USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 276 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 : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -98:sc= 0.00983 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 180:sc= -1.88 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot -80:sc= 0.0934 USER MOD Single : A 32 SER OG : rot 100:sc= 0.751 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.167 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 67 N LEU A 5 7.540 -5.354 1.330 1.00 0.00 N ATOM 68 CA LEU A 5 6.371 -4.948 2.102 1.00 0.00 C ATOM 69 C LEU A 5 5.251 -5.976 1.976 1.00 0.00 C ATOM 70 O LEU A 5 4.656 -6.131 0.909 1.00 0.00 O ATOM 71 CB LEU A 5 5.875 -3.579 1.631 1.00 0.00 C ATOM 72 CG LEU A 5 6.480 -2.381 2.363 1.00 0.00 C ATOM 73 CD1 LEU A 5 6.376 -1.129 1.506 1.00 0.00 C ATOM 74 CD2 LEU A 5 5.792 -2.172 3.703 1.00 0.00 C ATOM 0 HA LEU A 5 6.664 -4.882 3.150 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.088 -3.480 0.567 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.791 -3.544 1.744 1.00 0.00 H new ATOM 0 HG LEU A 5 7.535 -2.585 2.548 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.811 -0.285 2.041 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.915 -1.282 0.571 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.328 -0.921 1.291 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.236 -1.315 4.210 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.730 -1.988 3.542 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.917 -3.063 4.319 1.00 0.00 H new ATOM 86 N PHE A 6 4.967 -6.671 3.071 1.00 0.00 N ATOM 87 CA PHE A 6 3.915 -7.681 3.082 1.00 0.00 C ATOM 88 C PHE A 6 2.617 -7.102 3.634 1.00 0.00 C ATOM 89 O PHE A 6 2.607 -6.013 4.208 1.00 0.00 O ATOM 90 CB PHE A 6 4.345 -8.888 3.920 1.00 0.00 C ATOM 91 CG PHE A 6 3.583 -10.142 3.599 1.00 0.00 C ATOM 92 CD1 PHE A 6 3.437 -10.564 2.288 1.00 0.00 C ATOM 93 CD2 PHE A 6 3.015 -10.901 4.611 1.00 0.00 C ATOM 94 CE1 PHE A 6 2.737 -11.718 1.990 1.00 0.00 C ATOM 95 CE2 PHE A 6 2.313 -12.055 4.320 1.00 0.00 C ATOM 96 CZ PHE A 6 2.175 -12.465 3.008 1.00 0.00 C ATOM 0 H PHE A 6 5.450 -6.554 3.962 1.00 0.00 H new ATOM 0 HA PHE A 6 3.743 -8.004 2.055 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.409 -9.068 3.764 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.213 -8.653 4.976 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.875 -9.984 1.489 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.123 -10.586 5.639 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.629 -12.035 0.963 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.873 -12.636 5.117 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.629 -13.368 2.778 1.00 0.00 H new ATOM 106 N ARG A 7 1.521 -7.834 3.454 1.00 0.00 N ATOM 107 CA ARG A 7 0.217 -7.389 3.935 1.00 0.00 C ATOM 108 C ARG A 7 0.267 -7.050 5.422 1.00 0.00 C ATOM 109 O ARG A 7 0.726 -7.850 6.237 1.00 0.00 O ATOM 110 CB ARG A 7 -0.846 -8.460 3.681 1.00 0.00 C ATOM 111 CG ARG A 7 -0.359 -9.878 3.935 1.00 0.00 C ATOM 112 CD ARG A 7 -1.386 -10.695 4.703 1.00 0.00 C ATOM 113 NE ARG A 7 -1.398 -12.095 4.284 1.00 0.00 N ATOM 114 CZ ARG A 7 -2.294 -12.987 4.699 1.00 0.00 C ATOM 115 NH1 ARG A 7 -3.254 -12.629 5.543 1.00 0.00 N ATOM 116 NH2 ARG A 7 -2.230 -14.239 4.268 1.00 0.00 N ATOM 0 H ARG A 7 1.510 -8.737 2.979 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.050 -6.488 3.383 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.708 -8.262 4.318 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.188 -8.382 2.649 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.144 -10.365 2.984 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.575 -9.847 4.496 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.170 -10.638 5.770 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.376 -10.264 4.555 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.676 -12.407 3.634 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.307 -11.666 5.876 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.938 -13.316 5.858 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.494 -14.518 3.619 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.916 -14.923 4.586 1.00 0.00 H new ATOM 130 N GLY A 8 -0.207 -5.858 5.765 1.00 0.00 N ATOM 131 CA GLY A 8 -0.207 -5.429 7.151 1.00 0.00 C ATOM 132 C GLY A 8 0.947 -4.498 7.468 1.00 0.00 C ATOM 133 O GLY A 8 1.410 -4.438 8.607 1.00 0.00 O ATOM 0 H GLY A 8 -0.592 -5.180 5.107 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.148 -4.925 7.373 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.153 -6.304 7.799 1.00 0.00 H new ATOM 137 N ALA A 9 1.412 -3.770 6.458 1.00 0.00 N ATOM 138 CA ALA A 9 2.520 -2.838 6.633 1.00 0.00 C ATOM 139 C ALA A 9 2.189 -1.475 6.034 1.00 0.00 C ATOM 140 O ALA A 9 1.278 -1.349 5.217 1.00 0.00 O ATOM 141 CB ALA A 9 3.786 -3.400 6.005 1.00 0.00 C ATOM 0 H ALA A 9 1.039 -3.808 5.510 1.00 0.00 H new ATOM 0 HA ALA A 9 2.687 -2.705 7.702 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.605 -2.694 6.143 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.039 -4.347 6.482 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.623 -3.562 4.940 1.00 0.00 H new ATOM 147 N ARG A 10 2.938 -0.457 6.447 1.00 0.00 N ATOM 148 CA ARG A 10 2.724 0.897 5.951 1.00 0.00 C ATOM 149 C ARG A 10 3.617 1.186 4.750 1.00 0.00 C ATOM 150 O ARG A 10 4.725 0.660 4.646 1.00 0.00 O ATOM 151 CB ARG A 10 2.995 1.917 7.060 1.00 0.00 C ATOM 152 CG ARG A 10 1.821 2.115 8.006 1.00 0.00 C ATOM 153 CD ARG A 10 1.319 3.551 7.985 1.00 0.00 C ATOM 154 NE ARG A 10 0.121 3.701 7.162 1.00 0.00 N ATOM 155 CZ ARG A 10 -0.311 4.867 6.689 1.00 0.00 C ATOM 156 NH1 ARG A 10 0.351 5.987 6.953 1.00 0.00 N ATOM 157 NH2 ARG A 10 -1.412 4.915 5.949 1.00 0.00 N ATOM 0 H ARG A 10 3.697 -0.544 7.123 1.00 0.00 H new ATOM 0 HA ARG A 10 1.684 0.980 5.635 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.863 1.594 7.635 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.251 2.875 6.607 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.011 1.442 7.726 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.121 1.849 9.020 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.102 3.874 9.003 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.104 4.204 7.604 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.415 2.863 6.937 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.197 5.957 7.522 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.014 6.877 6.587 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.926 4.058 5.743 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.744 5.809 5.586 1.00 0.00 H new ATOM 171 N CYS A 11 3.127 2.027 3.846 1.00 0.00 N ATOM 172 CA CYS A 11 3.880 2.389 2.650 1.00 0.00 C ATOM 173 C CYS A 11 3.352 3.689 2.051 1.00 0.00 C ATOM 174 O CYS A 11 2.146 3.851 1.862 1.00 0.00 O ATOM 175 CB CYS A 11 3.800 1.267 1.613 1.00 0.00 C ATOM 176 SG CYS A 11 2.109 0.901 1.041 1.00 0.00 S ATOM 0 H CYS A 11 2.212 2.471 3.918 1.00 0.00 H new ATOM 0 HA CYS A 11 4.922 2.536 2.935 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.412 1.538 0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.232 0.361 2.039 1.00 0.00 H new ATOM 181 N ARG A 12 4.260 4.613 1.755 1.00 0.00 N ATOM 182 CA ARG A 12 3.881 5.898 1.180 1.00 0.00 C ATOM 183 C ARG A 12 4.106 5.908 -0.329 1.00 0.00 C ATOM 184 O ARG A 12 4.772 5.028 -0.874 1.00 0.00 O ATOM 185 CB ARG A 12 4.674 7.031 1.837 1.00 0.00 C ATOM 186 CG ARG A 12 6.165 6.990 1.540 1.00 0.00 C ATOM 187 CD ARG A 12 6.942 6.332 2.669 1.00 0.00 C ATOM 188 NE ARG A 12 8.133 7.096 3.033 1.00 0.00 N ATOM 189 CZ ARG A 12 9.163 6.589 3.705 1.00 0.00 C ATOM 190 NH1 ARG A 12 9.153 5.319 4.091 1.00 0.00 N ATOM 191 NH2 ARG A 12 10.208 7.354 3.992 1.00 0.00 N ATOM 0 H ARG A 12 5.262 4.496 1.904 1.00 0.00 H new ATOM 0 HA ARG A 12 2.819 6.053 1.370 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.272 7.986 1.499 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.527 6.987 2.916 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.337 6.444 0.612 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.534 8.004 1.386 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.297 6.230 3.541 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.235 5.326 2.369 1.00 0.00 H new ATOM 0 HE ARG A 12 8.177 8.076 2.755 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.352 4.726 3.873 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.946 4.936 4.606 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.221 8.330 3.697 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.998 6.966 4.507 1.00 0.00 H new ATOM 205 N VAL A 13 3.539 6.906 -0.999 1.00 0.00 N ATOM 206 CA VAL A 13 3.671 7.031 -2.447 1.00 0.00 C ATOM 207 C VAL A 13 5.136 7.058 -2.877 1.00 0.00 C ATOM 208 O VAL A 13 5.544 6.319 -3.773 1.00 0.00 O ATOM 209 CB VAL A 13 2.981 8.308 -2.973 1.00 0.00 C ATOM 210 CG1 VAL A 13 1.470 8.167 -2.911 1.00 0.00 C ATOM 211 CG2 VAL A 13 3.436 9.532 -2.194 1.00 0.00 C ATOM 0 H VAL A 13 2.983 7.641 -0.562 1.00 0.00 H new ATOM 0 HA VAL A 13 3.184 6.154 -2.874 1.00 0.00 H new ATOM 0 HB VAL A 13 3.271 8.442 -4.015 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.004 9.078 -3.286 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.158 7.321 -3.523 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.162 8.001 -1.879 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.935 10.418 -2.584 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.185 9.407 -1.141 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.515 9.649 -2.298 1.00 0.00 H new ATOM 221 N TYR A 14 5.915 7.927 -2.243 1.00 0.00 N ATOM 222 CA TYR A 14 7.331 8.072 -2.566 1.00 0.00 C ATOM 223 C TYR A 14 8.203 7.151 -1.715 1.00 0.00 C ATOM 224 O TYR A 14 9.376 7.441 -1.479 1.00 0.00 O ATOM 225 CB TYR A 14 7.751 9.531 -2.375 1.00 0.00 C ATOM 226 CG TYR A 14 6.699 10.511 -2.846 1.00 0.00 C ATOM 227 CD1 TYR A 14 6.231 10.479 -4.154 1.00 0.00 C ATOM 228 CD2 TYR A 14 6.162 11.454 -1.980 1.00 0.00 C ATOM 229 CE1 TYR A 14 5.258 11.361 -4.586 1.00 0.00 C ATOM 230 CE2 TYR A 14 5.190 12.341 -2.404 1.00 0.00 C ATOM 231 CZ TYR A 14 4.742 12.289 -3.707 1.00 0.00 C ATOM 232 OH TYR A 14 3.773 13.169 -4.132 1.00 0.00 O ATOM 0 H TYR A 14 5.589 8.544 -1.499 1.00 0.00 H new ATOM 0 HA TYR A 14 7.475 7.783 -3.607 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.960 9.709 -1.320 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.678 9.711 -2.919 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.634 9.753 -4.845 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.509 11.495 -0.958 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.904 11.323 -5.606 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.784 13.070 -1.719 1.00 0.00 H new ATOM 0 HH TYR A 14 3.516 13.756 -3.390 1.00 0.00 H new ATOM 242 N SER A 15 7.630 6.043 -1.257 1.00 0.00 N ATOM 243 CA SER A 15 8.365 5.089 -0.434 1.00 0.00 C ATOM 244 C SER A 15 9.491 4.437 -1.232 1.00 0.00 C ATOM 245 O SER A 15 9.658 4.705 -2.422 1.00 0.00 O ATOM 246 CB SER A 15 7.422 4.012 0.105 1.00 0.00 C ATOM 247 OG SER A 15 7.124 3.049 -0.891 1.00 0.00 O ATOM 0 H SER A 15 6.661 5.784 -1.441 1.00 0.00 H new ATOM 0 HA SER A 15 8.801 5.633 0.404 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.879 3.521 0.964 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.499 4.475 0.455 1.00 0.00 H new ATOM 0 HG SER A 15 6.261 3.262 -1.304 1.00 0.00 H new ATOM 253 N GLY A 16 10.260 3.580 -0.568 1.00 0.00 N ATOM 254 CA GLY A 16 11.359 2.902 -1.228 1.00 0.00 C ATOM 255 C GLY A 16 10.888 1.787 -2.140 1.00 0.00 C ATOM 256 O GLY A 16 10.094 2.016 -3.054 1.00 0.00 O ATOM 0 H GLY A 16 10.141 3.343 0.417 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.932 3.625 -1.809 1.00 0.00 H new ATOM 0 HA3 GLY A 16 12.033 2.492 -0.476 1.00 0.00 H new ATOM 260 N ARG A 17 11.377 0.578 -1.892 1.00 0.00 N ATOM 261 CA ARG A 17 11.003 -0.581 -2.694 1.00 0.00 C ATOM 262 C ARG A 17 9.489 -0.768 -2.710 1.00 0.00 C ATOM 263 O ARG A 17 8.802 -0.444 -1.740 1.00 0.00 O ATOM 264 CB ARG A 17 11.678 -1.842 -2.151 1.00 0.00 C ATOM 265 CG ARG A 17 12.129 -2.806 -3.236 1.00 0.00 C ATOM 266 CD ARG A 17 12.903 -3.977 -2.653 1.00 0.00 C ATOM 267 NE ARG A 17 13.461 -4.838 -3.693 1.00 0.00 N ATOM 268 CZ ARG A 17 13.918 -6.068 -3.470 1.00 0.00 C ATOM 269 NH1 ARG A 17 13.884 -6.586 -2.249 1.00 0.00 N ATOM 270 NH2 ARG A 17 14.410 -6.784 -4.473 1.00 0.00 N ATOM 0 H ARG A 17 12.035 0.374 -1.140 1.00 0.00 H new ATOM 0 HA ARG A 17 11.340 -0.407 -3.716 1.00 0.00 H new ATOM 0 HB2 ARG A 17 12.541 -1.553 -1.552 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.986 -2.356 -1.485 1.00 0.00 H new ATOM 0 HG2 ARG A 17 11.260 -3.177 -3.779 1.00 0.00 H new ATOM 0 HG3 ARG A 17 12.754 -2.278 -3.957 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.709 -3.601 -2.023 1.00 0.00 H new ATOM 0 HD3 ARG A 17 12.245 -4.563 -2.012 1.00 0.00 H new ATOM 0 HE ARG A 17 13.503 -4.475 -4.645 1.00 0.00 H new ATOM 0 HH11 ARG A 17 13.506 -6.041 -1.474 1.00 0.00 H new ATOM 0 HH12 ARG A 17 14.236 -7.529 -2.085 1.00 0.00 H new ATOM 0 HH21 ARG A 17 14.438 -6.392 -5.414 1.00 0.00 H new ATOM 0 HH22 ARG A 17 14.760 -7.727 -4.303 1.00 0.00 H new ATOM 284 N SER A 18 8.972 -1.292 -3.817 1.00 0.00 N ATOM 285 CA SER A 18 7.539 -1.521 -3.958 1.00 0.00 C ATOM 286 C SER A 18 7.077 -2.654 -3.049 1.00 0.00 C ATOM 287 O SER A 18 7.882 -3.271 -2.352 1.00 0.00 O ATOM 288 CB SER A 18 7.194 -1.845 -5.412 1.00 0.00 C ATOM 289 OG SER A 18 7.704 -0.856 -6.291 1.00 0.00 O ATOM 0 H SER A 18 9.525 -1.566 -4.629 1.00 0.00 H new ATOM 0 HA SER A 18 7.020 -0.609 -3.663 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.605 -2.819 -5.678 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.112 -1.914 -5.526 1.00 0.00 H new ATOM 0 HG SER A 18 7.471 -1.088 -7.214 1.00 0.00 H new ATOM 295 N CYS A 19 5.776 -2.924 -3.062 1.00 0.00 N ATOM 296 CA CYS A 19 5.209 -3.986 -2.239 1.00 0.00 C ATOM 297 C CYS A 19 5.633 -5.358 -2.752 1.00 0.00 C ATOM 298 O CYS A 19 6.238 -5.473 -3.818 1.00 0.00 O ATOM 299 CB CYS A 19 3.683 -3.885 -2.217 1.00 0.00 C ATOM 300 SG CYS A 19 3.022 -2.850 -0.872 1.00 0.00 S ATOM 0 H CYS A 19 5.095 -2.423 -3.633 1.00 0.00 H new ATOM 0 HA CYS A 19 5.588 -3.865 -1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.343 -3.482 -3.171 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.265 -4.888 -2.128 1.00 0.00 H new ATOM 305 N CYS A 20 5.311 -6.396 -1.987 1.00 0.00 N ATOM 306 CA CYS A 20 5.658 -7.761 -2.366 1.00 0.00 C ATOM 307 C CYS A 20 4.884 -8.195 -3.607 1.00 0.00 C ATOM 308 O CYS A 20 4.072 -7.438 -4.140 1.00 0.00 O ATOM 309 CB CYS A 20 5.371 -8.723 -1.212 1.00 0.00 C ATOM 310 SG CYS A 20 6.375 -8.416 0.278 1.00 0.00 S ATOM 0 H CYS A 20 4.811 -6.318 -1.102 1.00 0.00 H new ATOM 0 HA CYS A 20 6.723 -7.787 -2.595 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.316 -8.652 -0.947 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.546 -9.744 -1.552 1.00 0.00 H new ATOM 0 HG CYS A 20 6.059 -9.278 1.199 1.00 0.00 H new ATOM 315 N PHE A 21 5.142 -9.416 -4.062 1.00 0.00 N ATOM 316 CA PHE A 21 4.471 -9.951 -5.241 1.00 0.00 C ATOM 317 C PHE A 21 2.975 -10.114 -4.988 1.00 0.00 C ATOM 318 O PHE A 21 2.564 -10.670 -3.970 1.00 0.00 O ATOM 319 CB PHE A 21 5.083 -11.295 -5.638 1.00 0.00 C ATOM 320 CG PHE A 21 4.664 -11.767 -7.000 1.00 0.00 C ATOM 321 CD1 PHE A 21 4.887 -10.980 -8.119 1.00 0.00 C ATOM 322 CD2 PHE A 21 4.047 -12.998 -7.162 1.00 0.00 C ATOM 323 CE1 PHE A 21 4.503 -11.412 -9.374 1.00 0.00 C ATOM 324 CE2 PHE A 21 3.661 -13.435 -8.415 1.00 0.00 C ATOM 325 CZ PHE A 21 3.889 -12.641 -9.523 1.00 0.00 C ATOM 0 H PHE A 21 5.811 -10.054 -3.632 1.00 0.00 H new ATOM 0 HA PHE A 21 4.608 -9.243 -6.058 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.170 -11.213 -5.609 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.801 -12.046 -4.900 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.366 -10.018 -8.009 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.866 -13.622 -6.299 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.683 -10.789 -10.238 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.182 -14.396 -8.528 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.588 -12.980 -10.503 1.00 0.00 H new ATOM 335 N GLY A 22 2.165 -9.626 -5.923 1.00 0.00 N ATOM 336 CA GLY A 22 0.724 -9.727 -5.784 1.00 0.00 C ATOM 337 C GLY A 22 0.159 -8.734 -4.786 1.00 0.00 C ATOM 338 O GLY A 22 -0.992 -8.852 -4.368 1.00 0.00 O ATOM 0 H GLY A 22 2.482 -9.162 -6.775 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.257 -9.564 -6.756 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.464 -10.738 -5.471 1.00 0.00 H new ATOM 342 N TYR A 23 0.968 -7.750 -4.403 1.00 0.00 N ATOM 343 CA TYR A 23 0.538 -6.734 -3.449 1.00 0.00 C ATOM 344 C TYR A 23 1.053 -5.357 -3.854 1.00 0.00 C ATOM 345 O TYR A 23 2.236 -5.189 -4.145 1.00 0.00 O ATOM 346 CB TYR A 23 1.031 -7.084 -2.043 1.00 0.00 C ATOM 347 CG TYR A 23 0.211 -8.155 -1.360 1.00 0.00 C ATOM 348 CD1 TYR A 23 0.376 -9.496 -1.685 1.00 0.00 C ATOM 349 CD2 TYR A 23 -0.728 -7.827 -0.390 1.00 0.00 C ATOM 350 CE1 TYR A 23 -0.372 -10.478 -1.065 1.00 0.00 C ATOM 351 CE2 TYR A 23 -1.479 -8.803 0.235 1.00 0.00 C ATOM 352 CZ TYR A 23 -1.298 -10.127 -0.106 1.00 0.00 C ATOM 353 OH TYR A 23 -2.044 -11.102 0.515 1.00 0.00 O ATOM 0 H TYR A 23 1.924 -7.635 -4.739 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.552 -6.709 -3.448 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.068 -7.416 -2.103 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.020 -6.183 -1.429 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.101 -9.775 -2.435 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.873 -6.791 -0.120 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -0.232 -11.516 -1.330 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -2.205 -8.531 0.987 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.649 -10.687 1.165 1.00 0.00 H new ATOM 363 N TYR A 24 0.158 -4.373 -3.869 1.00 0.00 N ATOM 364 CA TYR A 24 0.529 -3.011 -4.239 1.00 0.00 C ATOM 365 C TYR A 24 0.363 -2.061 -3.057 1.00 0.00 C ATOM 366 O TYR A 24 -0.016 -2.476 -1.963 1.00 0.00 O ATOM 367 CB TYR A 24 -0.313 -2.526 -5.423 1.00 0.00 C ATOM 368 CG TYR A 24 -1.781 -2.885 -5.325 1.00 0.00 C ATOM 369 CD1 TYR A 24 -2.531 -2.538 -4.208 1.00 0.00 C ATOM 370 CD2 TYR A 24 -2.416 -3.569 -6.354 1.00 0.00 C ATOM 371 CE1 TYR A 24 -3.872 -2.862 -4.120 1.00 0.00 C ATOM 372 CE2 TYR A 24 -3.756 -3.896 -6.273 1.00 0.00 C ATOM 373 CZ TYR A 24 -4.480 -3.541 -5.155 1.00 0.00 C ATOM 374 OH TYR A 24 -5.815 -3.864 -5.071 1.00 0.00 O ATOM 0 H TYR A 24 -0.826 -4.493 -3.630 1.00 0.00 H new ATOM 0 HA TYR A 24 1.579 -3.018 -4.533 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.219 -1.443 -5.502 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.093 -2.949 -6.342 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.059 -2.006 -3.395 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.853 -3.850 -7.232 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.441 -2.585 -3.245 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.234 -4.428 -7.082 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.923 -4.667 -4.520 1.00 0.00 H new ATOM 384 N CYS A 25 0.650 -0.784 -3.289 1.00 0.00 N ATOM 385 CA CYS A 25 0.532 0.228 -2.244 1.00 0.00 C ATOM 386 C CYS A 25 -0.492 1.290 -2.628 1.00 0.00 C ATOM 387 O CYS A 25 -0.306 2.024 -3.599 1.00 0.00 O ATOM 388 CB CYS A 25 1.891 0.883 -1.986 1.00 0.00 C ATOM 389 SG CYS A 25 1.892 2.071 -0.605 1.00 0.00 S ATOM 0 H CYS A 25 0.966 -0.425 -4.190 1.00 0.00 H new ATOM 0 HA CYS A 25 0.193 -0.264 -1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.625 0.104 -1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.214 1.395 -2.892 1.00 0.00 H new ATOM 394 N ARG A 26 -1.575 1.366 -1.861 1.00 0.00 N ATOM 395 CA ARG A 26 -2.629 2.339 -2.122 1.00 0.00 C ATOM 396 C ARG A 26 -2.566 3.489 -1.122 1.00 0.00 C ATOM 397 O ARG A 26 -1.969 3.363 -0.053 1.00 0.00 O ATOM 398 CB ARG A 26 -4.001 1.665 -2.059 1.00 0.00 C ATOM 399 CG ARG A 26 -4.254 0.695 -3.203 1.00 0.00 C ATOM 400 CD ARG A 26 -5.310 1.219 -4.165 1.00 0.00 C ATOM 401 NE ARG A 26 -4.733 1.619 -5.447 1.00 0.00 N ATOM 402 CZ ARG A 26 -4.121 2.782 -5.654 1.00 0.00 C ATOM 403 NH1 ARG A 26 -4.003 3.664 -4.669 1.00 0.00 N ATOM 404 NH2 ARG A 26 -3.625 3.066 -6.851 1.00 0.00 N ATOM 0 H ARG A 26 -1.745 0.766 -1.054 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.478 2.743 -3.123 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.091 1.130 -1.113 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.775 2.433 -2.066 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.324 0.521 -3.744 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.574 -0.266 -2.801 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.063 0.449 -4.331 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.819 2.071 -3.715 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.804 0.968 -6.229 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.383 3.452 -3.746 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.533 4.554 -4.835 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.713 2.393 -7.612 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.156 3.958 -7.010 1.00 0.00 H new ATOM 418 N ARG A 27 -3.185 4.610 -1.476 1.00 0.00 N ATOM 419 CA ARG A 27 -3.198 5.783 -0.610 1.00 0.00 C ATOM 420 C ARG A 27 -4.291 5.670 0.449 1.00 0.00 C ATOM 421 O ARG A 27 -5.064 4.712 0.458 1.00 0.00 O ATOM 422 CB ARG A 27 -3.402 7.053 -1.438 1.00 0.00 C ATOM 423 CG ARG A 27 -2.103 7.704 -1.883 1.00 0.00 C ATOM 424 CD ARG A 27 -2.334 9.117 -2.395 1.00 0.00 C ATOM 425 NE ARG A 27 -1.554 9.397 -3.599 1.00 0.00 N ATOM 426 CZ ARG A 27 -1.821 10.393 -4.441 1.00 0.00 C ATOM 427 NH1 ARG A 27 -2.845 11.205 -4.215 1.00 0.00 N ATOM 428 NH2 ARG A 27 -1.061 10.577 -5.511 1.00 0.00 N ATOM 0 H ARG A 27 -3.684 4.731 -2.357 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.234 5.838 -0.104 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.998 6.811 -2.318 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.976 7.771 -0.852 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.403 7.728 -1.048 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.643 7.102 -2.667 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.394 9.256 -2.609 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.069 9.833 -1.617 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.758 8.794 -3.806 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.433 11.068 -3.393 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.045 11.966 -4.864 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.272 9.956 -5.689 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.265 11.340 -6.156 1.00 0.00 H new ATOM 442 N ASP A 28 -4.349 6.656 1.337 1.00 0.00 N ATOM 443 CA ASP A 28 -5.346 6.671 2.400 1.00 0.00 C ATOM 444 C ASP A 28 -6.613 7.389 1.949 1.00 0.00 C ATOM 445 O ASP A 28 -7.720 6.870 2.097 1.00 0.00 O ATOM 446 CB ASP A 28 -4.779 7.351 3.649 1.00 0.00 C ATOM 447 CG ASP A 28 -3.891 6.426 4.458 1.00 0.00 C ATOM 448 OD1 ASP A 28 -3.998 5.194 4.280 1.00 0.00 O ATOM 449 OD2 ASP A 28 -3.090 6.934 5.270 1.00 0.00 O ATOM 0 H ASP A 28 -3.716 7.456 1.341 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.601 5.638 2.639 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.208 8.231 3.353 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -5.601 7.700 4.274 1.00 0.00 H new ATOM 454 N PHE A 29 -6.444 8.588 1.402 1.00 0.00 N ATOM 455 CA PHE A 29 -7.575 9.381 0.931 1.00 0.00 C ATOM 456 C PHE A 29 -7.118 10.433 -0.076 1.00 0.00 C ATOM 457 O PHE A 29 -5.939 10.781 -0.130 1.00 0.00 O ATOM 458 CB PHE A 29 -8.279 10.057 2.111 1.00 0.00 C ATOM 459 CG PHE A 29 -7.338 10.564 3.167 1.00 0.00 C ATOM 460 CD1 PHE A 29 -6.817 11.846 3.092 1.00 0.00 C ATOM 461 CD2 PHE A 29 -6.975 9.758 4.235 1.00 0.00 C ATOM 462 CE1 PHE A 29 -5.951 12.315 4.061 1.00 0.00 C ATOM 463 CE2 PHE A 29 -6.109 10.222 5.207 1.00 0.00 C ATOM 464 CZ PHE A 29 -5.597 11.502 5.120 1.00 0.00 C ATOM 0 H PHE A 29 -5.535 9.032 1.274 1.00 0.00 H new ATOM 0 HA PHE A 29 -8.277 8.710 0.436 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.875 10.890 1.738 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -8.971 9.347 2.564 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.091 12.486 2.266 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -7.373 8.757 4.308 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.551 13.316 3.991 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -5.833 9.584 6.034 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.921 11.867 5.879 1.00 0.00 H new ATOM 474 N PRO A 30 -8.051 10.958 -0.889 1.00 0.00 N ATOM 475 CA PRO A 30 -7.741 11.976 -1.895 1.00 0.00 C ATOM 476 C PRO A 30 -7.019 13.178 -1.293 1.00 0.00 C ATOM 477 O PRO A 30 -7.646 14.067 -0.718 1.00 0.00 O ATOM 478 CB PRO A 30 -9.116 12.393 -2.442 1.00 0.00 C ATOM 479 CG PRO A 30 -10.114 11.830 -1.484 1.00 0.00 C ATOM 480 CD PRO A 30 -9.478 10.607 -0.893 1.00 0.00 C ATOM 0 HA PRO A 30 -7.071 11.591 -2.663 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -9.201 13.478 -2.505 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -9.273 12.002 -3.447 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.361 12.554 -0.708 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.044 11.578 -1.993 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.848 10.403 0.112 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.675 9.718 -1.492 1.00 0.00 H new ATOM 488 N GLY A 31 -5.697 13.195 -1.431 1.00 0.00 N ATOM 489 CA GLY A 31 -4.908 14.290 -0.895 1.00 0.00 C ATOM 490 C GLY A 31 -3.971 13.844 0.210 1.00 0.00 C ATOM 491 O GLY A 31 -3.591 14.640 1.069 1.00 0.00 O ATOM 0 H GLY A 31 -5.158 12.470 -1.904 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -4.327 14.743 -1.699 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.576 15.061 -0.511 1.00 0.00 H new ATOM 495 N SER A 32 -3.597 12.569 0.190 1.00 0.00 N ATOM 496 CA SER A 32 -2.698 12.019 1.199 1.00 0.00 C ATOM 497 C SER A 32 -1.334 11.699 0.595 1.00 0.00 C ATOM 498 O SER A 32 -1.182 11.654 -0.626 1.00 0.00 O ATOM 499 CB SER A 32 -3.302 10.758 1.820 1.00 0.00 C ATOM 500 OG SER A 32 -3.036 10.696 3.210 1.00 0.00 O ATOM 0 H SER A 32 -3.902 11.897 -0.514 1.00 0.00 H new ATOM 0 HA SER A 32 -2.564 12.770 1.978 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.379 10.746 1.652 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.893 9.875 1.329 1.00 0.00 H new ATOM 0 HG SER A 32 -3.825 10.996 3.708 1.00 0.00 H new ATOM 506 N ILE A 33 -0.345 11.482 1.456 1.00 0.00 N ATOM 507 CA ILE A 33 1.004 11.170 1.004 1.00 0.00 C ATOM 508 C ILE A 33 1.401 9.746 1.391 1.00 0.00 C ATOM 509 O ILE A 33 2.173 9.095 0.687 1.00 0.00 O ATOM 510 CB ILE A 33 2.032 12.169 1.579 1.00 0.00 C ATOM 511 CG1 ILE A 33 3.450 11.800 1.136 1.00 0.00 C ATOM 512 CG2 ILE A 33 1.940 12.217 3.098 1.00 0.00 C ATOM 513 CD1 ILE A 33 4.466 12.894 1.390 1.00 0.00 C ATOM 0 H ILE A 33 -0.453 11.517 2.470 1.00 0.00 H new ATOM 0 HA ILE A 33 1.005 11.252 -0.083 1.00 0.00 H new ATOM 0 HB ILE A 33 1.800 13.160 1.190 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.762 10.896 1.660 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.440 11.564 0.072 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.672 12.926 3.485 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.939 12.532 3.392 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.143 11.227 3.506 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.448 12.564 1.052 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.177 13.792 0.844 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.505 13.114 2.457 1.00 0.00 H new ATOM 525 N PHE A 34 0.870 9.267 2.513 1.00 0.00 N ATOM 526 CA PHE A 34 1.171 7.919 2.987 1.00 0.00 C ATOM 527 C PHE A 34 -0.048 7.011 2.864 1.00 0.00 C ATOM 528 O PHE A 34 -1.186 7.480 2.846 1.00 0.00 O ATOM 529 CB PHE A 34 1.648 7.954 4.441 1.00 0.00 C ATOM 530 CG PHE A 34 3.095 8.332 4.595 1.00 0.00 C ATOM 531 CD1 PHE A 34 3.623 9.412 3.906 1.00 0.00 C ATOM 532 CD2 PHE A 34 3.928 7.603 5.429 1.00 0.00 C ATOM 533 CE1 PHE A 34 4.953 9.760 4.048 1.00 0.00 C ATOM 534 CE2 PHE A 34 5.258 7.946 5.575 1.00 0.00 C ATOM 535 CZ PHE A 34 5.772 9.025 4.884 1.00 0.00 C ATOM 0 H PHE A 34 0.230 9.791 3.110 1.00 0.00 H new ATOM 0 HA PHE A 34 1.968 7.516 2.362 1.00 0.00 H new ATOM 0 HB2 PHE A 34 1.035 8.663 4.998 1.00 0.00 H new ATOM 0 HB3 PHE A 34 1.488 6.974 4.890 1.00 0.00 H new ATOM 0 HD1 PHE A 34 2.988 9.989 3.250 1.00 0.00 H new ATOM 0 HD2 PHE A 34 3.533 6.757 5.971 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.352 10.605 3.506 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.896 7.370 6.230 1.00 0.00 H new ATOM 0 HZ PHE A 34 6.812 9.294 4.997 1.00 0.00 H new ATOM 545 N GLY A 35 0.198 5.708 2.782 1.00 0.00 N ATOM 546 CA GLY A 35 -0.886 4.751 2.663 1.00 0.00 C ATOM 547 C GLY A 35 -0.546 3.410 3.284 1.00 0.00 C ATOM 548 O GLY A 35 0.158 3.347 4.292 1.00 0.00 O ATOM 0 H GLY A 35 1.131 5.297 2.796 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.777 5.155 3.143 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.128 4.609 1.610 1.00 0.00 H new ATOM 552 N THR A 36 -1.045 2.336 2.681 1.00 0.00 N ATOM 553 CA THR A 36 -0.789 0.990 3.182 1.00 0.00 C ATOM 554 C THR A 36 -0.790 -0.024 2.042 1.00 0.00 C ATOM 555 O THR A 36 -1.339 0.234 0.971 1.00 0.00 O ATOM 556 CB THR A 36 -1.837 0.603 4.226 1.00 0.00 C ATOM 557 OG1 THR A 36 -2.233 1.735 4.981 1.00 0.00 O ATOM 558 CG2 THR A 36 -1.352 -0.451 5.199 1.00 0.00 C ATOM 0 H THR A 36 -1.629 2.371 1.845 1.00 0.00 H new ATOM 0 HA THR A 36 0.196 0.984 3.648 1.00 0.00 H new ATOM 0 HB THR A 36 -2.673 0.193 3.659 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.905 1.468 5.643 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.144 -0.680 5.912 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.084 -1.355 4.652 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.478 -0.078 5.734 1.00 0.00 H new ATOM 566 N CYS A 37 -0.173 -1.176 2.281 1.00 0.00 N ATOM 567 CA CYS A 37 -0.104 -2.229 1.274 1.00 0.00 C ATOM 568 C CYS A 37 -1.357 -3.099 1.307 1.00 0.00 C ATOM 569 O CYS A 37 -1.807 -3.516 2.375 1.00 0.00 O ATOM 570 CB CYS A 37 1.137 -3.095 1.496 1.00 0.00 C ATOM 571 SG CYS A 37 1.652 -4.048 0.030 1.00 0.00 S ATOM 0 H CYS A 37 0.286 -1.404 3.163 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.039 -1.755 0.294 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.962 -2.455 1.808 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.942 -3.787 2.316 1.00 0.00 H new ATOM 576 N SER A 38 -1.917 -3.368 0.131 1.00 0.00 N ATOM 577 CA SER A 38 -3.118 -4.189 0.026 1.00 0.00 C ATOM 578 C SER A 38 -2.938 -5.290 -1.013 1.00 0.00 C ATOM 579 O SER A 38 -2.102 -5.181 -1.910 1.00 0.00 O ATOM 580 CB SER A 38 -4.323 -3.319 -0.338 1.00 0.00 C ATOM 581 OG SER A 38 -4.694 -2.482 0.743 1.00 0.00 O ATOM 0 H SER A 38 -1.558 -3.029 -0.762 1.00 0.00 H new ATOM 0 HA SER A 38 -3.294 -4.657 0.995 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.085 -2.709 -1.209 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.164 -3.955 -0.615 1.00 0.00 H new ATOM 0 HG SER A 38 -5.465 -1.935 0.484 1.00 0.00 H new ATOM 587 N ARG A 39 -3.729 -6.351 -0.886 1.00 0.00 N ATOM 588 CA ARG A 39 -3.659 -7.474 -1.814 1.00 0.00 C ATOM 589 C ARG A 39 -4.246 -7.099 -3.170 1.00 0.00 C ATOM 590 O ARG A 39 -5.235 -6.371 -3.251 1.00 0.00 O ATOM 591 CB ARG A 39 -4.400 -8.684 -1.241 1.00 0.00 C ATOM 592 CG ARG A 39 -5.860 -8.407 -0.918 1.00 0.00 C ATOM 593 CD ARG A 39 -6.277 -9.064 0.388 1.00 0.00 C ATOM 594 NE ARG A 39 -6.694 -10.451 0.195 1.00 0.00 N ATOM 595 CZ ARG A 39 -7.383 -11.149 1.093 1.00 0.00 C ATOM 596 NH1 ARG A 39 -7.736 -10.595 2.247 1.00 0.00 N ATOM 597 NH2 ARG A 39 -7.723 -12.406 0.838 1.00 0.00 N ATOM 0 H ARG A 39 -4.426 -6.456 -0.149 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.609 -7.732 -1.953 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.344 -9.505 -1.955 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.892 -9.015 -0.335 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -6.021 -7.331 -0.853 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -6.489 -8.775 -1.729 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -5.446 -9.030 1.092 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -7.095 -8.498 0.833 1.00 0.00 H new ATOM 0 HE ARG A 39 -6.442 -10.911 -0.680 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.479 -9.629 2.449 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.264 -11.136 2.932 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -7.456 -12.837 -0.047 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -8.251 -12.941 1.527 1.00 0.00 H new ATOM 611 N ARG A 40 -3.628 -7.602 -4.234 1.00 0.00 N ATOM 612 CA ARG A 40 -4.089 -7.321 -5.589 1.00 0.00 C ATOM 613 C ARG A 40 -5.456 -7.948 -5.840 1.00 0.00 C ATOM 614 O ARG A 40 -5.926 -8.771 -5.055 1.00 0.00 O ATOM 615 CB ARG A 40 -3.079 -7.842 -6.612 1.00 0.00 C ATOM 616 CG ARG A 40 -1.889 -6.919 -6.819 1.00 0.00 C ATOM 617 CD ARG A 40 -0.931 -7.469 -7.863 1.00 0.00 C ATOM 618 NE ARG A 40 -1.114 -6.831 -9.165 1.00 0.00 N ATOM 619 CZ ARG A 40 -0.670 -7.343 -10.310 1.00 0.00 C ATOM 620 NH1 ARG A 40 -0.018 -8.499 -10.321 1.00 0.00 N ATOM 621 NH2 ARG A 40 -0.879 -6.698 -11.450 1.00 0.00 N ATOM 0 H ARG A 40 -2.807 -8.206 -4.184 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.181 -6.240 -5.698 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.718 -8.819 -6.289 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.584 -7.989 -7.567 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.240 -5.935 -7.129 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.362 -6.786 -5.874 1.00 0.00 H new ATOM 0 HD2 ARG A 40 0.095 -7.320 -7.527 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.081 -8.544 -7.962 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.611 -5.941 -9.198 1.00 0.00 H new ATOM 0 HH11 ARG A 40 0.145 -9.001 -9.448 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.320 -8.886 -11.202 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -1.380 -5.810 -11.449 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.539 -7.090 -12.328 1.00 0.00 H new