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+ -112:sc= 0.0999 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0.0017) USER MOD Single : A 11 ASN : amide:sc= -0.385 X(o=-0.38,f=-0.34) USER MOD Single : A 12 MET CE :methyl -140:sc= -0.352 (180deg=-0.602) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.664 -2.662 0.898 1.00 0.00 N ATOM 2 CA GLY A 1 -12.779 -3.838 0.650 1.00 0.00 C ATOM 3 C GLY A 1 -11.309 -3.393 0.649 1.00 0.00 C ATOM 4 O GLY A 1 -11.011 -2.215 0.615 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.118 -2.759 1.829 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.097 -1.790 0.879 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.395 -2.616 0.160 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.939 -4.594 1.419 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.030 -4.298 -0.306 1.00 0.00 H new ATOM 10 N CYS A 2 -10.386 -4.322 0.676 1.00 0.00 N ATOM 11 CA CYS A 2 -8.935 -3.951 0.668 1.00 0.00 C ATOM 12 C CYS A 2 -8.233 -4.615 -0.515 1.00 0.00 C ATOM 13 O CYS A 2 -8.464 -5.769 -0.810 1.00 0.00 O ATOM 14 CB CYS A 2 -8.386 -4.491 1.988 1.00 0.00 C ATOM 15 SG CYS A 2 -7.607 -3.142 2.913 1.00 0.00 S ATOM 0 H CYS A 2 -10.574 -5.324 0.703 1.00 0.00 H new ATOM 0 HA CYS A 2 -8.779 -2.877 0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.191 -4.932 2.576 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.661 -5.282 1.797 1.00 0.00 H new ATOM 20 N ARG A 3 -7.383 -3.891 -1.193 1.00 0.00 N ATOM 21 CA ARG A 3 -6.661 -4.473 -2.365 1.00 0.00 C ATOM 22 C ARG A 3 -5.144 -4.395 -2.128 1.00 0.00 C ATOM 23 O ARG A 3 -4.672 -3.576 -1.359 1.00 0.00 O ATOM 24 CB ARG A 3 -7.070 -3.602 -3.568 1.00 0.00 C ATOM 25 CG ARG A 3 -7.273 -4.491 -4.792 1.00 0.00 C ATOM 26 CD ARG A 3 -8.209 -3.802 -5.798 1.00 0.00 C ATOM 27 NE ARG A 3 -8.103 -4.605 -7.052 1.00 0.00 N ATOM 28 CZ ARG A 3 -8.722 -4.227 -8.147 1.00 0.00 C ATOM 29 NH1 ARG A 3 -9.460 -3.147 -8.169 1.00 0.00 N ATOM 30 NH2 ARG A 3 -8.592 -4.936 -9.228 1.00 0.00 N ATOM 0 H ARG A 3 -7.156 -2.918 -0.986 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.909 -5.522 -2.529 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.988 -3.059 -3.343 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.301 -2.857 -3.770 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.312 -4.700 -5.262 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.695 -5.449 -4.489 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.235 -3.782 -5.430 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.911 -2.767 -5.967 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.543 -5.458 -7.059 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.562 -2.582 -7.326 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.933 -2.870 -9.029 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.014 -5.776 -9.220 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.068 -4.652 -10.084 1.00 0.00 H new ATOM 44 N PHE A 4 -4.375 -5.229 -2.777 1.00 0.00 N ATOM 45 CA PHE A 4 -2.892 -5.188 -2.577 1.00 0.00 C ATOM 46 C PHE A 4 -2.287 -4.094 -3.457 1.00 0.00 C ATOM 47 O PHE A 4 -2.582 -3.996 -4.634 1.00 0.00 O ATOM 48 CB PHE A 4 -2.398 -6.570 -3.020 1.00 0.00 C ATOM 49 CG PHE A 4 -1.117 -6.918 -2.298 1.00 0.00 C ATOM 50 CD1 PHE A 4 -1.134 -7.189 -0.924 1.00 0.00 C ATOM 51 CD2 PHE A 4 0.092 -6.970 -3.006 1.00 0.00 C ATOM 52 CE1 PHE A 4 0.055 -7.515 -0.259 1.00 0.00 C ATOM 53 CE2 PHE A 4 1.283 -7.298 -2.339 1.00 0.00 C ATOM 54 CZ PHE A 4 1.263 -7.568 -0.965 1.00 0.00 C ATOM 0 H PHE A 4 -4.706 -5.935 -3.435 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.611 -4.968 -1.547 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.159 -7.322 -2.810 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.231 -6.577 -4.097 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.064 -7.147 -0.377 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.107 -6.758 -4.065 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.040 -7.726 0.800 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.214 -7.342 -2.885 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.179 -7.817 -0.450 1.00 0.00 H new ATOM 64 N CYS A 5 -1.457 -3.257 -2.890 1.00 0.00 N ATOM 65 CA CYS A 5 -0.845 -2.153 -3.696 1.00 0.00 C ATOM 66 C CYS A 5 0.592 -1.883 -3.237 1.00 0.00 C ATOM 67 O CYS A 5 1.006 -2.315 -2.174 1.00 0.00 O ATOM 68 CB CYS A 5 -1.759 -0.935 -3.459 1.00 0.00 C ATOM 69 SG CYS A 5 -1.165 0.045 -2.050 1.00 0.00 S ATOM 0 H CYS A 5 -1.176 -3.288 -1.910 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.777 -2.398 -4.756 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.787 -0.314 -4.355 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.779 -1.270 -3.272 1.00 0.00 H new ATOM 74 N CYS A 6 1.354 -1.181 -4.033 1.00 0.00 N ATOM 75 CA CYS A 6 2.769 -0.887 -3.648 1.00 0.00 C ATOM 76 C CYS A 6 2.974 0.623 -3.460 1.00 0.00 C ATOM 77 O CYS A 6 3.950 1.183 -3.911 1.00 0.00 O ATOM 78 CB CYS A 6 3.623 -1.416 -4.807 1.00 0.00 C ATOM 79 SG CYS A 6 3.102 -3.101 -5.220 1.00 0.00 S ATOM 0 H CYS A 6 1.060 -0.798 -4.932 1.00 0.00 H new ATOM 0 HA CYS A 6 3.041 -1.356 -2.702 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.517 -0.768 -5.677 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.677 -1.407 -4.530 1.00 0.00 H new ATOM 84 N ASN A 7 2.055 1.280 -2.789 1.00 0.00 N ATOM 85 CA ASN A 7 2.186 2.760 -2.557 1.00 0.00 C ATOM 86 C ASN A 7 1.045 3.268 -1.662 1.00 0.00 C ATOM 87 O ASN A 7 0.445 4.294 -1.927 1.00 0.00 O ATOM 88 CB ASN A 7 2.101 3.401 -3.950 1.00 0.00 C ATOM 89 CG ASN A 7 3.136 4.519 -4.051 1.00 0.00 C ATOM 90 OD1 ASN A 7 3.075 5.491 -3.324 1.00 0.00 O ATOM 91 ND2 ASN A 7 4.103 4.427 -4.920 1.00 0.00 N ATOM 0 H ASN A 7 1.217 0.856 -2.390 1.00 0.00 H new ATOM 0 HA ASN A 7 3.119 3.009 -2.052 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.281 2.651 -4.720 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.100 3.799 -4.120 1.00 0.00 H new ATOM 0 HD21 ASN A 7 4.801 5.167 -4.986 1.00 0.00 H new ATOM 0 HD22 ASN A 7 4.161 3.614 -5.534 1.00 0.00 H new ATOM 98 N CYS A 8 0.743 2.566 -0.600 1.00 0.00 N ATOM 99 CA CYS A 8 -0.358 3.027 0.309 1.00 0.00 C ATOM 100 C CYS A 8 0.110 4.195 1.153 1.00 0.00 C ATOM 101 O CYS A 8 -0.638 5.101 1.460 1.00 0.00 O ATOM 102 CB CYS A 8 -0.657 1.850 1.259 1.00 0.00 C ATOM 103 SG CYS A 8 0.504 1.868 2.681 1.00 0.00 S ATOM 0 H CYS A 8 1.205 1.700 -0.322 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.228 3.334 -0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.684 1.916 1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.568 0.907 0.720 1.00 0.00 H new ATOM 108 N CYS A 9 1.328 4.123 1.601 1.00 0.00 N ATOM 109 CA CYS A 9 1.850 5.149 2.515 1.00 0.00 C ATOM 110 C CYS A 9 3.363 5.289 2.315 1.00 0.00 C ATOM 111 O CYS A 9 4.016 4.341 1.913 1.00 0.00 O ATOM 112 CB CYS A 9 1.514 4.559 3.901 1.00 0.00 C ATOM 113 SG CYS A 9 0.011 3.499 3.806 1.00 0.00 S ATOM 0 H CYS A 9 1.988 3.382 1.364 1.00 0.00 H new ATOM 0 HA CYS A 9 1.433 6.145 2.368 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.357 3.973 4.267 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.352 5.365 4.616 1.00 0.00 H new ATOM 118 N PRO A 10 3.877 6.462 2.599 1.00 0.00 N ATOM 119 CA PRO A 10 5.338 6.715 2.432 1.00 0.00 C ATOM 120 C PRO A 10 6.159 5.946 3.485 1.00 0.00 C ATOM 121 O PRO A 10 6.888 6.529 4.266 1.00 0.00 O ATOM 122 CB PRO A 10 5.459 8.226 2.627 1.00 0.00 C ATOM 123 CG PRO A 10 4.270 8.608 3.452 1.00 0.00 C ATOM 124 CD PRO A 10 3.166 7.651 3.090 1.00 0.00 C ATOM 0 HA PRO A 10 5.721 6.381 1.468 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.389 8.485 3.132 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.460 8.748 1.670 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.501 8.547 4.515 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.972 9.637 3.249 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.542 7.416 3.952 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.510 8.068 2.326 1.00 0.00 H new ATOM 132 N ASN A 11 6.051 4.639 3.503 1.00 0.00 N ATOM 133 CA ASN A 11 6.823 3.823 4.492 1.00 0.00 C ATOM 134 C ASN A 11 7.086 2.418 3.937 1.00 0.00 C ATOM 135 O ASN A 11 8.194 1.929 3.967 1.00 0.00 O ATOM 136 CB ASN A 11 5.930 3.733 5.736 1.00 0.00 C ATOM 137 CG ASN A 11 6.162 4.946 6.638 1.00 0.00 C ATOM 138 OD1 ASN A 11 5.252 5.712 6.879 1.00 0.00 O ATOM 139 ND2 ASN A 11 7.339 5.153 7.157 1.00 0.00 N ATOM 0 H ASN A 11 5.458 4.100 2.872 1.00 0.00 H new ATOM 0 HA ASN A 11 7.791 4.272 4.713 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.882 3.686 5.439 1.00 0.00 H new ATOM 0 HB3 ASN A 11 6.147 2.816 6.284 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.494 5.958 7.765 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.105 4.511 6.956 1.00 0.00 H new ATOM 146 N MET A 12 6.067 1.761 3.436 1.00 0.00 N ATOM 147 CA MET A 12 6.257 0.384 2.886 1.00 0.00 C ATOM 148 C MET A 12 7.027 0.431 1.564 1.00 0.00 C ATOM 149 O MET A 12 6.467 0.722 0.522 1.00 0.00 O ATOM 150 CB MET A 12 4.839 -0.165 2.661 1.00 0.00 C ATOM 151 CG MET A 12 4.498 -1.170 3.762 1.00 0.00 C ATOM 152 SD MET A 12 5.504 -2.664 3.554 1.00 0.00 S ATOM 153 CE MET A 12 6.433 -2.533 5.105 1.00 0.00 C ATOM 0 H MET A 12 5.113 2.120 3.385 1.00 0.00 H new ATOM 0 HA MET A 12 6.834 -0.244 3.564 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.117 0.652 2.664 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.774 -0.644 1.684 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.683 -0.728 4.741 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.439 -1.424 3.721 1.00 0.00 H new ATOM 0 HE1 MET A 12 7.472 -2.812 4.931 1.00 0.00 H new ATOM 0 HE2 MET A 12 6.389 -1.507 5.470 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.997 -3.201 5.848 1.00 0.00 H new ATOM 163 N SER A 13 8.299 0.135 1.590 1.00 0.00 N ATOM 164 CA SER A 13 9.094 0.146 0.323 1.00 0.00 C ATOM 165 C SER A 13 8.841 -1.159 -0.446 1.00 0.00 C ATOM 166 O SER A 13 9.754 -1.890 -0.772 1.00 0.00 O ATOM 167 CB SER A 13 10.558 0.246 0.769 1.00 0.00 C ATOM 168 OG SER A 13 11.104 1.500 0.363 1.00 0.00 O ATOM 0 H SER A 13 8.822 -0.113 2.430 1.00 0.00 H new ATOM 0 HA SER A 13 8.825 0.969 -0.339 1.00 0.00 H new ATOM 0 HB2 SER A 13 10.625 0.144 1.852 1.00 0.00 H new ATOM 0 HB3 SER A 13 11.136 -0.570 0.335 1.00 0.00 H new ATOM 0 HG SER A 13 12.039 1.559 0.652 1.00 0.00 H new ATOM 174 N GLY A 14 7.602 -1.453 -0.740 1.00 0.00 N ATOM 175 CA GLY A 14 7.285 -2.702 -1.492 1.00 0.00 C ATOM 176 C GLY A 14 5.784 -2.750 -1.777 1.00 0.00 C ATOM 177 O GLY A 14 5.221 -1.816 -2.316 1.00 0.00 O ATOM 0 H GLY A 14 6.795 -0.881 -0.491 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.846 -2.730 -2.426 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.585 -3.575 -0.913 1.00 0.00 H new ATOM 181 N CYS A 15 5.128 -3.820 -1.412 1.00 0.00 N ATOM 182 CA CYS A 15 3.655 -3.925 -1.657 1.00 0.00 C ATOM 183 C CYS A 15 2.954 -4.453 -0.405 1.00 0.00 C ATOM 184 O CYS A 15 3.516 -5.222 0.351 1.00 0.00 O ATOM 185 CB CYS A 15 3.510 -4.913 -2.821 1.00 0.00 C ATOM 186 SG CYS A 15 4.421 -4.290 -4.260 1.00 0.00 S ATOM 0 H CYS A 15 5.548 -4.629 -0.954 1.00 0.00 H new ATOM 0 HA CYS A 15 3.203 -2.961 -1.891 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.892 -5.892 -2.531 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.457 -5.044 -3.072 1.00 0.00 H new ATOM 191 N GLY A 16 1.733 -4.046 -0.179 1.00 0.00 N ATOM 192 CA GLY A 16 0.996 -4.527 1.026 1.00 0.00 C ATOM 193 C GLY A 16 -0.513 -4.378 0.810 1.00 0.00 C ATOM 194 O GLY A 16 -0.967 -4.062 -0.279 1.00 0.00 O ATOM 0 H GLY A 16 1.215 -3.402 -0.776 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.243 -5.571 1.221 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.304 -3.957 1.903 1.00 0.00 H new ATOM 198 N VAL A 17 -1.291 -4.603 1.836 1.00 0.00 N ATOM 199 CA VAL A 17 -2.774 -4.478 1.699 1.00 0.00 C ATOM 200 C VAL A 17 -3.177 -3.001 1.780 1.00 0.00 C ATOM 201 O VAL A 17 -2.826 -2.301 2.716 1.00 0.00 O ATOM 202 CB VAL A 17 -3.362 -5.271 2.873 1.00 0.00 C ATOM 203 CG1 VAL A 17 -4.889 -5.287 2.769 1.00 0.00 C ATOM 204 CG2 VAL A 17 -2.845 -6.712 2.829 1.00 0.00 C ATOM 0 H VAL A 17 -0.964 -4.868 2.765 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.137 -4.859 0.744 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.062 -4.800 3.809 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.305 -5.851 3.604 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.266 -4.265 2.798 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.185 -5.757 1.831 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.264 -7.274 3.664 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.146 -7.178 1.891 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.757 -6.711 2.901 1.00 0.00 H new ATOM 214 N CYS A 18 -3.906 -2.522 0.808 1.00 0.00 N ATOM 215 CA CYS A 18 -4.333 -1.088 0.813 1.00 0.00 C ATOM 216 C CYS A 18 -5.854 -0.995 0.693 1.00 0.00 C ATOM 217 O CYS A 18 -6.450 -1.530 -0.229 1.00 0.00 O ATOM 218 CB CYS A 18 -3.661 -0.470 -0.419 1.00 0.00 C ATOM 219 SG CYS A 18 -1.900 -0.888 -0.423 1.00 0.00 S ATOM 0 H CYS A 18 -4.227 -3.063 0.005 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.051 -0.574 1.732 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.135 -0.840 -1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.788 0.613 -0.411 1.00 0.00 H new ATOM 224 N CYS A 19 -6.490 -0.317 1.609 1.00 0.00 N ATOM 225 CA CYS A 19 -7.978 -0.180 1.547 1.00 0.00 C ATOM 226 C CYS A 19 -8.342 1.162 0.905 1.00 0.00 C ATOM 227 O CYS A 19 -9.121 1.222 -0.024 1.00 0.00 O ATOM 228 CB CYS A 19 -8.460 -0.238 3.000 1.00 0.00 C ATOM 229 SG CYS A 19 -9.127 -1.884 3.347 1.00 0.00 S ATOM 0 H CYS A 19 -6.045 0.149 2.400 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.442 -0.964 0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.635 -0.018 3.677 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.224 0.520 3.172 1.00 0.00 H new ATOM 234 N ARG A 20 -7.771 2.233 1.392 1.00 0.00 N ATOM 235 CA ARG A 20 -8.064 3.579 0.810 1.00 0.00 C ATOM 236 C ARG A 20 -6.824 4.109 0.076 1.00 0.00 C ATOM 237 O ARG A 20 -5.718 3.656 0.321 1.00 0.00 O ATOM 238 CB ARG A 20 -8.408 4.467 2.007 1.00 0.00 C ATOM 239 CG ARG A 20 -9.517 3.806 2.842 1.00 0.00 C ATOM 240 CD ARG A 20 -10.412 4.875 3.472 1.00 0.00 C ATOM 241 NE ARG A 20 -11.227 4.133 4.492 1.00 0.00 N ATOM 242 CZ ARG A 20 -12.537 4.007 4.382 1.00 0.00 C ATOM 243 NH1 ARG A 20 -13.194 4.556 3.388 1.00 0.00 N ATOM 244 NH2 ARG A 20 -13.188 3.329 5.291 1.00 0.00 N ATOM 0 H ARG A 20 -7.112 2.234 2.170 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.878 3.552 0.085 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.522 4.624 2.622 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.735 5.448 1.662 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.114 3.147 2.211 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.075 3.186 3.622 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.820 5.665 3.935 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.048 5.350 2.725 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.755 3.714 5.293 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.693 5.093 2.680 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.206 4.446 3.323 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.684 2.907 6.071 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.200 3.222 5.220 1.00 0.00 H new ATOM 258 N PHE A 21 -7.000 5.052 -0.820 1.00 0.00 N ATOM 259 CA PHE A 21 -5.831 5.607 -1.577 1.00 0.00 C ATOM 260 C PHE A 21 -5.884 7.142 -1.599 1.00 0.00 C ATOM 261 O PHE A 21 -4.839 7.747 -1.766 1.00 0.00 O ATOM 262 CB PHE A 21 -5.967 5.050 -3.002 1.00 0.00 C ATOM 263 CG PHE A 21 -5.728 3.558 -3.011 1.00 0.00 C ATOM 264 CD1 PHE A 21 -6.752 2.686 -2.618 1.00 0.00 C ATOM 265 CD2 PHE A 21 -4.488 3.051 -3.405 1.00 0.00 C ATOM 266 CE1 PHE A 21 -6.536 1.305 -2.625 1.00 0.00 C ATOM 267 CE2 PHE A 21 -4.269 1.669 -3.411 1.00 0.00 C ATOM 268 CZ PHE A 21 -5.291 0.796 -3.019 1.00 0.00 C ATOM 269 OXT PHE A 21 -6.965 7.689 -1.448 1.00 0.00 O ATOM 0 H PHE A 21 -7.903 5.462 -1.060 1.00 0.00 H new ATOM 0 HA PHE A 21 -4.883 5.327 -1.118 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.962 5.267 -3.391 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.253 5.543 -3.661 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.709 3.081 -2.310 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.699 3.725 -3.705 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.326 0.632 -2.328 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.311 1.276 -3.718 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.120 -0.270 -3.020 1.00 0.00 H new TER 279 PHE A 21