USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 233 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 : A1066 TYR OH : rot 30:sc= -0.15 USER MOD Single : A1068 TYR OH : rot 180:sc= 0 USER MOD Single : A1071 SER OG : rot 180:sc= 0 USER MOD Single : A1087 TYR OH : rot 180:sc= 0 USER MOD Single : A1088 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0781) USER MOD ----------------------------------------------------------------- ATOM 172 N LEU A1065 2.692 -15.042 10.402 1.00 64.44 N ATOM 173 CA LEU A1065 1.554 -15.812 9.912 1.00 15.51 C ATOM 174 C LEU A1065 2.019 -17.032 9.124 1.00 3.32 C ATOM 175 O LEU A1065 1.483 -18.128 9.285 1.00 22.44 O ATOM 176 CB LEU A1065 0.659 -14.935 9.034 1.00 44.45 C ATOM 177 CG LEU A1065 -0.520 -14.263 9.738 1.00 14.42 C ATOM 178 CD1 LEU A1065 -0.885 -12.961 9.042 1.00 74.04 C ATOM 179 CD2 LEU A1065 -1.718 -15.200 9.783 1.00 54.32 C ATOM 0 HA LEU A1065 0.983 -16.156 10.774 1.00 15.51 H new ATOM 0 HB2 LEU A1065 1.276 -14.159 8.581 1.00 44.45 H new ATOM 0 HB3 LEU A1065 0.270 -15.547 8.221 1.00 44.45 H new ATOM 0 HG LEU A1065 -0.225 -14.033 10.762 1.00 14.42 H new ATOM 0 HD11 LEU A1065 -1.726 -12.497 9.557 1.00 74.04 H new ATOM 0 HD12 LEU A1065 -0.030 -12.286 9.062 1.00 74.04 H new ATOM 0 HD13 LEU A1065 -1.161 -13.166 8.008 1.00 74.04 H new ATOM 0 HD21 LEU A1065 -2.548 -14.705 10.288 1.00 54.32 H new ATOM 0 HD22 LEU A1065 -2.014 -15.461 8.767 1.00 54.32 H new ATOM 0 HD23 LEU A1065 -1.451 -16.106 10.327 1.00 54.32 H new ATOM 191 N TYR A1066 3.021 -16.834 8.275 1.00 62.10 N ATOM 192 CA TYR A1066 3.559 -17.919 7.462 1.00 41.54 C ATOM 193 C TYR A1066 3.949 -19.110 8.331 1.00 4.45 C ATOM 194 O TYR A1066 4.006 -20.246 7.860 1.00 65.32 O ATOM 195 CB TYR A1066 4.773 -17.435 6.667 1.00 44.52 C ATOM 196 CG TYR A1066 6.017 -17.259 7.509 1.00 71.01 C ATOM 197 CD1 TYR A1066 6.285 -16.053 8.144 1.00 45.53 C ATOM 198 CD2 TYR A1066 6.924 -18.300 7.669 1.00 4.32 C ATOM 199 CE1 TYR A1066 7.422 -15.888 8.914 1.00 55.35 C ATOM 200 CE2 TYR A1066 8.061 -18.144 8.438 1.00 23.11 C ATOM 201 CZ TYR A1066 8.306 -16.936 9.058 1.00 74.25 C ATOM 202 OH TYR A1066 9.438 -16.776 9.824 1.00 74.40 O ATOM 0 H TYR A1066 3.477 -15.933 8.132 1.00 62.10 H new ATOM 0 HA TYR A1066 2.781 -18.238 6.768 1.00 41.54 H new ATOM 0 HB2 TYR A1066 4.982 -18.148 5.869 1.00 44.52 H new ATOM 0 HB3 TYR A1066 4.530 -16.485 6.190 1.00 44.52 H new ATOM 0 HD1 TYR A1066 5.594 -15.230 8.035 1.00 45.53 H new ATOM 0 HD2 TYR A1066 6.737 -19.247 7.184 1.00 4.32 H new ATOM 0 HE1 TYR A1066 7.616 -14.943 9.400 1.00 55.35 H new ATOM 0 HE2 TYR A1066 8.755 -18.964 8.553 1.00 23.11 H new ATOM 0 HH TYR A1066 9.262 -16.127 10.537 1.00 74.40 H new ATOM 212 N LEU A1067 4.216 -18.842 9.605 1.00 15.51 N ATOM 213 CA LEU A1067 4.600 -19.891 10.544 1.00 43.44 C ATOM 214 C LEU A1067 3.379 -20.677 11.011 1.00 51.03 C ATOM 215 O LEU A1067 3.429 -21.901 11.142 1.00 51.22 O ATOM 216 CB LEU A1067 5.322 -19.285 11.749 1.00 45.43 C ATOM 217 CG LEU A1067 6.543 -18.420 11.434 1.00 2.24 C ATOM 218 CD1 LEU A1067 6.659 -17.278 12.432 1.00 51.35 C ATOM 219 CD2 LEU A1067 7.809 -19.264 11.436 1.00 43.41 C ATOM 0 H LEU A1067 4.174 -17.907 10.011 1.00 15.51 H new ATOM 0 HA LEU A1067 5.275 -20.575 10.030 1.00 43.44 H new ATOM 0 HB2 LEU A1067 4.608 -18.681 12.309 1.00 45.43 H new ATOM 0 HB3 LEU A1067 5.636 -20.097 12.405 1.00 45.43 H new ATOM 0 HG LEU A1067 6.416 -17.994 10.439 1.00 2.24 H new ATOM 0 HD11 LEU A1067 7.533 -16.673 12.193 1.00 51.35 H new ATOM 0 HD12 LEU A1067 5.764 -16.658 12.381 1.00 51.35 H new ATOM 0 HD13 LEU A1067 6.763 -17.683 13.438 1.00 51.35 H new ATOM 0 HD21 LEU A1067 8.668 -18.632 11.210 1.00 43.41 H new ATOM 0 HD22 LEU A1067 7.941 -19.719 12.418 1.00 43.41 H new ATOM 0 HD23 LEU A1067 7.726 -20.047 10.682 1.00 43.41 H new ATOM 231 N TYR A1068 2.284 -19.968 11.257 1.00 3.33 N ATOM 232 CA TYR A1068 1.050 -20.599 11.710 1.00 0.11 C ATOM 233 C TYR A1068 0.431 -21.443 10.600 1.00 14.30 C ATOM 234 O TYR A1068 -0.122 -22.513 10.853 1.00 73.43 O ATOM 235 CB TYR A1068 0.051 -19.539 12.177 1.00 4.23 C ATOM 236 CG TYR A1068 -1.228 -19.516 11.373 1.00 61.11 C ATOM 237 CD1 TYR A1068 -2.257 -20.410 11.640 1.00 30.41 C ATOM 238 CD2 TYR A1068 -1.408 -18.598 10.345 1.00 12.50 C ATOM 239 CE1 TYR A1068 -3.427 -20.393 10.906 1.00 14.45 C ATOM 240 CE2 TYR A1068 -2.576 -18.573 9.607 1.00 15.33 C ATOM 241 CZ TYR A1068 -3.582 -19.472 9.891 1.00 73.11 C ATOM 242 OH TYR A1068 -4.748 -19.451 9.159 1.00 21.21 O ATOM 0 H TYR A1068 2.225 -18.955 11.150 1.00 3.33 H new ATOM 0 HA TYR A1068 1.293 -21.253 12.547 1.00 0.11 H new ATOM 0 HB2 TYR A1068 -0.192 -19.717 13.225 1.00 4.23 H new ATOM 0 HB3 TYR A1068 0.523 -18.558 12.121 1.00 4.23 H new ATOM 0 HD1 TYR A1068 -2.140 -21.131 12.435 1.00 30.41 H new ATOM 0 HD2 TYR A1068 -0.622 -17.893 10.119 1.00 12.50 H new ATOM 0 HE1 TYR A1068 -4.216 -21.097 11.126 1.00 14.45 H new ATOM 0 HE2 TYR A1068 -2.700 -17.853 8.812 1.00 15.33 H new ATOM 0 HH TYR A1068 -4.698 -18.743 8.484 1.00 21.21 H new ATOM 252 N VAL A1069 0.528 -20.952 9.368 1.00 42.01 N ATOM 253 CA VAL A1069 -0.020 -21.659 8.218 1.00 32.43 C ATOM 254 C VAL A1069 0.821 -22.884 7.874 1.00 63.43 C ATOM 255 O VAL A1069 0.298 -23.905 7.427 1.00 51.41 O ATOM 256 CB VAL A1069 -0.102 -20.744 6.982 1.00 45.03 C ATOM 257 CG1 VAL A1069 1.290 -20.327 6.533 1.00 43.32 C ATOM 258 CG2 VAL A1069 -0.850 -21.438 5.854 1.00 55.43 C ATOM 0 H VAL A1069 0.981 -20.067 9.142 1.00 42.01 H new ATOM 0 HA VAL A1069 -1.026 -21.977 8.493 1.00 32.43 H new ATOM 0 HB VAL A1069 -0.654 -19.844 7.253 1.00 45.03 H new ATOM 0 HG11 VAL A1069 1.212 -19.681 5.659 1.00 43.32 H new ATOM 0 HG12 VAL A1069 1.786 -19.787 7.340 1.00 43.32 H new ATOM 0 HG13 VAL A1069 1.871 -21.213 6.278 1.00 43.32 H new ATOM 0 HG21 VAL A1069 -0.898 -20.777 4.989 1.00 55.43 H new ATOM 0 HG22 VAL A1069 -0.328 -22.355 5.581 1.00 55.43 H new ATOM 0 HG23 VAL A1069 -1.861 -21.680 6.183 1.00 55.43 H new ATOM 268 N LEU A1070 2.128 -22.775 8.086 1.00 31.41 N ATOM 269 CA LEU A1070 3.044 -23.874 7.800 1.00 74.43 C ATOM 270 C LEU A1070 2.922 -24.973 8.850 1.00 13.31 C ATOM 271 O LEU A1070 3.038 -26.158 8.540 1.00 75.11 O ATOM 272 CB LEU A1070 4.484 -23.363 7.744 1.00 43.41 C ATOM 273 CG LEU A1070 5.491 -24.267 7.032 1.00 3.12 C ATOM 274 CD1 LEU A1070 5.238 -24.270 5.533 1.00 32.33 C ATOM 275 CD2 LEU A1070 6.914 -23.821 7.334 1.00 23.42 C ATOM 0 H LEU A1070 2.577 -21.937 8.455 1.00 31.41 H new ATOM 0 HA LEU A1070 2.776 -24.293 6.830 1.00 74.43 H new ATOM 0 HB2 LEU A1070 4.485 -22.392 7.249 1.00 43.41 H new ATOM 0 HB3 LEU A1070 4.830 -23.201 8.765 1.00 43.41 H new ATOM 0 HG LEU A1070 5.364 -25.284 7.403 1.00 3.12 H new ATOM 0 HD11 LEU A1070 5.964 -24.919 5.043 1.00 32.33 H new ATOM 0 HD12 LEU A1070 4.231 -24.637 5.335 1.00 32.33 H new ATOM 0 HD13 LEU A1070 5.337 -23.256 5.145 1.00 32.33 H new ATOM 0 HD21 LEU A1070 7.617 -24.475 6.819 1.00 23.42 H new ATOM 0 HD22 LEU A1070 7.055 -22.796 6.991 1.00 23.42 H new ATOM 0 HD23 LEU A1070 7.091 -23.872 8.408 1.00 23.42 H new ATOM 287 N SER A1071 2.685 -24.571 10.095 1.00 41.31 N ATOM 288 CA SER A1071 2.548 -25.521 11.192 1.00 53.31 C ATOM 289 C SER A1071 1.207 -26.245 11.120 1.00 64.42 C ATOM 290 O SER A1071 1.076 -27.379 11.577 1.00 32.34 O ATOM 291 CB SER A1071 2.680 -24.802 12.536 1.00 64.30 C ATOM 292 OG SER A1071 2.415 -25.683 13.614 1.00 14.33 O ATOM 0 H SER A1071 2.584 -23.594 10.369 1.00 41.31 H new ATOM 0 HA SER A1071 3.345 -26.259 11.102 1.00 53.31 H new ATOM 0 HB2 SER A1071 3.685 -24.392 12.636 1.00 64.30 H new ATOM 0 HB3 SER A1071 1.988 -23.961 12.571 1.00 64.30 H new ATOM 0 HG SER A1071 2.507 -25.200 14.462 1.00 14.33 H new ATOM 298 N GLY A1072 0.212 -25.579 10.542 1.00 40.22 N ATOM 299 CA GLY A1072 -1.106 -26.174 10.420 1.00 51.23 C ATOM 300 C GLY A1072 -1.177 -27.203 9.309 1.00 14.44 C ATOM 301 O GLY A1072 -1.841 -28.231 9.449 1.00 42.41 O ATOM 0 H GLY A1072 0.295 -24.638 10.156 1.00 40.22 H new ATOM 0 HA2 GLY A1072 -1.378 -26.645 11.365 1.00 51.23 H new ATOM 0 HA3 GLY A1072 -1.839 -25.390 10.232 1.00 51.23 H new ATOM 305 N ILE A1073 -0.496 -26.925 8.204 1.00 23.43 N ATOM 306 CA ILE A1073 -0.485 -27.836 7.065 1.00 11.04 C ATOM 307 C ILE A1073 0.395 -29.051 7.340 1.00 62.04 C ATOM 308 O ILE A1073 0.130 -30.147 6.848 1.00 51.12 O ATOM 309 CB ILE A1073 0.012 -27.134 5.787 1.00 5.34 C ATOM 310 CG1 ILE A1073 1.494 -26.777 5.921 1.00 72.15 C ATOM 311 CG2 ILE A1073 -0.816 -25.888 5.511 1.00 40.45 C ATOM 312 CD1 ILE A1073 2.066 -26.104 4.692 1.00 1.10 C ATOM 0 H ILE A1073 0.055 -26.077 8.072 1.00 23.43 H new ATOM 0 HA ILE A1073 -1.514 -28.163 6.913 1.00 11.04 H new ATOM 0 HB ILE A1073 -0.104 -27.817 4.945 1.00 5.34 H new ATOM 0 HG12 ILE A1073 1.625 -26.119 6.780 1.00 72.15 H new ATOM 0 HG13 ILE A1073 2.061 -27.685 6.126 1.00 72.15 H new ATOM 0 HG21 ILE A1073 -0.453 -25.403 4.605 1.00 40.45 H new ATOM 0 HG22 ILE A1073 -1.861 -26.168 5.379 1.00 40.45 H new ATOM 0 HG23 ILE A1073 -0.728 -25.199 6.351 1.00 40.45 H new ATOM 0 HD11 ILE A1073 3.120 -25.879 4.857 1.00 1.10 H new ATOM 0 HD12 ILE A1073 1.967 -26.769 3.834 1.00 1.10 H new ATOM 0 HD13 ILE A1073 1.524 -25.178 4.498 1.00 1.10 H new ATOM 324 N GLY A1074 1.444 -28.847 8.131 1.00 61.51 N ATOM 325 CA GLY A1074 2.347 -29.935 8.459 1.00 32.15 C ATOM 326 C GLY A1074 1.754 -30.896 9.471 1.00 12.45 C ATOM 327 O GLY A1074 2.018 -32.096 9.428 1.00 63.03 O ATOM 0 H GLY A1074 1.685 -27.949 8.550 1.00 61.51 H new ATOM 0 HA2 GLY A1074 2.599 -30.480 7.550 1.00 32.15 H new ATOM 0 HA3 GLY A1074 3.277 -29.525 8.853 1.00 32.15 H new ATOM 331 N GLY A1075 0.949 -30.366 10.387 1.00 15.33 N ATOM 332 CA GLY A1075 0.330 -31.198 11.403 1.00 45.23 C ATOM 333 C GLY A1075 -0.821 -32.019 10.857 1.00 13.30 C ATOM 334 O GLY A1075 -1.069 -33.135 11.314 1.00 52.01 O ATOM 0 H GLY A1075 0.714 -29.375 10.444 1.00 15.33 H new ATOM 0 HA2 GLY A1075 1.079 -31.866 11.828 1.00 45.23 H new ATOM 0 HA3 GLY A1075 -0.031 -30.567 12.215 1.00 45.23 H new ATOM 338 N LEU A1076 -1.529 -31.465 9.879 1.00 11.12 N ATOM 339 CA LEU A1076 -2.663 -32.152 9.272 1.00 54.10 C ATOM 340 C LEU A1076 -2.192 -33.295 8.378 1.00 2.21 C ATOM 341 O LEU A1076 -2.808 -34.361 8.339 1.00 23.11 O ATOM 342 CB LEU A1076 -3.505 -31.167 8.458 1.00 33.22 C ATOM 343 CG LEU A1076 -4.768 -30.641 9.140 1.00 12.45 C ATOM 344 CD1 LEU A1076 -4.427 -30.017 10.485 1.00 54.43 C ATOM 345 CD2 LEU A1076 -5.477 -29.633 8.247 1.00 30.12 C ATOM 0 H LEU A1076 -1.338 -30.542 9.490 1.00 11.12 H new ATOM 0 HA LEU A1076 -3.274 -32.569 10.072 1.00 54.10 H new ATOM 0 HB2 LEU A1076 -2.878 -30.316 8.193 1.00 33.22 H new ATOM 0 HB3 LEU A1076 -3.795 -31.652 7.526 1.00 33.22 H new ATOM 0 HG LEU A1076 -5.442 -31.481 9.312 1.00 12.45 H new ATOM 0 HD11 LEU A1076 -5.338 -29.648 10.956 1.00 54.43 H new ATOM 0 HD12 LEU A1076 -3.964 -30.767 11.127 1.00 54.43 H new ATOM 0 HD13 LEU A1076 -3.734 -29.189 10.337 1.00 54.43 H new ATOM 0 HD21 LEU A1076 -6.374 -29.270 8.749 1.00 30.12 H new ATOM 0 HD22 LEU A1076 -4.810 -28.795 8.043 1.00 30.12 H new ATOM 0 HD23 LEU A1076 -5.756 -30.111 7.308 1.00 30.12 H new ATOM 357 N LEU A1077 -1.096 -33.067 7.663 1.00 51.31 N ATOM 358 CA LEU A1077 -0.540 -34.079 6.772 1.00 42.11 C ATOM 359 C LEU A1077 0.048 -35.240 7.566 1.00 21.31 C ATOM 360 O LEU A1077 -0.067 -36.400 7.167 1.00 62.01 O ATOM 361 CB LEU A1077 0.536 -33.462 5.875 1.00 4.43 C ATOM 362 CG LEU A1077 0.711 -34.102 4.499 1.00 74.43 C ATOM 363 CD1 LEU A1077 -0.372 -33.623 3.545 1.00 41.13 C ATOM 364 CD2 LEU A1077 2.092 -33.793 3.939 1.00 73.31 C ATOM 0 H LEU A1077 -0.575 -32.190 7.683 1.00 51.31 H new ATOM 0 HA LEU A1077 -1.348 -34.462 6.149 1.00 42.11 H new ATOM 0 HB2 LEU A1077 0.303 -32.406 5.735 1.00 4.43 H new ATOM 0 HB3 LEU A1077 1.490 -33.511 6.400 1.00 4.43 H new ATOM 0 HG LEU A1077 0.618 -35.183 4.608 1.00 74.43 H new ATOM 0 HD11 LEU A1077 -0.231 -34.090 2.570 1.00 41.13 H new ATOM 0 HD12 LEU A1077 -1.351 -33.896 3.939 1.00 41.13 H new ATOM 0 HD13 LEU A1077 -0.312 -32.540 3.441 1.00 41.13 H new ATOM 0 HD21 LEU A1077 2.199 -34.257 2.958 1.00 73.31 H new ATOM 0 HD22 LEU A1077 2.213 -32.714 3.845 1.00 73.31 H new ATOM 0 HD23 LEU A1077 2.854 -34.187 4.612 1.00 73.31 H new ATOM 376 N LEU A1078 0.676 -34.922 8.692 1.00 24.41 N ATOM 377 CA LEU A1078 1.281 -35.940 9.545 1.00 65.32 C ATOM 378 C LEU A1078 0.213 -36.719 10.306 1.00 53.33 C ATOM 379 O LEU A1078 0.425 -37.868 10.693 1.00 12.23 O ATOM 380 CB LEU A1078 2.257 -35.294 10.530 1.00 43.32 C ATOM 381 CG LEU A1078 3.730 -35.299 10.117 1.00 12.42 C ATOM 382 CD1 LEU A1078 3.894 -34.718 8.721 1.00 21.11 C ATOM 383 CD2 LEU A1078 4.568 -34.522 11.122 1.00 51.21 C ATOM 0 H LEU A1078 0.780 -33.967 9.036 1.00 24.41 H new ATOM 0 HA LEU A1078 1.826 -36.636 8.907 1.00 65.32 H new ATOM 0 HB2 LEU A1078 1.949 -34.261 10.691 1.00 43.32 H new ATOM 0 HB3 LEU A1078 2.167 -35.806 11.488 1.00 43.32 H new ATOM 0 HG LEU A1078 4.081 -36.331 10.103 1.00 12.42 H new ATOM 0 HD11 LEU A1078 4.948 -34.729 8.444 1.00 21.11 H new ATOM 0 HD12 LEU A1078 3.325 -35.316 8.009 1.00 21.11 H new ATOM 0 HD13 LEU A1078 3.527 -33.692 8.709 1.00 21.11 H new ATOM 0 HD21 LEU A1078 5.613 -34.536 10.812 1.00 51.21 H new ATOM 0 HD22 LEU A1078 4.217 -33.491 11.169 1.00 51.21 H new ATOM 0 HD23 LEU A1078 4.475 -34.982 12.106 1.00 51.21 H new ATOM 395 N LEU A1079 -0.937 -36.085 10.515 1.00 23.42 N ATOM 396 CA LEU A1079 -2.041 -36.719 11.227 1.00 5.11 C ATOM 397 C LEU A1079 -2.750 -37.734 10.338 1.00 14.45 C ATOM 398 O LEU A1079 -3.169 -38.795 10.802 1.00 13.34 O ATOM 399 CB LEU A1079 -3.036 -35.661 11.710 1.00 62.23 C ATOM 400 CG LEU A1079 -4.418 -36.175 12.114 1.00 23.32 C ATOM 401 CD1 LEU A1079 -4.296 -37.240 13.194 1.00 73.31 C ATOM 402 CD2 LEU A1079 -5.295 -35.028 12.591 1.00 61.32 C ATOM 0 H LEU A1079 -1.128 -35.133 10.202 1.00 23.42 H new ATOM 0 HA LEU A1079 -1.632 -37.244 12.090 1.00 5.11 H new ATOM 0 HB2 LEU A1079 -2.599 -35.143 12.564 1.00 62.23 H new ATOM 0 HB3 LEU A1079 -3.162 -34.922 10.919 1.00 62.23 H new ATOM 0 HG LEU A1079 -4.887 -36.625 11.239 1.00 23.32 H new ATOM 0 HD11 LEU A1079 -5.289 -37.594 13.469 1.00 73.31 H new ATOM 0 HD12 LEU A1079 -3.705 -38.074 12.817 1.00 73.31 H new ATOM 0 HD13 LEU A1079 -3.807 -36.815 14.070 1.00 73.31 H new ATOM 0 HD21 LEU A1079 -6.275 -35.413 12.874 1.00 61.32 H new ATOM 0 HD22 LEU A1079 -4.830 -34.549 13.453 1.00 61.32 H new ATOM 0 HD23 LEU A1079 -5.410 -34.299 11.788 1.00 61.32 H new ATOM 414 N LEU A1080 -2.881 -37.403 9.058 1.00 1.04 N ATOM 415 CA LEU A1080 -3.539 -38.288 8.103 1.00 60.11 C ATOM 416 C LEU A1080 -2.641 -39.469 7.747 1.00 73.23 C ATOM 417 O LEU A1080 -3.120 -40.584 7.533 1.00 62.43 O ATOM 418 CB LEU A1080 -3.911 -37.516 6.837 1.00 73.12 C ATOM 419 CG LEU A1080 -4.588 -38.327 5.730 1.00 24.10 C ATOM 420 CD1 LEU A1080 -5.849 -38.996 6.253 1.00 1.34 C ATOM 421 CD2 LEU A1080 -4.908 -37.439 4.538 1.00 53.15 C ATOM 0 H LEU A1080 -2.541 -36.529 8.658 1.00 1.04 H new ATOM 0 HA LEU A1080 -4.447 -38.673 8.567 1.00 60.11 H new ATOM 0 HB2 LEU A1080 -4.573 -36.697 7.117 1.00 73.12 H new ATOM 0 HB3 LEU A1080 -3.005 -37.068 6.429 1.00 73.12 H new ATOM 0 HG LEU A1080 -3.898 -39.105 5.403 1.00 24.10 H new ATOM 0 HD11 LEU A1080 -6.317 -39.568 5.452 1.00 1.34 H new ATOM 0 HD12 LEU A1080 -5.592 -39.665 7.074 1.00 1.34 H new ATOM 0 HD13 LEU A1080 -6.544 -38.235 6.609 1.00 1.34 H new ATOM 0 HD21 LEU A1080 -5.389 -38.033 3.761 1.00 53.15 H new ATOM 0 HD22 LEU A1080 -5.579 -36.638 4.850 1.00 53.15 H new ATOM 0 HD23 LEU A1080 -3.986 -37.008 4.147 1.00 53.15 H new ATOM 433 N LEU A1081 -1.338 -39.218 7.686 1.00 2.33 N ATOM 434 CA LEU A1081 -0.372 -40.261 7.359 1.00 51.12 C ATOM 435 C LEU A1081 -0.122 -41.168 8.559 1.00 71.03 C ATOM 436 O LEU A1081 0.100 -42.369 8.405 1.00 44.00 O ATOM 437 CB LEU A1081 0.945 -39.636 6.894 1.00 55.32 C ATOM 438 CG LEU A1081 2.071 -39.597 7.929 1.00 75.42 C ATOM 439 CD1 LEU A1081 2.782 -40.940 7.993 1.00 62.22 C ATOM 440 CD2 LEU A1081 3.056 -38.485 7.602 1.00 53.25 C ATOM 0 H LEU A1081 -0.926 -38.301 7.859 1.00 2.33 H new ATOM 0 HA LEU A1081 -0.786 -40.865 6.551 1.00 51.12 H new ATOM 0 HB2 LEU A1081 1.298 -40.187 6.023 1.00 55.32 H new ATOM 0 HB3 LEU A1081 0.744 -38.616 6.566 1.00 55.32 H new ATOM 0 HG LEU A1081 1.635 -39.393 8.907 1.00 75.42 H new ATOM 0 HD11 LEU A1081 3.580 -40.894 8.734 1.00 62.22 H new ATOM 0 HD12 LEU A1081 2.070 -41.716 8.274 1.00 62.22 H new ATOM 0 HD13 LEU A1081 3.207 -41.174 7.017 1.00 62.22 H new ATOM 0 HD21 LEU A1081 3.850 -38.472 8.348 1.00 53.25 H new ATOM 0 HD22 LEU A1081 3.487 -38.659 6.616 1.00 53.25 H new ATOM 0 HD23 LEU A1081 2.537 -37.526 7.607 1.00 53.25 H new ATOM 452 N ILE A1082 -0.163 -40.586 9.753 1.00 20.51 N ATOM 453 CA ILE A1082 0.056 -41.343 10.979 1.00 54.23 C ATOM 454 C ILE A1082 -1.127 -42.257 11.280 1.00 63.22 C ATOM 455 O ILE A1082 -0.959 -43.352 11.817 1.00 40.41 O ATOM 456 CB ILE A1082 0.288 -40.410 12.183 1.00 62.54 C ATOM 457 CG1 ILE A1082 1.740 -39.927 12.209 1.00 61.34 C ATOM 458 CG2 ILE A1082 -0.062 -41.123 13.480 1.00 65.13 C ATOM 459 CD1 ILE A1082 1.941 -38.661 13.012 1.00 31.22 C ATOM 0 H ILE A1082 -0.346 -39.593 9.897 1.00 20.51 H new ATOM 0 HA ILE A1082 0.949 -41.948 10.821 1.00 54.23 H new ATOM 0 HB ILE A1082 -0.362 -39.541 12.082 1.00 62.54 H new ATOM 0 HG12 ILE A1082 2.369 -40.715 12.624 1.00 61.34 H new ATOM 0 HG13 ILE A1082 2.076 -39.756 11.186 1.00 61.34 H new ATOM 0 HG21 ILE A1082 0.107 -40.451 14.322 1.00 65.13 H new ATOM 0 HG22 ILE A1082 -1.110 -41.422 13.459 1.00 65.13 H new ATOM 0 HG23 ILE A1082 0.566 -42.007 13.590 1.00 65.13 H new ATOM 0 HD11 ILE A1082 2.993 -38.377 12.987 1.00 31.22 H new ATOM 0 HD12 ILE A1082 1.339 -37.859 12.584 1.00 31.22 H new ATOM 0 HD13 ILE A1082 1.636 -38.833 14.044 1.00 31.22 H new ATOM 471 N PHE A1083 -2.324 -41.801 10.926 1.00 22.04 N ATOM 472 CA PHE A1083 -3.537 -42.578 11.157 1.00 24.14 C ATOM 473 C PHE A1083 -3.623 -43.752 10.187 1.00 51.30 C ATOM 474 O PHE A1083 -4.044 -44.849 10.558 1.00 44.12 O ATOM 475 CB PHE A1083 -4.774 -41.689 11.012 1.00 63.30 C ATOM 476 CG PHE A1083 -5.839 -41.973 12.031 1.00 35.21 C ATOM 477 CD1 PHE A1083 -5.540 -41.984 13.384 1.00 73.23 C ATOM 478 CD2 PHE A1083 -7.143 -42.231 11.635 1.00 22.35 C ATOM 479 CE1 PHE A1083 -6.519 -42.246 14.323 1.00 63.10 C ATOM 480 CE2 PHE A1083 -8.126 -42.494 12.570 1.00 41.42 C ATOM 481 CZ PHE A1083 -7.814 -42.502 13.915 1.00 2.23 C ATOM 0 H PHE A1083 -2.480 -40.898 10.478 1.00 22.04 H new ATOM 0 HA PHE A1083 -3.499 -42.971 12.173 1.00 24.14 H new ATOM 0 HB2 PHE A1083 -4.473 -40.645 11.095 1.00 63.30 H new ATOM 0 HB3 PHE A1083 -5.192 -41.822 10.014 1.00 63.30 H new ATOM 0 HD1 PHE A1083 -4.529 -41.785 13.708 1.00 73.23 H new ATOM 0 HD2 PHE A1083 -7.393 -42.226 10.584 1.00 22.35 H new ATOM 0 HE1 PHE A1083 -6.272 -42.251 15.374 1.00 63.10 H new ATOM 0 HE2 PHE A1083 -9.138 -42.693 12.249 1.00 41.42 H new ATOM 0 HZ PHE A1083 -8.581 -42.708 14.647 1.00 2.23 H new ATOM 491 N ILE A1084 -3.224 -43.513 8.942 1.00 22.54 N ATOM 492 CA ILE A1084 -3.256 -44.550 7.918 1.00 33.23 C ATOM 493 C ILE A1084 -2.112 -45.541 8.103 1.00 3.23 C ATOM 494 O ILE A1084 -2.271 -46.739 7.870 1.00 4.01 O ATOM 495 CB ILE A1084 -3.174 -43.946 6.503 1.00 31.31 C ATOM 496 CG1 ILE A1084 -4.404 -43.080 6.222 1.00 24.13 C ATOM 497 CG2 ILE A1084 -3.048 -45.050 5.463 1.00 14.41 C ATOM 498 CD1 ILE A1084 -4.350 -42.369 4.889 1.00 50.41 C ATOM 0 H ILE A1084 -2.875 -42.611 8.618 1.00 22.54 H new ATOM 0 HA ILE A1084 -4.207 -45.072 8.027 1.00 33.23 H new ATOM 0 HB ILE A1084 -2.288 -43.314 6.444 1.00 31.31 H new ATOM 0 HG12 ILE A1084 -5.295 -43.707 6.254 1.00 24.13 H new ATOM 0 HG13 ILE A1084 -4.506 -42.340 7.016 1.00 24.13 H new ATOM 0 HG21 ILE A1084 -2.991 -44.608 4.468 1.00 14.41 H new ATOM 0 HG22 ILE A1084 -2.145 -45.629 5.655 1.00 14.41 H new ATOM 0 HG23 ILE A1084 -3.918 -45.705 5.520 1.00 14.41 H new ATOM 0 HD11 ILE A1084 -5.254 -41.774 4.757 1.00 50.41 H new ATOM 0 HD12 ILE A1084 -3.478 -41.716 4.860 1.00 50.41 H new ATOM 0 HD13 ILE A1084 -4.279 -43.104 4.087 1.00 50.41 H new ATOM 510 N VAL A1085 -0.959 -45.032 8.525 1.00 64.40 N ATOM 511 CA VAL A1085 0.212 -45.873 8.744 1.00 25.34 C ATOM 512 C VAL A1085 -0.001 -46.815 9.923 1.00 11.42 C ATOM 513 O VAL A1085 0.522 -47.930 9.944 1.00 5.54 O ATOM 514 CB VAL A1085 1.472 -45.025 9.000 1.00 70.53 C ATOM 515 CG1 VAL A1085 2.555 -45.863 9.661 1.00 22.41 C ATOM 516 CG2 VAL A1085 1.977 -44.415 7.700 1.00 15.23 C ATOM 0 H VAL A1085 -0.811 -44.042 8.722 1.00 64.40 H new ATOM 0 HA VAL A1085 0.355 -46.459 7.836 1.00 25.34 H new ATOM 0 HB VAL A1085 1.210 -44.213 9.678 1.00 70.53 H new ATOM 0 HG11 VAL A1085 3.437 -45.247 9.834 1.00 22.41 H new ATOM 0 HG12 VAL A1085 2.188 -46.246 10.613 1.00 22.41 H new ATOM 0 HG13 VAL A1085 2.817 -46.697 9.011 1.00 22.41 H new ATOM 0 HG21 VAL A1085 2.868 -43.819 7.900 1.00 15.23 H new ATOM 0 HG22 VAL A1085 2.223 -45.210 6.996 1.00 15.23 H new ATOM 0 HG23 VAL A1085 1.203 -43.778 7.272 1.00 15.23 H new ATOM 526 N LEU A1086 -0.773 -46.360 10.905 1.00 21.53 N ATOM 527 CA LEU A1086 -1.056 -47.163 12.090 1.00 51.22 C ATOM 528 C LEU A1086 -2.184 -48.153 11.819 1.00 34.33 C ATOM 529 O LEU A1086 -2.195 -49.260 12.359 1.00 71.43 O ATOM 530 CB LEU A1086 -1.428 -46.258 13.265 1.00 10.04 C ATOM 531 CG LEU A1086 -0.274 -45.492 13.914 1.00 52.43 C ATOM 532 CD1 LEU A1086 -0.777 -44.656 15.081 1.00 15.13 C ATOM 533 CD2 LEU A1086 0.812 -46.453 14.373 1.00 5.12 C ATOM 0 H LEU A1086 -1.214 -45.440 10.904 1.00 21.53 H new ATOM 0 HA LEU A1086 -0.157 -47.725 12.342 1.00 51.22 H new ATOM 0 HB2 LEU A1086 -2.169 -45.536 12.921 1.00 10.04 H new ATOM 0 HB3 LEU A1086 -1.908 -46.868 14.030 1.00 10.04 H new ATOM 0 HG LEU A1086 0.154 -44.820 13.170 1.00 52.43 H new ATOM 0 HD11 LEU A1086 0.058 -44.118 15.530 1.00 15.13 H new ATOM 0 HD12 LEU A1086 -1.519 -43.941 14.724 1.00 15.13 H new ATOM 0 HD13 LEU A1086 -1.231 -45.308 15.827 1.00 15.13 H new ATOM 0 HD21 LEU A1086 1.625 -45.891 14.832 1.00 5.12 H new ATOM 0 HD22 LEU A1086 0.397 -47.150 15.101 1.00 5.12 H new ATOM 0 HD23 LEU A1086 1.193 -47.007 13.516 1.00 5.12 H new ATOM 545 N TYR A1087 -3.130 -47.749 10.979 1.00 34.31 N ATOM 546 CA TYR A1087 -4.263 -48.601 10.636 1.00 32.55 C ATOM 547 C TYR A1087 -3.845 -49.697 9.661 1.00 72.31 C ATOM 548 O TYR A1087 -4.543 -50.698 9.495 1.00 23.11 O ATOM 549 CB TYR A1087 -5.391 -47.766 10.029 1.00 72.12 C ATOM 550 CG TYR A1087 -5.925 -48.322 8.729 1.00 61.22 C ATOM 551 CD1 TYR A1087 -5.327 -48.001 7.516 1.00 51.01 C ATOM 552 CD2 TYR A1087 -7.026 -49.168 8.711 1.00 22.23 C ATOM 553 CE1 TYR A1087 -5.811 -48.506 6.325 1.00 31.54 C ATOM 554 CE2 TYR A1087 -7.516 -49.680 7.526 1.00 73.51 C ATOM 555 CZ TYR A1087 -6.905 -49.346 6.335 1.00 12.25 C ATOM 556 OH TYR A1087 -7.391 -49.852 5.151 1.00 22.11 O ATOM 0 H TYR A1087 -3.135 -46.837 10.523 1.00 34.31 H new ATOM 0 HA TYR A1087 -4.621 -49.072 11.552 1.00 32.55 H new ATOM 0 HB2 TYR A1087 -6.208 -47.697 10.748 1.00 72.12 H new ATOM 0 HB3 TYR A1087 -5.030 -46.752 9.859 1.00 72.12 H new ATOM 0 HD1 TYR A1087 -4.469 -47.345 7.505 1.00 51.01 H new ATOM 0 HD2 TYR A1087 -7.508 -49.430 9.641 1.00 22.23 H new ATOM 0 HE1 TYR A1087 -5.336 -48.245 5.391 1.00 31.54 H new ATOM 0 HE2 TYR A1087 -8.372 -50.338 7.531 1.00 73.51 H new ATOM 0 HH TYR A1087 -8.163 -50.427 5.333 1.00 22.11 H new ATOM 566 N LYS A1088 -2.699 -49.501 9.016 1.00 0.22 N ATOM 567 CA LYS A1088 -2.185 -50.472 8.057 1.00 40.23 C ATOM 568 C LYS A1088 -1.032 -51.271 8.658 1.00 51.43 C ATOM 569 O LYS A1088 -0.671 -52.333 8.152 1.00 33.10 O ATOM 570 CB LYS A1088 -1.718 -49.762 6.784 1.00 34.35 C ATOM 571 CG LYS A1088 -0.382 -49.054 6.935 1.00 33.44 C ATOM 572 CD LYS A1088 0.768 -49.928 6.464 1.00 22.30 C ATOM 573 CE LYS A1088 1.085 -49.687 4.995 1.00 1.50 C ATOM 574 NZ LYS A1088 1.787 -48.391 4.786 1.00 51.33 N ATOM 0 H LYS A1088 -2.109 -48.678 9.140 1.00 0.22 H new ATOM 0 HA LYS A1088 -2.991 -51.162 7.807 1.00 40.23 H new ATOM 0 HB2 LYS A1088 -1.643 -50.492 5.978 1.00 34.35 H new ATOM 0 HB3 LYS A1088 -2.473 -49.035 6.486 1.00 34.35 H new ATOM 0 HG2 LYS A1088 -0.394 -48.127 6.362 1.00 33.44 H new ATOM 0 HG3 LYS A1088 -0.229 -48.782 7.979 1.00 33.44 H new ATOM 0 HD2 LYS A1088 1.653 -49.723 7.067 1.00 22.30 H new ATOM 0 HD3 LYS A1088 0.515 -50.977 6.616 1.00 22.30 H new ATOM 0 HE2 LYS A1088 1.705 -50.501 4.619 1.00 1.50 H new ATOM 0 HE3 LYS A1088 0.161 -49.697 4.417 1.00 1.50 H new ATOM 0 HZ1 LYS A1088 2.194 -48.367 3.829 1.00 51.33 H new ATOM 0 HZ2 LYS A1088 1.111 -47.608 4.895 1.00 51.33 H new ATOM 0 HZ3 LYS A1088 2.548 -48.291 5.488 1.00 51.33 H new ATOM 588 N VAL A1089 -0.461 -50.754 9.741 1.00 40.13 N ATOM 589 CA VAL A1089 0.648 -51.420 10.412 1.00 65.40 C ATOM 590 C VAL A1089 0.144 -52.437 11.430 1.00 73.52 C ATOM 591 O VAL A1089 0.738 -53.499 11.608 1.00 11.14 O ATOM 592 CB VAL A1089 1.565 -50.407 11.124 1.00 32.14 C ATOM 593 CG1 VAL A1089 2.202 -51.036 12.354 1.00 31.43 C ATOM 594 CG2 VAL A1089 2.627 -49.887 10.170 1.00 61.54 C ATOM 0 H VAL A1089 -0.749 -49.876 10.172 1.00 40.13 H new ATOM 0 HA VAL A1089 1.220 -51.936 9.641 1.00 65.40 H new ATOM 0 HB VAL A1089 0.959 -49.562 11.450 1.00 32.14 H new ATOM 0 HG11 VAL A1089 2.846 -50.306 12.844 1.00 31.43 H new ATOM 0 HG12 VAL A1089 1.422 -51.353 13.046 1.00 31.43 H new ATOM 0 HG13 VAL A1089 2.795 -51.900 12.055 1.00 31.43 H new ATOM 0 HG21 VAL A1089 3.265 -49.173 10.690 1.00 61.54 H new ATOM 0 HG22 VAL A1089 3.232 -50.719 9.810 1.00 61.54 H new ATOM 0 HG23 VAL A1089 2.147 -49.395 9.324 1.00 61.54 H new