USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 242 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 Set 1.1: A 7 THR OG1 : rot -35:sc= 0.526! USER MOD Set 1.2: A 27 TYR OH : rot -148:sc= 1.06 USER MOD Single : A 1 ALA N :NH3+ -116:sc= 0.127 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -78:sc= -3.04! USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -57:sc= -0.801! USER MOD Single : A 17 SER OG : rot -22:sc= -8.7! USER MOD Single : A 23 SER OG : rot 47:sc= -0.772! USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.257 -13.404 5.574 1.00 0.00 N ATOM 2 CA ALA A 1 -1.615 -12.407 4.672 1.00 0.00 C ATOM 3 C ALA A 1 -1.325 -11.129 5.454 1.00 0.00 C ATOM 4 O ALA A 1 -1.770 -10.973 6.591 1.00 0.00 O ATOM 5 CB ALA A 1 -2.553 -12.102 3.503 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.634 -14.230 5.677 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.420 -12.974 6.507 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.166 -13.705 5.168 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.679 -12.810 4.285 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.085 -11.373 2.842 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.753 -13.019 2.948 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.490 -11.697 3.885 1.00 0.00 H new ATOM 13 N THR A 2 -0.579 -10.218 4.837 1.00 0.00 N ATOM 14 CA THR A 2 -0.242 -8.959 5.485 1.00 0.00 C ATOM 15 C THR A 2 -0.726 -7.781 4.651 1.00 0.00 C ATOM 16 O THR A 2 -0.176 -7.496 3.591 1.00 0.00 O ATOM 17 CB THR A 2 1.277 -8.862 5.671 1.00 0.00 C ATOM 18 OG1 THR A 2 1.710 -9.876 6.567 1.00 0.00 O ATOM 19 CG2 THR A 2 1.638 -7.488 6.238 1.00 0.00 C ATOM 0 H THR A 2 -0.200 -10.328 3.897 1.00 0.00 H new ATOM 0 HA THR A 2 -0.734 -8.928 6.457 1.00 0.00 H new ATOM 0 HB THR A 2 1.769 -8.995 4.708 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.681 -9.816 6.685 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.718 -7.421 6.370 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.308 -6.711 5.548 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.146 -7.351 7.201 1.00 0.00 H new ATOM 27 N CYS A 3 -1.753 -7.101 5.146 1.00 0.00 N ATOM 28 CA CYS A 3 -2.306 -5.950 4.444 1.00 0.00 C ATOM 29 C CYS A 3 -1.561 -4.677 4.832 1.00 0.00 C ATOM 30 O CYS A 3 -1.282 -4.443 6.009 1.00 0.00 O ATOM 31 CB CYS A 3 -3.789 -5.793 4.786 1.00 0.00 C ATOM 32 SG CYS A 3 -4.696 -7.247 4.222 1.00 0.00 S ATOM 0 H CYS A 3 -2.218 -7.325 6.026 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.193 -6.115 3.372 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.914 -5.669 5.862 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.189 -4.896 4.313 1.00 0.00 H new ATOM 37 N TYR A 4 -1.245 -3.854 3.837 1.00 0.00 N ATOM 38 CA TYR A 4 -0.540 -2.601 4.090 1.00 0.00 C ATOM 39 C TYR A 4 -0.691 -1.658 2.901 1.00 0.00 C ATOM 40 O TYR A 4 -0.880 -2.096 1.765 1.00 0.00 O ATOM 41 CB TYR A 4 0.941 -2.875 4.346 1.00 0.00 C ATOM 42 CG TYR A 4 1.559 -3.488 3.114 1.00 0.00 C ATOM 43 CD1 TYR A 4 2.042 -2.665 2.089 1.00 0.00 C ATOM 44 CD2 TYR A 4 1.650 -4.881 2.994 1.00 0.00 C ATOM 45 CE1 TYR A 4 2.617 -3.233 0.947 1.00 0.00 C ATOM 46 CE2 TYR A 4 2.225 -5.448 1.851 1.00 0.00 C ATOM 47 CZ TYR A 4 2.708 -4.623 0.827 1.00 0.00 C ATOM 48 OH TYR A 4 3.277 -5.183 -0.299 1.00 0.00 O ATOM 0 H TYR A 4 -1.463 -4.029 2.856 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.975 -2.130 4.972 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.455 -1.948 4.601 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.056 -3.547 5.196 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.971 -1.591 2.180 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.277 -5.517 3.783 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.991 -2.597 0.158 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.296 -6.522 1.758 1.00 0.00 H new ATOM 0 HH TYR A 4 2.634 -5.157 -1.038 1.00 0.00 H new ATOM 58 N CYS A 5 -0.601 -0.358 3.167 1.00 0.00 N ATOM 59 CA CYS A 5 -0.730 0.637 2.111 1.00 0.00 C ATOM 60 C CYS A 5 0.636 0.956 1.506 1.00 0.00 C ATOM 61 O CYS A 5 1.653 0.940 2.200 1.00 0.00 O ATOM 62 CB CYS A 5 -1.343 1.917 2.678 1.00 0.00 C ATOM 63 SG CYS A 5 -2.676 1.509 3.832 1.00 0.00 S ATOM 0 H CYS A 5 -0.440 0.027 4.098 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.377 0.233 1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.577 2.502 3.187 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.729 2.535 1.867 1.00 0.00 H new ATOM 68 N ARG A 6 0.650 1.247 0.210 1.00 0.00 N ATOM 69 CA ARG A 6 1.894 1.569 -0.476 1.00 0.00 C ATOM 70 C ARG A 6 1.673 2.687 -1.492 1.00 0.00 C ATOM 71 O ARG A 6 0.556 2.892 -1.970 1.00 0.00 O ATOM 72 CB ARG A 6 2.435 0.329 -1.193 1.00 0.00 C ATOM 73 CG ARG A 6 1.454 -0.108 -2.281 1.00 0.00 C ATOM 74 CD ARG A 6 2.207 -0.872 -3.367 1.00 0.00 C ATOM 75 NE ARG A 6 3.212 -1.744 -2.771 1.00 0.00 N ATOM 76 CZ ARG A 6 4.373 -1.971 -3.375 1.00 0.00 C ATOM 77 NH1 ARG A 6 4.631 -1.410 -4.525 1.00 0.00 N ATOM 78 NH2 ARG A 6 5.255 -2.757 -2.820 1.00 0.00 N ATOM 0 H ARG A 6 -0.180 1.266 -0.382 1.00 0.00 H new ATOM 0 HA ARG A 6 2.618 1.904 0.267 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.408 0.548 -1.634 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.584 -0.480 -0.478 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.675 -0.738 -1.852 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.959 0.763 -2.711 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.507 -1.464 -3.957 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.685 -0.170 -4.050 1.00 0.00 H new ATOM 0 HE ARG A 6 3.020 -2.188 -1.873 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.941 -0.797 -4.960 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.523 -1.584 -4.989 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.053 -3.197 -1.922 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.146 -2.931 -3.284 1.00 0.00 H new ATOM 92 N THR A 7 2.744 3.399 -1.826 1.00 0.00 N ATOM 93 CA THR A 7 2.654 4.487 -2.792 1.00 0.00 C ATOM 94 C THR A 7 2.735 3.944 -4.218 1.00 0.00 C ATOM 95 O THR A 7 3.628 4.309 -4.984 1.00 0.00 O ATOM 96 CB THR A 7 3.787 5.487 -2.561 1.00 0.00 C ATOM 97 OG1 THR A 7 3.807 5.867 -1.192 1.00 0.00 O ATOM 98 CG2 THR A 7 3.565 6.726 -3.433 1.00 0.00 C ATOM 0 H THR A 7 3.678 3.244 -1.445 1.00 0.00 H new ATOM 0 HA THR A 7 1.695 4.988 -2.658 1.00 0.00 H new ATOM 0 HB THR A 7 4.739 5.026 -2.826 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.890 5.894 -0.847 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.374 7.438 -3.267 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.549 6.434 -4.483 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.614 7.190 -3.171 1.00 0.00 H new ATOM 106 N GLY A 8 1.796 3.072 -4.569 1.00 0.00 N ATOM 107 CA GLY A 8 1.770 2.489 -5.906 1.00 0.00 C ATOM 108 C GLY A 8 1.196 1.077 -5.874 1.00 0.00 C ATOM 109 O GLY A 8 0.579 0.669 -4.892 1.00 0.00 O ATOM 0 H GLY A 8 1.048 2.755 -3.952 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.171 3.114 -6.568 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.779 2.466 -6.317 1.00 0.00 H new ATOM 113 N ARG A 9 1.409 0.334 -6.956 1.00 0.00 N ATOM 114 CA ARG A 9 0.915 -1.035 -7.043 1.00 0.00 C ATOM 115 C ARG A 9 1.820 -1.985 -6.271 1.00 0.00 C ATOM 116 O ARG A 9 2.984 -1.683 -6.023 1.00 0.00 O ATOM 117 CB ARG A 9 0.837 -1.478 -8.503 1.00 0.00 C ATOM 118 CG ARG A 9 -0.559 -1.179 -9.056 1.00 0.00 C ATOM 119 CD ARG A 9 -0.793 -2.006 -10.317 1.00 0.00 C ATOM 120 NE ARG A 9 0.064 -1.540 -11.400 1.00 0.00 N ATOM 121 CZ ARG A 9 0.046 -2.125 -12.592 1.00 0.00 C ATOM 122 NH1 ARG A 9 -0.749 -3.138 -12.812 1.00 0.00 N ATOM 123 NH2 ARG A 9 0.821 -1.687 -13.547 1.00 0.00 N ATOM 0 H ARG A 9 1.917 0.655 -7.780 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.082 -1.063 -6.604 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.592 -0.958 -9.092 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.050 -2.544 -8.582 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.316 -1.414 -8.308 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.653 -0.117 -9.282 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.591 -3.057 -10.112 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.839 -1.935 -10.617 1.00 0.00 H new ATOM 0 HE ARG A 9 0.689 -0.750 -11.239 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.357 -3.480 -12.068 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.762 -3.587 -13.728 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.441 -0.895 -13.378 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.807 -2.137 -14.462 1.00 0.00 H new ATOM 137 N CYS A 10 1.275 -3.135 -5.888 1.00 0.00 N ATOM 138 CA CYS A 10 2.044 -4.124 -5.136 1.00 0.00 C ATOM 139 C CYS A 10 2.443 -5.286 -6.038 1.00 0.00 C ATOM 140 O CYS A 10 2.349 -5.195 -7.262 1.00 0.00 O ATOM 141 CB CYS A 10 1.217 -4.649 -3.962 1.00 0.00 C ATOM 142 SG CYS A 10 1.431 -3.554 -2.533 1.00 0.00 S ATOM 0 H CYS A 10 0.311 -3.405 -6.083 1.00 0.00 H new ATOM 0 HA CYS A 10 2.946 -3.644 -4.757 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.164 -4.701 -4.239 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.530 -5.662 -3.707 1.00 0.00 H new ATOM 147 N ALA A 11 2.893 -6.376 -5.427 1.00 0.00 N ATOM 148 CA ALA A 11 3.306 -7.551 -6.187 1.00 0.00 C ATOM 149 C ALA A 11 2.098 -8.406 -6.551 1.00 0.00 C ATOM 150 O ALA A 11 1.028 -8.269 -5.961 1.00 0.00 O ATOM 151 CB ALA A 11 4.295 -8.382 -5.363 1.00 0.00 C ATOM 0 H ALA A 11 2.981 -6.471 -4.415 1.00 0.00 H new ATOM 0 HA ALA A 11 3.788 -7.217 -7.106 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.600 -9.258 -5.936 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.172 -7.778 -5.130 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.818 -8.702 -4.437 1.00 0.00 H new ATOM 157 N THR A 12 2.280 -9.293 -7.523 1.00 0.00 N ATOM 158 CA THR A 12 1.201 -10.170 -7.957 1.00 0.00 C ATOM 159 C THR A 12 0.730 -11.048 -6.802 1.00 0.00 C ATOM 160 O THR A 12 -0.468 -11.238 -6.602 1.00 0.00 O ATOM 161 CB THR A 12 1.676 -11.053 -9.114 1.00 0.00 C ATOM 162 OG1 THR A 12 2.058 -10.233 -10.208 1.00 0.00 O ATOM 163 CG2 THR A 12 0.541 -11.984 -9.545 1.00 0.00 C ATOM 0 H THR A 12 3.160 -9.423 -8.022 1.00 0.00 H new ATOM 0 HA THR A 12 0.368 -9.552 -8.293 1.00 0.00 H new ATOM 0 HB THR A 12 2.530 -11.648 -8.791 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.364 -10.797 -10.949 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.879 -12.613 -10.369 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.248 -12.613 -8.705 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.314 -11.390 -9.869 1.00 0.00 H new ATOM 171 N ARG A 13 1.682 -11.582 -6.047 1.00 0.00 N ATOM 172 CA ARG A 13 1.355 -12.443 -4.916 1.00 0.00 C ATOM 173 C ARG A 13 0.459 -11.703 -3.928 1.00 0.00 C ATOM 174 O ARG A 13 -0.361 -12.314 -3.241 1.00 0.00 O ATOM 175 CB ARG A 13 2.639 -12.883 -4.209 1.00 0.00 C ATOM 176 CG ARG A 13 3.548 -13.615 -5.202 1.00 0.00 C ATOM 177 CD ARG A 13 2.970 -14.997 -5.506 1.00 0.00 C ATOM 178 NE ARG A 13 3.921 -15.780 -6.284 1.00 0.00 N ATOM 179 CZ ARG A 13 3.511 -16.612 -7.235 1.00 0.00 C ATOM 180 NH1 ARG A 13 2.236 -16.738 -7.489 1.00 0.00 N ATOM 181 NH2 ARG A 13 4.383 -17.306 -7.917 1.00 0.00 N ATOM 0 H ARG A 13 2.681 -11.436 -6.195 1.00 0.00 H new ATOM 0 HA ARG A 13 0.825 -13.320 -5.288 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.156 -12.015 -3.799 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.399 -13.537 -3.371 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.638 -13.037 -6.122 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.551 -13.713 -4.788 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.737 -15.514 -4.575 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.035 -14.895 -6.057 1.00 0.00 H new ATOM 0 HE ARG A 13 4.919 -15.688 -6.095 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.554 -16.197 -6.957 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.922 -17.377 -8.219 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.379 -17.209 -7.719 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.068 -17.945 -8.647 1.00 0.00 H new ATOM 195 N GLU A 14 0.627 -10.387 -3.855 1.00 0.00 N ATOM 196 CA GLU A 14 -0.171 -9.574 -2.944 1.00 0.00 C ATOM 197 C GLU A 14 -1.613 -9.476 -3.431 1.00 0.00 C ATOM 198 O GLU A 14 -1.910 -9.792 -4.582 1.00 0.00 O ATOM 199 CB GLU A 14 0.430 -8.173 -2.830 1.00 0.00 C ATOM 200 CG GLU A 14 1.941 -8.246 -3.041 1.00 0.00 C ATOM 201 CD GLU A 14 2.643 -7.225 -2.153 1.00 0.00 C ATOM 202 OE1 GLU A 14 1.951 -6.433 -1.537 1.00 0.00 O ATOM 203 OE2 GLU A 14 3.862 -7.249 -2.108 1.00 0.00 O ATOM 0 H GLU A 14 1.303 -9.864 -4.411 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.165 -10.051 -1.964 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.019 -7.512 -3.571 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.209 -7.750 -1.850 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.300 -9.249 -2.810 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.180 -8.055 -4.087 1.00 0.00 H new ATOM 210 N SER A 15 -2.505 -9.041 -2.546 1.00 0.00 N ATOM 211 CA SER A 15 -3.915 -8.909 -2.897 1.00 0.00 C ATOM 212 C SER A 15 -4.445 -7.544 -2.493 1.00 0.00 C ATOM 213 O SER A 15 -4.226 -7.097 -1.373 1.00 0.00 O ATOM 214 CB SER A 15 -4.724 -9.994 -2.198 1.00 0.00 C ATOM 215 OG SER A 15 -4.268 -10.147 -0.864 1.00 0.00 O ATOM 0 H SER A 15 -2.279 -8.776 -1.587 1.00 0.00 H new ATOM 0 HA SER A 15 -4.012 -9.016 -3.977 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.782 -9.732 -2.203 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.627 -10.937 -2.736 1.00 0.00 H new ATOM 0 HG SER A 15 -3.311 -10.359 -0.868 1.00 0.00 H new ATOM 221 N LEU A 16 -5.157 -6.901 -3.408 1.00 0.00 N ATOM 222 CA LEU A 16 -5.724 -5.581 -3.135 1.00 0.00 C ATOM 223 C LEU A 16 -6.992 -5.701 -2.300 1.00 0.00 C ATOM 224 O LEU A 16 -7.920 -6.422 -2.667 1.00 0.00 O ATOM 225 CB LEU A 16 -6.036 -4.861 -4.451 1.00 0.00 C ATOM 226 CG LEU A 16 -5.206 -3.579 -4.547 1.00 0.00 C ATOM 227 CD1 LEU A 16 -5.673 -2.590 -3.477 1.00 0.00 C ATOM 228 CD2 LEU A 16 -3.728 -3.910 -4.324 1.00 0.00 C ATOM 0 H LEU A 16 -5.357 -7.265 -4.340 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.991 -5.003 -2.573 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.814 -5.514 -5.295 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.098 -4.623 -4.503 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.334 -3.136 -5.534 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.083 -1.676 -3.544 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.726 -2.354 -3.634 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.544 -3.034 -2.490 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.136 -2.997 -4.392 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.599 -4.353 -3.336 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.395 -4.616 -5.084 1.00 0.00 H new ATOM 240 N SER A 17 -7.026 -4.991 -1.176 1.00 0.00 N ATOM 241 CA SER A 17 -8.186 -5.029 -0.297 1.00 0.00 C ATOM 242 C SER A 17 -8.985 -3.735 -0.403 1.00 0.00 C ATOM 243 O SER A 17 -10.178 -3.703 -0.097 1.00 0.00 O ATOM 244 CB SER A 17 -7.735 -5.239 1.148 1.00 0.00 C ATOM 245 OG SER A 17 -7.165 -4.037 1.641 1.00 0.00 O ATOM 0 H SER A 17 -6.269 -4.387 -0.856 1.00 0.00 H new ATOM 0 HA SER A 17 -8.824 -5.858 -0.603 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.583 -5.533 1.767 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.007 -6.048 1.200 1.00 0.00 H new ATOM 0 HG SER A 17 -6.868 -3.483 0.889 1.00 0.00 H new ATOM 251 N GLY A 18 -8.320 -2.669 -0.833 1.00 0.00 N ATOM 252 CA GLY A 18 -8.979 -1.375 -0.972 1.00 0.00 C ATOM 253 C GLY A 18 -7.960 -0.272 -1.242 1.00 0.00 C ATOM 254 O GLY A 18 -6.759 -0.529 -1.326 1.00 0.00 O ATOM 0 H GLY A 18 -7.333 -2.674 -1.090 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.701 -1.416 -1.787 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.536 -1.147 -0.063 1.00 0.00 H new ATOM 258 N VAL A 19 -8.448 0.954 -1.386 1.00 0.00 N ATOM 259 CA VAL A 19 -7.569 2.088 -1.653 1.00 0.00 C ATOM 260 C VAL A 19 -7.235 2.817 -0.354 1.00 0.00 C ATOM 261 O VAL A 19 -8.118 3.358 0.312 1.00 0.00 O ATOM 262 CB VAL A 19 -8.252 3.058 -2.624 1.00 0.00 C ATOM 263 CG1 VAL A 19 -9.767 3.016 -2.412 1.00 0.00 C ATOM 264 CG2 VAL A 19 -7.745 4.479 -2.366 1.00 0.00 C ATOM 0 H VAL A 19 -9.439 1.188 -1.323 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.646 1.717 -2.099 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.020 2.766 -3.648 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -10.250 3.706 -3.103 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -10.132 2.005 -2.594 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.999 3.307 -1.387 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -8.230 5.169 -3.056 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -7.977 4.768 -1.341 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.666 4.513 -2.517 1.00 0.00 H new ATOM 274 N CYS A 20 -5.954 2.831 -0.007 1.00 0.00 N ATOM 275 CA CYS A 20 -5.508 3.499 1.210 1.00 0.00 C ATOM 276 C CYS A 20 -5.427 5.007 0.995 1.00 0.00 C ATOM 277 O CYS A 20 -5.679 5.500 -0.104 1.00 0.00 O ATOM 278 CB CYS A 20 -4.137 2.964 1.622 1.00 0.00 C ATOM 279 SG CYS A 20 -4.336 1.508 2.679 1.00 0.00 S ATOM 0 H CYS A 20 -5.209 2.390 -0.547 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.230 3.297 2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.557 2.705 0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.580 3.736 2.153 1.00 0.00 H new ATOM 284 N GLU A 21 -5.077 5.733 2.052 1.00 0.00 N ATOM 285 CA GLU A 21 -4.967 7.186 1.964 1.00 0.00 C ATOM 286 C GLU A 21 -3.890 7.693 2.919 1.00 0.00 C ATOM 287 O GLU A 21 -4.038 7.609 4.138 1.00 0.00 O ATOM 288 CB GLU A 21 -6.308 7.831 2.316 1.00 0.00 C ATOM 289 CG GLU A 21 -7.342 7.464 1.251 1.00 0.00 C ATOM 290 CD GLU A 21 -8.697 8.059 1.615 1.00 0.00 C ATOM 291 OE1 GLU A 21 -8.780 8.705 2.647 1.00 0.00 O ATOM 292 OE2 GLU A 21 -9.632 7.859 0.857 1.00 0.00 O ATOM 0 H GLU A 21 -4.866 5.344 2.971 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.692 7.455 0.944 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.642 7.490 3.296 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.199 8.914 2.375 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.022 7.836 0.278 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.422 6.380 1.168 1.00 0.00 H new ATOM 299 N ILE A 22 -2.801 8.210 2.353 1.00 0.00 N ATOM 300 CA ILE A 22 -1.697 8.713 3.166 1.00 0.00 C ATOM 301 C ILE A 22 -1.318 10.127 2.742 1.00 0.00 C ATOM 302 O ILE A 22 -1.181 10.415 1.555 1.00 0.00 O ATOM 303 CB ILE A 22 -0.486 7.791 3.018 1.00 0.00 C ATOM 304 CG1 ILE A 22 -0.953 6.334 2.981 1.00 0.00 C ATOM 305 CG2 ILE A 22 0.455 7.991 4.210 1.00 0.00 C ATOM 306 CD1 ILE A 22 -1.435 5.914 4.368 1.00 0.00 C ATOM 0 H ILE A 22 -2.660 8.291 1.346 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.015 8.735 4.208 1.00 0.00 H new ATOM 0 HB ILE A 22 0.039 8.029 2.093 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.758 6.218 2.255 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.137 5.688 2.658 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.319 7.334 4.106 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.789 9.028 4.240 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.072 7.753 5.134 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.767 4.876 4.339 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.618 6.014 5.083 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.264 6.552 4.674 1.00 0.00 H new ATOM 318 N SER A 23 -1.153 11.009 3.721 1.00 0.00 N ATOM 319 CA SER A 23 -0.788 12.393 3.437 1.00 0.00 C ATOM 320 C SER A 23 -1.782 13.017 2.462 1.00 0.00 C ATOM 321 O SER A 23 -1.427 13.900 1.681 1.00 0.00 O ATOM 322 CB SER A 23 0.619 12.450 2.838 1.00 0.00 C ATOM 323 OG SER A 23 0.794 11.359 1.944 1.00 0.00 O ATOM 0 H SER A 23 -1.265 10.793 4.712 1.00 0.00 H new ATOM 0 HA SER A 23 -0.808 12.954 4.371 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.765 13.393 2.312 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.366 12.409 3.631 1.00 0.00 H new ATOM 0 HG SER A 23 0.016 11.293 1.352 1.00 0.00 H new ATOM 329 N GLY A 24 -3.023 12.548 2.511 1.00 0.00 N ATOM 330 CA GLY A 24 -4.061 13.065 1.625 1.00 0.00 C ATOM 331 C GLY A 24 -3.995 12.389 0.259 1.00 0.00 C ATOM 332 O GLY A 24 -4.946 12.446 -0.519 1.00 0.00 O ATOM 0 H GLY A 24 -3.335 11.816 3.149 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.042 12.899 2.071 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.942 14.142 1.509 1.00 0.00 H new ATOM 336 N ARG A 25 -2.864 11.749 -0.025 1.00 0.00 N ATOM 337 CA ARG A 25 -2.681 11.068 -1.301 1.00 0.00 C ATOM 338 C ARG A 25 -3.306 9.679 -1.259 1.00 0.00 C ATOM 339 O ARG A 25 -3.452 9.085 -0.190 1.00 0.00 O ATOM 340 CB ARG A 25 -1.193 10.955 -1.626 1.00 0.00 C ATOM 341 CG ARG A 25 -1.018 10.353 -3.023 1.00 0.00 C ATOM 342 CD ARG A 25 0.472 10.200 -3.329 1.00 0.00 C ATOM 343 NE ARG A 25 0.666 9.894 -4.742 1.00 0.00 N ATOM 344 CZ ARG A 25 0.303 8.723 -5.252 1.00 0.00 C ATOM 345 NH1 ARG A 25 -0.238 7.819 -4.485 1.00 0.00 N ATOM 346 NH2 ARG A 25 0.488 8.478 -6.521 1.00 0.00 N ATOM 0 H ARG A 25 -2.066 11.688 0.607 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.175 11.652 -2.078 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.725 11.938 -1.581 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.695 10.330 -0.885 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.513 9.383 -3.077 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.489 10.994 -3.768 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.000 11.118 -3.072 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.897 9.406 -2.715 1.00 0.00 H new ATOM 0 HE ARG A 25 1.089 10.594 -5.351 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.382 8.011 -3.494 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.517 6.919 -4.876 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.911 9.186 -7.121 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.209 7.578 -6.913 1.00 0.00 H new ATOM 360 N LEU A 26 -3.681 9.168 -2.426 1.00 0.00 N ATOM 361 CA LEU A 26 -4.298 7.851 -2.504 1.00 0.00 C ATOM 362 C LEU A 26 -3.240 6.752 -2.466 1.00 0.00 C ATOM 363 O LEU A 26 -2.259 6.795 -3.204 1.00 0.00 O ATOM 364 CB LEU A 26 -5.106 7.733 -3.802 1.00 0.00 C ATOM 365 CG LEU A 26 -6.461 8.422 -3.627 1.00 0.00 C ATOM 366 CD1 LEU A 26 -7.331 7.604 -2.671 1.00 0.00 C ATOM 367 CD2 LEU A 26 -6.248 9.823 -3.051 1.00 0.00 C ATOM 0 H LEU A 26 -3.570 9.641 -3.323 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.958 7.731 -1.645 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.558 8.190 -4.626 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.251 6.683 -4.058 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.958 8.497 -4.594 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.296 8.095 -2.547 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.482 6.605 -3.081 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.835 7.528 -1.703 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.212 10.315 -2.926 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.751 9.747 -2.084 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.629 10.406 -3.732 1.00 0.00 H new ATOM 379 N TYR A 27 -3.458 5.763 -1.607 1.00 0.00 N ATOM 380 CA TYR A 27 -2.532 4.645 -1.482 1.00 0.00 C ATOM 381 C TYR A 27 -3.236 3.327 -1.793 1.00 0.00 C ATOM 382 O TYR A 27 -4.453 3.216 -1.655 1.00 0.00 O ATOM 383 CB TYR A 27 -1.943 4.599 -0.082 1.00 0.00 C ATOM 384 CG TYR A 27 -0.680 5.423 -0.031 1.00 0.00 C ATOM 385 CD1 TYR A 27 -0.730 6.796 -0.280 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.543 4.806 0.262 1.00 0.00 C ATOM 387 CE1 TYR A 27 0.447 7.555 -0.236 1.00 0.00 C ATOM 388 CE2 TYR A 27 1.718 5.566 0.304 1.00 0.00 C ATOM 389 CZ TYR A 27 1.668 6.942 0.057 1.00 0.00 C ATOM 390 OH TYR A 27 2.824 7.694 0.101 1.00 0.00 O ATOM 0 H TYR A 27 -4.267 5.713 -0.988 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.725 4.789 -2.201 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.666 4.980 0.639 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.727 3.568 0.198 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.673 7.272 -0.506 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.579 3.744 0.455 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.410 8.617 -0.429 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.662 5.091 0.527 1.00 0.00 H new ATOM 0 HH TYR A 27 3.582 7.146 -0.191 1.00 0.00 H new ATOM 400 N ARG A 28 -2.465 2.330 -2.212 1.00 0.00 N ATOM 401 CA ARG A 28 -3.030 1.024 -2.533 1.00 0.00 C ATOM 402 C ARG A 28 -2.808 0.050 -1.382 1.00 0.00 C ATOM 403 O ARG A 28 -1.714 -0.022 -0.820 1.00 0.00 O ATOM 404 CB ARG A 28 -2.378 0.471 -3.805 1.00 0.00 C ATOM 405 CG ARG A 28 -2.906 1.233 -5.021 1.00 0.00 C ATOM 406 CD ARG A 28 -2.101 2.517 -5.211 1.00 0.00 C ATOM 407 NE ARG A 28 -2.624 3.277 -6.341 1.00 0.00 N ATOM 408 CZ ARG A 28 -2.087 4.442 -6.693 1.00 0.00 C ATOM 409 NH1 ARG A 28 -1.077 4.924 -6.021 1.00 0.00 N ATOM 410 NH2 ARG A 28 -2.572 5.103 -7.708 1.00 0.00 N ATOM 0 H ARG A 28 -1.455 2.399 -2.337 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.101 1.141 -2.695 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.294 0.569 -3.743 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.596 -0.592 -3.906 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.832 0.611 -5.913 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.961 1.470 -4.884 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.147 3.121 -4.305 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.052 2.275 -5.380 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.415 2.909 -6.870 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.700 4.407 -5.226 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.665 5.817 -6.290 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.363 4.726 -8.231 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.161 5.996 -7.978 1.00 0.00 H new ATOM 424 N LEU A 29 -3.853 -0.694 -1.033 1.00 0.00 N ATOM 425 CA LEU A 29 -3.760 -1.656 0.057 1.00 0.00 C ATOM 426 C LEU A 29 -3.661 -3.077 -0.482 1.00 0.00 C ATOM 427 O LEU A 29 -4.653 -3.645 -0.929 1.00 0.00 O ATOM 428 CB LEU A 29 -4.992 -1.537 0.962 1.00 0.00 C ATOM 429 CG LEU A 29 -4.917 -2.592 2.068 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.588 -2.456 2.814 1.00 0.00 C ATOM 431 CD2 LEU A 29 -6.071 -2.373 3.052 1.00 0.00 C ATOM 0 H LEU A 29 -4.766 -0.650 -1.485 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.860 -1.437 0.631 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.040 -0.540 1.399 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.901 -1.673 0.376 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.989 -3.587 1.628 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.534 -3.207 3.602 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.763 -2.602 2.117 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.519 -1.462 3.255 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.022 -3.122 3.842 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.992 -1.378 3.490 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.021 -2.463 2.525 1.00 0.00 H new ATOM 443 N CYS A 30 -2.460 -3.646 -0.417 1.00 0.00 N ATOM 444 CA CYS A 30 -2.245 -5.005 -0.893 1.00 0.00 C ATOM 445 C CYS A 30 -1.968 -5.942 0.281 1.00 0.00 C ATOM 446 O CYS A 30 -1.371 -5.533 1.281 1.00 0.00 O ATOM 447 CB CYS A 30 -1.077 -5.046 -1.870 1.00 0.00 C ATOM 448 SG CYS A 30 0.424 -4.477 -1.053 1.00 0.00 S ATOM 0 H CYS A 30 -1.628 -3.190 -0.042 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.148 -5.336 -1.406 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.937 -6.061 -2.241 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.292 -4.418 -2.734 1.00 0.00 H new ATOM 453 N CYS A 31 -2.409 -7.200 0.161 1.00 0.00 N ATOM 454 CA CYS A 31 -2.205 -8.166 1.226 1.00 0.00 C ATOM 455 C CYS A 31 -1.449 -9.381 0.708 1.00 0.00 C ATOM 456 O CYS A 31 -1.679 -9.834 -0.412 1.00 0.00 O ATOM 457 CB CYS A 31 -3.557 -8.601 1.788 1.00 0.00 C ATOM 458 SG CYS A 31 -4.540 -7.152 2.215 1.00 0.00 S ATOM 0 H CYS A 31 -2.902 -7.561 -0.655 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.614 -7.699 2.014 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.087 -9.207 1.054 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.410 -9.224 2.670 1.00 0.00 H new ATOM 463 N ARG A 32 -0.544 -9.902 1.530 1.00 0.00 N ATOM 464 CA ARG A 32 0.248 -11.066 1.142 1.00 0.00 C ATOM 465 C ARG A 32 0.553 -11.939 2.353 1.00 0.00 C ATOM 466 O ARG A 32 1.057 -11.408 3.328 1.00 0.00 O ATOM 467 CB ARG A 32 1.552 -10.607 0.492 1.00 0.00 C ATOM 468 CG ARG A 32 2.348 -9.760 1.485 1.00 0.00 C ATOM 469 CD ARG A 32 3.383 -8.929 0.729 1.00 0.00 C ATOM 470 NE ARG A 32 4.256 -8.232 1.669 1.00 0.00 N ATOM 471 CZ ARG A 32 5.004 -7.205 1.282 1.00 0.00 C ATOM 472 NH1 ARG A 32 4.967 -6.799 0.043 1.00 0.00 N ATOM 473 NH2 ARG A 32 5.779 -6.601 2.142 1.00 0.00 N ATOM 474 OXT ARG A 32 0.275 -13.126 2.290 1.00 0.00 O ATOM 0 H ARG A 32 -0.341 -9.541 2.462 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.327 -11.656 0.428 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.140 -11.471 0.182 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.338 -10.028 -0.406 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.677 -9.106 2.042 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.843 -10.403 2.213 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.976 -9.575 0.082 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.880 -8.207 0.085 1.00 0.00 H new ATOM 0 HE ARG A 32 4.292 -8.539 2.641 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.363 -7.270 -0.630 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.542 -6.010 -0.253 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.810 -6.918 3.111 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.353 -5.812 1.845 1.00 0.00 H new