USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 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= -0.663 USER MOD Single : A1068 TYR OH : rot 180:sc= 0 USER MOD Single : A1071 SER OG : rot -39:sc= 0.326 USER MOD Single : A1087 TYR OH : rot 180:sc= 0 USER MOD Single : A1088 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 172 N LEU A1065 2.671 -15.049 10.463 1.00 40.43 N ATOM 173 CA LEU A1065 1.564 -15.939 10.129 1.00 43.21 C ATOM 174 C LEU A1065 2.055 -17.143 9.332 1.00 63.11 C ATOM 175 O LEU A1065 1.529 -18.247 9.469 1.00 30.13 O ATOM 176 CB LEU A1065 0.499 -15.185 9.332 1.00 44.24 C ATOM 177 CG LEU A1065 -0.640 -14.569 10.147 1.00 62.33 C ATOM 178 CD1 LEU A1065 -1.143 -13.297 9.485 1.00 10.13 C ATOM 179 CD2 LEU A1065 -1.774 -15.569 10.318 1.00 63.52 C ATOM 0 HA LEU A1065 1.125 -16.297 11.060 1.00 43.21 H new ATOM 0 HB2 LEU A1065 0.989 -14.389 8.771 1.00 44.24 H new ATOM 0 HB3 LEU A1065 0.067 -15.870 8.602 1.00 44.24 H new ATOM 0 HG LEU A1065 -0.257 -14.312 11.135 1.00 62.33 H new ATOM 0 HD11 LEU A1065 -1.953 -12.873 10.079 1.00 10.13 H new ATOM 0 HD12 LEU A1065 -0.328 -12.576 9.416 1.00 10.13 H new ATOM 0 HD13 LEU A1065 -1.509 -13.528 8.485 1.00 10.13 H new ATOM 0 HD21 LEU A1065 -2.576 -15.114 10.900 1.00 63.52 H new ATOM 0 HD22 LEU A1065 -2.155 -15.858 9.339 1.00 63.52 H new ATOM 0 HD23 LEU A1065 -1.404 -16.453 10.838 1.00 63.52 H new ATOM 191 N TYR A1066 3.067 -16.922 8.501 1.00 50.45 N ATOM 192 CA TYR A1066 3.629 -17.988 7.681 1.00 74.13 C ATOM 193 C TYR A1066 3.999 -19.196 8.536 1.00 50.01 C ATOM 194 O TYR A1066 4.032 -20.328 8.052 1.00 5.45 O ATOM 195 CB TYR A1066 4.863 -17.486 6.928 1.00 42.12 C ATOM 196 CG TYR A1066 6.068 -17.274 7.816 1.00 20.30 C ATOM 197 CD1 TYR A1066 6.184 -16.136 8.604 1.00 64.33 C ATOM 198 CD2 TYR A1066 7.091 -18.212 7.867 1.00 32.44 C ATOM 199 CE1 TYR A1066 7.285 -15.938 9.415 1.00 64.23 C ATOM 200 CE2 TYR A1066 8.194 -18.024 8.676 1.00 61.50 C ATOM 201 CZ TYR A1066 8.286 -16.885 9.449 1.00 74.43 C ATOM 202 OH TYR A1066 9.384 -16.693 10.257 1.00 72.05 O ATOM 0 H TYR A1066 3.515 -16.014 8.377 1.00 50.45 H new ATOM 0 HA TYR A1066 2.871 -18.294 6.960 1.00 74.13 H new ATOM 0 HB2 TYR A1066 5.119 -18.203 6.147 1.00 42.12 H new ATOM 0 HB3 TYR A1066 4.618 -16.547 6.431 1.00 42.12 H new ATOM 0 HD1 TYR A1066 5.400 -15.393 8.582 1.00 64.33 H new ATOM 0 HD2 TYR A1066 7.022 -19.105 7.263 1.00 32.44 H new ATOM 0 HE1 TYR A1066 7.361 -15.046 10.019 1.00 64.23 H new ATOM 0 HE2 TYR A1066 8.980 -18.764 8.703 1.00 61.50 H new ATOM 0 HH TYR A1066 9.125 -16.165 11.041 1.00 72.05 H new ATOM 212 N LEU A1067 4.276 -18.947 9.812 1.00 14.42 N ATOM 213 CA LEU A1067 4.642 -20.013 10.737 1.00 62.33 C ATOM 214 C LEU A1067 3.412 -20.799 11.178 1.00 4.53 C ATOM 215 O LEU A1067 3.455 -22.023 11.299 1.00 23.40 O ATOM 216 CB LEU A1067 5.355 -19.431 11.959 1.00 4.02 C ATOM 217 CG LEU A1067 6.494 -18.453 11.670 1.00 12.02 C ATOM 218 CD1 LEU A1067 6.523 -17.343 12.710 1.00 12.13 C ATOM 219 CD2 LEU A1067 7.828 -19.185 11.632 1.00 2.42 C ATOM 0 H LEU A1067 4.254 -18.016 10.229 1.00 14.42 H new ATOM 0 HA LEU A1067 5.318 -20.694 10.219 1.00 62.33 H new ATOM 0 HB2 LEU A1067 4.616 -18.923 12.578 1.00 4.02 H new ATOM 0 HB3 LEU A1067 5.753 -20.256 12.550 1.00 4.02 H new ATOM 0 HG LEU A1067 6.321 -18.002 10.693 1.00 12.02 H new ATOM 0 HD11 LEU A1067 7.340 -16.657 12.487 1.00 12.13 H new ATOM 0 HD12 LEU A1067 5.578 -16.800 12.689 1.00 12.13 H new ATOM 0 HD13 LEU A1067 6.672 -17.775 13.700 1.00 12.13 H new ATOM 0 HD21 LEU A1067 8.628 -18.474 11.425 1.00 2.42 H new ATOM 0 HD22 LEU A1067 8.008 -19.663 12.595 1.00 2.42 H new ATOM 0 HD23 LEU A1067 7.805 -19.943 10.849 1.00 2.42 H new ATOM 231 N TYR A1068 2.315 -20.087 11.413 1.00 73.14 N ATOM 232 CA TYR A1068 1.072 -20.718 11.840 1.00 43.34 C ATOM 233 C TYR A1068 0.467 -21.550 10.713 1.00 44.34 C ATOM 234 O TYR A1068 -0.081 -22.627 10.946 1.00 61.41 O ATOM 235 CB TYR A1068 0.069 -19.657 12.301 1.00 31.42 C ATOM 236 CG TYR A1068 -1.211 -19.646 11.498 1.00 11.13 C ATOM 237 CD1 TYR A1068 -2.234 -20.545 11.772 1.00 3.05 C ATOM 238 CD2 TYR A1068 -1.398 -18.737 10.463 1.00 25.01 C ATOM 239 CE1 TYR A1068 -3.406 -20.539 11.040 1.00 1.14 C ATOM 240 CE2 TYR A1068 -2.567 -18.723 9.728 1.00 40.52 C ATOM 241 CZ TYR A1068 -3.568 -19.626 10.020 1.00 40.40 C ATOM 242 OH TYR A1068 -4.734 -19.616 9.289 1.00 54.34 O ATOM 0 H TYR A1068 2.262 -19.073 11.315 1.00 73.14 H new ATOM 0 HA TYR A1068 1.299 -21.381 12.675 1.00 43.34 H new ATOM 0 HB2 TYR A1068 -0.172 -19.828 13.350 1.00 31.42 H new ATOM 0 HB3 TYR A1068 0.537 -18.675 12.237 1.00 31.42 H new ATOM 0 HD1 TYR A1068 -2.111 -21.261 12.571 1.00 3.05 H new ATOM 0 HD2 TYR A1068 -0.616 -18.030 10.230 1.00 25.01 H new ATOM 0 HE1 TYR A1068 -4.191 -21.246 11.266 1.00 1.14 H new ATOM 0 HE2 TYR A1068 -2.697 -18.009 8.929 1.00 40.52 H new ATOM 0 HH TYR A1068 -4.688 -18.911 8.609 1.00 54.34 H new ATOM 252 N VAL A1069 0.573 -21.041 9.489 1.00 43.02 N ATOM 253 CA VAL A1069 0.039 -21.737 8.324 1.00 42.31 C ATOM 254 C VAL A1069 0.882 -22.959 7.979 1.00 70.32 C ATOM 255 O VAL A1069 0.364 -23.971 7.506 1.00 75.33 O ATOM 256 CB VAL A1069 -0.025 -20.807 7.098 1.00 33.05 C ATOM 257 CG1 VAL A1069 1.371 -20.362 6.691 1.00 62.05 C ATOM 258 CG2 VAL A1069 -0.730 -21.502 5.941 1.00 43.21 C ATOM 0 H VAL A1069 1.023 -20.150 9.279 1.00 43.02 H new ATOM 0 HA VAL A1069 -0.970 -22.058 8.581 1.00 42.31 H new ATOM 0 HB VAL A1069 -0.599 -19.920 7.365 1.00 33.05 H new ATOM 0 HG11 VAL A1069 1.305 -19.706 5.823 1.00 62.05 H new ATOM 0 HG12 VAL A1069 1.837 -19.825 7.517 1.00 62.05 H new ATOM 0 HG13 VAL A1069 1.973 -21.236 6.440 1.00 62.05 H new ATOM 0 HG21 VAL A1069 -0.767 -20.832 5.082 1.00 43.21 H new ATOM 0 HG22 VAL A1069 -0.184 -22.406 5.672 1.00 43.21 H new ATOM 0 HG23 VAL A1069 -1.745 -21.766 6.239 1.00 43.21 H new ATOM 268 N LEU A1070 2.184 -22.858 8.221 1.00 75.54 N ATOM 269 CA LEU A1070 3.103 -23.956 7.936 1.00 24.23 C ATOM 270 C LEU A1070 2.964 -25.065 8.975 1.00 34.04 C ATOM 271 O LEU A1070 3.069 -26.248 8.652 1.00 4.14 O ATOM 272 CB LEU A1070 4.545 -23.448 7.907 1.00 41.22 C ATOM 273 CG LEU A1070 5.566 -24.364 7.232 1.00 24.25 C ATOM 274 CD1 LEU A1070 5.432 -24.290 5.720 1.00 14.01 C ATOM 275 CD2 LEU A1070 6.979 -23.997 7.663 1.00 43.23 C ATOM 0 H LEU A1070 2.628 -22.028 8.614 1.00 75.54 H new ATOM 0 HA LEU A1070 2.849 -24.364 6.958 1.00 24.23 H new ATOM 0 HB2 LEU A1070 4.559 -22.484 7.398 1.00 41.22 H new ATOM 0 HB3 LEU A1070 4.868 -23.272 8.933 1.00 41.22 H new ATOM 0 HG LEU A1070 5.367 -25.389 7.544 1.00 24.25 H new ATOM 0 HD11 LEU A1070 6.167 -24.949 5.257 1.00 14.01 H new ATOM 0 HD12 LEU A1070 4.429 -24.603 5.428 1.00 14.01 H new ATOM 0 HD13 LEU A1070 5.603 -23.266 5.389 1.00 14.01 H new ATOM 0 HD21 LEU A1070 7.693 -24.659 7.173 1.00 43.23 H new ATOM 0 HD22 LEU A1070 7.189 -22.965 7.381 1.00 43.23 H new ATOM 0 HD23 LEU A1070 7.069 -24.103 8.744 1.00 43.23 H new ATOM 287 N SER A1071 2.724 -24.674 10.223 1.00 71.11 N ATOM 288 CA SER A1071 2.573 -25.634 11.309 1.00 24.22 C ATOM 289 C SER A1071 1.227 -26.348 11.219 1.00 51.21 C ATOM 290 O SER A1071 1.084 -27.485 11.666 1.00 12.12 O ATOM 291 CB SER A1071 2.699 -24.930 12.661 1.00 64.32 C ATOM 292 OG SER A1071 1.529 -24.190 12.963 1.00 51.03 O ATOM 0 H SER A1071 2.630 -23.699 10.506 1.00 71.11 H new ATOM 0 HA SER A1071 3.366 -26.376 11.218 1.00 24.22 H new ATOM 0 HB2 SER A1071 2.878 -25.668 13.443 1.00 64.32 H new ATOM 0 HB3 SER A1071 3.561 -24.263 12.648 1.00 64.32 H new ATOM 0 HG SER A1071 1.197 -23.757 12.149 1.00 51.03 H new ATOM 298 N GLY A1072 0.242 -25.670 10.637 1.00 70.22 N ATOM 299 CA GLY A1072 -1.079 -26.254 10.497 1.00 44.21 C ATOM 300 C GLY A1072 -1.148 -27.274 9.378 1.00 62.35 C ATOM 301 O GLY A1072 -1.819 -28.298 9.503 1.00 70.23 O ATOM 0 H GLY A1072 0.336 -24.727 10.260 1.00 70.22 H new ATOM 0 HA2 GLY A1072 -1.364 -26.730 11.436 1.00 44.21 H new ATOM 0 HA3 GLY A1072 -1.804 -25.463 10.308 1.00 44.21 H new ATOM 305 N ILE A1073 -0.454 -26.991 8.280 1.00 52.10 N ATOM 306 CA ILE A1073 -0.439 -27.892 7.134 1.00 10.54 C ATOM 307 C ILE A1073 0.425 -29.117 7.408 1.00 21.13 C ATOM 308 O ILE A1073 0.156 -30.206 6.902 1.00 3.24 O ATOM 309 CB ILE A1073 0.078 -27.184 5.868 1.00 64.24 C ATOM 310 CG1 ILE A1073 1.557 -26.823 6.029 1.00 43.34 C ATOM 311 CG2 ILE A1073 -0.748 -25.939 5.581 1.00 63.21 C ATOM 312 CD1 ILE A1073 2.154 -26.163 4.806 1.00 54.41 C ATOM 0 H ILE A1073 0.104 -26.146 8.160 1.00 52.10 H new ATOM 0 HA ILE A1073 -1.469 -28.208 6.968 1.00 10.54 H new ATOM 0 HB ILE A1073 -0.022 -27.864 5.022 1.00 64.24 H new ATOM 0 HG12 ILE A1073 1.669 -26.155 6.883 1.00 43.34 H new ATOM 0 HG13 ILE A1073 2.121 -27.728 6.256 1.00 43.34 H new ATOM 0 HG21 ILE A1073 -0.370 -25.450 4.683 1.00 63.21 H new ATOM 0 HG22 ILE A1073 -1.790 -26.221 5.429 1.00 63.21 H new ATOM 0 HG23 ILE A1073 -0.677 -25.253 6.425 1.00 63.21 H new ATOM 0 HD11 ILE A1073 3.204 -25.935 4.991 1.00 54.41 H new ATOM 0 HD12 ILE A1073 2.074 -26.837 3.953 1.00 54.41 H new ATOM 0 HD13 ILE A1073 1.615 -25.240 4.591 1.00 54.41 H new ATOM 324 N GLY A1074 1.467 -28.931 8.214 1.00 14.34 N ATOM 325 CA GLY A1074 2.355 -30.031 8.542 1.00 70.10 C ATOM 326 C GLY A1074 1.745 -30.988 9.547 1.00 14.24 C ATOM 327 O GLY A1074 1.997 -32.192 9.500 1.00 42.32 O ATOM 0 H GLY A1074 1.711 -28.039 8.645 1.00 14.34 H new ATOM 0 HA2 GLY A1074 2.605 -30.576 7.632 1.00 70.10 H new ATOM 0 HA3 GLY A1074 3.288 -29.634 8.943 1.00 70.10 H new ATOM 331 N GLY A1075 0.940 -30.453 10.459 1.00 23.00 N ATOM 332 CA GLY A1075 0.307 -31.282 11.468 1.00 12.44 C ATOM 333 C GLY A1075 -0.851 -32.088 10.913 1.00 4.42 C ATOM 334 O GLY A1075 -1.115 -33.203 11.364 1.00 63.02 O ATOM 0 H GLY A1075 0.715 -29.460 10.517 1.00 23.00 H new ATOM 0 HA2 GLY A1075 1.047 -31.960 11.893 1.00 12.44 H new ATOM 0 HA3 GLY A1075 -0.051 -30.650 12.281 1.00 12.44 H new ATOM 338 N LEU A1076 -1.547 -31.523 9.932 1.00 63.05 N ATOM 339 CA LEU A1076 -2.684 -32.195 9.315 1.00 0.43 C ATOM 340 C LEU A1076 -2.220 -33.336 8.415 1.00 5.15 C ATOM 341 O LEU A1076 -2.844 -34.398 8.371 1.00 75.03 O ATOM 342 CB LEU A1076 -3.513 -31.197 8.505 1.00 51.43 C ATOM 343 CG LEU A1076 -4.776 -30.666 9.184 1.00 14.41 C ATOM 344 CD1 LEU A1076 -5.779 -31.788 9.400 1.00 34.54 C ATOM 345 CD2 LEU A1076 -4.430 -29.996 10.505 1.00 21.54 C ATOM 0 H LEU A1076 -1.343 -30.601 9.547 1.00 63.05 H new ATOM 0 HA LEU A1076 -3.303 -32.612 10.110 1.00 0.43 H new ATOM 0 HB2 LEU A1076 -2.877 -30.349 8.251 1.00 51.43 H new ATOM 0 HB3 LEU A1076 -3.801 -31.671 7.567 1.00 51.43 H new ATOM 0 HG LEU A1076 -5.231 -29.922 8.530 1.00 14.41 H new ATOM 0 HD11 LEU A1076 -6.671 -31.390 9.884 1.00 34.54 H new ATOM 0 HD12 LEU A1076 -6.051 -32.223 8.438 1.00 34.54 H new ATOM 0 HD13 LEU A1076 -5.335 -32.556 10.033 1.00 34.54 H new ATOM 0 HD21 LEU A1076 -5.341 -29.624 10.974 1.00 21.54 H new ATOM 0 HD22 LEU A1076 -3.951 -30.719 11.165 1.00 21.54 H new ATOM 0 HD23 LEU A1076 -3.750 -29.164 10.324 1.00 21.54 H new ATOM 357 N LEU A1077 -1.123 -33.112 7.702 1.00 60.43 N ATOM 358 CA LEU A1077 -0.574 -34.122 6.805 1.00 62.53 C ATOM 359 C LEU A1077 0.010 -35.291 7.593 1.00 11.55 C ATOM 360 O LEU A1077 -0.090 -36.445 7.176 1.00 32.34 O ATOM 361 CB LEU A1077 0.506 -33.507 5.911 1.00 5.14 C ATOM 362 CG LEU A1077 0.678 -34.143 4.531 1.00 4.34 C ATOM 363 CD1 LEU A1077 -0.303 -33.538 3.539 1.00 40.13 C ATOM 364 CD2 LEU A1077 2.108 -33.975 4.042 1.00 71.20 C ATOM 0 H LEU A1077 -0.596 -32.239 7.727 1.00 60.43 H new ATOM 0 HA LEU A1077 -1.385 -34.496 6.181 1.00 62.53 H new ATOM 0 HB2 LEU A1077 0.279 -32.450 5.776 1.00 5.14 H new ATOM 0 HB3 LEU A1077 1.459 -33.563 6.436 1.00 5.14 H new ATOM 0 HG LEU A1077 0.467 -35.209 4.613 1.00 4.34 H new ATOM 0 HD11 LEU A1077 -0.166 -34.003 2.563 1.00 40.13 H new ATOM 0 HD12 LEU A1077 -1.322 -33.711 3.884 1.00 40.13 H new ATOM 0 HD13 LEU A1077 -0.125 -32.466 3.459 1.00 40.13 H new ATOM 0 HD21 LEU A1077 2.212 -34.433 3.059 1.00 71.20 H new ATOM 0 HD22 LEU A1077 2.347 -32.914 3.975 1.00 71.20 H new ATOM 0 HD23 LEU A1077 2.791 -34.457 4.742 1.00 71.20 H new ATOM 376 N LEU A1078 0.615 -34.985 8.735 1.00 11.41 N ATOM 377 CA LEU A1078 1.211 -36.011 9.584 1.00 51.40 C ATOM 378 C LEU A1078 0.135 -36.797 10.325 1.00 42.21 C ATOM 379 O LEU A1078 0.338 -37.957 10.687 1.00 21.12 O ATOM 380 CB LEU A1078 2.175 -35.373 10.586 1.00 21.41 C ATOM 381 CG LEU A1078 3.658 -35.426 10.219 1.00 60.52 C ATOM 382 CD1 LEU A1078 3.883 -34.863 8.824 1.00 72.32 C ATOM 383 CD2 LEU A1078 4.489 -34.668 11.243 1.00 72.42 C ATOM 0 H LEU A1078 0.706 -34.035 9.095 1.00 11.41 H new ATOM 0 HA LEU A1078 1.763 -36.701 8.946 1.00 51.40 H new ATOM 0 HB2 LEU A1078 1.891 -34.329 10.718 1.00 21.41 H new ATOM 0 HB3 LEU A1078 2.042 -35.864 11.550 1.00 21.41 H new ATOM 0 HG LEU A1078 3.976 -36.468 10.223 1.00 60.52 H new ATOM 0 HD11 LEU A1078 4.944 -34.909 8.580 1.00 72.32 H new ATOM 0 HD12 LEU A1078 3.318 -35.450 8.099 1.00 72.32 H new ATOM 0 HD13 LEU A1078 3.548 -33.826 8.792 1.00 72.32 H new ATOM 0 HD21 LEU A1078 5.542 -34.717 10.965 1.00 72.42 H new ATOM 0 HD22 LEU A1078 4.169 -33.626 11.272 1.00 72.42 H new ATOM 0 HD23 LEU A1078 4.352 -35.117 12.227 1.00 72.42 H new ATOM 395 N LEU A1079 -1.010 -36.161 10.545 1.00 11.23 N ATOM 396 CA LEU A1079 -2.120 -36.802 11.241 1.00 71.00 C ATOM 397 C LEU A1079 -2.812 -37.821 10.341 1.00 62.22 C ATOM 398 O LEU A1079 -3.216 -38.892 10.794 1.00 2.12 O ATOM 399 CB LEU A1079 -3.129 -35.752 11.711 1.00 75.23 C ATOM 400 CG LEU A1079 -3.981 -36.133 12.921 1.00 61.51 C ATOM 401 CD1 LEU A1079 -4.868 -37.325 12.594 1.00 22.11 C ATOM 402 CD2 LEU A1079 -3.097 -36.438 14.122 1.00 53.41 C ATOM 0 H LEU A1079 -1.194 -35.202 10.251 1.00 11.23 H new ATOM 0 HA LEU A1079 -1.718 -37.325 12.109 1.00 71.00 H new ATOM 0 HB2 LEU A1079 -2.587 -34.837 11.948 1.00 75.23 H new ATOM 0 HB3 LEU A1079 -3.796 -35.521 10.880 1.00 75.23 H new ATOM 0 HG LEU A1079 -4.621 -35.287 13.172 1.00 61.51 H new ATOM 0 HD11 LEU A1079 -5.468 -37.583 13.467 1.00 22.11 H new ATOM 0 HD12 LEU A1079 -5.527 -37.071 11.763 1.00 22.11 H new ATOM 0 HD13 LEU A1079 -4.246 -38.176 12.317 1.00 22.11 H new ATOM 0 HD21 LEU A1079 -3.721 -36.707 14.974 1.00 53.41 H new ATOM 0 HD22 LEU A1079 -2.432 -37.268 13.883 1.00 53.41 H new ATOM 0 HD23 LEU A1079 -2.504 -35.558 14.370 1.00 53.41 H new ATOM 414 N LEU A1080 -2.942 -37.481 9.063 1.00 25.01 N ATOM 415 CA LEU A1080 -3.583 -38.367 8.098 1.00 31.13 C ATOM 416 C LEU A1080 -2.679 -39.549 7.759 1.00 40.35 C ATOM 417 O LEU A1080 -3.149 -40.672 7.578 1.00 4.10 O ATOM 418 CB LEU A1080 -3.934 -37.598 6.823 1.00 42.03 C ATOM 419 CG LEU A1080 -5.146 -38.107 6.044 1.00 71.11 C ATOM 420 CD1 LEU A1080 -4.918 -39.537 5.577 1.00 60.42 C ATOM 421 CD2 LEU A1080 -6.404 -38.016 6.894 1.00 43.42 C ATOM 0 H LEU A1080 -2.612 -36.599 8.672 1.00 25.01 H new ATOM 0 HA LEU A1080 -4.499 -38.750 8.548 1.00 31.13 H new ATOM 0 HB2 LEU A1080 -4.110 -36.555 7.088 1.00 42.03 H new ATOM 0 HB3 LEU A1080 -3.068 -37.617 6.161 1.00 42.03 H new ATOM 0 HG LEU A1080 -5.280 -37.476 5.165 1.00 71.11 H new ATOM 0 HD11 LEU A1080 -5.791 -39.883 5.024 1.00 60.42 H new ATOM 0 HD12 LEU A1080 -4.041 -39.573 4.930 1.00 60.42 H new ATOM 0 HD13 LEU A1080 -4.758 -40.181 6.442 1.00 60.42 H new ATOM 0 HD21 LEU A1080 -7.257 -38.383 6.322 1.00 43.42 H new ATOM 0 HD22 LEU A1080 -6.281 -38.622 7.792 1.00 43.42 H new ATOM 0 HD23 LEU A1080 -6.577 -36.978 7.178 1.00 43.42 H new ATOM 433 N LEU A1081 -1.379 -39.287 7.676 1.00 21.21 N ATOM 434 CA LEU A1081 -0.407 -40.329 7.362 1.00 54.13 C ATOM 435 C LEU A1081 -0.161 -41.227 8.570 1.00 45.00 C ATOM 436 O LEU A1081 0.078 -42.426 8.426 1.00 1.32 O ATOM 437 CB LEU A1081 0.910 -39.702 6.901 1.00 33.43 C ATOM 438 CG LEU A1081 2.046 -39.699 7.925 1.00 44.44 C ATOM 439 CD1 LEU A1081 2.759 -41.042 7.935 1.00 44.33 C ATOM 440 CD2 LEU A1081 3.027 -38.574 7.629 1.00 70.42 C ATOM 0 H LEU A1081 -0.974 -38.362 7.822 1.00 21.21 H new ATOM 0 HA LEU A1081 -0.814 -40.940 6.556 1.00 54.13 H new ATOM 0 HB2 LEU A1081 1.250 -40.233 6.012 1.00 33.43 H new ATOM 0 HB3 LEU A1081 0.714 -38.672 6.602 1.00 33.43 H new ATOM 0 HG LEU A1081 1.619 -39.531 8.913 1.00 44.44 H new ATOM 0 HD11 LEU A1081 3.564 -41.021 8.670 1.00 44.33 H new ATOM 0 HD12 LEU A1081 2.050 -41.828 8.196 1.00 44.33 H new ATOM 0 HD13 LEU A1081 3.174 -41.241 6.947 1.00 44.33 H new ATOM 0 HD21 LEU A1081 3.829 -38.587 8.367 1.00 70.42 H new ATOM 0 HD22 LEU A1081 3.448 -38.711 6.633 1.00 70.42 H new ATOM 0 HD23 LEU A1081 2.507 -37.617 7.674 1.00 70.42 H new ATOM 452 N ILE A1082 -0.224 -40.638 9.760 1.00 21.21 N ATOM 453 CA ILE A1082 -0.011 -41.387 10.993 1.00 42.11 C ATOM 454 C ILE A1082 -1.157 -42.359 11.251 1.00 5.50 C ATOM 455 O ILE A1082 -0.947 -43.469 11.738 1.00 72.24 O ATOM 456 CB ILE A1082 0.132 -40.446 12.204 1.00 72.12 C ATOM 457 CG1 ILE A1082 1.578 -39.960 12.332 1.00 13.35 C ATOM 458 CG2 ILE A1082 -0.309 -41.152 13.478 1.00 43.15 C ATOM 459 CD1 ILE A1082 1.715 -38.674 13.115 1.00 61.34 C ATOM 0 H ILE A1082 -0.420 -39.646 9.896 1.00 21.21 H new ATOM 0 HA ILE A1082 0.915 -41.947 10.866 1.00 42.11 H new ATOM 0 HB ILE A1082 -0.511 -39.579 12.050 1.00 72.12 H new ATOM 0 HG12 ILE A1082 2.172 -40.735 12.815 1.00 13.35 H new ATOM 0 HG13 ILE A1082 1.994 -39.815 11.335 1.00 13.35 H new ATOM 0 HG21 ILE A1082 -0.202 -40.474 14.325 1.00 43.15 H new ATOM 0 HG22 ILE A1082 -1.352 -41.454 13.384 1.00 43.15 H new ATOM 0 HG23 ILE A1082 0.311 -42.034 13.638 1.00 43.15 H new ATOM 0 HD11 ILE A1082 2.766 -38.389 13.166 1.00 61.34 H new ATOM 0 HD12 ILE A1082 1.148 -37.885 12.621 1.00 61.34 H new ATOM 0 HD13 ILE A1082 1.330 -38.820 14.124 1.00 61.34 H new ATOM 471 N PHE A1083 -2.372 -41.933 10.919 1.00 2.43 N ATOM 472 CA PHE A1083 -3.553 -42.766 11.114 1.00 4.03 C ATOM 473 C PHE A1083 -3.578 -43.917 10.113 1.00 22.34 C ATOM 474 O PHE A1083 -3.991 -45.029 10.441 1.00 33.45 O ATOM 475 CB PHE A1083 -4.824 -41.925 10.975 1.00 31.43 C ATOM 476 CG PHE A1083 -5.390 -41.471 12.291 1.00 73.53 C ATOM 477 CD1 PHE A1083 -4.572 -40.889 13.247 1.00 74.23 C ATOM 478 CD2 PHE A1083 -6.737 -41.624 12.571 1.00 51.30 C ATOM 479 CE1 PHE A1083 -5.089 -40.470 14.457 1.00 31.43 C ATOM 480 CE2 PHE A1083 -7.260 -41.206 13.780 1.00 23.05 C ATOM 481 CZ PHE A1083 -6.435 -40.628 14.724 1.00 72.33 C ATOM 0 H PHE A1083 -2.564 -41.017 10.514 1.00 2.43 H new ATOM 0 HA PHE A1083 -3.511 -43.184 12.120 1.00 4.03 H new ATOM 0 HB2 PHE A1083 -4.606 -41.051 10.361 1.00 31.43 H new ATOM 0 HB3 PHE A1083 -5.579 -42.506 10.445 1.00 31.43 H new ATOM 0 HD1 PHE A1083 -3.519 -40.762 13.043 1.00 74.23 H new ATOM 0 HD2 PHE A1083 -7.387 -42.075 11.836 1.00 51.30 H new ATOM 0 HE1 PHE A1083 -4.441 -40.019 15.194 1.00 31.43 H new ATOM 0 HE2 PHE A1083 -8.313 -41.331 13.986 1.00 23.05 H new ATOM 0 HZ PHE A1083 -6.841 -40.300 15.669 1.00 72.33 H new ATOM 491 N ILE A1084 -3.136 -43.640 8.891 1.00 51.03 N ATOM 492 CA ILE A1084 -3.107 -44.651 7.842 1.00 33.31 C ATOM 493 C ILE A1084 -1.979 -45.652 8.073 1.00 43.32 C ATOM 494 O ILE A1084 -2.141 -46.850 7.843 1.00 55.00 O ATOM 495 CB ILE A1084 -2.935 -44.014 6.450 1.00 24.23 C ATOM 496 CG1 ILE A1084 -4.068 -43.023 6.176 1.00 44.03 C ATOM 497 CG2 ILE A1084 -2.895 -45.091 5.377 1.00 74.44 C ATOM 498 CD1 ILE A1084 -5.320 -43.672 5.633 1.00 14.55 C ATOM 0 H ILE A1084 -2.793 -42.724 8.603 1.00 51.03 H new ATOM 0 HA ILE A1084 -4.064 -45.171 7.879 1.00 33.31 H new ATOM 0 HB ILE A1084 -1.990 -43.472 6.428 1.00 24.23 H new ATOM 0 HG12 ILE A1084 -4.312 -42.498 7.100 1.00 44.03 H new ATOM 0 HG13 ILE A1084 -3.720 -42.273 5.466 1.00 44.03 H new ATOM 0 HG21 ILE A1084 -2.773 -44.626 4.399 1.00 74.44 H new ATOM 0 HG22 ILE A1084 -2.057 -45.762 5.566 1.00 74.44 H new ATOM 0 HG23 ILE A1084 -3.826 -45.658 5.396 1.00 74.44 H new ATOM 0 HD11 ILE A1084 -6.080 -42.910 5.463 1.00 14.55 H new ATOM 0 HD12 ILE A1084 -5.091 -44.173 4.692 1.00 14.55 H new ATOM 0 HD13 ILE A1084 -5.693 -44.402 6.352 1.00 14.55 H new ATOM 510 N VAL A1085 -0.837 -45.151 8.532 1.00 63.11 N ATOM 511 CA VAL A1085 0.318 -46.000 8.799 1.00 32.33 C ATOM 512 C VAL A1085 0.059 -46.926 9.983 1.00 11.24 C ATOM 513 O VAL A1085 0.569 -48.046 10.033 1.00 12.55 O ATOM 514 CB VAL A1085 1.578 -45.162 9.083 1.00 64.33 C ATOM 515 CG1 VAL A1085 2.686 -46.038 9.648 1.00 22.32 C ATOM 516 CG2 VAL A1085 2.041 -44.451 7.820 1.00 32.34 C ATOM 0 H VAL A1085 -0.687 -44.161 8.727 1.00 63.11 H new ATOM 0 HA VAL A1085 0.483 -46.598 7.903 1.00 32.33 H new ATOM 0 HB VAL A1085 1.330 -44.406 9.828 1.00 64.33 H new ATOM 0 HG11 VAL A1085 3.568 -45.428 9.842 1.00 22.32 H new ATOM 0 HG12 VAL A1085 2.349 -46.496 10.578 1.00 22.32 H new ATOM 0 HG13 VAL A1085 2.935 -46.818 8.929 1.00 22.32 H new ATOM 0 HG21 VAL A1085 2.933 -43.863 8.039 1.00 32.34 H new ATOM 0 HG22 VAL A1085 2.272 -45.188 7.051 1.00 32.34 H new ATOM 0 HG23 VAL A1085 1.250 -43.791 7.463 1.00 32.34 H new ATOM 526 N LEU A1086 -0.738 -46.451 10.933 1.00 61.01 N ATOM 527 CA LEU A1086 -1.067 -47.235 12.118 1.00 24.53 C ATOM 528 C LEU A1086 -2.065 -48.339 11.782 1.00 41.35 C ATOM 529 O LEU A1086 -1.892 -49.490 12.180 1.00 40.14 O ATOM 530 CB LEU A1086 -1.639 -46.330 13.211 1.00 35.33 C ATOM 531 CG LEU A1086 -0.620 -45.516 14.010 1.00 21.13 C ATOM 532 CD1 LEU A1086 -1.326 -44.541 14.939 1.00 3.24 C ATOM 533 CD2 LEU A1086 0.298 -46.439 14.800 1.00 51.23 C ATOM 0 H LEU A1086 -1.169 -45.527 10.906 1.00 61.01 H new ATOM 0 HA LEU A1086 -0.150 -47.698 12.482 1.00 24.53 H new ATOM 0 HB2 LEU A1086 -2.345 -45.639 12.750 1.00 35.33 H new ATOM 0 HB3 LEU A1086 -2.206 -46.948 13.907 1.00 35.33 H new ATOM 0 HG LEU A1086 -0.012 -44.943 13.310 1.00 21.13 H new ATOM 0 HD11 LEU A1086 -0.585 -43.971 15.499 1.00 3.24 H new ATOM 0 HD12 LEU A1086 -1.941 -43.859 14.352 1.00 3.24 H new ATOM 0 HD13 LEU A1086 -1.959 -45.094 15.633 1.00 3.24 H new ATOM 0 HD21 LEU A1086 1.017 -45.843 15.363 1.00 51.23 H new ATOM 0 HD22 LEU A1086 -0.295 -47.039 15.490 1.00 51.23 H new ATOM 0 HD23 LEU A1086 0.831 -47.097 14.113 1.00 51.23 H new ATOM 545 N TYR A1087 -3.109 -47.978 11.044 1.00 12.34 N ATOM 546 CA TYR A1087 -4.136 -48.937 10.653 1.00 23.31 C ATOM 547 C TYR A1087 -3.612 -49.891 9.584 1.00 73.03 C ATOM 548 O TYR A1087 -4.217 -50.928 9.309 1.00 72.11 O ATOM 549 CB TYR A1087 -5.376 -48.206 10.136 1.00 4.23 C ATOM 550 CG TYR A1087 -5.740 -48.562 8.712 1.00 23.42 C ATOM 551 CD1 TYR A1087 -5.150 -47.906 7.640 1.00 71.33 C ATOM 552 CD2 TYR A1087 -6.674 -49.553 8.441 1.00 14.13 C ATOM 553 CE1 TYR A1087 -5.479 -48.227 6.337 1.00 12.00 C ATOM 554 CE2 TYR A1087 -7.009 -49.882 7.141 1.00 53.21 C ATOM 555 CZ TYR A1087 -6.409 -49.216 6.093 1.00 4.02 C ATOM 556 OH TYR A1087 -6.740 -49.540 4.798 1.00 14.02 O ATOM 0 H TYR A1087 -3.266 -47.029 10.705 1.00 12.34 H new ATOM 0 HA TYR A1087 -4.407 -49.520 11.533 1.00 23.31 H new ATOM 0 HB2 TYR A1087 -6.220 -48.436 10.786 1.00 4.23 H new ATOM 0 HB3 TYR A1087 -5.207 -47.131 10.201 1.00 4.23 H new ATOM 0 HD1 TYR A1087 -4.421 -47.131 7.828 1.00 71.33 H new ATOM 0 HD2 TYR A1087 -7.147 -50.075 9.260 1.00 14.13 H new ATOM 0 HE1 TYR A1087 -5.011 -47.707 5.515 1.00 12.00 H new ATOM 0 HE2 TYR A1087 -7.737 -50.656 6.947 1.00 53.21 H new ATOM 0 HH TYR A1087 -7.408 -50.257 4.801 1.00 14.02 H new ATOM 566 N LYS A1088 -2.482 -49.533 8.983 1.00 41.20 N ATOM 567 CA LYS A1088 -1.872 -50.355 7.946 1.00 15.44 C ATOM 568 C LYS A1088 -0.895 -51.358 8.550 1.00 11.12 C ATOM 569 O LYS A1088 -0.651 -52.422 7.981 1.00 23.01 O ATOM 570 CB LYS A1088 -1.150 -49.472 6.925 1.00 31.30 C ATOM 571 CG LYS A1088 -2.054 -48.954 5.820 1.00 43.34 C ATOM 572 CD LYS A1088 -2.593 -50.086 4.963 1.00 33.30 C ATOM 573 CE LYS A1088 -2.981 -49.599 3.575 1.00 42.43 C ATOM 574 NZ LYS A1088 -1.813 -49.561 2.652 1.00 62.02 N ATOM 0 H LYS A1088 -1.970 -48.677 9.197 1.00 41.20 H new ATOM 0 HA LYS A1088 -2.665 -50.907 7.442 1.00 15.44 H new ATOM 0 HB2 LYS A1088 -0.702 -48.624 7.443 1.00 31.30 H new ATOM 0 HB3 LYS A1088 -0.334 -50.040 6.479 1.00 31.30 H new ATOM 0 HG2 LYS A1088 -2.885 -48.401 6.258 1.00 43.34 H new ATOM 0 HG3 LYS A1088 -1.500 -48.254 5.194 1.00 43.34 H new ATOM 0 HD2 LYS A1088 -1.840 -50.869 4.877 1.00 33.30 H new ATOM 0 HD3 LYS A1088 -3.461 -50.530 5.450 1.00 33.30 H new ATOM 0 HE2 LYS A1088 -3.748 -50.254 3.162 1.00 42.43 H new ATOM 0 HE3 LYS A1088 -3.418 -48.603 3.649 1.00 42.43 H new ATOM 0 HZ1 LYS A1088 -2.120 -49.224 1.717 1.00 62.02 H new ATOM 0 HZ2 LYS A1088 -1.091 -48.917 3.032 1.00 62.02 H new ATOM 0 HZ3 LYS A1088 -1.411 -50.516 2.561 1.00 62.02 H new ATOM 588 N VAL A1089 -0.339 -51.011 9.706 1.00 74.44 N ATOM 589 CA VAL A1089 0.612 -51.882 10.388 1.00 25.11 C ATOM 590 C VAL A1089 -0.096 -52.790 11.387 1.00 33.23 C ATOM 591 O VAL A1089 0.330 -53.920 11.625 1.00 72.25 O ATOM 592 CB VAL A1089 1.690 -51.066 11.127 1.00 23.44 C ATOM 593 CG1 VAL A1089 2.476 -50.209 10.147 1.00 4.30 C ATOM 594 CG2 VAL A1089 1.058 -50.208 12.212 1.00 34.45 C ATOM 0 H VAL A1089 -0.530 -50.134 10.190 1.00 74.44 H new ATOM 0 HA VAL A1089 1.090 -52.492 9.622 1.00 25.11 H new ATOM 0 HB VAL A1089 2.384 -51.759 11.603 1.00 23.44 H new ATOM 0 HG11 VAL A1089 3.233 -49.640 10.687 1.00 4.30 H new ATOM 0 HG12 VAL A1089 2.961 -50.850 9.411 1.00 4.30 H new ATOM 0 HG13 VAL A1089 1.799 -49.522 9.640 1.00 4.30 H new ATOM 0 HG21 VAL A1089 1.834 -49.639 12.724 1.00 34.45 H new ATOM 0 HG22 VAL A1089 0.341 -49.521 11.762 1.00 34.45 H new ATOM 0 HG23 VAL A1089 0.545 -50.848 12.930 1.00 34.45 H new