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 180:sc=-0.00564 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 172 N LEU A1065 2.821 -15.030 10.317 1.00 71.30 N ATOM 173 CA LEU A1065 1.739 -15.974 10.056 1.00 71.32 C ATOM 174 C LEU A1065 2.250 -17.190 9.291 1.00 54.01 C ATOM 175 O LEU A1065 1.725 -18.294 9.438 1.00 14.22 O ATOM 176 CB LEU A1065 0.621 -15.293 9.266 1.00 4.01 C ATOM 177 CG LEU A1065 -0.385 -14.484 10.087 1.00 63.54 C ATOM 178 CD1 LEU A1065 -1.217 -13.589 9.182 1.00 60.23 C ATOM 179 CD2 LEU A1065 -1.283 -15.412 10.894 1.00 51.20 C ATOM 0 HA LEU A1065 1.345 -16.311 11.015 1.00 71.32 H new ATOM 0 HB2 LEU A1065 1.076 -14.630 8.530 1.00 4.01 H new ATOM 0 HB3 LEU A1065 0.076 -16.058 8.713 1.00 4.01 H new ATOM 0 HG LEU A1065 0.168 -13.850 10.781 1.00 63.54 H new ATOM 0 HD11 LEU A1065 -1.927 -13.022 9.784 1.00 60.23 H new ATOM 0 HD12 LEU A1065 -0.561 -12.900 8.649 1.00 60.23 H new ATOM 0 HD13 LEU A1065 -1.760 -14.203 8.463 1.00 60.23 H new ATOM 0 HD21 LEU A1065 -1.992 -14.820 11.472 1.00 51.20 H new ATOM 0 HD22 LEU A1065 -1.827 -16.071 10.217 1.00 51.20 H new ATOM 0 HD23 LEU A1065 -0.673 -16.010 11.571 1.00 51.20 H new ATOM 191 N TYR A1066 3.277 -16.980 8.475 1.00 33.41 N ATOM 192 CA TYR A1066 3.860 -18.058 7.686 1.00 34.44 C ATOM 193 C TYR A1066 4.212 -19.251 8.570 1.00 35.42 C ATOM 194 O TYR A1066 4.267 -20.390 8.103 1.00 32.03 O ATOM 195 CB TYR A1066 5.109 -17.567 6.953 1.00 43.12 C ATOM 196 CG TYR A1066 6.272 -17.270 7.872 1.00 2.52 C ATOM 197 CD1 TYR A1066 6.351 -16.063 8.557 1.00 22.23 C ATOM 198 CD2 TYR A1066 7.292 -18.195 8.055 1.00 54.02 C ATOM 199 CE1 TYR A1066 7.413 -15.787 9.397 1.00 31.34 C ATOM 200 CE2 TYR A1066 8.357 -17.928 8.894 1.00 14.22 C ATOM 201 CZ TYR A1066 8.413 -16.724 9.562 1.00 42.24 C ATOM 202 OH TYR A1066 9.471 -16.453 10.398 1.00 63.54 O ATOM 0 H TYR A1066 3.723 -16.072 8.343 1.00 33.41 H new ATOM 0 HA TYR A1066 3.119 -18.377 6.953 1.00 34.44 H new ATOM 0 HB2 TYR A1066 5.414 -18.321 6.227 1.00 43.12 H new ATOM 0 HB3 TYR A1066 4.860 -16.666 6.392 1.00 43.12 H new ATOM 0 HD1 TYR A1066 5.569 -15.329 8.431 1.00 22.23 H new ATOM 0 HD2 TYR A1066 7.252 -19.139 7.532 1.00 54.02 H new ATOM 0 HE1 TYR A1066 7.460 -14.844 9.921 1.00 31.34 H new ATOM 0 HE2 TYR A1066 9.141 -18.659 9.025 1.00 14.22 H new ATOM 0 HH TYR A1066 10.087 -17.215 10.404 1.00 63.54 H new ATOM 212 N LEU A1067 4.449 -18.982 9.848 1.00 31.43 N ATOM 213 CA LEU A1067 4.796 -20.031 10.800 1.00 33.43 C ATOM 214 C LEU A1067 3.555 -20.809 11.230 1.00 42.44 C ATOM 215 O LEU A1067 3.593 -22.032 11.366 1.00 4.44 O ATOM 216 CB LEU A1067 5.484 -19.430 12.026 1.00 42.43 C ATOM 217 CG LEU A1067 6.669 -18.505 11.743 1.00 63.44 C ATOM 218 CD1 LEU A1067 6.707 -17.364 12.749 1.00 14.41 C ATOM 219 CD2 LEU A1067 7.974 -19.286 11.771 1.00 33.31 C ATOM 0 H LEU A1067 4.407 -18.045 10.250 1.00 31.43 H new ATOM 0 HA LEU A1067 5.483 -20.720 10.308 1.00 33.43 H new ATOM 0 HB2 LEU A1067 4.742 -18.873 12.598 1.00 42.43 H new ATOM 0 HB3 LEU A1067 5.829 -20.246 12.661 1.00 42.43 H new ATOM 0 HG LEU A1067 6.544 -18.081 10.747 1.00 63.44 H new ATOM 0 HD11 LEU A1067 7.556 -16.716 12.532 1.00 14.41 H new ATOM 0 HD12 LEU A1067 5.784 -16.788 12.681 1.00 14.41 H new ATOM 0 HD13 LEU A1067 6.808 -17.770 13.756 1.00 14.41 H new ATOM 0 HD21 LEU A1067 8.806 -18.612 11.568 1.00 33.31 H new ATOM 0 HD22 LEU A1067 8.106 -19.739 12.754 1.00 33.31 H new ATOM 0 HD23 LEU A1067 7.947 -20.068 11.012 1.00 33.31 H new ATOM 231 N TYR A1068 2.457 -20.090 11.441 1.00 73.41 N ATOM 232 CA TYR A1068 1.205 -20.712 11.855 1.00 54.44 C ATOM 233 C TYR A1068 0.604 -21.534 10.720 1.00 30.32 C ATOM 234 O TYR A1068 0.016 -22.592 10.948 1.00 74.22 O ATOM 235 CB TYR A1068 0.208 -19.644 12.310 1.00 61.31 C ATOM 236 CG TYR A1068 -1.018 -19.547 11.431 1.00 32.43 C ATOM 237 CD1 TYR A1068 -2.075 -20.437 11.578 1.00 42.11 C ATOM 238 CD2 TYR A1068 -1.119 -18.567 10.452 1.00 2.01 C ATOM 239 CE1 TYR A1068 -3.197 -20.353 10.777 1.00 41.14 C ATOM 240 CE2 TYR A1068 -2.238 -18.473 9.647 1.00 32.52 C ATOM 241 CZ TYR A1068 -3.274 -19.369 9.813 1.00 65.10 C ATOM 242 OH TYR A1068 -4.390 -19.281 9.013 1.00 73.15 O ATOM 0 H TYR A1068 2.409 -19.077 11.332 1.00 73.41 H new ATOM 0 HA TYR A1068 1.418 -21.380 12.689 1.00 54.44 H new ATOM 0 HB2 TYR A1068 -0.104 -19.862 13.331 1.00 61.31 H new ATOM 0 HB3 TYR A1068 0.709 -18.676 12.329 1.00 61.31 H new ATOM 0 HD1 TYR A1068 -2.018 -21.208 12.332 1.00 42.11 H new ATOM 0 HD2 TYR A1068 -0.308 -17.866 10.318 1.00 2.01 H new ATOM 0 HE1 TYR A1068 -4.009 -21.053 10.904 1.00 41.14 H new ATOM 0 HE2 TYR A1068 -2.301 -17.703 8.892 1.00 32.52 H new ATOM 0 HH TYR A1068 -4.286 -18.534 8.387 1.00 73.15 H new ATOM 252 N VAL A1069 0.756 -21.042 9.495 1.00 43.31 N ATOM 253 CA VAL A1069 0.230 -21.731 8.323 1.00 12.31 C ATOM 254 C VAL A1069 1.069 -22.957 7.984 1.00 54.40 C ATOM 255 O VAL A1069 0.553 -23.961 7.491 1.00 4.24 O ATOM 256 CB VAL A1069 0.183 -20.798 7.098 1.00 21.23 C ATOM 257 CG1 VAL A1069 1.590 -20.437 6.648 1.00 1.22 C ATOM 258 CG2 VAL A1069 -0.598 -21.447 5.965 1.00 55.23 C ATOM 0 H VAL A1069 1.240 -20.168 9.288 1.00 43.31 H new ATOM 0 HA VAL A1069 -0.784 -22.046 8.569 1.00 12.31 H new ATOM 0 HB VAL A1069 -0.329 -19.878 7.382 1.00 21.23 H new ATOM 0 HG11 VAL A1069 1.537 -19.778 5.782 1.00 1.22 H new ATOM 0 HG12 VAL A1069 2.112 -19.930 7.459 1.00 1.22 H new ATOM 0 HG13 VAL A1069 2.131 -21.345 6.380 1.00 1.22 H new ATOM 0 HG21 VAL A1069 -0.622 -20.775 5.107 1.00 55.23 H new ATOM 0 HG22 VAL A1069 -0.116 -22.382 5.680 1.00 55.23 H new ATOM 0 HG23 VAL A1069 -1.617 -21.650 6.295 1.00 55.23 H new ATOM 268 N LEU A1070 2.368 -22.870 8.249 1.00 43.43 N ATOM 269 CA LEU A1070 3.282 -23.972 7.973 1.00 20.32 C ATOM 270 C LEU A1070 3.123 -25.083 9.007 1.00 71.01 C ATOM 271 O LEU A1070 3.231 -26.266 8.683 1.00 12.43 O ATOM 272 CB LEU A1070 4.728 -23.472 7.961 1.00 24.42 C ATOM 273 CG LEU A1070 5.755 -24.406 7.320 1.00 41.33 C ATOM 274 CD1 LEU A1070 5.648 -24.355 5.803 1.00 41.12 C ATOM 275 CD2 LEU A1070 7.162 -24.039 7.769 1.00 23.23 C ATOM 0 H LEU A1070 2.812 -22.046 8.655 1.00 43.43 H new ATOM 0 HA LEU A1070 3.037 -24.377 6.991 1.00 20.32 H new ATOM 0 HB2 LEU A1070 4.757 -22.517 7.436 1.00 24.42 H new ATOM 0 HB3 LEU A1070 5.033 -23.279 8.989 1.00 24.42 H new ATOM 0 HG LEU A1070 5.545 -25.425 7.645 1.00 41.33 H new ATOM 0 HD11 LEU A1070 6.386 -25.026 5.363 1.00 41.12 H new ATOM 0 HD12 LEU A1070 4.649 -24.665 5.498 1.00 41.12 H new ATOM 0 HD13 LEU A1070 5.832 -23.337 5.459 1.00 41.12 H new ATOM 0 HD21 LEU A1070 7.880 -24.714 7.303 1.00 23.23 H new ATOM 0 HD22 LEU A1070 7.383 -23.014 7.473 1.00 23.23 H new ATOM 0 HD23 LEU A1070 7.232 -24.126 8.853 1.00 23.23 H new ATOM 287 N SER A1071 2.866 -24.694 10.251 1.00 12.22 N ATOM 288 CA SER A1071 2.694 -25.656 11.333 1.00 51.45 C ATOM 289 C SER A1071 1.344 -26.358 11.226 1.00 13.20 C ATOM 290 O SER A1071 1.187 -27.497 11.665 1.00 61.34 O ATOM 291 CB SER A1071 2.812 -24.957 12.689 1.00 74.41 C ATOM 292 OG SER A1071 2.336 -25.788 13.734 1.00 40.14 O ATOM 0 H SER A1071 2.772 -23.719 10.535 1.00 12.22 H new ATOM 0 HA SER A1071 3.481 -26.405 11.249 1.00 51.45 H new ATOM 0 HB2 SER A1071 3.853 -24.692 12.876 1.00 74.41 H new ATOM 0 HB3 SER A1071 2.244 -24.027 12.673 1.00 74.41 H new ATOM 0 HG SER A1071 2.423 -25.319 14.590 1.00 40.14 H new ATOM 298 N GLY A1072 0.370 -25.669 10.639 1.00 32.40 N ATOM 299 CA GLY A1072 -0.954 -26.242 10.484 1.00 1.32 C ATOM 300 C GLY A1072 -1.020 -27.255 9.359 1.00 24.41 C ATOM 301 O GLY A1072 -1.707 -28.271 9.470 1.00 41.41 O ATOM 0 H GLY A1072 0.474 -24.725 10.268 1.00 32.40 H new ATOM 0 HA2 GLY A1072 -1.251 -26.721 11.417 1.00 1.32 H new ATOM 0 HA3 GLY A1072 -1.672 -25.444 10.293 1.00 1.32 H new ATOM 305 N ILE A1073 -0.305 -26.980 8.274 1.00 10.21 N ATOM 306 CA ILE A1073 -0.286 -27.876 7.124 1.00 12.02 C ATOM 307 C ILE A1073 0.562 -29.111 7.404 1.00 33.12 C ATOM 308 O ILE A1073 0.285 -30.196 6.894 1.00 24.34 O ATOM 309 CB ILE A1073 0.255 -27.168 5.869 1.00 15.34 C ATOM 310 CG1 ILE A1073 1.735 -26.823 6.048 1.00 4.31 C ATOM 311 CG2 ILE A1073 -0.555 -25.915 5.575 1.00 52.41 C ATOM 312 CD1 ILE A1073 2.357 -26.173 4.833 1.00 14.44 C ATOM 0 H ILE A1073 0.269 -26.144 8.167 1.00 10.21 H new ATOM 0 HA ILE A1073 -1.317 -28.180 6.943 1.00 12.02 H new ATOM 0 HB ILE A1073 0.160 -27.845 5.020 1.00 15.34 H new ATOM 0 HG12 ILE A1073 1.843 -26.155 6.902 1.00 4.31 H new ATOM 0 HG13 ILE A1073 2.286 -27.734 6.284 1.00 4.31 H new ATOM 0 HG21 ILE A1073 -0.159 -25.426 4.685 1.00 52.41 H new ATOM 0 HG22 ILE A1073 -1.597 -26.187 5.407 1.00 52.41 H new ATOM 0 HG23 ILE A1073 -0.490 -25.233 6.422 1.00 52.41 H new ATOM 0 HD11 ILE A1073 3.406 -25.957 5.033 1.00 14.44 H new ATOM 0 HD12 ILE A1073 2.282 -26.848 3.981 1.00 14.44 H new ATOM 0 HD13 ILE A1073 1.832 -25.245 4.608 1.00 14.44 H new ATOM 324 N GLY A1074 1.598 -28.939 8.220 1.00 72.23 N ATOM 325 CA GLY A1074 2.471 -30.049 8.555 1.00 24.12 C ATOM 326 C GLY A1074 1.842 -30.998 9.556 1.00 74.12 C ATOM 327 O GLY A1074 2.084 -32.204 9.514 1.00 74.55 O ATOM 0 H GLY A1074 1.848 -28.051 8.655 1.00 72.23 H new ATOM 0 HA2 GLY A1074 2.722 -30.597 7.647 1.00 24.12 H new ATOM 0 HA3 GLY A1074 3.405 -29.663 8.962 1.00 24.12 H new ATOM 331 N GLY A1075 1.033 -30.454 10.459 1.00 41.23 N ATOM 332 CA GLY A1075 0.382 -31.276 11.463 1.00 13.33 C ATOM 333 C GLY A1075 -0.781 -32.067 10.899 1.00 0.23 C ATOM 334 O GLY A1075 -1.064 -33.177 11.352 1.00 34.32 O ATOM 0 H GLY A1075 0.816 -29.459 10.514 1.00 41.23 H new ATOM 0 HA2 GLY A1075 1.110 -31.963 11.893 1.00 13.33 H new ATOM 0 HA3 GLY A1075 0.026 -30.640 12.274 1.00 13.33 H new ATOM 338 N LEU A1076 -1.459 -31.497 9.908 1.00 70.15 N ATOM 339 CA LEU A1076 -2.599 -32.156 9.282 1.00 74.31 C ATOM 340 C LEU A1076 -2.141 -33.304 8.388 1.00 65.13 C ATOM 341 O LEU A1076 -2.779 -34.356 8.335 1.00 0.11 O ATOM 342 CB LEU A1076 -3.409 -31.149 8.465 1.00 12.03 C ATOM 343 CG LEU A1076 -4.375 -30.264 9.254 1.00 62.31 C ATOM 344 CD1 LEU A1076 -4.536 -28.913 8.577 1.00 44.23 C ATOM 345 CD2 LEU A1076 -5.724 -30.951 9.406 1.00 74.22 C ATOM 0 H LEU A1076 -1.238 -30.579 9.521 1.00 70.15 H new ATOM 0 HA LEU A1076 -3.230 -32.565 10.071 1.00 74.31 H new ATOM 0 HB2 LEU A1076 -2.713 -30.504 7.928 1.00 12.03 H new ATOM 0 HB3 LEU A1076 -3.980 -31.696 7.715 1.00 12.03 H new ATOM 0 HG LEU A1076 -3.959 -30.101 10.248 1.00 62.31 H new ATOM 0 HD11 LEU A1076 -5.227 -28.297 9.153 1.00 44.23 H new ATOM 0 HD12 LEU A1076 -3.567 -28.416 8.521 1.00 44.23 H new ATOM 0 HD13 LEU A1076 -4.929 -29.055 7.570 1.00 44.23 H new ATOM 0 HD21 LEU A1076 -6.399 -30.307 9.970 1.00 74.22 H new ATOM 0 HD22 LEU A1076 -6.147 -31.145 8.420 1.00 74.22 H new ATOM 0 HD23 LEU A1076 -5.594 -31.894 9.937 1.00 74.22 H new ATOM 357 N LEU A1077 -1.031 -33.096 7.688 1.00 43.21 N ATOM 358 CA LEU A1077 -0.485 -34.114 6.798 1.00 3.54 C ATOM 359 C LEU A1077 0.076 -35.288 7.593 1.00 33.13 C ATOM 360 O LEU A1077 -0.030 -36.442 7.174 1.00 41.14 O ATOM 361 CB LEU A1077 0.606 -33.512 5.912 1.00 73.45 C ATOM 362 CG LEU A1077 0.768 -34.137 4.526 1.00 4.12 C ATOM 363 CD1 LEU A1077 -0.282 -33.591 3.570 1.00 12.00 C ATOM 364 CD2 LEU A1077 2.167 -33.884 3.985 1.00 73.42 C ATOM 0 H LEU A1077 -0.491 -32.231 7.720 1.00 43.21 H new ATOM 0 HA LEU A1077 -1.294 -34.482 6.167 1.00 3.54 H new ATOM 0 HB2 LEU A1077 0.399 -32.449 5.787 1.00 73.45 H new ATOM 0 HB3 LEU A1077 1.558 -33.592 6.438 1.00 73.45 H new ATOM 0 HG LEU A1077 0.626 -35.214 4.615 1.00 4.12 H new ATOM 0 HD11 LEU A1077 -0.152 -34.046 2.588 1.00 12.00 H new ATOM 0 HD12 LEU A1077 -1.277 -33.825 3.950 1.00 12.00 H new ATOM 0 HD13 LEU A1077 -0.171 -32.510 3.486 1.00 12.00 H new ATOM 0 HD21 LEU A1077 2.263 -34.336 2.998 1.00 73.42 H new ATOM 0 HD22 LEU A1077 2.340 -32.810 3.910 1.00 73.42 H new ATOM 0 HD23 LEU A1077 2.903 -34.324 4.659 1.00 73.42 H new ATOM 376 N LEU A1078 0.672 -34.986 8.741 1.00 35.44 N ATOM 377 CA LEU A1078 1.250 -36.018 9.596 1.00 2.40 C ATOM 378 C LEU A1078 0.158 -36.792 10.328 1.00 12.13 C ATOM 379 O LEU A1078 0.342 -37.956 10.687 1.00 74.40 O ATOM 380 CB LEU A1078 2.210 -35.390 10.607 1.00 70.21 C ATOM 381 CG LEU A1078 3.697 -35.461 10.255 1.00 41.33 C ATOM 382 CD1 LEU A1078 3.945 -34.881 8.871 1.00 2.43 C ATOM 383 CD2 LEU A1078 4.528 -34.729 11.298 1.00 43.04 C ATOM 0 H LEU A1078 0.768 -34.037 9.101 1.00 35.44 H new ATOM 0 HA LEU A1078 1.801 -36.714 8.963 1.00 2.40 H new ATOM 0 HB2 LEU A1078 1.937 -34.342 10.735 1.00 70.21 H new ATOM 0 HB3 LEU A1078 2.062 -35.878 11.570 1.00 70.21 H new ATOM 0 HG LEU A1078 4.000 -36.508 10.248 1.00 41.33 H new ATOM 0 HD11 LEU A1078 5.008 -34.940 8.637 1.00 2.43 H new ATOM 0 HD12 LEU A1078 3.379 -35.448 8.132 1.00 2.43 H new ATOM 0 HD13 LEU A1078 3.626 -33.839 8.851 1.00 2.43 H new ATOM 0 HD21 LEU A1078 5.583 -34.790 11.031 1.00 43.04 H new ATOM 0 HD22 LEU A1078 4.224 -33.683 11.337 1.00 43.04 H new ATOM 0 HD23 LEU A1078 4.374 -35.189 12.274 1.00 43.04 H new ATOM 395 N LEU A1079 -0.979 -36.141 10.544 1.00 11.23 N ATOM 396 CA LEU A1079 -2.102 -36.769 11.230 1.00 31.10 C ATOM 397 C LEU A1079 -2.802 -37.776 10.322 1.00 42.41 C ATOM 398 O LEU A1079 -3.229 -38.840 10.771 1.00 75.21 O ATOM 399 CB LEU A1079 -3.100 -35.707 11.696 1.00 51.45 C ATOM 400 CG LEU A1079 -3.964 -36.079 12.902 1.00 73.12 C ATOM 401 CD1 LEU A1079 -4.869 -37.254 12.566 1.00 32.22 C ATOM 402 CD2 LEU A1079 -3.089 -36.404 14.104 1.00 22.42 C ATOM 0 H LEU A1079 -1.148 -35.178 10.254 1.00 11.23 H new ATOM 0 HA LEU A1079 -1.713 -37.300 12.099 1.00 31.10 H new ATOM 0 HB2 LEU A1079 -2.547 -34.799 11.937 1.00 51.45 H new ATOM 0 HB3 LEU A1079 -3.760 -35.467 10.862 1.00 51.45 H new ATOM 0 HG LEU A1079 -4.591 -35.224 13.155 1.00 73.12 H new ATOM 0 HD11 LEU A1079 -5.477 -37.505 13.435 1.00 32.22 H new ATOM 0 HD12 LEU A1079 -5.520 -36.986 11.734 1.00 32.22 H new ATOM 0 HD13 LEU A1079 -4.260 -38.114 12.288 1.00 32.22 H new ATOM 0 HD21 LEU A1079 -3.720 -36.666 14.953 1.00 22.42 H new ATOM 0 HD22 LEU A1079 -2.437 -37.244 13.863 1.00 22.42 H new ATOM 0 HD23 LEU A1079 -2.482 -35.535 14.358 1.00 22.42 H new ATOM 414 N LEU A1080 -2.914 -37.432 9.044 1.00 74.30 N ATOM 415 CA LEU A1080 -3.560 -38.307 8.071 1.00 72.34 C ATOM 416 C LEU A1080 -2.672 -39.502 7.739 1.00 52.35 C ATOM 417 O LEU A1080 -3.159 -40.618 7.550 1.00 70.15 O ATOM 418 CB LEU A1080 -3.886 -37.530 6.795 1.00 0.21 C ATOM 419 CG LEU A1080 -5.077 -38.042 5.982 1.00 63.31 C ATOM 420 CD1 LEU A1080 -6.352 -37.981 6.808 1.00 62.44 C ATOM 421 CD2 LEU A1080 -5.231 -37.241 4.699 1.00 53.41 C ATOM 0 H LEU A1080 -2.566 -36.555 8.657 1.00 74.30 H new ATOM 0 HA LEU A1080 -4.486 -38.677 8.511 1.00 72.34 H new ATOM 0 HB2 LEU A1080 -4.076 -36.491 7.065 1.00 0.21 H new ATOM 0 HB3 LEU A1080 -3.004 -37.537 6.154 1.00 0.21 H new ATOM 0 HG LEU A1080 -4.891 -39.082 5.716 1.00 63.31 H new ATOM 0 HD11 LEU A1080 -7.188 -38.349 6.214 1.00 62.44 H new ATOM 0 HD12 LEU A1080 -6.239 -38.600 7.698 1.00 62.44 H new ATOM 0 HD13 LEU A1080 -6.544 -36.950 7.105 1.00 62.44 H new ATOM 0 HD21 LEU A1080 -6.083 -37.619 4.134 1.00 53.41 H new ATOM 0 HD22 LEU A1080 -5.395 -36.191 4.943 1.00 53.41 H new ATOM 0 HD23 LEU A1080 -4.326 -37.337 4.099 1.00 53.41 H new ATOM 433 N LEU A1081 -1.367 -39.262 7.672 1.00 73.30 N ATOM 434 CA LEU A1081 -0.409 -40.319 7.366 1.00 3.45 C ATOM 435 C LEU A1081 -0.186 -41.220 8.576 1.00 44.14 C ATOM 436 O LEU A1081 0.039 -42.422 8.435 1.00 13.25 O ATOM 437 CB LEU A1081 0.921 -39.714 6.913 1.00 5.33 C ATOM 438 CG LEU A1081 2.043 -39.706 7.951 1.00 63.51 C ATOM 439 CD1 LEU A1081 2.744 -41.056 7.989 1.00 4.42 C ATOM 440 CD2 LEU A1081 3.038 -38.594 7.654 1.00 72.21 C ATOM 0 H LEU A1081 -0.948 -38.345 7.825 1.00 73.30 H new ATOM 0 HA LEU A1081 -0.820 -40.924 6.558 1.00 3.45 H new ATOM 0 HB2 LEU A1081 1.267 -40.263 6.037 1.00 5.33 H new ATOM 0 HB3 LEU A1081 0.740 -38.687 6.595 1.00 5.33 H new ATOM 0 HG LEU A1081 1.604 -39.520 8.931 1.00 63.51 H new ATOM 0 HD11 LEU A1081 3.540 -41.032 8.733 1.00 4.42 H new ATOM 0 HD12 LEU A1081 2.025 -41.832 8.251 1.00 4.42 H new ATOM 0 HD13 LEU A1081 3.170 -41.272 7.009 1.00 4.42 H new ATOM 0 HD21 LEU A1081 3.829 -38.604 8.404 1.00 72.21 H new ATOM 0 HD22 LEU A1081 3.472 -38.748 6.666 1.00 72.21 H new ATOM 0 HD23 LEU A1081 2.527 -37.632 7.679 1.00 72.21 H new ATOM 452 N ILE A1082 -0.251 -40.630 9.766 1.00 54.44 N ATOM 453 CA ILE A1082 -0.058 -41.379 11.001 1.00 12.10 C ATOM 454 C ILE A1082 -1.221 -42.334 11.250 1.00 71.20 C ATOM 455 O ILE A1082 -1.031 -43.442 11.753 1.00 11.43 O ATOM 456 CB ILE A1082 0.090 -40.439 12.212 1.00 23.54 C ATOM 457 CG1 ILE A1082 1.539 -39.971 12.347 1.00 62.13 C ATOM 458 CG2 ILE A1082 -0.368 -41.139 13.484 1.00 14.42 C ATOM 459 CD1 ILE A1082 1.688 -38.685 13.130 1.00 53.43 C ATOM 0 H ILE A1082 -0.436 -39.636 9.900 1.00 54.44 H new ATOM 0 HA ILE A1082 0.861 -41.952 10.884 1.00 12.10 H new ATOM 0 HB ILE A1082 -0.541 -39.564 12.055 1.00 23.54 H new ATOM 0 HG12 ILE A1082 2.121 -40.753 12.834 1.00 62.13 H new ATOM 0 HG13 ILE A1082 1.962 -39.832 11.352 1.00 62.13 H new ATOM 0 HG21 ILE A1082 -0.258 -40.463 14.332 1.00 14.42 H new ATOM 0 HG22 ILE A1082 -1.414 -41.428 13.384 1.00 14.42 H new ATOM 0 HG23 ILE A1082 0.240 -42.029 13.649 1.00 14.42 H new ATOM 0 HD11 ILE A1082 2.742 -38.413 13.186 1.00 53.43 H new ATOM 0 HD12 ILE A1082 1.134 -37.889 12.632 1.00 53.43 H new ATOM 0 HD13 ILE A1082 1.296 -38.825 14.137 1.00 53.43 H new ATOM 471 N PHE A1083 -2.424 -41.897 10.896 1.00 34.53 N ATOM 472 CA PHE A1083 -3.619 -42.714 11.081 1.00 12.31 C ATOM 473 C PHE A1083 -3.654 -43.862 10.075 1.00 64.13 C ATOM 474 O PHE A1083 -4.083 -44.969 10.398 1.00 22.45 O ATOM 475 CB PHE A1083 -4.877 -41.855 10.935 1.00 54.44 C ATOM 476 CG PHE A1083 -5.407 -41.343 12.243 1.00 44.52 C ATOM 477 CD1 PHE A1083 -4.559 -40.747 13.164 1.00 22.31 C ATOM 478 CD2 PHE A1083 -6.753 -41.455 12.552 1.00 73.23 C ATOM 479 CE1 PHE A1083 -5.045 -40.274 14.369 1.00 72.35 C ATOM 480 CE2 PHE A1083 -7.243 -40.983 13.755 1.00 4.42 C ATOM 481 CZ PHE A1083 -6.388 -40.393 14.665 1.00 11.42 C ATOM 0 H PHE A1083 -2.598 -40.982 10.480 1.00 34.53 H new ATOM 0 HA PHE A1083 -3.589 -43.135 12.086 1.00 12.31 H new ATOM 0 HB2 PHE A1083 -4.656 -41.008 10.285 1.00 54.44 H new ATOM 0 HB3 PHE A1083 -5.653 -42.441 10.442 1.00 54.44 H new ATOM 0 HD1 PHE A1083 -3.507 -40.651 12.938 1.00 22.31 H new ATOM 0 HD2 PHE A1083 -7.427 -41.916 11.845 1.00 73.23 H new ATOM 0 HE1 PHE A1083 -4.374 -39.812 15.078 1.00 72.35 H new ATOM 0 HE2 PHE A1083 -8.295 -41.076 13.983 1.00 4.42 H new ATOM 0 HZ PHE A1083 -6.769 -40.025 15.606 1.00 11.42 H new ATOM 491 N ILE A1084 -3.199 -43.588 8.858 1.00 21.03 N ATOM 492 CA ILE A1084 -3.178 -44.597 7.806 1.00 0.15 C ATOM 493 C ILE A1084 -2.061 -45.609 8.038 1.00 41.41 C ATOM 494 O ILE A1084 -2.231 -46.803 7.791 1.00 70.04 O ATOM 495 CB ILE A1084 -2.997 -43.958 6.416 1.00 10.22 C ATOM 496 CG1 ILE A1084 -4.112 -42.945 6.147 1.00 72.23 C ATOM 497 CG2 ILE A1084 -2.977 -45.031 5.339 1.00 54.10 C ATOM 498 CD1 ILE A1084 -5.368 -43.567 5.578 1.00 33.42 C ATOM 0 H ILE A1084 -2.840 -42.676 8.575 1.00 21.03 H new ATOM 0 HA ILE A1084 -4.140 -45.108 7.839 1.00 0.15 H new ATOM 0 HB ILE A1084 -2.042 -43.432 6.395 1.00 10.22 H new ATOM 0 HG12 ILE A1084 -4.359 -42.433 7.077 1.00 72.23 H new ATOM 0 HG13 ILE A1084 -3.745 -42.188 5.454 1.00 72.23 H new ATOM 0 HG21 ILE A1084 -2.848 -44.564 4.363 1.00 54.10 H new ATOM 0 HG22 ILE A1084 -2.151 -45.717 5.525 1.00 54.10 H new ATOM 0 HG23 ILE A1084 -3.917 -45.582 5.357 1.00 54.10 H new ATOM 0 HD11 ILE A1084 -6.115 -42.791 5.412 1.00 33.42 H new ATOM 0 HD12 ILE A1084 -5.136 -44.055 4.631 1.00 33.42 H new ATOM 0 HD13 ILE A1084 -5.759 -44.304 6.280 1.00 33.42 H new ATOM 510 N VAL A1085 -0.919 -45.123 8.514 1.00 11.05 N ATOM 511 CA VAL A1085 0.225 -45.986 8.783 1.00 54.15 C ATOM 512 C VAL A1085 -0.041 -46.896 9.976 1.00 52.12 C ATOM 513 O VAL A1085 0.481 -48.010 10.049 1.00 20.41 O ATOM 514 CB VAL A1085 1.498 -45.160 9.053 1.00 20.44 C ATOM 515 CG1 VAL A1085 2.592 -46.043 9.634 1.00 71.22 C ATOM 516 CG2 VAL A1085 1.971 -44.478 7.779 1.00 70.30 C ATOM 0 H VAL A1085 -0.762 -44.137 8.721 1.00 11.05 H new ATOM 0 HA VAL A1085 0.378 -46.596 7.893 1.00 54.15 H new ATOM 0 HB VAL A1085 1.261 -44.387 9.784 1.00 20.44 H new ATOM 0 HG11 VAL A1085 3.484 -45.444 9.819 1.00 71.22 H new ATOM 0 HG12 VAL A1085 2.248 -46.479 10.572 1.00 71.22 H new ATOM 0 HG13 VAL A1085 2.830 -46.839 8.929 1.00 71.22 H new ATOM 0 HG21 VAL A1085 2.871 -43.899 7.989 1.00 70.30 H new ATOM 0 HG22 VAL A1085 2.192 -45.232 7.023 1.00 70.30 H new ATOM 0 HG23 VAL A1085 1.190 -43.813 7.411 1.00 70.30 H new ATOM 526 N LEU A1086 -0.855 -46.416 10.909 1.00 70.22 N ATOM 527 CA LEU A1086 -1.192 -47.188 12.100 1.00 64.52 C ATOM 528 C LEU A1086 -2.254 -48.237 11.788 1.00 11.40 C ATOM 529 O LEU A1086 -2.166 -49.379 12.242 1.00 42.31 O ATOM 530 CB LEU A1086 -1.687 -46.259 13.211 1.00 14.55 C ATOM 531 CG LEU A1086 -0.612 -45.458 13.946 1.00 33.43 C ATOM 532 CD1 LEU A1086 -1.248 -44.437 14.875 1.00 4.22 C ATOM 533 CD2 LEU A1086 0.307 -46.389 14.724 1.00 30.40 C ATOM 0 H LEU A1086 -1.294 -45.496 10.864 1.00 70.22 H new ATOM 0 HA LEU A1086 -0.291 -47.700 12.437 1.00 64.52 H new ATOM 0 HB2 LEU A1086 -2.402 -45.559 12.779 1.00 14.55 H new ATOM 0 HB3 LEU A1086 -2.229 -46.858 13.943 1.00 14.55 H new ATOM 0 HG LEU A1086 -0.015 -44.924 13.207 1.00 33.43 H new ATOM 0 HD11 LEU A1086 -0.467 -43.877 15.389 1.00 4.22 H new ATOM 0 HD12 LEU A1086 -1.864 -43.751 14.294 1.00 4.22 H new ATOM 0 HD13 LEU A1086 -1.869 -44.950 15.609 1.00 4.22 H new ATOM 0 HD21 LEU A1086 1.066 -45.802 15.241 1.00 30.40 H new ATOM 0 HD22 LEU A1086 -0.277 -46.951 15.453 1.00 30.40 H new ATOM 0 HD23 LEU A1086 0.791 -47.082 14.035 1.00 30.40 H new ATOM 545 N TYR A1087 -3.254 -47.844 11.009 1.00 34.14 N ATOM 546 CA TYR A1087 -4.334 -48.750 10.635 1.00 11.11 C ATOM 547 C TYR A1087 -3.864 -49.755 9.586 1.00 64.15 C ATOM 548 O TYR A1087 -4.525 -50.762 9.333 1.00 42.44 O ATOM 549 CB TYR A1087 -5.529 -47.960 10.100 1.00 0.22 C ATOM 550 CG TYR A1087 -6.032 -48.454 8.762 1.00 71.03 C ATOM 551 CD1 TYR A1087 -7.004 -49.444 8.686 1.00 12.32 C ATOM 552 CD2 TYR A1087 -5.535 -47.931 7.575 1.00 24.12 C ATOM 553 CE1 TYR A1087 -7.466 -49.898 7.465 1.00 33.33 C ATOM 554 CE2 TYR A1087 -5.991 -48.378 6.350 1.00 31.14 C ATOM 555 CZ TYR A1087 -6.957 -49.363 6.301 1.00 41.23 C ATOM 556 OH TYR A1087 -7.415 -49.812 5.083 1.00 42.32 O ATOM 0 H TYR A1087 -3.340 -46.904 10.623 1.00 34.14 H new ATOM 0 HA TYR A1087 -4.639 -49.298 11.527 1.00 11.11 H new ATOM 0 HB2 TYR A1087 -6.341 -48.011 10.825 1.00 0.22 H new ATOM 0 HB3 TYR A1087 -5.248 -46.911 10.008 1.00 0.22 H new ATOM 0 HD1 TYR A1087 -7.405 -49.866 9.596 1.00 12.32 H new ATOM 0 HD2 TYR A1087 -4.778 -47.161 7.610 1.00 24.12 H new ATOM 0 HE1 TYR A1087 -8.222 -50.668 7.423 1.00 33.33 H new ATOM 0 HE2 TYR A1087 -5.594 -47.960 5.437 1.00 31.14 H new ATOM 0 HH TYR A1087 -6.955 -49.332 4.363 1.00 42.32 H new ATOM 566 N LYS A1088 -2.715 -49.473 8.981 1.00 2.45 N ATOM 567 CA LYS A1088 -2.153 -50.351 7.961 1.00 51.24 C ATOM 568 C LYS A1088 -1.065 -51.243 8.551 1.00 55.32 C ATOM 569 O LYS A1088 -0.733 -52.287 7.990 1.00 12.01 O ATOM 570 CB LYS A1088 -1.579 -49.524 6.808 1.00 11.33 C ATOM 571 CG LYS A1088 -2.635 -49.008 5.845 1.00 43.32 C ATOM 572 CD LYS A1088 -3.397 -50.148 5.190 1.00 45.00 C ATOM 573 CE LYS A1088 -3.984 -49.728 3.851 1.00 13.45 C ATOM 574 NZ LYS A1088 -2.997 -49.864 2.745 1.00 42.03 N ATOM 0 H LYS A1088 -2.155 -48.644 9.179 1.00 2.45 H new ATOM 0 HA LYS A1088 -2.954 -50.986 7.582 1.00 51.24 H new ATOM 0 HB2 LYS A1088 -1.028 -48.677 7.218 1.00 11.33 H new ATOM 0 HB3 LYS A1088 -0.863 -50.133 6.256 1.00 11.33 H new ATOM 0 HG2 LYS A1088 -3.332 -48.363 6.380 1.00 43.32 H new ATOM 0 HG3 LYS A1088 -2.161 -48.397 5.077 1.00 43.32 H new ATOM 0 HD2 LYS A1088 -2.730 -50.998 5.046 1.00 45.00 H new ATOM 0 HD3 LYS A1088 -4.197 -50.480 5.851 1.00 45.00 H new ATOM 0 HE2 LYS A1088 -4.861 -50.337 3.632 1.00 13.45 H new ATOM 0 HE3 LYS A1088 -4.322 -48.693 3.911 1.00 13.45 H new ATOM 0 HZ1 LYS A1088 -3.436 -49.568 1.850 1.00 42.03 H new ATOM 0 HZ2 LYS A1088 -2.171 -49.263 2.941 1.00 42.03 H new ATOM 0 HZ3 LYS A1088 -2.694 -50.856 2.670 1.00 42.03 H new ATOM 588 N VAL A1089 -0.515 -50.825 9.686 1.00 62.34 N ATOM 589 CA VAL A1089 0.533 -51.588 10.354 1.00 1.31 C ATOM 590 C VAL A1089 -0.057 -52.574 11.355 1.00 34.04 C ATOM 591 O VAL A1089 0.460 -53.676 11.536 1.00 30.25 O ATOM 592 CB VAL A1089 1.523 -50.661 11.085 1.00 31.45 C ATOM 593 CG1 VAL A1089 2.090 -51.352 12.316 1.00 53.35 C ATOM 594 CG2 VAL A1089 2.637 -50.225 10.146 1.00 71.31 C ATOM 0 H VAL A1089 -0.777 -49.962 10.163 1.00 62.34 H new ATOM 0 HA VAL A1089 1.066 -52.138 9.579 1.00 1.31 H new ATOM 0 HB VAL A1089 0.987 -49.770 11.412 1.00 31.45 H new ATOM 0 HG11 VAL A1089 2.787 -50.683 12.820 1.00 53.35 H new ATOM 0 HG12 VAL A1089 1.278 -51.609 12.996 1.00 53.35 H new ATOM 0 HG13 VAL A1089 2.612 -52.260 12.015 1.00 53.35 H new ATOM 0 HG21 VAL A1089 3.327 -49.571 10.679 1.00 71.31 H new ATOM 0 HG22 VAL A1089 3.174 -51.103 9.786 1.00 71.31 H new ATOM 0 HG23 VAL A1089 2.210 -49.689 9.299 1.00 71.31 H new