USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.489 (180deg=-0.489) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.451 0.040 -0.354 1.00 25.00 N ATOM 2 CA GLY A 1 1.778 -0.768 -1.517 1.00 25.00 C ATOM 3 C GLY A 1 1.991 0.165 -2.695 1.00 25.00 C ATOM 4 O GLY A 1 2.392 1.311 -2.500 1.00 25.00 O ATOM 0 H2 GLY A 1 1.300 -0.579 0.468 1.00 25.00 H new ATOM 0 HA2 GLY A 1 2.676 -1.357 -1.331 1.00 25.00 H new ATOM 0 HA3 GLY A 1 0.973 -1.472 -1.730 1.00 25.00 H new ATOM 8 N SER A 2 1.740 -0.308 -3.910 1.00 25.00 N ATOM 9 CA SER A 2 2.028 0.461 -5.119 1.00 25.00 C ATOM 10 C SER A 2 0.856 1.212 -5.747 1.00 25.00 C ATOM 11 O SER A 2 1.058 2.130 -6.542 1.00 25.00 O ATOM 12 CB SER A 2 2.572 -0.496 -6.180 1.00 25.00 C ATOM 13 OG SER A 2 3.753 -1.135 -5.728 1.00 25.00 O ATOM 0 H SER A 2 1.335 -1.227 -4.087 1.00 25.00 H new ATOM 0 HA SER A 2 2.734 1.227 -4.797 1.00 25.00 H new ATOM 0 HB2 SER A 2 1.818 -1.245 -6.420 1.00 25.00 H new ATOM 0 HB3 SER A 2 2.780 0.053 -7.098 1.00 25.00 H new ATOM 0 HG SER A 2 4.082 -1.744 -6.422 1.00 25.00 H new ATOM 19 N ARG A 3 -0.366 0.777 -5.455 1.00 25.00 N ATOM 20 CA ARG A 3 -1.561 1.266 -6.139 1.00 25.00 C ATOM 21 C ARG A 3 -2.175 2.489 -5.459 1.00 25.00 C ATOM 22 O ARG A 3 -1.467 3.242 -4.795 1.00 25.00 O ATOM 23 CB ARG A 3 -2.571 0.121 -6.279 1.00 25.00 C ATOM 24 CG ARG A 3 -1.975 -1.228 -6.673 1.00 25.00 C ATOM 25 CD ARG A 3 -1.136 -1.147 -7.942 1.00 25.00 C ATOM 26 NE ARG A 3 -0.679 -2.461 -8.389 1.00 25.00 N ATOM 27 CZ ARG A 3 0.188 -2.676 -9.371 1.00 25.00 C ATOM 28 NH1 ARG A 3 0.744 -1.695 -10.054 1.00 25.00 N1+ ATOM 29 NH2 ARG A 3 0.522 -3.913 -9.671 1.00 25.00 N ATOM 0 H ARG A 3 -0.557 0.076 -4.739 1.00 25.00 H new ATOM 0 HA ARG A 3 -1.268 1.606 -7.132 1.00 25.00 H new ATOM 0 HB2 ARG A 3 -3.097 0.005 -5.332 1.00 25.00 H new ATOM 0 HB3 ARG A 3 -3.315 0.403 -7.024 1.00 25.00 H new ATOM 0 HG2 ARG A 3 -1.357 -1.601 -5.856 1.00 25.00 H new ATOM 0 HG3 ARG A 3 -2.780 -1.948 -6.819 1.00 25.00 H new ATOM 0 HD2 ARG A 3 -1.722 -0.680 -8.733 1.00 25.00 H new ATOM 0 HD3 ARG A 3 -0.273 -0.506 -7.764 1.00 25.00 H new ATOM 0 HE ARG A 3 -1.056 -3.278 -7.908 1.00 25.00 H new ATOM 0 HH11 ARG A 3 0.512 -0.726 -9.835 1.00 25.00 H new ATOM 0 HH12 ARG A 3 1.406 -1.905 -10.801 1.00 25.00 H new ATOM 0 HH21 ARG A 3 0.116 -4.691 -9.151 1.00 25.00 H new ATOM 0 HH22 ARG A 3 1.187 -4.094 -10.423 1.00 25.00 H new ATOM 43 N GLY A 4 -3.473 2.712 -5.635 1.00 25.00 N ATOM 44 CA GLY A 4 -4.137 3.834 -4.995 1.00 25.00 C ATOM 45 C GLY A 4 -4.249 3.649 -3.494 1.00 25.00 C ATOM 46 O GLY A 4 -3.905 2.589 -2.977 1.00 25.00 O ATOM 0 H GLY A 4 -4.081 2.132 -6.213 1.00 25.00 H new ATOM 0 HA2 GLY A 4 -3.586 4.750 -5.207 1.00 25.00 H new ATOM 0 HA3 GLY A 4 -5.133 3.956 -5.420 1.00 25.00 H new ATOM 50 N TRP A 5 -4.727 4.666 -2.784 1.00 25.00 N ATOM 51 CA TRP A 5 -4.795 4.642 -1.326 1.00 25.00 C ATOM 52 C TRP A 5 -5.541 3.440 -0.753 1.00 25.00 C ATOM 53 O TRP A 5 -6.513 2.966 -1.341 1.00 25.00 O ATOM 54 CB TRP A 5 -5.487 5.909 -0.818 1.00 25.00 C ATOM 55 CG TRP A 5 -5.063 7.167 -1.515 1.00 25.00 C ATOM 56 CD1 TRP A 5 -5.808 7.930 -2.363 1.00 25.00 C ATOM 57 CD2 TRP A 5 -3.796 7.834 -1.418 1.00 25.00 C ATOM 58 NE1 TRP A 5 -5.105 9.023 -2.795 1.00 25.00 N ATOM 59 CE2 TRP A 5 -3.861 8.995 -2.223 1.00 25.00 C ATOM 60 CE3 TRP A 5 -2.608 7.563 -0.726 1.00 25.00 C ATOM 61 CZ2 TRP A 5 -2.788 9.886 -2.335 1.00 25.00 C ATOM 62 CZ3 TRP A 5 -1.546 8.464 -0.819 1.00 25.00 C ATOM 63 CH2 TRP A 5 -1.645 9.613 -1.626 1.00 25.00 C ATOM 0 H TRP A 5 -5.077 5.528 -3.201 1.00 25.00 H new ATOM 0 HA TRP A 5 -3.761 4.576 -0.989 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -6.565 5.790 -0.932 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -5.289 6.014 0.249 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -6.822 7.702 -2.657 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -5.450 9.738 -3.435 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -2.515 6.668 -0.128 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -2.857 10.763 -2.961 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -0.638 8.277 -0.265 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -0.807 10.291 -1.688 1.00 25.00 H new ATOM 74 N GLY A 6 -5.103 2.954 0.405 1.00 25.00 N ATOM 75 CA GLY A 6 -5.831 1.900 1.089 1.00 25.00 C ATOM 76 C GLY A 6 -5.062 1.157 2.165 1.00 25.00 C ATOM 77 O GLY A 6 -4.493 1.757 3.076 1.00 25.00 O ATOM 0 H GLY A 6 -4.258 3.271 0.881 1.00 25.00 H new ATOM 0 HA2 GLY A 6 -6.723 2.335 1.541 1.00 25.00 H new ATOM 0 HA3 GLY A 6 -6.170 1.177 0.346 1.00 25.00 H new ATOM 81 N PHE A 7 -5.074 -0.168 2.059 1.00 25.00 N ATOM 82 CA PHE A 7 -4.401 -1.052 3.008 1.00 25.00 C ATOM 83 C PHE A 7 -2.917 -1.110 2.650 1.00 25.00 C ATOM 84 O PHE A 7 -2.455 -0.330 1.819 1.00 25.00 O ATOM 85 CB PHE A 7 -5.064 -2.434 2.962 1.00 25.00 C ATOM 86 CG PHE A 7 -6.235 -2.592 3.897 1.00 25.00 C ATOM 87 CD1 PHE A 7 -7.111 -1.544 4.172 1.00 25.00 C ATOM 88 CD2 PHE A 7 -6.469 -3.828 4.496 1.00 25.00 C ATOM 89 CE1 PHE A 7 -8.194 -1.721 5.028 1.00 25.00 C ATOM 90 CE2 PHE A 7 -7.556 -4.018 5.346 1.00 25.00 C ATOM 91 CZ PHE A 7 -8.420 -2.962 5.615 1.00 25.00 C ATOM 0 H PHE A 7 -5.554 -0.663 1.307 1.00 25.00 H new ATOM 0 HA PHE A 7 -4.489 -0.679 4.028 1.00 25.00 H new ATOM 0 HB2 PHE A 7 -5.399 -2.630 1.943 1.00 25.00 H new ATOM 0 HB3 PHE A 7 -4.317 -3.190 3.203 1.00 25.00 H new ATOM 0 HD1 PHE A 7 -6.947 -0.580 3.714 1.00 25.00 H new ATOM 0 HD2 PHE A 7 -5.798 -4.651 4.298 1.00 25.00 H new ATOM 0 HE1 PHE A 7 -8.859 -0.896 5.236 1.00 25.00 H new ATOM 0 HE2 PHE A 7 -7.728 -4.985 5.796 1.00 25.00 H new ATOM 0 HZ PHE A 7 -9.262 -3.104 6.276 1.00 25.00 H new ATOM 101 N GLU A 8 -2.174 -2.048 3.273 1.00 25.00 N ATOM 102 CA GLU A 8 -0.720 -2.187 3.119 1.00 25.00 C ATOM 103 C GLU A 8 0.002 -1.063 3.853 1.00 25.00 C ATOM 104 O GLU A 8 -0.494 0.037 3.997 1.00 25.00 O ATOM 105 CB GLU A 8 -0.342 -2.374 1.623 1.00 25.00 C ATOM 106 CG GLU A 8 1.047 -1.852 1.194 1.00 25.00 C ATOM 107 CD GLU A 8 1.028 -0.371 0.858 1.00 25.00 C ATOM 108 OE1 GLU A 8 0.667 0.466 1.651 1.00 25.00 O ATOM 0 H GLU A 8 -2.578 -2.738 3.906 1.00 25.00 H new ATOM 0 HA GLU A 8 -0.370 -3.100 3.601 1.00 25.00 H new ATOM 0 HB2 GLU A 8 -0.395 -3.437 1.388 1.00 25.00 H new ATOM 0 HB3 GLU A 8 -1.097 -1.875 1.015 1.00 25.00 H new ATOM 0 HG2 GLU A 8 1.763 -2.031 1.996 1.00 25.00 H new ATOM 0 HG3 GLU A 8 1.392 -2.415 0.327 1.00 25.00 H new ATOM 115 N PRO A 9 1.193 -1.336 4.438 1.00 25.00 N ATOM 116 CA PRO A 9 2.006 -0.267 5.024 1.00 25.00 C ATOM 117 C PRO A 9 2.480 0.711 3.952 1.00 25.00 C ATOM 118 O PRO A 9 3.128 0.325 2.978 1.00 25.00 O ATOM 119 CB PRO A 9 3.164 -1.028 5.674 1.00 25.00 C ATOM 120 CG PRO A 9 3.259 -2.297 4.887 1.00 25.00 C ATOM 121 CD PRO A 9 1.831 -2.657 4.578 1.00 25.00 C ATOM 0 HA PRO A 9 1.465 0.352 5.740 1.00 25.00 H new ATOM 0 HB2 PRO A 9 4.092 -0.459 5.624 1.00 25.00 H new ATOM 0 HB3 PRO A 9 2.968 -1.227 6.728 1.00 25.00 H new ATOM 0 HG2 PRO A 9 3.839 -2.156 3.975 1.00 25.00 H new ATOM 0 HG3 PRO A 9 3.751 -3.083 5.459 1.00 25.00 H new ATOM 0 HD2 PRO A 9 1.749 -3.246 3.665 1.00 25.00 H new ATOM 0 HD3 PRO A 9 1.378 -3.244 5.377 1.00 25.00 H new ATOM 129 N GLY A 10 2.106 1.973 4.130 1.00 25.00 N ATOM 130 CA GLY A 10 2.236 2.974 3.085 1.00 25.00 C ATOM 131 C GLY A 10 0.888 3.539 2.674 1.00 25.00 C ATOM 132 O GLY A 10 0.825 4.565 1.998 1.00 25.00 O ATOM 0 H GLY A 10 1.706 2.327 4.999 1.00 25.00 H new ATOM 0 HA2 GLY A 10 2.878 3.783 3.434 1.00 25.00 H new ATOM 0 HA3 GLY A 10 2.725 2.532 2.217 1.00 25.00 H new ATOM 136 N VAL A 11 -0.183 2.882 3.106 1.00 25.00 N ATOM 137 CA VAL A 11 -1.560 3.312 2.867 1.00 25.00 C ATOM 138 C VAL A 11 -1.866 3.328 1.372 1.00 25.00 C ATOM 139 O VAL A 11 -2.485 4.253 0.847 1.00 25.00 O ATOM 140 CB VAL A 11 -1.891 4.686 3.503 1.00 25.00 C ATOM 141 CG1 VAL A 11 -3.402 4.875 3.640 1.00 25.00 C ATOM 142 CG2 VAL A 11 -1.257 4.822 4.889 1.00 25.00 C ATOM 0 H VAL A 11 -0.119 2.017 3.643 1.00 25.00 H new ATOM 0 HA VAL A 11 -2.200 2.580 3.360 1.00 25.00 H new ATOM 0 HB VAL A 11 -1.483 5.449 2.841 1.00 25.00 H new ATOM 0 HG11 VAL A 11 -3.608 5.847 4.089 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -3.866 4.825 2.655 1.00 25.00 H new ATOM 0 HG13 VAL A 11 -3.811 4.088 4.274 1.00 25.00 H new ATOM 0 HG21 VAL A 11 -1.507 5.796 5.309 1.00 25.00 H new ATOM 0 HG22 VAL A 11 -1.638 4.036 5.542 1.00 25.00 H new ATOM 0 HG23 VAL A 11 -0.174 4.730 4.804 1.00 25.00 H new ATOM 152 N ARG A 12 -1.450 2.268 0.689 1.00 25.00 N ATOM 153 CA ARG A 12 -1.726 2.072 -0.733 1.00 25.00 C ATOM 154 C ARG A 12 -2.154 0.629 -0.979 1.00 25.00 C ATOM 155 O ARG A 12 -1.369 -0.305 -0.816 1.00 25.00 O ATOM 156 CB ARG A 12 -0.507 2.407 -1.595 1.00 25.00 C ATOM 157 CG ARG A 12 -0.446 3.833 -2.118 1.00 25.00 C ATOM 158 CD ARG A 12 0.132 4.807 -1.108 1.00 25.00 C ATOM 159 NE ARG A 12 0.499 6.070 -1.749 1.00 25.00 N ATOM 160 CZ ARG A 12 1.631 6.302 -2.401 1.00 25.00 C ATOM 161 NH1 ARG A 12 2.577 5.395 -2.549 1.00 25.00 N1+ ATOM 162 NH2 ARG A 12 1.819 7.490 -2.938 1.00 25.00 N ATOM 0 H ARG A 12 -0.907 1.513 1.108 1.00 25.00 H new ATOM 0 HA ARG A 12 -2.531 2.750 -1.017 1.00 25.00 H new ATOM 0 HB2 ARG A 12 0.393 2.214 -1.011 1.00 25.00 H new ATOM 0 HB3 ARG A 12 -0.487 1.726 -2.446 1.00 25.00 H new ATOM 0 HG2 ARG A 12 0.158 3.857 -3.025 1.00 25.00 H new ATOM 0 HG3 ARG A 12 -1.449 4.157 -2.395 1.00 25.00 H new ATOM 0 HD2 ARG A 12 -0.597 4.994 -0.319 1.00 25.00 H new ATOM 0 HD3 ARG A 12 1.009 4.367 -0.634 1.00 25.00 H new ATOM 0 HE ARG A 12 -0.172 6.836 -1.690 1.00 25.00 H new ATOM 0 HH11 ARG A 12 2.456 4.463 -2.153 1.00 25.00 H new ATOM 0 HH12 ARG A 12 3.429 5.626 -3.060 1.00 25.00 H new ATOM 0 HH21 ARG A 12 1.102 8.210 -2.848 1.00 25.00 H new ATOM 0 HH22 ARG A 12 2.682 7.690 -3.444 1.00 25.00 H new ATOM 176 N CYS A 13 -3.406 0.449 -1.386 1.00 25.00 N ATOM 177 CA CYS A 13 -4.024 -0.870 -1.441 1.00 25.00 C ATOM 178 C CYS A 13 -3.242 -1.846 -2.314 1.00 25.00 C ATOM 179 O CYS A 13 -2.933 -1.561 -3.471 1.00 25.00 O ATOM 180 CB CYS A 13 -5.452 -0.749 -1.980 1.00 25.00 C ATOM 181 SG CYS A 13 -6.377 -2.318 -1.934 1.00 25.00 S ATOM 0 H CYS A 13 -4.017 1.209 -1.685 1.00 25.00 H new ATOM 0 HA CYS A 13 -4.029 -1.264 -0.425 1.00 25.00 H new ATOM 0 HB2 CYS A 13 -5.990 -0.001 -1.398 1.00 25.00 H new ATOM 0 HB3 CYS A 13 -5.415 -0.387 -3.008 1.00 25.00 H new ATOM 186 N LEU A 14 -2.935 -3.009 -1.749 1.00 25.00 N ATOM 187 CA LEU A 14 -2.269 -4.084 -2.475 1.00 25.00 C ATOM 188 C LEU A 14 -3.064 -5.383 -2.376 1.00 25.00 C ATOM 189 O LEU A 14 -3.265 -6.071 -3.375 1.00 25.00 O ATOM 190 CB LEU A 14 -0.859 -4.259 -1.903 1.00 25.00 C ATOM 191 CG LEU A 14 0.284 -4.667 -2.835 1.00 25.00 C ATOM 192 CD1 LEU A 14 0.120 -6.087 -3.362 1.00 25.00 C ATOM 193 CD2 LEU A 14 0.437 -3.688 -3.995 1.00 25.00 C ATOM 0 H LEU A 14 -3.141 -3.233 -0.775 1.00 25.00 H new ATOM 0 HA LEU A 14 -2.205 -3.826 -3.532 1.00 25.00 H new ATOM 0 HB2 LEU A 14 -0.577 -3.317 -1.433 1.00 25.00 H new ATOM 0 HB3 LEU A 14 -0.918 -5.005 -1.111 1.00 25.00 H new ATOM 0 HG LEU A 14 1.194 -4.638 -2.235 1.00 25.00 H new ATOM 0 HD11 LEU A 14 0.955 -6.330 -4.019 1.00 25.00 H new ATOM 0 HD12 LEU A 14 0.101 -6.786 -2.526 1.00 25.00 H new ATOM 0 HD13 LEU A 14 -0.814 -6.163 -3.919 1.00 25.00 H new ATOM 0 HD21 LEU A 14 1.258 -4.009 -4.636 1.00 25.00 H new ATOM 0 HD22 LEU A 14 -0.487 -3.662 -4.573 1.00 25.00 H new ATOM 0 HD23 LEU A 14 0.649 -2.692 -3.605 1.00 25.00 H new ATOM 205 N ILE A 15 -3.520 -5.706 -1.170 1.00 25.00 N ATOM 206 CA ILE A 15 -4.317 -6.904 -0.924 1.00 25.00 C ATOM 207 C ILE A 15 -5.626 -6.515 -0.243 1.00 25.00 C ATOM 208 O ILE A 15 -5.614 -5.906 0.827 1.00 25.00 O ATOM 209 CB ILE A 15 -3.560 -7.926 -0.043 1.00 25.00 C ATOM 210 CG1 ILE A 15 -2.201 -8.255 -0.672 1.00 25.00 C ATOM 211 CG2 ILE A 15 -4.404 -9.186 0.133 1.00 25.00 C ATOM 212 CD1 ILE A 15 -1.301 -9.146 0.163 1.00 25.00 C ATOM 0 H ILE A 15 -3.348 -5.145 -0.336 1.00 25.00 H new ATOM 0 HA ILE A 15 -4.518 -7.375 -1.886 1.00 25.00 H new ATOM 0 HB ILE A 15 -3.383 -7.494 0.942 1.00 25.00 H new ATOM 0 HG12 ILE A 15 -2.371 -8.738 -1.634 1.00 25.00 H new ATOM 0 HG13 ILE A 15 -1.676 -7.321 -0.872 1.00 25.00 H new ATOM 0 HG21 ILE A 15 -3.865 -9.901 0.754 1.00 25.00 H new ATOM 0 HG22 ILE A 15 -5.348 -8.928 0.613 1.00 25.00 H new ATOM 0 HG23 ILE A 15 -4.603 -9.630 -0.842 1.00 25.00 H new ATOM 0 HD11 ILE A 15 -0.366 -9.319 -0.369 1.00 25.00 H new ATOM 0 HD12 ILE A 15 -1.092 -8.661 1.116 1.00 25.00 H new ATOM 0 HD13 ILE A 15 -1.798 -10.099 0.343 1.00 25.00 H new ATOM 224 N TRP A 16 -6.731 -6.868 -0.891 1.00 25.00 N ATOM 225 CA TRP A 16 -8.098 -6.636 -0.427 1.00 25.00 C ATOM 226 C TRP A 16 -8.277 -5.557 0.640 1.00 25.00 C ATOM 227 O TRP A 16 -8.420 -5.843 1.828 1.00 25.00 O ATOM 228 CB TRP A 16 -8.729 -7.946 0.059 1.00 25.00 C ATOM 229 CG TRP A 16 -8.250 -9.183 -0.649 1.00 25.00 C ATOM 230 CD1 TRP A 16 -7.659 -10.268 -0.076 1.00 25.00 C ATOM 231 CD2 TRP A 16 -8.310 -9.481 -2.053 1.00 25.00 C ATOM 232 NE1 TRP A 16 -7.306 -11.199 -1.016 1.00 25.00 N ATOM 233 CE2 TRP A 16 -7.673 -10.729 -2.248 1.00 25.00 C ATOM 234 CE3 TRP A 16 -8.785 -8.790 -3.176 1.00 25.00 C ATOM 235 CZ2 TRP A 16 -7.486 -11.281 -3.520 1.00 25.00 C ATOM 236 CZ3 TRP A 16 -8.613 -9.349 -4.443 1.00 25.00 C ATOM 237 CH2 TRP A 16 -7.961 -10.586 -4.603 1.00 25.00 C ATOM 0 H TRP A 16 -6.699 -7.344 -1.793 1.00 25.00 H new ATOM 0 HA TRP A 16 -8.611 -6.249 -1.308 1.00 25.00 H new ATOM 0 HB2 TRP A 16 -8.528 -8.055 1.125 1.00 25.00 H new ATOM 0 HB3 TRP A 16 -9.811 -7.875 -0.056 1.00 25.00 H new ATOM 0 HD1 TRP A 16 -7.490 -10.380 0.985 1.00 25.00 H new ATOM 0 HE1 TRP A 16 -6.848 -12.091 -0.830 1.00 25.00 H new ATOM 0 HE3 TRP A 16 -9.278 -7.836 -3.062 1.00 25.00 H new ATOM 0 HZ2 TRP A 16 -6.982 -12.228 -3.646 1.00 25.00 H new ATOM 0 HZ3 TRP A 16 -8.985 -8.826 -5.312 1.00 25.00 H new ATOM 0 HH2 TRP A 16 -7.833 -10.995 -5.594 1.00 25.00 H new ATOM 248 N CYS A 17 -8.294 -4.302 0.205 1.00 25.00 N ATOM 249 CA CYS A 17 -8.591 -3.190 1.101 1.00 25.00 C ATOM 250 C CYS A 17 -10.083 -3.073 1.390 1.00 25.00 C ATOM 251 O CYS A 17 -10.938 -3.555 0.646 1.00 25.00 O ATOM 252 CB CYS A 17 -8.094 -1.870 0.505 1.00 25.00 C ATOM 253 SG CYS A 17 -8.225 -1.757 -1.309 1.00 25.00 S ATOM 0 H CYS A 17 -8.106 -4.029 -0.760 1.00 25.00 H new ATOM 0 HA CYS A 17 -8.072 -3.393 2.038 1.00 25.00 H new ATOM 0 HB2 CYS A 17 -8.660 -1.051 0.948 1.00 25.00 H new ATOM 0 HB3 CYS A 17 -7.052 -1.728 0.790 1.00 25.00 H new ATOM 258 N ASP A 18 -10.411 -2.385 2.497 1.00 25.00 N ATOM 259 CA ASP A 18 -11.801 -2.034 2.806 1.00 25.00 C ATOM 260 C ASP A 18 -12.430 -1.192 1.712 1.00 25.00 C ATOM 261 O ASP A 18 -11.901 -0.140 1.403 1.00 25.00 O ATOM 262 CB ASP A 18 -11.909 -1.308 4.156 1.00 25.00 C ATOM 263 CG ASP A 18 -13.353 -1.028 4.487 1.00 25.00 C ATOM 264 OD1 ASP A 18 -13.612 -0.475 5.536 1.00 25.00 O ATOM 265 OD2 ASP A 18 -14.207 -1.376 3.698 1.00 25.00 O1- ATOM 0 H ASP A 18 -9.733 -2.064 3.188 1.00 25.00 H new ATOM 0 HA ASP A 18 -12.352 -2.972 2.869 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -11.461 -1.917 4.941 1.00 25.00 H new ATOM 0 HB3 ASP A 18 -11.350 -0.373 4.119 1.00 25.00 H new TER 271 ASP A 18