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= -0.207 USER MOD Single : A1068 TYR OH : rot 180:sc= 0 USER MOD Single : A1071 SER OG : rot -14:sc= 0.599 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 -14.916 10.347 1.00 74.04 N ATOM 173 CA LEU A1065 1.568 -15.785 9.951 1.00 23.42 C ATOM 174 C LEU A1065 2.081 -17.007 9.196 1.00 10.13 C ATOM 175 O LEU A1065 1.544 -18.106 9.336 1.00 53.23 O ATOM 176 CB LEU A1065 0.572 -15.015 9.082 1.00 73.42 C ATOM 177 CG LEU A1065 -0.690 -14.518 9.787 1.00 73.31 C ATOM 178 CD1 LEU A1065 -0.591 -13.028 10.072 1.00 44.20 C ATOM 179 CD2 LEU A1065 -1.924 -14.821 8.948 1.00 20.25 C ATOM 0 HA LEU A1065 1.064 -16.125 10.856 1.00 23.42 H new ATOM 0 HB2 LEU A1065 1.085 -14.156 8.651 1.00 73.42 H new ATOM 0 HB3 LEU A1065 0.272 -15.656 8.253 1.00 73.42 H new ATOM 0 HG LEU A1065 -0.783 -15.043 10.737 1.00 73.31 H new ATOM 0 HD11 LEU A1065 -1.498 -12.693 10.574 1.00 44.20 H new ATOM 0 HD12 LEU A1065 0.270 -12.836 10.712 1.00 44.20 H new ATOM 0 HD13 LEU A1065 -0.473 -12.485 9.134 1.00 44.20 H new ATOM 0 HD21 LEU A1065 -2.813 -14.460 9.465 1.00 20.25 H new ATOM 0 HD22 LEU A1065 -1.839 -14.323 7.982 1.00 20.25 H new ATOM 0 HD23 LEU A1065 -2.005 -15.897 8.795 1.00 20.25 H new ATOM 191 N TYR A1066 3.123 -16.808 8.398 1.00 63.43 N ATOM 192 CA TYR A1066 3.710 -17.893 7.621 1.00 35.24 C ATOM 193 C TYR A1066 4.030 -19.091 8.511 1.00 43.44 C ATOM 194 O TYR A1066 4.041 -20.235 8.055 1.00 55.41 O ATOM 195 CB TYR A1066 4.980 -17.416 6.914 1.00 54.21 C ATOM 196 CG TYR A1066 6.127 -17.132 7.857 1.00 11.30 C ATOM 197 CD1 TYR A1066 6.197 -15.932 8.555 1.00 22.11 C ATOM 198 CD2 TYR A1066 7.141 -18.062 8.049 1.00 13.41 C ATOM 199 CE1 TYR A1066 7.244 -15.669 9.417 1.00 2.42 C ATOM 200 CE2 TYR A1066 8.191 -17.807 8.910 1.00 12.44 C ATOM 201 CZ TYR A1066 8.238 -16.608 9.592 1.00 74.43 C ATOM 202 OH TYR A1066 9.282 -16.350 10.449 1.00 62.11 O ATOM 0 H TYR A1066 3.579 -15.905 8.272 1.00 63.43 H new ATOM 0 HA TYR A1066 2.981 -18.203 6.873 1.00 35.24 H new ATOM 0 HB2 TYR A1066 5.291 -18.173 6.194 1.00 54.21 H new ATOM 0 HB3 TYR A1066 4.753 -16.512 6.348 1.00 54.21 H new ATOM 0 HD1 TYR A1066 5.420 -15.193 8.421 1.00 22.11 H new ATOM 0 HD2 TYR A1066 7.108 -19.001 7.516 1.00 13.41 H new ATOM 0 HE1 TYR A1066 7.284 -14.731 9.952 1.00 2.42 H new ATOM 0 HE2 TYR A1066 8.970 -18.542 9.049 1.00 12.44 H new ATOM 0 HH TYR A1066 8.976 -15.761 11.170 1.00 62.11 H new ATOM 212 N LEU A1067 4.290 -18.818 9.786 1.00 75.11 N ATOM 213 CA LEU A1067 4.609 -19.871 10.742 1.00 23.31 C ATOM 214 C LEU A1067 3.356 -20.642 11.144 1.00 4.41 C ATOM 215 O LEU A1067 3.383 -21.865 11.280 1.00 20.21 O ATOM 216 CB LEU A1067 5.275 -19.275 11.984 1.00 22.11 C ATOM 217 CG LEU A1067 6.428 -18.304 11.726 1.00 61.42 C ATOM 218 CD1 LEU A1067 6.372 -17.138 12.702 1.00 53.35 C ATOM 219 CD2 LEU A1067 7.764 -19.024 11.829 1.00 25.32 C ATOM 0 H LEU A1067 4.286 -17.877 10.180 1.00 75.11 H new ATOM 0 HA LEU A1067 5.301 -20.564 10.263 1.00 23.31 H new ATOM 0 HB2 LEU A1067 4.513 -18.757 12.567 1.00 22.11 H new ATOM 0 HB3 LEU A1067 5.647 -20.093 12.601 1.00 22.11 H new ATOM 0 HG LEU A1067 6.327 -17.910 10.715 1.00 61.42 H new ATOM 0 HD11 LEU A1067 7.200 -16.457 12.504 1.00 53.35 H new ATOM 0 HD12 LEU A1067 5.428 -16.607 12.580 1.00 53.35 H new ATOM 0 HD13 LEU A1067 6.448 -17.514 13.722 1.00 53.35 H new ATOM 0 HD21 LEU A1067 8.573 -18.318 11.643 1.00 25.32 H new ATOM 0 HD22 LEU A1067 7.874 -19.446 12.828 1.00 25.32 H new ATOM 0 HD23 LEU A1067 7.804 -19.825 11.090 1.00 25.32 H new ATOM 231 N TYR A1068 2.258 -19.917 11.331 1.00 31.53 N ATOM 232 CA TYR A1068 0.994 -20.532 11.717 1.00 34.22 C ATOM 233 C TYR A1068 0.444 -21.403 10.591 1.00 62.11 C ATOM 234 O TYR A1068 -0.079 -22.491 10.829 1.00 20.24 O ATOM 235 CB TYR A1068 -0.028 -19.457 12.090 1.00 13.04 C ATOM 236 CG TYR A1068 -1.441 -19.792 11.668 1.00 52.34 C ATOM 237 CD1 TYR A1068 -2.119 -20.867 12.228 1.00 21.30 C ATOM 238 CD2 TYR A1068 -2.098 -19.031 10.708 1.00 2.43 C ATOM 239 CE1 TYR A1068 -3.409 -21.176 11.844 1.00 12.13 C ATOM 240 CE2 TYR A1068 -3.390 -19.331 10.319 1.00 25.41 C ATOM 241 CZ TYR A1068 -4.040 -20.406 10.890 1.00 10.41 C ATOM 242 OH TYR A1068 -5.327 -20.710 10.506 1.00 71.33 O ATOM 0 H TYR A1068 2.218 -18.904 11.221 1.00 31.53 H new ATOM 0 HA TYR A1068 1.179 -21.165 12.585 1.00 34.22 H new ATOM 0 HB2 TYR A1068 -0.006 -19.306 13.169 1.00 13.04 H new ATOM 0 HB3 TYR A1068 0.266 -18.513 11.630 1.00 13.04 H new ATOM 0 HD1 TYR A1068 -1.629 -21.472 12.977 1.00 21.30 H new ATOM 0 HD2 TYR A1068 -1.590 -18.191 10.258 1.00 2.43 H new ATOM 0 HE1 TYR A1068 -3.921 -22.017 12.289 1.00 12.13 H new ATOM 0 HE2 TYR A1068 -3.887 -18.728 9.573 1.00 25.41 H new ATOM 0 HH TYR A1068 -5.625 -20.070 9.827 1.00 71.33 H new ATOM 252 N VAL A1069 0.568 -20.915 9.360 1.00 63.21 N ATOM 253 CA VAL A1069 0.087 -21.647 8.195 1.00 73.41 C ATOM 254 C VAL A1069 0.945 -22.878 7.926 1.00 24.31 C ATOM 255 O VAL A1069 0.449 -23.907 7.464 1.00 51.42 O ATOM 256 CB VAL A1069 0.077 -20.758 6.938 1.00 61.21 C ATOM 257 CG1 VAL A1069 1.485 -20.286 6.607 1.00 42.23 C ATOM 258 CG2 VAL A1069 -0.534 -21.505 5.762 1.00 41.12 C ATOM 0 H VAL A1069 0.998 -20.015 9.145 1.00 63.21 H new ATOM 0 HA VAL A1069 -0.933 -21.960 8.418 1.00 73.41 H new ATOM 0 HB VAL A1069 -0.537 -19.880 7.140 1.00 61.21 H new ATOM 0 HG11 VAL A1069 1.458 -19.659 5.716 1.00 42.23 H new ATOM 0 HG12 VAL A1069 1.882 -19.711 7.444 1.00 42.23 H new ATOM 0 HG13 VAL A1069 2.125 -21.149 6.424 1.00 42.23 H new ATOM 0 HG21 VAL A1069 -0.533 -20.862 4.882 1.00 41.12 H new ATOM 0 HG22 VAL A1069 0.051 -22.401 5.557 1.00 41.12 H new ATOM 0 HG23 VAL A1069 -1.559 -21.788 6.003 1.00 41.12 H new ATOM 268 N LEU A1070 2.236 -22.769 8.220 1.00 2.44 N ATOM 269 CA LEU A1070 3.165 -23.874 8.011 1.00 45.42 C ATOM 270 C LEU A1070 2.974 -24.953 9.071 1.00 31.25 C ATOM 271 O LEU A1070 3.089 -26.146 8.785 1.00 54.42 O ATOM 272 CB LEU A1070 4.607 -23.365 8.041 1.00 71.33 C ATOM 273 CG LEU A1070 5.646 -24.254 7.355 1.00 45.33 C ATOM 274 CD1 LEU A1070 5.395 -24.310 5.857 1.00 72.32 C ATOM 275 CD2 LEU A1070 7.053 -23.750 7.644 1.00 62.00 C ATOM 0 H LEU A1070 2.663 -21.926 8.604 1.00 2.44 H new ATOM 0 HA LEU A1070 2.959 -24.310 7.033 1.00 45.42 H new ATOM 0 HB2 LEU A1070 4.634 -22.381 7.573 1.00 71.33 H new ATOM 0 HB3 LEU A1070 4.903 -23.231 9.082 1.00 71.33 H new ATOM 0 HG LEU A1070 5.554 -25.264 7.756 1.00 45.33 H new ATOM 0 HD11 LEU A1070 6.144 -24.947 5.386 1.00 72.32 H new ATOM 0 HD12 LEU A1070 4.402 -24.718 5.670 1.00 72.32 H new ATOM 0 HD13 LEU A1070 5.459 -23.305 5.440 1.00 72.32 H new ATOM 0 HD21 LEU A1070 7.779 -24.394 7.148 1.00 62.00 H new ATOM 0 HD22 LEU A1070 7.158 -22.731 7.272 1.00 62.00 H new ATOM 0 HD23 LEU A1070 7.231 -23.763 8.719 1.00 62.00 H new ATOM 287 N SER A1071 2.677 -24.529 10.295 1.00 42.00 N ATOM 288 CA SER A1071 2.471 -25.460 11.399 1.00 73.03 C ATOM 289 C SER A1071 1.141 -26.192 11.250 1.00 14.52 C ATOM 290 O SER A1071 0.988 -27.325 11.703 1.00 31.12 O ATOM 291 CB SER A1071 2.511 -24.717 12.735 1.00 43.21 C ATOM 292 OG SER A1071 1.508 -23.718 12.794 1.00 50.53 O ATOM 0 H SER A1071 2.574 -23.546 10.548 1.00 42.00 H new ATOM 0 HA SER A1071 3.275 -26.195 11.377 1.00 73.03 H new ATOM 0 HB2 SER A1071 2.372 -25.425 13.552 1.00 43.21 H new ATOM 0 HB3 SER A1071 3.491 -24.261 12.872 1.00 43.21 H new ATOM 0 HG SER A1071 1.149 -23.562 11.896 1.00 50.53 H new ATOM 298 N GLY A1072 0.178 -25.533 10.611 1.00 2.20 N ATOM 299 CA GLY A1072 -1.128 -26.135 10.413 1.00 71.04 C ATOM 300 C GLY A1072 -1.122 -27.187 9.322 1.00 23.24 C ATOM 301 O GLY A1072 -1.773 -28.225 9.449 1.00 41.34 O ATOM 0 H GLY A1072 0.279 -24.593 10.227 1.00 2.20 H new ATOM 0 HA2 GLY A1072 -1.462 -26.587 11.347 1.00 71.04 H new ATOM 0 HA3 GLY A1072 -1.848 -25.357 10.160 1.00 71.04 H new ATOM 305 N ILE A1073 -0.388 -26.919 8.247 1.00 20.00 N ATOM 306 CA ILE A1073 -0.302 -27.850 7.130 1.00 33.42 C ATOM 307 C ILE A1073 0.561 -29.056 7.486 1.00 75.34 C ATOM 308 O ILE A1073 0.338 -30.160 6.990 1.00 70.41 O ATOM 309 CB ILE A1073 0.276 -27.172 5.874 1.00 43.51 C ATOM 310 CG1 ILE A1073 1.741 -26.794 6.101 1.00 52.25 C ATOM 311 CG2 ILE A1073 -0.544 -25.942 5.512 1.00 61.21 C ATOM 312 CD1 ILE A1073 2.398 -26.167 4.891 1.00 13.42 C ATOM 0 H ILE A1073 0.156 -26.064 8.127 1.00 20.00 H new ATOM 0 HA ILE A1073 -1.318 -28.182 6.917 1.00 33.42 H new ATOM 0 HB ILE A1073 0.226 -27.876 5.043 1.00 43.51 H new ATOM 0 HG12 ILE A1073 1.803 -26.099 6.939 1.00 52.25 H new ATOM 0 HG13 ILE A1073 2.298 -27.687 6.385 1.00 52.25 H new ATOM 0 HG21 ILE A1073 -0.123 -25.473 4.622 1.00 61.21 H new ATOM 0 HG22 ILE A1073 -1.574 -26.237 5.314 1.00 61.21 H new ATOM 0 HG23 ILE A1073 -0.522 -25.234 6.340 1.00 61.21 H new ATOM 0 HD11 ILE A1073 3.435 -25.925 5.125 1.00 13.42 H new ATOM 0 HD12 ILE A1073 2.368 -26.868 4.057 1.00 13.42 H new ATOM 0 HD13 ILE A1073 1.865 -25.256 4.619 1.00 13.42 H new ATOM 324 N GLY A1074 1.548 -28.837 8.350 1.00 61.32 N ATOM 325 CA GLY A1074 2.429 -29.916 8.758 1.00 43.31 C ATOM 326 C GLY A1074 1.762 -30.875 9.724 1.00 45.03 C ATOM 327 O GLY A1074 2.023 -32.077 9.696 1.00 64.45 O ATOM 0 H GLY A1074 1.753 -27.932 8.774 1.00 61.32 H new ATOM 0 HA2 GLY A1074 2.759 -30.465 7.876 1.00 43.31 H new ATOM 0 HA3 GLY A1074 3.320 -29.497 9.225 1.00 43.31 H new ATOM 331 N GLY A1075 0.898 -30.342 10.583 1.00 64.10 N ATOM 332 CA GLY A1075 0.207 -31.174 11.551 1.00 1.43 C ATOM 333 C GLY A1075 -0.886 -32.013 10.918 1.00 5.24 C ATOM 334 O GLY A1075 -1.147 -33.136 11.353 1.00 63.10 O ATOM 0 H GLY A1075 0.665 -29.350 10.626 1.00 64.10 H new ATOM 0 HA2 GLY A1075 0.926 -31.830 12.041 1.00 1.43 H new ATOM 0 HA3 GLY A1075 -0.227 -30.541 12.325 1.00 1.43 H new ATOM 338 N LEU A1076 -1.528 -31.468 9.892 1.00 11.42 N ATOM 339 CA LEU A1076 -2.602 -32.173 9.199 1.00 70.55 C ATOM 340 C LEU A1076 -2.047 -33.327 8.369 1.00 13.21 C ATOM 341 O LEU A1076 -2.642 -34.404 8.309 1.00 54.23 O ATOM 342 CB LEU A1076 -3.376 -31.208 8.300 1.00 74.35 C ATOM 343 CG LEU A1076 -4.680 -30.655 8.875 1.00 1.41 C ATOM 344 CD1 LEU A1076 -4.431 -29.993 10.222 1.00 23.50 C ATOM 345 CD2 LEU A1076 -5.315 -29.669 7.905 1.00 22.01 C ATOM 0 H LEU A1076 -1.324 -30.540 9.521 1.00 11.42 H new ATOM 0 HA LEU A1076 -3.279 -32.581 9.949 1.00 70.55 H new ATOM 0 HB2 LEU A1076 -2.725 -30.368 8.056 1.00 74.35 H new ATOM 0 HB3 LEU A1076 -3.603 -31.718 7.364 1.00 74.35 H new ATOM 0 HG LEU A1076 -5.370 -31.486 9.023 1.00 1.41 H new ATOM 0 HD11 LEU A1076 -5.370 -29.605 10.616 1.00 23.50 H new ATOM 0 HD12 LEU A1076 -4.021 -30.726 10.917 1.00 23.50 H new ATOM 0 HD13 LEU A1076 -3.723 -29.173 10.099 1.00 23.50 H new ATOM 0 HD21 LEU A1076 -6.242 -29.286 8.331 1.00 22.01 H new ATOM 0 HD22 LEU A1076 -4.629 -28.842 7.726 1.00 22.01 H new ATOM 0 HD23 LEU A1076 -5.530 -30.173 6.963 1.00 22.01 H new ATOM 357 N LEU A1077 -0.906 -33.094 7.731 1.00 25.32 N ATOM 358 CA LEU A1077 -0.269 -34.115 6.906 1.00 62.23 C ATOM 359 C LEU A1077 0.228 -35.276 7.762 1.00 61.33 C ATOM 360 O LEU A1077 0.129 -36.438 7.368 1.00 32.14 O ATOM 361 CB LEU A1077 0.896 -33.510 6.120 1.00 3.45 C ATOM 362 CG LEU A1077 1.196 -34.151 4.765 1.00 74.15 C ATOM 363 CD1 LEU A1077 0.323 -33.538 3.680 1.00 33.30 C ATOM 364 CD2 LEU A1077 2.669 -33.997 4.416 1.00 1.51 C ATOM 0 H LEU A1077 -0.403 -32.208 7.769 1.00 25.32 H new ATOM 0 HA LEU A1077 -1.012 -34.497 6.206 1.00 62.23 H new ATOM 0 HB2 LEU A1077 0.690 -32.452 5.961 1.00 3.45 H new ATOM 0 HB3 LEU A1077 1.794 -33.571 6.735 1.00 3.45 H new ATOM 0 HG LEU A1077 0.968 -35.215 4.830 1.00 74.15 H new ATOM 0 HD11 LEU A1077 0.550 -34.006 2.722 1.00 33.30 H new ATOM 0 HD12 LEU A1077 -0.727 -33.700 3.923 1.00 33.30 H new ATOM 0 HD13 LEU A1077 0.520 -32.468 3.616 1.00 33.30 H new ATOM 0 HD21 LEU A1077 2.864 -34.459 3.448 1.00 1.51 H new ATOM 0 HD22 LEU A1077 2.923 -32.938 4.370 1.00 1.51 H new ATOM 0 HD23 LEU A1077 3.277 -34.483 5.179 1.00 1.51 H new ATOM 376 N LEU A1078 0.762 -34.953 8.935 1.00 50.55 N ATOM 377 CA LEU A1078 1.273 -35.969 9.848 1.00 63.21 C ATOM 378 C LEU A1078 0.131 -36.742 10.496 1.00 32.22 C ATOM 379 O LEU A1078 0.296 -37.895 10.899 1.00 12.32 O ATOM 380 CB LEU A1078 2.143 -35.321 10.927 1.00 11.32 C ATOM 381 CG LEU A1078 3.649 -35.312 10.660 1.00 2.21 C ATOM 382 CD1 LEU A1078 3.944 -34.703 9.298 1.00 64.43 C ATOM 383 CD2 LEU A1078 4.380 -34.551 11.756 1.00 50.44 C ATOM 0 H LEU A1078 0.852 -33.996 9.276 1.00 50.55 H new ATOM 0 HA LEU A1078 1.879 -36.668 9.272 1.00 63.21 H new ATOM 0 HB2 LEU A1078 1.812 -34.291 11.062 1.00 11.32 H new ATOM 0 HB3 LEU A1078 1.964 -35.839 11.869 1.00 11.32 H new ATOM 0 HG LEU A1078 4.006 -36.342 10.661 1.00 2.21 H new ATOM 0 HD11 LEU A1078 5.020 -34.704 9.124 1.00 64.43 H new ATOM 0 HD12 LEU A1078 3.450 -35.289 8.523 1.00 64.43 H new ATOM 0 HD13 LEU A1078 3.573 -33.678 9.270 1.00 64.43 H new ATOM 0 HD21 LEU A1078 5.450 -34.555 11.550 1.00 50.44 H new ATOM 0 HD22 LEU A1078 4.020 -33.523 11.787 1.00 50.44 H new ATOM 0 HD23 LEU A1078 4.194 -35.030 12.717 1.00 50.44 H new ATOM 395 N LEU A1079 -1.030 -36.103 10.593 1.00 22.33 N ATOM 396 CA LEU A1079 -2.203 -36.733 11.191 1.00 52.42 C ATOM 397 C LEU A1079 -2.832 -37.734 10.228 1.00 13.24 C ATOM 398 O LEU A1079 -3.321 -38.787 10.643 1.00 62.32 O ATOM 399 CB LEU A1079 -3.231 -35.670 11.584 1.00 74.45 C ATOM 400 CG LEU A1079 -4.327 -36.122 12.550 1.00 31.11 C ATOM 401 CD1 LEU A1079 -4.780 -34.962 13.423 1.00 22.52 C ATOM 402 CD2 LEU A1079 -5.505 -36.707 11.784 1.00 42.22 C ATOM 0 H LEU A1079 -1.185 -35.149 10.265 1.00 22.33 H new ATOM 0 HA LEU A1079 -1.883 -37.268 12.085 1.00 52.42 H new ATOM 0 HB2 LEU A1079 -2.702 -34.830 12.034 1.00 74.45 H new ATOM 0 HB3 LEU A1079 -3.705 -35.298 10.676 1.00 74.45 H new ATOM 0 HG LEU A1079 -3.918 -36.899 13.196 1.00 31.11 H new ATOM 0 HD11 LEU A1079 -5.560 -35.302 14.104 1.00 22.52 H new ATOM 0 HD12 LEU A1079 -3.934 -34.588 13.999 1.00 22.52 H new ATOM 0 HD13 LEU A1079 -5.172 -34.164 12.793 1.00 22.52 H new ATOM 0 HD21 LEU A1079 -6.275 -37.023 12.487 1.00 42.22 H new ATOM 0 HD22 LEU A1079 -5.914 -35.951 11.113 1.00 42.22 H new ATOM 0 HD23 LEU A1079 -5.170 -37.566 11.202 1.00 42.22 H new ATOM 414 N LEU A1080 -2.818 -37.402 8.942 1.00 64.02 N ATOM 415 CA LEU A1080 -3.385 -38.274 7.920 1.00 74.43 C ATOM 416 C LEU A1080 -2.471 -39.466 7.652 1.00 0.15 C ATOM 417 O LEU A1080 -2.939 -40.573 7.384 1.00 52.45 O ATOM 418 CB LEU A1080 -3.616 -37.493 6.625 1.00 42.11 C ATOM 419 CG LEU A1080 -4.761 -36.480 6.648 1.00 41.34 C ATOM 420 CD1 LEU A1080 -4.504 -35.361 5.651 1.00 63.41 C ATOM 421 CD2 LEU A1080 -6.086 -37.167 6.351 1.00 12.32 C ATOM 0 H LEU A1080 -2.420 -36.535 8.582 1.00 64.02 H new ATOM 0 HA LEU A1080 -4.341 -38.648 8.287 1.00 74.43 H new ATOM 0 HB2 LEU A1080 -2.696 -36.966 6.373 1.00 42.11 H new ATOM 0 HB3 LEU A1080 -3.804 -38.206 5.823 1.00 42.11 H new ATOM 0 HG LEU A1080 -4.815 -36.044 7.646 1.00 41.34 H new ATOM 0 HD11 LEU A1080 -5.329 -34.650 5.682 1.00 63.41 H new ATOM 0 HD12 LEU A1080 -3.576 -34.851 5.908 1.00 63.41 H new ATOM 0 HD13 LEU A1080 -4.422 -35.779 4.648 1.00 63.41 H new ATOM 0 HD21 LEU A1080 -6.890 -36.431 6.371 1.00 12.32 H new ATOM 0 HD22 LEU A1080 -6.043 -37.630 5.365 1.00 12.32 H new ATOM 0 HD23 LEU A1080 -6.276 -37.933 7.103 1.00 12.32 H new ATOM 433 N LEU A1081 -1.166 -39.233 7.728 1.00 3.52 N ATOM 434 CA LEU A1081 -0.185 -40.287 7.497 1.00 61.15 C ATOM 435 C LEU A1081 -0.067 -41.199 8.714 1.00 43.23 C ATOM 436 O LEU A1081 0.149 -42.403 8.581 1.00 64.34 O ATOM 437 CB LEU A1081 1.179 -39.679 7.167 1.00 74.22 C ATOM 438 CG LEU A1081 2.191 -39.639 8.312 1.00 44.34 C ATOM 439 CD1 LEU A1081 2.884 -40.983 8.461 1.00 32.30 C ATOM 440 CD2 LEU A1081 3.212 -38.533 8.082 1.00 21.43 C ATOM 0 H LEU A1081 -0.762 -38.323 7.948 1.00 3.52 H new ATOM 0 HA LEU A1081 -0.524 -40.884 6.651 1.00 61.15 H new ATOM 0 HB2 LEU A1081 1.616 -40.243 6.342 1.00 74.22 H new ATOM 0 HB3 LEU A1081 1.024 -38.661 6.810 1.00 74.22 H new ATOM 0 HG LEU A1081 1.655 -39.426 9.237 1.00 44.34 H new ATOM 0 HD11 LEU A1081 3.600 -40.934 9.281 1.00 32.30 H new ATOM 0 HD12 LEU A1081 2.142 -41.753 8.673 1.00 32.30 H new ATOM 0 HD13 LEU A1081 3.407 -41.227 7.536 1.00 32.30 H new ATOM 0 HD21 LEU A1081 3.925 -38.519 8.907 1.00 21.43 H new ATOM 0 HD22 LEU A1081 3.742 -38.716 7.147 1.00 21.43 H new ATOM 0 HD23 LEU A1081 2.701 -37.572 8.027 1.00 21.43 H new ATOM 452 N ILE A1082 -0.212 -40.616 9.899 1.00 1.51 N ATOM 453 CA ILE A1082 -0.124 -41.375 11.140 1.00 0.44 C ATOM 454 C ILE A1082 -1.350 -42.263 11.328 1.00 11.13 C ATOM 455 O ILE A1082 -1.259 -43.354 11.892 1.00 31.02 O ATOM 456 CB ILE A1082 0.015 -40.446 12.360 1.00 31.32 C ATOM 457 CG1 ILE A1082 1.463 -39.974 12.507 1.00 63.14 C ATOM 458 CG2 ILE A1082 -0.445 -41.159 13.624 1.00 54.45 C ATOM 459 CD1 ILE A1082 1.607 -38.715 13.332 1.00 60.14 C ATOM 0 H ILE A1082 -0.391 -39.620 10.026 1.00 1.51 H new ATOM 0 HA ILE A1082 0.767 -41.999 11.066 1.00 0.44 H new ATOM 0 HB ILE A1082 -0.619 -39.573 12.207 1.00 31.32 H new ATOM 0 HG12 ILE A1082 2.051 -40.769 12.966 1.00 63.14 H new ATOM 0 HG13 ILE A1082 1.882 -39.799 11.516 1.00 63.14 H new ATOM 0 HG21 ILE A1082 -0.341 -40.490 14.478 1.00 54.45 H new ATOM 0 HG22 ILE A1082 -1.490 -41.451 13.517 1.00 54.45 H new ATOM 0 HG23 ILE A1082 0.166 -42.048 13.783 1.00 54.45 H new ATOM 0 HD11 ILE A1082 2.660 -38.439 13.394 1.00 60.14 H new ATOM 0 HD12 ILE A1082 1.047 -37.906 12.863 1.00 60.14 H new ATOM 0 HD13 ILE A1082 1.218 -38.891 14.335 1.00 60.14 H new ATOM 471 N PHE A1083 -2.496 -41.789 10.851 1.00 11.55 N ATOM 472 CA PHE A1083 -3.742 -42.539 10.966 1.00 61.23 C ATOM 473 C PHE A1083 -3.762 -43.710 9.987 1.00 4.30 C ATOM 474 O PHE A1083 -4.246 -44.794 10.313 1.00 75.42 O ATOM 475 CB PHE A1083 -4.939 -41.623 10.709 1.00 1.02 C ATOM 476 CG PHE A1083 -5.478 -40.978 11.953 1.00 53.20 C ATOM 477 CD1 PHE A1083 -4.622 -40.402 12.878 1.00 1.31 C ATOM 478 CD2 PHE A1083 -6.842 -40.948 12.199 1.00 51.21 C ATOM 479 CE1 PHE A1083 -5.116 -39.807 14.024 1.00 64.22 C ATOM 480 CE2 PHE A1083 -7.340 -40.354 13.343 1.00 12.42 C ATOM 481 CZ PHE A1083 -6.477 -39.783 14.257 1.00 72.22 C ATOM 0 H PHE A1083 -2.588 -40.889 10.381 1.00 11.55 H new ATOM 0 HA PHE A1083 -3.808 -42.934 11.980 1.00 61.23 H new ATOM 0 HB2 PHE A1083 -4.646 -40.845 10.004 1.00 1.02 H new ATOM 0 HB3 PHE A1083 -5.733 -42.200 10.235 1.00 1.02 H new ATOM 0 HD1 PHE A1083 -3.557 -40.418 12.702 1.00 1.31 H new ATOM 0 HD2 PHE A1083 -7.523 -41.394 11.489 1.00 51.21 H new ATOM 0 HE1 PHE A1083 -4.438 -39.361 14.737 1.00 64.22 H new ATOM 0 HE2 PHE A1083 -8.405 -40.336 13.522 1.00 12.42 H new ATOM 0 HZ PHE A1083 -6.865 -39.319 15.152 1.00 72.22 H new ATOM 491 N ILE A1084 -3.235 -43.482 8.790 1.00 52.32 N ATOM 492 CA ILE A1084 -3.193 -44.516 7.764 1.00 32.32 C ATOM 493 C ILE A1084 -2.083 -45.524 8.045 1.00 3.32 C ATOM 494 O ILE A1084 -2.227 -46.715 7.771 1.00 22.52 O ATOM 495 CB ILE A1084 -2.981 -43.913 6.363 1.00 0.44 C ATOM 496 CG1 ILE A1084 -4.176 -43.041 5.973 1.00 4.34 C ATOM 497 CG2 ILE A1084 -2.766 -45.017 5.338 1.00 3.32 C ATOM 498 CD1 ILE A1084 -4.021 -42.369 4.627 1.00 60.41 C ATOM 0 H ILE A1084 -2.831 -42.590 8.506 1.00 52.32 H new ATOM 0 HA ILE A1084 -4.157 -45.024 7.789 1.00 32.32 H new ATOM 0 HB ILE A1084 -2.090 -43.286 6.384 1.00 0.44 H new ATOM 0 HG12 ILE A1084 -5.076 -43.656 5.961 1.00 4.34 H new ATOM 0 HG13 ILE A1084 -4.322 -42.277 6.737 1.00 4.34 H new ATOM 0 HG21 ILE A1084 -2.618 -44.575 4.353 1.00 3.32 H new ATOM 0 HG22 ILE A1084 -1.886 -45.600 5.610 1.00 3.32 H new ATOM 0 HG23 ILE A1084 -3.640 -45.668 5.316 1.00 3.32 H new ATOM 0 HD11 ILE A1084 -4.905 -41.768 4.417 1.00 60.41 H new ATOM 0 HD12 ILE A1084 -3.140 -41.727 4.640 1.00 60.41 H new ATOM 0 HD13 ILE A1084 -3.905 -43.128 3.853 1.00 60.41 H new ATOM 510 N VAL A1085 -0.975 -45.037 8.594 1.00 44.54 N ATOM 511 CA VAL A1085 0.160 -45.894 8.916 1.00 73.15 C ATOM 512 C VAL A1085 -0.160 -46.813 10.088 1.00 24.13 C ATOM 513 O VAL A1085 0.368 -47.921 10.186 1.00 63.20 O ATOM 514 CB VAL A1085 1.412 -45.064 9.255 1.00 62.12 C ATOM 515 CG1 VAL A1085 2.429 -45.913 10.003 1.00 60.13 C ATOM 516 CG2 VAL A1085 2.021 -44.478 7.991 1.00 41.35 C ATOM 0 H VAL A1085 -0.839 -44.053 8.825 1.00 44.54 H new ATOM 0 HA VAL A1085 0.362 -46.497 8.031 1.00 73.15 H new ATOM 0 HB VAL A1085 1.115 -44.240 9.903 1.00 62.12 H new ATOM 0 HG11 VAL A1085 3.307 -45.310 10.234 1.00 60.13 H new ATOM 0 HG12 VAL A1085 1.986 -46.279 10.929 1.00 60.13 H new ATOM 0 HG13 VAL A1085 2.723 -46.759 9.382 1.00 60.13 H new ATOM 0 HG21 VAL A1085 2.905 -43.895 8.250 1.00 41.35 H new ATOM 0 HG22 VAL A1085 2.304 -45.285 7.315 1.00 41.35 H new ATOM 0 HG23 VAL A1085 1.291 -43.833 7.501 1.00 41.35 H new ATOM 526 N LEU A1086 -1.030 -46.347 10.978 1.00 75.01 N ATOM 527 CA LEU A1086 -1.423 -47.128 12.146 1.00 52.44 C ATOM 528 C LEU A1086 -2.556 -48.090 11.802 1.00 62.25 C ATOM 529 O LEU A1086 -2.684 -49.155 12.407 1.00 44.11 O ATOM 530 CB LEU A1086 -1.856 -46.199 13.283 1.00 71.42 C ATOM 531 CG LEU A1086 -0.732 -45.453 14.003 1.00 1.02 C ATOM 532 CD1 LEU A1086 -1.303 -44.533 15.072 1.00 1.31 C ATOM 533 CD2 LEU A1086 0.255 -46.436 14.614 1.00 64.04 C ATOM 0 H LEU A1086 -1.477 -45.432 10.913 1.00 75.01 H new ATOM 0 HA LEU A1086 -0.561 -47.711 12.469 1.00 52.44 H new ATOM 0 HB2 LEU A1086 -2.553 -45.464 12.880 1.00 71.42 H new ATOM 0 HB3 LEU A1086 -2.404 -46.788 14.019 1.00 71.42 H new ATOM 0 HG LEU A1086 -0.200 -44.843 13.273 1.00 1.02 H new ATOM 0 HD11 LEU A1086 -0.489 -44.010 15.574 1.00 1.31 H new ATOM 0 HD12 LEU A1086 -1.970 -43.806 14.608 1.00 1.31 H new ATOM 0 HD13 LEU A1086 -1.860 -45.123 15.800 1.00 1.31 H new ATOM 0 HD21 LEU A1086 1.048 -45.887 15.122 1.00 64.04 H new ATOM 0 HD22 LEU A1086 -0.263 -47.073 15.331 1.00 64.04 H new ATOM 0 HD23 LEU A1086 0.688 -47.053 13.827 1.00 64.04 H new ATOM 545 N TYR A1087 -3.371 -47.710 10.825 1.00 21.24 N ATOM 546 CA TYR A1087 -4.493 -48.540 10.401 1.00 74.21 C ATOM 547 C TYR A1087 -4.033 -49.623 9.429 1.00 64.25 C ATOM 548 O TYR A1087 -4.734 -50.608 9.201 1.00 32.14 O ATOM 549 CB TYR A1087 -5.573 -47.677 9.746 1.00 31.12 C ATOM 550 CG TYR A1087 -6.103 -48.250 8.450 1.00 22.13 C ATOM 551 CD1 TYR A1087 -7.160 -49.151 8.447 1.00 2.04 C ATOM 552 CD2 TYR A1087 -5.546 -47.889 7.230 1.00 22.41 C ATOM 553 CE1 TYR A1087 -7.647 -49.677 7.267 1.00 34.23 C ATOM 554 CE2 TYR A1087 -6.027 -48.409 6.044 1.00 22.30 C ATOM 555 CZ TYR A1087 -7.078 -49.304 6.068 1.00 44.15 C ATOM 556 OH TYR A1087 -7.560 -49.824 4.889 1.00 75.01 O ATOM 0 H TYR A1087 -3.276 -46.834 10.312 1.00 21.24 H new ATOM 0 HA TYR A1087 -4.909 -49.023 11.285 1.00 74.21 H new ATOM 0 HB2 TYR A1087 -6.401 -47.554 10.444 1.00 31.12 H new ATOM 0 HB3 TYR A1087 -5.166 -46.684 9.555 1.00 31.12 H new ATOM 0 HD1 TYR A1087 -7.609 -49.445 9.384 1.00 2.04 H new ATOM 0 HD2 TYR A1087 -4.723 -47.190 7.208 1.00 22.41 H new ATOM 0 HE1 TYR A1087 -8.469 -50.377 7.283 1.00 34.23 H new ATOM 0 HE2 TYR A1087 -5.584 -48.117 5.104 1.00 22.30 H new ATOM 0 HH TYR A1087 -7.049 -49.458 4.137 1.00 75.01 H new ATOM 566 N LYS A1088 -2.847 -49.432 8.859 1.00 4.51 N ATOM 567 CA LYS A1088 -2.289 -50.391 7.914 1.00 54.34 C ATOM 568 C LYS A1088 -1.254 -51.284 8.592 1.00 55.25 C ATOM 569 O LYS A1088 -1.021 -52.415 8.164 1.00 44.14 O ATOM 570 CB LYS A1088 -1.651 -49.660 6.731 1.00 51.42 C ATOM 571 CG LYS A1088 -2.599 -49.450 5.562 1.00 4.05 C ATOM 572 CD LYS A1088 -2.637 -50.664 4.650 1.00 35.34 C ATOM 573 CE LYS A1088 -1.500 -50.639 3.641 1.00 65.30 C ATOM 574 NZ LYS A1088 -1.503 -51.848 2.772 1.00 61.35 N ATOM 0 H LYS A1088 -2.254 -48.621 9.036 1.00 4.51 H new ATOM 0 HA LYS A1088 -3.102 -51.019 7.549 1.00 54.34 H new ATOM 0 HB2 LYS A1088 -1.284 -48.691 7.069 1.00 51.42 H new ATOM 0 HB3 LYS A1088 -0.785 -50.227 6.389 1.00 51.42 H new ATOM 0 HG2 LYS A1088 -3.601 -49.245 5.938 1.00 4.05 H new ATOM 0 HG3 LYS A1088 -2.287 -48.575 4.992 1.00 4.05 H new ATOM 0 HD2 LYS A1088 -2.573 -51.572 5.249 1.00 35.34 H new ATOM 0 HD3 LYS A1088 -3.591 -50.695 4.124 1.00 35.34 H new ATOM 0 HE2 LYS A1088 -1.584 -49.746 3.021 1.00 65.30 H new ATOM 0 HE3 LYS A1088 -0.548 -50.573 4.168 1.00 65.30 H new ATOM 0 HZ1 LYS A1088 -0.713 -51.793 2.098 1.00 61.35 H new ATOM 0 HZ2 LYS A1088 -1.397 -52.699 3.361 1.00 61.35 H new ATOM 0 HZ3 LYS A1088 -2.401 -51.898 2.250 1.00 61.35 H new ATOM 588 N VAL A1089 -0.637 -50.769 9.650 1.00 23.10 N ATOM 589 CA VAL A1089 0.371 -51.520 10.388 1.00 32.33 C ATOM 590 C VAL A1089 -0.273 -52.584 11.270 1.00 70.45 C ATOM 591 O VAL A1089 0.302 -53.648 11.497 1.00 64.21 O ATOM 592 CB VAL A1089 1.231 -50.592 11.266 1.00 30.13 C ATOM 593 CG1 VAL A1089 1.670 -51.312 12.533 1.00 34.41 C ATOM 594 CG2 VAL A1089 2.435 -50.087 10.487 1.00 50.45 C ATOM 0 H VAL A1089 -0.818 -49.834 10.016 1.00 23.10 H new ATOM 0 HA VAL A1089 1.010 -52.003 9.649 1.00 32.33 H new ATOM 0 HB VAL A1089 0.627 -49.732 11.555 1.00 30.13 H new ATOM 0 HG11 VAL A1089 2.277 -50.641 13.141 1.00 34.41 H new ATOM 0 HG12 VAL A1089 0.791 -51.620 13.099 1.00 34.41 H new ATOM 0 HG13 VAL A1089 2.257 -52.191 12.267 1.00 34.41 H new ATOM 0 HG21 VAL A1089 3.031 -49.433 11.123 1.00 50.45 H new ATOM 0 HG22 VAL A1089 3.042 -50.934 10.167 1.00 50.45 H new ATOM 0 HG23 VAL A1089 2.096 -49.532 9.612 1.00 50.45 H new