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+ 131:sc= 0.0985 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.11 X(o=-0.11,f=-0.025) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl -169:sc= -0.75 (180deg=-1.39) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0431 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.682 -4.442 1.641 1.00 0.00 N ATOM 2 CA GLY A 1 -12.614 -5.156 0.887 1.00 0.00 C ATOM 3 C GLY A 1 -11.401 -4.234 0.727 1.00 0.00 C ATOM 4 O GLY A 1 -11.527 -3.022 0.773 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.587 -4.539 1.137 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.770 -4.853 2.592 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.436 -3.435 1.721 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.326 -6.065 1.415 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.985 -5.460 -0.092 1.00 0.00 H new ATOM 10 N CYS A 2 -10.229 -4.790 0.536 1.00 0.00 N ATOM 11 CA CYS A 2 -9.006 -3.937 0.371 1.00 0.00 C ATOM 12 C CYS A 2 -8.219 -4.373 -0.872 1.00 0.00 C ATOM 13 O CYS A 2 -8.363 -5.483 -1.348 1.00 0.00 O ATOM 14 CB CYS A 2 -8.187 -4.164 1.644 1.00 0.00 C ATOM 15 SG CYS A 2 -9.087 -3.490 3.063 1.00 0.00 S ATOM 0 H CYS A 2 -10.065 -5.795 0.487 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.251 -2.884 0.233 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.004 -5.229 1.787 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.213 -3.683 1.554 1.00 0.00 H new ATOM 20 N ARG A 3 -7.393 -3.507 -1.397 1.00 0.00 N ATOM 21 CA ARG A 3 -6.594 -3.870 -2.612 1.00 0.00 C ATOM 22 C ARG A 3 -5.096 -3.829 -2.294 1.00 0.00 C ATOM 23 O ARG A 3 -4.666 -3.120 -1.404 1.00 0.00 O ATOM 24 CB ARG A 3 -6.943 -2.796 -3.649 1.00 0.00 C ATOM 25 CG ARG A 3 -7.511 -3.460 -4.910 1.00 0.00 C ATOM 26 CD ARG A 3 -7.662 -2.411 -6.020 1.00 0.00 C ATOM 27 NE ARG A 3 -6.371 -2.434 -6.778 1.00 0.00 N ATOM 28 CZ ARG A 3 -6.184 -1.635 -7.812 1.00 0.00 C ATOM 29 NH1 ARG A 3 -7.121 -0.798 -8.180 1.00 0.00 N ATOM 30 NH2 ARG A 3 -5.051 -1.680 -8.475 1.00 0.00 N ATOM 0 H ARG A 3 -7.235 -2.565 -1.040 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.819 -4.876 -2.967 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.671 -2.099 -3.234 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.054 -2.217 -3.900 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.850 -4.261 -5.240 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.477 -3.914 -4.691 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.503 -2.649 -6.672 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.853 -1.423 -5.601 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.629 -3.073 -6.493 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.002 -0.761 -7.667 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.970 -0.183 -8.980 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -4.319 -2.331 -8.190 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -4.903 -1.064 -9.274 1.00 0.00 H new ATOM 44 N PHE A 4 -4.298 -4.574 -3.015 1.00 0.00 N ATOM 45 CA PHE A 4 -2.827 -4.565 -2.759 1.00 0.00 C ATOM 46 C PHE A 4 -2.171 -3.481 -3.617 1.00 0.00 C ATOM 47 O PHE A 4 -2.450 -3.358 -4.799 1.00 0.00 O ATOM 48 CB PHE A 4 -2.339 -5.959 -3.167 1.00 0.00 C ATOM 49 CG PHE A 4 -1.169 -6.370 -2.302 1.00 0.00 C ATOM 50 CD1 PHE A 4 -1.306 -6.421 -0.910 1.00 0.00 C ATOM 51 CD2 PHE A 4 0.055 -6.706 -2.896 1.00 0.00 C ATOM 52 CE1 PHE A 4 -0.224 -6.806 -0.113 1.00 0.00 C ATOM 53 CE2 PHE A 4 1.137 -7.092 -2.096 1.00 0.00 C ATOM 54 CZ PHE A 4 0.998 -7.142 -0.704 1.00 0.00 C ATOM 0 H PHE A 4 -4.602 -5.188 -3.770 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.579 -4.349 -1.720 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.149 -6.681 -3.065 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.044 -5.957 -4.216 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.249 -6.163 -0.451 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.163 -6.667 -3.970 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.332 -6.844 0.961 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.080 -7.352 -2.553 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.833 -7.440 -0.087 1.00 0.00 H new ATOM 64 N CYS A 5 -1.312 -2.684 -3.037 1.00 0.00 N ATOM 65 CA CYS A 5 -0.648 -1.603 -3.830 1.00 0.00 C ATOM 66 C CYS A 5 0.807 -1.432 -3.388 1.00 0.00 C ATOM 67 O CYS A 5 1.154 -1.690 -2.250 1.00 0.00 O ATOM 68 CB CYS A 5 -1.434 -0.308 -3.548 1.00 0.00 C ATOM 69 SG CYS A 5 -3.032 -0.675 -2.774 1.00 0.00 S ATOM 0 H CYS A 5 -1.042 -2.733 -2.055 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.645 -1.847 -4.892 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.850 0.341 -2.896 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.593 0.236 -4.479 1.00 0.00 H new ATOM 74 N CYS A 6 1.661 -0.992 -4.277 1.00 0.00 N ATOM 75 CA CYS A 6 3.097 -0.793 -3.906 1.00 0.00 C ATOM 76 C CYS A 6 3.426 0.702 -3.891 1.00 0.00 C ATOM 77 O CYS A 6 4.448 1.130 -4.390 1.00 0.00 O ATOM 78 CB CYS A 6 3.901 -1.521 -4.993 1.00 0.00 C ATOM 79 SG CYS A 6 3.117 -3.111 -5.365 1.00 0.00 S ATOM 0 H CYS A 6 1.427 -0.762 -5.243 1.00 0.00 H new ATOM 0 HA CYS A 6 3.329 -1.180 -2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.951 -0.909 -5.894 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.926 -1.679 -4.657 1.00 0.00 H new ATOM 84 N ASN A 7 2.557 1.501 -3.314 1.00 0.00 N ATOM 85 CA ASN A 7 2.791 2.980 -3.253 1.00 0.00 C ATOM 86 C ASN A 7 1.679 3.652 -2.438 1.00 0.00 C ATOM 87 O ASN A 7 0.663 4.051 -2.978 1.00 0.00 O ATOM 88 CB ASN A 7 2.747 3.464 -4.710 1.00 0.00 C ATOM 89 CG ASN A 7 3.215 4.920 -4.782 1.00 0.00 C ATOM 90 OD1 ASN A 7 4.309 5.194 -5.225 1.00 0.00 O ATOM 91 ND2 ASN A 7 2.429 5.874 -4.368 1.00 0.00 N ATOM 0 H ASN A 7 1.689 1.188 -2.879 1.00 0.00 H new ATOM 0 HA ASN A 7 3.740 3.224 -2.775 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.384 2.835 -5.332 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.734 3.377 -5.102 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.736 6.845 -4.418 1.00 0.00 H new ATOM 0 HD22 ASN A 7 1.507 5.649 -3.994 1.00 0.00 H new ATOM 98 N CYS A 8 1.858 3.790 -1.151 1.00 0.00 N ATOM 99 CA CYS A 8 0.802 4.450 -0.315 1.00 0.00 C ATOM 100 C CYS A 8 1.417 5.381 0.712 1.00 0.00 C ATOM 101 O CYS A 8 0.920 6.462 0.962 1.00 0.00 O ATOM 102 CB CYS A 8 0.067 3.320 0.436 1.00 0.00 C ATOM 103 SG CYS A 8 0.887 2.949 2.036 1.00 0.00 S ATOM 0 H CYS A 8 2.684 3.477 -0.641 1.00 0.00 H new ATOM 0 HA CYS A 8 0.138 5.035 -0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.969 3.610 0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.045 2.422 -0.182 1.00 0.00 H new ATOM 108 N CYS A 9 2.445 4.931 1.371 1.00 0.00 N ATOM 109 CA CYS A 9 3.029 5.729 2.462 1.00 0.00 C ATOM 110 C CYS A 9 4.536 5.462 2.568 1.00 0.00 C ATOM 111 O CYS A 9 4.987 4.367 2.278 1.00 0.00 O ATOM 112 CB CYS A 9 2.280 5.197 3.698 1.00 0.00 C ATOM 113 SG CYS A 9 0.610 4.586 3.228 1.00 0.00 S ATOM 0 H CYS A 9 2.904 4.037 1.194 1.00 0.00 H new ATOM 0 HA CYS A 9 2.928 6.806 2.329 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.852 4.391 4.158 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.188 5.988 4.443 1.00 0.00 H new ATOM 118 N PRO A 10 5.271 6.468 2.985 1.00 0.00 N ATOM 119 CA PRO A 10 6.749 6.331 3.121 1.00 0.00 C ATOM 120 C PRO A 10 7.112 5.425 4.313 1.00 0.00 C ATOM 121 O PRO A 10 7.757 5.849 5.255 1.00 0.00 O ATOM 122 CB PRO A 10 7.220 7.768 3.354 1.00 0.00 C ATOM 123 CG PRO A 10 6.036 8.481 3.923 1.00 0.00 C ATOM 124 CD PRO A 10 4.808 7.817 3.357 1.00 0.00 C ATOM 0 HA PRO A 10 7.216 5.869 2.251 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.066 7.799 4.041 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.548 8.231 2.423 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.038 8.424 5.012 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.059 9.538 3.659 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.003 7.774 4.091 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.423 8.359 2.493 1.00 0.00 H new ATOM 132 N ASN A 11 6.707 4.181 4.272 1.00 0.00 N ATOM 133 CA ASN A 11 7.030 3.237 5.391 1.00 0.00 C ATOM 134 C ASN A 11 6.897 1.785 4.912 1.00 0.00 C ATOM 135 O ASN A 11 6.491 0.915 5.658 1.00 0.00 O ATOM 136 CB ASN A 11 5.997 3.539 6.485 1.00 0.00 C ATOM 137 CG ASN A 11 6.715 3.964 7.771 1.00 0.00 C ATOM 138 OD1 ASN A 11 7.439 3.188 8.366 1.00 0.00 O ATOM 139 ND2 ASN A 11 6.546 5.173 8.231 1.00 0.00 N ATOM 0 H ASN A 11 6.164 3.775 3.510 1.00 0.00 H new ATOM 0 HA ASN A 11 8.051 3.362 5.753 1.00 0.00 H new ATOM 0 HB2 ASN A 11 5.324 4.330 6.155 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.384 2.657 6.674 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.020 5.464 9.086 1.00 0.00 H new ATOM 0 HD22 ASN A 11 5.940 5.827 7.736 1.00 0.00 H new ATOM 146 N MET A 12 7.236 1.516 3.675 1.00 0.00 N ATOM 147 CA MET A 12 7.125 0.122 3.146 1.00 0.00 C ATOM 148 C MET A 12 8.123 -0.090 2.002 1.00 0.00 C ATOM 149 O MET A 12 8.349 0.794 1.195 1.00 0.00 O ATOM 150 CB MET A 12 5.689 0.000 2.627 1.00 0.00 C ATOM 151 CG MET A 12 4.853 -0.826 3.609 1.00 0.00 C ATOM 152 SD MET A 12 3.137 -0.873 3.040 1.00 0.00 S ATOM 153 CE MET A 12 2.615 0.705 3.751 1.00 0.00 C ATOM 0 H MET A 12 7.586 2.204 3.008 1.00 0.00 H new ATOM 0 HA MET A 12 7.346 -0.624 3.909 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.251 0.991 2.505 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.686 -0.473 1.645 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.252 -1.838 3.682 1.00 0.00 H new ATOM 0 HG3 MET A 12 4.906 -0.389 4.606 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.530 0.791 3.688 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.923 0.753 4.795 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.076 1.523 3.198 1.00 0.00 H new ATOM 163 N SER A 13 8.719 -1.250 1.927 1.00 0.00 N ATOM 164 CA SER A 13 9.706 -1.527 0.837 1.00 0.00 C ATOM 165 C SER A 13 9.145 -2.565 -0.149 1.00 0.00 C ATOM 166 O SER A 13 9.843 -3.464 -0.579 1.00 0.00 O ATOM 167 CB SER A 13 10.949 -2.075 1.555 1.00 0.00 C ATOM 168 OG SER A 13 10.572 -2.651 2.805 1.00 0.00 O ATOM 0 H SER A 13 8.566 -2.022 2.575 1.00 0.00 H new ATOM 0 HA SER A 13 9.933 -0.635 0.253 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.439 -2.824 0.933 1.00 0.00 H new ATOM 0 HB3 SER A 13 11.670 -1.273 1.716 1.00 0.00 H new ATOM 0 HG SER A 13 11.368 -3.000 3.258 1.00 0.00 H new ATOM 174 N GLY A 14 7.892 -2.451 -0.513 1.00 0.00 N ATOM 175 CA GLY A 14 7.299 -3.432 -1.473 1.00 0.00 C ATOM 176 C GLY A 14 5.827 -3.093 -1.724 1.00 0.00 C ATOM 177 O GLY A 14 5.498 -2.002 -2.156 1.00 0.00 O ATOM 0 H GLY A 14 7.256 -1.723 -0.188 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.851 -3.413 -2.413 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.385 -4.442 -1.073 1.00 0.00 H new ATOM 181 N CYS A 15 4.944 -4.016 -1.460 1.00 0.00 N ATOM 182 CA CYS A 15 3.490 -3.757 -1.679 1.00 0.00 C ATOM 183 C CYS A 15 2.709 -4.059 -0.400 1.00 0.00 C ATOM 184 O CYS A 15 3.031 -4.982 0.323 1.00 0.00 O ATOM 185 CB CYS A 15 3.083 -4.719 -2.799 1.00 0.00 C ATOM 186 SG CYS A 15 4.136 -4.444 -4.245 1.00 0.00 S ATOM 0 H CYS A 15 5.167 -4.944 -1.100 1.00 0.00 H new ATOM 0 HA CYS A 15 3.285 -2.719 -1.941 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.177 -5.750 -2.459 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.037 -4.564 -3.063 1.00 0.00 H new ATOM 191 N GLY A 16 1.689 -3.289 -0.117 1.00 0.00 N ATOM 192 CA GLY A 16 0.885 -3.528 1.121 1.00 0.00 C ATOM 193 C GLY A 16 -0.607 -3.532 0.779 1.00 0.00 C ATOM 194 O GLY A 16 -1.001 -3.282 -0.351 1.00 0.00 O ATOM 0 H GLY A 16 1.378 -2.505 -0.690 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.167 -4.480 1.570 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.096 -2.753 1.858 1.00 0.00 H new ATOM 198 N VAL A 17 -1.442 -3.814 1.745 1.00 0.00 N ATOM 199 CA VAL A 17 -2.913 -3.835 1.487 1.00 0.00 C ATOM 200 C VAL A 17 -3.505 -2.443 1.734 1.00 0.00 C ATOM 201 O VAL A 17 -3.325 -1.865 2.791 1.00 0.00 O ATOM 202 CB VAL A 17 -3.484 -4.852 2.486 1.00 0.00 C ATOM 203 CG1 VAL A 17 -4.993 -4.989 2.278 1.00 0.00 C ATOM 204 CG2 VAL A 17 -2.827 -6.219 2.273 1.00 0.00 C ATOM 0 H VAL A 17 -1.168 -4.031 2.703 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.150 -4.107 0.458 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.281 -4.502 3.498 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.394 -5.712 2.989 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.471 -4.022 2.435 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.191 -5.331 1.262 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.237 -6.935 2.985 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.025 -6.563 1.258 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.751 -6.133 2.424 1.00 0.00 H new ATOM 214 N CYS A 18 -4.213 -1.905 0.776 1.00 0.00 N ATOM 215 CA CYS A 18 -4.826 -0.554 0.960 1.00 0.00 C ATOM 216 C CYS A 18 -6.349 -0.683 1.028 1.00 0.00 C ATOM 217 O CYS A 18 -6.953 -1.406 0.252 1.00 0.00 O ATOM 218 CB CYS A 18 -4.425 0.271 -0.269 1.00 0.00 C ATOM 219 SG CYS A 18 -2.772 -0.195 -0.828 1.00 0.00 S ATOM 0 H CYS A 18 -4.394 -2.342 -0.127 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.487 -0.082 1.882 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.145 0.113 -1.072 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.447 1.333 -0.025 1.00 0.00 H new ATOM 224 N CYS A 19 -6.976 0.009 1.935 1.00 0.00 N ATOM 225 CA CYS A 19 -8.464 -0.067 2.050 1.00 0.00 C ATOM 226 C CYS A 19 -9.093 1.311 1.773 1.00 0.00 C ATOM 227 O CYS A 19 -10.281 1.496 1.936 1.00 0.00 O ATOM 228 CB CYS A 19 -8.735 -0.510 3.495 1.00 0.00 C ATOM 229 SG CYS A 19 -7.864 -2.070 3.817 1.00 0.00 S ATOM 0 H CYS A 19 -6.523 0.628 2.607 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.897 -0.760 1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.399 0.258 4.192 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.806 -0.638 3.654 1.00 0.00 H new ATOM 234 N ARG A 20 -8.307 2.274 1.348 1.00 0.00 N ATOM 235 CA ARG A 20 -8.862 3.628 1.050 1.00 0.00 C ATOM 236 C ARG A 20 -8.824 3.875 -0.464 1.00 0.00 C ATOM 237 O ARG A 20 -7.768 3.903 -1.068 1.00 0.00 O ATOM 238 CB ARG A 20 -7.938 4.607 1.808 1.00 0.00 C ATOM 239 CG ARG A 20 -7.892 5.973 1.102 1.00 0.00 C ATOM 240 CD ARG A 20 -9.239 6.695 1.268 1.00 0.00 C ATOM 241 NE ARG A 20 -9.643 7.104 -0.107 1.00 0.00 N ATOM 242 CZ ARG A 20 -9.216 8.222 -0.639 1.00 0.00 C ATOM 243 NH1 ARG A 20 -8.383 8.999 0.000 1.00 0.00 N ATOM 244 NH2 ARG A 20 -9.611 8.550 -1.830 1.00 0.00 N ATOM 0 H ARG A 20 -7.303 2.177 1.195 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.901 3.745 1.360 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.295 4.733 2.830 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.933 4.191 1.870 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.090 6.581 1.520 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.670 5.837 0.043 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.984 6.038 1.717 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.142 7.561 1.923 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.265 6.501 -0.645 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.054 8.739 0.930 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.062 9.866 -0.431 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.248 7.940 -2.342 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.285 9.418 -2.254 1.00 0.00 H new ATOM 258 N PHE A 21 -9.968 4.050 -1.078 1.00 0.00 N ATOM 259 CA PHE A 21 -10.004 4.296 -2.547 1.00 0.00 C ATOM 260 C PHE A 21 -11.136 5.281 -2.875 1.00 0.00 C ATOM 261 O PHE A 21 -12.008 4.934 -3.656 1.00 0.00 O ATOM 262 CB PHE A 21 -10.254 2.924 -3.185 1.00 0.00 C ATOM 263 CG PHE A 21 -8.970 2.128 -3.198 1.00 0.00 C ATOM 264 CD1 PHE A 21 -7.945 2.460 -4.093 1.00 0.00 C ATOM 265 CD2 PHE A 21 -8.804 1.061 -2.311 1.00 0.00 C ATOM 266 CE1 PHE A 21 -6.756 1.719 -4.103 1.00 0.00 C ATOM 267 CE2 PHE A 21 -7.616 0.322 -2.320 1.00 0.00 C ATOM 268 CZ PHE A 21 -6.593 0.650 -3.217 1.00 0.00 C ATOM 269 OXT PHE A 21 -11.113 6.374 -2.338 1.00 0.00 O ATOM 0 H PHE A 21 -10.880 4.032 -0.621 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.081 4.737 -2.923 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.021 2.387 -2.627 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -10.627 3.047 -4.202 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.071 3.287 -4.776 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -9.593 0.807 -1.618 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.966 1.973 -4.794 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -7.488 -0.502 -1.634 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.677 0.077 -3.225 1.00 0.00 H new TER 279 PHE A 21