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 2.170 -0.947 -0.712 1.00 25.00 N ATOM 2 CA GLY A 1 2.630 -0.421 -1.988 1.00 25.00 C ATOM 3 C GLY A 1 2.748 1.091 -1.957 1.00 25.00 C ATOM 4 O GLY A 1 3.214 1.632 -0.956 1.00 25.00 O ATOM 0 H2 GLY A 1 2.101 -1.983 -0.768 1.00 25.00 H new ATOM 0 HA2 GLY A 1 3.598 -0.857 -2.235 1.00 25.00 H new ATOM 0 HA3 GLY A 1 1.937 -0.717 -2.776 1.00 25.00 H new ATOM 8 N SER A 2 2.339 1.773 -3.022 1.00 25.00 N ATOM 9 CA SER A 2 2.390 3.234 -3.057 1.00 25.00 C ATOM 10 C SER A 2 1.403 3.957 -3.972 1.00 25.00 C ATOM 11 O SER A 2 1.088 5.122 -3.740 1.00 25.00 O ATOM 12 CB SER A 2 3.796 3.671 -3.471 1.00 25.00 C ATOM 13 OG SER A 2 4.217 4.805 -2.732 1.00 25.00 O ATOM 0 H SER A 2 1.970 1.342 -3.870 1.00 25.00 H new ATOM 0 HA SER A 2 2.105 3.521 -2.045 1.00 25.00 H new ATOM 0 HB2 SER A 2 4.496 2.850 -3.314 1.00 25.00 H new ATOM 0 HB3 SER A 2 3.809 3.902 -4.536 1.00 25.00 H new ATOM 0 HG SER A 2 5.119 5.063 -3.015 1.00 25.00 H new ATOM 19 N ARG A 3 0.967 3.309 -5.049 1.00 25.00 N ATOM 20 CA ARG A 3 0.176 3.970 -6.087 1.00 25.00 C ATOM 21 C ARG A 3 -1.204 4.476 -5.670 1.00 25.00 C ATOM 22 O ARG A 3 -1.432 5.682 -5.616 1.00 25.00 O ATOM 23 CB ARG A 3 0.045 3.066 -7.317 1.00 25.00 C ATOM 24 CG ARG A 3 1.335 2.426 -7.816 1.00 25.00 C ATOM 25 CD ARG A 3 2.436 3.438 -8.102 1.00 25.00 C ATOM 26 NE ARG A 3 3.498 2.850 -8.918 1.00 25.00 N ATOM 27 CZ ARG A 3 4.537 2.164 -8.459 1.00 25.00 C ATOM 28 NH1 ARG A 3 4.730 1.933 -7.176 1.00 25.00 N1+ ATOM 29 NH2 ARG A 3 5.411 1.683 -9.318 1.00 25.00 N ATOM 0 H ARG A 3 1.149 2.321 -5.227 1.00 25.00 H new ATOM 0 HA ARG A 3 0.744 4.872 -6.315 1.00 25.00 H new ATOM 0 HB2 ARG A 3 -0.665 2.272 -7.086 1.00 25.00 H new ATOM 0 HB3 ARG A 3 -0.385 3.652 -8.130 1.00 25.00 H new ATOM 0 HG2 ARG A 3 1.690 1.713 -7.072 1.00 25.00 H new ATOM 0 HG3 ARG A 3 1.125 1.861 -8.724 1.00 25.00 H new ATOM 0 HD2 ARG A 3 2.015 4.302 -8.617 1.00 25.00 H new ATOM 0 HD3 ARG A 3 2.854 3.799 -7.162 1.00 25.00 H new ATOM 0 HE ARG A 3 3.434 2.978 -9.928 1.00 25.00 H new ATOM 0 HH11 ARG A 3 4.065 2.287 -6.488 1.00 25.00 H new ATOM 0 HH12 ARG A 3 5.544 1.400 -6.871 1.00 25.00 H new ATOM 0 HH21 ARG A 3 5.283 1.840 -10.318 1.00 25.00 H new ATOM 0 HH22 ARG A 3 6.216 1.153 -8.984 1.00 25.00 H new ATOM 43 N GLY A 4 -2.128 3.552 -5.431 1.00 25.00 N ATOM 44 CA GLY A 4 -3.482 3.897 -5.030 1.00 25.00 C ATOM 45 C GLY A 4 -3.632 3.815 -3.524 1.00 25.00 C ATOM 46 O GLY A 4 -2.638 3.590 -2.840 1.00 25.00 O ATOM 0 H GLY A 4 -1.959 2.549 -5.510 1.00 25.00 H new ATOM 0 HA2 GLY A 4 -3.722 4.904 -5.370 1.00 25.00 H new ATOM 0 HA3 GLY A 4 -4.191 3.222 -5.508 1.00 25.00 H new ATOM 50 N TRP A 5 -4.837 3.976 -2.987 1.00 25.00 N ATOM 51 CA TRP A 5 -5.043 3.905 -1.542 1.00 25.00 C ATOM 52 C TRP A 5 -5.475 2.531 -1.037 1.00 25.00 C ATOM 53 O TRP A 5 -6.144 1.785 -1.751 1.00 25.00 O ATOM 54 CB TRP A 5 -6.100 4.919 -1.093 1.00 25.00 C ATOM 55 CG TRP A 5 -6.257 6.121 -1.978 1.00 25.00 C ATOM 56 CD1 TRP A 5 -7.358 6.470 -2.700 1.00 25.00 C ATOM 57 CD2 TRP A 5 -5.295 7.157 -2.226 1.00 25.00 C ATOM 58 NE1 TRP A 5 -7.164 7.656 -3.356 1.00 25.00 N ATOM 59 CE2 TRP A 5 -5.907 8.117 -3.065 1.00 25.00 C ATOM 60 CE3 TRP A 5 -3.957 7.348 -1.855 1.00 25.00 C ATOM 61 CZ2 TRP A 5 -5.245 9.276 -3.479 1.00 25.00 C ATOM 62 CZ3 TRP A 5 -3.297 8.505 -2.265 1.00 25.00 C ATOM 63 CH2 TRP A 5 -3.948 9.462 -3.067 1.00 25.00 C ATOM 0 H TRP A 5 -5.684 4.156 -3.527 1.00 25.00 H new ATOM 0 HA TRP A 5 -4.066 4.128 -1.113 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -7.062 4.410 -1.026 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -5.849 5.259 -0.088 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -8.266 5.887 -2.749 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -7.842 8.119 -3.961 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -3.444 6.608 -1.259 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -5.739 10.004 -4.105 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -2.273 8.670 -1.964 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -3.419 10.356 -3.363 1.00 25.00 H new ATOM 74 N GLY A 6 -5.114 2.199 0.198 1.00 25.00 N ATOM 75 CA GLY A 6 -5.617 0.990 0.825 1.00 25.00 C ATOM 76 C GLY A 6 -4.946 0.574 2.121 1.00 25.00 C ATOM 77 O GLY A 6 -4.397 1.404 2.843 1.00 25.00 O ATOM 0 H GLY A 6 -4.480 2.748 0.778 1.00 25.00 H new ATOM 0 HA2 GLY A 6 -6.681 1.123 1.018 1.00 25.00 H new ATOM 0 HA3 GLY A 6 -5.522 0.171 0.113 1.00 25.00 H new ATOM 81 N PHE A 7 -5.019 -0.720 2.418 1.00 25.00 N ATOM 82 CA PHE A 7 -4.569 -1.275 3.695 1.00 25.00 C ATOM 83 C PHE A 7 -3.079 -1.609 3.752 1.00 25.00 C ATOM 84 O PHE A 7 -2.525 -1.875 4.818 1.00 25.00 O ATOM 85 CB PHE A 7 -5.339 -2.565 3.996 1.00 25.00 C ATOM 86 CG PHE A 7 -6.753 -2.378 4.490 1.00 25.00 C ATOM 87 CD1 PHE A 7 -7.462 -1.186 4.351 1.00 25.00 C ATOM 88 CD2 PHE A 7 -7.386 -3.454 5.105 1.00 25.00 C ATOM 89 CE1 PHE A 7 -8.774 -1.076 4.805 1.00 25.00 C ATOM 90 CE2 PHE A 7 -8.694 -3.353 5.571 1.00 25.00 C ATOM 91 CZ PHE A 7 -9.392 -2.161 5.415 1.00 25.00 C ATOM 0 H PHE A 7 -5.394 -1.419 1.777 1.00 25.00 H new ATOM 0 HA PHE A 7 -4.759 -0.492 4.429 1.00 25.00 H new ATOM 0 HB2 PHE A 7 -5.366 -3.171 3.090 1.00 25.00 H new ATOM 0 HB3 PHE A 7 -4.784 -3.133 4.743 1.00 25.00 H new ATOM 0 HD1 PHE A 7 -6.987 -0.336 3.885 1.00 25.00 H new ATOM 0 HD2 PHE A 7 -6.852 -4.385 5.223 1.00 25.00 H new ATOM 0 HE1 PHE A 7 -9.311 -0.147 4.683 1.00 25.00 H new ATOM 0 HE2 PHE A 7 -9.165 -4.198 6.052 1.00 25.00 H new ATOM 0 HZ PHE A 7 -10.410 -2.078 5.766 1.00 25.00 H new ATOM 101 N GLU A 8 -2.417 -1.615 2.586 1.00 25.00 N ATOM 102 CA GLU A 8 -0.977 -1.858 2.493 1.00 25.00 C ATOM 103 C GLU A 8 -0.216 -0.721 3.148 1.00 25.00 C ATOM 104 O GLU A 8 -0.525 0.438 2.953 1.00 25.00 O ATOM 105 CB GLU A 8 -0.565 -1.964 1.012 1.00 25.00 C ATOM 106 CG GLU A 8 0.913 -2.338 0.808 1.00 25.00 C ATOM 107 CD GLU A 8 1.338 -1.998 -0.598 1.00 25.00 C ATOM 108 OE1 GLU A 8 0.936 -2.602 -1.572 1.00 25.00 O ATOM 0 H GLU A 8 -2.867 -1.452 1.685 1.00 25.00 H new ATOM 0 HA GLU A 8 -0.740 -2.790 3.006 1.00 25.00 H new ATOM 0 HB2 GLU A 8 -1.191 -2.710 0.522 1.00 25.00 H new ATOM 0 HB3 GLU A 8 -0.761 -1.011 0.520 1.00 25.00 H new ATOM 0 HG2 GLU A 8 1.535 -1.802 1.525 1.00 25.00 H new ATOM 0 HG3 GLU A 8 1.057 -3.402 0.994 1.00 25.00 H new ATOM 115 N PRO A 9 0.843 -1.011 3.934 1.00 25.00 N ATOM 116 CA PRO A 9 1.734 0.051 4.409 1.00 25.00 C ATOM 117 C PRO A 9 2.430 0.714 3.223 1.00 25.00 C ATOM 118 O PRO A 9 2.780 0.060 2.240 1.00 25.00 O ATOM 119 CB PRO A 9 2.702 -0.693 5.332 1.00 25.00 C ATOM 120 CG PRO A 9 2.704 -2.093 4.814 1.00 25.00 C ATOM 121 CD PRO A 9 1.292 -2.350 4.357 1.00 25.00 C ATOM 0 HA PRO A 9 1.231 0.865 4.931 1.00 25.00 H new ATOM 0 HB2 PRO A 9 3.700 -0.255 5.298 1.00 25.00 H new ATOM 0 HB3 PRO A 9 2.372 -0.653 6.370 1.00 25.00 H new ATOM 0 HG2 PRO A 9 3.410 -2.207 3.992 1.00 25.00 H new ATOM 0 HG3 PRO A 9 3.001 -2.799 5.590 1.00 25.00 H new ATOM 0 HD2 PRO A 9 1.255 -3.068 3.537 1.00 25.00 H new ATOM 0 HD3 PRO A 9 0.673 -2.751 5.159 1.00 25.00 H new ATOM 129 N GLY A 10 2.570 2.033 3.298 1.00 25.00 N ATOM 130 CA GLY A 10 2.899 2.824 2.125 1.00 25.00 C ATOM 131 C GLY A 10 1.648 3.282 1.400 1.00 25.00 C ATOM 132 O GLY A 10 1.726 4.035 0.429 1.00 25.00 O ATOM 0 H GLY A 10 2.461 2.572 4.157 1.00 25.00 H new ATOM 0 HA2 GLY A 10 3.488 3.692 2.422 1.00 25.00 H new ATOM 0 HA3 GLY A 10 3.519 2.235 1.449 1.00 25.00 H new ATOM 136 N VAL A 11 0.501 2.841 1.908 1.00 25.00 N ATOM 137 CA VAL A 11 -0.829 3.230 1.441 1.00 25.00 C ATOM 138 C VAL A 11 -1.110 2.677 0.047 1.00 25.00 C ATOM 139 O VAL A 11 -0.771 3.287 -0.965 1.00 25.00 O ATOM 140 CB VAL A 11 -1.053 4.760 1.490 1.00 25.00 C ATOM 141 CG1 VAL A 11 -2.480 5.105 1.082 1.00 25.00 C ATOM 142 CG2 VAL A 11 -0.787 5.294 2.898 1.00 25.00 C ATOM 0 H VAL A 11 0.469 2.179 2.684 1.00 25.00 H new ATOM 0 HA VAL A 11 -1.544 2.786 2.134 1.00 25.00 H new ATOM 0 HB VAL A 11 -0.358 5.225 0.791 1.00 25.00 H new ATOM 0 HG11 VAL A 11 -2.619 6.185 1.122 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -2.663 4.753 0.067 1.00 25.00 H new ATOM 0 HG13 VAL A 11 -3.180 4.623 1.765 1.00 25.00 H new ATOM 0 HG21 VAL A 11 -0.949 6.372 2.915 1.00 25.00 H new ATOM 0 HG22 VAL A 11 -1.465 4.814 3.603 1.00 25.00 H new ATOM 0 HG23 VAL A 11 0.243 5.078 3.181 1.00 25.00 H new ATOM 152 N ARG A 12 -1.727 1.499 0.011 1.00 25.00 N ATOM 153 CA ARG A 12 -2.179 0.878 -1.235 1.00 25.00 C ATOM 154 C ARG A 12 -3.196 -0.235 -1.007 1.00 25.00 C ATOM 155 O ARG A 12 -3.171 -0.911 0.018 1.00 25.00 O ATOM 156 CB ARG A 12 -0.972 0.299 -1.978 1.00 25.00 C ATOM 157 CG ARG A 12 -0.842 0.696 -3.442 1.00 25.00 C ATOM 158 CD ARG A 12 -1.947 0.116 -4.312 1.00 25.00 C ATOM 159 NE ARG A 12 -1.597 0.107 -5.732 1.00 25.00 N ATOM 160 CZ ARG A 12 -0.892 -0.840 -6.339 1.00 25.00 C ATOM 161 NH1 ARG A 12 -0.384 -1.878 -5.704 1.00 25.00 N1+ ATOM 162 NH2 ARG A 12 -0.663 -0.729 -7.630 1.00 25.00 N ATOM 0 H ARG A 12 -1.929 0.946 0.844 1.00 25.00 H new ATOM 0 HA ARG A 12 -2.668 1.656 -1.821 1.00 25.00 H new ATOM 0 HB2 ARG A 12 -0.066 0.607 -1.456 1.00 25.00 H new ATOM 0 HB3 ARG A 12 -1.020 -0.788 -1.919 1.00 25.00 H new ATOM 0 HG2 ARG A 12 -0.857 1.783 -3.521 1.00 25.00 H new ATOM 0 HG3 ARG A 12 0.124 0.362 -3.820 1.00 25.00 H new ATOM 0 HD2 ARG A 12 -2.163 -0.902 -3.988 1.00 25.00 H new ATOM 0 HD3 ARG A 12 -2.859 0.696 -4.170 1.00 25.00 H new ATOM 0 HE ARG A 12 -1.920 0.890 -6.301 1.00 25.00 H new ATOM 0 HH11 ARG A 12 -0.526 -1.980 -4.699 1.00 25.00 H new ATOM 0 HH12 ARG A 12 0.151 -2.578 -6.218 1.00 25.00 H new ATOM 0 HH21 ARG A 12 -1.025 0.074 -8.145 1.00 25.00 H new ATOM 0 HH22 ARG A 12 -0.123 -1.446 -8.116 1.00 25.00 H new ATOM 176 N CYS A 13 -4.086 -0.459 -1.966 1.00 25.00 N ATOM 177 CA CYS A 13 -4.894 -1.674 -1.957 1.00 25.00 C ATOM 178 C CYS A 13 -4.068 -2.843 -2.485 1.00 25.00 C ATOM 179 O CYS A 13 -3.550 -2.789 -3.600 1.00 25.00 O ATOM 180 CB CYS A 13 -6.157 -1.496 -2.802 1.00 25.00 C ATOM 181 SG CYS A 13 -7.301 -2.903 -2.641 1.00 25.00 S ATOM 0 H CYS A 13 -4.266 0.172 -2.747 1.00 25.00 H new ATOM 0 HA CYS A 13 -5.200 -1.881 -0.931 1.00 25.00 H new ATOM 0 HB2 CYS A 13 -6.666 -0.580 -2.501 1.00 25.00 H new ATOM 0 HB3 CYS A 13 -5.877 -1.376 -3.849 1.00 25.00 H new ATOM 186 N LEU A 14 -3.932 -3.887 -1.674 1.00 25.00 N ATOM 187 CA LEU A 14 -3.199 -5.087 -2.063 1.00 25.00 C ATOM 188 C LEU A 14 -3.955 -6.338 -1.621 1.00 25.00 C ATOM 189 O LEU A 14 -4.163 -7.257 -2.410 1.00 25.00 O ATOM 190 CB LEU A 14 -1.798 -5.034 -1.444 1.00 25.00 C ATOM 191 CG LEU A 14 -0.615 -5.687 -2.163 1.00 25.00 C ATOM 192 CD1 LEU A 14 -0.756 -7.200 -2.255 1.00 25.00 C ATOM 193 CD2 LEU A 14 -0.401 -5.098 -3.553 1.00 25.00 C ATOM 0 H LEU A 14 -4.324 -3.926 -0.733 1.00 25.00 H new ATOM 0 HA LEU A 14 -3.105 -5.130 -3.148 1.00 25.00 H new ATOM 0 HB2 LEU A 14 -1.548 -3.983 -1.299 1.00 25.00 H new ATOM 0 HB3 LEU A 14 -1.864 -5.486 -0.454 1.00 25.00 H new ATOM 0 HG LEU A 14 0.263 -5.468 -1.555 1.00 25.00 H new ATOM 0 HD11 LEU A 14 0.108 -7.615 -2.773 1.00 25.00 H new ATOM 0 HD12 LEU A 14 -0.814 -7.622 -1.252 1.00 25.00 H new ATOM 0 HD13 LEU A 14 -1.663 -7.448 -2.806 1.00 25.00 H new ATOM 0 HD21 LEU A 14 0.448 -5.589 -4.029 1.00 25.00 H new ATOM 0 HD22 LEU A 14 -1.296 -5.254 -4.156 1.00 25.00 H new ATOM 0 HD23 LEU A 14 -0.202 -4.030 -3.469 1.00 25.00 H new ATOM 205 N ILE A 15 -4.374 -6.362 -0.360 1.00 25.00 N ATOM 206 CA ILE A 15 -5.158 -7.464 0.188 1.00 25.00 C ATOM 207 C ILE A 15 -6.448 -6.925 0.802 1.00 25.00 C ATOM 208 O ILE A 15 -6.403 -6.132 1.741 1.00 25.00 O ATOM 209 CB ILE A 15 -4.375 -8.248 1.267 1.00 25.00 C ATOM 210 CG1 ILE A 15 -3.025 -8.711 0.708 1.00 25.00 C ATOM 211 CG2 ILE A 15 -5.208 -9.431 1.755 1.00 25.00 C ATOM 212 CD1 ILE A 15 -2.104 -9.380 1.711 1.00 25.00 C ATOM 0 H ILE A 15 -4.180 -5.619 0.311 1.00 25.00 H new ATOM 0 HA ILE A 15 -5.383 -8.145 -0.633 1.00 25.00 H new ATOM 0 HB ILE A 15 -4.179 -7.595 2.118 1.00 25.00 H new ATOM 0 HG12 ILE A 15 -3.209 -9.406 -0.112 1.00 25.00 H new ATOM 0 HG13 ILE A 15 -2.510 -7.848 0.285 1.00 25.00 H new ATOM 0 HG21 ILE A 15 -4.651 -9.979 2.515 1.00 25.00 H new ATOM 0 HG22 ILE A 15 -6.142 -9.067 2.182 1.00 25.00 H new ATOM 0 HG23 ILE A 15 -5.426 -10.093 0.917 1.00 25.00 H new ATOM 0 HD11 ILE A 15 -1.177 -9.670 1.217 1.00 25.00 H new ATOM 0 HD12 ILE A 15 -1.882 -8.685 2.521 1.00 25.00 H new ATOM 0 HD13 ILE A 15 -2.591 -10.266 2.117 1.00 25.00 H new ATOM 224 N TRP A 16 -7.577 -7.360 0.250 1.00 25.00 N ATOM 225 CA TRP A 16 -8.918 -7.007 0.716 1.00 25.00 C ATOM 226 C TRP A 16 -9.055 -5.631 1.366 1.00 25.00 C ATOM 227 O TRP A 16 -9.454 -5.510 2.525 1.00 25.00 O ATOM 228 CB TRP A 16 -9.445 -8.082 1.673 1.00 25.00 C ATOM 229 CG TRP A 16 -9.117 -9.493 1.270 1.00 25.00 C ATOM 230 CD1 TRP A 16 -8.441 -10.415 2.011 1.00 25.00 C ATOM 231 CD2 TRP A 16 -9.429 -10.154 0.034 1.00 25.00 C ATOM 232 NE1 TRP A 16 -8.261 -11.580 1.313 1.00 25.00 N ATOM 233 CE2 TRP A 16 -8.833 -11.436 0.077 1.00 25.00 C ATOM 234 CE3 TRP A 16 -10.109 -9.772 -1.131 1.00 25.00 C ATOM 235 CZ2 TRP A 16 -8.864 -12.311 -1.013 1.00 25.00 C ATOM 236 CZ3 TRP A 16 -10.161 -10.654 -2.209 1.00 25.00 C ATOM 237 CH2 TRP A 16 -9.534 -11.913 -2.144 1.00 25.00 C ATOM 0 H TRP A 16 -7.587 -7.985 -0.556 1.00 25.00 H new ATOM 0 HA TRP A 16 -9.518 -6.955 -0.192 1.00 25.00 H new ATOM 0 HB2 TRP A 16 -9.036 -7.897 2.667 1.00 25.00 H new ATOM 0 HB3 TRP A 16 -10.528 -7.982 1.750 1.00 25.00 H new ATOM 0 HD1 TRP A 16 -8.092 -10.249 3.019 1.00 25.00 H new ATOM 0 HE1 TRP A 16 -7.782 -12.413 1.656 1.00 25.00 H new ATOM 0 HE3 TRP A 16 -10.587 -8.805 -1.192 1.00 25.00 H new ATOM 0 HZ2 TRP A 16 -8.375 -13.273 -0.967 1.00 25.00 H new ATOM 0 HZ3 TRP A 16 -10.689 -10.368 -3.106 1.00 25.00 H new ATOM 0 HH2 TRP A 16 -9.581 -12.575 -2.996 1.00 25.00 H new ATOM 248 N CYS A 17 -8.742 -4.584 0.612 1.00 25.00 N ATOM 249 CA CYS A 17 -8.877 -3.222 1.115 1.00 25.00 C ATOM 250 C CYS A 17 -10.334 -2.770 1.160 1.00 25.00 C ATOM 251 O CYS A 17 -11.221 -3.342 0.527 1.00 25.00 O ATOM 252 CB CYS A 17 -8.096 -2.258 0.219 1.00 25.00 C ATOM 253 SG CYS A 17 -8.774 -2.146 -1.468 1.00 25.00 S ATOM 0 H CYS A 17 -8.395 -4.651 -0.345 1.00 25.00 H new ATOM 0 HA CYS A 17 -8.481 -3.213 2.130 1.00 25.00 H new ATOM 0 HB2 CYS A 17 -8.099 -1.267 0.672 1.00 25.00 H new ATOM 0 HB3 CYS A 17 -7.056 -2.581 0.166 1.00 25.00 H new ATOM 258 N ASP A 18 -10.584 -1.682 1.907 1.00 25.00 N ATOM 259 CA ASP A 18 -11.886 -1.007 1.878 1.00 25.00 C ATOM 260 C ASP A 18 -12.126 -0.296 0.560 1.00 25.00 C ATOM 261 O ASP A 18 -11.330 0.550 0.196 1.00 25.00 O ATOM 262 CB ASP A 18 -12.039 -0.019 3.044 1.00 25.00 C ATOM 263 CG ASP A 18 -13.418 0.591 3.036 1.00 25.00 C ATOM 264 OD1 ASP A 18 -14.190 0.268 2.156 1.00 25.00 O ATOM 265 OD2 ASP A 18 -13.712 1.374 3.914 1.00 25.00 O1- ATOM 0 H ASP A 18 -9.903 -1.255 2.535 1.00 25.00 H new ATOM 0 HA ASP A 18 -12.640 -1.787 1.986 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -11.867 -0.533 3.990 1.00 25.00 H new ATOM 0 HB3 ASP A 18 -11.286 0.766 2.966 1.00 25.00 H new TER 271 ASP A 18