USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 313 hydrogens (5 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 NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 39 CDCD :(H bumps) USER MOD Set 1.1: A 9 SER OG : rot -52:sc= 0.785 USER MOD Set 1.2: A 25 MET CE :methyl -126:sc= -0.574 (180deg=-1.65) USER MOD Single : A 5 SER OG : rot -38:sc= 0.0881 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.091 K(o=-0.091,f=-3.6!) USER MOD Single : A 28 HIS : no HD1:sc= -4.62! K(o=-4.6!,f=-2.1) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 11.251 -3.062 -4.852 1.00 0.00 C HETATM 2 O ACE A 0 10.279 -3.745 -5.170 1.00 0.00 O HETATM 3 CH3 ACE A 0 12.042 -2.344 -5.889 1.00 0.00 C HETATM 0 H1 ACE A 0 12.017 -1.273 -5.688 1.00 0.00 H new HETATM 0 H2 ACE A 0 13.074 -2.694 -5.866 1.00 0.00 H new HETATM 0 H3 ACE A 0 11.614 -2.539 -6.872 1.00 0.00 H new ATOM 7 N TRP A 1 11.680 -2.903 -3.608 1.00 0.00 N ATOM 8 CA TRP A 1 11.005 -3.547 -2.494 1.00 0.00 C ATOM 9 C TRP A 1 11.320 -5.043 -2.553 1.00 0.00 C ATOM 10 O TRP A 1 11.516 -5.599 -3.632 1.00 0.00 O ATOM 11 CB TRP A 1 9.505 -3.249 -2.518 1.00 0.00 C ATOM 12 CG TRP A 1 9.166 -1.763 -2.651 1.00 0.00 C ATOM 13 CD1 TRP A 1 9.683 -0.734 -1.966 1.00 0.00 C ATOM 14 CD2 TRP A 1 8.208 -1.178 -3.558 1.00 0.00 C ATOM 15 NE1 TRP A 1 9.132 0.467 -2.363 1.00 0.00 N ATOM 16 CE2 TRP A 1 8.206 0.189 -3.362 1.00 0.00 C ATOM 17 CE3 TRP A 1 7.371 -1.783 -4.513 1.00 0.00 C ATOM 18 CZ2 TRP A 1 7.386 1.064 -4.082 1.00 0.00 C ATOM 19 CZ3 TRP A 1 6.558 -0.893 -5.224 1.00 0.00 C ATOM 20 CH2 TRP A 1 6.544 0.485 -5.038 1.00 0.00 C ATOM 0 H TRP A 1 12.487 -2.337 -3.347 1.00 0.00 H new ATOM 0 HA TRP A 1 11.364 -3.153 -1.543 1.00 0.00 H new ATOM 0 HB2 TRP A 1 9.051 -3.790 -3.348 1.00 0.00 H new ATOM 0 HB3 TRP A 1 9.054 -3.633 -1.603 1.00 0.00 H new ATOM 0 HD1 TRP A 1 10.437 -0.832 -1.199 1.00 0.00 H new ATOM 0 HE1 TRP A 1 9.362 1.389 -1.992 1.00 0.00 H new ATOM 0 HE3 TRP A 1 7.357 -2.849 -4.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 7.402 2.130 -3.909 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 5.895 -1.306 -5.970 1.00 0.00 H new ATOM 0 HH2 TRP A 1 5.886 1.105 -5.629 1.00 0.00 H new ATOM 31 N PRO A 2 11.434 -5.678 -1.368 1.00 0.00 N ATOM 32 CA PRO A 2 11.666 -7.131 -1.222 1.00 0.00 C ATOM 33 C PRO A 2 10.468 -7.992 -1.674 1.00 0.00 C ATOM 34 O PRO A 2 9.352 -7.457 -1.768 1.00 0.00 O ATOM 35 CB PRO A 2 11.970 -7.326 0.269 1.00 0.00 C ATOM 36 CG PRO A 2 11.185 -6.207 0.946 1.00 0.00 C ATOM 37 CD PRO A 2 11.365 -5.045 -0.030 1.00 0.00 C ATOM 0 HA PRO A 2 12.481 -7.461 -1.866 1.00 0.00 H new ATOM 0 HB2 PRO A 2 11.650 -8.308 0.618 1.00 0.00 H new ATOM 0 HB3 PRO A 2 13.038 -7.247 0.474 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.135 -6.469 1.077 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.581 -5.973 1.934 1.00 0.00 H new ATOM 0 HD2 PRO A 2 10.533 -4.344 0.033 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.273 -4.483 0.188 1.00 0.00 H new ATOM 45 N PRO A 3 10.680 -9.268 -1.999 1.00 0.00 N ATOM 46 CA PRO A 3 9.592 -10.222 -2.316 1.00 0.00 C ATOM 47 C PRO A 3 8.695 -10.569 -1.113 1.00 0.00 C ATOM 48 O PRO A 3 7.492 -10.758 -1.274 1.00 0.00 O ATOM 49 CB PRO A 3 10.291 -11.452 -2.895 1.00 0.00 C ATOM 50 CG PRO A 3 11.677 -11.419 -2.251 1.00 0.00 C ATOM 51 CD PRO A 3 11.997 -9.926 -2.182 1.00 0.00 C ATOM 0 HA PRO A 3 8.892 -9.779 -3.024 1.00 0.00 H new ATOM 0 HB2 PRO A 3 9.757 -12.369 -2.648 1.00 0.00 H new ATOM 0 HB3 PRO A 3 10.353 -11.402 -3.982 1.00 0.00 H new ATOM 0 HG2 PRO A 3 11.672 -11.875 -1.261 1.00 0.00 H new ATOM 0 HG3 PRO A 3 12.411 -11.961 -2.848 1.00 0.00 H new ATOM 0 HD2 PRO A 3 12.670 -9.703 -1.354 1.00 0.00 H new ATOM 0 HD3 PRO A 3 12.488 -9.583 -3.093 1.00 0.00 H new ATOM 59 N ARG A 4 9.302 -10.708 0.065 1.00 0.00 N ATOM 60 CA ARG A 4 8.569 -10.960 1.321 1.00 0.00 C ATOM 61 C ARG A 4 8.257 -9.685 2.097 1.00 0.00 C ATOM 62 O ARG A 4 9.148 -8.948 2.519 1.00 0.00 O ATOM 63 CB ARG A 4 9.309 -11.962 2.203 1.00 0.00 C ATOM 64 CG ARG A 4 8.866 -13.352 1.767 1.00 0.00 C ATOM 65 CD ARG A 4 9.983 -14.374 1.917 1.00 0.00 C ATOM 66 NE ARG A 4 9.597 -15.492 1.046 1.00 0.00 N ATOM 67 CZ ARG A 4 10.380 -16.475 0.608 1.00 0.00 C ATOM 68 NH1 ARG A 4 11.656 -16.576 0.951 1.00 0.00 N ATOM 69 NH2 ARG A 4 9.873 -17.382 -0.212 1.00 0.00 N ATOM 0 H ARG A 4 10.313 -10.651 0.183 1.00 0.00 H new ATOM 0 HA ARG A 4 7.611 -11.392 1.030 1.00 0.00 H new ATOM 0 HB2 ARG A 4 10.388 -11.849 2.093 1.00 0.00 H new ATOM 0 HB3 ARG A 4 9.076 -11.795 3.255 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.007 -13.663 2.361 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.540 -13.320 0.727 1.00 0.00 H new ATOM 0 HD2 ARG A 4 10.944 -13.955 1.618 1.00 0.00 H new ATOM 0 HD3 ARG A 4 10.085 -14.698 2.953 1.00 0.00 H new ATOM 0 HE ARG A 4 8.623 -15.518 0.744 1.00 0.00 H new ATOM 0 HH11 ARG A 4 12.073 -15.884 1.574 1.00 0.00 H new ATOM 0 HH12 ARG A 4 12.221 -17.346 0.592 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.896 -17.321 -0.499 1.00 0.00 H new ATOM 0 HH22 ARG A 4 10.459 -18.142 -0.557 1.00 0.00 H new ATOM 83 N SER A 5 6.972 -9.618 2.432 1.00 0.00 N ATOM 84 CA SER A 5 6.290 -8.446 3.023 1.00 0.00 C ATOM 85 C SER A 5 6.406 -7.201 2.129 1.00 0.00 C ATOM 86 O SER A 5 7.243 -7.127 1.230 1.00 0.00 O ATOM 87 CB SER A 5 6.747 -8.139 4.459 1.00 0.00 C ATOM 88 OG SER A 5 8.029 -7.503 4.513 1.00 0.00 O ATOM 0 H SER A 5 6.341 -10.408 2.298 1.00 0.00 H new ATOM 0 HA SER A 5 5.237 -8.720 3.083 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.009 -7.498 4.940 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.783 -9.067 5.029 1.00 0.00 H new ATOM 0 HG SER A 5 8.614 -7.887 3.827 1.00 0.00 H new ATOM 94 N TYR A 6 5.399 -6.350 2.245 1.00 0.00 N ATOM 95 CA TYR A 6 5.388 -5.058 1.534 1.00 0.00 C ATOM 96 C TYR A 6 5.153 -3.873 2.476 1.00 0.00 C ATOM 97 O TYR A 6 4.516 -3.995 3.522 1.00 0.00 O ATOM 98 CB TYR A 6 4.355 -5.062 0.405 1.00 0.00 C ATOM 99 CG TYR A 6 4.722 -5.987 -0.758 1.00 0.00 C ATOM 100 CD1 TYR A 6 5.461 -5.470 -1.809 1.00 0.00 C ATOM 101 CD2 TYR A 6 4.234 -7.285 -0.814 1.00 0.00 C ATOM 102 CE1 TYR A 6 5.707 -6.242 -2.935 1.00 0.00 C ATOM 103 CE2 TYR A 6 4.476 -8.063 -1.939 1.00 0.00 C ATOM 104 CZ TYR A 6 5.201 -7.538 -3.005 1.00 0.00 C ATOM 105 OH TYR A 6 5.281 -8.227 -4.165 1.00 0.00 O ATOM 0 H TYR A 6 4.575 -6.520 2.821 1.00 0.00 H new ATOM 0 HA TYR A 6 6.380 -4.931 1.100 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.389 -5.365 0.809 1.00 0.00 H new ATOM 0 HB3 TYR A 6 4.238 -4.046 0.027 1.00 0.00 H new ATOM 0 HD1 TYR A 6 5.847 -4.463 -1.752 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.669 -7.688 0.013 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.287 -5.841 -3.753 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.102 -9.075 -1.987 1.00 0.00 H new ATOM 0 HH TYR A 6 4.884 -9.115 -4.046 1.00 0.00 H new ATOM 115 N THR A 7 5.757 -2.760 2.090 1.00 0.00 N ATOM 116 CA THR A 7 5.657 -1.464 2.793 1.00 0.00 C ATOM 117 C THR A 7 4.476 -0.651 2.231 1.00 0.00 C ATOM 118 O THR A 7 4.165 -0.725 1.044 1.00 0.00 O ATOM 119 CB THR A 7 7.019 -0.759 2.650 1.00 0.00 C ATOM 120 OG1 THR A 7 7.993 -1.585 3.291 1.00 0.00 O ATOM 121 CG2 THR A 7 7.098 0.650 3.245 1.00 0.00 C ATOM 0 H THR A 7 6.348 -2.718 1.260 1.00 0.00 H new ATOM 0 HA THR A 7 5.446 -1.588 3.855 1.00 0.00 H new ATOM 0 HB THR A 7 7.192 -0.626 1.582 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.876 -1.166 3.218 1.00 0.00 H new ATOM 0 HG21 THR A 7 8.098 1.055 3.090 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.367 1.293 2.756 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.886 0.606 4.313 1.00 0.00 H new ATOM 129 N CYS A 8 3.911 0.195 3.090 1.00 0.00 N ATOM 130 CA CYS A 8 2.749 1.006 2.770 1.00 0.00 C ATOM 131 C CYS A 8 3.229 2.418 2.425 1.00 0.00 C ATOM 132 O CYS A 8 2.548 3.153 1.714 1.00 0.00 O ATOM 133 CB CYS A 8 1.731 1.013 3.912 1.00 0.00 C ATOM 134 SG CYS A 8 0.048 0.726 3.252 1.00 0.00 S ATOM 0 H CYS A 8 4.256 0.335 4.040 1.00 0.00 H new ATOM 0 HA CYS A 8 2.230 0.579 1.912 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.982 0.240 4.639 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.767 1.968 4.436 1.00 0.00 H new ATOM 139 N SER A 9 4.478 2.753 2.762 1.00 0.00 N ATOM 140 CA SER A 9 5.137 4.091 2.686 1.00 0.00 C ATOM 141 C SER A 9 4.701 5.010 3.835 1.00 0.00 C ATOM 142 O SER A 9 5.497 5.227 4.743 1.00 0.00 O ATOM 143 CB SER A 9 5.095 4.821 1.331 1.00 0.00 C ATOM 144 OG SER A 9 3.866 5.518 1.079 1.00 0.00 O ATOM 0 H SER A 9 5.119 2.049 3.127 1.00 0.00 H new ATOM 0 HA SER A 9 6.192 3.843 2.799 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.919 5.533 1.288 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.259 4.095 0.534 1.00 0.00 H new ATOM 0 HG SER A 9 3.111 4.907 1.208 1.00 0.00 H new ATOM 150 N PHE A 10 3.389 5.209 3.950 1.00 0.00 N ATOM 151 CA PHE A 10 2.782 5.987 5.051 1.00 0.00 C ATOM 152 C PHE A 10 3.060 5.434 6.454 1.00 0.00 C ATOM 153 O PHE A 10 3.313 6.229 7.356 1.00 0.00 O ATOM 154 CB PHE A 10 1.272 6.049 4.901 1.00 0.00 C ATOM 155 CG PHE A 10 0.690 7.210 4.097 1.00 0.00 C ATOM 156 CD1 PHE A 10 0.783 7.238 2.710 1.00 0.00 C ATOM 157 CD2 PHE A 10 -0.174 8.079 4.752 1.00 0.00 C ATOM 158 CE1 PHE A 10 0.017 8.144 1.985 1.00 0.00 C ATOM 159 CE2 PHE A 10 -0.945 8.979 4.028 1.00 0.00 C ATOM 160 CZ PHE A 10 -0.846 9.014 2.642 1.00 0.00 C ATOM 0 H PHE A 10 2.708 4.839 3.286 1.00 0.00 H new ATOM 0 HA PHE A 10 3.249 6.968 4.968 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.942 5.120 4.437 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.836 6.079 5.899 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.448 6.558 2.198 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.246 8.054 5.829 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.093 8.172 0.908 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.619 9.649 4.540 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.439 9.717 2.076 1.00 0.00 H new ATOM 170 N CYS A 11 3.040 4.106 6.637 1.00 0.00 N ATOM 171 CA CYS A 11 3.379 3.583 7.950 1.00 0.00 C ATOM 172 C CYS A 11 4.767 2.943 7.869 1.00 0.00 C ATOM 173 O CYS A 11 5.318 2.519 8.883 1.00 0.00 O ATOM 174 CB CYS A 11 2.323 2.595 8.454 1.00 0.00 C ATOM 175 SG CYS A 11 2.157 1.203 7.276 1.00 0.00 S ATOM 0 H CYS A 11 2.804 3.412 5.927 1.00 0.00 H new ATOM 0 HA CYS A 11 3.397 4.396 8.675 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.605 2.219 9.437 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.365 3.101 8.569 1.00 0.00 H new ATOM 180 N LYS A 12 5.479 3.068 6.744 1.00 0.00 N ATOM 181 CA LYS A 12 6.735 2.318 6.469 1.00 0.00 C ATOM 182 C LYS A 12 6.858 0.884 7.048 1.00 0.00 C ATOM 183 O LYS A 12 7.905 0.246 6.960 1.00 0.00 O ATOM 184 CB LYS A 12 7.995 3.163 6.755 1.00 0.00 C ATOM 185 CG LYS A 12 8.215 3.775 8.152 1.00 0.00 C ATOM 186 CD LYS A 12 7.472 5.105 8.339 1.00 0.00 C ATOM 187 CE LYS A 12 8.165 6.061 9.320 1.00 0.00 C ATOM 188 NZ LYS A 12 8.102 5.656 10.734 1.00 0.00 N ATOM 0 H LYS A 12 5.208 3.694 5.986 1.00 0.00 H new ATOM 0 HA LYS A 12 6.661 2.135 5.397 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.861 2.538 6.536 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.004 3.983 6.037 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.882 3.067 8.911 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.282 3.934 8.311 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.375 5.597 7.371 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.462 4.901 8.695 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.212 6.157 9.032 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.715 7.049 9.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.595 6.360 11.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.108 5.592 11.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.558 4.729 10.850 1.00 0.00 H new ATOM 202 N ARG A 13 5.693 0.293 7.301 1.00 0.00 N ATOM 203 CA ARG A 13 5.540 -1.026 7.932 1.00 0.00 C ATOM 204 C ARG A 13 5.298 -2.109 6.883 1.00 0.00 C ATOM 205 O ARG A 13 4.670 -1.893 5.847 1.00 0.00 O ATOM 206 CB ARG A 13 4.393 -0.981 8.946 1.00 0.00 C ATOM 207 CG ARG A 13 4.931 -0.919 10.379 1.00 0.00 C ATOM 208 CD ARG A 13 3.961 -0.264 11.373 1.00 0.00 C ATOM 209 NE ARG A 13 2.643 -0.921 11.497 1.00 0.00 N ATOM 210 CZ ARG A 13 2.347 -2.089 12.077 1.00 0.00 C ATOM 211 NH1 ARG A 13 3.254 -2.853 12.670 1.00 0.00 N ATOM 212 NH2 ARG A 13 1.084 -2.487 12.129 1.00 0.00 N ATOM 0 H ARG A 13 4.800 0.727 7.068 1.00 0.00 H new ATOM 0 HA ARG A 13 6.464 -1.276 8.454 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.765 -0.112 8.752 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.763 -1.863 8.828 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.157 -1.930 10.717 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.870 -0.365 10.382 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.432 -0.244 12.356 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.805 0.772 11.073 1.00 0.00 H new ATOM 0 HE ARG A 13 1.856 -0.418 11.087 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.230 -2.558 12.698 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.976 -3.736 13.098 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.349 -1.904 11.729 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.847 -3.376 12.569 1.00 0.00 H new ATOM 226 N GLU A 14 5.921 -3.232 7.195 1.00 0.00 N ATOM 227 CA GLU A 14 5.946 -4.433 6.345 1.00 0.00 C ATOM 228 C GLU A 14 4.794 -5.380 6.708 1.00 0.00 C ATOM 229 O GLU A 14 4.650 -5.807 7.851 1.00 0.00 O ATOM 230 CB GLU A 14 7.292 -5.135 6.529 1.00 0.00 C ATOM 231 CG GLU A 14 8.467 -4.315 5.984 1.00 0.00 C ATOM 232 CD GLU A 14 9.798 -5.018 6.261 1.00 0.00 C ATOM 233 OE1 GLU A 14 10.191 -5.027 7.449 1.00 0.00 O ATOM 234 OE2 GLU A 14 10.437 -5.447 5.277 1.00 0.00 O ATOM 0 H GLU A 14 6.439 -3.348 8.066 1.00 0.00 H new ATOM 0 HA GLU A 14 5.820 -4.143 5.302 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.452 -5.332 7.589 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.265 -6.102 6.026 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.346 -4.167 4.911 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.470 -3.327 6.444 1.00 0.00 H new ATOM 241 N PHE A 15 3.924 -5.569 5.728 1.00 0.00 N ATOM 242 CA PHE A 15 2.775 -6.491 5.840 1.00 0.00 C ATOM 243 C PHE A 15 3.007 -7.762 5.017 1.00 0.00 C ATOM 244 O PHE A 15 3.306 -7.704 3.827 1.00 0.00 O ATOM 245 CB PHE A 15 1.489 -5.848 5.314 1.00 0.00 C ATOM 246 CG PHE A 15 0.845 -4.775 6.195 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.564 -3.694 6.697 1.00 0.00 C ATOM 248 CD2 PHE A 15 -0.459 -5.001 6.615 1.00 0.00 C ATOM 249 CE1 PHE A 15 0.994 -2.883 7.670 1.00 0.00 C ATOM 250 CE2 PHE A 15 -1.028 -4.189 7.585 1.00 0.00 C ATOM 251 CZ PHE A 15 -0.289 -3.148 8.132 1.00 0.00 C ATOM 0 H PHE A 15 3.984 -5.093 4.828 1.00 0.00 H new ATOM 0 HA PHE A 15 2.676 -6.728 6.899 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.703 -5.405 4.341 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.756 -6.638 5.150 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.559 -3.487 6.332 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.031 -5.810 6.186 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.549 -2.046 8.068 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.042 -4.366 7.914 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.713 -2.542 8.919 1.00 0.00 H new ATOM 261 N ARG A 16 2.694 -8.888 5.656 1.00 0.00 N ATOM 262 CA ARG A 16 2.639 -10.214 4.997 1.00 0.00 C ATOM 263 C ARG A 16 1.304 -10.431 4.239 1.00 0.00 C ATOM 264 O ARG A 16 0.681 -11.484 4.246 1.00 0.00 O ATOM 265 CB ARG A 16 2.964 -11.338 6.002 1.00 0.00 C ATOM 266 CG ARG A 16 1.977 -11.586 7.155 1.00 0.00 C ATOM 267 CD ARG A 16 2.014 -10.534 8.268 1.00 0.00 C ATOM 268 NE ARG A 16 1.070 -10.924 9.331 1.00 0.00 N ATOM 269 CZ ARG A 16 -0.199 -10.527 9.464 1.00 0.00 C ATOM 270 NH1 ARG A 16 -0.764 -9.646 8.648 1.00 0.00 N ATOM 271 NH2 ARG A 16 -0.928 -10.992 10.467 1.00 0.00 N ATOM 0 H ARG A 16 2.469 -8.918 6.650 1.00 0.00 H new ATOM 0 HA ARG A 16 3.413 -10.247 4.230 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.063 -12.268 5.442 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.940 -11.123 6.438 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.967 -11.628 6.748 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.186 -12.563 7.590 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.023 -10.450 8.673 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.748 -9.555 7.869 1.00 0.00 H new ATOM 0 HE ARG A 16 1.423 -11.566 10.041 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.226 -9.243 7.881 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.737 -9.372 8.788 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.520 -11.649 11.132 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.897 -10.693 10.574 1.00 0.00 H new ATOM 285 N SER A 17 0.874 -9.349 3.591 1.00 0.00 N ATOM 286 CA SER A 17 -0.448 -9.225 2.948 1.00 0.00 C ATOM 287 C SER A 17 -0.354 -8.507 1.596 1.00 0.00 C ATOM 288 O SER A 17 0.599 -7.781 1.334 1.00 0.00 O ATOM 289 CB SER A 17 -1.388 -8.429 3.855 1.00 0.00 C ATOM 290 OG SER A 17 -1.750 -9.208 4.997 1.00 0.00 O ATOM 0 H SER A 17 1.444 -8.509 3.492 1.00 0.00 H new ATOM 0 HA SER A 17 -0.830 -10.233 2.784 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.902 -7.507 4.174 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.283 -8.143 3.302 1.00 0.00 H new ATOM 0 HG SER A 17 -2.350 -8.688 5.571 1.00 0.00 H new ATOM 296 N ALA A 18 -1.376 -8.740 0.778 1.00 0.00 N ATOM 297 CA ALA A 18 -1.533 -8.060 -0.525 1.00 0.00 C ATOM 298 C ALA A 18 -2.780 -7.155 -0.535 1.00 0.00 C ATOM 299 O ALA A 18 -2.667 -5.958 -0.276 1.00 0.00 O ATOM 300 CB ALA A 18 -1.534 -9.091 -1.660 1.00 0.00 C ATOM 0 H ALA A 18 -2.123 -9.402 0.989 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.681 -7.400 -0.688 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.650 -8.580 -2.616 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.592 -9.640 -1.654 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.360 -9.787 -1.518 1.00 0.00 H new ATOM 306 N GLN A 19 -3.964 -7.767 -0.599 1.00 0.00 N ATOM 307 CA GLN A 19 -5.249 -7.033 -0.613 1.00 0.00 C ATOM 308 C GLN A 19 -5.480 -6.206 0.669 1.00 0.00 C ATOM 309 O GLN A 19 -5.860 -5.040 0.590 1.00 0.00 O ATOM 310 CB GLN A 19 -6.406 -8.010 -0.815 1.00 0.00 C ATOM 311 CG GLN A 19 -7.561 -7.304 -1.529 1.00 0.00 C ATOM 312 CD GLN A 19 -8.914 -7.731 -0.964 1.00 0.00 C ATOM 313 OE1 GLN A 19 -9.468 -8.772 -1.280 1.00 0.00 O ATOM 314 NE2 GLN A 19 -9.438 -6.933 -0.060 1.00 0.00 N ATOM 0 H GLN A 19 -4.069 -8.781 -0.643 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.204 -6.329 -1.444 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -6.073 -8.866 -1.401 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.742 -8.394 0.148 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -7.447 -6.225 -1.427 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.523 -7.529 -2.595 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.962 -6.067 0.193 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -10.320 -7.180 0.389 1.00 0.00 H new ATOM 323 N ALA A 20 -5.141 -6.798 1.817 1.00 0.00 N ATOM 324 CA ALA A 20 -5.169 -6.102 3.119 1.00 0.00 C ATOM 325 C ALA A 20 -4.269 -4.854 3.154 1.00 0.00 C ATOM 326 O ALA A 20 -4.737 -3.813 3.589 1.00 0.00 O ATOM 327 CB ALA A 20 -4.795 -7.060 4.251 1.00 0.00 C ATOM 0 H ALA A 20 -4.839 -7.770 1.877 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.193 -5.756 3.262 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.822 -6.528 5.202 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.505 -7.886 4.278 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.791 -7.450 4.081 1.00 0.00 H new ATOM 333 N LEU A 21 -3.120 -4.909 2.480 1.00 0.00 N ATOM 334 CA LEU A 21 -2.163 -3.784 2.404 1.00 0.00 C ATOM 335 C LEU A 21 -2.646 -2.671 1.454 1.00 0.00 C ATOM 336 O LEU A 21 -2.638 -1.506 1.840 1.00 0.00 O ATOM 337 CB LEU A 21 -0.799 -4.317 1.965 1.00 0.00 C ATOM 338 CG LEU A 21 0.365 -3.370 2.278 1.00 0.00 C ATOM 339 CD1 LEU A 21 1.626 -4.214 2.271 1.00 0.00 C ATOM 340 CD2 LEU A 21 0.561 -2.263 1.238 1.00 0.00 C ATOM 0 H LEU A 21 -2.817 -5.736 1.966 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.084 -3.334 3.394 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.618 -5.274 2.455 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.822 -4.507 0.892 1.00 0.00 H new ATOM 0 HG LEU A 21 0.151 -2.886 3.231 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.487 -3.583 2.490 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.546 -4.994 3.028 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.752 -4.672 1.290 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.403 -1.635 1.530 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.762 -2.710 0.264 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.342 -1.655 1.179 1.00 0.00 H new ATOM 352 N GLY A 22 -3.072 -3.058 0.240 1.00 0.00 N ATOM 353 CA GLY A 22 -3.669 -2.117 -0.739 1.00 0.00 C ATOM 354 C GLY A 22 -4.833 -1.321 -0.119 1.00 0.00 C ATOM 355 O GLY A 22 -4.792 -0.094 -0.051 1.00 0.00 O ATOM 0 H GLY A 22 -3.016 -4.020 -0.094 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.904 -1.427 -1.095 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.027 -2.671 -1.606 1.00 0.00 H new ATOM 359 N GLY A 23 -5.720 -2.081 0.537 1.00 0.00 N ATOM 360 CA GLY A 23 -6.815 -1.514 1.352 1.00 0.00 C ATOM 361 C GLY A 23 -6.316 -0.678 2.544 1.00 0.00 C ATOM 362 O GLY A 23 -6.872 0.383 2.825 1.00 0.00 O ATOM 0 H GLY A 23 -5.704 -3.101 0.521 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.445 -0.890 0.718 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.441 -2.326 1.723 1.00 0.00 H new ATOM 366 N HIS A 24 -5.202 -1.100 3.150 1.00 0.00 N ATOM 367 CA HIS A 24 -4.713 -0.488 4.374 1.00 0.00 C ATOM 368 C HIS A 24 -4.137 0.895 4.063 1.00 0.00 C ATOM 369 O HIS A 24 -4.194 1.797 4.898 1.00 0.00 O ATOM 370 CB HIS A 24 -3.708 -1.404 5.076 1.00 0.00 C ATOM 371 CG HIS A 24 -2.882 -0.712 6.134 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.805 -1.164 7.440 1.00 0.00 N ATOM 373 CD2 HIS A 24 -2.097 0.401 6.066 1.00 0.00 C ATOM 374 CE1 HIS A 24 -2.009 -0.352 8.118 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.571 0.618 7.265 1.00 0.00 N ATOM 0 H HIS A 24 -4.625 -1.867 2.805 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.540 -0.350 5.071 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.246 -2.233 5.535 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.039 -1.832 4.330 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.281 -1.984 7.816 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -1.931 1.004 5.185 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.752 -0.442 9.163 1.00 0.00 H new ATOM 383 N MET A 25 -3.503 1.001 2.894 1.00 0.00 N ATOM 384 CA MET A 25 -3.007 2.263 2.312 1.00 0.00 C ATOM 385 C MET A 25 -4.151 3.248 2.023 1.00 0.00 C ATOM 386 O MET A 25 -4.091 4.407 2.424 1.00 0.00 O ATOM 387 CB MET A 25 -2.234 1.918 1.037 1.00 0.00 C ATOM 388 CG MET A 25 -1.223 3.000 0.655 1.00 0.00 C ATOM 389 SD MET A 25 0.101 2.323 -0.409 1.00 0.00 S ATOM 390 CE MET A 25 0.922 3.830 -0.878 1.00 0.00 C ATOM 0 H MET A 25 -3.312 0.191 2.304 1.00 0.00 H new ATOM 0 HA MET A 25 -2.352 2.764 3.025 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.713 0.971 1.177 1.00 0.00 H new ATOM 0 HB3 MET A 25 -2.937 1.776 0.216 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.733 3.810 0.134 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.785 3.427 1.557 1.00 0.00 H new ATOM 0 HE1 MET A 25 0.986 3.886 -1.965 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.358 4.684 -0.503 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.926 3.844 -0.454 1.00 0.00 H new ATOM 400 N ASN A 26 -5.248 2.724 1.477 1.00 0.00 N ATOM 401 CA ASN A 26 -6.478 3.506 1.234 1.00 0.00 C ATOM 402 C ASN A 26 -7.118 4.031 2.536 1.00 0.00 C ATOM 403 O ASN A 26 -7.682 5.123 2.550 1.00 0.00 O ATOM 404 CB ASN A 26 -7.471 2.646 0.447 1.00 0.00 C ATOM 405 CG ASN A 26 -8.563 3.496 -0.210 1.00 0.00 C ATOM 406 OD1 ASN A 26 -8.420 3.993 -1.315 1.00 0.00 O ATOM 407 ND2 ASN A 26 -9.673 3.685 0.469 1.00 0.00 N ATOM 0 H ASN A 26 -5.318 1.748 1.188 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.207 4.388 0.653 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -6.937 2.084 -0.319 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -7.930 1.917 1.115 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -10.423 4.251 0.073 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -9.784 3.266 1.392 1.00 0.00 H new ATOM 414 N VAL A 27 -7.050 3.236 3.608 1.00 0.00 N ATOM 415 CA VAL A 27 -7.548 3.657 4.937 1.00 0.00 C ATOM 416 C VAL A 27 -6.764 4.833 5.567 1.00 0.00 C ATOM 417 O VAL A 27 -7.221 5.396 6.559 1.00 0.00 O ATOM 418 CB VAL A 27 -7.751 2.440 5.871 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.551 2.047 6.743 1.00 0.00 C ATOM 420 CG2 VAL A 27 -9.000 2.636 6.732 1.00 0.00 C ATOM 0 H VAL A 27 -6.656 2.295 3.589 1.00 0.00 H new ATOM 0 HA VAL A 27 -8.537 4.089 4.780 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.875 1.595 5.194 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.812 1.183 7.354 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.704 1.797 6.105 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.283 2.881 7.391 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.131 1.773 7.384 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.887 3.535 7.338 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.873 2.740 6.088 1.00 0.00 H new ATOM 430 N HIS A 28 -5.571 5.134 5.038 1.00 0.00 N ATOM 431 CA HIS A 28 -4.743 6.228 5.520 1.00 0.00 C ATOM 432 C HIS A 28 -5.506 7.547 5.384 1.00 0.00 C ATOM 433 O HIS A 28 -5.911 8.139 6.384 1.00 0.00 O ATOM 434 CB HIS A 28 -3.394 6.246 4.799 1.00 0.00 C ATOM 435 CG HIS A 28 -2.474 5.115 5.190 1.00 0.00 C ATOM 436 ND1 HIS A 28 -2.519 4.504 6.432 1.00 0.00 N ATOM 437 CD2 HIS A 28 -1.484 4.489 4.490 1.00 0.00 C ATOM 438 CE1 HIS A 28 -1.595 3.557 6.467 1.00 0.00 C ATOM 439 NE2 HIS A 28 -0.952 3.549 5.263 1.00 0.00 N ATOM 0 H HIS A 28 -5.158 4.618 4.261 1.00 0.00 H new ATOM 0 HA HIS A 28 -4.522 6.084 6.578 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -3.568 6.204 3.724 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.896 7.194 5.005 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -1.184 4.719 3.478 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.386 2.905 7.302 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -0.189 2.925 5.000 1.00 0.00 H new ATOM 447 N ARG A 29 -5.591 8.059 4.162 1.00 0.00 N ATOM 448 CA ARG A 29 -6.361 9.276 3.846 1.00 0.00 C ATOM 449 C ARG A 29 -6.350 9.450 2.330 1.00 0.00 C ATOM 450 O ARG A 29 -5.298 9.423 1.694 1.00 0.00 O ATOM 451 CB ARG A 29 -5.770 10.533 4.501 1.00 0.00 C ATOM 452 CG ARG A 29 -6.825 11.640 4.601 1.00 0.00 C ATOM 453 CD ARG A 29 -6.429 12.903 3.828 1.00 0.00 C ATOM 454 NE ARG A 29 -5.243 13.552 4.420 1.00 0.00 N ATOM 455 CZ ARG A 29 -5.183 14.252 5.558 1.00 0.00 C ATOM 456 NH1 ARG A 29 -6.230 14.421 6.356 1.00 0.00 N ATOM 457 NH2 ARG A 29 -4.027 14.769 5.945 1.00 0.00 N ATOM 0 H ARG A 29 -5.129 7.646 3.352 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.372 9.158 4.236 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -5.396 10.289 5.496 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.919 10.886 3.919 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.775 11.267 4.218 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.981 11.894 5.649 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -6.223 12.645 2.789 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.264 13.604 3.823 1.00 0.00 H new ATOM 0 HE ARG A 29 -4.370 13.456 3.902 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -7.130 14.008 6.111 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.135 14.964 7.214 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.191 14.632 5.377 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.972 15.304 6.812 1.00 0.00 H new ATOM 471 N ARG A 30 -7.568 9.630 1.831 1.00 0.00 N ATOM 472 CA ARG A 30 -7.903 9.797 0.403 1.00 0.00 C ATOM 473 C ARG A 30 -7.609 8.529 -0.425 1.00 0.00 C ATOM 474 O ARG A 30 -6.640 7.802 -0.220 1.00 0.00 O ATOM 475 CB ARG A 30 -7.178 11.018 -0.180 1.00 0.00 C ATOM 476 CG ARG A 30 -7.898 11.520 -1.428 1.00 0.00 C ATOM 477 CD ARG A 30 -7.059 12.520 -2.214 1.00 0.00 C ATOM 478 NE ARG A 30 -7.859 12.852 -3.401 1.00 0.00 N ATOM 479 CZ ARG A 30 -7.425 13.339 -4.562 1.00 0.00 C ATOM 480 NH1 ARG A 30 -6.139 13.532 -4.822 1.00 0.00 N ATOM 481 NH2 ARG A 30 -8.306 13.570 -5.522 1.00 0.00 N ATOM 0 H ARG A 30 -8.393 9.667 2.430 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.978 9.966 0.342 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.133 11.812 0.565 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.150 10.754 -0.427 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.145 10.673 -2.068 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.840 11.986 -1.139 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.849 13.410 -1.620 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.097 12.091 -2.496 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.863 12.691 -3.327 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.437 13.305 -4.118 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.852 13.908 -5.726 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.295 13.375 -5.364 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.996 13.943 -6.419 1.00 0.00 H new ATOM 495 N ASP A 31 -8.444 8.359 -1.441 1.00 0.00 N ATOM 496 CA ASP A 31 -8.380 7.217 -2.370 1.00 0.00 C ATOM 497 C ASP A 31 -7.791 7.633 -3.724 1.00 0.00 C ATOM 498 O ASP A 31 -8.470 8.234 -4.554 1.00 0.00 O ATOM 499 CB ASP A 31 -9.753 6.541 -2.532 1.00 0.00 C ATOM 500 CG ASP A 31 -10.980 7.449 -2.722 1.00 0.00 C ATOM 501 OD1 ASP A 31 -10.813 8.647 -3.040 1.00 0.00 O ATOM 502 OD2 ASP A 31 -12.080 6.947 -2.398 1.00 0.00 O ATOM 0 H ASP A 31 -9.197 9.013 -1.654 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.708 6.478 -1.935 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -9.697 5.870 -3.389 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.927 5.921 -1.652 1.00 0.00 H new ATOM 507 N ARG A 32 -6.478 7.449 -3.833 1.00 0.00 N ATOM 508 CA ARG A 32 -5.747 7.706 -5.094 1.00 0.00 C ATOM 509 C ARG A 32 -6.278 6.838 -6.247 1.00 0.00 C ATOM 510 O ARG A 32 -6.753 5.722 -6.040 1.00 0.00 O ATOM 511 CB ARG A 32 -4.237 7.488 -4.942 1.00 0.00 C ATOM 512 CG ARG A 32 -3.581 8.580 -4.091 1.00 0.00 C ATOM 513 CD ARG A 32 -2.059 8.630 -4.273 1.00 0.00 C ATOM 514 NE ARG A 32 -1.395 7.418 -3.758 1.00 0.00 N ATOM 515 CZ ARG A 32 -0.085 7.158 -3.790 1.00 0.00 C ATOM 516 NH1 ARG A 32 0.798 7.982 -4.338 1.00 0.00 N ATOM 517 NH2 ARG A 32 0.371 6.029 -3.273 1.00 0.00 N ATOM 0 H ARG A 32 -5.888 7.122 -3.068 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.921 8.755 -5.334 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.056 6.515 -4.485 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.773 7.469 -5.928 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.007 9.548 -4.355 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.813 8.406 -3.040 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.825 8.748 -5.331 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.662 9.506 -3.759 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.995 6.709 -3.336 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.486 8.857 -4.759 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.789 7.741 -4.339 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.277 5.362 -2.853 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.370 5.825 -3.295 1.00 0.00 H new ATOM 531 N ALA A 33 -6.215 7.407 -7.448 1.00 0.00 N ATOM 532 CA ALA A 33 -6.679 6.752 -8.689 1.00 0.00 C ATOM 533 C ALA A 33 -6.045 5.364 -8.887 1.00 0.00 C ATOM 534 O ALA A 33 -4.828 5.192 -8.810 1.00 0.00 O ATOM 535 CB ALA A 33 -6.358 7.650 -9.887 1.00 0.00 C ATOM 0 H ALA A 33 -5.839 8.343 -7.599 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.756 6.605 -8.607 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -6.699 7.169 -10.804 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -6.864 8.608 -9.770 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -5.282 7.813 -9.942 1.00 0.00 H new ATOM 541 N ARG A 34 -6.908 4.413 -9.221 1.00 0.00 N ATOM 542 CA ARG A 34 -6.517 3.004 -9.401 1.00 0.00 C ATOM 543 C ARG A 34 -6.649 2.628 -10.882 1.00 0.00 C ATOM 544 O ARG A 34 -7.710 2.782 -11.482 1.00 0.00 O ATOM 545 CB ARG A 34 -7.381 2.122 -8.490 1.00 0.00 C ATOM 546 CG ARG A 34 -6.890 0.669 -8.441 1.00 0.00 C ATOM 547 CD ARG A 34 -7.794 -0.288 -9.229 1.00 0.00 C ATOM 548 NE ARG A 34 -9.087 -0.485 -8.544 1.00 0.00 N ATOM 549 CZ ARG A 34 -9.317 -1.214 -7.445 1.00 0.00 C ATOM 550 NH1 ARG A 34 -8.370 -1.932 -6.855 1.00 0.00 N ATOM 551 NH2 ARG A 34 -10.536 -1.264 -6.930 1.00 0.00 N ATOM 0 H ARG A 34 -7.901 4.588 -9.377 1.00 0.00 H new ATOM 0 HA ARG A 34 -5.476 2.849 -9.117 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -7.381 2.536 -7.482 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -8.412 2.142 -8.842 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -5.877 0.618 -8.841 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -6.839 0.342 -7.403 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.966 0.110 -10.229 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -7.293 -1.249 -9.350 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.894 -0.014 -8.953 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -7.425 -1.942 -7.238 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -8.587 -2.474 -6.019 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -11.297 -0.748 -7.371 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -10.714 -1.819 -6.093 1.00 0.00 H new ATOM 565 N LEU A 35 -5.495 2.263 -11.437 1.00 0.00 N ATOM 566 CA LEU A 35 -5.292 1.918 -12.863 1.00 0.00 C ATOM 567 C LEU A 35 -5.637 3.074 -13.821 1.00 0.00 C ATOM 568 O LEU A 35 -6.721 3.166 -14.394 1.00 0.00 O ATOM 569 CB LEU A 35 -6.040 0.624 -13.226 1.00 0.00 C ATOM 570 CG LEU A 35 -5.096 -0.527 -13.592 1.00 0.00 C ATOM 571 CD1 LEU A 35 -5.870 -1.845 -13.567 1.00 0.00 C ATOM 572 CD2 LEU A 35 -4.492 -0.322 -14.986 1.00 0.00 C ATOM 0 H LEU A 35 -4.635 2.193 -10.893 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.225 1.739 -12.995 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -6.664 0.322 -12.384 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -6.709 0.820 -14.064 1.00 0.00 H new ATOM 0 HG LEU A 35 -4.285 -0.552 -12.864 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -5.201 -2.665 -13.827 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -6.275 -2.010 -12.569 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -6.687 -1.801 -14.287 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -3.826 -1.153 -15.220 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -5.291 -0.278 -15.726 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -3.928 0.611 -15.005 1.00 0.00 H new ATOM 584 N ARG A 36 -4.631 3.920 -14.015 1.00 0.00 N ATOM 585 CA ARG A 36 -4.727 5.116 -14.878 1.00 0.00 C ATOM 586 C ARG A 36 -3.714 5.067 -16.036 1.00 0.00 C ATOM 587 O ARG A 36 -2.681 4.405 -15.945 1.00 0.00 O ATOM 588 CB ARG A 36 -4.549 6.404 -14.055 1.00 0.00 C ATOM 589 CG ARG A 36 -3.155 6.578 -13.438 1.00 0.00 C ATOM 590 CD ARG A 36 -2.668 8.012 -13.651 1.00 0.00 C ATOM 591 NE ARG A 36 -1.252 8.123 -13.258 1.00 0.00 N ATOM 592 CZ ARG A 36 -0.436 9.149 -13.516 1.00 0.00 C ATOM 593 NH1 ARG A 36 -0.801 10.178 -14.270 1.00 0.00 N ATOM 594 NH2 ARG A 36 0.816 9.117 -13.086 1.00 0.00 N ATOM 0 H ARG A 36 -3.716 3.804 -13.580 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.726 5.121 -15.314 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.758 7.261 -14.695 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.290 6.415 -13.256 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.188 6.350 -12.373 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.456 5.876 -13.893 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.788 8.295 -14.697 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.273 8.702 -13.063 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.856 7.340 -12.738 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.736 10.206 -14.677 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.147 10.941 -14.442 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.154 8.311 -12.560 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.442 9.898 -13.281 1.00 0.00 H new ATOM 608 N LEU A 37 -4.022 5.819 -17.088 1.00 0.00 N ATOM 609 CA LEU A 37 -3.119 5.989 -18.251 1.00 0.00 C ATOM 610 C LEU A 37 -2.275 7.276 -18.203 1.00 0.00 C ATOM 611 O LEU A 37 -2.832 8.314 -17.728 1.00 0.00 O ATOM 612 CB LEU A 37 -3.921 5.955 -19.557 1.00 0.00 C ATOM 613 CG LEU A 37 -3.759 4.640 -20.329 1.00 0.00 C ATOM 614 CD1 LEU A 37 -4.496 3.474 -19.661 1.00 0.00 C ATOM 615 CD2 LEU A 37 -4.225 4.829 -21.773 1.00 0.00 C ATOM 0 H LEU A 37 -4.900 6.332 -17.171 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.420 5.153 -18.208 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.976 6.110 -19.332 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.606 6.783 -20.192 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.701 4.378 -20.323 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.349 2.567 -20.247 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.103 3.324 -18.655 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -5.561 3.701 -19.604 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.108 3.893 -22.318 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -5.274 5.125 -21.781 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.625 5.604 -22.250 1.00 0.00 H new HETATM 627 N NH2 A 38 -1.836 6.301 -17.458 1.00 0.00 N TER 630 NH2 A 38 HETATM 631 CD CD A 39 -0.206 1.231 6.025 1.00 0.35 CD