USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 239 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 Set 1.1: A 13 CYS SG : rot -146:sc=-0.00617! USER MOD Set 1.2: A 16 CYS SG : rot 132:sc= -0.201 USER MOD Set 1.3: A 29 CYS SG : rot 138:sc= -0.902! USER MOD Set 1.4: A 32 CYS SG : rot -53:sc= -1.12 USER MOD Set 2.1: A 15 CYS SG : rot -140:sc= -0.304 USER MOD Set 2.2: A 34 SER OG : rot -155:sc= 1.47 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.745! C(o=-0.75!,f=-6.5!) USER MOD Single : A 17 SER OG : rot 12:sc= 0.983 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 -3.436 2.272 -1.880 1.00 0.00 N ATOM 138 CA ARG A 10 -2.482 3.355 -2.050 1.00 0.00 C ATOM 139 C ARG A 10 -1.531 3.442 -0.858 1.00 0.00 C ATOM 140 O ARG A 10 -1.909 3.866 0.238 1.00 0.00 O ATOM 141 CB ARG A 10 -3.212 4.686 -2.245 1.00 0.00 C ATOM 142 CG ARG A 10 -4.324 4.920 -1.238 1.00 0.00 C ATOM 143 CD ARG A 10 -4.797 6.362 -1.244 1.00 0.00 C ATOM 144 NE ARG A 10 -6.214 6.473 -1.590 1.00 0.00 N ATOM 145 CZ ARG A 10 -7.169 6.850 -0.738 1.00 0.00 C ATOM 146 NH1 ARG A 10 -6.882 7.078 0.537 1.00 0.00 N ATOM 147 NH2 ARG A 10 -8.419 6.979 -1.160 1.00 0.00 N ATOM 0 HA ARG A 10 -1.891 3.145 -2.941 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.491 5.500 -2.174 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.631 4.718 -3.251 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.163 4.262 -1.464 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.972 4.657 -0.240 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.628 6.803 -0.262 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.204 6.935 -1.957 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.490 6.247 -2.546 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.925 6.965 0.872 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.618 7.366 1.182 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.650 6.790 -2.135 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.150 7.267 -0.509 1.00 0.00 H new ATOM 161 N TYR A 11 -0.302 3.017 -1.076 1.00 0.00 N ATOM 162 CA TYR A 11 0.735 3.121 -0.067 1.00 0.00 C ATOM 163 C TYR A 11 1.878 3.966 -0.579 1.00 0.00 C ATOM 164 O TYR A 11 1.959 4.263 -1.766 1.00 0.00 O ATOM 165 CB TYR A 11 1.272 1.750 0.329 1.00 0.00 C ATOM 166 CG TYR A 11 0.472 1.055 1.404 1.00 0.00 C ATOM 167 CD1 TYR A 11 -0.837 0.643 1.188 1.00 0.00 C ATOM 168 CD2 TYR A 11 1.049 0.788 2.634 1.00 0.00 C ATOM 169 CE1 TYR A 11 -1.546 -0.016 2.176 1.00 0.00 C ATOM 170 CE2 TYR A 11 0.354 0.136 3.626 1.00 0.00 C ATOM 171 CZ TYR A 11 -0.946 -0.269 3.394 1.00 0.00 C ATOM 172 OH TYR A 11 -1.649 -0.926 4.378 1.00 0.00 O ATOM 0 H TYR A 11 0.005 2.593 -1.951 1.00 0.00 H new ATOM 0 HA TYR A 11 0.289 3.588 0.811 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.299 1.114 -0.556 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.300 1.861 0.673 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.307 0.840 0.236 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.067 1.098 2.819 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.563 -0.331 1.996 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.822 -0.058 4.580 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.084 -1.026 5.172 1.00 0.00 H new ATOM 182 N PHE A 12 2.757 4.344 0.321 1.00 0.00 N ATOM 183 CA PHE A 12 3.921 5.114 -0.041 1.00 0.00 C ATOM 184 C PHE A 12 5.159 4.510 0.601 1.00 0.00 C ATOM 185 O PHE A 12 5.297 4.504 1.822 1.00 0.00 O ATOM 186 CB PHE A 12 3.734 6.558 0.405 1.00 0.00 C ATOM 187 CG PHE A 12 4.631 7.516 -0.302 1.00 0.00 C ATOM 188 CD1 PHE A 12 4.260 8.027 -1.530 1.00 0.00 C ATOM 189 CD2 PHE A 12 5.838 7.904 0.254 1.00 0.00 C ATOM 190 CE1 PHE A 12 5.078 8.913 -2.200 1.00 0.00 C ATOM 191 CE2 PHE A 12 6.665 8.792 -0.412 1.00 0.00 C ATOM 192 CZ PHE A 12 6.283 9.297 -1.641 1.00 0.00 C ATOM 0 H PHE A 12 2.685 4.128 1.315 1.00 0.00 H new ATOM 0 HA PHE A 12 4.050 5.095 -1.123 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.698 6.851 0.238 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.915 6.626 1.478 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.320 7.730 -1.970 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.137 7.511 1.215 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.778 9.306 -3.160 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.606 9.089 0.027 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.925 9.991 -2.164 1.00 0.00 H new ATOM 202 N CYS A 13 6.046 3.983 -0.222 1.00 0.00 N ATOM 203 CA CYS A 13 7.248 3.343 0.276 1.00 0.00 C ATOM 204 C CYS A 13 8.284 4.385 0.666 1.00 0.00 C ATOM 205 O CYS A 13 8.574 5.297 -0.099 1.00 0.00 O ATOM 206 CB CYS A 13 7.829 2.391 -0.772 1.00 0.00 C ATOM 207 SG CYS A 13 9.465 1.748 -0.345 1.00 0.00 S ATOM 0 H CYS A 13 5.956 3.986 -1.238 1.00 0.00 H new ATOM 0 HA CYS A 13 6.982 2.764 1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.144 1.554 -0.909 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.891 2.912 -1.728 1.00 0.00 H new ATOM 0 HG CYS A 13 10.168 1.597 -1.428 1.00 0.00 H new ATOM 212 N HIS A 14 8.837 4.231 1.859 1.00 0.00 N ATOM 213 CA HIS A 14 9.865 5.134 2.364 1.00 0.00 C ATOM 214 C HIS A 14 11.214 4.824 1.733 1.00 0.00 C ATOM 215 O HIS A 14 12.070 5.695 1.599 1.00 0.00 O ATOM 216 CB HIS A 14 9.963 5.022 3.885 1.00 0.00 C ATOM 217 CG HIS A 14 9.047 5.954 4.609 1.00 0.00 C ATOM 218 ND1 HIS A 14 9.499 6.930 5.469 1.00 0.00 N ATOM 219 CD2 HIS A 14 7.700 6.061 4.596 1.00 0.00 C ATOM 220 CE1 HIS A 14 8.470 7.595 5.954 1.00 0.00 C ATOM 221 NE2 HIS A 14 7.365 7.090 5.440 1.00 0.00 N ATOM 0 H HIS A 14 8.589 3.481 2.504 1.00 0.00 H new ATOM 0 HA HIS A 14 9.585 6.153 2.098 1.00 0.00 H new ATOM 0 HB2 HIS A 14 9.736 3.998 4.182 1.00 0.00 H new ATOM 0 HB3 HIS A 14 10.990 5.223 4.191 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.015 5.450 4.027 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.522 8.415 6.654 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.417 7.411 5.637 1.00 0.00 H new ATOM 230 N CYS A 15 11.381 3.578 1.331 1.00 0.00 N ATOM 231 CA CYS A 15 12.625 3.114 0.740 1.00 0.00 C ATOM 232 C CYS A 15 12.744 3.569 -0.715 1.00 0.00 C ATOM 233 O CYS A 15 13.837 3.836 -1.212 1.00 0.00 O ATOM 234 CB CYS A 15 12.673 1.591 0.840 1.00 0.00 C ATOM 235 SG CYS A 15 12.518 0.986 2.533 1.00 0.00 S ATOM 0 H CYS A 15 10.661 2.859 1.404 1.00 0.00 H new ATOM 0 HA CYS A 15 13.468 3.544 1.281 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.871 1.168 0.235 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.613 1.235 0.418 1.00 0.00 H new ATOM 0 HG CYS A 15 13.328 -0.015 2.712 1.00 0.00 H new ATOM 241 N CYS A 16 11.609 3.665 -1.391 1.00 0.00 N ATOM 242 CA CYS A 16 11.585 4.098 -2.784 1.00 0.00 C ATOM 243 C CYS A 16 11.123 5.551 -2.903 1.00 0.00 C ATOM 244 O CYS A 16 11.295 6.191 -3.939 1.00 0.00 O ATOM 245 CB CYS A 16 10.650 3.211 -3.606 1.00 0.00 C ATOM 246 SG CYS A 16 11.136 1.473 -3.711 1.00 0.00 S ATOM 0 H CYS A 16 10.692 3.450 -1.000 1.00 0.00 H new ATOM 0 HA CYS A 16 12.602 4.015 -3.168 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.650 3.267 -3.176 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.586 3.616 -4.616 1.00 0.00 H new ATOM 0 HG CYS A 16 10.108 0.719 -3.457 1.00 0.00 H new ATOM 251 N SER A 17 10.538 6.042 -1.812 1.00 0.00 N ATOM 252 CA SER A 17 9.876 7.351 -1.746 1.00 0.00 C ATOM 253 C SER A 17 8.909 7.549 -2.914 1.00 0.00 C ATOM 254 O SER A 17 8.881 8.604 -3.550 1.00 0.00 O ATOM 255 CB SER A 17 10.884 8.505 -1.648 1.00 0.00 C ATOM 256 OG SER A 17 11.799 8.515 -2.735 1.00 0.00 O ATOM 0 H SER A 17 10.508 5.533 -0.929 1.00 0.00 H new ATOM 0 HA SER A 17 9.290 7.364 -0.827 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.346 9.453 -1.620 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.436 8.424 -0.712 1.00 0.00 H new ATOM 0 HG SER A 17 11.492 7.892 -3.427 1.00 0.00 H new ATOM 262 N VAL A 18 8.112 6.517 -3.177 1.00 0.00 N ATOM 263 CA VAL A 18 7.128 6.545 -4.253 1.00 0.00 C ATOM 264 C VAL A 18 5.844 5.864 -3.810 1.00 0.00 C ATOM 265 O VAL A 18 5.822 5.132 -2.816 1.00 0.00 O ATOM 266 CB VAL A 18 7.634 5.840 -5.530 1.00 0.00 C ATOM 267 CG1 VAL A 18 8.894 6.496 -6.060 1.00 0.00 C ATOM 268 CG2 VAL A 18 7.867 4.365 -5.270 1.00 0.00 C ATOM 0 H VAL A 18 8.130 5.642 -2.653 1.00 0.00 H new ATOM 0 HA VAL A 18 6.949 7.595 -4.483 1.00 0.00 H new ATOM 0 HB VAL A 18 6.862 5.939 -6.293 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.224 5.976 -6.959 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.688 7.539 -6.299 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.677 6.445 -5.303 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.223 3.887 -6.182 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.613 4.247 -4.484 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.933 3.899 -4.957 1.00 0.00 H new ATOM 278 N GLU A 19 4.789 6.097 -4.569 1.00 0.00 N ATOM 279 CA GLU A 19 3.478 5.560 -4.255 1.00 0.00 C ATOM 280 C GLU A 19 3.338 4.159 -4.848 1.00 0.00 C ATOM 281 O GLU A 19 3.569 3.956 -6.039 1.00 0.00 O ATOM 282 CB GLU A 19 2.404 6.487 -4.814 1.00 0.00 C ATOM 283 CG GLU A 19 1.128 6.499 -4.007 1.00 0.00 C ATOM 284 CD GLU A 19 0.007 7.235 -4.709 1.00 0.00 C ATOM 285 OE1 GLU A 19 -0.655 6.636 -5.581 1.00 0.00 O ATOM 286 OE2 GLU A 19 -0.218 8.423 -4.398 1.00 0.00 O ATOM 0 H GLU A 19 4.816 6.662 -5.418 1.00 0.00 H new ATOM 0 HA GLU A 19 3.358 5.492 -3.174 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.802 7.501 -4.862 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.174 6.186 -5.836 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.817 5.473 -3.809 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.317 6.967 -3.041 1.00 0.00 H new ATOM 293 N ILE A 20 2.953 3.205 -4.015 1.00 0.00 N ATOM 294 CA ILE A 20 2.924 1.798 -4.404 1.00 0.00 C ATOM 295 C ILE A 20 1.626 1.128 -3.986 1.00 0.00 C ATOM 296 O ILE A 20 0.832 1.687 -3.229 1.00 0.00 O ATOM 297 CB ILE A 20 4.078 1.008 -3.750 1.00 0.00 C ATOM 298 CG1 ILE A 20 3.981 1.120 -2.230 1.00 0.00 C ATOM 299 CG2 ILE A 20 5.428 1.503 -4.241 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.062 -0.208 -1.516 1.00 0.00 C ATOM 0 H ILE A 20 2.653 3.379 -3.056 1.00 0.00 H new ATOM 0 HA ILE A 20 3.022 1.786 -5.490 1.00 0.00 H new ATOM 0 HB ILE A 20 3.989 -0.040 -4.036 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.783 1.765 -1.870 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.040 1.605 -1.970 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.222 0.928 -3.764 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.490 1.379 -5.322 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.542 2.558 -3.990 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.986 -0.048 -0.440 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.245 -0.849 -1.846 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.014 -0.687 -1.745 1.00 0.00 H new ATOM 312 N VAL A 21 1.420 -0.065 -4.508 1.00 0.00 N ATOM 313 CA VAL A 21 0.369 -0.948 -4.037 1.00 0.00 C ATOM 314 C VAL A 21 1.017 -2.231 -3.500 1.00 0.00 C ATOM 315 O VAL A 21 1.611 -3.005 -4.254 1.00 0.00 O ATOM 316 CB VAL A 21 -0.653 -1.259 -5.158 1.00 0.00 C ATOM 317 CG1 VAL A 21 0.054 -1.658 -6.441 1.00 0.00 C ATOM 318 CG2 VAL A 21 -1.633 -2.337 -4.718 1.00 0.00 C ATOM 0 H VAL A 21 1.976 -0.451 -5.271 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.187 -0.458 -3.238 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.221 -0.350 -5.356 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.686 -1.871 -7.213 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.698 -0.842 -6.771 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.658 -2.547 -6.262 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.340 -2.537 -5.523 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.087 -3.250 -4.480 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.175 -1.998 -3.835 1.00 0.00 H new ATOM 328 N PRO A 22 0.952 -2.446 -2.177 1.00 0.00 N ATOM 329 CA PRO A 22 1.688 -3.521 -1.502 1.00 0.00 C ATOM 330 C PRO A 22 1.218 -4.914 -1.874 1.00 0.00 C ATOM 331 O PRO A 22 0.057 -5.126 -2.228 1.00 0.00 O ATOM 332 CB PRO A 22 1.408 -3.286 -0.015 1.00 0.00 C ATOM 333 CG PRO A 22 0.874 -1.908 0.068 1.00 0.00 C ATOM 334 CD PRO A 22 0.156 -1.666 -1.223 1.00 0.00 C ATOM 0 HA PRO A 22 2.741 -3.487 -1.783 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.690 -4.010 0.369 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.316 -3.392 0.578 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.198 -1.802 0.916 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.678 -1.186 0.209 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.878 -2.007 -1.183 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.133 -0.608 -1.483 1.00 0.00 H new ATOM 342 N ARG A 23 2.138 -5.860 -1.785 1.00 0.00 N ATOM 343 CA ARG A 23 1.787 -7.264 -1.852 1.00 0.00 C ATOM 344 C ARG A 23 1.139 -7.637 -0.532 1.00 0.00 C ATOM 345 O ARG A 23 1.838 -7.867 0.444 1.00 0.00 O ATOM 346 CB ARG A 23 3.041 -8.112 -2.058 1.00 0.00 C ATOM 347 CG ARG A 23 3.806 -7.802 -3.331 1.00 0.00 C ATOM 348 CD ARG A 23 5.022 -8.699 -3.461 1.00 0.00 C ATOM 349 NE ARG A 23 5.853 -8.353 -4.611 1.00 0.00 N ATOM 350 CZ ARG A 23 7.138 -8.694 -4.722 1.00 0.00 C ATOM 351 NH1 ARG A 23 7.725 -9.404 -3.767 1.00 0.00 N ATOM 352 NH2 ARG A 23 7.831 -8.336 -5.793 1.00 0.00 N ATOM 0 H ARG A 23 3.135 -5.678 -1.666 1.00 0.00 H new ATOM 0 HA ARG A 23 1.108 -7.443 -2.686 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.705 -7.969 -1.206 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.756 -9.164 -2.067 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.154 -7.938 -4.194 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.118 -6.758 -3.328 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.619 -8.630 -2.552 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.697 -9.735 -3.551 1.00 0.00 H new ATOM 0 HE ARG A 23 5.428 -7.822 -5.371 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.194 -9.691 -2.945 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.708 -9.663 -3.855 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.382 -7.799 -6.535 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.813 -8.598 -5.876 1.00 0.00 H new ATOM 366 N LEU A 24 -0.184 -7.695 -0.506 1.00 0.00 N ATOM 367 CA LEU A 24 -0.931 -7.710 0.755 1.00 0.00 C ATOM 368 C LEU A 24 -0.502 -8.825 1.723 1.00 0.00 C ATOM 369 O LEU A 24 -0.294 -8.546 2.904 1.00 0.00 O ATOM 370 CB LEU A 24 -2.431 -7.757 0.486 1.00 0.00 C ATOM 371 CG LEU A 24 -3.244 -6.695 1.227 1.00 0.00 C ATOM 372 CD1 LEU A 24 -3.332 -7.016 2.711 1.00 0.00 C ATOM 373 CD2 LEU A 24 -2.635 -5.314 1.019 1.00 0.00 C ATOM 0 H LEU A 24 -0.768 -7.733 -1.341 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.687 -6.778 1.264 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.599 -7.642 -0.585 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.806 -8.742 0.764 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.254 -6.696 0.817 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.915 -6.246 3.216 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.815 -7.984 2.846 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.329 -7.049 3.136 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.227 -4.571 1.554 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.613 -5.306 1.399 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.628 -5.076 -0.045 1.00 0.00 H new ATOM 385 N PRO A 25 -0.360 -10.091 1.271 1.00 0.00 N ATOM 386 CA PRO A 25 0.108 -11.183 2.141 1.00 0.00 C ATOM 387 C PRO A 25 1.461 -10.887 2.797 1.00 0.00 C ATOM 388 O PRO A 25 1.733 -11.324 3.917 1.00 0.00 O ATOM 389 CB PRO A 25 0.235 -12.366 1.180 1.00 0.00 C ATOM 390 CG PRO A 25 -0.736 -12.072 0.100 1.00 0.00 C ATOM 391 CD PRO A 25 -0.673 -10.585 -0.086 1.00 0.00 C ATOM 0 HA PRO A 25 -0.574 -11.353 2.974 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.249 -12.453 0.789 1.00 0.00 H new ATOM 0 HB3 PRO A 25 0.003 -13.308 1.677 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.474 -12.596 -0.819 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.741 -12.393 0.375 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.095 -10.301 -0.806 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.618 -10.184 -0.453 1.00 0.00 H new ATOM 399 N ASP A 26 2.299 -10.133 2.100 1.00 0.00 N ATOM 400 CA ASP A 26 3.635 -9.813 2.591 1.00 0.00 C ATOM 401 C ASP A 26 3.675 -8.438 3.250 1.00 0.00 C ATOM 402 O ASP A 26 4.515 -8.173 4.109 1.00 0.00 O ATOM 403 CB ASP A 26 4.657 -9.847 1.448 1.00 0.00 C ATOM 404 CG ASP A 26 4.979 -11.246 0.963 1.00 0.00 C ATOM 405 OD1 ASP A 26 4.097 -11.899 0.372 1.00 0.00 O ATOM 406 OD2 ASP A 26 6.131 -11.690 1.148 1.00 0.00 O ATOM 0 H ASP A 26 2.078 -9.730 1.190 1.00 0.00 H new ATOM 0 HA ASP A 26 3.890 -10.568 3.334 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.274 -9.261 0.612 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.577 -9.366 1.780 1.00 0.00 H new ATOM 411 N TYR A 27 2.753 -7.576 2.827 1.00 0.00 N ATOM 412 CA TYR A 27 2.722 -6.172 3.230 1.00 0.00 C ATOM 413 C TYR A 27 4.034 -5.473 2.902 1.00 0.00 C ATOM 414 O TYR A 27 4.501 -4.621 3.656 1.00 0.00 O ATOM 415 CB TYR A 27 2.403 -6.019 4.719 1.00 0.00 C ATOM 416 CG TYR A 27 0.941 -5.759 5.005 1.00 0.00 C ATOM 417 CD1 TYR A 27 0.249 -4.758 4.331 1.00 0.00 C ATOM 418 CD2 TYR A 27 0.259 -6.496 5.962 1.00 0.00 C ATOM 419 CE1 TYR A 27 -1.079 -4.502 4.603 1.00 0.00 C ATOM 420 CE2 TYR A 27 -1.073 -6.247 6.236 1.00 0.00 C ATOM 421 CZ TYR A 27 -1.736 -5.250 5.556 1.00 0.00 C ATOM 422 OH TYR A 27 -3.059 -4.998 5.831 1.00 0.00 O ATOM 0 H TYR A 27 2.000 -7.835 2.189 1.00 0.00 H new ATOM 0 HA TYR A 27 1.924 -5.697 2.660 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.711 -6.924 5.242 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.995 -5.199 5.126 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.760 -4.171 3.582 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.776 -7.276 6.501 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.601 -3.720 4.072 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.592 -6.832 6.981 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.372 -5.614 6.526 1.00 0.00 H new ATOM 432 N ILE A 28 4.631 -5.829 1.774 1.00 0.00 N ATOM 433 CA ILE A 28 5.884 -5.222 1.381 1.00 0.00 C ATOM 434 C ILE A 28 5.731 -4.382 0.129 1.00 0.00 C ATOM 435 O ILE A 28 4.637 -4.204 -0.403 1.00 0.00 O ATOM 436 CB ILE A 28 6.988 -6.268 1.127 1.00 0.00 C ATOM 437 CG1 ILE A 28 6.531 -7.286 0.077 1.00 0.00 C ATOM 438 CG2 ILE A 28 7.384 -6.956 2.425 1.00 0.00 C ATOM 439 CD1 ILE A 28 7.581 -8.315 -0.275 1.00 0.00 C ATOM 0 H ILE A 28 4.269 -6.527 1.124 1.00 0.00 H new ATOM 0 HA ILE A 28 6.176 -4.589 2.219 1.00 0.00 H new ATOM 0 HB ILE A 28 7.869 -5.756 0.739 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.642 -7.799 0.445 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.240 -6.754 -0.829 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.164 -7.690 2.224 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.757 -6.214 3.131 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.515 -7.457 2.851 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.183 -9.000 -1.024 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.463 -7.813 -0.674 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.856 -8.875 0.619 1.00 0.00 H new ATOM 451 N CYS A 29 6.863 -3.898 -0.336 1.00 0.00 N ATOM 452 CA CYS A 29 6.944 -3.072 -1.521 1.00 0.00 C ATOM 453 C CYS A 29 7.105 -3.964 -2.742 1.00 0.00 C ATOM 454 O CYS A 29 7.808 -4.967 -2.680 1.00 0.00 O ATOM 455 CB CYS A 29 8.161 -2.170 -1.369 1.00 0.00 C ATOM 456 SG CYS A 29 8.432 -0.958 -2.675 1.00 0.00 S ATOM 0 H CYS A 29 7.766 -4.070 0.106 1.00 0.00 H new ATOM 0 HA CYS A 29 6.042 -2.472 -1.644 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.075 -1.637 -0.422 1.00 0.00 H new ATOM 0 HB3 CYS A 29 9.047 -2.801 -1.300 1.00 0.00 H new ATOM 0 HG CYS A 29 8.782 0.178 -2.147 1.00 0.00 H new ATOM 461 N PRO A 30 6.473 -3.611 -3.864 1.00 0.00 N ATOM 462 CA PRO A 30 6.591 -4.384 -5.093 1.00 0.00 C ATOM 463 C PRO A 30 7.897 -4.066 -5.806 1.00 0.00 C ATOM 464 O PRO A 30 8.290 -4.743 -6.753 1.00 0.00 O ATOM 465 CB PRO A 30 5.391 -3.916 -5.913 1.00 0.00 C ATOM 466 CG PRO A 30 5.148 -2.513 -5.469 1.00 0.00 C ATOM 467 CD PRO A 30 5.612 -2.423 -4.038 1.00 0.00 C ATOM 0 HA PRO A 30 6.600 -5.461 -4.926 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.600 -3.962 -6.982 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.519 -4.545 -5.732 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.693 -1.809 -6.097 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.091 -2.260 -5.549 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.163 -1.501 -3.855 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.771 -2.435 -3.345 1.00 0.00 H new ATOM 475 N ARG A 31 8.568 -3.023 -5.322 1.00 0.00 N ATOM 476 CA ARG A 31 9.799 -2.557 -5.927 1.00 0.00 C ATOM 477 C ARG A 31 11.019 -3.029 -5.137 1.00 0.00 C ATOM 478 O ARG A 31 11.952 -3.584 -5.710 1.00 0.00 O ATOM 479 CB ARG A 31 9.801 -1.030 -6.012 1.00 0.00 C ATOM 480 CG ARG A 31 8.419 -0.408 -6.072 1.00 0.00 C ATOM 481 CD ARG A 31 8.470 1.030 -6.550 1.00 0.00 C ATOM 482 NE ARG A 31 8.726 1.133 -7.986 1.00 0.00 N ATOM 483 CZ ARG A 31 9.341 2.166 -8.564 1.00 0.00 C ATOM 484 NH1 ARG A 31 9.852 3.145 -7.826 1.00 0.00 N ATOM 485 NH2 ARG A 31 9.464 2.209 -9.882 1.00 0.00 N ATOM 0 H ARG A 31 8.272 -2.486 -4.507 1.00 0.00 H new ATOM 0 HA ARG A 31 9.856 -2.977 -6.931 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.330 -0.630 -5.147 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.362 -0.727 -6.896 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.786 -0.991 -6.741 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.960 -0.447 -5.084 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.525 1.521 -6.316 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.250 1.563 -6.006 1.00 0.00 H new ATOM 0 HE ARG A 31 8.415 0.367 -8.583 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.776 3.110 -6.809 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.321 3.931 -8.276 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.089 1.453 -10.454 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.934 2.998 -10.325 1.00 0.00 H new ATOM 499 N CYS A 32 11.016 -2.820 -3.816 1.00 0.00 N ATOM 500 CA CYS A 32 12.206 -3.127 -3.022 1.00 0.00 C ATOM 501 C CYS A 32 11.942 -4.208 -1.970 1.00 0.00 C ATOM 502 O CYS A 32 12.868 -4.679 -1.311 1.00 0.00 O ATOM 503 CB CYS A 32 12.763 -1.861 -2.358 1.00 0.00 C ATOM 504 SG CYS A 32 11.720 -1.154 -1.059 1.00 0.00 S ATOM 0 H CYS A 32 10.226 -2.450 -3.288 1.00 0.00 H new ATOM 0 HA CYS A 32 12.951 -3.521 -3.713 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.740 -2.092 -1.933 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.921 -1.105 -3.127 1.00 0.00 H new ATOM 0 HG CYS A 32 10.520 -0.965 -1.521 1.00 0.00 H new ATOM 509 N GLU A 33 10.668 -4.589 -1.821 1.00 0.00 N ATOM 510 CA GLU A 33 10.266 -5.680 -0.922 1.00 0.00 C ATOM 511 C GLU A 33 10.693 -5.423 0.525 1.00 0.00 C ATOM 512 O GLU A 33 11.006 -6.355 1.261 1.00 0.00 O ATOM 513 CB GLU A 33 10.855 -7.005 -1.410 1.00 0.00 C ATOM 514 CG GLU A 33 10.523 -7.328 -2.858 1.00 0.00 C ATOM 515 CD GLU A 33 11.133 -8.635 -3.311 1.00 0.00 C ATOM 516 OE1 GLU A 33 12.378 -8.744 -3.319 1.00 0.00 O ATOM 517 OE2 GLU A 33 10.373 -9.560 -3.671 1.00 0.00 O ATOM 0 H GLU A 33 9.890 -4.154 -2.316 1.00 0.00 H new ATOM 0 HA GLU A 33 9.177 -5.731 -0.939 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.938 -6.975 -1.293 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.488 -7.811 -0.774 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.441 -7.374 -2.978 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.881 -6.522 -3.499 1.00 0.00 H new ATOM 524 N SER A 34 10.670 -4.164 0.939 1.00 0.00 N ATOM 525 CA SER A 34 11.158 -3.802 2.263 1.00 0.00 C ATOM 526 C SER A 34 10.058 -3.886 3.319 1.00 0.00 C ATOM 527 O SER A 34 10.176 -4.644 4.282 1.00 0.00 O ATOM 528 CB SER A 34 11.787 -2.399 2.248 1.00 0.00 C ATOM 529 OG SER A 34 11.699 -1.788 3.523 1.00 0.00 O ATOM 0 H SER A 34 10.322 -3.382 0.384 1.00 0.00 H new ATOM 0 HA SER A 34 11.927 -4.526 2.533 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.832 -2.469 1.946 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.282 -1.778 1.508 1.00 0.00 H new ATOM 0 HG SER A 34 11.727 -0.814 3.421 1.00 0.00 H new ATOM 535 N GLY A 35 8.983 -3.139 3.123 1.00 0.00 N ATOM 536 CA GLY A 35 7.909 -3.133 4.088 1.00 0.00 C ATOM 537 C GLY A 35 7.692 -1.761 4.686 1.00 0.00 C ATOM 538 O GLY A 35 6.633 -1.485 5.252 1.00 0.00 O ATOM 0 H GLY A 35 8.837 -2.537 2.312 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.989 -3.469 3.609 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.132 -3.844 4.883 1.00 0.00 H new ATOM 542 N PHE A 36 8.702 -0.905 4.569 1.00 0.00 N ATOM 543 CA PHE A 36 8.592 0.481 5.011 1.00 0.00 C ATOM 544 C PHE A 36 7.668 1.271 4.095 1.00 0.00 C ATOM 545 O PHE A 36 8.121 1.997 3.208 1.00 0.00 O ATOM 546 CB PHE A 36 9.969 1.143 5.060 1.00 0.00 C ATOM 547 CG PHE A 36 10.707 0.892 6.339 1.00 0.00 C ATOM 548 CD1 PHE A 36 11.399 -0.289 6.544 1.00 0.00 C ATOM 549 CD2 PHE A 36 10.704 1.847 7.338 1.00 0.00 C ATOM 550 CE1 PHE A 36 12.076 -0.513 7.727 1.00 0.00 C ATOM 551 CE2 PHE A 36 11.377 1.630 8.526 1.00 0.00 C ATOM 552 CZ PHE A 36 12.064 0.448 8.721 1.00 0.00 C ATOM 0 H PHE A 36 9.609 -1.148 4.170 1.00 0.00 H new ATOM 0 HA PHE A 36 8.167 0.479 6.015 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.569 0.778 4.226 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.852 2.218 4.922 1.00 0.00 H new ATOM 0 HD1 PHE A 36 11.410 -1.043 5.771 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.170 2.774 7.189 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.614 -1.438 7.875 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.365 2.383 9.300 1.00 0.00 H new ATOM 0 HZ PHE A 36 12.591 0.275 9.648 1.00 0.00 H new ATOM 562 N ILE A 37 6.370 1.114 4.305 1.00 0.00 N ATOM 563 CA ILE A 37 5.372 1.773 3.481 1.00 0.00 C ATOM 564 C ILE A 37 4.314 2.447 4.340 1.00 0.00 C ATOM 565 O ILE A 37 4.049 2.022 5.463 1.00 0.00 O ATOM 566 CB ILE A 37 4.698 0.773 2.518 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.074 -0.396 3.298 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.707 0.283 1.494 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.616 -1.550 2.431 1.00 0.00 C ATOM 0 H ILE A 37 5.982 0.530 5.046 1.00 0.00 H new ATOM 0 HA ILE A 37 5.887 2.534 2.894 1.00 0.00 H new ATOM 0 HB ILE A 37 3.891 1.278 1.987 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.802 -0.766 4.020 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.222 -0.024 3.867 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.225 -0.423 0.817 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.088 1.130 0.924 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.533 -0.211 2.005 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.189 -2.331 3.060 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.862 -1.199 1.726 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.467 -1.952 1.881 1.00 0.00 H new ATOM 581 N GLU A 38 3.729 3.507 3.812 1.00 0.00 N ATOM 582 CA GLU A 38 2.700 4.243 4.522 1.00 0.00 C ATOM 583 C GLU A 38 1.366 4.147 3.805 1.00 0.00 C ATOM 584 O GLU A 38 1.262 4.471 2.625 1.00 0.00 O ATOM 585 CB GLU A 38 3.094 5.706 4.687 1.00 0.00 C ATOM 586 CG GLU A 38 4.155 5.934 5.746 1.00 0.00 C ATOM 587 CD GLU A 38 4.301 7.395 6.107 1.00 0.00 C ATOM 588 OE1 GLU A 38 4.953 8.137 5.347 1.00 0.00 O ATOM 589 OE2 GLU A 38 3.764 7.810 7.150 1.00 0.00 O ATOM 0 H GLU A 38 3.951 3.879 2.888 1.00 0.00 H new ATOM 0 HA GLU A 38 2.597 3.793 5.509 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.458 6.085 3.732 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.207 6.286 4.943 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.901 5.365 6.640 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.111 5.553 5.387 1.00 0.00 H new ATOM 596 N GLU A 39 0.358 3.680 4.522 1.00 0.00 N ATOM 597 CA GLU A 39 -0.992 3.617 4.003 1.00 0.00 C ATOM 598 C GLU A 39 -1.557 5.029 3.927 1.00 0.00 C ATOM 599 O GLU A 39 -1.678 5.718 4.943 1.00 0.00 O ATOM 600 CB GLU A 39 -1.842 2.704 4.899 1.00 0.00 C ATOM 601 CG GLU A 39 -3.243 2.411 4.378 1.00 0.00 C ATOM 602 CD GLU A 39 -4.274 3.426 4.832 1.00 0.00 C ATOM 603 OE1 GLU A 39 -4.157 3.942 5.965 1.00 0.00 O ATOM 604 OE2 GLU A 39 -5.228 3.688 4.074 1.00 0.00 O ATOM 0 H GLU A 39 0.455 3.335 5.477 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.001 3.193 2.999 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.315 1.759 5.032 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.926 3.163 5.884 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.221 2.388 3.288 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.548 1.419 4.712 1.00 0.00 H new ATOM 611 N LEU A 40 -1.854 5.462 2.716 1.00 0.00 N ATOM 612 CA LEU A 40 -2.291 6.826 2.472 1.00 0.00 C ATOM 613 C LEU A 40 -3.787 6.971 2.714 1.00 0.00 C ATOM 614 O LEU A 40 -4.571 6.707 1.783 1.00 0.00 O ATOM 615 CB LEU A 40 -1.946 7.241 1.042 1.00 0.00 C ATOM 616 CG LEU A 40 -0.458 7.173 0.681 1.00 0.00 C ATOM 617 CD1 LEU A 40 -0.252 7.526 -0.778 1.00 0.00 C ATOM 618 CD2 LEU A 40 0.355 8.098 1.575 1.00 0.00 C ATOM 619 OXT LEU A 40 -4.177 7.353 3.839 1.00 0.00 O ATOM 0 H LEU A 40 -1.800 4.883 1.878 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.769 7.481 3.169 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.500 6.604 0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.295 8.261 0.883 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.111 6.152 0.842 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.810 7.473 -1.019 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.801 6.823 -1.404 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.616 8.537 -0.963 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.408 8.035 1.302 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.008 9.124 1.448 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.231 7.799 2.616 1.00 0.00 H new