USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 133 hydrogens (6 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 4 HCS H2 : A 4 HCS N : A 3 ILE C :(H bumps) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0886 USER MOD Single : A 5 HIS : no HD1:sc= -0.0768 X(o=-0.077,f=-0.35) USER MOD Single : A 7 HIS : no HD1:sc= -1.29 K(o=-1.3,f=-0.1) USER MOD Single : A 15 TYR OH : rot 100:sc= 0.00142 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -1.576 -1.534 -8.135 1.00 0.00 N ATOM 2 CA PRO A 1 -0.214 -2.015 -7.833 1.00 0.00 C ATOM 3 C PRO A 1 -0.239 -3.484 -7.420 1.00 0.00 C ATOM 4 O PRO A 1 0.164 -4.361 -8.183 1.00 0.00 O ATOM 5 CB PRO A 1 0.375 -1.167 -6.715 1.00 0.00 C ATOM 6 CG PRO A 1 -0.682 -0.152 -6.437 1.00 0.00 C ATOM 7 CD PRO A 1 -1.979 -0.711 -6.979 1.00 0.00 C ATOM 0 H2 PRO A 1 -2.218 -2.315 -8.269 1.00 0.00 H new ATOM 0 H3 PRO A 1 -1.588 -0.987 -8.996 1.00 0.00 H new ATOM 0 HA PRO A 1 0.403 -1.926 -8.727 1.00 0.00 H new ATOM 0 HB2 PRO A 1 0.594 -1.767 -5.832 1.00 0.00 H new ATOM 0 HB3 PRO A 1 1.310 -0.697 -7.021 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -0.761 0.040 -5.367 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -0.441 0.798 -6.915 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -2.497 -1.308 -6.229 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -2.660 0.086 -7.278 1.00 0.00 H new ATOM 17 N SER A 2 -0.737 -3.748 -6.216 1.00 0.00 N ATOM 18 CA SER A 2 -0.769 -5.098 -5.678 1.00 0.00 C ATOM 19 C SER A 2 -1.822 -5.218 -4.579 1.00 0.00 C ATOM 20 O SER A 2 -2.719 -6.057 -4.654 1.00 0.00 O ATOM 21 CB SER A 2 0.612 -5.460 -5.128 1.00 0.00 C ATOM 22 OG SER A 2 1.071 -4.462 -4.224 1.00 0.00 O ATOM 0 H SER A 2 -1.125 -3.039 -5.594 1.00 0.00 H new ATOM 0 HA SER A 2 -1.034 -5.790 -6.478 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.566 -6.424 -4.621 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.320 -5.566 -5.950 1.00 0.00 H new ATOM 0 HG SER A 2 1.955 -4.712 -3.882 1.00 0.00 H new ATOM 28 N ILE A 3 -1.700 -4.351 -3.573 1.00 0.00 N ATOM 29 CA ILE A 3 -2.549 -4.379 -2.386 1.00 0.00 C ATOM 30 C ILE A 3 -2.338 -5.681 -1.626 1.00 0.00 C ATOM 31 O ILE A 3 -3.110 -6.633 -1.746 1.00 0.00 O ATOM 32 CB ILE A 3 -4.053 -4.205 -2.698 1.00 0.00 C ATOM 33 CG1 ILE A 3 -4.287 -3.004 -3.627 1.00 0.00 C ATOM 34 CG2 ILE A 3 -4.841 -4.032 -1.401 1.00 0.00 C ATOM 35 CD1 ILE A 3 -5.732 -2.846 -4.055 1.00 0.00 C ATOM 0 H ILE A 3 -1.004 -3.605 -3.561 1.00 0.00 H new ATOM 0 HA ILE A 3 -2.251 -3.525 -1.777 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.402 -5.102 -3.210 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.964 -2.094 -3.121 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.663 -3.113 -4.514 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.899 -3.910 -1.632 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.706 -4.912 -0.773 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.481 -3.150 -0.872 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.825 -1.979 -4.709 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.053 -3.740 -4.590 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.359 -2.705 -3.175 1.00 0.00 H new HETATM 47 N HCS A 4 -1.260 -5.716 -0.870 1.00 0.00 N HETATM 48 CA HCS A 4 -0.926 -6.881 -0.072 1.00 0.00 C HETATM 49 CB HCS A 4 0.535 -6.810 0.379 1.00 0.00 C HETATM 50 CG HCS A 4 1.512 -6.626 -0.771 1.00 0.00 C HETATM 51 SD HCS A 4 3.265 -6.679 -0.285 1.00 0.00 S HETATM 52 C HCS A 4 -1.854 -6.948 1.129 1.00 0.00 C HETATM 53 O HCS A 4 -2.442 -7.985 1.423 1.00 0.00 O HETATM 0 HG3 HCS A 4 1.330 -7.403 -1.514 1.00 0.00 H new HETATM 0 HG2 HCS A 4 1.310 -5.670 -1.254 1.00 0.00 H new HETATM 0 HCA HCS A 4 -1.053 -7.783 -0.671 1.00 0.00 H new HETATM 0 HB3 HCS A 4 0.651 -5.984 1.081 1.00 0.00 H new HETATM 0 HB2 HCS A 4 0.786 -7.724 0.917 1.00 0.00 H new HETATM 0 H HCS A 4 -0.554 -5.003 -1.052 1.00 0.00 H new ATOM 60 N HIS A 5 -1.988 -5.799 1.788 1.00 0.00 N ATOM 61 CA HIS A 5 -2.862 -5.625 2.950 1.00 0.00 C ATOM 62 C HIS A 5 -2.631 -4.233 3.517 1.00 0.00 C ATOM 63 O HIS A 5 -2.443 -4.038 4.716 1.00 0.00 O ATOM 64 CB HIS A 5 -2.631 -6.709 4.016 1.00 0.00 C ATOM 65 CG HIS A 5 -1.254 -6.757 4.606 1.00 0.00 C ATOM 66 ND1 HIS A 5 -0.960 -6.297 5.868 1.00 0.00 N ATOM 67 CD2 HIS A 5 -0.099 -7.248 4.108 1.00 0.00 C ATOM 68 CE1 HIS A 5 0.314 -6.504 6.122 1.00 0.00 C ATOM 69 NE2 HIS A 5 0.864 -7.082 5.070 1.00 0.00 N ATOM 0 H HIS A 5 -1.486 -4.950 1.528 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.900 -5.731 2.635 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -3.347 -6.557 4.823 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -2.851 -7.681 3.573 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.041 -7.690 3.132 1.00 0.00 H new ATOM 0 HE1 HIS A 5 0.825 -6.245 7.038 1.00 0.00 H new ATOM 0 HE2 HIS A 5 1.842 -7.359 4.987 1.00 0.00 H new ATOM 78 N VAL A 6 -2.655 -3.265 2.619 1.00 0.00 N ATOM 79 CA VAL A 6 -2.259 -1.905 2.939 1.00 0.00 C ATOM 80 C VAL A 6 -3.481 -1.041 3.247 1.00 0.00 C ATOM 81 O VAL A 6 -4.617 -1.506 3.154 1.00 0.00 O ATOM 82 CB VAL A 6 -1.471 -1.260 1.777 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.246 -0.535 2.304 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.070 -2.292 0.732 1.00 0.00 C ATOM 0 H VAL A 6 -2.948 -3.398 1.651 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.617 -1.958 3.818 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.127 -0.537 1.293 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.297 -0.087 1.472 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.556 0.246 2.998 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.402 -1.243 2.821 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.518 -1.802 -0.070 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.441 -3.052 1.194 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.964 -2.761 0.322 1.00 0.00 H new ATOM 94 N HIS A 7 -3.238 0.207 3.626 1.00 0.00 N ATOM 95 CA HIS A 7 -4.308 1.158 3.902 1.00 0.00 C ATOM 96 C HIS A 7 -5.023 1.573 2.610 1.00 0.00 C ATOM 97 O HIS A 7 -6.181 1.229 2.400 1.00 0.00 O ATOM 98 CB HIS A 7 -3.739 2.383 4.626 1.00 0.00 C ATOM 99 CG HIS A 7 -4.734 3.479 4.871 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.741 3.395 5.804 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.874 4.683 4.276 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.463 4.499 5.769 1.00 0.00 C ATOM 103 NE2 HIS A 7 -5.954 5.297 4.851 1.00 0.00 N ATOM 0 H HIS A 7 -2.300 0.587 3.750 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.044 0.677 4.546 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.326 2.064 5.583 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.912 2.784 4.040 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.250 5.087 3.492 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.323 4.712 6.386 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.308 6.222 4.608 1.00 0.00 H new ATOM 112 N ARG A 8 -4.331 2.317 1.747 1.00 0.00 N ATOM 113 CA ARG A 8 -4.934 2.799 0.507 1.00 0.00 C ATOM 114 C ARG A 8 -5.055 1.674 -0.516 1.00 0.00 C ATOM 115 O ARG A 8 -4.269 0.728 -0.504 1.00 0.00 O ATOM 116 CB ARG A 8 -4.115 3.946 -0.091 1.00 0.00 C ATOM 117 CG ARG A 8 -3.756 5.013 0.912 1.00 0.00 C ATOM 118 CD ARG A 8 -3.664 6.390 0.281 1.00 0.00 C ATOM 119 NE ARG A 8 -3.040 6.373 -1.039 1.00 0.00 N ATOM 120 CZ ARG A 8 -1.992 7.124 -1.382 1.00 0.00 C ATOM 121 NH1 ARG A 8 -1.405 7.910 -0.486 1.00 0.00 N ATOM 122 NH2 ARG A 8 -1.541 7.093 -2.627 1.00 0.00 N ATOM 0 H ARG A 8 -3.360 2.597 1.883 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.931 3.165 0.751 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.200 3.542 -0.523 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.680 4.399 -0.906 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.503 5.029 1.705 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.802 4.765 1.377 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.665 6.813 0.198 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.094 7.047 0.938 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.430 5.747 -1.744 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.755 7.942 0.471 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.604 8.481 -0.756 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.995 6.497 -3.319 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.740 7.666 -2.894 1.00 0.00 H new ATOM 136 N PRO A 9 -6.046 1.763 -1.414 1.00 0.00 N ATOM 137 CA PRO A 9 -6.256 0.774 -2.460 1.00 0.00 C ATOM 138 C PRO A 9 -5.500 1.120 -3.743 1.00 0.00 C ATOM 139 O PRO A 9 -5.484 0.346 -4.702 1.00 0.00 O ATOM 140 CB PRO A 9 -7.767 0.847 -2.676 1.00 0.00 C ATOM 141 CG PRO A 9 -8.147 2.261 -2.354 1.00 0.00 C ATOM 142 CD PRO A 9 -7.057 2.833 -1.476 1.00 0.00 C ATOM 0 HA PRO A 9 -5.892 -0.217 -2.188 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.030 0.594 -3.703 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.291 0.142 -2.030 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.252 2.848 -3.267 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.109 2.293 -1.842 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.643 3.748 -1.900 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.434 3.083 -0.484 1.00 0.00 H new ATOM 150 N ASP A 10 -4.871 2.292 -3.749 1.00 0.00 N ATOM 151 CA ASP A 10 -4.171 2.790 -4.925 1.00 0.00 C ATOM 152 C ASP A 10 -2.660 2.670 -4.774 1.00 0.00 C ATOM 153 O ASP A 10 -1.926 2.721 -5.763 1.00 0.00 O ATOM 154 CB ASP A 10 -4.537 4.255 -5.169 1.00 0.00 C ATOM 155 CG ASP A 10 -3.969 5.183 -4.113 1.00 0.00 C ATOM 156 OD1 ASP A 10 -4.439 5.134 -2.960 1.00 0.00 O ATOM 157 OD2 ASP A 10 -3.050 5.965 -4.434 1.00 0.00 O ATOM 0 H ASP A 10 -4.833 2.918 -2.944 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.480 2.180 -5.774 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.170 4.559 -6.149 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.622 4.356 -5.190 1.00 0.00 H new ATOM 162 N TRP A 11 -2.191 2.517 -3.543 1.00 0.00 N ATOM 163 CA TRP A 11 -0.759 2.480 -3.287 1.00 0.00 C ATOM 164 C TRP A 11 -0.279 1.039 -3.014 1.00 0.00 C ATOM 165 O TRP A 11 -1.089 0.146 -2.765 1.00 0.00 O ATOM 166 CB TRP A 11 -0.407 3.468 -2.148 1.00 0.00 C ATOM 167 CG TRP A 11 -0.730 3.041 -0.744 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.365 1.907 -0.333 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.436 3.786 0.444 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.461 1.891 1.031 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.898 3.031 1.534 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.181 5.013 0.691 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.763 3.462 2.851 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.313 5.442 1.997 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.156 4.666 3.062 1.00 0.00 C ATOM 0 H TRP A 11 -2.776 2.417 -2.713 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.221 2.806 -4.177 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.662 3.677 -2.200 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.925 4.407 -2.343 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.738 1.134 -0.989 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.885 1.147 1.585 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.549 5.617 -0.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.125 2.866 3.675 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.786 6.392 2.199 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.035 5.027 4.073 1.00 0.00 H new ATOM 186 N PRO A 12 1.042 0.784 -3.104 1.00 0.00 N ATOM 187 CA PRO A 12 1.616 -0.548 -2.864 1.00 0.00 C ATOM 188 C PRO A 12 1.754 -0.871 -1.378 1.00 0.00 C ATOM 189 O PRO A 12 1.204 -0.176 -0.532 1.00 0.00 O ATOM 190 CB PRO A 12 2.995 -0.438 -3.505 1.00 0.00 C ATOM 191 CG PRO A 12 3.364 0.992 -3.328 1.00 0.00 C ATOM 192 CD PRO A 12 2.083 1.768 -3.454 1.00 0.00 C ATOM 0 HA PRO A 12 0.989 -1.343 -3.268 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.714 -1.098 -3.020 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.968 -0.715 -4.559 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.827 1.158 -2.355 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.086 1.305 -4.082 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.066 2.625 -2.781 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.946 2.153 -4.464 1.00 0.00 H new ATOM 200 N CYS A 13 2.510 -1.918 -1.062 1.00 0.00 N ATOM 201 CA CYS A 13 2.718 -2.311 0.329 1.00 0.00 C ATOM 202 C CYS A 13 4.070 -1.819 0.828 1.00 0.00 C ATOM 203 O CYS A 13 4.573 -2.281 1.850 1.00 0.00 O ATOM 204 CB CYS A 13 2.624 -3.830 0.479 1.00 0.00 C ATOM 205 SG CYS A 13 3.854 -4.750 -0.501 1.00 0.00 S ATOM 0 H CYS A 13 2.986 -2.507 -1.745 1.00 0.00 H new ATOM 0 HA CYS A 13 1.935 -1.852 0.932 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.746 -4.089 1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.625 -4.153 0.185 1.00 0.00 H new ATOM 210 N TRP A 14 4.647 -0.865 0.110 1.00 0.00 N ATOM 211 CA TRP A 14 5.964 -0.340 0.456 1.00 0.00 C ATOM 212 C TRP A 14 6.022 1.173 0.280 1.00 0.00 C ATOM 213 O TRP A 14 6.420 1.883 1.197 1.00 0.00 O ATOM 214 CB TRP A 14 7.054 -1.027 -0.377 1.00 0.00 C ATOM 215 CG TRP A 14 6.731 -1.116 -1.835 1.00 0.00 C ATOM 216 CD1 TRP A 14 6.019 -2.100 -2.448 1.00 0.00 C ATOM 217 CD2 TRP A 14 7.102 -0.190 -2.863 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.924 -1.845 -3.790 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.576 -0.678 -4.069 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.820 1.005 -2.877 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.750 -0.014 -5.277 1.00 0.00 C ATOM 222 CZ3 TRP A 14 7.990 1.666 -4.072 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.452 1.156 -5.258 1.00 0.00 C ATOM 0 H TRP A 14 4.226 -0.438 -0.715 1.00 0.00 H new ATOM 0 HA TRP A 14 6.145 -0.558 1.509 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.990 -0.482 -0.254 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.217 -2.032 0.012 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.591 -2.957 -1.949 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.444 -2.432 -4.472 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.236 1.406 -1.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.345 -0.409 -6.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.547 2.591 -4.094 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.595 1.700 -6.180 1.00 0.00 H new ATOM 234 N TYR A 15 5.601 1.642 -0.906 1.00 0.00 N ATOM 235 CA TYR A 15 5.561 3.074 -1.261 1.00 0.00 C ATOM 236 C TYR A 15 6.735 3.868 -0.679 1.00 0.00 C ATOM 237 O TYR A 15 6.618 4.542 0.343 1.00 0.00 O ATOM 238 CB TYR A 15 4.210 3.715 -0.895 1.00 0.00 C ATOM 239 CG TYR A 15 3.680 3.315 0.463 1.00 0.00 C ATOM 240 CD1 TYR A 15 3.876 4.112 1.582 1.00 0.00 C ATOM 241 CD2 TYR A 15 2.989 2.124 0.620 1.00 0.00 C ATOM 242 CE1 TYR A 15 3.410 3.723 2.819 1.00 0.00 C ATOM 243 CE2 TYR A 15 2.518 1.731 1.847 1.00 0.00 C ATOM 244 CZ TYR A 15 2.726 2.534 2.950 1.00 0.00 C ATOM 245 OH TYR A 15 2.261 2.143 4.186 1.00 0.00 O ATOM 0 H TYR A 15 5.275 1.032 -1.655 1.00 0.00 H new ATOM 0 HA TYR A 15 5.667 3.119 -2.345 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.315 4.799 -0.926 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.475 3.444 -1.653 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.401 5.050 1.482 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.818 1.493 -0.240 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.580 4.348 3.683 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.986 0.797 1.949 1.00 0.00 H new ATOM 0 HH TYR A 15 1.307 2.356 4.259 1.00 0.00 H new ATOM 255 N ARG A 16 7.865 3.785 -1.358 1.00 0.00 N ATOM 256 CA ARG A 16 9.101 4.383 -0.875 1.00 0.00 C ATOM 257 C ARG A 16 9.636 5.398 -1.877 1.00 0.00 C ATOM 258 O ARG A 16 8.983 5.682 -2.886 1.00 0.00 O ATOM 259 CB ARG A 16 10.136 3.289 -0.625 1.00 0.00 C ATOM 260 CG ARG A 16 9.707 2.298 0.444 1.00 0.00 C ATOM 261 CD ARG A 16 10.533 1.029 0.387 1.00 0.00 C ATOM 262 NE ARG A 16 10.230 0.130 1.499 1.00 0.00 N ATOM 263 CZ ARG A 16 10.698 -1.114 1.601 1.00 0.00 C ATOM 264 NH1 ARG A 16 11.442 -1.637 0.632 1.00 0.00 N ATOM 265 NH2 ARG A 16 10.401 -1.841 2.665 1.00 0.00 N ATOM 0 H ARG A 16 7.954 3.305 -2.254 1.00 0.00 H new ATOM 0 HA ARG A 16 8.897 4.905 0.060 1.00 0.00 H new ATOM 0 HB2 ARG A 16 10.322 2.753 -1.556 1.00 0.00 H new ATOM 0 HB3 ARG A 16 11.079 3.749 -0.329 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.809 2.756 1.428 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.653 2.054 0.313 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.345 0.516 -0.556 1.00 0.00 H new ATOM 0 HD3 ARG A 16 11.592 1.285 0.405 1.00 0.00 H new ATOM 0 HE ARG A 16 9.623 0.476 2.242 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.659 -1.086 -0.198 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.796 -2.590 0.719 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.816 -1.449 3.403 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.757 -2.793 2.747 1.00 0.00 H new TER 279 ARG A 16