USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 129 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 GLY N :NH3+ -108:sc= 0.0945 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 11 ASN : amide:sc= -0.733 X(o=-0.73,f=-0.84) USER MOD Single : A 12 MET CE :methyl 171:sc= -0.544 (180deg=-0.741) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.227 -4.238 0.459 1.00 0.00 N ATOM 2 CA GLY A 1 -13.070 -5.187 0.424 1.00 0.00 C ATOM 3 C GLY A 1 -11.744 -4.409 0.489 1.00 0.00 C ATOM 4 O GLY A 1 -11.736 -3.192 0.545 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.702 -4.304 1.382 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.884 -3.267 0.315 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.900 -4.483 -0.295 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.134 -5.882 1.262 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.106 -5.783 -0.488 1.00 0.00 H new ATOM 10 N CYS A 2 -10.624 -5.098 0.467 1.00 0.00 N ATOM 11 CA CYS A 2 -9.295 -4.403 0.518 1.00 0.00 C ATOM 12 C CYS A 2 -8.462 -4.792 -0.704 1.00 0.00 C ATOM 13 O CYS A 2 -8.723 -5.796 -1.346 1.00 0.00 O ATOM 14 CB CYS A 2 -8.633 -4.897 1.803 1.00 0.00 C ATOM 15 SG CYS A 2 -8.110 -3.473 2.793 1.00 0.00 S ATOM 0 H CYS A 2 -10.574 -6.115 0.416 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.391 -3.317 0.510 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.330 -5.513 2.371 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.774 -5.524 1.565 1.00 0.00 H new ATOM 20 N ARG A 3 -7.473 -4.007 -1.033 1.00 0.00 N ATOM 21 CA ARG A 3 -6.631 -4.324 -2.223 1.00 0.00 C ATOM 22 C ARG A 3 -5.148 -4.126 -1.895 1.00 0.00 C ATOM 23 O ARG A 3 -4.799 -3.411 -0.977 1.00 0.00 O ATOM 24 CB ARG A 3 -7.075 -3.339 -3.308 1.00 0.00 C ATOM 25 CG ARG A 3 -8.401 -3.797 -3.926 1.00 0.00 C ATOM 26 CD ARG A 3 -8.574 -3.157 -5.304 1.00 0.00 C ATOM 27 NE ARG A 3 -10.011 -3.393 -5.653 1.00 0.00 N ATOM 28 CZ ARG A 3 -10.944 -2.504 -5.366 1.00 0.00 C ATOM 29 NH1 ARG A 3 -10.638 -1.382 -4.757 1.00 0.00 N ATOM 30 NH2 ARG A 3 -12.193 -2.762 -5.672 1.00 0.00 N ATOM 0 H ARG A 3 -7.211 -3.159 -0.530 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.751 -5.359 -2.542 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.189 -2.343 -2.881 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.310 -3.269 -4.081 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.417 -4.883 -4.014 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.231 -3.518 -3.278 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.342 -2.092 -5.278 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.908 -3.611 -6.038 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.275 -4.259 -6.123 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.670 -1.189 -4.500 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.368 -0.703 -4.541 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -12.435 -3.642 -6.127 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.922 -2.082 -5.455 1.00 0.00 H new ATOM 44 N PHE A 4 -4.274 -4.755 -2.631 1.00 0.00 N ATOM 45 CA PHE A 4 -2.808 -4.595 -2.362 1.00 0.00 C ATOM 46 C PHE A 4 -2.269 -3.369 -3.115 1.00 0.00 C ATOM 47 O PHE A 4 -2.526 -3.183 -4.292 1.00 0.00 O ATOM 48 CB PHE A 4 -2.153 -5.885 -2.877 1.00 0.00 C ATOM 49 CG PHE A 4 -0.985 -6.277 -1.992 1.00 0.00 C ATOM 50 CD1 PHE A 4 -1.110 -6.249 -0.597 1.00 0.00 C ATOM 51 CD2 PHE A 4 0.218 -6.683 -2.577 1.00 0.00 C ATOM 52 CE1 PHE A 4 -0.029 -6.619 0.210 1.00 0.00 C ATOM 53 CE2 PHE A 4 1.298 -7.054 -1.769 1.00 0.00 C ATOM 54 CZ PHE A 4 1.176 -7.025 -0.376 1.00 0.00 C ATOM 0 H PHE A 4 -4.507 -5.374 -3.408 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.597 -4.438 -1.304 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.888 -6.690 -2.897 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.809 -5.741 -3.901 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.041 -5.942 -0.144 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.314 -6.710 -3.652 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.124 -6.591 1.285 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.228 -7.364 -2.222 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.010 -7.315 0.246 1.00 0.00 H new ATOM 64 N CYS A 5 -1.523 -2.533 -2.441 1.00 0.00 N ATOM 65 CA CYS A 5 -0.964 -1.315 -3.113 1.00 0.00 C ATOM 66 C CYS A 5 0.565 -1.292 -2.983 1.00 0.00 C ATOM 67 O CYS A 5 1.112 -1.770 -2.007 1.00 0.00 O ATOM 68 CB CYS A 5 -1.560 -0.117 -2.358 1.00 0.00 C ATOM 69 SG CYS A 5 -3.258 0.200 -2.909 1.00 0.00 S ATOM 0 H CYS A 5 -1.275 -2.638 -1.457 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.208 -1.297 -4.175 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.550 -0.314 -1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.946 0.768 -2.525 1.00 0.00 H new ATOM 74 N CYS A 6 1.255 -0.717 -3.940 1.00 0.00 N ATOM 75 CA CYS A 6 2.747 -0.641 -3.859 1.00 0.00 C ATOM 76 C CYS A 6 3.188 0.829 -3.823 1.00 0.00 C ATOM 77 O CYS A 6 4.194 1.205 -4.390 1.00 0.00 O ATOM 78 CB CYS A 6 3.269 -1.348 -5.114 1.00 0.00 C ATOM 79 SG CYS A 6 2.580 -3.021 -5.188 1.00 0.00 S ATOM 0 H CYS A 6 0.847 -0.297 -4.775 1.00 0.00 H new ATOM 0 HA CYS A 6 3.139 -1.113 -2.958 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.988 -0.787 -6.005 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.358 -1.391 -5.095 1.00 0.00 H new ATOM 84 N ASN A 7 2.423 1.654 -3.152 1.00 0.00 N ATOM 85 CA ASN A 7 2.753 3.107 -3.039 1.00 0.00 C ATOM 86 C ASN A 7 1.718 3.783 -2.140 1.00 0.00 C ATOM 87 O ASN A 7 0.531 3.714 -2.390 1.00 0.00 O ATOM 88 CB ASN A 7 2.665 3.669 -4.461 1.00 0.00 C ATOM 89 CG ASN A 7 3.238 5.086 -4.482 1.00 0.00 C ATOM 90 OD1 ASN A 7 2.573 6.029 -4.109 1.00 0.00 O ATOM 91 ND2 ASN A 7 4.454 5.276 -4.905 1.00 0.00 N ATOM 0 H ASN A 7 1.569 1.376 -2.669 1.00 0.00 H new ATOM 0 HA ASN A 7 3.740 3.276 -2.609 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.217 3.031 -5.151 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.628 3.679 -4.797 1.00 0.00 H new ATOM 0 HD21 ASN A 7 4.847 6.217 -4.922 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.014 4.484 -5.219 1.00 0.00 H new ATOM 98 N CYS A 8 2.150 4.428 -1.094 1.00 0.00 N ATOM 99 CA CYS A 8 1.182 5.112 -0.175 1.00 0.00 C ATOM 100 C CYS A 8 1.916 5.856 0.921 1.00 0.00 C ATOM 101 O CYS A 8 1.544 6.950 1.300 1.00 0.00 O ATOM 102 CB CYS A 8 0.327 4.003 0.481 1.00 0.00 C ATOM 103 SG CYS A 8 1.128 3.372 2.009 1.00 0.00 S ATOM 0 H CYS A 8 3.131 4.515 -0.830 1.00 0.00 H new ATOM 0 HA CYS A 8 0.578 5.826 -0.735 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.662 4.394 0.720 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.184 3.184 -0.224 1.00 0.00 H new ATOM 108 N CYS A 9 2.902 5.225 1.485 1.00 0.00 N ATOM 109 CA CYS A 9 3.610 5.819 2.632 1.00 0.00 C ATOM 110 C CYS A 9 5.071 5.349 2.647 1.00 0.00 C ATOM 111 O CYS A 9 5.365 4.244 2.224 1.00 0.00 O ATOM 112 CB CYS A 9 2.835 5.244 3.833 1.00 0.00 C ATOM 113 SG CYS A 9 1.089 4.897 3.368 1.00 0.00 S ATOM 0 H CYS A 9 3.248 4.311 1.192 1.00 0.00 H new ATOM 0 HA CYS A 9 3.642 6.908 2.621 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.315 4.328 4.178 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.863 5.950 4.663 1.00 0.00 H new ATOM 118 N PRO A 10 5.946 6.198 3.129 1.00 0.00 N ATOM 119 CA PRO A 10 7.394 5.851 3.186 1.00 0.00 C ATOM 120 C PRO A 10 7.674 4.844 4.318 1.00 0.00 C ATOM 121 O PRO A 10 8.507 5.076 5.176 1.00 0.00 O ATOM 122 CB PRO A 10 8.070 7.193 3.462 1.00 0.00 C ATOM 123 CG PRO A 10 7.027 8.030 4.137 1.00 0.00 C ATOM 124 CD PRO A 10 5.682 7.548 3.656 1.00 0.00 C ATOM 0 HA PRO A 10 7.755 5.375 2.274 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.946 7.068 4.098 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.411 7.659 2.538 1.00 0.00 H new ATOM 0 HG2 PRO A 10 7.103 7.938 5.220 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.166 9.084 3.896 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.955 7.523 4.468 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.277 8.204 2.885 1.00 0.00 H new ATOM 132 N ASN A 11 6.988 3.730 4.325 1.00 0.00 N ATOM 133 CA ASN A 11 7.211 2.707 5.396 1.00 0.00 C ATOM 134 C ASN A 11 7.052 1.292 4.824 1.00 0.00 C ATOM 135 O ASN A 11 6.600 0.388 5.508 1.00 0.00 O ATOM 136 CB ASN A 11 6.124 2.974 6.448 1.00 0.00 C ATOM 137 CG ASN A 11 6.252 4.398 6.993 1.00 0.00 C ATOM 138 OD1 ASN A 11 5.560 5.294 6.547 1.00 0.00 O ATOM 139 ND2 ASN A 11 7.104 4.652 7.946 1.00 0.00 N ATOM 0 H ASN A 11 6.280 3.482 3.634 1.00 0.00 H new ATOM 0 HA ASN A 11 8.214 2.775 5.817 1.00 0.00 H new ATOM 0 HB2 ASN A 11 5.138 2.834 6.006 1.00 0.00 H new ATOM 0 HB3 ASN A 11 6.213 2.256 7.263 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.189 5.599 8.315 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.686 3.904 8.323 1.00 0.00 H new ATOM 146 N MET A 12 7.410 1.092 3.580 1.00 0.00 N ATOM 147 CA MET A 12 7.279 -0.265 2.962 1.00 0.00 C ATOM 148 C MET A 12 7.919 -0.279 1.566 1.00 0.00 C ATOM 149 O MET A 12 7.351 0.218 0.611 1.00 0.00 O ATOM 150 CB MET A 12 5.765 -0.536 2.866 1.00 0.00 C ATOM 151 CG MET A 12 5.049 0.657 2.218 1.00 0.00 C ATOM 152 SD MET A 12 4.011 0.073 0.853 1.00 0.00 S ATOM 153 CE MET A 12 2.471 -0.092 1.784 1.00 0.00 C ATOM 0 H MET A 12 7.788 1.811 2.964 1.00 0.00 H new ATOM 0 HA MET A 12 7.785 -1.029 3.553 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.587 -1.438 2.280 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.357 -0.717 3.861 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.438 1.173 2.958 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.780 1.377 1.850 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.649 -0.291 1.096 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.560 -0.917 2.491 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.273 0.832 2.327 1.00 0.00 H new ATOM 163 N SER A 13 9.087 -0.846 1.437 1.00 0.00 N ATOM 164 CA SER A 13 9.751 -0.894 0.095 1.00 0.00 C ATOM 165 C SER A 13 9.152 -2.039 -0.745 1.00 0.00 C ATOM 166 O SER A 13 9.843 -2.952 -1.151 1.00 0.00 O ATOM 167 CB SER A 13 11.236 -1.146 0.383 1.00 0.00 C ATOM 168 OG SER A 13 11.719 -0.168 1.303 1.00 0.00 O ATOM 0 H SER A 13 9.612 -1.278 2.197 1.00 0.00 H new ATOM 0 HA SER A 13 9.608 0.026 -0.471 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.372 -2.146 0.795 1.00 0.00 H new ATOM 0 HB3 SER A 13 11.809 -1.102 -0.543 1.00 0.00 H new ATOM 0 HG SER A 13 12.668 -0.332 1.487 1.00 0.00 H new ATOM 174 N GLY A 14 7.867 -2.001 -1.005 1.00 0.00 N ATOM 175 CA GLY A 14 7.233 -3.087 -1.812 1.00 0.00 C ATOM 176 C GLY A 14 5.734 -2.810 -1.956 1.00 0.00 C ATOM 177 O GLY A 14 5.330 -1.866 -2.607 1.00 0.00 O ATOM 0 H GLY A 14 7.232 -1.266 -0.693 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.699 -3.143 -2.796 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.390 -4.052 -1.330 1.00 0.00 H new ATOM 181 N CYS A 15 4.905 -3.625 -1.354 1.00 0.00 N ATOM 182 CA CYS A 15 3.428 -3.408 -1.456 1.00 0.00 C ATOM 183 C CYS A 15 2.754 -3.686 -0.108 1.00 0.00 C ATOM 184 O CYS A 15 3.263 -4.434 0.704 1.00 0.00 O ATOM 185 CB CYS A 15 2.948 -4.409 -2.508 1.00 0.00 C ATOM 186 SG CYS A 15 3.839 -4.136 -4.065 1.00 0.00 S ATOM 0 H CYS A 15 5.186 -4.431 -0.796 1.00 0.00 H new ATOM 0 HA CYS A 15 3.184 -2.381 -1.728 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.114 -5.428 -2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.876 -4.297 -2.667 1.00 0.00 H new ATOM 191 N GLY A 16 1.614 -3.090 0.127 1.00 0.00 N ATOM 192 CA GLY A 16 0.891 -3.307 1.414 1.00 0.00 C ATOM 193 C GLY A 16 -0.617 -3.349 1.145 1.00 0.00 C ATOM 194 O GLY A 16 -1.072 -3.051 0.054 1.00 0.00 O ATOM 0 H GLY A 16 1.150 -2.457 -0.524 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.216 -4.240 1.875 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.125 -2.506 2.116 1.00 0.00 H new ATOM 198 N VAL A 17 -1.395 -3.718 2.128 1.00 0.00 N ATOM 199 CA VAL A 17 -2.878 -3.784 1.932 1.00 0.00 C ATOM 200 C VAL A 17 -3.495 -2.382 2.047 1.00 0.00 C ATOM 201 O VAL A 17 -3.288 -1.679 3.019 1.00 0.00 O ATOM 202 CB VAL A 17 -3.401 -4.702 3.049 1.00 0.00 C ATOM 203 CG1 VAL A 17 -4.875 -5.036 2.793 1.00 0.00 C ATOM 204 CG2 VAL A 17 -2.595 -6.006 3.078 1.00 0.00 C ATOM 0 H VAL A 17 -1.070 -3.977 3.059 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.141 -4.165 0.945 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.296 -4.187 4.004 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.244 -5.687 3.586 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.459 -4.116 2.778 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -4.972 -5.543 1.833 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.973 -6.650 3.872 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.694 -6.516 2.120 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.545 -5.780 3.262 1.00 0.00 H new ATOM 214 N CYS A 18 -4.258 -1.979 1.071 1.00 0.00 N ATOM 215 CA CYS A 18 -4.898 -0.631 1.121 1.00 0.00 C ATOM 216 C CYS A 18 -6.418 -0.767 0.964 1.00 0.00 C ATOM 217 O CYS A 18 -6.905 -1.473 0.099 1.00 0.00 O ATOM 218 CB CYS A 18 -4.297 0.165 -0.051 1.00 0.00 C ATOM 219 SG CYS A 18 -4.416 -0.794 -1.583 1.00 0.00 S ATOM 0 H CYS A 18 -4.468 -2.526 0.236 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.716 -0.129 2.071 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.823 1.113 -0.165 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.254 0.403 0.158 1.00 0.00 H new ATOM 224 N CYS A 19 -7.175 -0.097 1.796 1.00 0.00 N ATOM 225 CA CYS A 19 -8.669 -0.178 1.695 1.00 0.00 C ATOM 226 C CYS A 19 -9.254 1.203 1.361 1.00 0.00 C ATOM 227 O CYS A 19 -10.432 1.440 1.535 1.00 0.00 O ATOM 228 CB CYS A 19 -9.141 -0.641 3.079 1.00 0.00 C ATOM 229 SG CYS A 19 -9.770 -2.333 2.970 1.00 0.00 S ATOM 0 H CYS A 19 -6.825 0.504 2.542 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.991 -0.859 0.908 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.316 -0.594 3.790 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.920 0.024 3.450 1.00 0.00 H new ATOM 234 N ARG A 20 -8.436 2.111 0.887 1.00 0.00 N ATOM 235 CA ARG A 20 -8.932 3.479 0.541 1.00 0.00 C ATOM 236 C ARG A 20 -8.893 3.682 -0.981 1.00 0.00 C ATOM 237 O ARG A 20 -7.831 3.711 -1.576 1.00 0.00 O ATOM 238 CB ARG A 20 -7.962 4.442 1.245 1.00 0.00 C ATOM 239 CG ARG A 20 -7.961 4.173 2.756 1.00 0.00 C ATOM 240 CD ARG A 20 -6.938 5.087 3.441 1.00 0.00 C ATOM 241 NE ARG A 20 -5.918 4.163 4.030 1.00 0.00 N ATOM 242 CZ ARG A 20 -6.004 3.749 5.281 1.00 0.00 C ATOM 243 NH1 ARG A 20 -7.027 4.094 6.028 1.00 0.00 N ATOM 244 NH2 ARG A 20 -5.063 2.982 5.778 1.00 0.00 N ATOM 0 H ARG A 20 -7.440 1.962 0.724 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.963 3.642 0.856 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.956 4.316 0.844 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.256 5.474 1.051 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.955 4.350 3.168 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.717 3.128 2.949 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.482 5.773 2.727 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.409 5.697 4.212 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.139 3.846 3.452 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.763 4.686 5.643 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.086 3.770 6.993 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.269 2.708 5.199 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.125 2.660 6.744 1.00 0.00 H new ATOM 258 N PHE A 21 -10.039 3.818 -1.606 1.00 0.00 N ATOM 259 CA PHE A 21 -10.081 4.016 -3.089 1.00 0.00 C ATOM 260 C PHE A 21 -11.132 5.057 -3.458 1.00 0.00 C ATOM 261 O PHE A 21 -10.829 5.897 -4.278 1.00 0.00 O ATOM 262 CB PHE A 21 -10.463 2.655 -3.668 1.00 0.00 C ATOM 263 CG PHE A 21 -9.297 1.706 -3.551 1.00 0.00 C ATOM 264 CD1 PHE A 21 -8.290 1.708 -4.524 1.00 0.00 C ATOM 265 CD2 PHE A 21 -9.215 0.828 -2.462 1.00 0.00 C ATOM 266 CE1 PHE A 21 -7.204 0.832 -4.409 1.00 0.00 C ATOM 267 CE2 PHE A 21 -8.131 -0.049 -2.350 1.00 0.00 C ATOM 268 CZ PHE A 21 -7.125 -0.044 -3.322 1.00 0.00 C ATOM 269 OXT PHE A 21 -12.223 4.998 -2.915 1.00 0.00 O ATOM 0 H PHE A 21 -10.951 3.800 -1.149 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.127 4.373 -3.476 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.326 2.253 -3.137 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -10.753 2.762 -4.713 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.351 2.385 -5.363 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -9.989 0.828 -1.709 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.427 0.833 -5.160 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.071 -0.730 -1.514 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.286 -0.718 -3.233 1.00 0.00 H new TER 279 PHE A 21