USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=2 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+ -98:sc= 0.0848 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.164 K(o=-0.16,f=-2.7!) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.280 -3.543 0.457 1.00 0.00 N ATOM 2 CA GLY A 1 -13.202 -4.534 0.173 1.00 0.00 C ATOM 3 C GLY A 1 -11.845 -3.829 0.174 1.00 0.00 C ATOM 4 O GLY A 1 -11.772 -2.625 0.021 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.534 -3.586 1.465 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.942 -2.587 0.225 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.116 -3.764 -0.121 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.213 -5.324 0.924 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.376 -5.009 -0.792 1.00 0.00 H new ATOM 10 N CYS A 2 -10.770 -4.563 0.325 1.00 0.00 N ATOM 11 CA CYS A 2 -9.418 -3.926 0.321 1.00 0.00 C ATOM 12 C CYS A 2 -8.611 -4.441 -0.877 1.00 0.00 C ATOM 13 O CYS A 2 -8.920 -5.476 -1.436 1.00 0.00 O ATOM 14 CB CYS A 2 -8.750 -4.357 1.634 1.00 0.00 C ATOM 15 SG CYS A 2 -9.630 -3.659 3.062 1.00 0.00 S ATOM 0 H CYS A 2 -10.771 -5.575 0.451 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.477 -2.841 0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.740 -5.445 1.703 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.711 -4.028 1.644 1.00 0.00 H new ATOM 20 N ARG A 3 -7.587 -3.728 -1.284 1.00 0.00 N ATOM 21 CA ARG A 3 -6.773 -4.182 -2.449 1.00 0.00 C ATOM 22 C ARG A 3 -5.277 -4.099 -2.127 1.00 0.00 C ATOM 23 O ARG A 3 -4.859 -3.344 -1.270 1.00 0.00 O ATOM 24 CB ARG A 3 -7.134 -3.224 -3.583 1.00 0.00 C ATOM 25 CG ARG A 3 -6.818 -3.884 -4.930 1.00 0.00 C ATOM 26 CD ARG A 3 -7.995 -3.700 -5.895 1.00 0.00 C ATOM 27 NE ARG A 3 -8.022 -2.245 -6.219 1.00 0.00 N ATOM 28 CZ ARG A 3 -8.983 -1.744 -6.966 1.00 0.00 C ATOM 29 NH1 ARG A 3 -9.916 -2.520 -7.458 1.00 0.00 N ATOM 30 NH2 ARG A 3 -8.992 -0.468 -7.243 1.00 0.00 N ATOM 0 H ARG A 3 -7.283 -2.853 -0.858 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.978 -5.220 -2.711 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.192 -2.965 -3.532 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.573 -2.295 -3.481 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.916 -3.445 -5.356 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.618 -4.946 -4.786 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.862 -4.300 -6.795 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.932 -4.017 -5.436 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.290 -1.633 -5.859 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.902 -3.521 -7.263 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.657 -2.123 -8.036 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.256 0.138 -6.881 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.735 -0.077 -7.822 1.00 0.00 H new ATOM 44 N PHE A 4 -4.469 -4.873 -2.805 1.00 0.00 N ATOM 45 CA PHE A 4 -2.997 -4.846 -2.543 1.00 0.00 C ATOM 46 C PHE A 4 -2.359 -3.711 -3.353 1.00 0.00 C ATOM 47 O PHE A 4 -2.697 -3.492 -4.502 1.00 0.00 O ATOM 48 CB PHE A 4 -2.487 -6.210 -3.024 1.00 0.00 C ATOM 49 CG PHE A 4 -1.238 -6.600 -2.261 1.00 0.00 C ATOM 50 CD1 PHE A 4 -1.260 -6.669 -0.862 1.00 0.00 C ATOM 51 CD2 PHE A 4 -0.060 -6.899 -2.956 1.00 0.00 C ATOM 52 CE1 PHE A 4 -0.108 -7.039 -0.159 1.00 0.00 C ATOM 53 CE2 PHE A 4 1.093 -7.269 -2.253 1.00 0.00 C ATOM 54 CZ PHE A 4 1.071 -7.337 -0.855 1.00 0.00 C ATOM 0 H PHE A 4 -4.766 -5.525 -3.531 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.754 -4.674 -1.495 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.259 -6.966 -2.882 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.272 -6.170 -4.092 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.168 -6.436 -0.325 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.041 -6.844 -4.034 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.128 -7.095 0.919 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.001 -7.502 -2.790 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.962 -7.619 -0.313 1.00 0.00 H new ATOM 64 N CYS A 5 -1.450 -2.977 -2.763 1.00 0.00 N ATOM 65 CA CYS A 5 -0.805 -1.850 -3.504 1.00 0.00 C ATOM 66 C CYS A 5 0.649 -1.664 -3.048 1.00 0.00 C ATOM 67 O CYS A 5 1.027 -2.082 -1.965 1.00 0.00 O ATOM 68 CB CYS A 5 -1.648 -0.610 -3.171 1.00 0.00 C ATOM 69 SG CYS A 5 -1.796 -0.424 -1.373 1.00 0.00 S ATOM 0 H CYS A 5 -1.127 -3.108 -1.804 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.770 -2.036 -4.577 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.186 0.279 -3.600 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.638 -0.702 -3.618 1.00 0.00 H new ATOM 74 N CYS A 6 1.469 -1.051 -3.866 1.00 0.00 N ATOM 75 CA CYS A 6 2.904 -0.847 -3.482 1.00 0.00 C ATOM 76 C CYS A 6 3.223 0.647 -3.339 1.00 0.00 C ATOM 77 O CYS A 6 4.268 1.109 -3.749 1.00 0.00 O ATOM 78 CB CYS A 6 3.721 -1.473 -4.621 1.00 0.00 C ATOM 79 SG CYS A 6 3.020 -3.084 -5.061 1.00 0.00 S ATOM 0 H CYS A 6 1.209 -0.683 -4.781 1.00 0.00 H new ATOM 0 HA CYS A 6 3.135 -1.304 -2.520 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.717 -0.814 -5.489 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.761 -1.589 -4.315 1.00 0.00 H new ATOM 84 N ASN A 7 2.330 1.405 -2.743 1.00 0.00 N ATOM 85 CA ASN A 7 2.580 2.872 -2.557 1.00 0.00 C ATOM 86 C ASN A 7 1.519 3.465 -1.617 1.00 0.00 C ATOM 87 O ASN A 7 0.666 4.226 -2.031 1.00 0.00 O ATOM 88 CB ASN A 7 2.475 3.492 -3.958 1.00 0.00 C ATOM 89 CG ASN A 7 3.141 4.871 -3.955 1.00 0.00 C ATOM 90 OD1 ASN A 7 4.351 4.973 -3.952 1.00 0.00 O ATOM 91 ND2 ASN A 7 2.404 5.945 -3.953 1.00 0.00 N ATOM 0 H ASN A 7 1.439 1.070 -2.377 1.00 0.00 H new ATOM 0 HA ASN A 7 3.554 3.070 -2.110 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.957 2.845 -4.691 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.429 3.582 -4.251 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.844 6.865 -3.949 1.00 0.00 H new ATOM 0 HD22 ASN A 7 1.387 5.866 -3.956 1.00 0.00 H new ATOM 98 N CYS A 8 1.557 3.115 -0.358 1.00 0.00 N ATOM 99 CA CYS A 8 0.537 3.654 0.598 1.00 0.00 C ATOM 100 C CYS A 8 1.124 4.727 1.493 1.00 0.00 C ATOM 101 O CYS A 8 0.458 5.675 1.861 1.00 0.00 O ATOM 102 CB CYS A 8 0.135 2.469 1.492 1.00 0.00 C ATOM 103 SG CYS A 8 1.311 2.293 2.890 1.00 0.00 S ATOM 0 H CYS A 8 2.245 2.483 0.051 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.296 4.090 0.047 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.874 2.620 1.875 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.119 1.551 0.904 1.00 0.00 H new ATOM 108 N CYS A 9 2.333 4.526 1.924 1.00 0.00 N ATOM 109 CA CYS A 9 2.933 5.459 2.893 1.00 0.00 C ATOM 110 C CYS A 9 4.454 5.543 2.681 1.00 0.00 C ATOM 111 O CYS A 9 5.052 4.622 2.158 1.00 0.00 O ATOM 112 CB CYS A 9 2.588 4.792 4.241 1.00 0.00 C ATOM 113 SG CYS A 9 0.991 3.889 4.121 1.00 0.00 S ATOM 0 H CYS A 9 2.930 3.749 1.642 1.00 0.00 H new ATOM 0 HA CYS A 9 2.570 6.484 2.814 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.382 4.102 4.526 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.527 5.549 5.023 1.00 0.00 H new ATOM 118 N PRO A 10 5.037 6.642 3.088 1.00 0.00 N ATOM 119 CA PRO A 10 6.508 6.832 2.926 1.00 0.00 C ATOM 120 C PRO A 10 7.302 5.962 3.924 1.00 0.00 C ATOM 121 O PRO A 10 8.146 6.448 4.650 1.00 0.00 O ATOM 122 CB PRO A 10 6.705 8.320 3.205 1.00 0.00 C ATOM 123 CG PRO A 10 5.548 8.715 4.068 1.00 0.00 C ATOM 124 CD PRO A 10 4.398 7.798 3.731 1.00 0.00 C ATOM 0 HA PRO A 10 6.868 6.534 1.941 1.00 0.00 H new ATOM 0 HB2 PRO A 10 7.653 8.504 3.710 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.720 8.895 2.279 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.810 8.630 5.123 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.274 9.755 3.890 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.848 7.503 4.625 1.00 0.00 H new ATOM 0 HD3 PRO A 10 3.685 8.282 3.063 1.00 0.00 H new ATOM 132 N ASN A 11 7.042 4.677 3.955 1.00 0.00 N ATOM 133 CA ASN A 11 7.790 3.776 4.892 1.00 0.00 C ATOM 134 C ASN A 11 7.677 2.315 4.437 1.00 0.00 C ATOM 135 O ASN A 11 7.636 1.406 5.247 1.00 0.00 O ATOM 136 CB ASN A 11 7.127 3.968 6.260 1.00 0.00 C ATOM 137 CG ASN A 11 8.191 3.919 7.367 1.00 0.00 C ATOM 138 OD1 ASN A 11 9.355 3.688 7.105 1.00 0.00 O ATOM 139 ND2 ASN A 11 7.840 4.132 8.606 1.00 0.00 N ATOM 0 H ASN A 11 6.345 4.212 3.373 1.00 0.00 H new ATOM 0 HA ASN A 11 8.853 4.015 4.922 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.603 4.923 6.289 1.00 0.00 H new ATOM 0 HB3 ASN A 11 6.381 3.190 6.425 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.541 4.104 9.347 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.865 4.327 8.834 1.00 0.00 H new ATOM 146 N MET A 12 7.628 2.084 3.148 1.00 0.00 N ATOM 147 CA MET A 12 7.518 0.687 2.630 1.00 0.00 C ATOM 148 C MET A 12 8.017 0.635 1.179 1.00 0.00 C ATOM 149 O MET A 12 7.556 1.378 0.331 1.00 0.00 O ATOM 150 CB MET A 12 6.024 0.347 2.694 1.00 0.00 C ATOM 151 CG MET A 12 5.752 -0.598 3.868 1.00 0.00 C ATOM 152 SD MET A 12 4.009 -0.469 4.341 1.00 0.00 S ATOM 153 CE MET A 12 3.379 -1.790 3.274 1.00 0.00 C ATOM 0 H MET A 12 7.660 2.808 2.430 1.00 0.00 H new ATOM 0 HA MET A 12 8.115 -0.018 3.208 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.439 1.260 2.808 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.708 -0.119 1.761 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.991 -1.624 3.588 1.00 0.00 H new ATOM 0 HG3 MET A 12 6.391 -0.341 4.713 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.301 -1.884 3.409 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.595 -1.551 2.233 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.861 -2.731 3.537 1.00 0.00 H new ATOM 163 N SER A 13 8.950 -0.234 0.892 1.00 0.00 N ATOM 164 CA SER A 13 9.482 -0.336 -0.504 1.00 0.00 C ATOM 165 C SER A 13 8.899 -1.567 -1.224 1.00 0.00 C ATOM 166 O SER A 13 9.408 -1.995 -2.244 1.00 0.00 O ATOM 167 CB SER A 13 11.000 -0.474 -0.352 1.00 0.00 C ATOM 168 OG SER A 13 11.414 0.108 0.882 1.00 0.00 O ATOM 0 H SER A 13 9.368 -0.879 1.562 1.00 0.00 H new ATOM 0 HA SER A 13 9.209 0.534 -1.102 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.284 -1.526 -0.383 1.00 0.00 H new ATOM 0 HB3 SER A 13 11.505 0.017 -1.184 1.00 0.00 H new ATOM 0 HG SER A 13 12.385 0.017 0.977 1.00 0.00 H new ATOM 174 N GLY A 14 7.836 -2.131 -0.708 1.00 0.00 N ATOM 175 CA GLY A 14 7.226 -3.329 -1.365 1.00 0.00 C ATOM 176 C GLY A 14 5.730 -3.092 -1.574 1.00 0.00 C ATOM 177 O GLY A 14 5.318 -2.050 -2.056 1.00 0.00 O ATOM 0 H GLY A 14 7.364 -1.815 0.139 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.712 -3.518 -2.322 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.382 -4.214 -0.748 1.00 0.00 H new ATOM 181 N CYS A 15 4.911 -4.046 -1.215 1.00 0.00 N ATOM 182 CA CYS A 15 3.435 -3.885 -1.395 1.00 0.00 C ATOM 183 C CYS A 15 2.694 -4.316 -0.123 1.00 0.00 C ATOM 184 O CYS A 15 3.174 -5.135 0.635 1.00 0.00 O ATOM 185 CB CYS A 15 3.072 -4.806 -2.561 1.00 0.00 C ATOM 186 SG CYS A 15 4.106 -4.417 -3.996 1.00 0.00 S ATOM 0 H CYS A 15 5.201 -4.933 -0.803 1.00 0.00 H new ATOM 0 HA CYS A 15 3.157 -2.850 -1.591 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.213 -5.847 -2.271 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.019 -4.686 -2.817 1.00 0.00 H new ATOM 191 N GLY A 16 1.528 -3.773 0.113 1.00 0.00 N ATOM 192 CA GLY A 16 0.747 -4.146 1.330 1.00 0.00 C ATOM 193 C GLY A 16 -0.748 -4.062 1.014 1.00 0.00 C ATOM 194 O GLY A 16 -1.147 -3.532 -0.009 1.00 0.00 O ATOM 0 H GLY A 16 1.080 -3.082 -0.489 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.007 -5.155 1.649 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.995 -3.478 2.155 1.00 0.00 H new ATOM 198 N VAL A 17 -1.578 -4.569 1.884 1.00 0.00 N ATOM 199 CA VAL A 17 -3.047 -4.505 1.639 1.00 0.00 C ATOM 200 C VAL A 17 -3.574 -3.131 2.065 1.00 0.00 C ATOM 201 O VAL A 17 -3.377 -2.696 3.186 1.00 0.00 O ATOM 202 CB VAL A 17 -3.655 -5.607 2.515 1.00 0.00 C ATOM 203 CG1 VAL A 17 -5.156 -5.719 2.255 1.00 0.00 C ATOM 204 CG2 VAL A 17 -3.009 -6.953 2.192 1.00 0.00 C ATOM 0 H VAL A 17 -1.303 -5.025 2.754 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.301 -4.645 0.588 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.476 -5.349 3.559 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.576 -6.505 2.883 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.638 -4.770 2.490 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.326 -5.962 1.206 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.449 -7.728 2.820 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.180 -7.196 1.143 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.937 -6.897 2.382 1.00 0.00 H new ATOM 214 N CYS A 18 -4.243 -2.452 1.180 1.00 0.00 N ATOM 215 CA CYS A 18 -4.792 -1.104 1.524 1.00 0.00 C ATOM 216 C CYS A 18 -6.282 -1.024 1.169 1.00 0.00 C ATOM 217 O CYS A 18 -6.742 -1.650 0.229 1.00 0.00 O ATOM 218 CB CYS A 18 -3.981 -0.093 0.700 1.00 0.00 C ATOM 219 SG CYS A 18 -3.768 -0.677 -1.002 1.00 0.00 S ATOM 0 H CYS A 18 -4.436 -2.769 0.230 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.710 -0.900 2.592 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.488 0.872 0.698 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.006 0.061 1.162 1.00 0.00 H new ATOM 224 N CYS A 19 -7.043 -0.261 1.912 1.00 0.00 N ATOM 225 CA CYS A 19 -8.510 -0.137 1.617 1.00 0.00 C ATOM 226 C CYS A 19 -8.903 1.324 1.337 1.00 0.00 C ATOM 227 O CYS A 19 -10.067 1.662 1.325 1.00 0.00 O ATOM 228 CB CYS A 19 -9.215 -0.653 2.878 1.00 0.00 C ATOM 229 SG CYS A 19 -10.411 -1.919 2.395 1.00 0.00 S ATOM 0 H CYS A 19 -6.716 0.283 2.711 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.789 -0.701 0.727 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.487 -1.067 3.575 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.718 0.166 3.392 1.00 0.00 H new ATOM 234 N ARG A 20 -7.951 2.186 1.103 1.00 0.00 N ATOM 235 CA ARG A 20 -8.274 3.624 0.813 1.00 0.00 C ATOM 236 C ARG A 20 -7.954 3.943 -0.652 1.00 0.00 C ATOM 237 O ARG A 20 -6.824 3.826 -1.085 1.00 0.00 O ATOM 238 CB ARG A 20 -7.371 4.450 1.755 1.00 0.00 C ATOM 239 CG ARG A 20 -7.654 4.048 3.210 1.00 0.00 C ATOM 240 CD ARG A 20 -6.390 3.457 3.839 1.00 0.00 C ATOM 241 NE ARG A 20 -6.118 4.271 5.063 1.00 0.00 N ATOM 242 CZ ARG A 20 -5.312 5.312 5.024 1.00 0.00 C ATOM 243 NH1 ARG A 20 -4.781 5.705 3.910 1.00 0.00 N ATOM 244 NH2 ARG A 20 -5.061 5.961 6.121 1.00 0.00 N ATOM 0 H ARG A 20 -6.956 1.960 1.099 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.329 3.848 0.973 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.322 4.278 1.515 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.559 5.515 1.617 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.983 4.917 3.780 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.464 3.319 3.245 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.535 2.407 4.093 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.551 3.504 3.145 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.564 4.016 5.944 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.985 5.206 3.044 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.159 6.513 3.899 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.486 5.663 6.999 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.439 6.769 6.105 1.00 0.00 H new ATOM 258 N PHE A 21 -8.937 4.337 -1.418 1.00 0.00 N ATOM 259 CA PHE A 21 -8.693 4.662 -2.855 1.00 0.00 C ATOM 260 C PHE A 21 -9.508 5.886 -3.268 1.00 0.00 C ATOM 261 O PHE A 21 -10.589 6.060 -2.740 1.00 0.00 O ATOM 262 CB PHE A 21 -9.167 3.426 -3.635 1.00 0.00 C ATOM 263 CG PHE A 21 -8.276 2.240 -3.320 1.00 0.00 C ATOM 264 CD1 PHE A 21 -7.089 2.043 -4.037 1.00 0.00 C ATOM 265 CD2 PHE A 21 -8.638 1.342 -2.310 1.00 0.00 C ATOM 266 CE1 PHE A 21 -6.262 0.954 -3.741 1.00 0.00 C ATOM 267 CE2 PHE A 21 -7.814 0.258 -2.012 1.00 0.00 C ATOM 268 CZ PHE A 21 -6.625 0.059 -2.727 1.00 0.00 C ATOM 269 OXT PHE A 21 -9.049 6.610 -4.131 1.00 0.00 O ATOM 0 H PHE A 21 -9.903 4.448 -1.109 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.645 4.892 -3.047 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -10.200 3.195 -3.374 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -9.147 3.632 -4.705 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.812 2.733 -4.820 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -9.556 1.489 -1.761 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.346 0.804 -4.293 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.093 -0.431 -1.228 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.990 -0.783 -2.496 1.00 0.00 H new TER 279 PHE A 21