USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 236 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 1 PHE N :NH3+ -101:sc= 0.754 (180deg=-0.491) USER MOD Single : A 3 HIS :FLIP no HD1:sc= -2.53! C(o=-6.4!,f=-2.5!) USER MOD Single : A 4 HIS : no HD1:sc= -3.29! C(o=-3.3!,f=-3!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -138:sc= -2.92! (180deg=-5.32!) USER MOD Single : A 17 HIS : no HE2:sc= -10.1! C(o=-10!,f=-19!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 44.682 6.701 17.823 1.00 0.00 N ATOM 2 CA PHE A 1 43.459 7.406 18.302 1.00 0.00 C ATOM 3 C PHE A 1 43.495 8.864 17.839 1.00 0.00 C ATOM 4 O PHE A 1 42.998 9.748 18.508 1.00 0.00 O ATOM 5 CB PHE A 1 43.409 7.357 19.832 1.00 0.00 C ATOM 6 CG PHE A 1 43.797 5.977 20.306 1.00 0.00 C ATOM 7 CD1 PHE A 1 45.141 5.677 20.559 1.00 0.00 C ATOM 8 CD2 PHE A 1 42.813 4.999 20.492 1.00 0.00 C ATOM 9 CE1 PHE A 1 45.501 4.398 21.001 1.00 0.00 C ATOM 10 CE2 PHE A 1 43.173 3.719 20.932 1.00 0.00 C ATOM 11 CZ PHE A 1 44.517 3.419 21.188 1.00 0.00 C ATOM 0 H1 PHE A 1 44.449 6.133 16.983 1.00 0.00 H new ATOM 0 H2 PHE A 1 45.412 7.400 17.577 1.00 0.00 H new ATOM 0 H3 PHE A 1 45.040 6.077 18.574 1.00 0.00 H new ATOM 0 HA PHE A 1 42.574 6.918 17.893 1.00 0.00 H new ATOM 0 HB2 PHE A 1 44.086 8.101 20.252 1.00 0.00 H new ATOM 0 HB3 PHE A 1 42.407 7.604 20.182 1.00 0.00 H new ATOM 0 HD1 PHE A 1 45.900 6.432 20.413 1.00 0.00 H new ATOM 0 HD2 PHE A 1 41.777 5.231 20.296 1.00 0.00 H new ATOM 0 HE1 PHE A 1 46.537 4.166 21.198 1.00 0.00 H new ATOM 0 HE2 PHE A 1 42.414 2.963 21.074 1.00 0.00 H new ATOM 0 HZ PHE A 1 44.795 2.433 21.530 1.00 0.00 H new ATOM 23 N ILE A 2 44.082 9.128 16.703 1.00 0.00 N ATOM 24 CA ILE A 2 44.146 10.534 16.213 1.00 0.00 C ATOM 25 C ILE A 2 42.784 10.936 15.633 1.00 0.00 C ATOM 26 O ILE A 2 41.844 11.185 16.360 1.00 0.00 O ATOM 27 CB ILE A 2 45.237 10.665 15.138 1.00 0.00 C ATOM 28 CG1 ILE A 2 46.566 10.121 15.685 1.00 0.00 C ATOM 29 CG2 ILE A 2 45.412 12.145 14.745 1.00 0.00 C ATOM 30 CD1 ILE A 2 47.559 9.954 14.534 1.00 0.00 C ATOM 0 H ILE A 2 44.518 8.434 16.096 1.00 0.00 H new ATOM 0 HA ILE A 2 44.391 11.196 17.044 1.00 0.00 H new ATOM 0 HB ILE A 2 44.942 10.093 14.259 1.00 0.00 H new ATOM 0 HG12 ILE A 2 46.971 10.803 16.433 1.00 0.00 H new ATOM 0 HG13 ILE A 2 46.403 9.164 16.181 1.00 0.00 H new ATOM 0 HG21 ILE A 2 46.187 12.230 13.983 1.00 0.00 H new ATOM 0 HG22 ILE A 2 44.472 12.530 14.351 1.00 0.00 H new ATOM 0 HG23 ILE A 2 45.702 12.723 15.623 1.00 0.00 H new ATOM 0 HD11 ILE A 2 48.502 9.568 14.920 1.00 0.00 H new ATOM 0 HD12 ILE A 2 47.154 9.255 13.802 1.00 0.00 H new ATOM 0 HD13 ILE A 2 47.730 10.919 14.058 1.00 0.00 H new ATOM 42 N HIS A 3 42.667 11.017 14.329 1.00 0.00 N ATOM 43 CA HIS A 3 41.363 11.419 13.723 1.00 0.00 C ATOM 44 C HIS A 3 41.230 10.850 12.311 1.00 0.00 C ATOM 45 O HIS A 3 40.161 10.857 11.732 1.00 0.00 O ATOM 46 CB HIS A 3 41.276 12.945 13.667 1.00 0.00 C ATOM 47 CG HIS A 3 42.422 13.520 12.866 1.00 0.00 C ATOM 48 ND1 HIS A 3 43.580 12.969 12.357 1.00 0.00 N flip ATOM 49 CD2 HIS A 3 42.456 14.859 12.503 1.00 0.00 C flip ATOM 50 CE1 HIS A 3 44.307 13.949 11.696 1.00 0.00 C flip ATOM 51 NE2 HIS A 3 43.591 15.068 11.813 1.00 0.00 N flip ATOM 0 H HIS A 3 43.415 10.823 13.663 1.00 0.00 H new ATOM 0 HA HIS A 3 40.554 11.024 14.338 1.00 0.00 H new ATOM 0 HB2 HIS A 3 40.328 13.243 13.219 1.00 0.00 H new ATOM 0 HB3 HIS A 3 41.293 13.352 14.678 1.00 0.00 H new ATOM 0 HD2 HIS A 3 41.705 15.600 12.733 1.00 0.00 H new ATOM 0 HE1 HIS A 3 45.255 13.830 11.192 1.00 0.00 H new ATOM 0 HE2 HIS A 3 43.870 15.970 11.427 1.00 0.00 H new ATOM 60 N HIS A 4 42.301 10.355 11.756 1.00 0.00 N ATOM 61 CA HIS A 4 42.255 9.771 10.380 1.00 0.00 C ATOM 62 C HIS A 4 42.353 8.252 10.498 1.00 0.00 C ATOM 63 O HIS A 4 42.105 7.527 9.556 1.00 0.00 O ATOM 64 CB HIS A 4 43.414 10.332 9.545 1.00 0.00 C ATOM 65 CG HIS A 4 44.717 9.731 9.989 1.00 0.00 C ATOM 66 ND1 HIS A 4 45.719 10.481 10.589 1.00 0.00 N ATOM 67 CD2 HIS A 4 45.196 8.451 9.916 1.00 0.00 C ATOM 68 CE1 HIS A 4 46.745 9.648 10.850 1.00 0.00 C ATOM 69 NE2 HIS A 4 46.475 8.402 10.459 1.00 0.00 N ATOM 0 H HIS A 4 43.219 10.329 12.200 1.00 0.00 H new ATOM 0 HA HIS A 4 41.321 10.033 9.882 1.00 0.00 H new ATOM 0 HB2 HIS A 4 43.248 10.117 8.489 1.00 0.00 H new ATOM 0 HB3 HIS A 4 43.453 11.417 9.647 1.00 0.00 H new ATOM 0 HD2 HIS A 4 44.663 7.609 9.501 1.00 0.00 H new ATOM 0 HE1 HIS A 4 47.670 9.951 11.317 1.00 0.00 H new ATOM 0 HE2 HIS A 4 47.080 7.585 10.541 1.00 0.00 H new ATOM 78 N ILE A 5 42.697 7.766 11.661 1.00 0.00 N ATOM 79 CA ILE A 5 42.790 6.295 11.856 1.00 0.00 C ATOM 80 C ILE A 5 41.395 5.767 12.203 1.00 0.00 C ATOM 81 O ILE A 5 41.201 4.589 12.430 1.00 0.00 O ATOM 82 CB ILE A 5 43.804 5.980 12.976 1.00 0.00 C ATOM 83 CG1 ILE A 5 43.202 6.224 14.371 1.00 0.00 C ATOM 84 CG2 ILE A 5 45.038 6.871 12.803 1.00 0.00 C ATOM 85 CD1 ILE A 5 42.654 7.648 14.478 1.00 0.00 C ATOM 0 H ILE A 5 42.917 8.327 12.484 1.00 0.00 H new ATOM 0 HA ILE A 5 43.141 5.807 10.946 1.00 0.00 H new ATOM 0 HB ILE A 5 44.075 4.927 12.900 1.00 0.00 H new ATOM 0 HG12 ILE A 5 42.404 5.506 14.559 1.00 0.00 H new ATOM 0 HG13 ILE A 5 43.963 6.063 15.135 1.00 0.00 H new ATOM 0 HG21 ILE A 5 45.758 6.653 13.592 1.00 0.00 H new ATOM 0 HG22 ILE A 5 45.494 6.677 11.832 1.00 0.00 H new ATOM 0 HG23 ILE A 5 44.742 7.918 12.862 1.00 0.00 H new ATOM 0 HD11 ILE A 5 42.232 7.802 15.471 1.00 0.00 H new ATOM 0 HD12 ILE A 5 43.461 8.362 14.312 1.00 0.00 H new ATOM 0 HD13 ILE A 5 41.878 7.796 13.727 1.00 0.00 H new ATOM 97 N ILE A 6 40.416 6.642 12.233 1.00 0.00 N ATOM 98 CA ILE A 6 39.020 6.218 12.550 1.00 0.00 C ATOM 99 C ILE A 6 38.275 5.965 11.235 1.00 0.00 C ATOM 100 O ILE A 6 37.801 4.878 10.979 1.00 0.00 O ATOM 101 CB ILE A 6 38.314 7.332 13.362 1.00 0.00 C ATOM 102 CG1 ILE A 6 38.926 8.705 13.015 1.00 0.00 C ATOM 103 CG2 ILE A 6 38.480 7.062 14.863 1.00 0.00 C ATOM 104 CD1 ILE A 6 37.910 9.815 13.291 1.00 0.00 C ATOM 0 H ILE A 6 40.529 7.639 12.049 1.00 0.00 H new ATOM 0 HA ILE A 6 39.028 5.305 13.145 1.00 0.00 H new ATOM 0 HB ILE A 6 37.254 7.338 13.109 1.00 0.00 H new ATOM 0 HG12 ILE A 6 39.827 8.870 13.605 1.00 0.00 H new ATOM 0 HG13 ILE A 6 39.224 8.725 11.967 1.00 0.00 H new ATOM 0 HG21 ILE A 6 37.982 7.848 15.431 1.00 0.00 H new ATOM 0 HG22 ILE A 6 38.036 6.098 15.111 1.00 0.00 H new ATOM 0 HG23 ILE A 6 39.540 7.048 15.115 1.00 0.00 H new ATOM 0 HD11 ILE A 6 38.350 10.781 13.043 1.00 0.00 H new ATOM 0 HD12 ILE A 6 37.021 9.654 12.681 1.00 0.00 H new ATOM 0 HD13 ILE A 6 37.634 9.802 14.345 1.00 0.00 H new ATOM 116 N GLY A 7 38.183 6.949 10.391 1.00 0.00 N ATOM 117 CA GLY A 7 37.481 6.754 9.091 1.00 0.00 C ATOM 118 C GLY A 7 38.162 5.630 8.317 1.00 0.00 C ATOM 119 O GLY A 7 37.781 5.293 7.214 1.00 0.00 O ATOM 0 H GLY A 7 38.563 7.883 10.543 1.00 0.00 H new ATOM 0 HA2 GLY A 7 36.433 6.510 9.263 1.00 0.00 H new ATOM 0 HA3 GLY A 7 37.502 7.676 8.511 1.00 0.00 H new ATOM 123 N GLY A 8 39.167 5.046 8.899 1.00 0.00 N ATOM 124 CA GLY A 8 39.897 3.930 8.229 1.00 0.00 C ATOM 125 C GLY A 8 39.306 2.599 8.697 1.00 0.00 C ATOM 126 O GLY A 8 39.235 1.642 7.952 1.00 0.00 O ATOM 0 H GLY A 8 39.521 5.295 9.823 1.00 0.00 H new ATOM 0 HA2 GLY A 8 39.811 4.020 7.146 1.00 0.00 H new ATOM 0 HA3 GLY A 8 40.959 3.976 8.470 1.00 0.00 H new ATOM 130 N LEU A 9 38.874 2.542 9.932 1.00 0.00 N ATOM 131 CA LEU A 9 38.269 1.289 10.483 1.00 0.00 C ATOM 132 C LEU A 9 36.946 1.645 11.161 1.00 0.00 C ATOM 133 O LEU A 9 36.000 0.885 11.136 1.00 0.00 O ATOM 134 CB LEU A 9 39.230 0.663 11.508 1.00 0.00 C ATOM 135 CG LEU A 9 39.542 1.676 12.645 1.00 0.00 C ATOM 136 CD1 LEU A 9 38.700 1.365 13.891 1.00 0.00 C ATOM 137 CD2 LEU A 9 41.028 1.596 13.027 1.00 0.00 C ATOM 0 H LEU A 9 38.915 3.320 10.590 1.00 0.00 H new ATOM 0 HA LEU A 9 38.092 0.572 9.681 1.00 0.00 H new ATOM 0 HB2 LEU A 9 38.787 -0.240 11.928 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.155 0.364 11.014 1.00 0.00 H new ATOM 0 HG LEU A 9 39.301 2.675 12.283 1.00 0.00 H new ATOM 0 HD11 LEU A 9 38.932 2.085 14.676 1.00 0.00 H new ATOM 0 HD12 LEU A 9 37.641 1.431 13.640 1.00 0.00 H new ATOM 0 HD13 LEU A 9 38.928 0.359 14.242 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.238 2.309 13.824 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.262 0.588 13.371 1.00 0.00 H new ATOM 0 HD23 LEU A 9 41.641 1.834 12.157 1.00 0.00 H new ATOM 149 N PHE A 10 36.881 2.805 11.760 1.00 0.00 N ATOM 150 CA PHE A 10 35.636 3.251 12.441 1.00 0.00 C ATOM 151 C PHE A 10 34.411 2.896 11.594 1.00 0.00 C ATOM 152 O PHE A 10 33.337 2.658 12.111 1.00 0.00 O ATOM 153 CB PHE A 10 35.718 4.764 12.622 1.00 0.00 C ATOM 154 CG PHE A 10 34.637 5.227 13.563 1.00 0.00 C ATOM 155 CD1 PHE A 10 34.736 4.940 14.928 1.00 0.00 C ATOM 156 CD2 PHE A 10 33.542 5.948 13.074 1.00 0.00 C ATOM 157 CE1 PHE A 10 33.738 5.374 15.808 1.00 0.00 C ATOM 158 CE2 PHE A 10 32.542 6.382 13.952 1.00 0.00 C ATOM 159 CZ PHE A 10 32.640 6.096 15.320 1.00 0.00 C ATOM 0 H PHE A 10 37.652 3.471 11.805 1.00 0.00 H new ATOM 0 HA PHE A 10 35.538 2.754 13.406 1.00 0.00 H new ATOM 0 HB2 PHE A 10 36.697 5.039 13.015 1.00 0.00 H new ATOM 0 HB3 PHE A 10 35.610 5.261 11.658 1.00 0.00 H new ATOM 0 HD1 PHE A 10 35.582 4.384 15.303 1.00 0.00 H new ATOM 0 HD2 PHE A 10 33.468 6.170 12.020 1.00 0.00 H new ATOM 0 HE1 PHE A 10 33.814 5.153 16.862 1.00 0.00 H new ATOM 0 HE2 PHE A 10 31.696 6.937 13.575 1.00 0.00 H new ATOM 0 HZ PHE A 10 31.870 6.432 15.998 1.00 0.00 H new ATOM 169 N SER A 11 34.562 2.849 10.300 1.00 0.00 N ATOM 170 CA SER A 11 33.404 2.500 9.431 1.00 0.00 C ATOM 171 C SER A 11 32.937 1.086 9.771 1.00 0.00 C ATOM 172 O SER A 11 31.764 0.839 9.968 1.00 0.00 O ATOM 173 CB SER A 11 33.826 2.562 7.964 1.00 0.00 C ATOM 174 OG SER A 11 34.178 3.900 7.633 1.00 0.00 O ATOM 0 H SER A 11 35.435 3.037 9.807 1.00 0.00 H new ATOM 0 HA SER A 11 32.591 3.207 9.598 1.00 0.00 H new ATOM 0 HB2 SER A 11 34.672 1.897 7.788 1.00 0.00 H new ATOM 0 HB3 SER A 11 33.013 2.219 7.325 1.00 0.00 H new ATOM 0 HG SER A 11 34.451 3.943 6.693 1.00 0.00 H new ATOM 180 N ALA A 12 33.850 0.157 9.864 1.00 0.00 N ATOM 181 CA ALA A 12 33.462 -1.236 10.215 1.00 0.00 C ATOM 182 C ALA A 12 33.407 -1.342 11.729 1.00 0.00 C ATOM 183 O ALA A 12 32.623 -2.083 12.282 1.00 0.00 O ATOM 184 CB ALA A 12 34.494 -2.227 9.684 1.00 0.00 C ATOM 0 H ALA A 12 34.848 0.304 9.712 1.00 0.00 H new ATOM 0 HA ALA A 12 32.494 -1.469 9.771 1.00 0.00 H new ATOM 0 HB1 ALA A 12 34.195 -3.241 9.949 1.00 0.00 H new ATOM 0 HB2 ALA A 12 34.558 -2.140 8.599 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.467 -2.009 10.123 1.00 0.00 H new ATOM 190 N GLY A 13 34.222 -0.585 12.410 1.00 0.00 N ATOM 191 CA GLY A 13 34.195 -0.627 13.893 1.00 0.00 C ATOM 192 C GLY A 13 32.750 -0.450 14.337 1.00 0.00 C ATOM 193 O GLY A 13 32.262 -1.157 15.192 1.00 0.00 O ATOM 0 H GLY A 13 34.902 0.057 12.003 1.00 0.00 H new ATOM 0 HA2 GLY A 13 34.593 -1.575 14.256 1.00 0.00 H new ATOM 0 HA3 GLY A 13 34.822 0.162 14.309 1.00 0.00 H new ATOM 197 N LYS A 14 32.057 0.472 13.724 1.00 0.00 N ATOM 198 CA LYS A 14 30.623 0.693 14.073 1.00 0.00 C ATOM 199 C LYS A 14 29.875 -0.629 13.905 1.00 0.00 C ATOM 200 O LYS A 14 29.153 -1.069 14.776 1.00 0.00 O ATOM 201 CB LYS A 14 30.025 1.740 13.131 1.00 0.00 C ATOM 202 CG LYS A 14 30.534 3.132 13.518 1.00 0.00 C ATOM 203 CD LYS A 14 30.328 4.099 12.350 1.00 0.00 C ATOM 204 CE LYS A 14 28.861 4.080 11.906 1.00 0.00 C ATOM 205 NZ LYS A 14 28.618 2.897 11.032 1.00 0.00 N ATOM 0 H LYS A 14 32.423 1.084 12.994 1.00 0.00 H new ATOM 0 HA LYS A 14 30.537 1.045 15.101 1.00 0.00 H new ATOM 0 HB2 LYS A 14 30.299 1.515 12.100 1.00 0.00 H new ATOM 0 HB3 LYS A 14 28.937 1.712 13.184 1.00 0.00 H new ATOM 0 HG2 LYS A 14 30.003 3.492 14.399 1.00 0.00 H new ATOM 0 HG3 LYS A 14 31.591 3.083 13.781 1.00 0.00 H new ATOM 0 HD2 LYS A 14 30.613 5.108 12.648 1.00 0.00 H new ATOM 0 HD3 LYS A 14 30.972 3.818 11.517 1.00 0.00 H new ATOM 0 HE2 LYS A 14 28.207 4.041 12.777 1.00 0.00 H new ATOM 0 HE3 LYS A 14 28.621 4.997 11.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 28.019 3.176 10.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 29.526 2.535 10.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.139 2.153 11.579 1.00 0.00 H new ATOM 219 N ALA A 15 30.058 -1.268 12.782 1.00 0.00 N ATOM 220 CA ALA A 15 29.382 -2.571 12.526 1.00 0.00 C ATOM 221 C ALA A 15 29.778 -3.566 13.603 1.00 0.00 C ATOM 222 O ALA A 15 28.974 -4.352 14.065 1.00 0.00 O ATOM 223 CB ALA A 15 29.840 -3.127 11.185 1.00 0.00 C ATOM 0 H ALA A 15 30.654 -0.939 12.023 1.00 0.00 H new ATOM 0 HA ALA A 15 28.303 -2.416 12.526 1.00 0.00 H new ATOM 0 HB1 ALA A 15 29.345 -4.080 10.998 1.00 0.00 H new ATOM 0 HB2 ALA A 15 29.584 -2.424 10.393 1.00 0.00 H new ATOM 0 HB3 ALA A 15 30.920 -3.276 11.202 1.00 0.00 H new ATOM 229 N ILE A 16 31.011 -3.547 14.019 1.00 0.00 N ATOM 230 CA ILE A 16 31.420 -4.505 15.071 1.00 0.00 C ATOM 231 C ILE A 16 30.873 -3.971 16.387 1.00 0.00 C ATOM 232 O ILE A 16 30.544 -4.713 17.294 1.00 0.00 O ATOM 233 CB ILE A 16 32.961 -4.604 15.123 1.00 0.00 C ATOM 234 CG1 ILE A 16 33.468 -5.553 14.024 1.00 0.00 C ATOM 235 CG2 ILE A 16 33.417 -5.139 16.491 1.00 0.00 C ATOM 236 CD1 ILE A 16 33.425 -4.852 12.667 1.00 0.00 C ATOM 0 H ILE A 16 31.741 -2.919 13.681 1.00 0.00 H new ATOM 0 HA ILE A 16 31.033 -5.504 14.870 1.00 0.00 H new ATOM 0 HB ILE A 16 33.372 -3.607 14.967 1.00 0.00 H new ATOM 0 HG12 ILE A 16 34.487 -5.869 14.247 1.00 0.00 H new ATOM 0 HG13 ILE A 16 32.854 -6.453 13.997 1.00 0.00 H new ATOM 0 HG21 ILE A 16 34.505 -5.203 16.512 1.00 0.00 H new ATOM 0 HG22 ILE A 16 33.078 -4.464 17.277 1.00 0.00 H new ATOM 0 HG23 ILE A 16 32.992 -6.129 16.654 1.00 0.00 H new ATOM 0 HD11 ILE A 16 33.786 -5.532 11.895 1.00 0.00 H new ATOM 0 HD12 ILE A 16 32.400 -4.558 12.442 1.00 0.00 H new ATOM 0 HD13 ILE A 16 34.059 -3.966 12.695 1.00 0.00 H new ATOM 248 N HIS A 17 30.738 -2.681 16.479 1.00 0.00 N ATOM 249 CA HIS A 17 30.178 -2.094 17.720 1.00 0.00 C ATOM 250 C HIS A 17 28.682 -2.435 17.763 1.00 0.00 C ATOM 251 O HIS A 17 28.015 -2.224 18.753 1.00 0.00 O ATOM 252 CB HIS A 17 30.421 -0.564 17.742 1.00 0.00 C ATOM 253 CG HIS A 17 29.123 0.195 17.680 1.00 0.00 C ATOM 254 ND1 HIS A 17 28.562 0.612 16.483 1.00 0.00 N ATOM 255 CD2 HIS A 17 28.254 0.583 18.662 1.00 0.00 C ATOM 256 CE1 HIS A 17 27.400 1.221 16.773 1.00 0.00 C ATOM 257 NE2 HIS A 17 27.166 1.232 18.088 1.00 0.00 N ATOM 0 H HIS A 17 30.990 -2.012 15.752 1.00 0.00 H new ATOM 0 HA HIS A 17 30.667 -2.505 18.603 1.00 0.00 H new ATOM 0 HB2 HIS A 17 30.961 -0.292 18.649 1.00 0.00 H new ATOM 0 HB3 HIS A 17 31.051 -0.281 16.899 1.00 0.00 H new ATOM 0 HD1 HIS A 17 28.959 0.481 15.553 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.391 0.412 19.719 1.00 0.00 H new ATOM 0 HE1 HIS A 17 26.738 1.648 16.035 1.00 0.00 H new ATOM 266 N ARG A 18 28.163 -2.978 16.698 1.00 0.00 N ATOM 267 CA ARG A 18 26.723 -3.363 16.681 1.00 0.00 C ATOM 268 C ARG A 18 26.622 -4.823 17.091 1.00 0.00 C ATOM 269 O ARG A 18 25.669 -5.243 17.713 1.00 0.00 O ATOM 270 CB ARG A 18 26.140 -3.172 15.284 1.00 0.00 C ATOM 271 CG ARG A 18 25.920 -1.678 15.044 1.00 0.00 C ATOM 272 CD ARG A 18 25.424 -1.439 13.614 1.00 0.00 C ATOM 273 NE ARG A 18 24.535 -2.560 13.199 1.00 0.00 N ATOM 274 CZ ARG A 18 23.688 -2.394 12.218 1.00 0.00 C ATOM 275 NH1 ARG A 18 22.912 -3.378 11.854 1.00 0.00 N ATOM 276 NH2 ARG A 18 23.618 -1.246 11.604 1.00 0.00 N ATOM 0 H ARG A 18 28.674 -3.172 15.837 1.00 0.00 H new ATOM 0 HA ARG A 18 26.160 -2.735 17.371 1.00 0.00 H new ATOM 0 HB2 ARG A 18 26.817 -3.580 14.533 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.198 -3.712 15.191 1.00 0.00 H new ATOM 0 HG2 ARG A 18 25.193 -1.291 15.758 1.00 0.00 H new ATOM 0 HG3 ARG A 18 26.850 -1.135 15.210 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.884 -0.494 13.559 1.00 0.00 H new ATOM 0 HD3 ARG A 18 26.271 -1.362 12.933 1.00 0.00 H new ATOM 0 HE ARG A 18 24.588 -3.457 13.681 1.00 0.00 H new ATOM 0 HH11 ARG A 18 22.967 -4.276 12.335 1.00 0.00 H new ATOM 0 HH12 ARG A 18 22.250 -3.249 11.088 1.00 0.00 H new ATOM 0 HH21 ARG A 18 24.225 -0.477 11.889 1.00 0.00 H new ATOM 0 HH22 ARG A 18 22.957 -1.117 10.838 1.00 0.00 H new ATOM 290 N LEU A 19 27.619 -5.593 16.773 1.00 0.00 N ATOM 291 CA LEU A 19 27.607 -7.021 17.175 1.00 0.00 C ATOM 292 C LEU A 19 27.535 -7.066 18.705 1.00 0.00 C ATOM 293 O LEU A 19 26.843 -7.876 19.288 1.00 0.00 O ATOM 294 CB LEU A 19 28.897 -7.686 16.638 1.00 0.00 C ATOM 295 CG LEU A 19 29.368 -8.860 17.519 1.00 0.00 C ATOM 296 CD1 LEU A 19 28.308 -9.966 17.542 1.00 0.00 C ATOM 297 CD2 LEU A 19 30.663 -9.426 16.933 1.00 0.00 C ATOM 0 H LEU A 19 28.443 -5.295 16.251 1.00 0.00 H new ATOM 0 HA LEU A 19 26.753 -7.562 16.766 1.00 0.00 H new ATOM 0 HB2 LEU A 19 28.722 -8.045 15.624 1.00 0.00 H new ATOM 0 HB3 LEU A 19 29.689 -6.940 16.579 1.00 0.00 H new ATOM 0 HG LEU A 19 29.531 -8.503 18.536 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.654 -10.789 18.168 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.377 -9.569 17.946 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.138 -10.328 16.528 1.00 0.00 H new ATOM 0 HD21 LEU A 19 31.007 -10.258 17.547 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.480 -9.776 15.917 1.00 0.00 H new ATOM 0 HD23 LEU A 19 31.426 -8.647 16.916 1.00 0.00 H new ATOM 309 N ILE A 20 28.243 -6.184 19.355 1.00 0.00 N ATOM 310 CA ILE A 20 28.214 -6.165 20.853 1.00 0.00 C ATOM 311 C ILE A 20 26.817 -5.723 21.296 1.00 0.00 C ATOM 312 O ILE A 20 26.186 -6.344 22.128 1.00 0.00 O ATOM 313 CB ILE A 20 29.324 -5.205 21.400 1.00 0.00 C ATOM 314 CG1 ILE A 20 28.753 -4.150 22.378 1.00 0.00 C ATOM 315 CG2 ILE A 20 29.963 -4.478 20.225 1.00 0.00 C ATOM 316 CD1 ILE A 20 29.882 -3.282 22.933 1.00 0.00 C ATOM 0 H ILE A 20 28.838 -5.478 18.921 1.00 0.00 H new ATOM 0 HA ILE A 20 28.420 -7.157 21.256 1.00 0.00 H new ATOM 0 HB ILE A 20 30.052 -5.809 21.941 1.00 0.00 H new ATOM 0 HG12 ILE A 20 28.022 -3.525 21.865 1.00 0.00 H new ATOM 0 HG13 ILE A 20 28.230 -4.646 23.195 1.00 0.00 H new ATOM 0 HG21 ILE A 20 30.739 -3.805 20.591 1.00 0.00 H new ATOM 0 HG22 ILE A 20 30.405 -5.205 19.544 1.00 0.00 H new ATOM 0 HG23 ILE A 20 29.203 -3.902 19.697 1.00 0.00 H new ATOM 0 HD11 ILE A 20 29.469 -2.543 23.620 1.00 0.00 H new ATOM 0 HD12 ILE A 20 30.597 -3.911 23.463 1.00 0.00 H new ATOM 0 HD13 ILE A 20 30.386 -2.772 22.112 1.00 0.00 H new ATOM 328 N ARG A 21 26.338 -4.647 20.743 1.00 0.00 N ATOM 329 CA ARG A 21 24.993 -4.153 21.126 1.00 0.00 C ATOM 330 C ARG A 21 23.990 -5.279 20.932 1.00 0.00 C ATOM 331 O ARG A 21 23.129 -5.512 21.757 1.00 0.00 O ATOM 332 CB ARG A 21 24.621 -2.954 20.251 1.00 0.00 C ATOM 333 CG ARG A 21 25.558 -1.787 20.579 1.00 0.00 C ATOM 334 CD ARG A 21 25.430 -0.685 19.519 1.00 0.00 C ATOM 335 NE ARG A 21 25.798 0.623 20.123 1.00 0.00 N ATOM 336 CZ ARG A 21 25.017 1.175 21.010 1.00 0.00 C ATOM 337 NH1 ARG A 21 25.343 2.320 21.546 1.00 0.00 N ATOM 338 NH2 ARG A 21 23.909 0.584 21.362 1.00 0.00 N ATOM 0 H ARG A 21 26.822 -4.088 20.041 1.00 0.00 H new ATOM 0 HA ARG A 21 24.989 -3.837 22.169 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.703 -3.218 19.197 1.00 0.00 H new ATOM 0 HB3 ARG A 21 23.585 -2.666 20.428 1.00 0.00 H new ATOM 0 HG2 ARG A 21 25.317 -1.384 21.563 1.00 0.00 H new ATOM 0 HG3 ARG A 21 26.588 -2.141 20.623 1.00 0.00 H new ATOM 0 HD2 ARG A 21 26.080 -0.903 18.671 1.00 0.00 H new ATOM 0 HD3 ARG A 21 24.410 -0.648 19.137 1.00 0.00 H new ATOM 0 HE ARG A 21 26.661 1.089 19.844 1.00 0.00 H new ATOM 0 HH11 ARG A 21 26.209 2.784 21.271 1.00 0.00 H new ATOM 0 HH12 ARG A 21 24.732 2.751 22.240 1.00 0.00 H new ATOM 0 HH21 ARG A 21 23.653 -0.310 20.944 1.00 0.00 H new ATOM 0 HH22 ARG A 21 23.299 1.016 22.056 1.00 0.00 H new ATOM 352 N ARG A 22 24.117 -6.003 19.861 1.00 0.00 N ATOM 353 CA ARG A 22 23.193 -7.140 19.630 1.00 0.00 C ATOM 354 C ARG A 22 23.514 -8.211 20.670 1.00 0.00 C ATOM 355 O ARG A 22 22.737 -9.112 20.923 1.00 0.00 O ATOM 356 CB ARG A 22 23.403 -7.701 18.221 1.00 0.00 C ATOM 357 CG ARG A 22 22.690 -6.809 17.203 1.00 0.00 C ATOM 358 CD ARG A 22 23.104 -7.215 15.790 1.00 0.00 C ATOM 359 NE ARG A 22 22.752 -8.645 15.562 1.00 0.00 N ATOM 360 CZ ARG A 22 23.174 -9.256 14.487 1.00 0.00 C ATOM 361 NH1 ARG A 22 22.864 -10.507 14.283 1.00 0.00 N ATOM 362 NH2 ARG A 22 23.906 -8.616 13.618 1.00 0.00 N ATOM 0 H ARG A 22 24.820 -5.857 19.136 1.00 0.00 H new ATOM 0 HA ARG A 22 22.155 -6.818 19.719 1.00 0.00 H new ATOM 0 HB2 ARG A 22 24.468 -7.751 17.993 1.00 0.00 H new ATOM 0 HB3 ARG A 22 23.016 -8.718 18.162 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.610 -6.901 17.317 1.00 0.00 H new ATOM 0 HG3 ARG A 22 22.942 -5.763 17.381 1.00 0.00 H new ATOM 0 HD2 ARG A 22 22.602 -6.584 15.057 1.00 0.00 H new ATOM 0 HD3 ARG A 22 24.176 -7.067 15.657 1.00 0.00 H new ATOM 0 HE ARG A 22 22.183 -9.146 16.244 1.00 0.00 H new ATOM 0 HH11 ARG A 22 22.292 -11.008 14.963 1.00 0.00 H new ATOM 0 HH12 ARG A 22 23.194 -10.984 13.444 1.00 0.00 H new ATOM 0 HH21 ARG A 22 24.149 -7.638 13.778 1.00 0.00 H new ATOM 0 HH22 ARG A 22 24.235 -9.093 12.779 1.00 0.00 H new ATOM 376 N ARG A 23 24.669 -8.104 21.281 1.00 0.00 N ATOM 377 CA ARG A 23 25.085 -9.090 22.321 1.00 0.00 C ATOM 378 C ARG A 23 24.912 -8.471 23.710 1.00 0.00 C ATOM 379 O ARG A 23 25.678 -8.742 24.610 1.00 0.00 O ATOM 380 CB ARG A 23 26.565 -9.450 22.119 1.00 0.00 C ATOM 381 CG ARG A 23 26.893 -10.770 22.847 1.00 0.00 C ATOM 382 CD ARG A 23 26.657 -11.953 21.905 1.00 0.00 C ATOM 383 NE ARG A 23 26.697 -13.223 22.684 1.00 0.00 N ATOM 384 CZ ARG A 23 26.870 -14.360 22.068 1.00 0.00 C ATOM 385 NH1 ARG A 23 26.904 -15.473 22.748 1.00 0.00 N ATOM 386 NH2 ARG A 23 27.009 -14.384 20.771 1.00 0.00 N ATOM 0 H ARG A 23 25.348 -7.365 21.099 1.00 0.00 H new ATOM 0 HA ARG A 23 24.469 -9.985 22.236 1.00 0.00 H new ATOM 0 HB2 ARG A 23 26.782 -9.549 21.055 1.00 0.00 H new ATOM 0 HB3 ARG A 23 27.198 -8.648 22.500 1.00 0.00 H new ATOM 0 HG2 ARG A 23 27.930 -10.763 23.184 1.00 0.00 H new ATOM 0 HG3 ARG A 23 26.270 -10.871 23.736 1.00 0.00 H new ATOM 0 HD2 ARG A 23 25.693 -11.849 21.408 1.00 0.00 H new ATOM 0 HD3 ARG A 23 27.418 -11.968 21.125 1.00 0.00 H new ATOM 0 HE ARG A 23 26.589 -13.203 23.698 1.00 0.00 H new ATOM 0 HH11 ARG A 23 26.795 -15.455 23.762 1.00 0.00 H new ATOM 0 HH12 ARG A 23 27.039 -16.361 22.266 1.00 0.00 H new ATOM 0 HH21 ARG A 23 26.982 -13.514 20.239 1.00 0.00 H new ATOM 0 HH22 ARG A 23 27.144 -15.273 20.289 1.00 0.00 H new ATOM 400 N ARG A 24 23.923 -7.637 23.892 1.00 0.00 N ATOM 401 CA ARG A 24 23.724 -7.007 25.228 1.00 0.00 C ATOM 402 C ARG A 24 23.522 -8.104 26.277 1.00 0.00 C ATOM 403 O ARG A 24 22.414 -8.422 26.658 1.00 0.00 O ATOM 404 CB ARG A 24 22.494 -6.097 25.187 1.00 0.00 C ATOM 405 CG ARG A 24 21.371 -6.782 24.399 1.00 0.00 C ATOM 406 CD ARG A 24 20.032 -6.128 24.741 1.00 0.00 C ATOM 407 NE ARG A 24 20.050 -4.701 24.313 1.00 0.00 N ATOM 408 CZ ARG A 24 19.103 -3.892 24.702 1.00 0.00 C ATOM 409 NH1 ARG A 24 19.118 -2.642 24.326 1.00 0.00 N ATOM 410 NH2 ARG A 24 18.140 -4.332 25.465 1.00 0.00 N ATOM 0 H ARG A 24 23.248 -7.366 23.177 1.00 0.00 H new ATOM 0 HA ARG A 24 24.600 -6.412 25.488 1.00 0.00 H new ATOM 0 HB2 ARG A 24 22.158 -5.877 26.200 1.00 0.00 H new ATOM 0 HB3 ARG A 24 22.749 -5.145 24.722 1.00 0.00 H new ATOM 0 HG2 ARG A 24 21.563 -6.703 23.329 1.00 0.00 H new ATOM 0 HG3 ARG A 24 21.340 -7.845 24.639 1.00 0.00 H new ATOM 0 HD2 ARG A 24 19.219 -6.657 24.243 1.00 0.00 H new ATOM 0 HD3 ARG A 24 19.846 -6.195 25.813 1.00 0.00 H new ATOM 0 HE ARG A 24 20.802 -4.357 23.716 1.00 0.00 H new ATOM 0 HH11 ARG A 24 19.870 -2.298 23.728 1.00 0.00 H new ATOM 0 HH12 ARG A 24 18.378 -2.009 24.630 1.00 0.00 H new ATOM 0 HH21 ARG A 24 18.127 -5.309 25.758 1.00 0.00 H new ATOM 0 HH22 ARG A 24 17.400 -3.699 25.769 1.00 0.00 H new ATOM 424 N ARG A 25 24.594 -8.691 26.737 1.00 0.00 N ATOM 425 CA ARG A 25 24.483 -9.775 27.751 1.00 0.00 C ATOM 426 C ARG A 25 23.793 -9.238 29.007 1.00 0.00 C ATOM 427 O ARG A 25 22.627 -9.544 29.195 1.00 0.00 O ATOM 428 CB ARG A 25 25.884 -10.275 28.111 1.00 0.00 C ATOM 429 CG ARG A 25 26.692 -10.483 26.829 1.00 0.00 C ATOM 430 CD ARG A 25 27.953 -11.288 27.143 1.00 0.00 C ATOM 431 NE ARG A 25 28.705 -11.541 25.881 1.00 0.00 N ATOM 432 CZ ARG A 25 29.900 -12.063 25.927 1.00 0.00 C ATOM 433 NH1 ARG A 25 30.557 -12.288 24.821 1.00 0.00 N ATOM 434 NH2 ARG A 25 30.438 -12.361 27.078 1.00 0.00 N ATOM 435 OXT ARG A 25 24.443 -8.531 29.761 1.00 0.00 O ATOM 0 H ARG A 25 25.546 -8.464 26.451 1.00 0.00 H new ATOM 0 HA ARG A 25 23.895 -10.596 27.342 1.00 0.00 H new ATOM 0 HB2 ARG A 25 26.385 -9.554 28.757 1.00 0.00 H new ATOM 0 HB3 ARG A 25 25.817 -11.210 28.668 1.00 0.00 H new ATOM 0 HG2 ARG A 25 26.089 -11.007 26.088 1.00 0.00 H new ATOM 0 HG3 ARG A 25 26.962 -9.519 26.397 1.00 0.00 H new ATOM 0 HD2 ARG A 25 28.579 -10.743 27.850 1.00 0.00 H new ATOM 0 HD3 ARG A 25 27.686 -12.233 27.616 1.00 0.00 H new ATOM 0 HE ARG A 25 28.285 -11.306 24.981 1.00 0.00 H new ATOM 0 HH11 ARG A 25 30.136 -12.056 23.921 1.00 0.00 H new ATOM 0 HH12 ARG A 25 31.491 -12.696 24.857 1.00 0.00 H new ATOM 0 HH21 ARG A 25 29.924 -12.186 27.942 1.00 0.00 H new ATOM 0 HH22 ARG A 25 31.372 -12.769 27.114 1.00 0.00 H new TER 449 ARG A 25