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+ 141:sc= 0.0639 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.0893 K(o=-0.089,f=-1.9!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.067) USER MOD Single : A 12 MET CE :methyl -167:sc= 0 (180deg=-0.323) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.432 -4.461 0.792 1.00 0.00 N ATOM 2 CA GLY A 1 -13.417 -4.968 -0.179 1.00 0.00 C ATOM 3 C GLY A 1 -12.083 -4.242 0.044 1.00 0.00 C ATOM 4 O GLY A 1 -12.049 -3.126 0.525 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.355 -4.383 0.320 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.507 -5.121 1.592 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.142 -3.525 1.141 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.283 -6.042 -0.053 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.764 -4.808 -1.200 1.00 0.00 H new ATOM 10 N CYS A 2 -10.989 -4.865 -0.307 1.00 0.00 N ATOM 11 CA CYS A 2 -9.646 -4.224 -0.126 1.00 0.00 C ATOM 12 C CYS A 2 -8.738 -4.610 -1.295 1.00 0.00 C ATOM 13 O CYS A 2 -8.995 -5.579 -1.993 1.00 0.00 O ATOM 14 CB CYS A 2 -9.094 -4.788 1.182 1.00 0.00 C ATOM 15 SG CYS A 2 -9.869 -3.940 2.588 1.00 0.00 S ATOM 0 H CYS A 2 -10.965 -5.799 -0.715 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.707 -3.136 -0.096 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.289 -5.859 1.238 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.012 -4.658 1.218 1.00 0.00 H new ATOM 20 N ARG A 3 -7.694 -3.858 -1.525 1.00 0.00 N ATOM 21 CA ARG A 3 -6.775 -4.175 -2.666 1.00 0.00 C ATOM 22 C ARG A 3 -5.310 -4.079 -2.219 1.00 0.00 C ATOM 23 O ARG A 3 -4.974 -3.362 -1.295 1.00 0.00 O ATOM 24 CB ARG A 3 -7.092 -3.099 -3.720 1.00 0.00 C ATOM 25 CG ARG A 3 -6.398 -3.434 -5.044 1.00 0.00 C ATOM 26 CD ARG A 3 -6.505 -2.235 -6.000 1.00 0.00 C ATOM 27 NE ARG A 3 -6.269 -2.793 -7.358 1.00 0.00 N ATOM 28 CZ ARG A 3 -6.607 -2.109 -8.424 1.00 0.00 C ATOM 29 NH1 ARG A 3 -7.145 -0.919 -8.315 1.00 0.00 N ATOM 30 NH2 ARG A 3 -6.392 -2.608 -9.603 1.00 0.00 N ATOM 0 H ARG A 3 -7.435 -3.039 -0.975 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.916 -5.186 -3.048 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.169 -3.035 -3.872 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.761 -2.123 -3.365 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.351 -3.678 -4.866 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.858 -4.314 -5.495 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.486 -1.765 -5.933 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.768 -1.470 -5.756 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.842 -3.713 -7.461 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.305 -0.514 -7.393 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.403 -0.397 -9.153 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.962 -3.528 -9.697 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.653 -2.080 -10.436 1.00 0.00 H new ATOM 44 N PHE A 4 -4.430 -4.784 -2.875 1.00 0.00 N ATOM 45 CA PHE A 4 -2.985 -4.711 -2.500 1.00 0.00 C ATOM 46 C PHE A 4 -2.350 -3.511 -3.198 1.00 0.00 C ATOM 47 O PHE A 4 -2.642 -3.236 -4.350 1.00 0.00 O ATOM 48 CB PHE A 4 -2.374 -6.024 -2.999 1.00 0.00 C ATOM 49 CG PHE A 4 -1.244 -6.455 -2.096 1.00 0.00 C ATOM 50 CD1 PHE A 4 -1.436 -6.532 -0.709 1.00 0.00 C ATOM 51 CD2 PHE A 4 0.005 -6.783 -2.643 1.00 0.00 C ATOM 52 CE1 PHE A 4 -0.383 -6.931 0.129 1.00 0.00 C ATOM 53 CE2 PHE A 4 1.054 -7.187 -1.806 1.00 0.00 C ATOM 54 CZ PHE A 4 0.861 -7.260 -0.420 1.00 0.00 C ATOM 0 H PHE A 4 -4.646 -5.407 -3.653 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.828 -4.587 -1.429 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.139 -6.800 -3.030 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.006 -5.898 -4.017 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.397 -6.283 -0.284 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.159 -6.724 -3.710 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.533 -6.984 1.197 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.014 -7.443 -2.230 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.671 -7.570 0.223 1.00 0.00 H new ATOM 64 N CYS A 5 -1.509 -2.778 -2.517 1.00 0.00 N ATOM 65 CA CYS A 5 -0.882 -1.575 -3.152 1.00 0.00 C ATOM 66 C CYS A 5 0.608 -1.475 -2.803 1.00 0.00 C ATOM 67 O CYS A 5 1.041 -1.927 -1.761 1.00 0.00 O ATOM 68 CB CYS A 5 -1.645 -0.386 -2.568 1.00 0.00 C ATOM 69 SG CYS A 5 -1.469 -0.378 -0.764 1.00 0.00 S ATOM 0 H CYS A 5 -1.228 -2.957 -1.553 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.939 -1.617 -4.240 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.262 0.545 -2.985 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.699 -0.448 -2.841 1.00 0.00 H new ATOM 74 N CYS A 6 1.392 -0.876 -3.664 1.00 0.00 N ATOM 75 CA CYS A 6 2.856 -0.735 -3.383 1.00 0.00 C ATOM 76 C CYS A 6 3.240 0.748 -3.295 1.00 0.00 C ATOM 77 O CYS A 6 4.246 1.173 -3.834 1.00 0.00 O ATOM 78 CB CYS A 6 3.560 -1.421 -4.560 1.00 0.00 C ATOM 79 SG CYS A 6 2.781 -3.029 -4.881 1.00 0.00 S ATOM 0 H CYS A 6 1.082 -0.478 -4.551 1.00 0.00 H new ATOM 0 HA CYS A 6 3.140 -1.185 -2.432 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.501 -0.793 -5.449 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.618 -1.556 -4.335 1.00 0.00 H new ATOM 84 N ASN A 7 2.447 1.534 -2.608 1.00 0.00 N ATOM 85 CA ASN A 7 2.749 2.995 -2.459 1.00 0.00 C ATOM 86 C ASN A 7 1.741 3.640 -1.496 1.00 0.00 C ATOM 87 O ASN A 7 0.907 4.438 -1.896 1.00 0.00 O ATOM 88 CB ASN A 7 2.610 3.598 -3.862 1.00 0.00 C ATOM 89 CG ASN A 7 3.365 4.931 -3.918 1.00 0.00 C ATOM 90 OD1 ASN A 7 3.319 5.714 -2.987 1.00 0.00 O ATOM 91 ND2 ASN A 7 4.068 5.224 -4.973 1.00 0.00 N ATOM 0 H ASN A 7 1.596 1.224 -2.139 1.00 0.00 H new ATOM 0 HA ASN A 7 3.746 3.165 -2.052 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.009 2.910 -4.607 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.558 3.753 -4.101 1.00 0.00 H new ATOM 0 HD21 ASN A 7 4.577 6.107 -5.017 1.00 0.00 H new ATOM 0 HD22 ASN A 7 4.110 4.571 -5.756 1.00 0.00 H new ATOM 98 N CYS A 8 1.802 3.298 -0.238 1.00 0.00 N ATOM 99 CA CYS A 8 0.843 3.892 0.750 1.00 0.00 C ATOM 100 C CYS A 8 1.511 4.990 1.551 1.00 0.00 C ATOM 101 O CYS A 8 0.902 5.982 1.901 1.00 0.00 O ATOM 102 CB CYS A 8 0.468 2.759 1.726 1.00 0.00 C ATOM 103 SG CYS A 8 1.722 2.618 3.059 1.00 0.00 S ATOM 0 H CYS A 8 2.471 2.635 0.152 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.020 4.310 0.232 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.512 2.955 2.160 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.395 1.815 1.186 1.00 0.00 H new ATOM 108 N CYS A 9 2.741 4.766 1.915 1.00 0.00 N ATOM 109 CA CYS A 9 3.449 5.718 2.784 1.00 0.00 C ATOM 110 C CYS A 9 4.953 5.690 2.473 1.00 0.00 C ATOM 111 O CYS A 9 5.442 4.721 1.923 1.00 0.00 O ATOM 112 CB CYS A 9 3.160 5.154 4.189 1.00 0.00 C ATOM 113 SG CYS A 9 1.534 4.295 4.215 1.00 0.00 S ATOM 0 H CYS A 9 3.286 3.949 1.638 1.00 0.00 H new ATOM 0 HA CYS A 9 3.137 6.756 2.665 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.949 4.460 4.478 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.163 5.963 4.920 1.00 0.00 H new ATOM 118 N PRO A 10 5.644 6.744 2.838 1.00 0.00 N ATOM 119 CA PRO A 10 7.112 6.821 2.586 1.00 0.00 C ATOM 120 C PRO A 10 7.905 5.902 3.536 1.00 0.00 C ATOM 121 O PRO A 10 8.880 6.310 4.140 1.00 0.00 O ATOM 122 CB PRO A 10 7.439 8.291 2.848 1.00 0.00 C ATOM 123 CG PRO A 10 6.373 8.770 3.783 1.00 0.00 C ATOM 124 CD PRO A 10 5.137 7.949 3.515 1.00 0.00 C ATOM 0 HA PRO A 10 7.380 6.492 1.582 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.429 8.401 3.290 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.438 8.866 1.922 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.692 8.657 4.819 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.172 9.830 3.625 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.618 7.698 4.440 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.428 8.490 2.888 1.00 0.00 H new ATOM 132 N ASN A 11 7.501 4.663 3.672 1.00 0.00 N ATOM 133 CA ASN A 11 8.234 3.721 4.576 1.00 0.00 C ATOM 134 C ASN A 11 7.885 2.270 4.221 1.00 0.00 C ATOM 135 O ASN A 11 7.567 1.475 5.078 1.00 0.00 O ATOM 136 CB ASN A 11 7.760 4.066 5.994 1.00 0.00 C ATOM 137 CG ASN A 11 8.940 4.607 6.809 1.00 0.00 C ATOM 138 OD1 ASN A 11 9.948 3.944 6.957 1.00 0.00 O ATOM 139 ND2 ASN A 11 8.857 5.790 7.348 1.00 0.00 N ATOM 0 H ASN A 11 6.693 4.262 3.195 1.00 0.00 H new ATOM 0 HA ASN A 11 9.316 3.818 4.482 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.963 4.808 5.952 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.346 3.180 6.476 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.637 6.158 7.893 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.012 6.348 7.225 1.00 0.00 H new ATOM 146 N MET A 12 7.935 1.923 2.956 1.00 0.00 N ATOM 147 CA MET A 12 7.602 0.522 2.548 1.00 0.00 C ATOM 148 C MET A 12 8.316 0.167 1.242 1.00 0.00 C ATOM 149 O MET A 12 8.034 0.727 0.198 1.00 0.00 O ATOM 150 CB MET A 12 6.081 0.511 2.348 1.00 0.00 C ATOM 151 CG MET A 12 5.611 -0.914 2.045 1.00 0.00 C ATOM 152 SD MET A 12 3.956 -1.162 2.727 1.00 0.00 S ATOM 153 CE MET A 12 4.195 -2.863 3.298 1.00 0.00 C ATOM 0 H MET A 12 8.191 2.548 2.192 1.00 0.00 H new ATOM 0 HA MET A 12 7.919 -0.208 3.293 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.584 0.886 3.243 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.807 1.176 1.529 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.601 -1.084 0.968 1.00 0.00 H new ATOM 0 HG3 MET A 12 6.305 -1.636 2.475 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.229 -3.302 3.548 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.666 -3.449 2.509 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.834 -2.864 4.181 1.00 0.00 H new ATOM 163 N SER A 13 9.228 -0.765 1.287 1.00 0.00 N ATOM 164 CA SER A 13 9.958 -1.162 0.045 1.00 0.00 C ATOM 165 C SER A 13 9.276 -2.381 -0.602 1.00 0.00 C ATOM 166 O SER A 13 9.918 -3.355 -0.945 1.00 0.00 O ATOM 167 CB SER A 13 11.381 -1.521 0.501 1.00 0.00 C ATOM 168 OG SER A 13 11.705 -0.809 1.700 1.00 0.00 O ATOM 0 H SER A 13 9.501 -1.270 2.130 1.00 0.00 H new ATOM 0 HA SER A 13 9.964 -0.364 -0.698 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.456 -2.595 0.674 1.00 0.00 H new ATOM 0 HB3 SER A 13 12.096 -1.274 -0.283 1.00 0.00 H new ATOM 0 HG SER A 13 12.613 -1.044 1.985 1.00 0.00 H new ATOM 174 N GLY A 14 7.980 -2.335 -0.768 1.00 0.00 N ATOM 175 CA GLY A 14 7.263 -3.489 -1.387 1.00 0.00 C ATOM 176 C GLY A 14 5.781 -3.143 -1.562 1.00 0.00 C ATOM 177 O GLY A 14 5.435 -2.124 -2.136 1.00 0.00 O ATOM 0 H GLY A 14 7.387 -1.549 -0.502 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.707 -3.729 -2.353 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.368 -4.374 -0.759 1.00 0.00 H new ATOM 181 N CYS A 15 4.900 -3.977 -1.074 1.00 0.00 N ATOM 182 CA CYS A 15 3.434 -3.701 -1.217 1.00 0.00 C ATOM 183 C CYS A 15 2.699 -3.991 0.097 1.00 0.00 C ATOM 184 O CYS A 15 3.151 -4.774 0.911 1.00 0.00 O ATOM 185 CB CYS A 15 2.952 -4.649 -2.317 1.00 0.00 C ATOM 186 SG CYS A 15 3.898 -4.354 -3.836 1.00 0.00 S ATOM 0 H CYS A 15 5.130 -4.840 -0.581 1.00 0.00 H new ATOM 0 HA CYS A 15 3.241 -2.657 -1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.073 -5.684 -1.997 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.889 -4.495 -2.503 1.00 0.00 H new ATOM 191 N GLY A 16 1.569 -3.360 0.301 1.00 0.00 N ATOM 192 CA GLY A 16 0.790 -3.590 1.557 1.00 0.00 C ATOM 193 C GLY A 16 -0.705 -3.653 1.227 1.00 0.00 C ATOM 194 O GLY A 16 -1.107 -3.555 0.075 1.00 0.00 O ATOM 0 H GLY A 16 1.152 -2.694 -0.349 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.108 -4.519 2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.983 -2.788 2.269 1.00 0.00 H new ATOM 198 N VAL A 17 -1.534 -3.813 2.222 1.00 0.00 N ATOM 199 CA VAL A 17 -3.008 -3.885 1.966 1.00 0.00 C ATOM 200 C VAL A 17 -3.613 -2.476 1.934 1.00 0.00 C ATOM 201 O VAL A 17 -3.372 -1.667 2.813 1.00 0.00 O ATOM 202 CB VAL A 17 -3.587 -4.699 3.131 1.00 0.00 C ATOM 203 CG1 VAL A 17 -5.043 -5.063 2.829 1.00 0.00 C ATOM 204 CG2 VAL A 17 -2.782 -5.987 3.325 1.00 0.00 C ATOM 0 H VAL A 17 -1.259 -3.897 3.201 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.233 -4.346 1.004 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.534 -4.099 4.039 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.453 -5.641 3.657 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.626 -4.152 2.699 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.088 -5.656 1.915 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.201 -6.557 4.154 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.827 -6.585 2.415 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.744 -5.738 3.545 1.00 0.00 H new ATOM 214 N CYS A 18 -4.406 -2.183 0.937 1.00 0.00 N ATOM 215 CA CYS A 18 -5.045 -0.835 0.831 1.00 0.00 C ATOM 216 C CYS A 18 -6.569 -0.990 0.734 1.00 0.00 C ATOM 217 O CYS A 18 -7.074 -1.676 -0.136 1.00 0.00 O ATOM 218 CB CYS A 18 -4.488 -0.227 -0.461 1.00 0.00 C ATOM 219 SG CYS A 18 -3.007 0.754 -0.097 1.00 0.00 S ATOM 0 H CYS A 18 -4.642 -2.827 0.182 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.835 -0.207 1.697 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.245 -1.019 -1.170 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.244 0.401 -0.932 1.00 0.00 H new ATOM 224 N CYS A 19 -7.310 -0.371 1.623 1.00 0.00 N ATOM 225 CA CYS A 19 -8.809 -0.490 1.569 1.00 0.00 C ATOM 226 C CYS A 19 -9.461 0.881 1.290 1.00 0.00 C ATOM 227 O CYS A 19 -10.667 0.981 1.136 1.00 0.00 O ATOM 228 CB CYS A 19 -9.215 -1.003 2.951 1.00 0.00 C ATOM 229 SG CYS A 19 -8.474 -2.634 3.246 1.00 0.00 S ATOM 0 H CYS A 19 -6.948 0.209 2.380 1.00 0.00 H new ATOM 0 HA CYS A 19 -9.134 -1.156 0.769 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.889 -0.302 3.719 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -10.301 -1.069 3.020 1.00 0.00 H new ATOM 234 N ARG A 20 -8.681 1.933 1.221 1.00 0.00 N ATOM 235 CA ARG A 20 -9.255 3.290 0.946 1.00 0.00 C ATOM 236 C ARG A 20 -8.816 3.759 -0.451 1.00 0.00 C ATOM 237 O ARG A 20 -7.644 3.695 -0.787 1.00 0.00 O ATOM 238 CB ARG A 20 -8.673 4.212 2.024 1.00 0.00 C ATOM 239 CG ARG A 20 -8.938 3.626 3.418 1.00 0.00 C ATOM 240 CD ARG A 20 -8.052 4.334 4.457 1.00 0.00 C ATOM 241 NE ARG A 20 -8.957 5.281 5.167 1.00 0.00 N ATOM 242 CZ ARG A 20 -8.478 6.382 5.725 1.00 0.00 C ATOM 243 NH1 ARG A 20 -7.197 6.671 5.646 1.00 0.00 N ATOM 244 NH2 ARG A 20 -9.287 7.190 6.355 1.00 0.00 N ATOM 0 H ARG A 20 -7.669 1.911 1.344 1.00 0.00 H new ATOM 0 HA ARG A 20 -10.345 3.289 0.969 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.601 4.333 1.870 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.120 5.203 1.946 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.989 3.747 3.680 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.731 2.556 3.418 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.610 3.618 5.150 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.229 4.862 3.977 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.955 5.079 5.224 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.562 6.044 5.151 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.838 7.522 6.079 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.281 6.971 6.415 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.925 8.040 6.787 1.00 0.00 H new ATOM 258 N PHE A 21 -9.731 4.226 -1.265 1.00 0.00 N ATOM 259 CA PHE A 21 -9.350 4.688 -2.634 1.00 0.00 C ATOM 260 C PHE A 21 -10.126 5.955 -3.009 1.00 0.00 C ATOM 261 O PHE A 21 -11.334 5.948 -2.878 1.00 0.00 O ATOM 262 CB PHE A 21 -9.721 3.531 -3.568 1.00 0.00 C ATOM 263 CG PHE A 21 -8.724 2.409 -3.398 1.00 0.00 C ATOM 264 CD1 PHE A 21 -7.532 2.408 -4.135 1.00 0.00 C ATOM 265 CD2 PHE A 21 -8.989 1.368 -2.499 1.00 0.00 C ATOM 266 CE1 PHE A 21 -6.609 1.370 -3.968 1.00 0.00 C ATOM 267 CE2 PHE A 21 -8.065 0.329 -2.337 1.00 0.00 C ATOM 268 CZ PHE A 21 -6.875 0.328 -3.070 1.00 0.00 C ATOM 269 OXT PHE A 21 -9.496 6.904 -3.434 1.00 0.00 O ATOM 0 H PHE A 21 -10.723 4.307 -1.040 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.291 4.938 -2.699 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -10.727 3.176 -3.343 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -9.728 3.873 -4.603 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.326 3.208 -4.831 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -9.907 1.367 -1.930 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.689 1.372 -4.533 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.272 -0.473 -1.644 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.162 -0.474 -2.945 1.00 0.00 H new TER 279 PHE A 21