USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 188 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 16 SER OG : rot 23:sc= 0.233 USER MOD Single : A 19 LYS NZ :NH3+ -126:sc= 1.13 (180deg=-0.992) USER MOD Single : A 21 TYR OH : rot 121:sc= 1.26 USER MOD Single : A 24 SER OG : rot -51:sc= 0.937 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -110:sc= 0.954 USER MOD ----------------------------------------------------------------- ATOM 25 N CYS A 2 -10.369 -3.924 -0.547 1.00 0.00 N ATOM 26 CA CYS A 2 -9.012 -3.714 -0.074 1.00 0.00 C ATOM 27 C CYS A 2 -8.096 -3.359 -1.237 1.00 0.00 C ATOM 28 O CYS A 2 -8.434 -3.591 -2.401 1.00 0.00 O ATOM 29 CB CYS A 2 -8.502 -4.956 0.670 1.00 0.00 C ATOM 30 SG CYS A 2 -8.641 -6.518 -0.263 1.00 0.00 S ATOM 0 HA CYS A 2 -9.012 -2.879 0.627 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.456 -4.799 0.935 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.056 -5.056 1.603 1.00 0.00 H new ATOM 35 N LEU A 3 -6.960 -2.771 -0.911 1.00 0.00 N ATOM 36 CA LEU A 3 -5.982 -2.347 -1.898 1.00 0.00 C ATOM 37 C LEU A 3 -5.132 -3.524 -2.376 1.00 0.00 C ATOM 38 O LEU A 3 -4.646 -4.314 -1.573 1.00 0.00 O ATOM 39 CB LEU A 3 -5.103 -1.265 -1.283 1.00 0.00 C ATOM 40 CG LEU A 3 -5.861 -0.029 -0.803 1.00 0.00 C ATOM 41 CD1 LEU A 3 -4.921 0.940 -0.114 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.567 0.651 -1.967 1.00 0.00 C ATOM 0 H LEU A 3 -6.687 -2.573 0.052 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.502 -1.949 -2.769 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.559 -1.692 -0.440 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.360 -0.957 -2.019 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.614 -0.348 -0.082 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.480 1.814 0.221 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.462 0.452 0.746 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.144 1.252 -0.812 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.102 1.529 -1.605 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.831 0.955 -2.711 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.275 -0.044 -2.419 1.00 0.00 H new ATOM 54 N ALA A 4 -4.962 -3.636 -3.687 1.00 0.00 N ATOM 55 CA ALA A 4 -4.187 -4.727 -4.275 1.00 0.00 C ATOM 56 C ALA A 4 -2.678 -4.481 -4.182 1.00 0.00 C ATOM 57 O ALA A 4 -2.216 -3.634 -3.409 1.00 0.00 O ATOM 58 CB ALA A 4 -4.604 -4.920 -5.725 1.00 0.00 C ATOM 0 H ALA A 4 -5.351 -2.983 -4.368 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.397 -5.633 -3.706 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.027 -5.733 -6.164 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.666 -5.163 -5.769 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.419 -4.002 -6.282 1.00 0.00 H new ATOM 64 N GLU A 5 -1.917 -5.229 -4.972 1.00 0.00 N ATOM 65 CA GLU A 5 -0.468 -5.108 -4.990 1.00 0.00 C ATOM 66 C GLU A 5 -0.032 -3.823 -5.676 1.00 0.00 C ATOM 67 O GLU A 5 -0.507 -3.483 -6.758 1.00 0.00 O ATOM 68 CB GLU A 5 0.197 -6.318 -5.668 1.00 0.00 C ATOM 69 CG GLU A 5 -0.510 -6.812 -6.921 1.00 0.00 C ATOM 70 CD GLU A 5 -1.695 -7.700 -6.602 1.00 0.00 C ATOM 71 OE1 GLU A 5 -1.479 -8.814 -6.080 1.00 0.00 O ATOM 72 OE2 GLU A 5 -2.839 -7.268 -6.837 1.00 0.00 O ATOM 0 H GLU A 5 -2.286 -5.931 -5.613 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.140 -5.079 -3.951 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.223 -6.054 -5.926 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.249 -7.136 -4.950 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.847 -5.956 -7.506 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.197 -7.363 -7.541 1.00 0.00 H new ATOM 79 N ALA A 6 0.867 -3.112 -5.005 1.00 0.00 N ATOM 80 CA ALA A 6 1.400 -1.839 -5.481 1.00 0.00 C ATOM 81 C ALA A 6 0.291 -0.805 -5.586 1.00 0.00 C ATOM 82 O ALA A 6 0.253 -0.005 -6.520 1.00 0.00 O ATOM 83 CB ALA A 6 2.115 -2.012 -6.818 1.00 0.00 C ATOM 0 H ALA A 6 1.251 -3.405 -4.106 1.00 0.00 H new ATOM 0 HA ALA A 6 2.132 -1.482 -4.757 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.503 -1.049 -7.151 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.940 -2.715 -6.701 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.414 -2.396 -7.559 1.00 0.00 H new ATOM 89 N ALA A 7 -0.622 -0.835 -4.625 1.00 0.00 N ATOM 90 CA ALA A 7 -1.749 0.096 -4.629 1.00 0.00 C ATOM 91 C ALA A 7 -1.532 1.257 -3.669 1.00 0.00 C ATOM 92 O ALA A 7 -1.113 1.056 -2.537 1.00 0.00 O ATOM 93 CB ALA A 7 -3.039 -0.633 -4.290 1.00 0.00 C ATOM 0 H ALA A 7 -0.608 -1.485 -3.839 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.825 0.511 -5.634 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.869 0.074 -4.297 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.221 -1.414 -5.029 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.954 -1.083 -3.301 1.00 0.00 H new ATOM 99 N ASP A 8 -1.837 2.464 -4.131 1.00 0.00 N ATOM 100 CA ASP A 8 -1.694 3.674 -3.317 1.00 0.00 C ATOM 101 C ASP A 8 -2.554 3.593 -2.059 1.00 0.00 C ATOM 102 O ASP A 8 -3.683 3.097 -2.102 1.00 0.00 O ATOM 103 CB ASP A 8 -2.090 4.909 -4.134 1.00 0.00 C ATOM 104 CG ASP A 8 -2.175 6.167 -3.289 1.00 0.00 C ATOM 105 OD1 ASP A 8 -1.145 6.571 -2.715 1.00 0.00 O ATOM 106 OD2 ASP A 8 -3.275 6.750 -3.198 1.00 0.00 O ATOM 0 H ASP A 8 -2.188 2.635 -5.073 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.649 3.757 -3.017 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.363 5.060 -4.932 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.054 4.731 -4.611 1.00 0.00 H new ATOM 111 N CYS A 9 -2.025 4.082 -0.947 1.00 0.00 N ATOM 112 CA CYS A 9 -2.754 4.066 0.309 1.00 0.00 C ATOM 113 C CYS A 9 -2.564 5.349 1.091 1.00 0.00 C ATOM 114 O CYS A 9 -1.464 5.894 1.192 1.00 0.00 O ATOM 115 CB CYS A 9 -2.353 2.876 1.178 1.00 0.00 C ATOM 116 SG CYS A 9 -0.642 2.297 0.934 1.00 0.00 S ATOM 0 H CYS A 9 -1.094 4.494 -0.891 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.808 3.973 0.048 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.484 3.148 2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.034 2.050 0.975 1.00 0.00 H new ATOM 200 N SER A 16 -7.997 -0.451 3.277 1.00 0.00 N ATOM 201 CA SER A 16 -7.021 -1.351 3.854 1.00 0.00 C ATOM 202 C SER A 16 -6.403 -2.205 2.762 1.00 0.00 C ATOM 203 O SER A 16 -7.068 -2.568 1.803 1.00 0.00 O ATOM 204 CB SER A 16 -7.666 -2.234 4.916 1.00 0.00 C ATOM 205 OG SER A 16 -8.431 -1.457 5.821 1.00 0.00 O ATOM 0 HA SER A 16 -6.239 -0.761 4.332 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.304 -2.977 4.438 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.894 -2.779 5.460 1.00 0.00 H new ATOM 0 HG SER A 16 -8.682 -0.611 5.395 1.00 0.00 H new ATOM 211 N CYS A 17 -5.135 -2.519 2.906 1.00 0.00 N ATOM 212 CA CYS A 17 -4.443 -3.333 1.920 1.00 0.00 C ATOM 213 C CYS A 17 -4.912 -4.781 2.020 1.00 0.00 C ATOM 214 O CYS A 17 -5.082 -5.304 3.123 1.00 0.00 O ATOM 215 CB CYS A 17 -2.930 -3.284 2.145 1.00 0.00 C ATOM 216 SG CYS A 17 -2.244 -1.607 2.335 1.00 0.00 S ATOM 0 H CYS A 17 -4.558 -2.225 3.694 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.671 -2.936 0.931 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.690 -3.863 3.036 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.435 -3.771 1.305 1.00 0.00 H new ATOM 221 N CYS A 18 -5.097 -5.429 0.877 1.00 0.00 N ATOM 222 CA CYS A 18 -5.509 -6.824 0.854 1.00 0.00 C ATOM 223 C CYS A 18 -4.439 -7.652 1.531 1.00 0.00 C ATOM 224 O CYS A 18 -3.260 -7.344 1.430 1.00 0.00 O ATOM 225 CB CYS A 18 -5.713 -7.320 -0.582 1.00 0.00 C ATOM 226 SG CYS A 18 -7.039 -6.478 -1.508 1.00 0.00 S ATOM 0 H CYS A 18 -4.968 -5.011 -0.044 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.459 -6.922 1.379 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.777 -7.201 -1.128 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.932 -8.387 -0.554 1.00 0.00 H new ATOM 231 N LYS A 19 -4.843 -8.681 2.240 1.00 0.00 N ATOM 232 CA LYS A 19 -3.887 -9.511 2.943 1.00 0.00 C ATOM 233 C LYS A 19 -3.195 -10.471 1.982 1.00 0.00 C ATOM 234 O LYS A 19 -3.812 -10.984 1.040 1.00 0.00 O ATOM 235 CB LYS A 19 -4.569 -10.292 4.073 1.00 0.00 C ATOM 236 CG LYS A 19 -5.417 -11.476 3.609 1.00 0.00 C ATOM 237 CD LYS A 19 -6.632 -11.041 2.801 1.00 0.00 C ATOM 238 CE LYS A 19 -7.129 -12.161 1.899 1.00 0.00 C ATOM 239 NZ LYS A 19 -6.112 -12.541 0.874 1.00 0.00 N ATOM 0 H LYS A 19 -5.817 -8.963 2.346 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.134 -8.856 3.382 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.803 -10.657 4.758 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.202 -9.608 4.638 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.803 -12.144 3.005 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.747 -12.045 4.478 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.430 -10.735 3.477 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.376 -10.171 2.196 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.377 -13.032 2.505 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.047 -11.847 1.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.538 -12.491 -0.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.306 -11.886 0.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.783 -13.511 1.055 1.00 0.00 H new ATOM 253 N PRO A 20 -1.897 -10.707 2.202 1.00 0.00 N ATOM 254 CA PRO A 20 -1.154 -10.116 3.302 1.00 0.00 C ATOM 255 C PRO A 20 -0.269 -8.931 2.883 1.00 0.00 C ATOM 256 O PRO A 20 0.825 -8.751 3.422 1.00 0.00 O ATOM 257 CB PRO A 20 -0.287 -11.299 3.727 1.00 0.00 C ATOM 258 CG PRO A 20 -0.026 -12.068 2.457 1.00 0.00 C ATOM 259 CD PRO A 20 -1.030 -11.592 1.424 1.00 0.00 C ATOM 0 HA PRO A 20 -1.801 -9.695 4.071 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.644 -10.962 4.183 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.798 -11.918 4.465 1.00 0.00 H new ATOM 0 HG2 PRO A 20 0.993 -11.899 2.108 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.130 -13.139 2.629 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.546 -11.065 0.602 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.586 -12.422 0.987 1.00 0.00 H new ATOM 267 N TYR A 21 -0.739 -8.129 1.933 1.00 0.00 N ATOM 268 CA TYR A 21 0.018 -6.969 1.463 1.00 0.00 C ATOM 269 C TYR A 21 0.031 -5.883 2.533 1.00 0.00 C ATOM 270 O TYR A 21 -0.867 -5.815 3.373 1.00 0.00 O ATOM 271 CB TYR A 21 -0.552 -6.412 0.149 1.00 0.00 C ATOM 272 CG TYR A 21 -0.731 -7.452 -0.944 1.00 0.00 C ATOM 273 CD1 TYR A 21 -1.737 -8.409 -0.875 1.00 0.00 C ATOM 274 CD2 TYR A 21 0.115 -7.476 -2.042 1.00 0.00 C ATOM 275 CE1 TYR A 21 -1.892 -9.357 -1.865 1.00 0.00 C ATOM 276 CE2 TYR A 21 -0.034 -8.423 -3.038 1.00 0.00 C ATOM 277 CZ TYR A 21 -1.038 -9.360 -2.945 1.00 0.00 C ATOM 278 OH TYR A 21 -1.187 -10.302 -3.932 1.00 0.00 O ATOM 0 H TYR A 21 -1.640 -8.259 1.472 1.00 0.00 H new ATOM 0 HA TYR A 21 1.039 -7.296 1.268 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.516 -5.946 0.353 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.110 -5.627 -0.217 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.410 -8.410 -0.030 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.904 -6.742 -2.121 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.679 -10.093 -1.793 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.635 -8.428 -3.886 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.339 -9.855 -4.791 1.00 0.00 H new ATOM 288 N LEU A 22 1.059 -5.050 2.516 1.00 0.00 N ATOM 289 CA LEU A 22 1.187 -3.993 3.506 1.00 0.00 C ATOM 290 C LEU A 22 1.533 -2.655 2.858 1.00 0.00 C ATOM 291 O LEU A 22 2.355 -2.592 1.941 1.00 0.00 O ATOM 292 CB LEU A 22 2.262 -4.378 4.526 1.00 0.00 C ATOM 293 CG LEU A 22 2.535 -3.344 5.623 1.00 0.00 C ATOM 294 CD1 LEU A 22 1.311 -3.165 6.509 1.00 0.00 C ATOM 295 CD2 LEU A 22 3.740 -3.758 6.453 1.00 0.00 C ATOM 0 H LEU A 22 1.814 -5.085 1.831 1.00 0.00 H new ATOM 0 HA LEU A 22 0.226 -3.877 4.008 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.969 -5.315 5.000 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.193 -4.569 3.992 1.00 0.00 H new ATOM 0 HG LEU A 22 2.754 -2.388 5.148 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.526 -2.427 7.281 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.471 -2.824 5.904 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.058 -4.116 6.977 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.921 -3.013 7.228 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.547 -4.725 6.917 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.617 -3.833 5.810 1.00 0.00 H new ATOM 307 N CYS A 23 0.903 -1.593 3.350 1.00 0.00 N ATOM 308 CA CYS A 23 1.138 -0.246 2.845 1.00 0.00 C ATOM 309 C CYS A 23 2.545 0.202 3.217 1.00 0.00 C ATOM 310 O CYS A 23 2.910 0.212 4.391 1.00 0.00 O ATOM 311 CB CYS A 23 0.101 0.723 3.424 1.00 0.00 C ATOM 312 SG CYS A 23 0.209 2.422 2.772 1.00 0.00 S ATOM 0 H CYS A 23 0.219 -1.641 4.105 1.00 0.00 H new ATOM 0 HA CYS A 23 1.041 -0.249 1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.896 0.332 3.221 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.217 0.755 4.507 1.00 0.00 H new ATOM 317 N SER A 24 3.339 0.552 2.218 1.00 0.00 N ATOM 318 CA SER A 24 4.702 0.978 2.466 1.00 0.00 C ATOM 319 C SER A 24 4.835 2.495 2.389 1.00 0.00 C ATOM 320 O SER A 24 4.467 3.117 1.390 1.00 0.00 O ATOM 321 CB SER A 24 5.666 0.302 1.480 1.00 0.00 C ATOM 322 OG SER A 24 5.308 0.567 0.134 1.00 0.00 O ATOM 0 H SER A 24 3.064 0.549 1.236 1.00 0.00 H new ATOM 0 HA SER A 24 4.966 0.672 3.478 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.681 0.655 1.663 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.667 -0.774 1.652 1.00 0.00 H new ATOM 0 HG SER A 24 4.361 0.353 -0.001 1.00 0.00 H new ATOM 328 N CYS A 25 5.380 3.070 3.450 1.00 0.00 N ATOM 329 CA CYS A 25 5.607 4.504 3.540 1.00 0.00 C ATOM 330 C CYS A 25 7.105 4.753 3.661 1.00 0.00 C ATOM 331 O CYS A 25 7.591 5.182 4.707 1.00 0.00 O ATOM 332 CB CYS A 25 4.883 5.102 4.753 1.00 0.00 C ATOM 333 SG CYS A 25 3.072 5.190 4.591 1.00 0.00 S ATOM 0 H CYS A 25 5.679 2.553 4.277 1.00 0.00 H new ATOM 0 HA CYS A 25 5.213 4.984 2.644 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.127 4.508 5.634 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.268 6.106 4.930 1.00 0.00 H new ATOM 338 N ILE A 26 7.836 4.434 2.597 1.00 0.00 N ATOM 339 CA ILE A 26 9.297 4.573 2.569 1.00 0.00 C ATOM 340 C ILE A 26 9.770 6.030 2.543 1.00 0.00 C ATOM 341 O ILE A 26 10.661 6.380 1.775 1.00 0.00 O ATOM 342 CB ILE A 26 9.901 3.829 1.361 1.00 0.00 C ATOM 343 CG1 ILE A 26 9.161 4.205 0.070 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.856 2.327 1.597 1.00 0.00 C ATOM 345 CD1 ILE A 26 9.743 3.571 -1.177 1.00 0.00 C ATOM 0 H ILE A 26 7.438 4.073 1.730 1.00 0.00 H new ATOM 0 HA ILE A 26 9.648 4.128 3.500 1.00 0.00 H new ATOM 0 HB ILE A 26 10.943 4.129 1.249 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.116 3.909 0.162 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.177 5.289 -0.044 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.285 1.811 0.738 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.429 2.082 2.491 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.822 2.011 1.731 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.166 3.884 -2.047 1.00 0.00 H new ATOM 0 HD12 ILE A 26 10.780 3.886 -1.296 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.702 2.486 -1.086 1.00 0.00 H new ATOM 357 N PHE A 27 9.184 6.857 3.405 1.00 0.00 N ATOM 358 CA PHE A 27 9.540 8.274 3.520 1.00 0.00 C ATOM 359 C PHE A 27 9.325 9.030 2.210 1.00 0.00 C ATOM 360 O PHE A 27 9.892 10.101 2.000 1.00 0.00 O ATOM 361 CB PHE A 27 10.995 8.431 3.986 1.00 0.00 C ATOM 362 CG PHE A 27 11.213 8.130 5.446 1.00 0.00 C ATOM 363 CD1 PHE A 27 10.810 6.921 5.994 1.00 0.00 C ATOM 364 CD2 PHE A 27 11.825 9.061 6.269 1.00 0.00 C ATOM 365 CE1 PHE A 27 11.011 6.650 7.334 1.00 0.00 C ATOM 366 CE2 PHE A 27 12.029 8.794 7.610 1.00 0.00 C ATOM 367 CZ PHE A 27 11.621 7.587 8.143 1.00 0.00 C ATOM 0 H PHE A 27 8.447 6.565 4.046 1.00 0.00 H new ATOM 0 HA PHE A 27 8.875 8.710 4.266 1.00 0.00 H new ATOM 0 HB2 PHE A 27 11.628 7.771 3.392 1.00 0.00 H new ATOM 0 HB3 PHE A 27 11.321 9.451 3.785 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.334 6.183 5.366 1.00 0.00 H new ATOM 0 HD2 PHE A 27 12.147 10.007 5.858 1.00 0.00 H new ATOM 0 HE1 PHE A 27 10.691 5.705 7.748 1.00 0.00 H new ATOM 0 HE2 PHE A 27 12.507 9.529 8.241 1.00 0.00 H new ATOM 0 HZ PHE A 27 11.779 7.377 9.191 1.00 0.00 H new ATOM 377 N PHE A 28 8.485 8.483 1.347 1.00 0.00 N ATOM 378 CA PHE A 28 8.178 9.112 0.072 1.00 0.00 C ATOM 379 C PHE A 28 6.688 9.044 -0.192 1.00 0.00 C ATOM 380 O PHE A 28 6.046 8.023 0.051 1.00 0.00 O ATOM 381 CB PHE A 28 8.925 8.449 -1.091 1.00 0.00 C ATOM 382 CG PHE A 28 10.368 8.860 -1.230 1.00 0.00 C ATOM 383 CD1 PHE A 28 11.327 8.425 -0.331 1.00 0.00 C ATOM 384 CD2 PHE A 28 10.763 9.677 -2.278 1.00 0.00 C ATOM 385 CE1 PHE A 28 12.650 8.798 -0.469 1.00 0.00 C ATOM 386 CE2 PHE A 28 12.085 10.053 -2.423 1.00 0.00 C ATOM 387 CZ PHE A 28 13.030 9.613 -1.517 1.00 0.00 C ATOM 0 H PHE A 28 8.001 7.600 1.507 1.00 0.00 H new ATOM 0 HA PHE A 28 8.504 10.150 0.136 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.880 7.367 -0.964 1.00 0.00 H new ATOM 0 HB3 PHE A 28 8.404 8.683 -2.020 1.00 0.00 H new ATOM 0 HD1 PHE A 28 11.037 7.785 0.489 1.00 0.00 H new ATOM 0 HD2 PHE A 28 10.029 10.024 -2.990 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.386 8.453 0.242 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.379 10.690 -3.244 1.00 0.00 H new ATOM 0 HZ PHE A 28 14.064 9.906 -1.628 1.00 0.00 H new ATOM 397 N TYR A 29 6.153 10.138 -0.695 1.00 0.00 N ATOM 398 CA TYR A 29 4.740 10.226 -1.017 1.00 0.00 C ATOM 399 C TYR A 29 4.519 9.798 -2.464 1.00 0.00 C ATOM 400 O TYR A 29 5.269 10.205 -3.352 1.00 0.00 O ATOM 401 CB TYR A 29 4.240 11.661 -0.805 1.00 0.00 C ATOM 402 CG TYR A 29 2.734 11.806 -0.867 1.00 0.00 C ATOM 403 CD1 TYR A 29 1.919 11.194 0.078 1.00 0.00 C ATOM 404 CD2 TYR A 29 2.129 12.556 -1.867 1.00 0.00 C ATOM 405 CE1 TYR A 29 0.545 11.324 0.026 1.00 0.00 C ATOM 406 CE2 TYR A 29 0.756 12.692 -1.925 1.00 0.00 C ATOM 407 CZ TYR A 29 -0.032 12.074 -0.977 1.00 0.00 C ATOM 408 OH TYR A 29 -1.401 12.206 -1.031 1.00 0.00 O ATOM 0 H TYR A 29 6.681 10.988 -0.892 1.00 0.00 H new ATOM 0 HA TYR A 29 4.179 9.562 -0.359 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.589 12.016 0.165 1.00 0.00 H new ATOM 0 HB3 TYR A 29 4.688 12.306 -1.561 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.368 10.607 0.866 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.743 13.041 -2.612 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.074 10.841 0.767 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.302 13.280 -2.709 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.646 12.767 -1.797 1.00 0.00 H new ATOM 418 N PRO A 30 3.497 8.975 -2.731 1.00 0.00 N ATOM 419 CA PRO A 30 2.579 8.462 -1.727 1.00 0.00 C ATOM 420 C PRO A 30 2.936 7.052 -1.250 1.00 0.00 C ATOM 421 O PRO A 30 3.785 6.376 -1.837 1.00 0.00 O ATOM 422 CB PRO A 30 1.267 8.446 -2.503 1.00 0.00 C ATOM 423 CG PRO A 30 1.654 8.177 -3.929 1.00 0.00 C ATOM 424 CD PRO A 30 3.136 8.469 -4.058 1.00 0.00 C ATOM 0 HA PRO A 30 2.575 9.057 -0.814 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.596 7.675 -2.125 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.743 9.397 -2.410 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.442 7.142 -4.196 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.078 8.806 -4.608 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.702 7.573 -4.314 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.335 9.205 -4.837 1.00 0.00 H new ATOM 432 N CYS A 31 2.260 6.605 -0.202 1.00 0.00 N ATOM 433 CA CYS A 31 2.476 5.269 0.330 1.00 0.00 C ATOM 434 C CYS A 31 1.731 4.268 -0.540 1.00 0.00 C ATOM 435 O CYS A 31 0.731 4.617 -1.162 1.00 0.00 O ATOM 436 CB CYS A 31 1.983 5.172 1.773 1.00 0.00 C ATOM 437 SG CYS A 31 2.786 6.325 2.932 1.00 0.00 S ATOM 0 H CYS A 31 1.556 7.149 0.297 1.00 0.00 H new ATOM 0 HA CYS A 31 3.544 5.050 0.323 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.908 5.353 1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.140 4.154 2.128 1.00 0.00 H new ATOM 442 N SER A 32 2.210 3.038 -0.610 1.00 0.00 N ATOM 443 CA SER A 32 1.546 2.047 -1.444 1.00 0.00 C ATOM 444 C SER A 32 1.697 0.629 -0.900 1.00 0.00 C ATOM 445 O SER A 32 2.793 0.211 -0.522 1.00 0.00 O ATOM 446 CB SER A 32 2.098 2.137 -2.866 1.00 0.00 C ATOM 447 OG SER A 32 3.492 2.418 -2.850 1.00 0.00 O ATOM 0 H SER A 32 3.036 2.705 -0.113 1.00 0.00 H new ATOM 0 HA SER A 32 0.479 2.268 -1.443 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.918 1.199 -3.391 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.572 2.917 -3.417 1.00 0.00 H new ATOM 0 HG SER A 32 3.646 3.329 -3.177 1.00 0.00 H new ATOM 453 N CYS A 33 0.591 -0.110 -0.878 1.00 0.00 N ATOM 454 CA CYS A 33 0.592 -1.484 -0.409 1.00 0.00 C ATOM 455 C CYS A 33 1.411 -2.326 -1.360 1.00 0.00 C ATOM 456 O CYS A 33 1.176 -2.304 -2.570 1.00 0.00 O ATOM 457 CB CYS A 33 -0.829 -2.053 -0.327 1.00 0.00 C ATOM 458 SG CYS A 33 -2.049 -0.932 0.430 1.00 0.00 S ATOM 0 H CYS A 33 -0.322 0.227 -1.183 1.00 0.00 H new ATOM 0 HA CYS A 33 1.022 -1.504 0.592 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.163 -2.308 -1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.803 -2.981 0.245 1.00 0.00 H new ATOM 463 N ARG A 34 2.368 -3.050 -0.806 1.00 0.00 N ATOM 464 CA ARG A 34 3.247 -3.909 -1.578 1.00 0.00 C ATOM 465 C ARG A 34 3.061 -5.350 -1.129 1.00 0.00 C ATOM 466 O ARG A 34 2.547 -5.593 -0.035 1.00 0.00 O ATOM 467 CB ARG A 34 4.705 -3.480 -1.385 1.00 0.00 C ATOM 468 CG ARG A 34 4.971 -2.029 -1.749 1.00 0.00 C ATOM 469 CD ARG A 34 4.909 -1.809 -3.251 1.00 0.00 C ATOM 470 NE ARG A 34 4.813 -0.390 -3.592 1.00 0.00 N ATOM 471 CZ ARG A 34 4.889 0.088 -4.835 1.00 0.00 C ATOM 472 NH1 ARG A 34 5.142 -0.729 -5.853 1.00 0.00 N ATOM 473 NH2 ARG A 34 4.719 1.384 -5.055 1.00 0.00 N ATOM 0 H ARG A 34 2.557 -3.058 0.196 1.00 0.00 H new ATOM 0 HA ARG A 34 2.999 -3.825 -2.636 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.987 -3.641 -0.344 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.346 -4.120 -1.991 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.238 -1.390 -1.256 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.952 -1.734 -1.378 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.798 -2.235 -3.717 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.049 -2.339 -3.660 1.00 0.00 H new ATOM 0 HE ARG A 34 4.679 0.276 -2.831 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.279 -1.726 -5.685 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.199 -0.359 -6.802 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.531 2.013 -4.275 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.777 1.752 -6.005 1.00 0.00 H new ATOM 487 N PRO A 35 3.474 -6.325 -1.958 1.00 0.00 N ATOM 488 CA PRO A 35 3.350 -7.748 -1.628 1.00 0.00 C ATOM 489 C PRO A 35 4.086 -8.093 -0.340 1.00 0.00 C ATOM 490 O PRO A 35 5.003 -7.385 0.069 1.00 0.00 O ATOM 491 CB PRO A 35 3.982 -8.469 -2.825 1.00 0.00 C ATOM 492 CG PRO A 35 4.788 -7.431 -3.529 1.00 0.00 C ATOM 493 CD PRO A 35 4.098 -6.123 -3.274 1.00 0.00 C ATOM 0 HA PRO A 35 2.313 -8.038 -1.459 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.609 -9.299 -2.498 1.00 0.00 H new ATOM 0 HB3 PRO A 35 3.218 -8.886 -3.481 1.00 0.00 H new ATOM 0 HG2 PRO A 35 5.811 -7.411 -3.154 1.00 0.00 H new ATOM 0 HG3 PRO A 35 4.844 -7.640 -4.597 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.802 -5.291 -3.262 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.357 -5.902 -4.042 1.00 0.00 H new