RBFE campaign](#4-set-up-and-run-the-rbfe-campaign)\n", + "5. [Going further: the Python API](#5-going-further-the-python-api)" + ] + }, + { + "cell_type": "markdown", + "id": "9f1fb27a-81d1-4c31-a5fc-933d9a9e20ee", + "metadata": {}, + "source": [ + "## 1. System preparation with packmol-memgen\n", + "\n", + "We use `packmol-memgen` to embed the A2A receptor into a POPC bilayer. \n", + "The receptor PDB (`a2a/a2a.pdb`) should already be:\n", + "- Oriented along the membrane normal (PPM server or OPM database)\n", + "- Protonation states assigned\n", + "\n", + "> **Note:** We pass `--preoriented` because the PDB was downloaded from the OPM database, \n", + "> which already aligns the protein relative to the membrane midplane. \n", + "> Remove this flag if your structure has not been pre-oriented." + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "a08b8f1d-7de9-45f3-9065-684cc936837b", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "Processing segment 2 of 9..\n", + "Processing segment 3 of 9..\n", + "Processing segment 4 of 9\n", + "Processing segment 5 of 9\n", + "Processing segment 6 of 9\n", + "Processing segment 7 of 9\n", + "Processing segment 8 of 9\n", + "Processing segment 9 of 9\u001b[F\n", + "All-together Packing..........\n", + "########################################################################################################################################\n", + "########################################################################################################################################\n", + "DONE!\n", + "\n" + ] + } + ], + "source": [ + "cmd = [\n", + " \"packmol-memgen\",\n", + " \"--pdb\", \"a2a/a2a.pdb\",\n", + " \"--lipids\", \"POPC\",\n", + " \"--preoriented\",\n", + " \"--dist\", \"17\", # minimum distance (Å) from protein to box edge in xy\n", + " \"--dist_wat\", \"15\", # water layer thickness (Å) on each side\n", + " \"--salt\",\n", + " \"--salt_c\", \"K+\", \n", + " \"--saltcon\", \"0.15\", # 150 mM KCl\n", + " \"--nottrim\", # keep all atoms; don't trim lipids that overlap with protein\n", + " \"--overwrite\",\n", + " \"--notprotonate\", # protonation already handled\n", + " \"--charmm\", # one residue per lipid (required by the merged Amber lipid17_merged.xml)\n", + "]\n", + "\n", + "result = subprocess.run(cmd, capture_output=True, text=True)\n", + "print(result.stdout[-3000:]) # last 3000 chars of stdout\n", + "if result.returncode != 0:\n", + " print(\"STDERR:\", result.stderr[-2000:])" + ] + }, + { + "cell_type": "markdown", + "id": "1adc9fdc-e7c1-428c-a757-cc6f1ed6fed4", + "metadata": {}, + "source": [ + "### Key flags explained\n", + "\n", + "| Flag | Purpose |\n", + "|---|---|\n", + "| `--preoriented` | Skip PPM alignment; the PDB is already membrane-oriented |\n", + "| `--dist 17` | ~17 Å padding between protein and periodic box edge in the xy-plane |\n", + "| `--dist_wat 15` | Water thickness above/below the bilayer |\n", + "| `--nottrim` | Prevents clipping of lipid tails that partially overlap the protein |\n", + "| `--charmm` | One residue per lipid instead of split head/tail residues, matching the merged Amber Lipid17 template |\n", + "| `--notprotonate` | Skip internal protonation step (we have already handled this) |\n", + "\n", + "The main output we need is **`bilayer_a2a.pdb`**. \n", + "`packmol-memgen` also writes a log file containing the box vectors which we will need below." + ] + }, + { + "cell_type": "markdown", + "id": "49cd9de0-456e-4dc8-8c1d-331aedd0d8b0", + "metadata": {}, + "source": [ + "## 2. Fix common PDB issues and prepare the topology\n", + "\n", + "### 2a. Parse box dimensions from the log file and patch the CRYST1 record\n", + "`packmol-memgen` writes box dimensions to the log file but not to the CRYST1 record. We extract the dimensions from the log and save them in the PDB file as CRYST1 record." + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "ae62cc19-c008-4660-ade5-7fb943353806", + "metadata": {}, + "outputs": [], + "source": [ + "def parse_box_from_log(log_path: str) -> tuple[float, float, float]:\n", + " \"\"\"\n", + " Extract box dimensions (Å) from a packmol-memgen log file.\n", + " \n", + " Looks for lines of the form:\n", + " x_len = 88.52550719674292\n", + " y_len = 88.52550719674292\n", + " z_len = 108.602\n", + " \"\"\"\n", + " dims = {}\n", + " pattern = re.compile(r\"(x_len|y_len|z_len)\\s*=\\s*(\\d+\\.\\d+)\")\n", + " with open(log_path) as fh:\n", + " for line in fh:\n", + " m = pattern.search(line)\n", + " if m:\n", + " dims[m.group(1)] = float(m.group(2))\n", + " if len(dims) == 3:\n", + " break\n", + " if len(dims) < 3:\n", + " raise ValueError(\n", + " f\"Could not find x_len/y_len/z_len in {log_path}. \"\n", + " f\"Found: {dims}\"\n", + " )\n", + " return dims[\"x_len\"], dims[\"y_len\"], dims[\"z_len\"]\n", + "\n", + "def patch_cryst1(pdb_in: str, pdb_out: str, a: float, b: float, c: float) -> None:\n", + " \"\"\"Write / overwrite the CRYST1 record with correct box vectors.\"\"\"\n", + " cryst1 = f\"CRYST1{a:9.3f}{b:9.3f}{c:9.3f} 90.00 90.00 90.00 P 1 1\\n\"\n", + " lines = open(pdb_in).readlines()\n", + " lines = [l for l in lines if not l.startswith(\"CRYST1\")]\n", + " lines.insert(0, cryst1)\n", + " with open(pdb_out, \"w\") as fh:\n", + " fh.writelines(lines)\n", + " print(f\"Written {pdb_out} with CRYST1: a={a}, b={b}, c={c}\")" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "3ab57fef-f4bf-4d0f-916a-dc4382f7fc59", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Written a2a/bilayer_a2a_fixed.pdb with CRYST1: a=88.52550719674292, b=88.52550719674292, c=108.602\n" + ] + } + ], + "source": [ + "a, b, c = parse_box_from_log(\"a2a/packmol-memgen.log\")\n", + "patch_cryst1(\"a2a/bilayer_a2a.pdb\", \"a2a/bilayer_a2a_fixed.pdb\", a, b, c)" + ] + }, + { + "cell_type": "markdown", + "id": "57396e12-e567-4810-bd76-c5b9192c40fb", + "metadata": {}, + "source": [ + "### 2b. Fix the element column for ions\n", + "\n", + "The last column of the PDB ATOM/HETATM record may contain a single-character element symbol instead of the correct two-character one. For example, the sodium ion line looks like:\n", + "\n", + "`ATOM 4654 Na NA A 298 -2.406 -0.748 -2.531 1.00 0.00 N`\n", + "\n", + "The element column reads N instead of NA, causing OpenMM to misidentify the ion as nitrogen. We will fix this here:" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "06347612-7795-46eb-8476-7368a135454b", + "metadata": {}, + "outputs": [], + "source": [ + "def fix_ion_elements(pdb_in: str, pdb_out: str) -> None:\n", + " \"\"\"Correct the element column (cols 77-78) for ions that packmol-memgen\n", + " writes with a truncated element symbol.\n", + "\n", + " Args:\n", + " pdb_in: Path to the input PDB file.\n", + " pdb_out: Path to the output PDB file.\n", + " \"\"\"\n", + " # (residue_name, atom_name) → correct two-character element string\n", + " fixes = {\n", + " (\"NA\", \"Na\"): \"NA\",\n", + " (\"CL\", \"Cl\"): \"CL\",\n", + " (\"K+\", \"K\" ): \" K\",\n", + " (\"MG\", \"Mg\"): \"MG\",\n", + " }\n", + " corrected = 0\n", + " out_lines = []\n", + " with open(pdb_in) as fh:\n", + " for line in fh:\n", + " if line.startswith((\"ATOM\", \"HETATM\")) and len(line) >= 78:\n", + " res_name = line[17:20].strip()\n", + " atom_name = line[12:16].strip()\n", + " key = (res_name, atom_name)\n", + " if key in fixes and line[76:78].strip() != fixes[key].strip():\n", + " line = line[:76] + fixes[key] + line[78:]\n", + " corrected += 1\n", + " out_lines.append(line)\n", + " with open(pdb_out, \"w\") as fh:\n", + " fh.writelines(out_lines)\n", + " print(f\"Fixed element column for {corrected} ion records → {pdb_out}\")" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "6f5c84fb-9767-4237-94c7-c8cfd6a114f4", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Fixed element column for 1 ion records → a2a/bilayer_a2a_fixed.pdb\n" + ] + } + ], + "source": [ + "fix_ion_elements(\"a2a/bilayer_a2a_fixed.pdb\", \"a2a/bilayer_a2a_fixed.pdb\")" + ] + }, + { + "cell_type": "markdown", + "id": "328ebd41-8e1d-4696-a8eb-30af0c39a3b6", + "metadata": {}, + "source": [ + "### 2c. Add lipid bond information and prepare the topology\n", + "\n", + "`packmol-memgen` does not write `CONECT` records for lipid residues, which is a known issue. Lipids are heterogens and are required by the PDB spec to use `CONECT` records and files that omit them are nonstandard.\n", + "The fix is to load the bond definitions from the Amber lipid17 force field XML before reading the PDB, so that `createStandardBonds()` can apply them. See https://github.com/openmm/openmm/issues/4997#issuecomment-3290668970 for a discussion on that." + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "1e3caf73-5ec0-4a88-a892-ba80d4139b0b", + "metadata": {}, + "outputs": [], + "source": [ + "_RESNAME_FIXES: dict[str, str] = {\n", + " \"POP\": \"POPC\",\n", + "}\n", + "\n", + "def extract_bond_info(xml_path: str, output_path: str) -> None:\n", + " \"\"\"Convert bond definitions from Amber FF XML format to the\n", + " from/to format expected by Topology.loadBondDefinitions().\n", + "\n", + " Amber FF XML uses: \n", + " loadBondDefinitions expects: \n", + "\n", + " Args:\n", + " xml_path: Path to the Amber FF XML (e.g. lipid17_merged.xml).\n", + " output_path: Path to write the converted XML.\n", + " \"\"\"\n", + " tree = ET.parse(xml_path)\n", + " root = tree.getroot()\n", + " residues = root.find(\"Residues\")\n", + " with open(output_path, \"w\") as f:\n", + " f.write(\"\\n\")\n", + " for residue in residues.findall(\"Residue\"):\n", + " res_name = residue.get(\"name\")\n", + " f.write(f' \\n')\n", + " for bond in residue.findall(\"Bond\"):\n", + " atom1 = bond.get(\"atomName1\")\n", + " atom2 = bond.get(\"atomName2\")\n", + " f.write(f' \\n')\n", + " f.write(' \\n')\n", + " f.write(\"\\n\")\n", + " print(f\"Bond definitions saved to: {output_path}\")\n", + "\n", + "\n", + "def prepare_membrane_topology(\n", + " input_pdb: str,\n", + " output_pdb: str,\n", + " verbose: bool = True,\n", + ") -> None:\n", + " \"\"\"Prepare a packmol-memgen --charmm PDB for use with OpenMM.\n", + "\n", + " Topology.loadBondDefinitions() must be called with the converted lipid\n", + " bond XML before calling this function, so that createStandardBonds()\n", + " can find and apply the lipid bond templates.\n", + "\n", + " This function also renames POP → POPC to match the force field template\n", + " names, since packmol-memgen truncates POPC to POP in CHARMM output.\n", + "\n", + " Args:\n", + " input_pdb: Path to the input PDB (with CRYST1 already patched).\n", + " output_pdb: Path to write the corrected PDB.\n", + " verbose: If True, print a per-residue-type bond count summary.\n", + " \"\"\"\n", + " pdb = PDBFile(input_pdb)\n", + "\n", + " if pdb.topology.getPeriodicBoxVectors() is None:\n", + " raise ValueError(\n", + " \"No periodic box vectors found. \"\n", + " \"Run patch_cryst1() before calling prepare_membrane_topology().\"\n", + " )\n", + "\n", + " for res in pdb.topology.residues():\n", + " if res.name in _RESNAME_FIXES:\n", + " res.name = _RESNAME_FIXES[res.name]\n", + "\n", + " pdb.topology.createStandardBonds()\n", + "\n", + " with open(output_pdb, \"w\") as fh:\n", + " PDBFile.writeFile(pdb.topology, pdb.positions, fh, keepIds=True)\n", + "\n", + " if verbose:\n", + " counts: dict[str, int] = defaultdict(int)\n", + " for bond in pdb.topology.bonds():\n", + " counts[bond[0].residue.name] += 1\n", + " print(f\"{'Residue':<8} {'Total bonds':>12}\")\n", + " print(\"-\" * 22)\n", + " for name, count in sorted(counts.items()):\n", + " print(f\"{name:<8} {count:>12}\")\n", + " print(f\"\\nSaved : {output_pdb}\")" + ] + }, + { + "cell_type": "markdown", + "id": "566c4f87-e783-4bbf-961e-334bf882ac10", + "metadata": {}, + "source": [ + "Now run the full pipeline. The order matters: `loadBondDefinitions` must be called before PDBFile:" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "af484c5e-e74d-45cd-8beb-d2bbfa9c5afb", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Bond definitions saved to: a2a/lipid17_bonds.xml\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openmm/app/internal/pdbstructure.py:441: UserWarning: WARNING: two consecutive residues with same number (ATOM 3199 N NME A 210 17.633 8.568 -23.707 1.00 0.00 N , ATOM 3198 HD23 LEU A 210 13.213 5.988 -24.001 1.00 0.00 H )\n", + " warnings.warn(\"WARNING: two consecutive residues with same number (%s, %s)\" % (atom, self._current_residue.atoms[-1]))\n", + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openmm/app/internal/pdbstructure.py:441: UserWarning: WARNING: two consecutive residues with same number (ATOM 3211 N GLU A 211 9.982 5.977 -38.597 1.00 0.00 N , ATOM 3210 HH33 ACE A 211 11.950 4.338 -37.817 1.00 0.00 H )\n", + " warnings.warn(\"WARNING: two consecutive residues with same number (%s, %s)\" % (atom, self._current_residue.atoms[-1]))\n", + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openmm/app/internal/pdbstructure.py:441: UserWarning: WARNING: two consecutive residues with same number (ATOM 4648 N NME A 297 -24.566 0.170 -17.915 1.00 0.00 N , ATOM 4647 HG SER A 297 -23.441 -0.799 -19.073 1.00 0.00 H )\n", + " warnings.warn(\"WARNING: two consecutive residues with same number (%s, %s)\" % (atom, self._current_residue.atoms[-1]))\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Residue Total bonds\n", + "----------------------\n", + "ACE 6\n", + "ALA 390\n", + "ARG 312\n", + "ASN 182\n", + "ASP 48\n", + "CYS 150\n", + "GLN 136\n", + "GLU 105\n", + "GLY 128\n", + "HIS 110\n", + "HOH 32374\n", + "ILE 551\n", + "LEU 684\n", + "LYS 110\n", + "MET 102\n", + "NME 10\n", + "PHE 399\n", + "POPC 28462\n", + "PRO 180\n", + "SER 165\n", + "THR 154\n", + "TRP 156\n", + "TYR 220\n", + "VAL 416\n", + "\n", + "Saved : a2a/bilayer_a2a_prepped.pdb\n" + ] + } + ], + "source": [ + "# Find the lipid17 XML bundled with openmmforcefields\n", + "ff_xml = str(\n", + " pathlib.Path(openmmforcefields.__file__).parent\n", + " / \"ffxml\" / \"amber\" / \"lipid17_merged.xml\"\n", + ")\n", + "\n", + "# Step 1: convert atomName1/atomName2 → from/to format\n", + "extract_bond_info(ff_xml, \"a2a/lipid17_bonds.xml\")\n", + "\n", + "# Step 2: register with OpenMM — must happen before PDBFile() is called\n", + "Topology.loadBondDefinitions(\"a2a/lipid17_bonds.xml\")\n", + "\n", + "# Step 3: rename residues, build bonds, write corrected PDB\n", + "prepare_membrane_topology(\n", + " input_pdb=\"a2a/bilayer_a2a_fixed.pdb\",\n", + " output_pdb=\"a2a/bilayer_a2a_prepped.pdb\",\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "5901d041-0fcd-48e9-b172-617c4ae896ca", + "metadata": {}, + "source": [ + "## 3. Running a short MD smoke test\n", + "\n", + "> **Note — this is a smoke test, not a production equilibration.**\n", + "> The minimisation + 500 NPT steps below only confirm the system is\n", + "> parameterizable and runs without exploding. A real setup needs proper\n", + "> equilibration: an NVT warmup with restraints on the protein and lipid\n", + "> headgroups, then a staged NPT run with the membrane barostat, before\n", + "> production. Don't feed `complex_equ.pdb` straight into the RBFE campaign." + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "id": "41fe7285-54e7-4989-b5be-86aef224888e", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openmm/app/internal/pdbstructure.py:441: UserWarning: WARNING: two consecutive residues with same number (HETATM 3199 N NME A 210 17.633 8.568 -23.707 1.00 0.00 N , ATOM 3198 HD23 LEU A 210 13.213 5.988 -24.001 1.00 0.00 H )\n", + " warnings.warn(\"WARNING: two consecutive residues with same number (%s, %s)\" % (atom, self._current_residue.atoms[-1]))\n", + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openmm/app/internal/pdbstructure.py:441: UserWarning: WARNING: two consecutive residues with same number (ATOM 3212 N GLU A 211 9.982 5.977 -38.597 1.00 0.00 N , HETATM 3211 H3 ACE A 211 11.950 4.338 -37.817 1.00 0.00 H )\n", + " warnings.warn(\"WARNING: two consecutive residues with same number (%s, %s)\" % (atom, self._current_residue.atoms[-1]))\n", + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openmm/app/internal/pdbstructure.py:441: UserWarning: WARNING: two consecutive residues with same number (HETATM 4649 N NME A 297 -24.566 0.170 -17.915 1.00 0.00 N , ATOM 4648 HG SER A 297 -23.441 -0.799 -19.073 1.00 0.00 H )\n", + " warnings.warn(\"WARNING: two consecutive residues with same number (%s, %s)\" % (atom, self._current_residue.atoms[-1]))\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Minimizing energy...\n", + "Potential energy after minimisation: -935455.5 kJ/mol\n", + "Running short NPT (500 steps)...\n" + ] + } + ], + "source": [ + "pdb = PDBFile('a2a/bilayer_a2a_prepped.pdb')\n", + "\n", + "forcefield = ForceField(\n", + " 'amber/protein.ff14SB.xml',\n", + " 'amber/lipid17_merged.xml',\n", + " 'amber/tip3p_standard.xml',\n", + ")\n", + "\n", + "system = forcefield.createSystem(\n", + " pdb.topology,\n", + " nonbondedMethod=PME,\n", + " nonbondedCutoff=1.0 * unit.nanometer,\n", + " constraints=HBonds,\n", + " rigidWater=True,\n", + ")\n", + "\n", + "# MonteCarloMembraneBarostat is required for lipid bilayers —\n", + "# it allows independent xy and z fluctuations.\n", + "# Surface tension of 0 bar·nm = tensionless ensemble.\n", + "system.addForce(MonteCarloMembraneBarostat(\n", + " 1.0 * unit.bar,\n", + " 0.0 * unit.bar * unit.nanometer,\n", + " 300 * unit.kelvin,\n", + " MonteCarloMembraneBarostat.XYIsotropic,\n", + " MonteCarloMembraneBarostat.ZFree,\n", + " 50,\n", + "))\n", + "\n", + "integrator = LangevinMiddleIntegrator(\n", + " 300 * unit.kelvin,\n", + " 1.0 / unit.picosecond,\n", + " 2.0 * unit.femtoseconds,\n", + ")\n", + "\n", + "simulation = Simulation(pdb.topology, system, integrator)\n", + "simulation.context.setPositions(pdb.positions)\n", + "simulation.context.setPeriodicBoxVectors(*pdb.topology.getPeriodicBoxVectors())\n", + "\n", + "# Energy minimisation — membrane systems often have clashes from packing\n", + "print(\"Minimizing energy...\")\n", + "simulation.minimizeEnergy(maxIterations=1000)\n", + "\n", + "# Check the energy is sensible after minimisation — NaN or very large\n", + "# values (> 1e7 kJ/mol) indicate something is wrong\n", + "state = simulation.context.getState(getEnergy=True)\n", + "e = state.getPotentialEnergy().value_in_unit(unit.kilojoules_per_mole)\n", + "print(f\"Potential energy after minimisation: {e:.1f} kJ/mol\")\n", + "if e > 1e7 or e != e: # NaN check: NaN != NaN is True\n", + " raise RuntimeError(f\"Energy looks wrong after minimisation: {e} kJ/mol\")\n", + "\n", + "# Short NPT run \n", + "print(\"Running short NPT (500 steps)...\")\n", + "simulation.step(500)\n", + "\n", + "# Save final state\n", + "state = simulation.context.getState(getPositions=True, enforcePeriodicBox=True)\n", + "positions = state.getPositions()\n", + "box_vectors = state.getPeriodicBoxVectors()\n", + "pdb.topology.setPeriodicBoxVectors(box_vectors)\n", + "\n", + "with open('a2a/complex_equ.pdb', 'w') as f:\n", + " PDBFile.writeFile(pdb.topology, positions, f)" + ] + }, + { + "cell_type": "markdown", + "id": "11ee11c3-992e-42e2-b93a-38e92b09ddf4", + "metadata": {}, + "source": [ + "## 4. Set up and run the RBFE campaign\n", + "\n", + "At this point the membrane-specific work is done: `complex_equ.pdb` is a fully built,\n", + "solvated, (not fully) equilibrated system with box vectors in its CRYST1 record (patched in\n", + "section 2a). From here a membrane RBFE campaign is planned, run, and analysed\n", + "like any other OpenFE RBFE campaign, the only difference being a single CLI flag (see below).\n", + "\n", + "
Note: Membrane support on the CLI requires openfe ≥ 1.11, which introduced --protein-membrane.\n", + "
\n", + "
Warning: The CLI reads box vectors from the PDB's CRYST1 record. This is exactly why we patched it in section 2a — without correct box vectors, planning will fail or silently use the wrong box.\n", + "
" + ] + }, + { + "cell_type": "markdown", + "id": "3aff8753-2ab2-4312-8e78-4079113899fb", + "metadata": {}, + "source": [ + "### Plan the network\n", + "\n", + "Use `--protein-membrane` in place of the usual `-p`/`--protein`:" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "id": "90e9cd2f-bdb9-416f-9b89-95e6fb0f2539", + "metadata": { + "scrolled": true + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "RBFE-NETWORK PLANNER\n", + "______________________\n", + "\n", + "Parsing in Files: \n", + "\tGot input: \n", + "\t\tSmall Molecules: SmallMoleculeComponent(name=4g) SmallMoleculeComponent(name=4h) SmallMoleculeComponent(name=4jS) SmallMoleculeComponent(name=4kU) SmallMoleculeComponent(name=4lD) SmallMoleculeComponent(name=4i) SmallMoleculeComponent(name=4a) SmallMoleculeComponent(name=4b D) SmallMoleculeComponent(name=4c) SmallMoleculeComponent(name=4d) SmallMoleculeComponent(name=4o) SmallMoleculeComponent(name=4f) SmallMoleculeComponent(name=4e D) SmallMoleculeComponent(name=4m D) SmallMoleculeComponent(name=4q) SmallMoleculeComponent(name=4n) SmallMoleculeComponent(name=4r U)\n", + "\t\tProteinMembraneComponent: ProteinMembraneComponent(name=)\n", + "\t\tCofactors: []\n", + "\t\tSolvent: SolventComponent(name=O, Na+, Cl-)\n", + "\n", + "Using Options:\n", + "\tMapper: \n", + "\tMapping Scorer: \n", + "\tNetwork Generation: \n", + "\tPartial Charge Generation: am1bcc\n", + "\n", + "\tn_protocol_repeats=1 (1 simulation repeat(s) per transformation)\n", + "\n", + "Planning RBFE-Campaign:\n", + "assigning ligand partial charges -- this may be slow\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Generating charges: 100%|██████████████████████| 17/17 [00:00<00:00, 243.65it/s]\n", + "Element change in mapping between atoms Ligand A: 6 (element 6) and Ligand B: 6 (element 7)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openfe/protocols/openmm_rfe/hybridtop_protocols.py:315: UserWarning: Element change in mapping between atoms Ligand A: 6 (element 6) and Ligand B: 6 (element 7)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + " warnings.warn(wmsg)\n", + "Element change in mapping between atoms Ligand A: 6 (element 6) and Ligand B: 6 (element 7)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "Element change in mapping between atoms Ligand A: 6 (element 6) and Ligand B: 6 (element 7)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "Element change in mapping between atoms Ligand A: 6 (element 6) and Ligand B: 6 (element 7)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "Element change in mapping between atoms Ligand A: 20 (element 6) and Ligand B: 20 (element 17)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openfe/protocols/openmm_rfe/hybridtop_protocols.py:315: UserWarning: Element change in mapping between atoms Ligand A: 20 (element 6) and Ligand B: 20 (element 17)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + " warnings.warn(wmsg)\n", + "Element change in mapping between atoms Ligand A: 20 (element 6) and Ligand B: 20 (element 17)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "Element change in mapping between atoms Ligand A: 6 (element 7) and Ligand B: 6 (element 6)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openfe/protocols/openmm_rfe/hybridtop_protocols.py:315: UserWarning: Element change in mapping between atoms Ligand A: 6 (element 7) and Ligand B: 6 (element 6)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + " warnings.warn(wmsg)\n", + "Element change in mapping between atoms Ligand A: 6 (element 7) and Ligand B: 6 (element 6)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "Element change in mapping between atoms Ligand A: 19 (element 6) and Ligand B: 20 (element 17)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openfe/protocols/openmm_rfe/hybridtop_protocols.py:315: UserWarning: Element change in mapping between atoms Ligand A: 19 (element 6) and Ligand B: 20 (element 17)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + " warnings.warn(wmsg)\n", + "Element change in mapping between atoms Ligand A: 20 (element 6) and Ligand B: 19 (element 17)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openfe/protocols/openmm_rfe/hybridtop_protocols.py:315: UserWarning: Element change in mapping between atoms Ligand A: 20 (element 6) and Ligand B: 19 (element 17)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + " warnings.warn(wmsg)\n", + "Element change in mapping between atoms Ligand A: 19 (element 6) and Ligand B: 20 (element 17)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "Element change in mapping between atoms Ligand A: 20 (element 6) and Ligand B: 19 (element 17)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "Element change in mapping between atoms Ligand A: 6 (element 6) and Ligand B: 6 (element 7)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "Element change in mapping between atoms Ligand A: 6 (element 6) and Ligand B: 6 (element 7)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\tDone\n", + "\n", + "Output:\n", + "\tSaving to: /Users/hannahbaumann/ExampleNotebooks/membranes/network_setup\n", + "\t\t- network_setup.json\n", + "\t\t- ligand_network.graphml\n", + "\t\t\t\t- rbfe_4b D_complex_4e D_complex.json\n", + "\t\t\t\t- rbfe_4h_complex_4lD_complex.json\n", + "\t\t\t\t- rbfe_4d_solvent_4f_solvent.json\n", + "\t\t\t\t- rbfe_4jS_solvent_4i_solvent.json\n", + "\t\t\t\t- rbfe_4d_complex_4f_complex.json\n", + "\t\t\t\t- rbfe_4g_solvent_4jS_solvent.json\n", + "\t\t\t\t- rbfe_4m D_complex_4q_complex.json\n", + "\t\t\t\t- rbfe_4a_solvent_4q_solvent.json\n", + "\t\t\t\t- rbfe_4g_complex_4n_complex.json\n", + "\t\t\t\t- rbfe_4m D_solvent_4q_solvent.json\n", + "\t\t\t\t- rbfe_4h_solvent_4lD_solvent.json\n", + "\t\t\t\t- rbfe_4a_complex_4q_complex.json\n", + "\t\t\t\t- rbfe_4b D_solvent_4e D_solvent.json\n", + "\t\t\t\t- rbfe_4g_complex_4h_complex.json\n", + "\t\t\t\t- rbfe_4m D_solvent_4n_solvent.json\n", + "\t\t\t\t- rbfe_4b D_solvent_4m D_solvent.json\n", + "\t\t\t\t- rbfe_4c_complex_4n_complex.json\n", + "\t\t\t\t- rbfe_4g_solvent_4n_solvent.json\n", + "\t\t\t\t- rbfe_4o_complex_4e D_complex.json\n", + "\t\t\t\t- rbfe_4g_complex_4kU_complex.json\n", + "\t\t\t\t- rbfe_4o_solvent_4e D_solvent.json\n", + "\t\t\t\t- rbfe_4b D_complex_4m D_complex.json\n", + "\t\t\t\t- rbfe_4g_complex_4jS_complex.json\n", + "\t\t\t\t- rbfe_4jS_complex_4i_complex.json\n", + "\t\t\t\t- rbfe_4g_solvent_4d_solvent.json\n", + "\t\t\t\t- rbfe_4g_solvent_4kU_solvent.json\n", + "\t\t\t\t- rbfe_4c_solvent_4n_solvent.json\n", + "\t\t\t\t- rbfe_4g_solvent_4h_solvent.json\n", + "\t\t\t\t- rbfe_4m D_complex_4n_complex.json\n", + "\t\t\t\t- rbfe_4kU_solvent_4r U_solvent.json\n", + "\t\t\t\t- rbfe_4kU_complex_4r U_complex.json\n", + "\t\t\t\t- rbfe_4g_complex_4d_complex.json\n", + "\tDuration: 0:02:17.621433\n", + "\n" + ] + } + ], + "source": [ + "%%bash\n", + "\n", + "openfe plan-rbfe-network -M a2a/ligands_am1bcc.sdf --protein-membrane a2a/complex_equ.pdb -o network_setup/ --n-protocol-repeats 1" + ] + }, + { + "cell_type": "markdown", + "id": "227ad9ef-7528-4e91-aa58-ac77a4c08f68", + "metadata": {}, + "source": [ + "This writes one transformation JSON per alchemical leg into\n", + "`network_setup/transformations/`. The planner automatically uses a\n", + "`MonteCarloMembraneBarostat` for the complex legs and a standard `MonteCarloBarostat`\n", + "for the solvent legs.\n", + "\n", + "Inspect the planned network before launching anything:\n", + "\n", + "```bash\n", + "openfe view-ligand-network network_setup/ligand_network.graphml\n", + "```" + ] + }, + { + "cell_type": "markdown", + "id": "5d2edaf4-2aed-436c-bc5b-fc5cebd5a8f8", + "metadata": {}, + "source": [ + "### Run and gather\n", + "\n", + "Running and analysis are membrane-agnostic and identical to the standard CLI tutorial.\n", + "Locally, one `quickrun` per transformation JSON:\n", + "\n", + "```bash\n", + "for file in network_setup/transformations/*.json; do\n", + " name=$(basename \"$file\" .json)\n", + " openfe quickrun \"$file\" -o \"results/$name.json\" -d \"results/$name\"\n", + "done\n", + "```\n", + "\n", + "then extract the results into a table:\n", + "\n", + "```bash\n", + "openfe gather results/ --report ddg -o ddg_results.tsv\n", + "```\n", + "\n", + "On an HPC system you'd submit one job per JSON instead of looping locally; see the\n", + "[CLI tutorial](https://docs.openfree.energy/en/latest/tutorials/rbfe_cli_tutorial.html)\n", + "for the job-array pattern.\n", + "\n", + "## 5. Going further: the Python API\n", + "\n", + "Everything downstream of the built system is the same whether the input came from\n", + "`packmol-memgen` or Maestro, so rather than duplicate it here, the full Python API route\n", + "is covered in the companion membrane tutorial:\n", + "\n", + "- loading the system as a `ProteinMembraneComponent` and validating it,\n", + "- building the `LigandNetwork` and `AlchemicalNetwork` with `_adaptive_settings`\n", + "\n", + "See [RBFE Calculations of a Protein-Membrane System](https://docs.openfree.energy/en/latest/tutorials/rbfe_membrane_protein.html)." + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.13" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +}