USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 148 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 CYS N :NH3+ 179:sc= 0.00556 (180deg=0.00302) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 17:sc= 0.399 USER MOD Single : A 12 GLN : amide:sc= -0.47 X(o=-0.47,f=-0.47) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.912 -0.503 -0.896 1.00 45.23 N ATOM 2 CA CYS A 1 1.664 -0.663 -2.136 1.00 15.14 C ATOM 3 C CYS A 1 1.402 -2.032 -2.757 1.00 53.33 C ATOM 4 O CYS A 1 2.331 -2.727 -3.166 1.00 30.22 O ATOM 5 CB CYS A 1 3.161 -0.487 -1.875 1.00 51.23 C ATOM 6 SG CYS A 1 3.851 -1.670 -0.675 1.00 21.14 S ATOM 0 H1 CYS A 1 1.119 0.429 -0.482 1.00 45.23 H new ATOM 0 H2 CYS A 1 -0.106 -0.575 -1.096 1.00 45.23 H new ATOM 0 H3 CYS A 1 1.187 -1.248 -0.225 1.00 45.23 H new ATOM 0 HA CYS A 1 1.332 0.104 -2.836 1.00 15.14 H new ATOM 0 HB2 CYS A 1 3.698 -0.588 -2.818 1.00 51.23 H new ATOM 0 HB3 CYS A 1 3.339 0.526 -1.514 1.00 51.23 H new ATOM 11 N ALA A 2 0.130 -2.411 -2.825 1.00 52.14 N ATOM 12 CA ALA A 2 -0.255 -3.694 -3.399 1.00 30.50 C ATOM 13 C ALA A 2 0.215 -3.812 -4.845 1.00 33.50 C ATOM 14 O ALA A 2 0.878 -4.781 -5.215 1.00 60.40 O ATOM 15 CB ALA A 2 -1.763 -3.879 -3.315 1.00 61.31 C ATOM 0 H ALA A 2 -0.651 -1.848 -2.490 1.00 52.14 H new ATOM 0 HA ALA A 2 0.229 -4.482 -2.822 1.00 30.50 H new ATOM 0 HB1 ALA A 2 -2.036 -4.842 -3.747 1.00 61.31 H new ATOM 0 HB2 ALA A 2 -2.076 -3.848 -2.271 1.00 61.31 H new ATOM 0 HB3 ALA A 2 -2.259 -3.080 -3.866 1.00 61.31 H new ATOM 21 N ASP A 3 -0.134 -2.821 -5.658 1.00 21.50 N ATOM 22 CA ASP A 3 0.253 -2.814 -7.064 1.00 74.21 C ATOM 23 C ASP A 3 1.770 -2.754 -7.210 1.00 71.24 C ATOM 24 O ASP A 3 2.345 -3.401 -8.085 1.00 21.43 O ATOM 25 CB ASP A 3 -0.389 -1.628 -7.785 1.00 51.13 C ATOM 26 CG ASP A 3 -1.777 -1.948 -8.305 1.00 63.14 C ATOM 27 OD1 ASP A 3 -2.237 -3.091 -8.102 1.00 63.05 O ATOM 28 OD2 ASP A 3 -2.402 -1.056 -8.916 1.00 73.11 O ATOM 0 H ASP A 3 -0.684 -2.012 -5.368 1.00 21.50 H new ATOM 0 HA ASP A 3 -0.101 -3.740 -7.518 1.00 74.21 H new ATOM 0 HB2 ASP A 3 -0.447 -0.780 -7.103 1.00 51.13 H new ATOM 0 HB3 ASP A 3 0.247 -1.325 -8.617 1.00 51.13 H new ATOM 33 N ALA A 4 2.412 -1.972 -6.349 1.00 12.12 N ATOM 34 CA ALA A 4 3.862 -1.828 -6.382 1.00 11.05 C ATOM 35 C ALA A 4 4.552 -3.174 -6.185 1.00 53.33 C ATOM 36 O ALA A 4 5.638 -3.409 -6.714 1.00 41.24 O ATOM 37 CB ALA A 4 4.318 -0.839 -5.319 1.00 42.11 C ATOM 0 H ALA A 4 1.951 -1.428 -5.620 1.00 12.12 H new ATOM 0 HA ALA A 4 4.142 -1.446 -7.363 1.00 11.05 H new ATOM 0 HB1 ALA A 4 5.403 -0.741 -5.355 1.00 42.11 H new ATOM 0 HB2 ALA A 4 3.860 0.132 -5.505 1.00 42.11 H new ATOM 0 HB3 ALA A 4 4.018 -1.199 -4.335 1.00 42.11 H new ATOM 43 N VAL A 5 3.914 -4.055 -5.421 1.00 10.53 N ATOM 44 CA VAL A 5 4.466 -5.377 -5.155 1.00 23.41 C ATOM 45 C VAL A 5 4.892 -6.065 -6.447 1.00 42.02 C ATOM 46 O VAL A 5 5.888 -6.789 -6.479 1.00 12.23 O ATOM 47 CB VAL A 5 3.450 -6.273 -4.421 1.00 4.42 C ATOM 48 CG1 VAL A 5 4.037 -7.654 -4.172 1.00 42.22 C ATOM 49 CG2 VAL A 5 3.017 -5.625 -3.114 1.00 62.30 C ATOM 0 H VAL A 5 3.014 -3.876 -4.975 1.00 10.53 H new ATOM 0 HA VAL A 5 5.339 -5.233 -4.518 1.00 23.41 H new ATOM 0 HB VAL A 5 2.570 -6.388 -5.053 1.00 4.42 H new ATOM 0 HG11 VAL A 5 3.305 -8.272 -3.653 1.00 42.22 H new ATOM 0 HG12 VAL A 5 4.293 -8.118 -5.125 1.00 42.22 H new ATOM 0 HG13 VAL A 5 4.934 -7.563 -3.560 1.00 42.22 H new ATOM 0 HG21 VAL A 5 2.299 -6.271 -2.608 1.00 62.30 H new ATOM 0 HG22 VAL A 5 3.887 -5.479 -2.474 1.00 62.30 H new ATOM 0 HG23 VAL A 5 2.554 -4.661 -3.322 1.00 62.30 H new ATOM 59 N TYR A 6 4.132 -5.834 -7.512 1.00 4.41 N ATOM 60 CA TYR A 6 4.430 -6.432 -8.808 1.00 32.33 C ATOM 61 C TYR A 6 5.879 -6.173 -9.208 1.00 21.11 C ATOM 62 O TYR A 6 6.628 -7.102 -9.514 1.00 34.01 O ATOM 63 CB TYR A 6 3.487 -5.878 -9.877 1.00 71.53 C ATOM 64 CG TYR A 6 2.224 -6.692 -10.051 1.00 42.22 C ATOM 65 CD1 TYR A 6 2.226 -7.863 -10.798 1.00 21.41 C ATOM 66 CD2 TYR A 6 1.029 -6.289 -9.468 1.00 2.23 C ATOM 67 CE1 TYR A 6 1.075 -8.609 -10.960 1.00 54.00 C ATOM 68 CE2 TYR A 6 -0.127 -7.029 -9.623 1.00 41.02 C ATOM 69 CZ TYR A 6 -0.099 -8.188 -10.371 1.00 12.14 C ATOM 70 OH TYR A 6 -1.248 -8.929 -10.528 1.00 51.45 O ATOM 0 H TYR A 6 3.305 -5.237 -7.503 1.00 4.41 H new ATOM 0 HA TYR A 6 4.283 -7.509 -8.725 1.00 32.33 H new ATOM 0 HB2 TYR A 6 3.217 -4.855 -9.616 1.00 71.53 H new ATOM 0 HB3 TYR A 6 4.016 -5.835 -10.829 1.00 71.53 H new ATOM 0 HD1 TYR A 6 3.144 -8.196 -11.260 1.00 21.41 H new ATOM 0 HD2 TYR A 6 1.003 -5.381 -8.883 1.00 2.23 H new ATOM 0 HE1 TYR A 6 1.094 -9.517 -11.545 1.00 54.00 H new ATOM 0 HE2 TYR A 6 -1.047 -6.702 -9.161 1.00 41.02 H new ATOM 0 HH TYR A 6 -1.985 -8.495 -10.049 1.00 51.45 H new ATOM 80 N THR A 7 6.269 -4.902 -9.203 1.00 25.32 N ATOM 81 CA THR A 7 7.628 -4.519 -9.565 1.00 51.51 C ATOM 82 C THR A 7 8.611 -4.855 -8.449 1.00 75.44 C ATOM 83 O THR A 7 9.693 -5.386 -8.701 1.00 1.23 O ATOM 84 CB THR A 7 7.722 -3.013 -9.879 1.00 73.52 C ATOM 85 OG1 THR A 7 6.914 -2.270 -8.959 1.00 45.14 O ATOM 86 CG2 THR A 7 7.270 -2.729 -11.304 1.00 13.35 C ATOM 0 H THR A 7 5.663 -4.121 -8.952 1.00 25.32 H new ATOM 0 HA THR A 7 7.889 -5.087 -10.458 1.00 51.51 H new ATOM 0 HB THR A 7 8.763 -2.706 -9.777 1.00 73.52 H new ATOM 0 HG1 THR A 7 6.707 -2.828 -8.181 1.00 45.14 H new ATOM 0 HG21 THR A 7 7.345 -1.660 -11.503 1.00 13.35 H new ATOM 0 HG22 THR A 7 7.905 -3.274 -12.003 1.00 13.35 H new ATOM 0 HG23 THR A 7 6.236 -3.050 -11.428 1.00 13.35 H new ATOM 94 N CYS A 8 8.227 -4.545 -7.216 1.00 32.13 N ATOM 95 CA CYS A 8 9.074 -4.815 -6.060 1.00 72.02 C ATOM 96 C CYS A 8 9.533 -6.270 -6.050 1.00 74.43 C ATOM 97 O CYS A 8 10.657 -6.575 -5.652 1.00 41.30 O ATOM 98 CB CYS A 8 8.323 -4.497 -4.766 1.00 11.33 C ATOM 99 SG CYS A 8 7.815 -2.754 -4.610 1.00 22.21 S ATOM 0 H CYS A 8 7.334 -4.106 -6.991 1.00 32.13 H new ATOM 0 HA CYS A 8 9.954 -4.175 -6.128 1.00 72.02 H new ATOM 0 HB2 CYS A 8 7.437 -5.129 -4.708 1.00 11.33 H new ATOM 0 HB3 CYS A 8 8.956 -4.757 -3.918 1.00 11.33 H new ATOM 104 N ARG A 9 8.654 -7.165 -6.491 1.00 43.14 N ATOM 105 CA ARG A 9 8.968 -8.588 -6.533 1.00 24.04 C ATOM 106 C ARG A 9 10.286 -8.833 -7.261 1.00 64.04 C ATOM 107 O ARG A 9 11.049 -9.729 -6.901 1.00 70.21 O ATOM 108 CB ARG A 9 7.842 -9.361 -7.221 1.00 14.05 C ATOM 109 CG ARG A 9 6.754 -9.829 -6.267 1.00 63.54 C ATOM 110 CD ARG A 9 7.113 -11.160 -5.624 1.00 54.02 C ATOM 111 NE ARG A 9 7.875 -10.984 -4.391 1.00 33.02 N ATOM 112 CZ ARG A 9 8.278 -11.992 -3.626 1.00 64.52 C ATOM 113 NH1 ARG A 9 7.995 -13.242 -3.967 1.00 15.02 N ATOM 114 NH2 ARG A 9 8.968 -11.752 -2.518 1.00 40.14 N ATOM 0 H ARG A 9 7.719 -6.929 -6.824 1.00 43.14 H new ATOM 0 HA ARG A 9 9.068 -8.942 -5.507 1.00 24.04 H new ATOM 0 HB2 ARG A 9 7.394 -8.729 -7.988 1.00 14.05 H new ATOM 0 HB3 ARG A 9 8.265 -10.227 -7.729 1.00 14.05 H new ATOM 0 HG2 ARG A 9 6.601 -9.078 -5.492 1.00 63.54 H new ATOM 0 HG3 ARG A 9 5.812 -9.927 -6.807 1.00 63.54 H new ATOM 0 HD2 ARG A 9 6.201 -11.717 -5.410 1.00 54.02 H new ATOM 0 HD3 ARG A 9 7.694 -11.757 -6.327 1.00 54.02 H new ATOM 0 HE ARG A 9 8.111 -10.035 -4.101 1.00 33.02 H new ATOM 0 HH11 ARG A 9 7.467 -13.431 -4.819 1.00 15.02 H new ATOM 0 HH12 ARG A 9 8.306 -14.014 -3.378 1.00 15.02 H new ATOM 0 HH21 ARG A 9 9.189 -10.792 -2.253 1.00 40.14 H new ATOM 0 HH22 ARG A 9 9.277 -12.527 -1.931 1.00 40.14 H new ATOM 128 N ALA A 10 10.547 -8.031 -8.288 1.00 51.52 N ATOM 129 CA ALA A 10 11.773 -8.159 -9.066 1.00 73.14 C ATOM 130 C ALA A 10 13.004 -8.072 -8.170 1.00 55.15 C ATOM 131 O ALA A 10 13.909 -8.900 -8.261 1.00 2.40 O ATOM 132 CB ALA A 10 11.827 -7.089 -10.147 1.00 12.15 C ATOM 0 H ALA A 10 9.925 -7.285 -8.601 1.00 51.52 H new ATOM 0 HA ALA A 10 11.771 -9.140 -9.541 1.00 73.14 H new ATOM 0 HB1 ALA A 10 12.748 -7.197 -10.720 1.00 12.15 H new ATOM 0 HB2 ALA A 10 10.971 -7.200 -10.812 1.00 12.15 H new ATOM 0 HB3 ALA A 10 11.801 -6.103 -9.684 1.00 12.15 H new ATOM 138 N GLY A 11 13.030 -7.062 -7.305 1.00 70.53 N ATOM 139 CA GLY A 11 14.155 -6.886 -6.406 1.00 41.40 C ATOM 140 C GLY A 11 14.080 -5.584 -5.633 1.00 21.14 C ATOM 141 O GLY A 11 14.965 -4.736 -5.746 1.00 54.04 O ATOM 0 H GLY A 11 12.293 -6.364 -7.211 1.00 70.53 H new ATOM 0 HA2 GLY A 11 14.190 -7.720 -5.705 1.00 41.40 H new ATOM 0 HA3 GLY A 11 15.082 -6.912 -6.979 1.00 41.40 H new ATOM 145 N GLN A 12 13.021 -5.425 -4.846 1.00 30.45 N ATOM 146 CA GLN A 12 12.833 -4.216 -4.052 1.00 64.35 C ATOM 147 C GLN A 12 11.847 -4.459 -2.915 1.00 1.12 C ATOM 148 O GLN A 12 11.020 -5.369 -2.979 1.00 21.23 O ATOM 149 CB GLN A 12 12.337 -3.072 -4.938 1.00 62.01 C ATOM 150 CG GLN A 12 12.743 -1.695 -4.437 1.00 71.24 C ATOM 151 CD GLN A 12 12.903 -0.690 -5.560 1.00 43.35 C ATOM 152 OE1 GLN A 12 13.989 -0.149 -5.775 1.00 14.24 O ATOM 153 NE2 GLN A 12 11.821 -0.434 -6.285 1.00 54.43 N ATOM 0 H GLN A 12 12.280 -6.118 -4.741 1.00 30.45 H new ATOM 0 HA GLN A 12 13.795 -3.941 -3.620 1.00 64.35 H new ATOM 0 HB2 GLN A 12 12.724 -3.211 -5.947 1.00 62.01 H new ATOM 0 HB3 GLN A 12 11.250 -3.120 -5.004 1.00 62.01 H new ATOM 0 HG2 GLN A 12 11.993 -1.332 -3.734 1.00 71.24 H new ATOM 0 HG3 GLN A 12 13.682 -1.774 -3.889 1.00 71.24 H new ATOM 0 HE21 GLN A 12 10.941 -0.905 -6.072 1.00 54.43 H new ATOM 0 HE22 GLN A 12 11.869 0.233 -7.055 1.00 54.43 H new ATOM 162 N THR A 13 11.940 -3.639 -1.873 1.00 12.24 N ATOM 163 CA THR A 13 11.057 -3.765 -0.720 1.00 21.02 C ATOM 164 C THR A 13 10.238 -2.496 -0.513 1.00 71.20 C ATOM 165 O THR A 13 10.676 -1.399 -0.860 1.00 54.21 O ATOM 166 CB THR A 13 11.851 -4.065 0.566 1.00 42.14 C ATOM 167 OG1 THR A 13 13.034 -3.259 0.610 1.00 11.11 O ATOM 168 CG2 THR A 13 12.231 -5.536 0.636 1.00 22.30 C ATOM 0 H THR A 13 12.618 -2.880 -1.804 1.00 12.24 H new ATOM 0 HA THR A 13 10.385 -4.598 -0.926 1.00 21.02 H new ATOM 0 HB THR A 13 11.218 -3.828 1.421 1.00 42.14 H new ATOM 0 HG1 THR A 13 13.532 -3.454 1.431 1.00 11.11 H new ATOM 0 HG21 THR A 13 12.791 -5.724 1.552 1.00 22.30 H new ATOM 0 HG22 THR A 13 11.328 -6.146 0.631 1.00 22.30 H new ATOM 0 HG23 THR A 13 12.847 -5.794 -0.225 1.00 22.30 H new ATOM 176 N CYS A 14 9.047 -2.653 0.055 1.00 12.40 N ATOM 177 CA CYS A 14 8.165 -1.519 0.309 1.00 64.42 C ATOM 178 C CYS A 14 8.598 -0.764 1.562 1.00 32.02 C ATOM 179 O CYS A 14 8.838 -1.364 2.610 1.00 21.04 O ATOM 180 CB CYS A 14 6.719 -1.995 0.460 1.00 22.33 C ATOM 181 SG CYS A 14 5.475 -0.702 0.151 1.00 55.33 S ATOM 0 H CYS A 14 8.670 -3.554 0.348 1.00 12.40 H new ATOM 0 HA CYS A 14 8.230 -0.841 -0.542 1.00 64.42 H new ATOM 0 HB2 CYS A 14 6.546 -2.822 -0.228 1.00 22.33 H new ATOM 0 HB3 CYS A 14 6.579 -2.385 1.468 1.00 22.33 H new ATOM 186 N CYS A 15 8.694 0.556 1.447 1.00 45.23 N ATOM 187 CA CYS A 15 9.098 1.395 2.569 1.00 53.12 C ATOM 188 C CYS A 15 8.384 2.743 2.524 1.00 2.21 C ATOM 189 O CYS A 15 7.639 3.032 1.588 1.00 60.14 O ATOM 190 CB CYS A 15 10.613 1.607 2.556 1.00 71.13 C ATOM 191 SG CYS A 15 11.224 2.514 1.099 1.00 2.10 S ATOM 0 H CYS A 15 8.497 1.068 0.587 1.00 45.23 H new ATOM 0 HA CYS A 15 8.818 0.885 3.491 1.00 53.12 H new ATOM 0 HB2 CYS A 15 10.901 2.150 3.456 1.00 71.13 H new ATOM 0 HB3 CYS A 15 11.106 0.636 2.599 1.00 71.13 H new ATOM 196 N ARG A 16 8.618 3.564 3.543 1.00 42.35 N ATOM 197 CA ARG A 16 7.998 4.881 3.620 1.00 13.33 C ATOM 198 C ARG A 16 8.773 5.898 2.786 1.00 34.55 C ATOM 199 O ARG A 16 9.728 6.508 3.264 1.00 51.11 O ATOM 200 CB ARG A 16 7.924 5.349 5.075 1.00 25.10 C ATOM 201 CG ARG A 16 6.704 4.833 5.820 1.00 50.32 C ATOM 202 CD ARG A 16 6.912 4.874 7.326 1.00 52.43 C ATOM 203 NE ARG A 16 5.645 4.883 8.053 1.00 44.30 N ATOM 204 CZ ARG A 16 5.558 4.976 9.375 1.00 11.12 C ATOM 205 NH1 ARG A 16 6.657 5.068 10.111 1.00 41.12 N ATOM 206 NH2 ARG A 16 4.369 4.978 9.964 1.00 31.31 N ATOM 0 H ARG A 16 9.232 3.340 4.326 1.00 42.35 H new ATOM 0 HA ARG A 16 6.988 4.803 3.218 1.00 13.33 H new ATOM 0 HB2 ARG A 16 8.823 5.024 5.598 1.00 25.10 H new ATOM 0 HB3 ARG A 16 7.919 6.439 5.097 1.00 25.10 H new ATOM 0 HG2 ARG A 16 5.834 5.434 5.555 1.00 50.32 H new ATOM 0 HG3 ARG A 16 6.492 3.810 5.509 1.00 50.32 H new ATOM 0 HD2 ARG A 16 7.501 4.010 7.634 1.00 52.43 H new ATOM 0 HD3 ARG A 16 7.487 5.762 7.589 1.00 52.43 H new ATOM 0 HE ARG A 16 4.780 4.814 7.516 1.00 44.30 H new ATOM 0 HH11 ARG A 16 7.573 5.068 9.662 1.00 41.12 H new ATOM 0 HH12 ARG A 16 6.587 5.139 11.126 1.00 41.12 H new ATOM 0 HH21 ARG A 16 3.521 4.908 9.401 1.00 31.31 H new ATOM 0 HH22 ARG A 16 4.303 5.049 10.979 1.00 31.31 H new ATOM 220 N GLY A 17 8.354 6.073 1.537 1.00 74.22 N ATOM 221 CA GLY A 17 9.019 7.015 0.656 1.00 25.14 C ATOM 222 C GLY A 17 8.968 8.436 1.182 1.00 74.21 C ATOM 223 O GLY A 17 8.612 8.665 2.339 1.00 44.31 O ATOM 0 H GLY A 17 7.565 5.579 1.119 1.00 74.22 H new ATOM 0 HA2 GLY A 17 10.059 6.716 0.528 1.00 25.14 H new ATOM 0 HA3 GLY A 17 8.553 6.978 -0.329 1.00 25.14 H new ATOM 227 N LEU A 18 9.324 9.392 0.332 1.00 52.50 N ATOM 228 CA LEU A 18 9.318 10.799 0.717 1.00 0.55 C ATOM 229 C LEU A 18 7.907 11.263 1.066 1.00 22.31 C ATOM 230 O LEU A 18 7.633 11.653 2.202 1.00 44.15 O ATOM 231 CB LEU A 18 9.885 11.661 -0.413 1.00 22.55 C ATOM 232 CG LEU A 18 11.406 11.822 -0.435 1.00 74.43 C ATOM 233 CD1 LEU A 18 11.881 12.203 -1.828 1.00 41.44 C ATOM 234 CD2 LEU A 18 11.847 12.861 0.585 1.00 41.25 C ATOM 0 H LEU A 18 9.621 9.219 -0.628 1.00 52.50 H new ATOM 0 HA LEU A 18 9.946 10.910 1.601 1.00 0.55 H new ATOM 0 HB2 LEU A 18 9.571 11.231 -1.364 1.00 22.55 H new ATOM 0 HB3 LEU A 18 9.436 12.652 -0.348 1.00 22.55 H new ATOM 0 HG LEU A 18 11.858 10.867 -0.168 1.00 74.43 H new ATOM 0 HD11 LEU A 18 12.965 12.313 -1.825 1.00 41.44 H new ATOM 0 HD12 LEU A 18 11.597 11.423 -2.535 1.00 41.44 H new ATOM 0 HD13 LEU A 18 11.421 13.146 -2.124 1.00 41.44 H new ATOM 0 HD21 LEU A 18 12.932 12.962 0.555 1.00 41.25 H new ATOM 0 HD22 LEU A 18 11.386 13.820 0.350 1.00 41.25 H new ATOM 0 HD23 LEU A 18 11.539 12.546 1.582 1.00 41.25 H new ATOM 246 N HIS A 19 7.014 11.215 0.083 1.00 61.13 N ATOM 247 CA HIS A 19 5.630 11.627 0.286 1.00 11.13 C ATOM 248 C HIS A 19 4.998 10.858 1.443 1.00 65.12 C ATOM 249 O HIS A 19 4.188 11.400 2.193 1.00 1.10 O ATOM 250 CB HIS A 19 4.818 11.409 -0.990 1.00 75.15 C ATOM 251 CG HIS A 19 4.930 12.535 -1.972 1.00 21.32 C ATOM 252 ND1 HIS A 19 4.462 13.806 -1.715 1.00 42.24 N ATOM 253 CD2 HIS A 19 5.463 12.575 -3.215 1.00 51.24 C ATOM 254 CE1 HIS A 19 4.701 14.580 -2.759 1.00 72.44 C ATOM 255 NE2 HIS A 19 5.308 13.857 -3.683 1.00 72.24 N ATOM 0 H HIS A 19 7.224 10.895 -0.862 1.00 61.13 H new ATOM 0 HA HIS A 19 5.626 12.689 0.533 1.00 11.13 H new ATOM 0 HB2 HIS A 19 5.149 10.487 -1.468 1.00 75.15 H new ATOM 0 HB3 HIS A 19 3.770 11.272 -0.725 1.00 75.15 H new ATOM 0 HD2 HIS A 19 5.924 11.752 -3.741 1.00 51.24 H new ATOM 0 HE1 HIS A 19 4.444 15.626 -2.843 1.00 72.44 H new ATOM 0 HE2 HIS A 19 5.612 14.196 -4.596 1.00 72.24 H new ATOM 263 N GLY A 20 5.375 9.590 1.580 1.00 3.11 N ATOM 264 CA GLY A 20 4.836 8.767 2.646 1.00 15.15 C ATOM 265 C GLY A 20 5.138 7.295 2.452 1.00 21.51 C ATOM 266 O GLY A 20 5.647 6.634 3.357 1.00 25.54 O ATOM 0 H GLY A 20 6.044 9.119 0.971 1.00 3.11 H new ATOM 0 HA2 GLY A 20 5.249 9.097 3.599 1.00 15.15 H new ATOM 0 HA3 GLY A 20 3.757 8.909 2.700 1.00 15.15 H new ATOM 270 N TYR A 21 4.823 6.779 1.269 1.00 34.34 N ATOM 271 CA TYR A 21 5.060 5.374 0.961 1.00 60.45 C ATOM 272 C TYR A 21 5.762 5.223 -0.386 1.00 34.32 C ATOM 273 O TYR A 21 5.859 6.175 -1.158 1.00 53.24 O ATOM 274 CB TYR A 21 3.739 4.602 0.949 1.00 3.03 C ATOM 275 CG TYR A 21 2.528 5.479 0.729 1.00 74.05 C ATOM 276 CD1 TYR A 21 2.000 5.661 -0.544 1.00 72.50 C ATOM 277 CD2 TYR A 21 1.911 6.127 1.792 1.00 60.32 C ATOM 278 CE1 TYR A 21 0.893 6.461 -0.751 1.00 3.42 C ATOM 279 CE2 TYR A 21 0.803 6.928 1.595 1.00 43.14 C ATOM 280 CZ TYR A 21 0.298 7.093 0.322 1.00 63.54 C ATOM 281 OH TYR A 21 -0.804 7.891 0.121 1.00 51.22 O ATOM 0 H TYR A 21 4.403 7.313 0.508 1.00 34.34 H new ATOM 0 HA TYR A 21 5.706 4.963 1.736 1.00 60.45 H new ATOM 0 HB2 TYR A 21 3.777 3.846 0.165 1.00 3.03 H new ATOM 0 HB3 TYR A 21 3.628 4.074 1.896 1.00 3.03 H new ATOM 0 HD1 TYR A 21 2.463 5.168 -1.386 1.00 72.50 H new ATOM 0 HD2 TYR A 21 2.305 6.002 2.790 1.00 60.32 H new ATOM 0 HE1 TYR A 21 0.495 6.591 -1.747 1.00 3.42 H new ATOM 0 HE2 TYR A 21 0.335 7.422 2.433 1.00 43.14 H new ATOM 0 HH TYR A 21 -1.101 8.260 0.979 1.00 51.22 H new ATOM 291 N GLY A 22 6.249 4.016 -0.660 1.00 3.41 N ATOM 292 CA GLY A 22 6.935 3.761 -1.913 1.00 23.21 C ATOM 293 C GLY A 22 8.054 2.749 -1.765 1.00 44.02 C ATOM 294 O GLY A 22 8.741 2.716 -0.743 1.00 72.24 O ATOM 0 H GLY A 22 6.181 3.211 -0.037 1.00 3.41 H new ATOM 0 HA2 GLY A 22 6.217 3.400 -2.650 1.00 23.21 H new ATOM 0 HA3 GLY A 22 7.343 4.696 -2.297 1.00 23.21 H new ATOM 298 N CYS A 23 8.239 1.920 -2.787 1.00 73.20 N ATOM 299 CA CYS A 23 9.281 0.900 -2.767 1.00 14.23 C ATOM 300 C CYS A 23 10.666 1.539 -2.754 1.00 64.22 C ATOM 301 O CYS A 23 10.945 2.459 -3.524 1.00 23.23 O ATOM 302 CB CYS A 23 9.143 -0.023 -3.979 1.00 24.22 C ATOM 303 SG CYS A 23 9.229 -1.798 -3.575 1.00 52.43 S ATOM 0 H CYS A 23 7.680 1.935 -3.640 1.00 73.20 H new ATOM 0 HA CYS A 23 9.163 0.312 -1.857 1.00 14.23 H new ATOM 0 HB2 CYS A 23 8.192 0.181 -4.471 1.00 24.22 H new ATOM 0 HB3 CYS A 23 9.930 0.214 -4.695 1.00 24.22 H new ATOM 308 N CYS A 24 11.532 1.044 -1.875 1.00 52.15 N ATOM 309 CA CYS A 24 12.889 1.565 -1.761 1.00 74.13 C ATOM 310 C CYS A 24 13.748 1.106 -2.936 1.00 22.45 C ATOM 311 O CYS A 24 14.094 1.899 -3.811 1.00 65.42 O ATOM 312 CB CYS A 24 13.522 1.113 -0.444 1.00 33.31 C ATOM 313 SG CYS A 24 13.198 2.229 0.959 1.00 54.24 S ATOM 0 H CYS A 24 11.318 0.282 -1.231 1.00 52.15 H new ATOM 0 HA CYS A 24 12.836 2.654 -1.776 1.00 74.13 H new ATOM 0 HB2 CYS A 24 13.150 0.119 -0.197 1.00 33.31 H new ATOM 0 HB3 CYS A 24 14.600 1.025 -0.583 1.00 33.31 H new TER 318 CYS A 24