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 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.303 -1.060 -0.654 1.00 25.00 N ATOM 2 CA GLY A 1 2.771 -0.554 -1.934 1.00 25.00 C ATOM 3 C GLY A 1 2.683 0.958 -2.017 1.00 25.00 C ATOM 4 O GLY A 1 2.469 1.613 -0.999 1.00 25.00 O ATOM 0 H2 GLY A 1 2.381 -2.097 -0.641 1.00 25.00 H new ATOM 0 HA2 GLY A 1 3.804 -0.866 -2.091 1.00 25.00 H new ATOM 0 HA3 GLY A 1 2.180 -0.996 -2.736 1.00 25.00 H new ATOM 8 N SER A 2 2.881 1.517 -3.207 1.00 25.00 N ATOM 9 CA SER A 2 3.020 2.964 -3.365 1.00 25.00 C ATOM 10 C SER A 2 1.937 3.693 -4.157 1.00 25.00 C ATOM 11 O SER A 2 1.886 4.922 -4.154 1.00 25.00 O ATOM 12 CB SER A 2 4.351 3.240 -4.062 1.00 25.00 C ATOM 13 OG SER A 2 5.431 2.668 -3.344 1.00 25.00 O ATOM 0 H SER A 2 2.949 0.991 -4.078 1.00 25.00 H new ATOM 0 HA SER A 2 2.942 3.352 -2.350 1.00 25.00 H new ATOM 0 HB2 SER A 2 4.327 2.834 -5.073 1.00 25.00 H new ATOM 0 HB3 SER A 2 4.501 4.316 -4.154 1.00 25.00 H new ATOM 0 HG SER A 2 6.271 2.857 -3.811 1.00 25.00 H new ATOM 19 N ARG A 3 1.108 2.949 -4.882 1.00 25.00 N ATOM 20 CA ARG A 3 0.057 3.531 -5.714 1.00 25.00 C ATOM 21 C ARG A 3 -1.200 3.871 -4.913 1.00 25.00 C ATOM 22 O ARG A 3 -1.124 4.109 -3.711 1.00 25.00 O ATOM 23 CB ARG A 3 -0.253 2.608 -6.899 1.00 25.00 C ATOM 24 CG ARG A 3 0.953 2.024 -7.624 1.00 25.00 C ATOM 25 CD ARG A 3 1.911 3.097 -8.119 1.00 25.00 C ATOM 26 NE ARG A 3 2.762 2.603 -9.203 1.00 25.00 N ATOM 27 CZ ARG A 3 3.915 1.965 -9.052 1.00 25.00 C ATOM 28 NH1 ARG A 3 4.435 1.699 -7.870 1.00 25.00 N1+ ATOM 29 NH2 ARG A 3 4.567 1.566 -10.124 1.00 25.00 N ATOM 0 H ARG A 3 1.144 1.930 -4.911 1.00 25.00 H new ATOM 0 HA ARG A 3 0.429 4.478 -6.105 1.00 25.00 H new ATOM 0 HB2 ARG A 3 -0.870 1.784 -6.541 1.00 25.00 H new ATOM 0 HB3 ARG A 3 -0.851 3.164 -7.620 1.00 25.00 H new ATOM 0 HG2 ARG A 3 1.484 1.349 -6.953 1.00 25.00 H new ATOM 0 HG3 ARG A 3 0.611 1.429 -8.470 1.00 25.00 H new ATOM 0 HD2 ARG A 3 1.343 3.960 -8.466 1.00 25.00 H new ATOM 0 HD3 ARG A 3 2.535 3.438 -7.293 1.00 25.00 H new ATOM 0 HE ARG A 3 2.440 2.763 -10.158 1.00 25.00 H new ATOM 0 HH11 ARG A 3 3.947 1.987 -7.022 1.00 25.00 H new ATOM 0 HH12 ARG A 3 5.325 1.205 -7.804 1.00 25.00 H new ATOM 0 HH21 ARG A 3 4.184 1.749 -11.051 1.00 25.00 H new ATOM 0 HH22 ARG A 3 5.455 1.074 -10.027 1.00 25.00 H new ATOM 43 N GLY A 4 -2.352 3.912 -5.577 1.00 25.00 N ATOM 44 CA GLY A 4 -3.576 4.384 -4.954 1.00 25.00 C ATOM 45 C GLY A 4 -4.107 3.576 -3.785 1.00 25.00 C ATOM 46 O GLY A 4 -3.807 2.396 -3.616 1.00 25.00 O ATOM 0 H GLY A 4 -2.459 3.622 -6.549 1.00 25.00 H new ATOM 0 HA2 GLY A 4 -3.411 5.406 -4.613 1.00 25.00 H new ATOM 0 HA3 GLY A 4 -4.352 4.425 -5.718 1.00 25.00 H new ATOM 50 N TRP A 5 -4.921 4.245 -2.976 1.00 25.00 N ATOM 51 CA TRP A 5 -4.953 4.061 -1.527 1.00 25.00 C ATOM 52 C TRP A 5 -5.469 2.715 -1.025 1.00 25.00 C ATOM 53 O TRP A 5 -6.255 2.047 -1.697 1.00 25.00 O ATOM 54 CB TRP A 5 -5.818 5.161 -0.902 1.00 25.00 C ATOM 55 CG TRP A 5 -5.947 6.411 -1.725 1.00 25.00 C ATOM 56 CD1 TRP A 5 -7.087 6.915 -2.272 1.00 25.00 C ATOM 57 CD2 TRP A 5 -4.906 7.329 -2.099 1.00 25.00 C ATOM 58 NE1 TRP A 5 -6.839 8.072 -2.961 1.00 25.00 N ATOM 59 CE2 TRP A 5 -5.499 8.343 -2.888 1.00 25.00 C ATOM 60 CE3 TRP A 5 -3.518 7.353 -1.910 1.00 25.00 C ATOM 61 CZ2 TRP A 5 -4.749 9.372 -3.466 1.00 25.00 C ATOM 62 CZ3 TRP A 5 -2.771 8.381 -2.483 1.00 25.00 C ATOM 63 CH2 TRP A 5 -3.392 9.381 -3.255 1.00 25.00 C ATOM 0 H TRP A 5 -5.587 4.941 -3.312 1.00 25.00 H new ATOM 0 HA TRP A 5 -3.907 4.106 -1.224 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -6.815 4.759 -0.720 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -5.398 5.425 0.069 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -8.062 6.461 -2.175 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -7.535 8.637 -3.447 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -3.033 6.584 -1.327 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -5.223 10.138 -4.061 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -1.702 8.411 -2.333 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -2.792 10.168 -3.688 1.00 25.00 H new ATOM 74 N GLY A 6 -5.056 2.330 0.178 1.00 25.00 N ATOM 75 CA GLY A 6 -5.587 1.130 0.801 1.00 25.00 C ATOM 76 C GLY A 6 -4.951 0.708 2.112 1.00 25.00 C ATOM 77 O GLY A 6 -4.646 1.537 2.968 1.00 25.00 O ATOM 0 H GLY A 6 -4.361 2.828 0.734 1.00 25.00 H new ATOM 0 HA2 GLY A 6 -6.653 1.278 0.972 1.00 25.00 H new ATOM 0 HA3 GLY A 6 -5.488 0.307 0.094 1.00 25.00 H new ATOM 81 N PHE A 7 -4.804 -0.603 2.278 1.00 25.00 N ATOM 82 CA PHE A 7 -4.427 -1.218 3.550 1.00 25.00 C ATOM 83 C PHE A 7 -2.946 -1.567 3.682 1.00 25.00 C ATOM 84 O PHE A 7 -2.405 -1.639 4.785 1.00 25.00 O ATOM 85 CB PHE A 7 -5.244 -2.498 3.749 1.00 25.00 C ATOM 86 CG PHE A 7 -6.615 -2.289 4.341 1.00 25.00 C ATOM 87 CD1 PHE A 7 -7.323 -1.097 4.196 1.00 25.00 C ATOM 88 CD2 PHE A 7 -7.197 -3.319 5.072 1.00 25.00 C ATOM 89 CE1 PHE A 7 -8.566 -0.925 4.798 1.00 25.00 C ATOM 90 CE2 PHE A 7 -8.447 -3.163 5.665 1.00 25.00 C ATOM 91 CZ PHE A 7 -9.131 -1.960 5.537 1.00 25.00 C ATOM 0 H PHE A 7 -4.945 -1.277 1.526 1.00 25.00 H new ATOM 0 HA PHE A 7 -4.635 -0.467 4.312 1.00 25.00 H new ATOM 0 HB2 PHE A 7 -5.352 -2.996 2.786 1.00 25.00 H new ATOM 0 HB3 PHE A 7 -4.684 -3.173 4.396 1.00 25.00 H new ATOM 0 HD1 PHE A 7 -6.901 -0.295 3.608 1.00 25.00 H new ATOM 0 HD2 PHE A 7 -6.671 -4.256 5.182 1.00 25.00 H new ATOM 0 HE1 PHE A 7 -9.092 0.012 4.692 1.00 25.00 H new ATOM 0 HE2 PHE A 7 -8.885 -3.977 6.224 1.00 25.00 H new ATOM 0 HZ PHE A 7 -10.094 -1.829 6.008 1.00 25.00 H new ATOM 101 N GLU A 8 -2.272 -1.784 2.542 1.00 25.00 N ATOM 102 CA GLU A 8 -0.826 -2.012 2.509 1.00 25.00 C ATOM 103 C GLU A 8 -0.116 -0.797 3.073 1.00 25.00 C ATOM 104 O GLU A 8 -0.473 0.328 2.786 1.00 25.00 O ATOM 105 CB GLU A 8 -0.385 -2.244 1.051 1.00 25.00 C ATOM 106 CG GLU A 8 1.125 -2.485 0.892 1.00 25.00 C ATOM 107 CD GLU A 8 1.549 -2.166 -0.519 1.00 25.00 C ATOM 108 OE1 GLU A 8 1.218 -2.838 -1.475 1.00 25.00 O ATOM 0 H GLU A 8 -2.715 -1.806 1.623 1.00 25.00 H new ATOM 0 HA GLU A 8 -0.573 -2.887 3.108 1.00 25.00 H new ATOM 0 HB2 GLU A 8 -0.925 -3.102 0.650 1.00 25.00 H new ATOM 0 HB3 GLU A 8 -0.671 -1.379 0.452 1.00 25.00 H new ATOM 0 HG2 GLU A 8 1.678 -1.863 1.597 1.00 25.00 H new ATOM 0 HG3 GLU A 8 1.363 -3.522 1.127 1.00 25.00 H new ATOM 115 N PRO A 9 0.947 -0.976 3.889 1.00 25.00 N ATOM 116 CA PRO A 9 1.756 0.165 4.327 1.00 25.00 C ATOM 117 C PRO A 9 2.369 0.867 3.118 1.00 25.00 C ATOM 118 O PRO A 9 2.769 0.228 2.143 1.00 25.00 O ATOM 119 CB PRO A 9 2.800 -0.478 5.244 1.00 25.00 C ATOM 120 CG PRO A 9 2.884 -1.897 4.779 1.00 25.00 C ATOM 121 CD PRO A 9 1.476 -2.259 4.388 1.00 25.00 C ATOM 0 HA PRO A 9 1.196 0.943 4.845 1.00 25.00 H new ATOM 0 HB2 PRO A 9 3.764 0.024 5.162 1.00 25.00 H new ATOM 0 HB3 PRO A 9 2.499 -0.420 6.290 1.00 25.00 H new ATOM 0 HG2 PRO A 9 3.567 -1.997 3.935 1.00 25.00 H new ATOM 0 HG3 PRO A 9 3.255 -2.550 5.568 1.00 25.00 H new ATOM 0 HD2 PRO A 9 1.454 -3.034 3.621 1.00 25.00 H new ATOM 0 HD3 PRO A 9 0.902 -2.633 5.236 1.00 25.00 H new ATOM 129 N GLY A 10 2.383 2.194 3.170 1.00 25.00 N ATOM 130 CA GLY A 10 2.545 3.003 1.974 1.00 25.00 C ATOM 131 C GLY A 10 1.208 3.447 1.412 1.00 25.00 C ATOM 132 O GLY A 10 1.148 4.255 0.487 1.00 25.00 O ATOM 0 H GLY A 10 2.284 2.731 4.031 1.00 25.00 H new ATOM 0 HA2 GLY A 10 3.151 3.879 2.206 1.00 25.00 H new ATOM 0 HA3 GLY A 10 3.086 2.432 1.219 1.00 25.00 H new ATOM 136 N VAL A 11 0.140 2.929 2.011 1.00 25.00 N ATOM 137 CA VAL A 11 -1.247 3.273 1.699 1.00 25.00 C ATOM 138 C VAL A 11 -1.623 2.827 0.290 1.00 25.00 C ATOM 139 O VAL A 11 -1.782 3.633 -0.626 1.00 25.00 O ATOM 140 CB VAL A 11 -1.560 4.775 1.903 1.00 25.00 C ATOM 141 CG1 VAL A 11 -3.069 5.004 1.887 1.00 25.00 C ATOM 142 CG2 VAL A 11 -1.001 5.274 3.236 1.00 25.00 C ATOM 0 H VAL A 11 0.217 2.234 2.753 1.00 25.00 H new ATOM 0 HA VAL A 11 -1.863 2.727 2.413 1.00 25.00 H new ATOM 0 HB VAL A 11 -1.090 5.327 1.089 1.00 25.00 H new ATOM 0 HG11 VAL A 11 -3.278 6.064 2.031 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -3.476 4.681 0.929 1.00 25.00 H new ATOM 0 HG13 VAL A 11 -3.533 4.430 2.690 1.00 25.00 H new ATOM 0 HG21 VAL A 11 -1.234 6.332 3.355 1.00 25.00 H new ATOM 0 HG22 VAL A 11 -1.450 4.709 4.053 1.00 25.00 H new ATOM 0 HG23 VAL A 11 0.080 5.137 3.251 1.00 25.00 H new ATOM 152 N ARG A 12 -1.784 1.516 0.131 1.00 25.00 N ATOM 153 CA ARG A 12 -2.116 0.912 -1.157 1.00 25.00 C ATOM 154 C ARG A 12 -3.066 -0.273 -1.008 1.00 25.00 C ATOM 155 O ARG A 12 -2.918 -1.095 -0.108 1.00 25.00 O ATOM 156 CB ARG A 12 -0.811 0.492 -1.841 1.00 25.00 C ATOM 157 CG ARG A 12 -0.939 -0.422 -3.053 1.00 25.00 C ATOM 158 CD ARG A 12 -1.641 0.267 -4.209 1.00 25.00 C ATOM 159 NE ARG A 12 -1.673 -0.553 -5.419 1.00 25.00 N ATOM 160 CZ ARG A 12 -2.517 -0.380 -6.428 1.00 25.00 C ATOM 161 NH1 ARG A 12 -3.415 0.586 -6.446 1.00 25.00 N1+ ATOM 162 NH2 ARG A 12 -2.445 -1.185 -7.468 1.00 25.00 N ATOM 0 H ARG A 12 -1.688 0.842 0.891 1.00 25.00 H new ATOM 0 HA ARG A 12 -2.641 1.645 -1.770 1.00 25.00 H new ATOM 0 HB2 ARG A 12 -0.282 1.394 -2.149 1.00 25.00 H new ATOM 0 HB3 ARG A 12 -0.185 -0.008 -1.102 1.00 25.00 H new ATOM 0 HG2 ARG A 12 0.052 -0.745 -3.371 1.00 25.00 H new ATOM 0 HG3 ARG A 12 -1.492 -1.319 -2.775 1.00 25.00 H new ATOM 0 HD2 ARG A 12 -2.661 0.513 -3.915 1.00 25.00 H new ATOM 0 HD3 ARG A 12 -1.136 1.208 -4.426 1.00 25.00 H new ATOM 0 HE ARG A 12 -0.997 -1.313 -5.493 1.00 25.00 H new ATOM 0 HH11 ARG A 12 -3.480 1.237 -5.663 1.00 25.00 H new ATOM 0 HH12 ARG A 12 -4.045 0.682 -7.243 1.00 25.00 H new ATOM 0 HH21 ARG A 12 -1.747 -1.929 -7.490 1.00 25.00 H new ATOM 0 HH22 ARG A 12 -3.087 -1.065 -8.251 1.00 25.00 H new ATOM 176 N CYS A 13 -4.064 -0.375 -1.878 1.00 25.00 N ATOM 177 CA CYS A 13 -4.918 -1.558 -1.882 1.00 25.00 C ATOM 178 C CYS A 13 -4.166 -2.737 -2.492 1.00 25.00 C ATOM 179 O CYS A 13 -3.753 -2.685 -3.649 1.00 25.00 O ATOM 180 CB CYS A 13 -6.214 -1.302 -2.650 1.00 25.00 C ATOM 181 SG CYS A 13 -7.395 -2.680 -2.495 1.00 25.00 S ATOM 0 H CYS A 13 -4.299 0.330 -2.576 1.00 25.00 H new ATOM 0 HA CYS A 13 -5.182 -1.794 -0.851 1.00 25.00 H new ATOM 0 HB2 CYS A 13 -6.677 -0.387 -2.281 1.00 25.00 H new ATOM 0 HB3 CYS A 13 -5.984 -1.141 -3.703 1.00 25.00 H new ATOM 186 N LEU A 14 -3.973 -3.787 -1.700 1.00 25.00 N ATOM 187 CA LEU A 14 -3.266 -4.981 -2.151 1.00 25.00 C ATOM 188 C LEU A 14 -4.008 -6.252 -1.739 1.00 25.00 C ATOM 189 O LEU A 14 -4.242 -7.134 -2.562 1.00 25.00 O ATOM 190 CB LEU A 14 -1.848 -4.955 -1.573 1.00 25.00 C ATOM 191 CG LEU A 14 -0.685 -5.537 -2.380 1.00 25.00 C ATOM 192 CD1 LEU A 14 -0.840 -7.035 -2.604 1.00 25.00 C ATOM 193 CD2 LEU A 14 -0.507 -4.821 -3.715 1.00 25.00 C ATOM 0 H LEU A 14 -4.299 -3.835 -0.735 1.00 25.00 H new ATOM 0 HA LEU A 14 -3.216 -4.985 -3.240 1.00 25.00 H new ATOM 0 HB2 LEU A 14 -1.605 -3.915 -1.356 1.00 25.00 H new ATOM 0 HB3 LEU A 14 -1.877 -5.481 -0.619 1.00 25.00 H new ATOM 0 HG LEU A 14 0.213 -5.375 -1.783 1.00 25.00 H new ATOM 0 HD11 LEU A 14 0.007 -7.406 -3.181 1.00 25.00 H new ATOM 0 HD12 LEU A 14 -0.875 -7.545 -1.641 1.00 25.00 H new ATOM 0 HD13 LEU A 14 -1.763 -7.228 -3.150 1.00 25.00 H new ATOM 0 HD21 LEU A 14 0.328 -5.264 -4.257 1.00 25.00 H new ATOM 0 HD22 LEU A 14 -1.417 -4.922 -4.306 1.00 25.00 H new ATOM 0 HD23 LEU A 14 -0.305 -3.765 -3.537 1.00 25.00 H new ATOM 205 N ILE A 15 -4.384 -6.337 -0.467 1.00 25.00 N ATOM 206 CA ILE A 15 -5.142 -7.474 0.049 1.00 25.00 C ATOM 207 C ILE A 15 -6.432 -6.982 0.699 1.00 25.00 C ATOM 208 O ILE A 15 -6.389 -6.231 1.674 1.00 25.00 O ATOM 209 CB ILE A 15 -4.331 -8.288 1.085 1.00 25.00 C ATOM 210 CG1 ILE A 15 -2.984 -8.711 0.485 1.00 25.00 C ATOM 211 CG2 ILE A 15 -5.142 -9.502 1.536 1.00 25.00 C ATOM 212 CD1 ILE A 15 -2.038 -9.405 1.446 1.00 25.00 C ATOM 0 H ILE A 15 -4.174 -5.625 0.232 1.00 25.00 H new ATOM 0 HA ILE A 15 -5.367 -8.127 -0.794 1.00 25.00 H new ATOM 0 HB ILE A 15 -4.129 -7.667 1.958 1.00 25.00 H new ATOM 0 HG12 ILE A 15 -3.173 -9.376 -0.358 1.00 25.00 H new ATOM 0 HG13 ILE A 15 -2.488 -7.826 0.087 1.00 25.00 H new ATOM 0 HG21 ILE A 15 -4.567 -10.073 2.266 1.00 25.00 H new ATOM 0 HG22 ILE A 15 -6.075 -9.168 1.990 1.00 25.00 H new ATOM 0 HG23 ILE A 15 -5.363 -10.132 0.675 1.00 25.00 H new ATOM 0 HD11 ILE A 15 -1.116 -9.663 0.926 1.00 25.00 H new ATOM 0 HD12 ILE A 15 -1.811 -8.738 2.278 1.00 25.00 H new ATOM 0 HD13 ILE A 15 -2.507 -10.313 1.826 1.00 25.00 H new ATOM 224 N TRP A 16 -7.560 -7.405 0.136 1.00 25.00 N ATOM 225 CA TRP A 16 -8.904 -7.090 0.621 1.00 25.00 C ATOM 226 C TRP A 16 -9.042 -5.754 1.349 1.00 25.00 C ATOM 227 O TRP A 16 -9.425 -5.703 2.518 1.00 25.00 O ATOM 228 CB TRP A 16 -9.417 -8.219 1.522 1.00 25.00 C ATOM 229 CG TRP A 16 -9.063 -9.604 1.060 1.00 25.00 C ATOM 230 CD1 TRP A 16 -8.368 -10.544 1.759 1.00 25.00 C ATOM 231 CD2 TRP A 16 -9.364 -10.218 -0.204 1.00 25.00 C ATOM 232 NE1 TRP A 16 -8.170 -11.676 1.013 1.00 25.00 N ATOM 233 CE2 TRP A 16 -8.747 -11.491 -0.214 1.00 25.00 C ATOM 234 CE3 TRP A 16 -10.051 -9.798 -1.352 1.00 25.00 C ATOM 235 CZ2 TRP A 16 -8.763 -12.318 -1.341 1.00 25.00 C ATOM 236 CZ3 TRP A 16 -10.089 -10.634 -2.467 1.00 25.00 C ATOM 237 CH2 TRP A 16 -9.440 -11.883 -2.454 1.00 25.00 C ATOM 0 H TRP A 16 -7.566 -7.995 -0.696 1.00 25.00 H new ATOM 0 HA TRP A 16 -9.511 -6.995 -0.280 1.00 25.00 H new ATOM 0 HB2 TRP A 16 -9.018 -8.073 2.526 1.00 25.00 H new ATOM 0 HB3 TRP A 16 -10.502 -8.142 1.595 1.00 25.00 H new ATOM 0 HD1 TRP A 16 -8.018 -10.414 2.772 1.00 25.00 H new ATOM 0 HE1 TRP A 16 -7.676 -12.514 1.320 1.00 25.00 H new ATOM 0 HE3 TRP A 16 -10.545 -8.838 -1.372 1.00 25.00 H new ATOM 0 HZ2 TRP A 16 -8.257 -13.272 -1.337 1.00 25.00 H new ATOM 0 HZ3 TRP A 16 -10.623 -10.319 -3.352 1.00 25.00 H new ATOM 0 HH2 TRP A 16 -9.475 -12.509 -3.333 1.00 25.00 H new ATOM 248 N CYS A 17 -8.740 -4.659 0.659 1.00 25.00 N ATOM 249 CA CYS A 17 -8.819 -3.341 1.277 1.00 25.00 C ATOM 250 C CYS A 17 -10.258 -2.852 1.429 1.00 25.00 C ATOM 251 O CYS A 17 -11.180 -3.317 0.761 1.00 25.00 O ATOM 252 CB CYS A 17 -8.022 -2.324 0.458 1.00 25.00 C ATOM 253 SG CYS A 17 -8.757 -1.967 -1.170 1.00 25.00 S ATOM 0 H CYS A 17 -8.442 -4.657 -0.316 1.00 25.00 H new ATOM 0 HA CYS A 17 -8.393 -3.435 2.276 1.00 25.00 H new ATOM 0 HB2 CYS A 17 -7.943 -1.396 1.024 1.00 25.00 H new ATOM 0 HB3 CYS A 17 -7.008 -2.698 0.316 1.00 25.00 H new ATOM 258 N ASP A 18 -10.436 -1.867 2.326 1.00 25.00 N ATOM 259 CA ASP A 18 -11.717 -1.183 2.546 1.00 25.00 C ATOM 260 C ASP A 18 -12.931 -2.004 2.156 1.00 25.00 C ATOM 261 O ASP A 18 -13.756 -2.252 3.013 1.00 25.00 O ATOM 262 CB ASP A 18 -11.729 0.164 1.814 1.00 25.00 C ATOM 263 CG ASP A 18 -13.048 0.859 2.022 1.00 25.00 C ATOM 264 OD1 ASP A 18 -13.946 0.639 1.238 1.00 25.00 O ATOM 265 OD2 ASP A 18 -13.167 1.604 2.972 1.00 25.00 O1- ATOM 0 H ASP A 18 -9.685 -1.521 2.924 1.00 25.00 H new ATOM 0 HA ASP A 18 -11.795 -1.027 3.622 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -10.917 0.792 2.181 1.00 25.00 H new ATOM 0 HB3 ASP A 18 -11.556 0.009 0.749 1.00 25.00 H new TER 271 ASP A 18