EXPDTA ROKKY_TS4-scwrl MODEL 1 REMARK 44 REMARK 44 model 1 is called ROKKY_TS4-scwrl ATOM 1 N MET A 1 4.472 -4.507 8.508 1.00 0.00 ATOM 2 CA MET A 1 4.472 -4.507 9.958 1.00 0.00 ATOM 3 CB MET A 1 3.755 -5.748 10.494 1.00 0.00 ATOM 4 CG MET A 1 2.267 -5.785 10.189 1.00 0.00 ATOM 5 SD MET A 1 1.367 -4.417 10.944 1.00 0.00 ATOM 6 CE MET A 1 1.483 -4.852 12.678 1.00 0.00 ATOM 7 O MET A 1 6.088 -4.507 11.731 1.00 0.00 ATOM 8 C MET A 1 5.885 -4.507 10.517 1.00 0.00 ATOM 9 N ASP A 2 6.891 -4.507 9.647 1.00 0.00 ATOM 10 CA ASP A 2 8.260 -4.468 10.121 1.00 0.00 ATOM 11 CB ASP A 2 9.212 -5.017 9.056 1.00 0.00 ATOM 12 CG ASP A 2 9.112 -6.522 8.906 1.00 0.00 ATOM 13 OD1 ASP A 2 8.504 -7.168 9.786 1.00 0.00 ATOM 14 OD2 ASP A 2 9.641 -7.056 7.909 1.00 0.00 ATOM 15 O ASP A 2 8.009 -2.082 10.135 1.00 0.00 ATOM 16 C ASP A 2 8.699 -3.050 10.451 1.00 0.00 ATOM 17 N ALA A 3 9.854 -2.898 11.092 1.00 0.00 ATOM 18 CA ALA A 3 10.317 -1.571 11.447 1.00 0.00 ATOM 19 CB ALA A 3 11.747 -1.629 11.963 1.00 0.00 ATOM 20 O ALA A 3 9.951 0.546 10.378 1.00 0.00 ATOM 21 C ALA A 3 10.288 -0.631 10.253 1.00 0.00 ATOM 22 N LYS A 4 10.641 -1.128 9.071 1.00 0.00 ATOM 23 CA LYS A 4 10.640 -0.277 7.897 1.00 0.00 ATOM 24 CB LYS A 4 11.083 -1.066 6.663 1.00 0.00 ATOM 25 CG LYS A 4 12.554 -1.450 6.667 1.00 0.00 ATOM 26 CD LYS A 4 12.924 -2.231 5.417 1.00 0.00 ATOM 27 CE LYS A 4 14.389 -2.636 5.432 1.00 0.00 ATOM 28 NZ LYS A 4 14.757 -3.433 4.230 1.00 0.00 ATOM 29 O LYS A 4 9.099 1.479 7.351 1.00 0.00 ATOM 30 C LYS A 4 9.257 0.289 7.616 1.00 0.00 ATOM 31 N PHE A 5 8.228 -0.552 7.669 1.00 0.00 ATOM 32 CA PHE A 5 6.885 -0.070 7.412 1.00 0.00 ATOM 33 CB PHE A 5 5.906 -1.241 7.306 1.00 0.00 ATOM 34 CG PHE A 5 6.121 -2.102 6.094 1.00 0.00 ATOM 35 CD1 PHE A 5 6.864 -1.640 5.021 1.00 0.00 ATOM 36 CD2 PHE A 5 5.580 -3.374 6.026 1.00 0.00 ATOM 37 CE1 PHE A 5 7.061 -2.432 3.906 1.00 0.00 ATOM 38 CE2 PHE A 5 5.777 -4.166 4.910 1.00 0.00 ATOM 39 CZ PHE A 5 6.514 -3.700 3.854 1.00 0.00 ATOM 40 O PHE A 5 5.724 1.845 8.272 1.00 0.00 ATOM 41 C PHE A 5 6.396 0.846 8.523 1.00 0.00 ATOM 42 N LEU A 6 6.723 0.525 9.771 1.00 0.00 ATOM 43 CA LEU A 6 6.290 1.364 10.872 1.00 0.00 ATOM 44 CB LEU A 6 6.794 0.803 12.203 1.00 0.00 ATOM 45 CG LEU A 6 6.159 -0.508 12.670 1.00 0.00 ATOM 46 CD1 LEU A 6 6.873 -1.043 13.902 1.00 0.00 ATOM 47 CD2 LEU A 6 4.694 -0.301 13.022 1.00 0.00 ATOM 48 O LEU A 6 6.099 3.753 10.973 1.00 0.00 ATOM 49 C LEU A 6 6.817 2.783 10.735 1.00 0.00 ATOM 50 N GLU A 7 8.080 2.935 10.348 1.00 0.00 ATOM 51 CA GLU A 7 8.629 4.265 10.170 1.00 0.00 ATOM 52 CB GLU A 7 9.838 4.472 11.085 1.00 0.00 ATOM 53 CG GLU A 7 9.513 4.406 12.568 1.00 0.00 ATOM 54 CD GLU A 7 10.734 4.615 13.442 1.00 0.00 ATOM 55 OE1 GLU A 7 11.832 4.830 12.887 1.00 0.00 ATOM 56 OE2 GLU A 7 10.592 4.565 14.682 1.00 0.00 ATOM 57 O GLU A 7 9.416 5.614 8.349 1.00 0.00 ATOM 58 C GLU A 7 9.083 4.495 8.737 1.00 0.00 ATOM 59 N ILE A 8 9.104 3.444 7.923 1.00 0.00 ATOM 60 CA ILE A 8 9.606 3.585 6.570 1.00 0.00 ATOM 61 CB ILE A 8 11.118 3.303 6.497 1.00 0.00 ATOM 62 CG1 ILE A 8 11.887 4.282 7.385 1.00 0.00 ATOM 63 CG2 ILE A 8 11.619 3.452 5.068 1.00 0.00 ATOM 64 CD1 ILE A 8 13.364 3.975 7.497 1.00 0.00 ATOM 65 O ILE A 8 8.712 1.452 5.933 1.00 0.00 ATOM 66 C ILE A 8 8.919 2.622 5.616 1.00 0.00 ATOM 67 N LEU A 9 8.552 3.093 4.427 1.00 0.00 ATOM 68 CA LEU A 9 7.922 2.213 3.462 1.00 0.00 ATOM 69 CB LEU A 9 6.476 2.644 3.207 1.00 0.00 ATOM 70 CG LEU A 9 5.701 1.834 2.167 1.00 0.00 ATOM 71 CD1 LEU A 9 5.525 0.395 2.627 1.00 0.00 ATOM 72 CD2 LEU A 9 4.321 2.432 1.940 1.00 0.00 ATOM 73 O LEU A 9 8.825 3.276 1.510 1.00 0.00 ATOM 74 C LEU A 9 8.655 2.228 2.130 1.00 0.00 ATOM 75 N VAL A 10 9.103 1.066 1.663 1.00 0.00 ATOM 76 CA VAL A 10 9.729 1.002 0.357 1.00 0.00 ATOM 77 CB VAL A 10 11.054 0.219 0.404 1.00 0.00 ATOM 78 CG1 VAL A 10 11.666 0.123 -0.985 1.00 0.00 ATOM 79 CG2 VAL A 10 12.050 0.911 1.322 1.00 0.00 ATOM 80 O VAL A 10 8.299 -0.766 -0.409 1.00 0.00 ATOM 81 C VAL A 10 8.832 0.314 -0.660 1.00 0.00 ATOM 82 N CYS A 11 8.647 0.923 -1.827 1.00 0.00 ATOM 83 CA CYS A 11 7.893 0.266 -2.877 1.00 0.00 ATOM 84 CB CYS A 11 7.398 1.289 -3.901 1.00 0.00 ATOM 85 SG CYS A 11 6.167 2.450 -3.263 1.00 0.00 ATOM 86 O CYS A 11 9.825 -0.455 -4.104 1.00 0.00 ATOM 87 C CYS A 11 8.738 -0.760 -3.614 1.00 0.00 ATOM 88 N PRO A 12 8.259 -1.997 -3.709 1.00 0.00 ATOM 89 CA PRO A 12 9.068 -3.045 -4.301 1.00 0.00 ATOM 90 CB PRO A 12 8.354 -4.337 -3.897 1.00 0.00 ATOM 91 CG PRO A 12 6.938 -3.925 -3.670 1.00 0.00 ATOM 92 CD PRO A 12 6.994 -2.536 -3.099 1.00 0.00 ATOM 93 O PRO A 12 10.067 -3.409 -6.451 1.00 0.00 ATOM 94 C PRO A 12 9.143 -2.907 -5.812 1.00 0.00 ATOM 95 N LEU A 13 8.173 -2.225 -6.416 1.00 0.00 ATOM 96 CA LEU A 13 8.218 -2.016 -7.850 1.00 0.00 ATOM 97 CB LEU A 13 6.883 -1.464 -8.353 1.00 0.00 ATOM 98 CG LEU A 13 5.691 -2.423 -8.303 1.00 0.00 ATOM 99 CD1 LEU A 13 4.402 -1.697 -8.659 1.00 0.00 ATOM 100 CD2 LEU A 13 5.880 -3.567 -9.286 1.00 0.00 ATOM 101 O LEU A 13 10.017 -1.220 -9.223 1.00 0.00 ATOM 102 C LEU A 13 9.306 -1.028 -8.238 1.00 0.00 ATOM 103 N CYS A 14 9.458 0.049 -7.473 1.00 0.00 ATOM 104 CA CYS A 14 10.391 1.089 -7.862 1.00 0.00 ATOM 105 CB CYS A 14 9.643 2.378 -8.208 1.00 0.00 ATOM 106 SG CYS A 14 8.836 3.174 -6.799 1.00 0.00 ATOM 107 O CYS A 14 12.220 2.288 -6.875 1.00 0.00 ATOM 108 C CYS A 14 11.373 1.405 -6.746 1.00 0.00 ATOM 109 N LYS A 15 11.281 0.693 -5.626 1.00 0.00 ATOM 110 CA LYS A 15 12.162 0.978 -4.511 1.00 0.00 ATOM 111 CB LYS A 15 13.615 0.679 -4.886 1.00 0.00 ATOM 112 CG LYS A 15 13.884 -0.782 -5.210 1.00 0.00 ATOM 113 CD LYS A 15 15.361 -1.027 -5.470 1.00 0.00 ATOM 114 CE LYS A 15 15.612 -2.453 -5.931 1.00 0.00 ATOM 115 NZ LYS A 15 17.054 -2.702 -6.209 1.00 0.00 ATOM 116 O LYS A 15 13.008 2.978 -3.491 1.00 0.00 ATOM 117 C LYS A 15 12.081 2.436 -4.091 1.00 0.00 ATOM 118 N GLY A 16 10.971 3.102 -4.397 1.00 0.00 ATOM 119 CA GLY A 16 10.787 4.460 -3.924 1.00 0.00 ATOM 120 O GLY A 16 9.865 3.675 -1.853 1.00 0.00 ATOM 121 C GLY A 16 10.574 4.505 -2.420 1.00 0.00 ATOM 122 N PRO A 17 11.182 5.475 -1.742 1.00 0.00 ATOM 123 CA PRO A 17 11.010 5.573 -0.306 1.00 0.00 ATOM 124 CB PRO A 17 12.169 6.464 0.146 1.00 0.00 ATOM 125 CG PRO A 17 12.433 7.354 -1.022 1.00 0.00 ATOM 126 CD PRO A 17 12.193 6.516 -2.247 1.00 0.00 ATOM 127 O PRO A 17 9.164 7.068 -0.640 1.00 0.00 ATOM 128 C PRO A 17 9.669 6.189 0.057 1.00 0.00 ATOM 129 N LEU A 18 9.065 5.742 1.154 1.00 0.00 ATOM 130 CA LEU A 18 7.788 6.299 1.556 1.00 0.00 ATOM 131 CB LEU A 18 6.657 5.310 1.268 1.00 0.00 ATOM 132 CG LEU A 18 6.305 5.094 -0.205 1.00 0.00 ATOM 133 CD1 LEU A 18 7.294 4.142 -0.861 1.00 0.00 ATOM 134 CD2 LEU A 18 4.911 4.500 -0.343 1.00 0.00 ATOM 135 O LEU A 18 8.599 6.150 3.809 1.00 0.00 ATOM 136 C LEU A 18 7.759 6.619 3.042 1.00 0.00 ATOM 137 N VAL A 19 6.794 7.422 3.479 1.00 0.00 ATOM 138 CA VAL A 19 6.701 7.742 4.890 1.00 0.00 ATOM 139 CB VAL A 19 6.589 9.261 5.118 1.00 0.00 ATOM 140 CG1 VAL A 19 6.456 9.568 6.602 1.00 0.00 ATOM 141 CG2 VAL A 19 7.826 9.971 4.589 1.00 0.00 ATOM 142 O VAL A 19 4.350 7.311 5.101 1.00 0.00 ATOM 143 C VAL A 19 5.482 7.097 5.531 1.00 0.00 ATOM 144 N PHE A 20 5.688 6.294 6.571 1.00 0.00 ATOM 145 CA PHE A 20 4.564 5.652 7.225 1.00 0.00 ATOM 146 CB PHE A 20 4.865 4.173 7.478 1.00 0.00 ATOM 147 CG PHE A 20 3.778 3.453 8.225 1.00 0.00 ATOM 148 CD1 PHE A 20 2.643 3.011 7.568 1.00 0.00 ATOM 149 CD2 PHE A 20 3.891 3.218 9.584 1.00 0.00 ATOM 150 CE1 PHE A 20 1.644 2.348 8.255 1.00 0.00 ATOM 151 CE2 PHE A 20 2.892 2.556 10.271 1.00 0.00 ATOM 152 CZ PHE A 20 1.772 2.121 9.612 1.00 0.00 ATOM 153 O PHE A 20 5.151 6.637 9.332 1.00 0.00 ATOM 154 C PHE A 20 4.251 6.300 8.564 1.00 0.00 ATOM 155 N ASP A 21 2.971 6.486 8.872 1.00 0.00 ATOM 156 CA ASP A 21 2.611 7.086 10.142 1.00 0.00 ATOM 157 CB ASP A 21 1.588 8.205 9.935 1.00 0.00 ATOM 158 CG ASP A 21 1.205 8.891 11.232 1.00 0.00 ATOM 159 OD1 ASP A 21 1.688 8.457 12.299 1.00 0.00 ATOM 160 OD2 ASP A 21 0.421 9.862 11.181 1.00 0.00 ATOM 161 O ASP A 21 0.892 5.579 10.871 1.00 0.00 ATOM 162 C ASP A 21 2.001 6.065 11.089 1.00 0.00 ATOM 163 N LYS A 22 2.710 5.720 12.159 1.00 0.00 ATOM 164 CA LYS A 22 2.197 4.722 13.078 1.00 0.00 ATOM 165 CB LYS A 22 3.222 4.426 14.175 1.00 0.00 ATOM 166 CG LYS A 22 2.785 3.354 15.160 1.00 0.00 ATOM 167 CD LYS A 22 3.882 3.051 16.168 1.00 0.00 ATOM 168 CE LYS A 22 3.452 1.965 17.141 1.00 0.00 ATOM 169 NZ LYS A 22 4.518 1.655 18.133 1.00 0.00 ATOM 170 O LYS A 22 0.022 4.392 14.034 1.00 0.00 ATOM 171 C LYS A 22 0.916 5.187 13.751 1.00 0.00 ATOM 172 N SER A 23 0.800 6.485 14.021 1.00 0.00 ATOM 173 CA SER A 23 -0.396 6.986 14.668 1.00 0.00 ATOM 174 CB SER A 23 -0.305 8.501 14.864 1.00 0.00 ATOM 175 OG SER A 23 0.717 8.835 15.787 1.00 0.00 ATOM 176 O SER A 23 -2.620 6.147 14.346 1.00 0.00 ATOM 177 C SER A 23 -1.641 6.697 13.845 1.00 0.00 ATOM 178 N LYS A 24 -1.629 7.061 12.566 1.00 0.00 ATOM 179 CA LYS A 24 -2.792 6.821 11.733 1.00 0.00 ATOM 180 CB LYS A 24 -2.957 7.944 10.707 1.00 0.00 ATOM 181 CG LYS A 24 -3.272 9.300 11.316 1.00 0.00 ATOM 182 CD LYS A 24 -3.381 10.374 10.246 1.00 0.00 ATOM 183 CE LYS A 24 -3.706 11.729 10.854 1.00 0.00 ATOM 184 NZ LYS A 24 -3.845 12.786 9.815 1.00 0.00 ATOM 185 O LYS A 24 -3.637 5.039 10.368 1.00 0.00 ATOM 186 C LYS A 24 -2.675 5.509 10.974 1.00 0.00 ATOM 187 N ASP A 25 -1.497 4.893 10.990 1.00 0.00 ATOM 188 CA ASP A 25 -1.317 3.654 10.259 1.00 0.00 ATOM 189 CB ASP A 25 -2.388 2.636 10.658 1.00 0.00 ATOM 190 CG ASP A 25 -2.315 2.258 12.124 1.00 0.00 ATOM 191 OD1 ASP A 25 -1.202 1.960 12.606 1.00 0.00 ATOM 192 OD2 ASP A 25 -3.371 2.261 12.791 1.00 0.00 ATOM 193 O ASP A 25 -1.632 2.932 7.993 1.00 0.00 ATOM 194 C ASP A 25 -1.416 3.870 8.758 1.00 0.00 ATOM 195 N GLU A 26 -1.260 5.111 8.305 1.00 0.00 ATOM 196 CA GLU A 26 -1.369 5.384 6.885 1.00 0.00 ATOM 197 CB GLU A 26 -1.985 6.765 6.651 1.00 0.00 ATOM 198 CG GLU A 26 -2.159 7.126 5.184 1.00 0.00 ATOM 199 CD GLU A 26 -2.742 8.512 4.991 1.00 0.00 ATOM 200 OE1 GLU A 26 -3.004 9.193 6.005 1.00 0.00 ATOM 201 OE2 GLU A 26 -2.936 8.918 3.826 1.00 0.00 ATOM 202 O GLU A 26 0.923 6.041 6.622 1.00 0.00 ATOM 203 C GLU A 26 -0.011 5.358 6.204 1.00 0.00 ATOM 204 N LEU A 27 0.128 4.571 5.140 1.00 0.00 ATOM 205 CA LEU A 27 1.401 4.504 4.450 1.00 0.00 ATOM 206 CB LEU A 27 1.795 3.048 4.193 1.00 0.00 ATOM 207 CG LEU A 27 1.957 2.161 5.429 1.00 0.00 ATOM 208 CD1 LEU A 27 2.278 0.730 5.025 1.00 0.00 ATOM 209 CD2 LEU A 27 3.086 2.671 6.312 1.00 0.00 ATOM 210 O LEU A 27 0.561 4.865 2.232 1.00 0.00 ATOM 211 C LEU A 27 1.349 5.216 3.109 1.00 0.00 ATOM 212 N ILE A 28 2.187 6.233 2.920 1.00 0.00 ATOM 213 CA ILE A 28 2.175 6.958 1.665 1.00 0.00 ATOM 214 CB ILE A 28 1.992 8.471 1.889 1.00 0.00 ATOM 215 CG1 ILE A 28 0.655 8.750 2.579 1.00 0.00 ATOM 216 CG2 ILE A 28 2.012 9.212 0.561 1.00 0.00 ATOM 217 CD1 ILE A 28 0.495 10.181 3.043 1.00 0.00 ATOM 218 O ILE A 28 4.564 6.943 1.439 1.00 0.00 ATOM 219 C ILE A 28 3.473 6.768 0.897 1.00 0.00 ATOM 220 N CYS A 29 3.384 6.406 -0.380 1.00 0.00 ATOM 221 CA CYS A 29 4.586 6.257 -1.177 1.00 0.00 ATOM 222 CB CYS A 29 4.575 4.919 -1.919 1.00 0.00 ATOM 223 SG CYS A 29 6.039 4.616 -2.935 1.00 0.00 ATOM 224 O CYS A 29 3.828 7.555 -3.046 1.00 0.00 ATOM 225 C CYS A 29 4.711 7.362 -2.212 1.00 0.00 ATOM 226 N LYS A 30 5.811 8.110 -2.182 1.00 0.00 ATOM 227 CA LYS A 30 5.940 9.245 -3.075 1.00 0.00 ATOM 228 CB LYS A 30 7.058 10.175 -2.601 1.00 0.00 ATOM 229 CG LYS A 30 6.778 10.856 -1.271 1.00 0.00 ATOM 230 CD LYS A 30 7.930 11.757 -0.858 1.00 0.00 ATOM 231 CE LYS A 30 7.646 12.443 0.468 1.00 0.00 ATOM 232 NZ LYS A 30 8.783 13.300 0.904 1.00 0.00 ATOM 233 O LYS A 30 6.182 9.593 -5.436 1.00 0.00 ATOM 234 C LYS A 30 6.268 8.808 -4.493 1.00 0.00 ATOM 235 N GLY A 31 6.652 7.547 -4.673 1.00 0.00 ATOM 236 CA GLY A 31 6.918 7.055 -6.011 1.00 0.00 ATOM 237 O GLY A 31 5.372 6.786 -7.825 1.00 0.00 ATOM 238 C GLY A 31 5.662 6.502 -6.664 1.00 0.00 ATOM 239 N ASP A 32 4.891 5.701 -5.933 1.00 0.00 ATOM 240 CA ASP A 32 3.752 5.040 -6.539 1.00 0.00 ATOM 241 CB ASP A 32 3.693 3.573 -6.109 1.00 0.00 ATOM 242 CG ASP A 32 4.807 2.743 -6.714 1.00 0.00 ATOM 243 OD1 ASP A 32 5.436 3.211 -7.686 1.00 0.00 ATOM 244 OD2 ASP A 32 5.052 1.624 -6.216 1.00 0.00 ATOM 245 O ASP A 32 1.385 5.401 -6.687 1.00 0.00 ATOM 246 C ASP A 32 2.443 5.698 -6.134 1.00 0.00 ATOM 247 N ARG A 33 2.486 6.603 -5.161 1.00 0.00 ATOM 248 CA ARG A 33 1.255 7.104 -4.582 1.00 0.00 ATOM 249 CB ARG A 33 0.375 7.739 -5.661 1.00 0.00 ATOM 250 CG ARG A 33 0.971 8.986 -6.293 1.00 0.00 ATOM 251 CD ARG A 33 0.033 9.582 -7.330 1.00 0.00 ATOM 252 NE ARG A 33 0.604 10.766 -7.968 1.00 0.00 ATOM 253 CZ ARG A 33 0.471 12.003 -7.501 1.00 0.00 ATOM 254 NH1 ARG A 33 1.025 13.019 -8.148 1.00 0.00 ATOM 255 NH2 ARG A 33 -0.215 12.221 -6.387 1.00 0.00 ATOM 256 O ARG A 33 -0.715 6.168 -3.582 1.00 0.00 ATOM 257 C ARG A 33 0.454 5.993 -3.922 1.00 0.00 ATOM 258 N LEU A 34 1.065 4.828 -3.728 1.00 0.00 ATOM 259 CA LEU A 34 0.344 3.722 -3.129 1.00 0.00 ATOM 260 CB LEU A 34 1.151 2.428 -3.251 1.00 0.00 ATOM 261 CG LEU A 34 1.381 1.904 -4.670 1.00 0.00 ATOM 262 CD1 LEU A 34 2.289 0.684 -4.652 1.00 0.00 ATOM 263 CD2 LEU A 34 0.064 1.507 -5.317 1.00 0.00 ATOM 264 O LEU A 34 0.911 4.508 -0.934 1.00 0.00 ATOM 265 C LEU A 34 0.073 3.965 -1.653 1.00 0.00 ATOM 266 N ALA A 35 -1.101 3.568 -1.171 1.00 0.00 ATOM 267 CA ALA A 35 -1.437 3.819 0.217 1.00 0.00 ATOM 268 CB ALA A 35 -2.724 4.624 0.314 1.00 0.00 ATOM 269 O ALA A 35 -2.289 1.596 0.512 1.00 0.00 ATOM 270 C ALA A 35 -1.637 2.525 0.988 1.00 0.00 ATOM 271 N PHE A 36 -1.083 2.435 2.193 1.00 0.00 ATOM 272 CA PHE A 36 -1.285 1.246 2.998 1.00 0.00 ATOM 273 CB PHE A 36 0.059 0.647 3.416 1.00 0.00 ATOM 274 CG PHE A 36 0.858 0.091 2.272 1.00 0.00 ATOM 275 CD1 PHE A 36 1.751 0.890 1.579 1.00 0.00 ATOM 276 CD2 PHE A 36 0.715 -1.231 1.887 1.00 0.00 ATOM 277 CE1 PHE A 36 2.485 0.379 0.526 1.00 0.00 ATOM 278 CE2 PHE A 36 1.450 -1.742 0.834 1.00 0.00 ATOM 279 CZ PHE A 36 2.332 -0.944 0.155 1.00 0.00 ATOM 280 O PHE A 36 -1.687 2.409 5.058 1.00 0.00 ATOM 281 C PHE A 36 -2.072 1.554 4.262 1.00 0.00 ATOM 282 N PRO A 37 -3.190 0.864 4.472 1.00 0.00 ATOM 283 CA PRO A 37 -3.989 1.122 5.655 1.00 0.00 ATOM 284 CB PRO A 37 -5.419 1.222 5.121 1.00 0.00 ATOM 285 CG PRO A 37 -5.441 0.314 3.938 1.00 0.00 ATOM 286 CD PRO A 37 -4.054 0.349 3.360 1.00 0.00 ATOM 287 O PRO A 37 -4.069 -1.170 6.359 1.00 0.00 ATOM 288 C PRO A 37 -3.859 0.001 6.673 1.00 0.00 ATOM 289 N ILE A 38 -3.511 0.334 7.912 1.00 0.00 ATOM 290 CA ILE A 38 -3.398 -0.688 8.934 1.00 0.00 ATOM 291 CB ILE A 38 -1.979 -0.734 9.532 1.00 0.00 ATOM 292 CG1 ILE A 38 -0.954 -1.064 8.445 1.00 0.00 ATOM 293 CG2 ILE A 38 -1.892 -1.798 10.616 1.00 0.00 ATOM 294 CD1 ILE A 38 0.483 -0.907 8.894 1.00 0.00 ATOM 295 O ILE A 38 -4.436 0.658 10.626 1.00 0.00 ATOM 296 C ILE A 38 -4.364 -0.442 10.081 1.00 0.00 ATOM 297 N LYS A 39 -5.126 -1.460 10.472 1.00 0.00 ATOM 298 CA LYS A 39 -6.051 -1.292 11.575 1.00 0.00 ATOM 299 CB LYS A 39 -7.496 -1.417 11.087 1.00 0.00 ATOM 300 CG LYS A 39 -8.538 -1.195 12.170 1.00 0.00 ATOM 301 CD LYS A 39 -9.941 -1.154 11.586 1.00 0.00 ATOM 302 CE LYS A 39 -10.977 -0.858 12.658 1.00 0.00 ATOM 303 NZ LYS A 39 -12.352 -0.772 12.093 1.00 0.00 ATOM 304 O LYS A 39 -6.280 -3.478 12.536 1.00 0.00 ATOM 305 C LYS A 39 -5.832 -2.339 12.654 1.00 0.00 ATOM 306 N ASP A 40 -5.138 -1.976 13.730 1.00 0.00 ATOM 307 CA ASP A 40 -4.848 -2.947 14.767 1.00 0.00 ATOM 308 CB ASP A 40 -6.142 -3.566 15.299 1.00 0.00 ATOM 309 CG ASP A 40 -7.047 -2.545 15.960 1.00 0.00 ATOM 310 OD1 ASP A 40 -6.545 -1.753 16.785 1.00 0.00 ATOM 311 OD2 ASP A 40 -8.258 -2.538 15.654 1.00 0.00 ATOM 312 O ASP A 40 -2.800 -3.873 13.928 1.00 0.00 ATOM 313 C ASP A 40 -3.971 -4.075 14.248 1.00 0.00 ATOM 314 N GLY A 41 -4.517 -5.284 14.154 1.00 0.00 ATOM 315 CA GLY A 41 -3.734 -6.395 13.649 1.00 0.00 ATOM 316 O GLY A 41 -3.655 -7.746 11.668 1.00 0.00 ATOM 317 C GLY A 41 -4.127 -6.756 12.226 1.00 0.00 ATOM 318 N ILE A 42 -4.998 -5.963 11.610 1.00 0.00 ATOM 319 CA ILE A 42 -5.413 -6.258 10.252 1.00 0.00 ATOM 320 CB ILE A 42 -6.848 -5.769 9.982 1.00 0.00 ATOM 321 CG1 ILE A 42 -7.841 -6.503 10.885 1.00 0.00 ATOM 322 CG2 ILE A 42 -7.234 -6.025 8.533 1.00 0.00 ATOM 323 CD1 ILE A 42 -9.230 -5.903 10.880 1.00 0.00 ATOM 324 O ILE A 42 -4.161 -4.415 9.362 1.00 0.00 ATOM 325 C ILE A 42 -4.507 -5.588 9.232 1.00 0.00 ATOM 326 N PRO A 43 -4.103 -6.318 8.196 1.00 0.00 ATOM 327 CA PRO A 43 -3.315 -5.708 7.142 1.00 0.00 ATOM 328 CB PRO A 43 -2.358 -6.819 6.705 1.00 0.00 ATOM 329 CG PRO A 43 -3.132 -8.079 6.903 1.00 0.00 ATOM 330 CD PRO A 43 -3.983 -7.857 8.122 1.00 0.00 ATOM 331 O PRO A 43 -5.087 -5.963 5.545 1.00 0.00 ATOM 332 C PRO A 43 -4.188 -5.248 5.986 1.00 0.00 ATOM 333 N MET A 44 -3.943 -4.046 5.472 1.00 0.00 ATOM 334 CA MET A 44 -4.811 -3.508 4.443 1.00 0.00 ATOM 335 CB MET A 44 -5.622 -2.330 4.988 1.00 0.00 ATOM 336 CG MET A 44 -6.570 -2.699 6.117 1.00 0.00 ATOM 337 SD MET A 44 -7.526 -1.290 6.710 1.00 0.00 ATOM 338 CE MET A 44 -8.392 -2.027 8.094 1.00 0.00 ATOM 339 O MET A 44 -2.946 -2.426 3.389 1.00 0.00 ATOM 340 C MET A 44 -4.017 -3.013 3.244 1.00 0.00 ATOM 341 N MET A 45 -4.525 -3.240 2.036 1.00 0.00 ATOM 342 CA MET A 45 -3.861 -2.711 0.860 1.00 0.00 ATOM 343 CB MET A 45 -3.420 -3.848 -0.064 1.00 0.00 ATOM 344 CG MET A 45 -2.764 -3.382 -1.353 1.00 0.00 ATOM 345 SD MET A 45 -1.183 -2.562 -1.072 1.00 0.00 ATOM 346 CE MET A 45 -0.149 -3.959 -0.640 1.00 0.00 ATOM 347 O MET A 45 -5.924 -2.133 -0.220 1.00 0.00 ATOM 348 C MET A 45 -4.777 -1.794 0.066 1.00 0.00 ATOM 349 N LEU A 46 -4.290 -0.613 -0.307 1.00 0.00 ATOM 350 CA LEU A 46 -5.129 0.320 -1.033 1.00 0.00 ATOM 351 CB LEU A 46 -5.051 1.712 -0.404 1.00 0.00 ATOM 352 CG LEU A 46 -5.497 1.823 1.055 1.00 0.00 ATOM 353 CD1 LEU A 46 -5.287 3.237 1.576 1.00 0.00 ATOM 354 CD2 LEU A 46 -6.973 1.480 1.194 1.00 0.00 ATOM 355 O LEU A 46 -3.525 0.624 -2.791 1.00 0.00 ATOM 356 C LEU A 46 -4.703 0.441 -2.487 1.00 0.00 ATOM 357 N GLU A 47 -5.650 0.341 -3.415 1.00 0.00 ATOM 358 CA GLU A 47 -5.308 0.473 -4.818 1.00 0.00 ATOM 359 CB GLU A 47 -5.944 -0.655 -5.633 1.00 0.00 ATOM 360 CG GLU A 47 -5.372 -2.032 -5.338 1.00 0.00 ATOM 361 CD GLU A 47 -3.951 -2.192 -5.840 1.00 0.00 ATOM 362 OE1 GLU A 47 -3.489 -1.321 -6.606 1.00 0.00 ATOM 363 OE2 GLU A 47 -3.298 -3.190 -5.467 1.00 0.00 ATOM 364 O GLU A 47 -6.989 1.984 -5.622 1.00 0.00 ATOM 365 C GLU A 47 -5.796 1.794 -5.390 1.00 0.00 ATOM 366 N SER A 48 -4.886 2.733 -5.631 1.00 0.00 ATOM 367 CA SER A 48 -5.293 4.017 -6.169 1.00 0.00 ATOM 368 CB SER A 48 -4.254 5.090 -5.838 1.00 0.00 ATOM 369 OG SER A 48 -3.034 4.846 -6.516 1.00 0.00 ATOM 370 O SER A 48 -4.942 3.059 -8.340 1.00 0.00 ATOM 371 C SER A 48 -5.446 3.966 -7.681 1.00 0.00 ATOM 372 N GLU A 49 -6.146 4.938 -8.260 1.00 0.00 ATOM 373 CA GLU A 49 -6.374 4.913 -9.691 1.00 0.00 ATOM 374 CB GLU A 49 -5.088 5.258 -10.445 1.00 0.00 ATOM 375 CG GLU A 49 -4.550 6.649 -10.151 1.00 0.00 ATOM 376 CD GLU A 49 -3.269 6.949 -10.903 1.00 0.00 ATOM 377 OE1 GLU A 49 -2.844 6.100 -11.715 1.00 0.00 ATOM 378 OE2 GLU A 49 -2.689 8.033 -10.681 1.00 0.00 ATOM 379 O GLU A 49 -6.277 2.968 -11.093 1.00 0.00 ATOM 380 C GLU A 49 -6.836 3.543 -10.160 1.00 0.00 ATOM 381 N ALA A 50 -7.867 2.993 -9.526 1.00 0.00 ATOM 382 CA ALA A 50 -8.354 1.687 -9.928 1.00 0.00 ATOM 383 CB ALA A 50 -9.596 1.317 -9.133 1.00 0.00 ATOM 384 O ALA A 50 -8.479 0.668 -12.096 1.00 0.00 ATOM 385 C ALA A 50 -8.717 1.656 -11.404 1.00 0.00 ATOM 386 N ARG A 51 -9.301 2.736 -11.915 1.00 0.00 ATOM 387 CA ARG A 51 -9.696 2.755 -13.310 1.00 0.00 ATOM 388 CB ARG A 51 -10.502 4.018 -13.622 1.00 0.00 ATOM 389 CG ARG A 51 -11.880 4.048 -12.981 1.00 0.00 ATOM 390 CD ARG A 51 -12.591 5.362 -13.263 1.00 0.00 ATOM 391 NE ARG A 51 -11.942 6.489 -12.597 1.00 0.00 ATOM 392 CZ ARG A 51 -12.384 7.741 -12.646 1.00 0.00 ATOM 393 NH1 ARG A 51 -11.728 8.701 -12.009 1.00 0.00 ATOM 394 NH2 ARG A 51 -13.482 8.030 -13.331 1.00 0.00 ATOM 395 O ARG A 51 -8.619 2.571 -15.446 1.00 0.00 ATOM 396 C ARG A 51 -8.489 2.733 -14.234 1.00 0.00 ATOM 397 N GLU A 52 -7.290 2.897 -13.681 1.00 0.00 ATOM 398 CA GLU A 52 -6.101 2.870 -14.510 1.00 0.00 ATOM 399 CB GLU A 52 -5.113 3.950 -14.065 1.00 0.00 ATOM 400 CG GLU A 52 -5.628 5.370 -14.231 1.00 0.00 ATOM 401 CD GLU A 52 -4.629 6.411 -13.766 1.00 0.00 ATOM 402 OE1 GLU A 52 -3.561 6.020 -13.249 1.00 0.00 ATOM 403 OE2 GLU A 52 -4.913 7.617 -13.919 1.00 0.00 ATOM 404 O GLU A 52 -4.447 1.261 -15.169 1.00 0.00 ATOM 405 C GLU A 52 -5.393 1.527 -14.428 1.00 0.00 ATOM 406 N LEU A 53 -5.834 0.654 -13.528 1.00 0.00 ATOM 407 CA LEU A 53 -5.177 -0.630 -13.380 1.00 0.00 ATOM 408 CB LEU A 53 -5.663 -1.338 -12.113 1.00 0.00 ATOM 409 CG LEU A 53 -5.313 -0.665 -10.785 1.00 0.00 ATOM 410 CD1 LEU A 53 -5.952 -1.408 -9.621 1.00 0.00 ATOM 411 CD2 LEU A 53 -3.807 -0.650 -10.569 1.00 0.00 ATOM 412 O LEU A 53 -6.589 -1.632 -15.040 1.00 0.00 ATOM 413 C LEU A 53 -5.460 -1.543 -14.561 1.00 0.00 ATOM 414 N ALA A 54 -4.441 -2.241 -15.055 1.00 0.00 ATOM 415 CA ALA A 54 -4.658 -3.161 -16.155 1.00 0.00 ATOM 416 CB ALA A 54 -3.364 -3.384 -16.923 1.00 0.00 ATOM 417 O ALA A 54 -5.429 -4.697 -14.480 1.00 0.00 ATOM 418 C ALA A 54 -5.150 -4.514 -15.664 1.00 0.00 ATOM 419 N PRO A 55 -5.265 -5.488 -16.562 1.00 0.00 ATOM 420 CA PRO A 55 -5.892 -6.742 -16.194 1.00 0.00 ATOM 421 CB PRO A 55 -5.934 -7.533 -17.503 1.00 0.00 ATOM 422 CG PRO A 55 -5.985 -6.490 -18.568 1.00 0.00 ATOM 423 CD PRO A 55 -5.094 -5.374 -18.102 1.00 0.00 ATOM 424 O PRO A 55 -5.652 -8.062 -14.206 1.00 0.00 ATOM 425 C PRO A 55 -5.092 -7.478 -15.132 1.00 0.00 ATOM 426 N GLU A 56 -3.767 -7.465 -15.243 1.00 0.00 ATOM 427 CA GLU A 56 -2.948 -8.106 -14.232 1.00 0.00 ATOM 428 CB GLU A 56 -1.464 -7.956 -14.571 1.00 0.00 ATOM 429 CG GLU A 56 -1.013 -8.781 -15.766 1.00 0.00 ATOM 430 CD GLU A 56 0.429 -8.514 -16.148 1.00 0.00 ATOM 431 OE1 GLU A 56 1.055 -7.631 -15.525 1.00 0.00 ATOM 432 OE2 GLU A 56 0.934 -9.189 -17.070 1.00 0.00 ATOM 433 O GLU A 56 -3.305 -8.207 -11.862 1.00 0.00 ATOM 434 C GLU A 56 -3.176 -7.497 -12.859 1.00 0.00 ATOM 435 N GLU A 57 -3.229 -6.171 -12.776 1.00 0.00 ATOM 436 CA GLU A 57 -3.481 -5.533 -11.498 1.00 0.00 ATOM 437 CB GLU A 57 -3.375 -4.012 -11.628 1.00 0.00 ATOM 438 CG GLU A 57 -1.954 -3.501 -11.793 1.00 0.00 ATOM 439 CD GLU A 57 -1.067 -3.855 -10.615 1.00 0.00 ATOM 440 OE1 GLU A 57 -1.453 -3.548 -9.468 1.00 0.00 ATOM 441 OE2 GLU A 57 0.014 -4.439 -10.840 1.00 0.00 ATOM 442 O GLU A 57 -5.036 -6.255 -9.820 1.00 0.00 ATOM 443 C GLU A 57 -4.870 -5.861 -10.974 1.00 0.00 ATOM 444 N GLU A 58 -5.894 -5.707 -11.808 1.00 0.00 ATOM 445 CA GLU A 58 -7.239 -6.030 -11.373 1.00 0.00 ATOM 446 CB GLU A 58 -8.235 -5.826 -12.516 1.00 0.00 ATOM 447 CG GLU A 58 -8.472 -4.370 -12.881 1.00 0.00 ATOM 448 CD GLU A 58 -9.367 -4.212 -14.095 1.00 0.00 ATOM 449 OE1 GLU A 58 -9.742 -5.241 -14.695 1.00 0.00 ATOM 450 OE2 GLU A 58 -9.693 -3.058 -14.446 1.00 0.00 ATOM 451 O GLU A 58 -7.960 -7.772 -9.890 1.00 0.00 ATOM 452 C GLU A 58 -7.346 -7.475 -10.913 1.00 0.00 ATOM 453 N VAL A 59 -6.751 -8.402 -11.658 1.00 0.00 ATOM 454 CA VAL A 59 -6.804 -9.796 -11.261 1.00 0.00 ATOM 455 CB VAL A 59 -6.071 -10.699 -12.271 1.00 0.00 ATOM 456 CG1 VAL A 59 -5.967 -12.119 -11.738 1.00 0.00 ATOM 457 CG2 VAL A 59 -6.820 -10.736 -13.594 1.00 0.00 ATOM 458 O VAL A 59 -6.656 -10.777 -9.077 1.00 0.00 ATOM 459 C VAL A 59 -6.156 -10.016 -9.904 1.00 0.00 ATOM 460 N LYS A 60 -5.030 -9.355 -9.647 1.00 0.00 ATOM 461 CA LYS A 60 -4.372 -9.517 -8.365 1.00 0.00 ATOM 462 CB LYS A 60 -3.013 -8.814 -8.368 1.00 0.00 ATOM 463 CG LYS A 60 -1.968 -9.487 -9.241 1.00 0.00 ATOM 464 CD LYS A 60 -0.644 -8.741 -9.193 1.00 0.00 ATOM 465 CE LYS A 60 0.391 -9.395 -10.094 1.00 0.00 ATOM 466 NZ LYS A 60 1.686 -8.661 -10.075 1.00 0.00 ATOM 467 O LYS A 60 -5.268 -9.488 -6.140 1.00 0.00 ATOM 468 C LYS A 60 -5.198 -8.929 -7.233 1.00 0.00 ATOM 469 N LEU A 61 -5.841 -7.789 -7.471 1.00 0.00 ATOM 470 CA LEU A 61 -6.660 -7.189 -6.435 1.00 0.00 ATOM 471 CB LEU A 61 -7.249 -5.862 -6.919 1.00 0.00 ATOM 472 CG LEU A 61 -8.126 -5.105 -5.919 1.00 0.00 ATOM 473 CD1 LEU A 61 -7.328 -4.731 -4.680 1.00 0.00 ATOM 474 CD2 LEU A 61 -8.668 -3.827 -6.540 1.00 0.00 ATOM 475 O LEU A 61 -8.133 -8.242 -4.861 1.00 0.00 ATOM 476 C LEU A 61 -7.815 -8.095 -6.040 1.00 0.00 ATOM 477 N GLU A 62 -8.466 -8.721 -7.017 1.00 0.00 ATOM 478 CA GLU A 62 -9.571 -9.605 -6.701 1.00 0.00 ATOM 479 CB GLU A 62 -10.202 -10.153 -7.983 1.00 0.00 ATOM 480 CG GLU A 62 -10.977 -9.119 -8.783 1.00 0.00 ATOM 481 CD GLU A 62 -11.483 -9.665 -10.104 1.00 0.00 ATOM 482 OE1 GLU A 62 -11.165 -10.829 -10.427 1.00 0.00 ATOM 483 OE2 GLU A 62 -12.198 -8.929 -10.817 1.00 0.00 ATOM 484 O GLU A 62 -9.761 -11.153 -4.878 1.00 0.00 ATOM 485 C GLU A 62 -9.119 -10.789 -5.862 1.00 0.00 ATOM 486 N HIS A 63 -8.004 -11.413 -6.232 1.00 0.00 ATOM 487 CA HIS A 63 -7.516 -12.541 -5.463 1.00 0.00 ATOM 488 CB HIS A 63 -6.235 -13.100 -6.085 1.00 0.00 ATOM 489 CG HIS A 63 -5.667 -14.272 -5.348 1.00 0.00 ATOM 490 CD2 HIS A 63 -4.509 -14.501 -4.495 1.00 0.00 ATOM 491 ND1 HIS A 63 -6.252 -15.520 -5.370 1.00 0.00 ATOM 492 CE1 HIS A 63 -5.518 -16.361 -4.620 1.00 0.00 ATOM 493 NE2 HIS A 63 -4.471 -15.757 -4.093 1.00 0.00 ATOM 494 O HIS A 63 -7.409 -12.924 -3.097 1.00 0.00 ATOM 495 C HIS A 63 -7.204 -12.147 -4.028 1.00 0.00 ATOM 496 N HIS A 64 -6.702 -10.933 -3.820 1.00 0.00 ATOM 497 CA HIS A 64 -6.377 -10.503 -2.474 1.00 0.00 ATOM 498 CB HIS A 64 -5.085 -9.684 -2.471 1.00 0.00 ATOM 499 CG HIS A 64 -3.882 -10.450 -2.924 1.00 0.00 ATOM 500 CD2 HIS A 64 -3.042 -10.457 -4.113 1.00 0.00 ATOM 501 ND1 HIS A 64 -3.290 -11.429 -2.156 1.00 0.00 ATOM 502 CE1 HIS A 64 -2.238 -11.934 -2.825 1.00 0.00 ATOM 503 NE2 HIS A 64 -2.084 -11.356 -4.000 1.00 0.00 ATOM 504 O HIS A 64 -8.558 -9.503 -2.455 1.00 0.00 ATOM 505 C HIS A 64 -7.478 -9.639 -1.881 1.00 0.00 ATOM 506 N HIS A 65 -7.229 -9.037 -0.722 1.00 0.00 ATOM 507 CA HIS A 65 -8.240 -8.197 -0.109 1.00 0.00 ATOM 508 CB HIS A 65 -8.297 -8.442 1.400 1.00 0.00 ATOM 509 CG HIS A 65 -8.716 -9.830 1.771 1.00 0.00 ATOM 510 CD2 HIS A 65 -8.079 -10.971 2.414 1.00 0.00 ATOM 511 ND1 HIS A 65 -9.980 -10.319 1.518 1.00 0.00 ATOM 512 CE1 HIS A 65 -10.056 -11.586 1.963 1.00 0.00 ATOM 513 NE2 HIS A 65 -8.919 -11.984 2.501 1.00 0.00 ATOM 514 O HIS A 65 -8.032 -5.912 0.592 1.00 0.00 ATOM 515 C HIS A 65 -7.951 -6.721 -0.331 1.00 0.00 ATOM 516 N HIS A 66 -7.608 -6.340 -1.558 1.00 0.00 ATOM 517 CA HIS A 66 -7.317 -4.946 -1.830 1.00 0.00 ATOM 518 CB HIS A 66 -6.545 -4.806 -3.143 1.00 0.00 ATOM 519 CG HIS A 66 -5.179 -5.418 -3.109 1.00 0.00 ATOM 520 CD2 HIS A 66 -4.378 -6.116 -2.113 1.00 0.00 ATOM 521 ND1 HIS A 66 -4.333 -5.411 -4.197 1.00 0.00 ATOM 522 CE1 HIS A 66 -3.186 -6.031 -3.863 1.00 0.00 ATOM 523 NE2 HIS A 66 -3.207 -6.456 -2.615 1.00 0.00 ATOM 524 O HIS A 66 -9.590 -4.573 -2.500 1.00 0.00 ATOM 525 C HIS A 66 -8.589 -4.122 -1.947 1.00 0.00 ATOM 526 N HIS A 67 -8.576 -2.897 -1.429 1.00 0.00 ATOM 527 CA HIS A 67 -9.755 -2.057 -1.523 1.00 0.00 ATOM 528 CB HIS A 67 -9.647 -0.872 -0.561 1.00 0.00 ATOM 529 CG HIS A 67 -9.581 -1.269 0.881 1.00 0.00 ATOM 530 CD2 HIS A 67 -8.575 -1.199 1.932 1.00 0.00 ATOM 531 ND1 HIS A 67 -10.638 -1.857 1.540 1.00 0.00 ATOM 532 CE1 HIS A 67 -10.280 -2.096 2.815 1.00 0.00 ATOM 533 NE2 HIS A 67 -9.044 -1.704 3.057 1.00 0.00 ATOM 534 O HIS A 67 -9.001 -0.976 -3.528 1.00 0.00 ATOM 535 C HIS A 67 -9.936 -1.503 -2.927 1.00 0.00 ATOM 536 N HIS 68 -11.142 -1.609 -3.478 1.00 0.00 ATOM 537 CA HIS 68 -12.223 -2.236 -2.742 1.00 0.00 ENDMDL