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+ -144:sc= 0.0207 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.38 X(o=0.38,f=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl 175:sc= -0.278 (180deg=-0.355) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.490 -3.048 -1.855 1.00 0.00 N ATOM 2 CA GLY A 1 -12.935 -3.986 -0.832 1.00 0.00 C ATOM 3 C GLY A 1 -11.511 -3.545 -0.465 1.00 0.00 C ATOM 4 O GLY A 1 -11.239 -2.369 -0.336 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.507 -2.911 -1.685 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.001 -2.132 -1.788 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.349 -3.447 -2.805 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.567 -3.991 0.056 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.925 -5.004 -1.222 1.00 0.00 H new ATOM 10 N CYS A 2 -10.599 -4.477 -0.311 1.00 0.00 N ATOM 11 CA CYS A 2 -9.193 -4.098 0.030 1.00 0.00 C ATOM 12 C CYS A 2 -8.258 -4.538 -1.094 1.00 0.00 C ATOM 13 O CYS A 2 -8.346 -5.651 -1.579 1.00 0.00 O ATOM 14 CB CYS A 2 -8.867 -4.840 1.328 1.00 0.00 C ATOM 15 SG CYS A 2 -9.706 -4.016 2.710 1.00 0.00 S ATOM 0 H CYS A 2 -10.768 -5.478 -0.406 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.073 -3.022 0.152 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.189 -5.879 1.258 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.790 -4.851 1.495 1.00 0.00 H new ATOM 20 N ARG A 3 -7.374 -3.678 -1.519 1.00 0.00 N ATOM 21 CA ARG A 3 -6.447 -4.046 -2.627 1.00 0.00 C ATOM 22 C ARG A 3 -4.987 -3.984 -2.165 1.00 0.00 C ATOM 23 O ARG A 3 -4.644 -3.257 -1.253 1.00 0.00 O ATOM 24 CB ARG A 3 -6.701 -2.998 -3.715 1.00 0.00 C ATOM 25 CG ARG A 3 -6.474 -3.620 -5.096 1.00 0.00 C ATOM 26 CD ARG A 3 -7.260 -2.821 -6.147 1.00 0.00 C ATOM 27 NE ARG A 3 -6.235 -2.039 -6.909 1.00 0.00 N ATOM 28 CZ ARG A 3 -6.584 -1.316 -7.944 1.00 0.00 C ATOM 29 NH1 ARG A 3 -7.830 -1.274 -8.331 1.00 0.00 N ATOM 30 NH2 ARG A 3 -5.675 -0.652 -8.608 1.00 0.00 N ATOM 0 H ARG A 3 -7.253 -2.736 -1.147 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.620 -5.064 -2.977 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.721 -2.621 -3.639 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.035 -2.146 -3.575 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.411 -3.616 -5.339 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.798 -4.661 -5.097 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.817 -3.485 -6.808 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.986 -2.159 -5.674 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.257 -2.070 -6.620 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.539 -1.806 -7.827 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.095 -0.709 -9.138 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -4.698 -0.698 -8.320 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -5.943 -0.088 -9.415 1.00 0.00 H new ATOM 44 N PHE A 4 -4.128 -4.732 -2.802 1.00 0.00 N ATOM 45 CA PHE A 4 -2.685 -4.713 -2.422 1.00 0.00 C ATOM 46 C PHE A 4 -1.962 -3.686 -3.294 1.00 0.00 C ATOM 47 O PHE A 4 -2.087 -3.703 -4.502 1.00 0.00 O ATOM 48 CB PHE A 4 -2.184 -6.133 -2.721 1.00 0.00 C ATOM 49 CG PHE A 4 -1.117 -6.541 -1.729 1.00 0.00 C ATOM 50 CD1 PHE A 4 -1.328 -6.373 -0.358 1.00 0.00 C ATOM 51 CD2 PHE A 4 0.087 -7.093 -2.188 1.00 0.00 C ATOM 52 CE1 PHE A 4 -0.338 -6.758 0.556 1.00 0.00 C ATOM 53 CE2 PHE A 4 1.077 -7.480 -1.273 1.00 0.00 C ATOM 54 CZ PHE A 4 0.864 -7.308 0.098 1.00 0.00 C ATOM 0 H PHE A 4 -4.363 -5.358 -3.572 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.514 -4.441 -1.380 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.017 -6.835 -2.677 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.783 -6.177 -3.734 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.254 -5.946 -0.003 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.252 -7.220 -3.248 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.503 -6.630 1.616 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.002 -7.910 -1.627 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.628 -7.600 0.804 1.00 0.00 H new ATOM 64 N CYS A 5 -1.226 -2.783 -2.701 1.00 0.00 N ATOM 65 CA CYS A 5 -0.519 -1.745 -3.518 1.00 0.00 C ATOM 66 C CYS A 5 0.951 -1.620 -3.092 1.00 0.00 C ATOM 67 O CYS A 5 1.295 -1.831 -1.945 1.00 0.00 O ATOM 68 CB CYS A 5 -1.259 -0.424 -3.243 1.00 0.00 C ATOM 69 SG CYS A 5 -2.949 -0.749 -2.678 1.00 0.00 S ATOM 0 H CYS A 5 -1.083 -2.717 -1.693 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.524 -2.006 -4.576 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.721 0.151 -2.489 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.282 0.182 -4.149 1.00 0.00 H new ATOM 74 N CYS A 6 1.816 -1.252 -4.002 1.00 0.00 N ATOM 75 CA CYS A 6 3.263 -1.091 -3.651 1.00 0.00 C ATOM 76 C CYS A 6 3.624 0.400 -3.575 1.00 0.00 C ATOM 77 O CYS A 6 4.716 0.796 -3.931 1.00 0.00 O ATOM 78 CB CYS A 6 4.038 -1.767 -4.789 1.00 0.00 C ATOM 79 SG CYS A 6 4.349 -3.505 -4.382 1.00 0.00 S ATOM 0 H CYS A 6 1.584 -1.055 -4.976 1.00 0.00 H new ATOM 0 HA CYS A 6 3.499 -1.532 -2.683 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.470 -1.698 -5.717 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.983 -1.249 -4.954 1.00 0.00 H new ATOM 84 N ASN A 7 2.713 1.232 -3.117 1.00 0.00 N ATOM 85 CA ASN A 7 3.004 2.700 -3.024 1.00 0.00 C ATOM 86 C ASN A 7 1.860 3.426 -2.299 1.00 0.00 C ATOM 87 O ASN A 7 1.199 4.284 -2.862 1.00 0.00 O ATOM 88 CB ASN A 7 3.108 3.188 -4.477 1.00 0.00 C ATOM 89 CG ASN A 7 3.888 4.505 -4.519 1.00 0.00 C ATOM 90 OD1 ASN A 7 5.055 4.517 -4.843 1.00 0.00 O ATOM 91 ND2 ASN A 7 3.290 5.619 -4.204 1.00 0.00 N ATOM 0 H ASN A 7 1.782 0.956 -2.804 1.00 0.00 H new ATOM 0 HA ASN A 7 3.917 2.898 -2.462 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.608 2.437 -5.089 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.112 3.329 -4.896 1.00 0.00 H new ATOM 0 HD21 ASN A 7 3.805 6.499 -4.231 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.307 5.611 -3.931 1.00 0.00 H new ATOM 98 N CYS A 8 1.618 3.093 -1.061 1.00 0.00 N ATOM 99 CA CYS A 8 0.513 3.770 -0.303 1.00 0.00 C ATOM 100 C CYS A 8 1.053 4.920 0.523 1.00 0.00 C ATOM 101 O CYS A 8 0.411 5.937 0.700 1.00 0.00 O ATOM 102 CB CYS A 8 -0.053 2.713 0.670 1.00 0.00 C ATOM 103 SG CYS A 8 0.950 2.652 2.206 1.00 0.00 S ATOM 0 H CYS A 8 2.132 2.384 -0.538 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.235 4.158 -0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.088 2.952 0.914 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.056 1.734 0.191 1.00 0.00 H new ATOM 108 N CYS A 9 2.194 4.716 1.108 1.00 0.00 N ATOM 109 CA CYS A 9 2.753 5.724 2.023 1.00 0.00 C ATOM 110 C CYS A 9 4.285 5.671 1.974 1.00 0.00 C ATOM 111 O CYS A 9 4.849 4.648 1.625 1.00 0.00 O ATOM 112 CB CYS A 9 2.214 5.256 3.390 1.00 0.00 C ATOM 113 SG CYS A 9 0.594 4.403 3.194 1.00 0.00 S ATOM 0 H CYS A 9 2.766 3.881 0.986 1.00 0.00 H new ATOM 0 HA CYS A 9 2.482 6.753 1.789 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.931 4.582 3.858 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.101 6.113 4.055 1.00 0.00 H new ATOM 118 N PRO A 10 4.916 6.767 2.324 1.00 0.00 N ATOM 119 CA PRO A 10 6.407 6.828 2.306 1.00 0.00 C ATOM 120 C PRO A 10 7.012 6.012 3.465 1.00 0.00 C ATOM 121 O PRO A 10 7.792 6.515 4.251 1.00 0.00 O ATOM 122 CB PRO A 10 6.703 8.321 2.467 1.00 0.00 C ATOM 123 CG PRO A 10 5.501 8.887 3.157 1.00 0.00 C ATOM 124 CD PRO A 10 4.319 8.042 2.756 1.00 0.00 C ATOM 0 HA PRO A 10 6.838 6.405 1.399 1.00 0.00 H new ATOM 0 HB2 PRO A 10 7.607 8.482 3.055 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.863 8.797 1.500 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.635 8.872 4.239 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.346 9.927 2.869 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.632 7.898 3.590 1.00 0.00 H new ATOM 0 HD3 PRO A 10 3.751 8.508 1.951 1.00 0.00 H new ATOM 132 N ASN A 11 6.664 4.755 3.570 1.00 0.00 N ATOM 133 CA ASN A 11 7.226 3.910 4.670 1.00 0.00 C ATOM 134 C ASN A 11 7.075 2.420 4.332 1.00 0.00 C ATOM 135 O ASN A 11 6.742 1.618 5.183 1.00 0.00 O ATOM 136 CB ASN A 11 6.398 4.271 5.912 1.00 0.00 C ATOM 137 CG ASN A 11 7.330 4.449 7.110 1.00 0.00 C ATOM 138 OD1 ASN A 11 8.001 3.523 7.514 1.00 0.00 O ATOM 139 ND2 ASN A 11 7.401 5.607 7.699 1.00 0.00 N ATOM 0 H ASN A 11 6.016 4.277 2.944 1.00 0.00 H new ATOM 0 HA ASN A 11 8.290 4.089 4.824 1.00 0.00 H new ATOM 0 HB2 ASN A 11 5.837 5.188 5.734 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.670 3.487 6.117 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.020 5.735 8.499 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.837 6.387 7.360 1.00 0.00 H new ATOM 146 N MET A 12 7.308 2.035 3.103 1.00 0.00 N ATOM 147 CA MET A 12 7.168 0.593 2.734 1.00 0.00 C ATOM 148 C MET A 12 8.172 0.222 1.642 1.00 0.00 C ATOM 149 O MET A 12 8.430 0.994 0.742 1.00 0.00 O ATOM 150 CB MET A 12 5.732 0.446 2.211 1.00 0.00 C ATOM 151 CG MET A 12 5.290 -1.013 2.340 1.00 0.00 C ATOM 152 SD MET A 12 3.498 -1.078 2.591 1.00 0.00 S ATOM 153 CE MET A 12 3.453 -2.621 3.533 1.00 0.00 C ATOM 0 H MET A 12 7.588 2.653 2.342 1.00 0.00 H new ATOM 0 HA MET A 12 7.362 -0.064 3.582 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.060 1.092 2.776 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.679 0.763 1.169 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.563 -1.568 1.442 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.803 -1.487 3.177 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.435 -2.810 3.873 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.782 -3.444 2.899 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.115 -2.540 4.395 1.00 0.00 H new ATOM 163 N SER A 13 8.723 -0.961 1.710 1.00 0.00 N ATOM 164 CA SER A 13 9.706 -1.404 0.667 1.00 0.00 C ATOM 165 C SER A 13 9.115 -2.557 -0.160 1.00 0.00 C ATOM 166 O SER A 13 9.808 -3.482 -0.535 1.00 0.00 O ATOM 167 CB SER A 13 10.939 -1.877 1.452 1.00 0.00 C ATOM 168 OG SER A 13 11.790 -0.768 1.719 1.00 0.00 O ATOM 0 H SER A 13 8.537 -1.645 2.444 1.00 0.00 H new ATOM 0 HA SER A 13 9.954 -0.606 -0.032 1.00 0.00 H new ATOM 0 HB2 SER A 13 10.630 -2.344 2.387 1.00 0.00 H new ATOM 0 HB3 SER A 13 11.478 -2.633 0.881 1.00 0.00 H new ATOM 0 HG SER A 13 12.575 -1.071 2.221 1.00 0.00 H new ATOM 174 N GLY A 14 7.836 -2.512 -0.434 1.00 0.00 N ATOM 175 CA GLY A 14 7.186 -3.600 -1.222 1.00 0.00 C ATOM 176 C GLY A 14 5.705 -3.277 -1.398 1.00 0.00 C ATOM 177 O GLY A 14 5.345 -2.190 -1.812 1.00 0.00 O ATOM 0 H GLY A 14 7.210 -1.761 -0.143 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.667 -3.698 -2.195 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.304 -4.556 -0.711 1.00 0.00 H new ATOM 181 N CYS A 15 4.842 -4.203 -1.084 1.00 0.00 N ATOM 182 CA CYS A 15 3.381 -3.942 -1.232 1.00 0.00 C ATOM 183 C CYS A 15 2.668 -4.075 0.113 1.00 0.00 C ATOM 184 O CYS A 15 3.086 -4.820 0.978 1.00 0.00 O ATOM 185 CB CYS A 15 2.876 -5.006 -2.208 1.00 0.00 C ATOM 186 SG CYS A 15 2.555 -4.243 -3.817 1.00 0.00 S ATOM 0 H CYS A 15 5.084 -5.129 -0.731 1.00 0.00 H new ATOM 0 HA CYS A 15 3.188 -2.931 -1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.615 -5.801 -2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.966 -5.465 -1.823 1.00 0.00 H new ATOM 191 N GLY A 16 1.589 -3.360 0.289 1.00 0.00 N ATOM 192 CA GLY A 16 0.823 -3.435 1.568 1.00 0.00 C ATOM 193 C GLY A 16 -0.670 -3.530 1.254 1.00 0.00 C ATOM 194 O GLY A 16 -1.096 -3.250 0.147 1.00 0.00 O ATOM 0 H GLY A 16 1.202 -2.721 -0.405 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.141 -4.302 2.146 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.023 -2.554 2.178 1.00 0.00 H new ATOM 198 N VAL A 17 -1.469 -3.925 2.215 1.00 0.00 N ATOM 199 CA VAL A 17 -2.938 -4.037 1.959 1.00 0.00 C ATOM 200 C VAL A 17 -3.586 -2.651 2.067 1.00 0.00 C ATOM 201 O VAL A 17 -3.444 -1.965 3.060 1.00 0.00 O ATOM 202 CB VAL A 17 -3.484 -4.976 3.044 1.00 0.00 C ATOM 203 CG1 VAL A 17 -4.978 -5.206 2.818 1.00 0.00 C ATOM 204 CG2 VAL A 17 -2.755 -6.327 2.977 1.00 0.00 C ATOM 0 H VAL A 17 -1.170 -4.173 3.158 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.153 -4.423 0.962 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.324 -4.521 4.021 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.364 -5.873 3.589 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.504 -4.253 2.866 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.133 -5.657 1.838 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.146 -6.990 3.749 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.913 -6.778 1.997 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.688 -6.173 3.137 1.00 0.00 H new ATOM 214 N CYS A 18 -4.296 -2.239 1.051 1.00 0.00 N ATOM 215 CA CYS A 18 -4.952 -0.897 1.088 1.00 0.00 C ATOM 216 C CYS A 18 -6.472 -1.046 1.133 1.00 0.00 C ATOM 217 O CYS A 18 -7.073 -1.642 0.260 1.00 0.00 O ATOM 218 CB CYS A 18 -4.540 -0.177 -0.201 1.00 0.00 C ATOM 219 SG CYS A 18 -2.846 -0.616 -0.665 1.00 0.00 S ATOM 0 H CYS A 18 -4.451 -2.773 0.196 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.648 -0.340 1.974 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.224 -0.443 -1.007 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.616 0.901 -0.062 1.00 0.00 H new ATOM 224 N CYS A 19 -7.098 -0.503 2.133 1.00 0.00 N ATOM 225 CA CYS A 19 -8.588 -0.597 2.223 1.00 0.00 C ATOM 226 C CYS A 19 -9.221 0.799 2.124 1.00 0.00 C ATOM 227 O CYS A 19 -10.422 0.933 2.044 1.00 0.00 O ATOM 228 CB CYS A 19 -8.877 -1.232 3.584 1.00 0.00 C ATOM 229 SG CYS A 19 -8.250 -2.935 3.599 1.00 0.00 S ATOM 0 H CYS A 19 -6.648 0.003 2.896 1.00 0.00 H new ATOM 0 HA CYS A 19 -9.008 -1.189 1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.404 -0.652 4.376 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.949 -1.226 3.780 1.00 0.00 H new ATOM 234 N ARG A 20 -8.414 1.830 2.127 1.00 0.00 N ATOM 235 CA ARG A 20 -8.945 3.221 2.041 1.00 0.00 C ATOM 236 C ARG A 20 -8.572 3.842 0.688 1.00 0.00 C ATOM 237 O ARG A 20 -7.404 3.963 0.355 1.00 0.00 O ATOM 238 CB ARG A 20 -8.263 3.980 3.191 1.00 0.00 C ATOM 239 CG ARG A 20 -8.373 3.178 4.499 1.00 0.00 C ATOM 240 CD ARG A 20 -7.033 3.219 5.252 1.00 0.00 C ATOM 241 NE ARG A 20 -7.160 4.381 6.181 1.00 0.00 N ATOM 242 CZ ARG A 20 -6.484 4.414 7.328 1.00 0.00 C ATOM 243 NH1 ARG A 20 -5.688 3.423 7.664 1.00 0.00 N ATOM 244 NH2 ARG A 20 -6.612 5.431 8.143 1.00 0.00 N ATOM 0 H ARG A 20 -7.398 1.764 2.186 1.00 0.00 H new ATOM 0 HA ARG A 20 -10.032 3.257 2.120 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.214 4.153 2.950 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.727 4.958 3.316 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.164 3.592 5.124 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.646 2.146 4.281 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.856 2.292 5.798 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.196 3.349 4.566 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.772 5.159 5.934 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.584 2.620 7.044 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.174 3.457 8.545 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.232 6.204 7.901 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.092 5.450 9.020 1.00 0.00 H new ATOM 258 N PHE A 21 -9.546 4.230 -0.094 1.00 0.00 N ATOM 259 CA PHE A 21 -9.246 4.836 -1.431 1.00 0.00 C ATOM 260 C PHE A 21 -10.157 6.037 -1.671 1.00 0.00 C ATOM 261 O PHE A 21 -11.359 5.887 -1.536 1.00 0.00 O ATOM 262 CB PHE A 21 -9.537 3.736 -2.463 1.00 0.00 C ATOM 263 CG PHE A 21 -8.388 2.749 -2.520 1.00 0.00 C ATOM 264 CD1 PHE A 21 -8.336 1.678 -1.626 1.00 0.00 C ATOM 265 CD2 PHE A 21 -7.374 2.908 -3.474 1.00 0.00 C ATOM 266 CE1 PHE A 21 -7.282 0.769 -1.683 1.00 0.00 C ATOM 267 CE2 PHE A 21 -6.310 1.996 -3.538 1.00 0.00 C ATOM 268 CZ PHE A 21 -6.263 0.924 -2.637 1.00 0.00 C ATOM 269 OXT PHE A 21 -9.641 7.088 -1.996 1.00 0.00 O ATOM 0 H PHE A 21 -10.537 4.154 0.133 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.215 5.185 -1.497 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -10.459 3.217 -2.200 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -9.691 4.182 -3.446 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -9.115 1.554 -0.888 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -7.412 3.738 -4.164 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.248 -0.059 -0.990 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.532 2.119 -4.277 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.446 0.219 -2.676 1.00 0.00 H new TER 279 PHE A 21