USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 11 ASN : amide:sc= -0.0597 X(o=-0.06,f=0) 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 -13.644 -5.570 -2.326 1.00 0.00 N ATOM 2 CA GLY A 1 -13.320 -5.607 -0.872 1.00 0.00 C ATOM 3 C GLY A 1 -12.106 -4.715 -0.584 1.00 0.00 C ATOM 4 O GLY A 1 -12.231 -3.517 -0.445 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.468 -6.177 -2.514 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.862 -4.593 -2.608 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.829 -5.914 -2.872 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.177 -5.268 -0.291 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.111 -6.631 -0.563 1.00 0.00 H new ATOM 10 N CYS A 2 -10.928 -5.286 -0.509 1.00 0.00 N ATOM 11 CA CYS A 2 -9.701 -4.471 -0.241 1.00 0.00 C ATOM 12 C CYS A 2 -8.762 -4.567 -1.445 1.00 0.00 C ATOM 13 O CYS A 2 -8.804 -5.527 -2.193 1.00 0.00 O ATOM 14 CB CYS A 2 -9.061 -5.104 1.004 1.00 0.00 C ATOM 15 SG CYS A 2 -8.407 -3.810 2.093 1.00 0.00 S ATOM 0 H CYS A 2 -10.763 -6.286 -0.622 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.919 -3.415 -0.080 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.800 -5.701 1.539 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.259 -5.780 0.707 1.00 0.00 H new ATOM 20 N ARG A 3 -7.922 -3.586 -1.643 1.00 0.00 N ATOM 21 CA ARG A 3 -6.984 -3.629 -2.806 1.00 0.00 C ATOM 22 C ARG A 3 -5.533 -3.649 -2.308 1.00 0.00 C ATOM 23 O ARG A 3 -5.241 -3.169 -1.231 1.00 0.00 O ATOM 24 CB ARG A 3 -7.264 -2.351 -3.609 1.00 0.00 C ATOM 25 CG ARG A 3 -8.590 -2.484 -4.361 1.00 0.00 C ATOM 26 CD ARG A 3 -8.416 -1.958 -5.798 1.00 0.00 C ATOM 27 NE ARG A 3 -9.701 -1.255 -6.130 1.00 0.00 N ATOM 28 CZ ARG A 3 -9.953 -0.830 -7.355 1.00 0.00 C ATOM 29 NH1 ARG A 3 -9.083 -1.019 -8.315 1.00 0.00 N ATOM 30 NH2 ARG A 3 -11.081 -0.194 -7.598 1.00 0.00 N ATOM 0 H ARG A 3 -7.844 -2.758 -1.052 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.127 -4.521 -3.416 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.301 -1.492 -2.939 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.453 -2.170 -4.315 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.908 -3.526 -4.379 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.370 -1.922 -3.848 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.568 -1.277 -5.866 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.225 -2.775 -6.494 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.392 -1.103 -5.396 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.204 -1.497 -8.119 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.285 -0.688 -9.258 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.749 -0.034 -6.844 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.286 0.139 -8.540 1.00 0.00 H new ATOM 44 N PHE A 4 -4.631 -4.200 -3.078 1.00 0.00 N ATOM 45 CA PHE A 4 -3.198 -4.253 -2.643 1.00 0.00 C ATOM 46 C PHE A 4 -2.408 -3.148 -3.341 1.00 0.00 C ATOM 47 O PHE A 4 -2.504 -2.981 -4.544 1.00 0.00 O ATOM 48 CB PHE A 4 -2.705 -5.636 -3.086 1.00 0.00 C ATOM 49 CG PHE A 4 -1.696 -6.171 -2.100 1.00 0.00 C ATOM 50 CD1 PHE A 4 -1.990 -6.180 -0.731 1.00 0.00 C ATOM 51 CD2 PHE A 4 -0.466 -6.662 -2.552 1.00 0.00 C ATOM 52 CE1 PHE A 4 -1.055 -6.678 0.182 1.00 0.00 C ATOM 53 CE2 PHE A 4 0.469 -7.161 -1.638 1.00 0.00 C ATOM 54 CZ PHE A 4 0.174 -7.168 -0.272 1.00 0.00 C ATOM 0 H PHE A 4 -4.822 -4.616 -3.989 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.076 -4.105 -1.570 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.548 -6.323 -3.163 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.256 -5.570 -4.077 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.939 -5.802 -0.380 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.238 -6.656 -3.608 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.282 -6.684 1.238 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.418 -7.540 -1.988 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.896 -7.552 0.434 1.00 0.00 H new ATOM 64 N CYS A 5 -1.633 -2.395 -2.605 1.00 0.00 N ATOM 65 CA CYS A 5 -0.840 -1.298 -3.240 1.00 0.00 C ATOM 66 C CYS A 5 0.630 -1.412 -2.829 1.00 0.00 C ATOM 67 O CYS A 5 0.944 -1.875 -1.749 1.00 0.00 O ATOM 68 CB CYS A 5 -1.436 0.015 -2.706 1.00 0.00 C ATOM 69 SG CYS A 5 -3.217 -0.166 -2.418 1.00 0.00 S ATOM 0 H CYS A 5 -1.514 -2.490 -1.596 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.884 -1.346 -4.328 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.938 0.296 -1.778 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.257 0.819 -3.420 1.00 0.00 H new ATOM 74 N CYS A 6 1.535 -0.981 -3.671 1.00 0.00 N ATOM 75 CA CYS A 6 2.991 -1.054 -3.323 1.00 0.00 C ATOM 76 C CYS A 6 3.627 0.334 -3.454 1.00 0.00 C ATOM 77 O CYS A 6 4.712 0.492 -3.990 1.00 0.00 O ATOM 78 CB CYS A 6 3.590 -2.041 -4.328 1.00 0.00 C ATOM 79 SG CYS A 6 2.594 -3.556 -4.358 1.00 0.00 S ATOM 0 H CYS A 6 1.330 -0.581 -4.587 1.00 0.00 H new ATOM 0 HA CYS A 6 3.165 -1.380 -2.297 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.618 -1.592 -5.321 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.619 -2.275 -4.054 1.00 0.00 H new ATOM 84 N ASN A 7 2.948 1.343 -2.959 1.00 0.00 N ATOM 85 CA ASN A 7 3.473 2.741 -3.024 1.00 0.00 C ATOM 86 C ASN A 7 2.542 3.674 -2.241 1.00 0.00 C ATOM 87 O ASN A 7 1.489 4.064 -2.720 1.00 0.00 O ATOM 88 CB ASN A 7 3.476 3.117 -4.512 1.00 0.00 C ATOM 89 CG ASN A 7 4.839 3.714 -4.878 1.00 0.00 C ATOM 90 OD1 ASN A 7 5.345 4.575 -4.186 1.00 0.00 O ATOM 91 ND2 ASN A 7 5.454 3.302 -5.949 1.00 0.00 N ATOM 0 H ASN A 7 2.038 1.253 -2.506 1.00 0.00 H new ATOM 0 HA ASN A 7 4.470 2.826 -2.591 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.276 2.236 -5.122 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.683 3.836 -4.719 1.00 0.00 H new ATOM 0 HD21 ASN A 7 6.357 3.702 -6.204 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.033 2.579 -6.533 1.00 0.00 H new ATOM 98 N CYS A 8 2.908 4.022 -1.035 1.00 0.00 N ATOM 99 CA CYS A 8 2.029 4.925 -0.214 1.00 0.00 C ATOM 100 C CYS A 8 2.846 5.856 0.662 1.00 0.00 C ATOM 101 O CYS A 8 2.486 6.992 0.888 1.00 0.00 O ATOM 102 CB CYS A 8 1.214 4.003 0.715 1.00 0.00 C ATOM 103 SG CYS A 8 2.166 3.614 2.236 1.00 0.00 S ATOM 0 H CYS A 8 3.771 3.725 -0.580 1.00 0.00 H new ATOM 0 HA CYS A 8 1.410 5.533 -0.874 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.274 4.485 0.981 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.962 3.081 0.191 1.00 0.00 H new ATOM 108 N CYS A 9 3.892 5.344 1.236 1.00 0.00 N ATOM 109 CA CYS A 9 4.676 6.143 2.193 1.00 0.00 C ATOM 110 C CYS A 9 6.150 5.743 2.122 1.00 0.00 C ATOM 111 O CYS A 9 6.458 4.580 1.928 1.00 0.00 O ATOM 112 CB CYS A 9 4.043 5.743 3.540 1.00 0.00 C ATOM 113 SG CYS A 9 2.261 5.345 3.319 1.00 0.00 S ATOM 0 H CYS A 9 4.236 4.397 1.078 1.00 0.00 H new ATOM 0 HA CYS A 9 4.655 7.218 2.013 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.566 4.880 3.953 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.154 6.556 4.257 1.00 0.00 H new ATOM 118 N PRO A 10 7.020 6.714 2.278 1.00 0.00 N ATOM 119 CA PRO A 10 8.485 6.449 2.217 1.00 0.00 C ATOM 120 C PRO A 10 8.974 5.695 3.469 1.00 0.00 C ATOM 121 O PRO A 10 9.860 6.147 4.171 1.00 0.00 O ATOM 122 CB PRO A 10 9.098 7.850 2.143 1.00 0.00 C ATOM 123 CG PRO A 10 8.084 8.755 2.768 1.00 0.00 C ATOM 124 CD PRO A 10 6.730 8.139 2.523 1.00 0.00 C ATOM 0 HA PRO A 10 8.763 5.817 1.374 1.00 0.00 H new ATOM 0 HB2 PRO A 10 10.047 7.893 2.677 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.300 8.138 1.111 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.271 8.863 3.836 1.00 0.00 H new ATOM 0 HG3 PRO A 10 8.138 9.753 2.333 1.00 0.00 H new ATOM 0 HD2 PRO A 10 6.072 8.270 3.382 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.233 8.597 1.668 1.00 0.00 H new ATOM 132 N ASN A 11 8.404 4.547 3.745 1.00 0.00 N ATOM 133 CA ASN A 11 8.833 3.756 4.945 1.00 0.00 C ATOM 134 C ASN A 11 8.501 2.265 4.756 1.00 0.00 C ATOM 135 O ASN A 11 8.304 1.547 5.718 1.00 0.00 O ATOM 136 CB ASN A 11 8.026 4.336 6.114 1.00 0.00 C ATOM 137 CG ASN A 11 8.977 4.861 7.192 1.00 0.00 C ATOM 138 OD1 ASN A 11 8.893 6.006 7.582 1.00 0.00 O ATOM 139 ND2 ASN A 11 9.883 4.071 7.698 1.00 0.00 N ATOM 0 H ASN A 11 7.660 4.122 3.192 1.00 0.00 H new ATOM 0 HA ASN A 11 9.908 3.822 5.113 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.383 5.142 5.760 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.374 3.570 6.533 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.517 4.417 8.418 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.958 3.107 7.373 1.00 0.00 H new ATOM 146 N MET A 12 8.435 1.797 3.528 1.00 0.00 N ATOM 147 CA MET A 12 8.111 0.354 3.280 1.00 0.00 C ATOM 148 C MET A 12 8.264 0.027 1.787 1.00 0.00 C ATOM 149 O MET A 12 7.387 0.309 0.991 1.00 0.00 O ATOM 150 CB MET A 12 6.648 0.185 3.716 1.00 0.00 C ATOM 151 CG MET A 12 6.322 -1.304 3.870 1.00 0.00 C ATOM 152 SD MET A 12 4.739 -1.488 4.730 1.00 0.00 S ATOM 153 CE MET A 12 3.664 -1.318 3.283 1.00 0.00 C ATOM 0 H MET A 12 8.592 2.354 2.688 1.00 0.00 H new ATOM 0 HA MET A 12 8.777 -0.314 3.826 1.00 0.00 H new ATOM 0 HB2 MET A 12 6.478 0.704 4.660 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.985 0.638 2.979 1.00 0.00 H new ATOM 0 HG2 MET A 12 6.274 -1.780 2.891 1.00 0.00 H new ATOM 0 HG3 MET A 12 7.112 -1.805 4.429 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.622 -1.402 3.592 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.828 -0.345 2.820 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.894 -2.105 2.565 1.00 0.00 H new ATOM 163 N SER A 13 9.366 -0.564 1.402 1.00 0.00 N ATOM 164 CA SER A 13 9.572 -0.908 -0.043 1.00 0.00 C ATOM 165 C SER A 13 8.906 -2.253 -0.373 1.00 0.00 C ATOM 166 O SER A 13 9.565 -3.218 -0.719 1.00 0.00 O ATOM 167 CB SER A 13 11.090 -0.991 -0.228 1.00 0.00 C ATOM 168 OG SER A 13 11.570 0.260 -0.709 1.00 0.00 O ATOM 0 H SER A 13 10.133 -0.824 2.022 1.00 0.00 H new ATOM 0 HA SER A 13 9.127 -0.167 -0.708 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.571 -1.240 0.718 1.00 0.00 H new ATOM 0 HB3 SER A 13 11.340 -1.785 -0.931 1.00 0.00 H new ATOM 0 HG SER A 13 12.542 0.214 -0.828 1.00 0.00 H new ATOM 174 N GLY A 14 7.605 -2.321 -0.274 1.00 0.00 N ATOM 175 CA GLY A 14 6.891 -3.594 -0.585 1.00 0.00 C ATOM 176 C GLY A 14 5.442 -3.284 -0.960 1.00 0.00 C ATOM 177 O GLY A 14 5.171 -2.379 -1.726 1.00 0.00 O ATOM 0 H GLY A 14 7.004 -1.547 0.010 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.388 -4.112 -1.406 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.921 -4.261 0.277 1.00 0.00 H new ATOM 181 N CYS A 15 4.512 -4.020 -0.424 1.00 0.00 N ATOM 182 CA CYS A 15 3.075 -3.770 -0.741 1.00 0.00 C ATOM 183 C CYS A 15 2.246 -3.779 0.547 1.00 0.00 C ATOM 184 O CYS A 15 2.628 -4.382 1.533 1.00 0.00 O ATOM 185 CB CYS A 15 2.662 -4.926 -1.655 1.00 0.00 C ATOM 186 SG CYS A 15 3.614 -4.854 -3.195 1.00 0.00 S ATOM 0 H CYS A 15 4.683 -4.789 0.224 1.00 0.00 H new ATOM 0 HA CYS A 15 2.917 -2.802 -1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.834 -5.878 -1.154 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.595 -4.868 -1.872 1.00 0.00 H new ATOM 191 N GLY A 16 1.119 -3.116 0.552 1.00 0.00 N ATOM 192 CA GLY A 16 0.269 -3.085 1.778 1.00 0.00 C ATOM 193 C GLY A 16 -1.196 -3.268 1.385 1.00 0.00 C ATOM 194 O GLY A 16 -1.575 -3.062 0.244 1.00 0.00 O ATOM 0 H GLY A 16 0.750 -2.593 -0.243 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.574 -3.874 2.465 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.401 -2.138 2.301 1.00 0.00 H new ATOM 198 N VAL A 17 -2.025 -3.649 2.322 1.00 0.00 N ATOM 199 CA VAL A 17 -3.473 -3.841 2.011 1.00 0.00 C ATOM 200 C VAL A 17 -4.199 -2.492 2.115 1.00 0.00 C ATOM 201 O VAL A 17 -4.131 -1.818 3.127 1.00 0.00 O ATOM 202 CB VAL A 17 -3.994 -4.823 3.071 1.00 0.00 C ATOM 203 CG1 VAL A 17 -5.406 -5.280 2.701 1.00 0.00 C ATOM 204 CG2 VAL A 17 -3.082 -6.051 3.149 1.00 0.00 C ATOM 0 H VAL A 17 -1.762 -3.836 3.290 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.637 -4.224 1.004 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.007 -4.317 4.037 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.772 -5.977 3.455 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -6.068 -4.415 2.654 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.386 -5.775 1.730 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.462 -6.739 3.904 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.061 -6.551 2.180 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.073 -5.738 3.418 1.00 0.00 H new ATOM 214 N CYS A 18 -4.893 -2.100 1.085 1.00 0.00 N ATOM 215 CA CYS A 18 -5.622 -0.798 1.125 1.00 0.00 C ATOM 216 C CYS A 18 -7.133 -1.034 1.078 1.00 0.00 C ATOM 217 O CYS A 18 -7.636 -1.666 0.169 1.00 0.00 O ATOM 218 CB CYS A 18 -5.179 -0.035 -0.130 1.00 0.00 C ATOM 219 SG CYS A 18 -3.400 -0.233 -0.404 1.00 0.00 S ATOM 0 H CYS A 18 -4.989 -2.624 0.215 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.402 -0.246 2.039 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.729 -0.401 -0.997 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.420 1.023 -0.023 1.00 0.00 H new ATOM 224 N CYS A 19 -7.861 -0.525 2.034 1.00 0.00 N ATOM 225 CA CYS A 19 -9.349 -0.717 2.026 1.00 0.00 C ATOM 226 C CYS A 19 -10.074 0.632 1.887 1.00 0.00 C ATOM 227 O CYS A 19 -11.281 0.695 1.980 1.00 0.00 O ATOM 228 CB CYS A 19 -9.678 -1.374 3.371 1.00 0.00 C ATOM 229 SG CYS A 19 -10.020 -3.134 3.109 1.00 0.00 S ATOM 0 H CYS A 19 -7.497 0.014 2.819 1.00 0.00 H new ATOM 0 HA CYS A 19 -9.674 -1.329 1.185 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.844 -1.253 4.062 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -10.541 -0.888 3.825 1.00 0.00 H new ATOM 234 N ARG A 20 -9.351 1.705 1.660 1.00 0.00 N ATOM 235 CA ARG A 20 -10.004 3.040 1.502 1.00 0.00 C ATOM 236 C ARG A 20 -9.864 3.521 0.054 1.00 0.00 C ATOM 237 O ARG A 20 -8.772 3.831 -0.390 1.00 0.00 O ATOM 238 CB ARG A 20 -9.256 3.982 2.455 1.00 0.00 C ATOM 239 CG ARG A 20 -9.584 3.614 3.907 1.00 0.00 C ATOM 240 CD ARG A 20 -10.618 4.598 4.466 1.00 0.00 C ATOM 241 NE ARG A 20 -10.108 4.975 5.825 1.00 0.00 N ATOM 242 CZ ARG A 20 -9.713 6.203 6.107 1.00 0.00 C ATOM 243 NH1 ARG A 20 -9.719 7.142 5.194 1.00 0.00 N ATOM 244 NH2 ARG A 20 -9.320 6.487 7.321 1.00 0.00 N ATOM 0 H ARG A 20 -8.334 1.711 1.578 1.00 0.00 H new ATOM 0 HA ARG A 20 -11.069 3.004 1.731 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.182 3.909 2.285 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.541 5.016 2.258 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.972 2.596 3.956 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.678 3.640 4.513 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.715 5.474 3.825 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.605 4.139 4.529 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.065 4.262 6.553 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.032 6.930 4.247 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.410 8.085 5.430 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.320 5.763 8.040 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.013 7.432 7.550 1.00 0.00 H new ATOM 258 N PHE A 21 -10.949 3.592 -0.675 1.00 0.00 N ATOM 259 CA PHE A 21 -10.881 4.049 -2.090 1.00 0.00 C ATOM 260 C PHE A 21 -12.112 4.888 -2.429 1.00 0.00 C ATOM 261 O PHE A 21 -11.933 6.019 -2.846 1.00 0.00 O ATOM 262 CB PHE A 21 -10.861 2.769 -2.936 1.00 0.00 C ATOM 263 CG PHE A 21 -9.484 2.151 -2.898 1.00 0.00 C ATOM 264 CD1 PHE A 21 -9.150 1.268 -1.868 1.00 0.00 C ATOM 265 CD2 PHE A 21 -8.543 2.466 -3.883 1.00 0.00 C ATOM 266 CE1 PHE A 21 -7.876 0.698 -1.823 1.00 0.00 C ATOM 267 CE2 PHE A 21 -7.269 1.893 -3.839 1.00 0.00 C ATOM 268 CZ PHE A 21 -6.933 1.010 -2.808 1.00 0.00 C ATOM 269 OXT PHE A 21 -13.216 4.393 -2.261 1.00 0.00 O ATOM 0 H PHE A 21 -11.884 3.351 -0.345 1.00 0.00 H new ATOM 0 HA PHE A 21 -10.004 4.669 -2.276 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.598 2.061 -2.557 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -11.138 2.998 -3.965 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -9.877 1.026 -1.107 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.800 3.151 -4.677 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.618 0.015 -1.027 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.543 2.132 -4.602 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.947 0.570 -2.772 1.00 0.00 H new TER 279 PHE A 21