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 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 2.822 -14.986 10.286 1.00 41.43 N ATOM 173 CA LEU A1065 1.692 -15.875 10.041 1.00 11.03 C ATOM 174 C LEU A1065 2.120 -17.083 9.213 1.00 4.03 C ATOM 175 O LEU A1065 1.636 -18.196 9.424 1.00 50.34 O ATOM 176 CB LEU A1065 0.571 -15.123 9.324 1.00 54.44 C ATOM 177 CG LEU A1065 -0.232 -14.140 10.177 1.00 62.31 C ATOM 178 CD1 LEU A1065 -1.147 -13.297 9.304 1.00 75.10 C ATOM 179 CD2 LEU A1065 -1.036 -14.885 11.233 1.00 22.21 C ATOM 0 HA LEU A1065 1.325 -16.229 11.004 1.00 11.03 H new ATOM 0 HB2 LEU A1065 1.005 -14.576 8.487 1.00 54.44 H new ATOM 0 HB3 LEU A1065 -0.118 -15.855 8.903 1.00 54.44 H new ATOM 0 HG LEU A1065 0.466 -13.473 10.683 1.00 62.31 H new ATOM 0 HD11 LEU A1065 -1.710 -12.604 9.929 1.00 75.10 H new ATOM 0 HD12 LEU A1065 -0.549 -12.735 8.587 1.00 75.10 H new ATOM 0 HD13 LEU A1065 -1.839 -13.947 8.769 1.00 75.10 H new ATOM 0 HD21 LEU A1065 -1.601 -14.170 11.831 1.00 22.21 H new ATOM 0 HD22 LEU A1065 -1.724 -15.576 10.746 1.00 22.21 H new ATOM 0 HD23 LEU A1065 -0.359 -15.443 11.879 1.00 22.21 H new ATOM 191 N TYR A1066 3.031 -16.857 8.274 1.00 42.51 N ATOM 192 CA TYR A1066 3.525 -17.927 7.414 1.00 4.53 C ATOM 193 C TYR A1066 4.016 -19.109 8.244 1.00 54.12 C ATOM 194 O TYR A1066 4.050 -20.245 7.768 1.00 41.54 O ATOM 195 CB TYR A1066 4.654 -17.412 6.521 1.00 54.42 C ATOM 196 CG TYR A1066 5.927 -17.098 7.274 1.00 53.22 C ATOM 197 CD1 TYR A1066 6.087 -15.886 7.934 1.00 0.04 C ATOM 198 CD2 TYR A1066 6.970 -18.015 7.326 1.00 12.43 C ATOM 199 CE1 TYR A1066 7.249 -15.595 8.622 1.00 23.22 C ATOM 200 CE2 TYR A1066 8.134 -17.734 8.013 1.00 42.01 C ATOM 201 CZ TYR A1066 8.269 -16.523 8.659 1.00 43.35 C ATOM 202 OH TYR A1066 9.427 -16.237 9.346 1.00 72.44 O ATOM 0 H TYR A1066 3.443 -15.943 8.088 1.00 42.51 H new ATOM 0 HA TYR A1066 2.700 -18.265 6.786 1.00 4.53 H new ATOM 0 HB2 TYR A1066 4.869 -18.158 5.756 1.00 54.42 H new ATOM 0 HB3 TYR A1066 4.316 -16.513 6.005 1.00 54.42 H new ATOM 0 HD1 TYR A1066 5.289 -15.159 7.909 1.00 0.04 H new ATOM 0 HD2 TYR A1066 6.868 -18.964 6.820 1.00 12.43 H new ATOM 0 HE1 TYR A1066 7.358 -14.647 9.128 1.00 23.22 H new ATOM 0 HE2 TYR A1066 8.934 -18.458 8.044 1.00 42.01 H new ATOM 0 HH TYR A1066 10.045 -16.995 9.276 1.00 72.44 H new ATOM 212 N LEU A1067 4.396 -18.834 9.486 1.00 23.04 N ATOM 213 CA LEU A1067 4.885 -19.874 10.384 1.00 72.43 C ATOM 214 C LEU A1067 3.728 -20.671 10.977 1.00 51.12 C ATOM 215 O LEU A1067 3.798 -21.895 11.092 1.00 61.25 O ATOM 216 CB LEU A1067 5.721 -19.255 11.506 1.00 60.41 C ATOM 217 CG LEU A1067 6.883 -18.365 11.065 1.00 63.21 C ATOM 218 CD1 LEU A1067 7.134 -17.268 12.088 1.00 71.35 C ATOM 219 CD2 LEU A1067 8.141 -19.196 10.852 1.00 1.12 C ATOM 0 H LEU A1067 4.375 -17.900 9.895 1.00 23.04 H new ATOM 0 HA LEU A1067 5.511 -20.554 9.805 1.00 72.43 H new ATOM 0 HB2 LEU A1067 5.060 -18.666 12.142 1.00 60.41 H new ATOM 0 HB3 LEU A1067 6.120 -20.061 12.121 1.00 60.41 H new ATOM 0 HG LEU A1067 6.616 -17.896 10.118 1.00 63.21 H new ATOM 0 HD11 LEU A1067 7.965 -16.645 11.757 1.00 71.35 H new ATOM 0 HD12 LEU A1067 6.239 -16.655 12.191 1.00 71.35 H new ATOM 0 HD13 LEU A1067 7.379 -17.717 13.051 1.00 71.35 H new ATOM 0 HD21 LEU A1067 8.958 -18.546 10.538 1.00 1.12 H new ATOM 0 HD22 LEU A1067 8.410 -19.694 11.784 1.00 1.12 H new ATOM 0 HD23 LEU A1067 7.957 -19.944 10.081 1.00 1.12 H new ATOM 231 N TYR A1068 2.663 -19.969 11.349 1.00 22.51 N ATOM 232 CA TYR A1068 1.490 -20.611 11.930 1.00 21.32 C ATOM 233 C TYR A1068 0.738 -21.424 10.880 1.00 3.21 C ATOM 234 O TYR A1068 0.183 -22.482 11.177 1.00 61.34 O ATOM 235 CB TYR A1068 0.560 -19.563 12.542 1.00 23.25 C ATOM 236 CG TYR A1068 -0.748 -19.407 11.802 1.00 15.11 C ATOM 237 CD1 TYR A1068 -1.797 -20.294 12.010 1.00 21.01 C ATOM 238 CD2 TYR A1068 -0.935 -18.374 10.892 1.00 62.20 C ATOM 239 CE1 TYR A1068 -2.995 -20.156 11.335 1.00 72.13 C ATOM 240 CE2 TYR A1068 -2.129 -18.227 10.212 1.00 1.33 C ATOM 241 CZ TYR A1068 -3.155 -19.121 10.438 1.00 13.40 C ATOM 242 OH TYR A1068 -4.345 -18.979 9.762 1.00 13.44 O ATOM 0 H TYR A1068 2.588 -18.956 11.259 1.00 22.51 H new ATOM 0 HA TYR A1068 1.829 -21.288 12.714 1.00 21.32 H new ATOM 0 HB2 TYR A1068 0.352 -19.835 13.577 1.00 23.25 H new ATOM 0 HB3 TYR A1068 1.073 -18.602 12.562 1.00 23.25 H new ATOM 0 HD1 TYR A1068 -1.674 -21.106 12.712 1.00 21.01 H new ATOM 0 HD2 TYR A1068 -0.133 -17.673 10.713 1.00 62.20 H new ATOM 0 HE1 TYR A1068 -3.800 -20.854 11.509 1.00 72.13 H new ATOM 0 HE2 TYR A1068 -2.258 -17.418 9.508 1.00 1.33 H new ATOM 0 HH TYR A1068 -4.294 -18.200 9.170 1.00 13.44 H new ATOM 252 N VAL A1069 0.724 -20.920 9.650 1.00 2.03 N ATOM 253 CA VAL A1069 0.042 -21.599 8.554 1.00 64.33 C ATOM 254 C VAL A1069 0.829 -22.819 8.089 1.00 2.35 C ATOM 255 O VAL A1069 0.249 -23.821 7.667 1.00 14.22 O ATOM 256 CB VAL A1069 -0.173 -20.654 7.357 1.00 11.13 C ATOM 257 CG1 VAL A1069 1.155 -20.315 6.698 1.00 41.31 C ATOM 258 CG2 VAL A1069 -1.132 -21.277 6.353 1.00 5.32 C ATOM 0 H VAL A1069 1.177 -20.045 9.387 1.00 2.03 H new ATOM 0 HA VAL A1069 -0.928 -21.919 8.934 1.00 64.33 H new ATOM 0 HB VAL A1069 -0.616 -19.728 7.723 1.00 11.13 H new ATOM 0 HG11 VAL A1069 0.982 -19.647 5.855 1.00 41.31 H new ATOM 0 HG12 VAL A1069 1.806 -19.825 7.422 1.00 41.31 H new ATOM 0 HG13 VAL A1069 1.630 -21.230 6.344 1.00 41.31 H new ATOM 0 HG21 VAL A1069 -1.273 -20.596 5.514 1.00 5.32 H new ATOM 0 HG22 VAL A1069 -0.719 -22.219 5.991 1.00 5.32 H new ATOM 0 HG23 VAL A1069 -2.092 -21.463 6.834 1.00 5.32 H new ATOM 268 N LEU A1070 2.152 -22.730 8.169 1.00 1.25 N ATOM 269 CA LEU A1070 3.019 -23.827 7.757 1.00 23.13 C ATOM 270 C LEU A1070 3.010 -24.947 8.793 1.00 32.40 C ATOM 271 O LEU A1070 3.072 -26.127 8.447 1.00 12.11 O ATOM 272 CB LEU A1070 4.448 -23.324 7.547 1.00 52.32 C ATOM 273 CG LEU A1070 5.376 -24.247 6.758 1.00 33.22 C ATOM 274 CD1 LEU A1070 5.079 -24.158 5.269 1.00 53.11 C ATOM 275 CD2 LEU A1070 6.832 -23.902 7.034 1.00 22.34 C ATOM 0 H LEU A1070 2.648 -21.909 8.516 1.00 1.25 H new ATOM 0 HA LEU A1070 2.638 -24.224 6.816 1.00 23.13 H new ATOM 0 HB2 LEU A1070 4.402 -22.364 7.034 1.00 52.32 H new ATOM 0 HB3 LEU A1070 4.895 -23.142 8.524 1.00 52.32 H new ATOM 0 HG LEU A1070 5.198 -25.272 7.082 1.00 33.22 H new ATOM 0 HD11 LEU A1070 5.750 -24.822 4.724 1.00 53.11 H new ATOM 0 HD12 LEU A1070 4.046 -24.455 5.086 1.00 53.11 H new ATOM 0 HD13 LEU A1070 5.228 -23.133 4.929 1.00 53.11 H new ATOM 0 HD21 LEU A1070 7.478 -24.569 6.464 1.00 22.34 H new ATOM 0 HD22 LEU A1070 7.024 -22.871 6.738 1.00 22.34 H new ATOM 0 HD23 LEU A1070 7.038 -24.019 8.098 1.00 22.34 H new ATOM 287 N SER A1071 2.929 -24.569 10.065 1.00 11.01 N ATOM 288 CA SER A1071 2.913 -25.541 11.151 1.00 65.43 C ATOM 289 C SER A1071 1.565 -26.253 11.225 1.00 75.43 C ATOM 290 O SER A1071 1.478 -27.397 11.668 1.00 32.21 O ATOM 291 CB SER A1071 3.211 -24.853 12.485 1.00 72.25 C ATOM 292 OG SER A1071 2.996 -25.734 13.573 1.00 44.24 O ATOM 0 H SER A1071 2.873 -23.597 10.368 1.00 11.01 H new ATOM 0 HA SER A1071 3.686 -26.283 10.951 1.00 65.43 H new ATOM 0 HB2 SER A1071 4.243 -24.504 12.495 1.00 72.25 H new ATOM 0 HB3 SER A1071 2.576 -23.974 12.594 1.00 72.25 H new ATOM 0 HG SER A1071 3.195 -25.271 14.413 1.00 44.24 H new ATOM 298 N GLY A1072 0.516 -25.565 10.784 1.00 23.24 N ATOM 299 CA GLY A1072 -0.814 -26.146 10.807 1.00 60.10 C ATOM 300 C GLY A1072 -1.027 -27.152 9.693 1.00 61.10 C ATOM 301 O GLY A1072 -1.676 -28.180 9.892 1.00 45.33 O ATOM 0 H GLY A1072 0.563 -24.617 10.412 1.00 23.24 H new ATOM 0 HA2 GLY A1072 -0.978 -26.633 11.768 1.00 60.10 H new ATOM 0 HA3 GLY A1072 -1.556 -25.352 10.722 1.00 60.10 H new ATOM 305 N ILE A1073 -0.480 -26.856 8.519 1.00 32.24 N ATOM 306 CA ILE A1073 -0.615 -27.742 7.370 1.00 33.42 C ATOM 307 C ILE A1073 0.272 -28.974 7.518 1.00 65.10 C ATOM 308 O ILE A1073 -0.064 -30.056 7.039 1.00 50.22 O ATOM 309 CB ILE A1073 -0.257 -27.021 6.057 1.00 24.24 C ATOM 310 CG1 ILE A1073 1.231 -26.665 6.034 1.00 3.44 C ATOM 311 CG2 ILE A1073 -1.109 -25.772 5.891 1.00 32.00 C ATOM 312 CD1 ILE A1073 1.671 -25.990 4.755 1.00 1.42 C ATOM 0 H ILE A1073 0.060 -26.010 8.339 1.00 32.24 H new ATOM 0 HA ILE A1073 -1.660 -28.051 7.332 1.00 33.42 H new ATOM 0 HB ILE A1073 -0.463 -27.692 5.223 1.00 24.24 H new ATOM 0 HG12 ILE A1073 1.452 -26.009 6.876 1.00 3.44 H new ATOM 0 HG13 ILE A1073 1.816 -27.574 6.175 1.00 3.44 H new ATOM 0 HG21 ILE A1073 -0.845 -25.273 4.959 1.00 32.00 H new ATOM 0 HG22 ILE A1073 -2.163 -26.051 5.868 1.00 32.00 H new ATOM 0 HG23 ILE A1073 -0.931 -25.096 6.728 1.00 32.00 H new ATOM 0 HD11 ILE A1073 2.737 -25.767 4.809 1.00 1.42 H new ATOM 0 HD12 ILE A1073 1.482 -26.652 3.910 1.00 1.42 H new ATOM 0 HD13 ILE A1073 1.113 -25.063 4.622 1.00 1.42 H new ATOM 324 N GLY A1074 1.408 -28.801 8.187 1.00 73.15 N ATOM 325 CA GLY A1074 2.326 -29.906 8.388 1.00 65.45 C ATOM 326 C GLY A1074 1.837 -30.882 9.440 1.00 60.32 C ATOM 327 O GLY A1074 2.075 -32.085 9.340 1.00 65.13 O ATOM 0 H GLY A1074 1.709 -27.915 8.593 1.00 73.15 H new ATOM 0 HA2 GLY A1074 2.467 -30.434 7.445 1.00 65.45 H new ATOM 0 HA3 GLY A1074 3.300 -29.516 8.683 1.00 65.45 H new ATOM 331 N GLY A1075 1.152 -30.362 10.454 1.00 11.30 N ATOM 332 CA GLY A1075 0.640 -31.210 11.515 1.00 62.03 C ATOM 333 C GLY A1075 -0.574 -32.008 11.086 1.00 52.31 C ATOM 334 O GLY A1075 -0.778 -33.136 11.538 1.00 52.23 O ATOM 0 H GLY A1075 0.943 -29.369 10.560 1.00 11.30 H new ATOM 0 HA2 GLY A1075 1.424 -31.894 11.839 1.00 62.03 H new ATOM 0 HA3 GLY A1075 0.380 -30.593 12.375 1.00 62.03 H new ATOM 338 N LEU A1076 -1.385 -31.423 10.211 1.00 1.40 N ATOM 339 CA LEU A1076 -2.588 -32.087 9.720 1.00 0.23 C ATOM 340 C LEU A1076 -2.233 -33.215 8.758 1.00 73.40 C ATOM 341 O LEU A1076 -2.862 -34.275 8.766 1.00 4.01 O ATOM 342 CB LEU A1076 -3.504 -31.078 9.026 1.00 54.52 C ATOM 343 CG LEU A1076 -4.385 -30.229 9.943 1.00 40.11 C ATOM 344 CD1 LEU A1076 -4.632 -28.860 9.328 1.00 13.20 C ATOM 345 CD2 LEU A1076 -5.703 -30.937 10.221 1.00 52.44 C ATOM 0 H LEU A1076 -1.232 -30.491 9.827 1.00 1.40 H new ATOM 0 HA LEU A1076 -3.112 -32.515 10.575 1.00 0.23 H new ATOM 0 HB2 LEU A1076 -2.886 -30.409 8.427 1.00 54.52 H new ATOM 0 HB3 LEU A1076 -4.150 -31.619 8.335 1.00 54.52 H new ATOM 0 HG LEU A1076 -3.863 -30.090 10.890 1.00 40.11 H new ATOM 0 HD11 LEU A1076 -5.261 -28.270 9.995 1.00 13.20 H new ATOM 0 HD12 LEU A1076 -3.680 -28.350 9.181 1.00 13.20 H new ATOM 0 HD13 LEU A1076 -5.133 -28.978 8.367 1.00 13.20 H new ATOM 0 HD21 LEU A1076 -6.317 -30.318 10.875 1.00 52.44 H new ATOM 0 HD22 LEU A1076 -6.230 -31.107 9.282 1.00 52.44 H new ATOM 0 HD23 LEU A1076 -5.507 -31.894 10.705 1.00 52.44 H new ATOM 357 N LEU A1077 -1.222 -32.983 7.929 1.00 72.14 N ATOM 358 CA LEU A1077 -0.780 -33.981 6.960 1.00 12.02 C ATOM 359 C LEU A1077 -0.129 -35.169 7.661 1.00 70.12 C ATOM 360 O LEU A1077 -0.297 -36.317 7.247 1.00 42.32 O ATOM 361 CB LEU A1077 0.202 -33.357 5.967 1.00 24.12 C ATOM 362 CG LEU A1077 -0.417 -32.679 4.745 1.00 31.11 C ATOM 363 CD1 LEU A1077 0.606 -31.797 4.049 1.00 55.11 C ATOM 364 CD2 LEU A1077 -0.970 -33.720 3.781 1.00 5.45 C ATOM 0 H LEU A1077 -0.692 -32.112 7.908 1.00 72.14 H new ATOM 0 HA LEU A1077 -1.655 -34.339 6.418 1.00 12.02 H new ATOM 0 HB2 LEU A1077 0.806 -32.621 6.498 1.00 24.12 H new ATOM 0 HB3 LEU A1077 0.881 -34.136 5.620 1.00 24.12 H new ATOM 0 HG LEU A1077 -1.241 -32.049 5.081 1.00 31.11 H new ATOM 0 HD11 LEU A1077 0.147 -31.323 3.181 1.00 55.11 H new ATOM 0 HD12 LEU A1077 0.955 -31.030 4.740 1.00 55.11 H new ATOM 0 HD13 LEU A1077 1.451 -32.405 3.726 1.00 55.11 H new ATOM 0 HD21 LEU A1077 -1.407 -33.220 2.917 1.00 5.45 H new ATOM 0 HD22 LEU A1077 -0.164 -34.376 3.452 1.00 5.45 H new ATOM 0 HD23 LEU A1077 -1.736 -34.311 4.284 1.00 5.45 H new ATOM 376 N LEU A1078 0.614 -34.886 8.725 1.00 20.31 N ATOM 377 CA LEU A1078 1.290 -35.931 9.486 1.00 2.35 C ATOM 378 C LEU A1078 0.294 -36.721 10.330 1.00 72.40 C ATOM 379 O LEU A1078 0.527 -37.885 10.657 1.00 24.32 O ATOM 380 CB LEU A1078 2.366 -35.321 10.386 1.00 11.20 C ATOM 381 CG LEU A1078 3.784 -35.299 9.815 1.00 63.30 C ATOM 382 CD1 LEU A1078 3.793 -34.672 8.430 1.00 30.45 C ATOM 383 CD2 LEU A1078 4.723 -34.549 10.749 1.00 54.43 C ATOM 0 H LEU A1078 0.764 -33.942 9.080 1.00 20.31 H new ATOM 0 HA LEU A1078 1.761 -36.613 8.778 1.00 2.35 H new ATOM 0 HB2 LEU A1078 2.075 -34.298 10.624 1.00 11.20 H new ATOM 0 HB3 LEU A1078 2.382 -35.874 11.325 1.00 11.20 H new ATOM 0 HG LEU A1078 4.136 -36.327 9.727 1.00 63.30 H new ATOM 0 HD11 LEU A1078 4.811 -34.665 8.040 1.00 30.45 H new ATOM 0 HD12 LEU A1078 3.153 -35.251 7.764 1.00 30.45 H new ATOM 0 HD13 LEU A1078 3.421 -33.649 8.491 1.00 30.45 H new ATOM 0 HD21 LEU A1078 5.728 -34.543 10.327 1.00 54.43 H new ATOM 0 HD22 LEU A1078 4.374 -33.523 10.869 1.00 54.43 H new ATOM 0 HD23 LEU A1078 4.740 -35.043 11.721 1.00 54.43 H new ATOM 395 N LEU A1079 -0.817 -36.082 10.676 1.00 13.23 N ATOM 396 CA LEU A1079 -1.851 -36.725 11.480 1.00 54.32 C ATOM 397 C LEU A1079 -2.666 -37.702 10.639 1.00 54.41 C ATOM 398 O LEU A1079 -3.060 -38.768 11.114 1.00 34.01 O ATOM 399 CB LEU A1079 -2.775 -35.672 12.096 1.00 5.11 C ATOM 400 CG LEU A1079 -3.456 -36.062 13.409 1.00 35.54 C ATOM 401 CD1 LEU A1079 -4.385 -37.248 13.194 1.00 4.52 C ATOM 402 CD2 LEU A1079 -2.418 -36.382 14.474 1.00 3.32 C ATOM 0 H LEU A1079 -1.026 -35.119 10.413 1.00 13.23 H new ATOM 0 HA LEU A1079 -1.361 -37.282 12.279 1.00 54.32 H new ATOM 0 HB2 LEU A1079 -2.196 -34.764 12.266 1.00 5.11 H new ATOM 0 HB3 LEU A1079 -3.548 -35.425 11.368 1.00 5.11 H new ATOM 0 HG LEU A1079 -4.051 -35.216 13.754 1.00 35.54 H new ATOM 0 HD11 LEU A1079 -4.862 -37.513 14.138 1.00 4.52 H new ATOM 0 HD12 LEU A1079 -5.149 -36.984 12.463 1.00 4.52 H new ATOM 0 HD13 LEU A1079 -3.810 -38.098 12.827 1.00 4.52 H new ATOM 0 HD21 LEU A1079 -2.921 -36.657 15.401 1.00 3.32 H new ATOM 0 HD22 LEU A1079 -1.796 -37.212 14.138 1.00 3.32 H new ATOM 0 HD23 LEU A1079 -1.792 -35.506 14.647 1.00 3.32 H new ATOM 414 N LEU A1080 -2.914 -37.333 9.387 1.00 73.12 N ATOM 415 CA LEU A1080 -3.680 -38.177 8.478 1.00 33.14 C ATOM 416 C LEU A1080 -2.845 -39.360 7.998 1.00 22.21 C ATOM 417 O LEU A1080 -3.362 -40.460 7.801 1.00 73.44 O ATOM 418 CB LEU A1080 -4.165 -37.361 7.277 1.00 24.43 C ATOM 419 CG LEU A1080 -5.392 -37.906 6.547 1.00 20.20 C ATOM 420 CD1 LEU A1080 -6.668 -37.479 7.256 1.00 71.10 C ATOM 421 CD2 LEU A1080 -5.402 -37.438 5.099 1.00 31.11 C ATOM 0 H LEU A1080 -2.595 -36.454 8.979 1.00 73.12 H new ATOM 0 HA LEU A1080 -4.543 -38.561 9.021 1.00 33.14 H new ATOM 0 HB2 LEU A1080 -4.389 -36.350 7.617 1.00 24.43 H new ATOM 0 HB3 LEU A1080 -3.346 -37.283 6.562 1.00 24.43 H new ATOM 0 HG LEU A1080 -5.343 -38.995 6.556 1.00 20.20 H new ATOM 0 HD11 LEU A1080 -7.531 -37.876 6.722 1.00 71.10 H new ATOM 0 HD12 LEU A1080 -6.664 -37.864 8.276 1.00 71.10 H new ATOM 0 HD13 LEU A1080 -6.725 -36.391 7.279 1.00 71.10 H new ATOM 0 HD21 LEU A1080 -6.283 -37.835 4.594 1.00 31.11 H new ATOM 0 HD22 LEU A1080 -5.427 -36.349 5.069 1.00 31.11 H new ATOM 0 HD23 LEU A1080 -4.503 -37.794 4.595 1.00 31.11 H new ATOM 433 N LEU A1081 -1.550 -39.127 7.816 1.00 61.13 N ATOM 434 CA LEU A1081 -0.641 -40.174 7.362 1.00 63.12 C ATOM 435 C LEU A1081 -0.283 -41.118 8.506 1.00 4.43 C ATOM 436 O LEU A1081 -0.100 -42.317 8.300 1.00 34.32 O ATOM 437 CB LEU A1081 0.632 -39.555 6.781 1.00 32.12 C ATOM 438 CG LEU A1081 1.857 -39.553 7.695 1.00 31.15 C ATOM 439 CD1 LEU A1081 2.555 -40.904 7.656 1.00 34.33 C ATOM 440 CD2 LEU A1081 2.818 -38.443 7.298 1.00 32.13 C ATOM 0 H LEU A1081 -1.106 -38.223 7.976 1.00 61.13 H new ATOM 0 HA LEU A1081 -1.147 -40.748 6.585 1.00 63.12 H new ATOM 0 HB2 LEU A1081 0.887 -40.090 5.867 1.00 32.12 H new ATOM 0 HB3 LEU A1081 0.414 -38.525 6.497 1.00 32.12 H new ATOM 0 HG LEU A1081 1.523 -39.369 8.716 1.00 31.15 H new ATOM 0 HD11 LEU A1081 3.425 -40.883 8.313 1.00 34.33 H new ATOM 0 HD12 LEU A1081 1.866 -41.679 7.991 1.00 34.33 H new ATOM 0 HD13 LEU A1081 2.875 -41.119 6.637 1.00 34.33 H new ATOM 0 HD21 LEU A1081 3.684 -38.457 7.960 1.00 32.13 H new ATOM 0 HD22 LEU A1081 3.145 -38.595 6.269 1.00 32.13 H new ATOM 0 HD23 LEU A1081 2.315 -37.480 7.380 1.00 32.13 H new ATOM 452 N ILE A1082 -0.187 -40.568 9.712 1.00 14.53 N ATOM 453 CA ILE A1082 0.144 -41.362 10.889 1.00 65.33 C ATOM 454 C ILE A1082 -1.023 -42.254 11.297 1.00 31.13 C ATOM 455 O ILE A1082 -0.826 -43.354 11.813 1.00 62.41 O ATOM 456 CB ILE A1082 0.532 -40.467 12.080 1.00 42.12 C ATOM 457 CG1 ILE A1082 1.984 -40.002 11.946 1.00 52.31 C ATOM 458 CG2 ILE A1082 0.329 -41.212 13.391 1.00 42.10 C ATOM 459 CD1 ILE A1082 2.301 -38.765 12.757 1.00 15.42 C ATOM 0 H ILE A1082 -0.334 -39.576 9.900 1.00 14.53 H new ATOM 0 HA ILE A1082 0.997 -41.985 10.620 1.00 65.33 H new ATOM 0 HB ILE A1082 -0.113 -39.588 12.079 1.00 42.12 H new ATOM 0 HG12 ILE A1082 2.646 -40.810 12.258 1.00 52.31 H new ATOM 0 HG13 ILE A1082 2.197 -39.802 10.896 1.00 52.31 H new ATOM 0 HG21 ILE A1082 0.608 -40.566 14.224 1.00 42.10 H new ATOM 0 HG22 ILE A1082 -0.718 -41.498 13.488 1.00 42.10 H new ATOM 0 HG23 ILE A1082 0.952 -42.106 13.401 1.00 42.10 H new ATOM 0 HD11 ILE A1082 3.347 -38.494 12.613 1.00 15.42 H new ATOM 0 HD12 ILE A1082 1.665 -37.943 12.430 1.00 15.42 H new ATOM 0 HD13 ILE A1082 2.120 -38.966 13.813 1.00 15.42 H new ATOM 471 N PHE A1083 -2.239 -41.774 11.061 1.00 32.10 N ATOM 472 CA PHE A1083 -3.439 -42.528 11.402 1.00 22.12 C ATOM 473 C PHE A1083 -3.656 -43.678 10.424 1.00 74.14 C ATOM 474 O PHE A1083 -4.062 -44.772 10.815 1.00 31.12 O ATOM 475 CB PHE A1083 -4.662 -41.609 11.405 1.00 62.31 C ATOM 476 CG PHE A1083 -5.073 -41.164 12.779 1.00 1.44 C ATOM 477 CD1 PHE A1083 -4.122 -40.801 13.719 1.00 1.23 C ATOM 478 CD2 PHE A1083 -6.412 -41.109 13.132 1.00 50.44 C ATOM 479 CE1 PHE A1083 -4.497 -40.390 14.984 1.00 3.13 C ATOM 480 CE2 PHE A1083 -6.794 -40.698 14.396 1.00 52.30 C ATOM 481 CZ PHE A1083 -5.835 -40.340 15.323 1.00 21.03 C ATOM 0 H PHE A1083 -2.419 -40.865 10.634 1.00 32.10 H new ATOM 0 HA PHE A1083 -3.304 -42.944 12.400 1.00 22.12 H new ATOM 0 HB2 PHE A1083 -4.448 -40.731 10.796 1.00 62.31 H new ATOM 0 HB3 PHE A1083 -5.497 -42.127 10.934 1.00 62.31 H new ATOM 0 HD1 PHE A1083 -3.074 -40.840 13.460 1.00 1.23 H new ATOM 0 HD2 PHE A1083 -7.166 -41.390 12.412 1.00 50.44 H new ATOM 0 HE1 PHE A1083 -3.745 -40.108 15.706 1.00 3.13 H new ATOM 0 HE2 PHE A1083 -7.841 -40.657 14.658 1.00 52.30 H new ATOM 0 HZ PHE A1083 -6.131 -40.021 16.312 1.00 21.03 H new ATOM 491 N ILE A1084 -3.382 -43.421 9.148 1.00 4.11 N ATOM 492 CA ILE A1084 -3.547 -44.434 8.113 1.00 12.05 C ATOM 493 C ILE A1084 -2.407 -45.447 8.148 1.00 61.25 C ATOM 494 O ILE A1084 -2.610 -46.636 7.904 1.00 53.53 O ATOM 495 CB ILE A1084 -3.614 -43.801 6.711 1.00 63.42 C ATOM 496 CG1 ILE A1084 -4.857 -42.919 6.584 1.00 4.34 C ATOM 497 CG2 ILE A1084 -3.612 -44.882 5.641 1.00 0.13 C ATOM 498 CD1 ILE A1084 -4.980 -42.237 5.240 1.00 71.21 C ATOM 0 H ILE A1084 -3.045 -42.521 8.807 1.00 4.11 H new ATOM 0 HA ILE A1084 -4.489 -44.943 8.318 1.00 12.05 H new ATOM 0 HB ILE A1084 -2.733 -43.175 6.569 1.00 63.42 H new ATOM 0 HG12 ILE A1084 -5.744 -43.529 6.755 1.00 4.34 H new ATOM 0 HG13 ILE A1084 -4.836 -42.160 7.366 1.00 4.34 H new ATOM 0 HG21 ILE A1084 -3.660 -44.419 4.656 1.00 0.13 H new ATOM 0 HG22 ILE A1084 -2.699 -45.471 5.721 1.00 0.13 H new ATOM 0 HG23 ILE A1084 -4.476 -45.532 5.779 1.00 0.13 H new ATOM 0 HD11 ILE A1084 -5.884 -41.629 5.222 1.00 71.21 H new ATOM 0 HD12 ILE A1084 -4.111 -41.600 5.074 1.00 71.21 H new ATOM 0 HD13 ILE A1084 -5.034 -42.990 4.454 1.00 71.21 H new ATOM 510 N VAL A1085 -1.206 -44.967 8.456 1.00 44.23 N ATOM 511 CA VAL A1085 -0.033 -45.829 8.527 1.00 31.24 C ATOM 512 C VAL A1085 -0.120 -46.780 9.716 1.00 22.13 C ATOM 513 O VAL A1085 0.377 -47.906 9.663 1.00 53.11 O ATOM 514 CB VAL A1085 1.264 -45.005 8.637 1.00 31.32 C ATOM 515 CG1 VAL A1085 2.407 -45.874 9.140 1.00 42.53 C ATOM 516 CG2 VAL A1085 1.610 -44.378 7.295 1.00 42.14 C ATOM 0 H VAL A1085 -1.020 -43.985 8.660 1.00 44.23 H new ATOM 0 HA VAL A1085 -0.010 -46.408 7.604 1.00 31.24 H new ATOM 0 HB VAL A1085 1.106 -44.203 9.358 1.00 31.32 H new ATOM 0 HG11 VAL A1085 3.315 -45.275 9.211 1.00 42.53 H new ATOM 0 HG12 VAL A1085 2.156 -46.272 10.123 1.00 42.53 H new ATOM 0 HG13 VAL A1085 2.570 -46.699 8.446 1.00 42.53 H new ATOM 0 HG21 VAL A1085 2.529 -43.799 7.390 1.00 42.14 H new ATOM 0 HG22 VAL A1085 1.751 -45.163 6.552 1.00 42.14 H new ATOM 0 HG23 VAL A1085 0.799 -43.722 6.980 1.00 42.14 H new ATOM 526 N LEU A1086 -0.757 -46.321 10.787 1.00 64.01 N ATOM 527 CA LEU A1086 -0.911 -47.130 11.991 1.00 65.42 C ATOM 528 C LEU A1086 -2.068 -48.113 11.842 1.00 22.21 C ATOM 529 O LEU A1086 -2.036 -49.213 12.394 1.00 74.40 O ATOM 530 CB LEU A1086 -1.142 -46.232 13.208 1.00 14.32 C ATOM 531 CG LEU A1086 0.109 -45.623 13.840 1.00 42.23 C ATOM 532 CD1 LEU A1086 -0.267 -44.726 15.010 1.00 10.24 C ATOM 533 CD2 LEU A1086 1.066 -46.717 14.291 1.00 42.30 C ATOM 0 H LEU A1086 -1.175 -45.393 10.847 1.00 64.01 H new ATOM 0 HA LEU A1086 0.008 -47.698 12.137 1.00 65.42 H new ATOM 0 HB2 LEU A1086 -1.808 -45.421 12.914 1.00 14.32 H new ATOM 0 HB3 LEU A1086 -1.663 -46.813 13.969 1.00 14.32 H new ATOM 0 HG LEU A1086 0.613 -45.015 13.089 1.00 42.23 H new ATOM 0 HD11 LEU A1086 0.636 -44.301 15.448 1.00 10.24 H new ATOM 0 HD12 LEU A1086 -0.913 -43.921 14.659 1.00 10.24 H new ATOM 0 HD13 LEU A1086 -0.794 -45.312 15.763 1.00 10.24 H new ATOM 0 HD21 LEU A1086 1.951 -46.265 14.738 1.00 42.30 H new ATOM 0 HD22 LEU A1086 0.572 -47.352 15.026 1.00 42.30 H new ATOM 0 HD23 LEU A1086 1.361 -47.319 13.432 1.00 42.30 H new ATOM 545 N TYR A1087 -3.088 -47.708 11.093 1.00 71.33 N ATOM 546 CA TYR A1087 -4.255 -48.553 10.872 1.00 75.11 C ATOM 547 C TYR A1087 -3.969 -49.610 9.810 1.00 12.10 C ATOM 548 O TYR A1087 -4.687 -50.605 9.697 1.00 43.05 O ATOM 549 CB TYR A1087 -5.454 -47.701 10.449 1.00 73.02 C ATOM 550 CG TYR A1087 -6.158 -48.217 9.215 1.00 54.24 C ATOM 551 CD1 TYR A1087 -7.168 -49.167 9.312 1.00 64.44 C ATOM 552 CD2 TYR A1087 -5.815 -47.753 7.950 1.00 62.12 C ATOM 553 CE1 TYR A1087 -7.813 -49.642 8.187 1.00 73.13 C ATOM 554 CE2 TYR A1087 -6.456 -48.221 6.820 1.00 12.43 C ATOM 555 CZ TYR A1087 -7.454 -49.165 6.943 1.00 72.42 C ATOM 556 OH TYR A1087 -8.095 -49.634 5.819 1.00 4.23 O ATOM 0 H TYR A1087 -3.130 -46.801 10.629 1.00 71.33 H new ATOM 0 HA TYR A1087 -4.489 -49.059 11.809 1.00 75.11 H new ATOM 0 HB2 TYR A1087 -6.167 -47.658 11.272 1.00 73.02 H new ATOM 0 HB3 TYR A1087 -5.117 -46.681 10.265 1.00 73.02 H new ATOM 0 HD1 TYR A1087 -7.453 -49.540 10.284 1.00 64.44 H new ATOM 0 HD2 TYR A1087 -5.034 -47.014 7.849 1.00 62.12 H new ATOM 0 HE1 TYR A1087 -8.594 -50.382 8.280 1.00 73.13 H new ATOM 0 HE2 TYR A1087 -6.177 -47.850 5.845 1.00 12.43 H new ATOM 0 HH TYR A1087 -7.724 -49.196 5.024 1.00 4.23 H new ATOM 566 N LYS A1088 -2.915 -49.388 9.032 1.00 72.33 N ATOM 567 CA LYS A1088 -2.530 -50.321 7.979 1.00 14.24 C ATOM 568 C LYS A1088 -1.328 -51.157 8.406 1.00 31.22 C ATOM 569 O LYS A1088 -1.038 -52.195 7.810 1.00 3.03 O ATOM 570 CB LYS A1088 -2.206 -49.563 6.690 1.00 45.42 C ATOM 571 CG LYS A1088 -0.886 -48.813 6.742 1.00 62.04 C ATOM 572 CD LYS A1088 -0.727 -47.878 5.554 1.00 31.44 C ATOM 573 CE LYS A1088 0.737 -47.669 5.200 1.00 43.02 C ATOM 574 NZ LYS A1088 1.263 -48.766 4.342 1.00 31.42 N ATOM 0 H LYS A1088 -2.312 -48.569 9.111 1.00 72.33 H new ATOM 0 HA LYS A1088 -3.370 -50.991 7.797 1.00 14.24 H new ATOM 0 HB2 LYS A1088 -2.181 -50.269 5.860 1.00 45.42 H new ATOM 0 HB3 LYS A1088 -3.009 -48.855 6.483 1.00 45.42 H new ATOM 0 HG2 LYS A1088 -0.829 -48.240 7.667 1.00 62.04 H new ATOM 0 HG3 LYS A1088 -0.062 -49.526 6.757 1.00 62.04 H new ATOM 0 HD2 LYS A1088 -1.255 -48.289 4.693 1.00 31.44 H new ATOM 0 HD3 LYS A1088 -1.188 -46.917 5.782 1.00 31.44 H new ATOM 0 HE2 LYS A1088 0.853 -46.716 4.683 1.00 43.02 H new ATOM 0 HE3 LYS A1088 1.327 -47.609 6.115 1.00 43.02 H new ATOM 0 HZ1 LYS A1088 2.264 -48.586 4.123 1.00 31.42 H new ATOM 0 HZ2 LYS A1088 1.176 -49.672 4.845 1.00 31.42 H new ATOM 0 HZ3 LYS A1088 0.717 -48.807 3.458 1.00 31.42 H new ATOM 588 N VAL A1089 -0.631 -50.699 9.441 1.00 2.24 N ATOM 589 CA VAL A1089 0.538 -51.406 9.949 1.00 64.32 C ATOM 590 C VAL A1089 0.140 -52.459 10.976 1.00 24.24 C ATOM 591 O VAL A1089 0.780 -53.504 11.091 1.00 2.32 O ATOM 592 CB VAL A1089 1.546 -50.434 10.591 1.00 23.54 C ATOM 593 CG1 VAL A1089 2.321 -51.125 11.702 1.00 23.41 C ATOM 594 CG2 VAL A1089 2.492 -49.875 9.539 1.00 13.44 C ATOM 0 H VAL A1089 -0.856 -49.841 9.944 1.00 2.24 H new ATOM 0 HA VAL A1089 1.008 -51.895 9.096 1.00 64.32 H new ATOM 0 HB VAL A1089 0.993 -49.603 11.028 1.00 23.54 H new ATOM 0 HG11 VAL A1089 3.028 -50.423 12.144 1.00 23.41 H new ATOM 0 HG12 VAL A1089 1.628 -51.472 12.468 1.00 23.41 H new ATOM 0 HG13 VAL A1089 2.864 -51.977 11.292 1.00 23.41 H new ATOM 0 HG21 VAL A1089 3.197 -49.190 10.011 1.00 13.44 H new ATOM 0 HG22 VAL A1089 3.039 -50.693 9.070 1.00 13.44 H new ATOM 0 HG23 VAL A1089 1.919 -49.341 8.781 1.00 13.44 H new