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+ -119:sc= 0.139 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.0721 X(o=-0.072,f=-0.28) USER MOD Single : A 12 MET CE :methyl 167:sc= -0.254 (180deg=-0.806) USER MOD Single : A 13 SER OG : rot 180:sc= 0.126 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.532 -4.340 -0.663 1.00 0.00 N ATOM 2 CA GLY A 1 -13.315 -5.173 -0.890 1.00 0.00 C ATOM 3 C GLY A 1 -12.060 -4.343 -0.583 1.00 0.00 C ATOM 4 O GLY A 1 -12.150 -3.188 -0.224 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.116 -4.774 0.080 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.248 -3.385 -0.366 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.081 -4.280 -1.544 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.343 -6.058 -0.254 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.289 -5.523 -1.922 1.00 0.00 H new ATOM 10 N CYS A 2 -10.894 -4.923 -0.722 1.00 0.00 N ATOM 11 CA CYS A 2 -9.629 -4.169 -0.440 1.00 0.00 C ATOM 12 C CYS A 2 -8.648 -4.345 -1.604 1.00 0.00 C ATOM 13 O CYS A 2 -8.775 -5.260 -2.399 1.00 0.00 O ATOM 14 CB CYS A 2 -9.067 -4.789 0.844 1.00 0.00 C ATOM 15 SG CYS A 2 -10.031 -4.209 2.266 1.00 0.00 S ATOM 0 H CYS A 2 -10.761 -5.890 -1.020 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.800 -3.099 -0.325 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.107 -5.877 0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.019 -4.515 0.965 1.00 0.00 H new ATOM 20 N ARG A 3 -7.678 -3.477 -1.719 1.00 0.00 N ATOM 21 CA ARG A 3 -6.694 -3.595 -2.836 1.00 0.00 C ATOM 22 C ARG A 3 -5.260 -3.591 -2.292 1.00 0.00 C ATOM 23 O ARG A 3 -4.969 -2.962 -1.288 1.00 0.00 O ATOM 24 CB ARG A 3 -6.947 -2.359 -3.702 1.00 0.00 C ATOM 25 CG ARG A 3 -6.316 -2.545 -5.090 1.00 0.00 C ATOM 26 CD ARG A 3 -7.403 -2.480 -6.177 1.00 0.00 C ATOM 27 NE ARG A 3 -7.989 -1.105 -6.081 1.00 0.00 N ATOM 28 CZ ARG A 3 -8.735 -0.624 -7.051 1.00 0.00 C ATOM 29 NH1 ARG A 3 -8.985 -1.342 -8.120 1.00 0.00 N ATOM 30 NH2 ARG A 3 -9.240 0.576 -6.945 1.00 0.00 N ATOM 0 H ARG A 3 -7.524 -2.691 -1.088 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.809 -4.523 -3.396 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.019 -2.189 -3.802 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.528 -1.476 -3.219 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.569 -1.771 -5.265 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.799 -3.504 -5.138 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.979 -2.657 -7.166 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.165 -3.243 -6.015 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.807 -0.536 -5.254 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.599 -2.283 -8.204 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.565 -0.960 -8.867 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -9.055 1.135 -6.112 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.819 0.954 -7.695 1.00 0.00 H new ATOM 44 N PHE A 4 -4.368 -4.276 -2.952 1.00 0.00 N ATOM 45 CA PHE A 4 -2.944 -4.310 -2.495 1.00 0.00 C ATOM 46 C PHE A 4 -2.155 -3.222 -3.236 1.00 0.00 C ATOM 47 O PHE A 4 -2.195 -3.140 -4.449 1.00 0.00 O ATOM 48 CB PHE A 4 -2.443 -5.708 -2.878 1.00 0.00 C ATOM 49 CG PHE A 4 -1.299 -6.128 -1.984 1.00 0.00 C ATOM 50 CD1 PHE A 4 -1.394 -5.977 -0.596 1.00 0.00 C ATOM 51 CD2 PHE A 4 -0.143 -6.681 -2.548 1.00 0.00 C ATOM 52 CE1 PHE A 4 -0.337 -6.382 0.228 1.00 0.00 C ATOM 53 CE2 PHE A 4 0.913 -7.089 -1.725 1.00 0.00 C ATOM 54 CZ PHE A 4 0.817 -6.935 -0.336 1.00 0.00 C ATOM 0 H PHE A 4 -4.562 -4.818 -3.794 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.830 -4.125 -1.427 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.258 -6.427 -2.796 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.118 -5.711 -3.919 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.284 -5.548 -0.160 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.066 -6.793 -3.619 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.413 -6.267 1.299 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.801 -7.522 -2.161 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.634 -7.243 0.299 1.00 0.00 H new ATOM 64 N CYS A 5 -1.453 -2.374 -2.527 1.00 0.00 N ATOM 65 CA CYS A 5 -0.686 -1.285 -3.217 1.00 0.00 C ATOM 66 C CYS A 5 0.788 -1.309 -2.803 1.00 0.00 C ATOM 67 O CYS A 5 1.124 -1.700 -1.703 1.00 0.00 O ATOM 68 CB CYS A 5 -1.336 0.028 -2.761 1.00 0.00 C ATOM 69 SG CYS A 5 -3.084 -0.234 -2.359 1.00 0.00 S ATOM 0 H CYS A 5 -1.376 -2.385 -1.510 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.715 -1.405 -4.300 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.811 0.417 -1.889 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.246 0.777 -3.547 1.00 0.00 H new ATOM 74 N CYS A 6 1.670 -0.876 -3.670 1.00 0.00 N ATOM 75 CA CYS A 6 3.127 -0.855 -3.326 1.00 0.00 C ATOM 76 C CYS A 6 3.654 0.588 -3.377 1.00 0.00 C ATOM 77 O CYS A 6 4.713 0.855 -3.910 1.00 0.00 O ATOM 78 CB CYS A 6 3.805 -1.726 -4.389 1.00 0.00 C ATOM 79 SG CYS A 6 2.876 -3.264 -4.601 1.00 0.00 S ATOM 0 H CYS A 6 1.443 -0.535 -4.604 1.00 0.00 H new ATOM 0 HA CYS A 6 3.324 -1.229 -2.321 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.856 -1.188 -5.335 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.830 -1.947 -4.092 1.00 0.00 H new ATOM 84 N ASN A 7 2.913 1.520 -2.823 1.00 0.00 N ATOM 85 CA ASN A 7 3.355 2.953 -2.830 1.00 0.00 C ATOM 86 C ASN A 7 2.385 3.813 -2.004 1.00 0.00 C ATOM 87 O ASN A 7 1.721 4.692 -2.520 1.00 0.00 O ATOM 88 CB ASN A 7 3.329 3.382 -4.305 1.00 0.00 C ATOM 89 CG ASN A 7 4.647 4.075 -4.649 1.00 0.00 C ATOM 90 OD1 ASN A 7 4.984 5.087 -4.069 1.00 0.00 O ATOM 91 ND2 ASN A 7 5.418 3.569 -5.569 1.00 0.00 N ATOM 0 H ASN A 7 2.018 1.349 -2.365 1.00 0.00 H new ATOM 0 HA ASN A 7 4.345 3.076 -2.391 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.183 2.513 -4.947 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.492 4.056 -4.486 1.00 0.00 H new ATOM 0 HD21 ASN A 7 6.302 4.023 -5.800 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.138 2.719 -6.058 1.00 0.00 H new ATOM 98 N CYS A 8 2.296 3.566 -0.719 1.00 0.00 N ATOM 99 CA CYS A 8 1.370 4.377 0.139 1.00 0.00 C ATOM 100 C CYS A 8 2.139 5.442 0.897 1.00 0.00 C ATOM 101 O CYS A 8 1.659 6.537 1.114 1.00 0.00 O ATOM 102 CB CYS A 8 0.771 3.403 1.173 1.00 0.00 C ATOM 103 SG CYS A 8 1.883 3.244 2.625 1.00 0.00 S ATOM 0 H CYS A 8 2.821 2.842 -0.228 1.00 0.00 H new ATOM 0 HA CYS A 8 0.613 4.861 -0.477 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.207 3.761 1.494 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.619 2.426 0.715 1.00 0.00 H new ATOM 108 N CYS A 9 3.288 5.086 1.382 1.00 0.00 N ATOM 109 CA CYS A 9 4.060 6.014 2.224 1.00 0.00 C ATOM 110 C CYS A 9 5.558 5.724 2.072 1.00 0.00 C ATOM 111 O CYS A 9 5.933 4.617 1.735 1.00 0.00 O ATOM 112 CB CYS A 9 3.567 5.666 3.644 1.00 0.00 C ATOM 113 SG CYS A 9 1.838 5.042 3.592 1.00 0.00 S ATOM 0 H CYS A 9 3.727 4.178 1.226 1.00 0.00 H new ATOM 0 HA CYS A 9 3.926 7.066 1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.218 4.913 4.087 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.622 6.549 4.281 1.00 0.00 H new ATOM 118 N PRO A 10 6.375 6.722 2.325 1.00 0.00 N ATOM 119 CA PRO A 10 7.847 6.542 2.206 1.00 0.00 C ATOM 120 C PRO A 10 8.396 5.692 3.367 1.00 0.00 C ATOM 121 O PRO A 10 9.297 6.095 4.081 1.00 0.00 O ATOM 122 CB PRO A 10 8.386 7.972 2.256 1.00 0.00 C ATOM 123 CG PRO A 10 7.344 8.760 2.984 1.00 0.00 C ATOM 124 CD PRO A 10 6.015 8.087 2.736 1.00 0.00 C ATOM 0 HA PRO A 10 8.141 6.014 1.299 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.344 8.014 2.774 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.549 8.367 1.253 1.00 0.00 H new ATOM 0 HG2 PRO A 10 7.564 8.794 4.051 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.325 9.791 2.630 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.397 8.083 3.634 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.447 8.600 1.960 1.00 0.00 H new ATOM 132 N ASN A 11 7.862 4.510 3.553 1.00 0.00 N ATOM 133 CA ASN A 11 8.340 3.618 4.653 1.00 0.00 C ATOM 134 C ASN A 11 7.944 2.160 4.364 1.00 0.00 C ATOM 135 O ASN A 11 7.600 1.418 5.262 1.00 0.00 O ATOM 136 CB ASN A 11 7.630 4.128 5.913 1.00 0.00 C ATOM 137 CG ASN A 11 8.361 3.621 7.159 1.00 0.00 C ATOM 138 OD1 ASN A 11 7.985 2.618 7.734 1.00 0.00 O ATOM 139 ND2 ASN A 11 9.392 4.277 7.610 1.00 0.00 N ATOM 0 H ASN A 11 7.109 4.122 2.985 1.00 0.00 H new ATOM 0 HA ASN A 11 9.425 3.637 4.760 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.606 5.218 5.912 1.00 0.00 H new ATOM 0 HB3 ASN A 11 6.595 3.786 5.922 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.881 3.949 8.443 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.710 5.119 7.130 1.00 0.00 H new ATOM 146 N MET A 12 7.978 1.744 3.123 1.00 0.00 N ATOM 147 CA MET A 12 7.591 0.337 2.797 1.00 0.00 C ATOM 148 C MET A 12 8.280 -0.118 1.512 1.00 0.00 C ATOM 149 O MET A 12 7.915 0.300 0.426 1.00 0.00 O ATOM 150 CB MET A 12 6.071 0.376 2.601 1.00 0.00 C ATOM 151 CG MET A 12 5.493 -1.035 2.758 1.00 0.00 C ATOM 152 SD MET A 12 3.694 -0.975 2.563 1.00 0.00 S ATOM 153 CE MET A 12 3.302 -2.304 3.728 1.00 0.00 C ATOM 0 H MET A 12 8.256 2.315 2.325 1.00 0.00 H new ATOM 0 HA MET A 12 7.885 -0.361 3.581 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.618 1.048 3.330 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.832 0.769 1.613 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.928 -1.703 2.014 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.750 -1.438 3.738 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.234 -2.293 3.946 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.573 -3.264 3.289 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.862 -2.156 4.651 1.00 0.00 H new ATOM 163 N SER A 13 9.258 -0.975 1.622 1.00 0.00 N ATOM 164 CA SER A 13 9.970 -1.474 0.407 1.00 0.00 C ATOM 165 C SER A 13 9.246 -2.710 -0.149 1.00 0.00 C ATOM 166 O SER A 13 9.836 -3.762 -0.325 1.00 0.00 O ATOM 167 CB SER A 13 11.388 -1.837 0.882 1.00 0.00 C ATOM 168 OG SER A 13 11.321 -2.417 2.188 1.00 0.00 O ATOM 0 H SER A 13 9.598 -1.354 2.506 1.00 0.00 H new ATOM 0 HA SER A 13 9.998 -0.732 -0.391 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.848 -2.537 0.185 1.00 0.00 H new ATOM 0 HB3 SER A 13 12.016 -0.946 0.900 1.00 0.00 H new ATOM 0 HG SER A 13 12.224 -2.650 2.489 1.00 0.00 H new ATOM 174 N GLY A 14 7.970 -2.592 -0.420 1.00 0.00 N ATOM 175 CA GLY A 14 7.205 -3.757 -0.956 1.00 0.00 C ATOM 176 C GLY A 14 5.759 -3.340 -1.236 1.00 0.00 C ATOM 177 O GLY A 14 5.507 -2.391 -1.956 1.00 0.00 O ATOM 0 H GLY A 14 7.426 -1.739 -0.293 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.672 -4.121 -1.871 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.225 -4.578 -0.239 1.00 0.00 H new ATOM 181 N CYS A 15 4.806 -4.038 -0.674 1.00 0.00 N ATOM 182 CA CYS A 15 3.372 -3.676 -0.918 1.00 0.00 C ATOM 183 C CYS A 15 2.558 -3.765 0.380 1.00 0.00 C ATOM 184 O CYS A 15 2.880 -4.520 1.271 1.00 0.00 O ATOM 185 CB CYS A 15 2.866 -4.703 -1.929 1.00 0.00 C ATOM 186 SG CYS A 15 3.851 -4.610 -3.446 1.00 0.00 S ATOM 0 H CYS A 15 4.954 -4.839 -0.060 1.00 0.00 H new ATOM 0 HA CYS A 15 3.272 -2.654 -1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.929 -5.705 -1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.816 -4.517 -2.155 1.00 0.00 H new ATOM 191 N GLY A 16 1.505 -2.998 0.481 1.00 0.00 N ATOM 192 CA GLY A 16 0.657 -3.034 1.711 1.00 0.00 C ATOM 193 C GLY A 16 -0.808 -3.207 1.315 1.00 0.00 C ATOM 194 O GLY A 16 -1.181 -2.984 0.174 1.00 0.00 O ATOM 0 H GLY A 16 1.194 -2.345 -0.238 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.969 -3.854 2.357 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.785 -2.113 2.281 1.00 0.00 H new ATOM 198 N VAL A 17 -1.644 -3.595 2.243 1.00 0.00 N ATOM 199 CA VAL A 17 -3.093 -3.782 1.917 1.00 0.00 C ATOM 200 C VAL A 17 -3.852 -2.456 2.098 1.00 0.00 C ATOM 201 O VAL A 17 -3.802 -1.840 3.145 1.00 0.00 O ATOM 202 CB VAL A 17 -3.602 -4.834 2.915 1.00 0.00 C ATOM 203 CG1 VAL A 17 -5.063 -5.185 2.599 1.00 0.00 C ATOM 204 CG2 VAL A 17 -2.749 -6.105 2.821 1.00 0.00 C ATOM 0 H VAL A 17 -1.389 -3.791 3.211 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.243 -4.099 0.885 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.532 -4.424 3.923 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.420 -5.931 3.309 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.678 -4.288 2.676 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.130 -5.585 1.587 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.118 -6.844 3.532 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.811 -6.511 1.811 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.711 -5.865 3.053 1.00 0.00 H new ATOM 214 N CYS A 18 -4.564 -2.019 1.091 1.00 0.00 N ATOM 215 CA CYS A 18 -5.335 -0.738 1.210 1.00 0.00 C ATOM 216 C CYS A 18 -6.837 -1.040 1.141 1.00 0.00 C ATOM 217 O CYS A 18 -7.292 -1.762 0.272 1.00 0.00 O ATOM 218 CB CYS A 18 -4.910 0.122 0.014 1.00 0.00 C ATOM 219 SG CYS A 18 -3.148 -0.101 -0.344 1.00 0.00 S ATOM 0 H CYS A 18 -4.647 -2.491 0.191 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.139 -0.227 2.153 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.501 -0.147 -0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.113 1.172 0.225 1.00 0.00 H new ATOM 224 N CYS A 19 -7.622 -0.501 2.043 1.00 0.00 N ATOM 225 CA CYS A 19 -9.093 -0.771 2.007 1.00 0.00 C ATOM 226 C CYS A 19 -9.901 0.527 1.818 1.00 0.00 C ATOM 227 O CYS A 19 -11.120 0.497 1.807 1.00 0.00 O ATOM 228 CB CYS A 19 -9.421 -1.435 3.344 1.00 0.00 C ATOM 229 SG CYS A 19 -8.733 -3.114 3.365 1.00 0.00 S ATOM 0 H CYS A 19 -7.310 0.110 2.798 1.00 0.00 H new ATOM 0 HA CYS A 19 -9.358 -1.410 1.165 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -9.007 -0.850 4.165 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -10.501 -1.470 3.490 1.00 0.00 H new ATOM 234 N ARG A 20 -9.249 1.660 1.661 1.00 0.00 N ATOM 235 CA ARG A 20 -10.009 2.929 1.464 1.00 0.00 C ATOM 236 C ARG A 20 -9.821 3.433 0.025 1.00 0.00 C ATOM 237 O ARG A 20 -8.719 3.753 -0.398 1.00 0.00 O ATOM 238 CB ARG A 20 -9.440 3.933 2.484 1.00 0.00 C ATOM 239 CG ARG A 20 -7.906 3.961 2.427 1.00 0.00 C ATOM 240 CD ARG A 20 -7.395 5.217 3.156 1.00 0.00 C ATOM 241 NE ARG A 20 -6.182 4.780 3.914 1.00 0.00 N ATOM 242 CZ ARG A 20 -4.975 5.020 3.465 1.00 0.00 C ATOM 243 NH1 ARG A 20 -4.775 5.599 2.307 1.00 0.00 N ATOM 244 NH2 ARG A 20 -3.949 4.641 4.167 1.00 0.00 N ATOM 0 H ARG A 20 -8.233 1.755 1.661 1.00 0.00 H new ATOM 0 HA ARG A 20 -11.079 2.790 1.616 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.834 4.928 2.279 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.766 3.662 3.488 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.497 3.064 2.892 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.569 3.965 1.391 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.150 6.008 2.448 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.155 5.615 3.829 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.297 4.285 4.798 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.570 5.875 1.731 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.824 5.774 1.982 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.089 4.162 5.057 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.004 4.822 3.828 1.00 0.00 H new ATOM 258 N PHE A 21 -10.889 3.500 -0.732 1.00 0.00 N ATOM 259 CA PHE A 21 -10.789 3.979 -2.146 1.00 0.00 C ATOM 260 C PHE A 21 -12.019 4.825 -2.490 1.00 0.00 C ATOM 261 O PHE A 21 -11.857 6.017 -2.658 1.00 0.00 O ATOM 262 CB PHE A 21 -10.754 2.717 -3.009 1.00 0.00 C ATOM 263 CG PHE A 21 -9.378 2.080 -2.944 1.00 0.00 C ATOM 264 CD1 PHE A 21 -9.091 1.135 -1.952 1.00 0.00 C ATOM 265 CD2 PHE A 21 -8.396 2.436 -3.872 1.00 0.00 C ATOM 266 CE1 PHE A 21 -7.827 0.542 -1.892 1.00 0.00 C ATOM 267 CE2 PHE A 21 -7.125 1.840 -3.813 1.00 0.00 C ATOM 268 CZ PHE A 21 -6.842 0.895 -2.823 1.00 0.00 C ATOM 269 OXT PHE A 21 -13.101 4.265 -2.601 1.00 0.00 O ATOM 0 H PHE A 21 -11.829 3.243 -0.430 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.906 4.597 -2.309 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.508 2.009 -2.663 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -11.000 2.966 -4.041 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -9.848 0.864 -1.231 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.614 3.169 -4.635 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.610 -0.189 -1.127 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.367 2.112 -4.533 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.865 0.437 -2.776 1.00 0.00 H new TER 279 PHE A 21