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+ -135:sc= -0.355 (180deg=-1.67) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00284 USER MOD Single : A 12 GLN : amide:sc= -1.03 K(o=-1,f=-1.7!) USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.00521 USER MOD Single : A 19 HIS : no HD1:sc=-0.00496 X(o=-0.005,f=-0.005) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.406 1.151 -1.719 1.00 74.25 N ATOM 2 CA CYS A 1 3.106 0.551 -2.849 1.00 33.33 C ATOM 3 C CYS A 1 2.480 -0.789 -3.227 1.00 4.03 C ATOM 4 O CYS A 1 3.185 -1.753 -3.522 1.00 64.24 O ATOM 5 CB CYS A 1 4.586 0.359 -2.514 1.00 62.31 C ATOM 6 SG CYS A 1 4.888 -0.642 -1.022 1.00 15.32 S ATOM 0 H1 CYS A 1 2.241 2.160 -1.909 1.00 74.25 H new ATOM 0 H2 CYS A 1 1.494 0.671 -1.581 1.00 74.25 H new ATOM 0 H3 CYS A 1 2.983 1.050 -0.860 1.00 74.25 H new ATOM 0 HA CYS A 1 3.018 1.226 -3.700 1.00 33.33 H new ATOM 0 HB2 CYS A 1 5.081 -0.114 -3.362 1.00 62.31 H new ATOM 0 HB3 CYS A 1 5.047 1.338 -2.381 1.00 62.31 H new ATOM 11 N ALA A 2 1.152 -0.840 -3.215 1.00 24.23 N ATOM 12 CA ALA A 2 0.432 -2.060 -3.558 1.00 51.22 C ATOM 13 C ALA A 2 0.808 -2.545 -4.954 1.00 50.01 C ATOM 14 O ALA A 2 1.187 -3.702 -5.138 1.00 43.43 O ATOM 15 CB ALA A 2 -1.069 -1.830 -3.464 1.00 33.33 C ATOM 0 H ALA A 2 0.553 -0.051 -2.972 1.00 24.23 H new ATOM 0 HA ALA A 2 0.716 -2.833 -2.844 1.00 51.22 H new ATOM 0 HB1 ALA A 2 -1.595 -2.749 -3.723 1.00 33.33 H new ATOM 0 HB2 ALA A 2 -1.329 -1.537 -2.447 1.00 33.33 H new ATOM 0 HB3 ALA A 2 -1.360 -1.039 -4.155 1.00 33.33 H new ATOM 21 N ASP A 3 0.700 -1.654 -5.934 1.00 32.42 N ATOM 22 CA ASP A 3 1.029 -1.992 -7.314 1.00 21.02 C ATOM 23 C ASP A 3 2.529 -2.215 -7.475 1.00 64.44 C ATOM 24 O ASP A 3 2.960 -3.076 -8.243 1.00 13.22 O ATOM 25 CB ASP A 3 0.561 -0.884 -8.258 1.00 42.50 C ATOM 26 CG ASP A 3 -0.927 -0.952 -8.538 1.00 51.43 C ATOM 27 OD1 ASP A 3 -1.445 -2.073 -8.720 1.00 55.11 O ATOM 28 OD2 ASP A 3 -1.574 0.116 -8.577 1.00 5.53 O ATOM 0 H ASP A 3 0.387 -0.693 -5.798 1.00 32.42 H new ATOM 0 HA ASP A 3 0.513 -2.917 -7.569 1.00 21.02 H new ATOM 0 HB2 ASP A 3 0.802 0.086 -7.823 1.00 42.50 H new ATOM 0 HB3 ASP A 3 1.108 -0.956 -9.198 1.00 42.50 H new ATOM 33 N ALA A 4 3.321 -1.434 -6.748 1.00 14.22 N ATOM 34 CA ALA A 4 4.773 -1.547 -6.810 1.00 15.12 C ATOM 35 C ALA A 4 5.232 -2.944 -6.407 1.00 60.13 C ATOM 36 O ALA A 4 6.243 -3.443 -6.903 1.00 13.15 O ATOM 37 CB ALA A 4 5.422 -0.498 -5.919 1.00 21.42 C ATOM 0 H ALA A 4 2.981 -0.716 -6.109 1.00 14.22 H new ATOM 0 HA ALA A 4 5.083 -1.375 -7.841 1.00 15.12 H new ATOM 0 HB1 ALA A 4 6.506 -0.594 -5.975 1.00 21.42 H new ATOM 0 HB2 ALA A 4 5.128 0.497 -6.254 1.00 21.42 H new ATOM 0 HB3 ALA A 4 5.097 -0.644 -4.889 1.00 21.42 H new ATOM 43 N VAL A 5 4.484 -3.571 -5.505 1.00 73.22 N ATOM 44 CA VAL A 5 4.814 -4.912 -5.036 1.00 43.43 C ATOM 45 C VAL A 5 5.060 -5.858 -6.206 1.00 44.10 C ATOM 46 O VAL A 5 5.908 -6.747 -6.131 1.00 24.32 O ATOM 47 CB VAL A 5 3.694 -5.488 -4.150 1.00 61.55 C ATOM 48 CG1 VAL A 5 4.042 -6.899 -3.701 1.00 31.33 C ATOM 49 CG2 VAL A 5 3.444 -4.585 -2.953 1.00 11.33 C ATOM 0 H VAL A 5 3.645 -3.172 -5.084 1.00 73.22 H new ATOM 0 HA VAL A 5 5.726 -4.826 -4.445 1.00 43.43 H new ATOM 0 HB VAL A 5 2.777 -5.535 -4.738 1.00 61.55 H new ATOM 0 HG11 VAL A 5 3.239 -7.290 -3.076 1.00 31.33 H new ATOM 0 HG12 VAL A 5 4.166 -7.539 -4.575 1.00 31.33 H new ATOM 0 HG13 VAL A 5 4.970 -6.881 -3.130 1.00 31.33 H new ATOM 0 HG21 VAL A 5 2.649 -5.008 -2.338 1.00 11.33 H new ATOM 0 HG22 VAL A 5 4.356 -4.504 -2.362 1.00 11.33 H new ATOM 0 HG23 VAL A 5 3.147 -3.595 -3.300 1.00 11.33 H new ATOM 59 N TYR A 6 4.314 -5.660 -7.287 1.00 32.13 N ATOM 60 CA TYR A 6 4.449 -6.497 -8.473 1.00 23.21 C ATOM 61 C TYR A 6 5.906 -6.577 -8.920 1.00 32.44 C ATOM 62 O TYR A 6 6.508 -7.651 -8.926 1.00 24.51 O ATOM 63 CB TYR A 6 3.585 -5.950 -9.610 1.00 72.31 C ATOM 64 CG TYR A 6 2.170 -6.485 -9.606 1.00 43.42 C ATOM 65 CD1 TYR A 6 1.878 -7.737 -10.132 1.00 40.22 C ATOM 66 CD2 TYR A 6 1.126 -5.737 -9.075 1.00 61.14 C ATOM 67 CE1 TYR A 6 0.587 -8.228 -10.131 1.00 60.43 C ATOM 68 CE2 TYR A 6 -0.168 -6.221 -9.069 1.00 22.31 C ATOM 69 CZ TYR A 6 -0.432 -7.467 -9.598 1.00 73.15 C ATOM 70 OH TYR A 6 -1.719 -7.954 -9.594 1.00 54.24 O ATOM 0 H TYR A 6 3.609 -4.927 -7.366 1.00 32.13 H new ATOM 0 HA TYR A 6 4.110 -7.501 -8.218 1.00 23.21 H new ATOM 0 HB2 TYR A 6 3.554 -4.863 -9.541 1.00 72.31 H new ATOM 0 HB3 TYR A 6 4.055 -6.195 -10.563 1.00 72.31 H new ATOM 0 HD1 TYR A 6 2.674 -8.337 -10.549 1.00 40.22 H new ATOM 0 HD2 TYR A 6 1.330 -4.761 -8.660 1.00 61.14 H new ATOM 0 HE1 TYR A 6 0.377 -9.203 -10.546 1.00 60.43 H new ATOM 0 HE2 TYR A 6 -0.968 -5.627 -8.652 1.00 22.31 H new ATOM 0 HH TYR A 6 -2.317 -7.296 -9.182 1.00 54.24 H new ATOM 80 N THR A 7 6.467 -5.432 -9.293 1.00 45.31 N ATOM 81 CA THR A 7 7.853 -5.370 -9.742 1.00 74.21 C ATOM 82 C THR A 7 8.817 -5.542 -8.574 1.00 42.33 C ATOM 83 O THR A 7 9.805 -6.270 -8.674 1.00 22.05 O ATOM 84 CB THR A 7 8.155 -4.036 -10.451 1.00 33.40 C ATOM 85 OG1 THR A 7 7.701 -2.941 -9.648 1.00 73.11 O ATOM 86 CG2 THR A 7 7.483 -3.984 -11.815 1.00 63.41 C ATOM 0 H THR A 7 5.983 -4.534 -9.293 1.00 45.31 H new ATOM 0 HA THR A 7 7.993 -6.188 -10.449 1.00 74.21 H new ATOM 0 HB THR A 7 9.233 -3.960 -10.592 1.00 33.40 H new ATOM 0 HG1 THR A 7 7.898 -2.097 -10.105 1.00 73.11 H new ATOM 0 HG21 THR A 7 7.710 -3.033 -12.297 1.00 63.41 H new ATOM 0 HG22 THR A 7 7.852 -4.802 -12.434 1.00 63.41 H new ATOM 0 HG23 THR A 7 6.404 -4.080 -11.693 1.00 63.41 H new ATOM 94 N CYS A 8 8.525 -4.867 -7.467 1.00 73.33 N ATOM 95 CA CYS A 8 9.366 -4.945 -6.279 1.00 71.02 C ATOM 96 C CYS A 8 9.618 -6.398 -5.885 1.00 15.52 C ATOM 97 O CYS A 8 10.699 -6.744 -5.409 1.00 13.25 O ATOM 98 CB CYS A 8 8.713 -4.195 -5.116 1.00 72.24 C ATOM 99 SG CYS A 8 8.699 -2.384 -5.314 1.00 33.32 S ATOM 0 H CYS A 8 7.712 -4.260 -7.368 1.00 73.33 H new ATOM 0 HA CYS A 8 10.324 -4.479 -6.511 1.00 71.02 H new ATOM 0 HB2 CYS A 8 7.687 -4.545 -5.002 1.00 72.24 H new ATOM 0 HB3 CYS A 8 9.239 -4.445 -4.195 1.00 72.24 H new ATOM 104 N ARG A 9 8.612 -7.242 -6.087 1.00 72.40 N ATOM 105 CA ARG A 9 8.723 -8.657 -5.752 1.00 42.00 C ATOM 106 C ARG A 9 9.980 -9.264 -6.369 1.00 33.41 C ATOM 107 O ARG A 9 10.593 -10.163 -5.794 1.00 3.22 O ATOM 108 CB ARG A 9 7.486 -9.416 -6.236 1.00 24.44 C ATOM 109 CG ARG A 9 6.440 -9.629 -5.153 1.00 45.05 C ATOM 110 CD ARG A 9 5.210 -10.336 -5.699 1.00 71.34 C ATOM 111 NE ARG A 9 4.218 -9.394 -6.210 1.00 1.41 N ATOM 112 CZ ARG A 9 2.937 -9.698 -6.384 1.00 52.52 C ATOM 113 NH1 ARG A 9 2.494 -10.912 -6.090 1.00 62.20 N ATOM 114 NH2 ARG A 9 2.095 -8.785 -6.853 1.00 62.22 N ATOM 0 H ARG A 9 7.711 -6.971 -6.481 1.00 72.40 H new ATOM 0 HA ARG A 9 8.793 -8.744 -4.668 1.00 42.00 H new ATOM 0 HB2 ARG A 9 7.034 -8.868 -7.063 1.00 24.44 H new ATOM 0 HB3 ARG A 9 7.795 -10.386 -6.627 1.00 24.44 H new ATOM 0 HG2 ARG A 9 6.869 -10.217 -4.342 1.00 45.05 H new ATOM 0 HG3 ARG A 9 6.151 -8.667 -4.731 1.00 45.05 H new ATOM 0 HD2 ARG A 9 5.508 -11.017 -6.496 1.00 71.34 H new ATOM 0 HD3 ARG A 9 4.762 -10.943 -4.912 1.00 71.34 H new ATOM 0 HE ARG A 9 4.526 -8.451 -6.446 1.00 1.41 H new ATOM 0 HH11 ARG A 9 3.138 -11.616 -5.729 1.00 62.20 H new ATOM 0 HH12 ARG A 9 1.509 -11.142 -6.225 1.00 62.20 H new ATOM 0 HH21 ARG A 9 2.432 -7.849 -7.080 1.00 62.22 H new ATOM 0 HH22 ARG A 9 1.111 -9.019 -6.986 1.00 62.22 H new ATOM 128 N ALA A 10 10.356 -8.768 -7.543 1.00 11.22 N ATOM 129 CA ALA A 10 11.539 -9.260 -8.237 1.00 23.23 C ATOM 130 C ALA A 10 12.774 -9.172 -7.347 1.00 3.44 C ATOM 131 O ALA A 10 13.655 -10.029 -7.403 1.00 33.03 O ATOM 132 CB ALA A 10 11.758 -8.481 -9.525 1.00 60.02 C ATOM 0 H ALA A 10 9.858 -8.025 -8.034 1.00 11.22 H new ATOM 0 HA ALA A 10 11.375 -10.309 -8.483 1.00 23.23 H new ATOM 0 HB1 ALA A 10 12.645 -8.859 -10.033 1.00 60.02 H new ATOM 0 HB2 ALA A 10 10.890 -8.599 -10.174 1.00 60.02 H new ATOM 0 HB3 ALA A 10 11.896 -7.425 -9.293 1.00 60.02 H new ATOM 138 N GLY A 11 12.833 -8.128 -6.525 1.00 53.53 N ATOM 139 CA GLY A 11 13.965 -7.946 -5.636 1.00 33.15 C ATOM 140 C GLY A 11 14.091 -6.519 -5.141 1.00 53.32 C ATOM 141 O GLY A 11 15.023 -5.807 -5.513 1.00 41.02 O ATOM 0 H GLY A 11 12.116 -7.405 -6.459 1.00 53.53 H new ATOM 0 HA2 GLY A 11 13.863 -8.616 -4.782 1.00 33.15 H new ATOM 0 HA3 GLY A 11 14.880 -8.229 -6.156 1.00 33.15 H new ATOM 145 N GLN A 12 13.149 -6.099 -4.302 1.00 60.51 N ATOM 146 CA GLN A 12 13.158 -4.746 -3.759 1.00 22.44 C ATOM 147 C GLN A 12 12.538 -4.715 -2.366 1.00 31.13 C ATOM 148 O GLN A 12 12.026 -5.724 -1.879 1.00 24.03 O ATOM 149 CB GLN A 12 12.402 -3.796 -4.688 1.00 40.31 C ATOM 150 CG GLN A 12 13.089 -3.579 -6.026 1.00 44.45 C ATOM 151 CD GLN A 12 14.374 -2.783 -5.901 1.00 32.23 C ATOM 152 OE1 GLN A 12 15.341 -3.237 -5.288 1.00 13.54 O ATOM 153 NE2 GLN A 12 14.391 -1.590 -6.482 1.00 54.42 N ATOM 0 H GLN A 12 12.370 -6.676 -3.984 1.00 60.51 H new ATOM 0 HA GLN A 12 14.195 -4.419 -3.683 1.00 22.44 H new ATOM 0 HB2 GLN A 12 11.401 -4.192 -4.863 1.00 40.31 H new ATOM 0 HB3 GLN A 12 12.282 -2.834 -4.190 1.00 40.31 H new ATOM 0 HG2 GLN A 12 13.308 -4.546 -6.479 1.00 44.45 H new ATOM 0 HG3 GLN A 12 12.408 -3.059 -6.699 1.00 44.45 H new ATOM 0 HE21 GLN A 12 13.567 -1.253 -6.980 1.00 54.42 H new ATOM 0 HE22 GLN A 12 15.228 -1.010 -6.431 1.00 54.42 H new ATOM 162 N THR A 13 12.587 -3.550 -1.727 1.00 54.24 N ATOM 163 CA THR A 13 12.031 -3.387 -0.390 1.00 21.11 C ATOM 164 C THR A 13 11.115 -2.171 -0.319 1.00 51.13 C ATOM 165 O THR A 13 11.529 -1.050 -0.617 1.00 25.30 O ATOM 166 CB THR A 13 13.143 -3.240 0.666 1.00 31.21 C ATOM 167 OG1 THR A 13 14.011 -2.156 0.316 1.00 31.40 O ATOM 168 CG2 THR A 13 13.949 -4.524 0.785 1.00 65.50 C ATOM 0 H THR A 13 13.007 -2.705 -2.115 1.00 54.24 H new ATOM 0 HA THR A 13 11.453 -4.286 -0.177 1.00 21.11 H new ATOM 0 HB THR A 13 12.675 -3.033 1.628 1.00 31.21 H new ATOM 0 HG1 THR A 13 14.714 -2.068 0.993 1.00 31.40 H new ATOM 0 HG21 THR A 13 14.728 -4.396 1.536 1.00 65.50 H new ATOM 0 HG22 THR A 13 13.291 -5.341 1.080 1.00 65.50 H new ATOM 0 HG23 THR A 13 14.407 -4.757 -0.176 1.00 65.50 H new ATOM 176 N CYS A 14 9.867 -2.398 0.077 1.00 21.22 N ATOM 177 CA CYS A 14 8.891 -1.321 0.188 1.00 41.15 C ATOM 178 C CYS A 14 9.107 -0.520 1.468 1.00 24.03 C ATOM 179 O CYS A 14 8.822 -0.997 2.567 1.00 3.44 O ATOM 180 CB CYS A 14 7.470 -1.887 0.161 1.00 61.30 C ATOM 181 SG CYS A 14 6.590 -1.615 -1.411 1.00 24.02 S ATOM 0 H CYS A 14 9.508 -3.319 0.327 1.00 21.22 H new ATOM 0 HA CYS A 14 9.025 -0.654 -0.664 1.00 41.15 H new ATOM 0 HB2 CYS A 14 7.513 -2.958 0.360 1.00 61.30 H new ATOM 0 HB3 CYS A 14 6.895 -1.435 0.970 1.00 61.30 H new ATOM 186 N CYS A 15 9.613 0.700 1.319 1.00 71.35 N ATOM 187 CA CYS A 15 9.868 1.568 2.461 1.00 22.15 C ATOM 188 C CYS A 15 8.813 2.667 2.556 1.00 24.32 C ATOM 189 O CYS A 15 7.940 2.779 1.696 1.00 61.23 O ATOM 190 CB CYS A 15 11.261 2.191 2.354 1.00 4.11 C ATOM 191 SG CYS A 15 12.581 0.999 1.959 1.00 73.23 S ATOM 0 H CYS A 15 9.855 1.110 0.417 1.00 71.35 H new ATOM 0 HA CYS A 15 9.817 0.961 3.365 1.00 22.15 H new ATOM 0 HB2 CYS A 15 11.243 2.965 1.586 1.00 4.11 H new ATOM 0 HB3 CYS A 15 11.501 2.683 3.297 1.00 4.11 H new ATOM 196 N ARG A 16 8.902 3.475 3.607 1.00 32.15 N ATOM 197 CA ARG A 16 7.955 4.564 3.816 1.00 42.05 C ATOM 198 C ARG A 16 8.452 5.849 3.159 1.00 32.20 C ATOM 199 O ARG A 16 9.198 6.618 3.763 1.00 52.40 O ATOM 200 CB ARG A 16 7.733 4.796 5.311 1.00 34.12 C ATOM 201 CG ARG A 16 6.378 5.402 5.638 1.00 14.05 C ATOM 202 CD ARG A 16 6.320 6.874 5.261 1.00 0.02 C ATOM 203 NE ARG A 16 5.227 7.569 5.935 1.00 53.31 N ATOM 204 CZ ARG A 16 5.230 7.864 7.230 1.00 25.12 C ATOM 205 NH1 ARG A 16 6.265 7.526 7.987 1.00 20.43 N ATOM 206 NH2 ARG A 16 4.198 8.499 7.771 1.00 61.45 N ATOM 0 H ARG A 16 9.620 3.396 4.327 1.00 32.15 H new ATOM 0 HA ARG A 16 7.008 4.282 3.355 1.00 42.05 H new ATOM 0 HB2 ARG A 16 7.833 3.846 5.836 1.00 34.12 H new ATOM 0 HB3 ARG A 16 8.516 5.453 5.688 1.00 34.12 H new ATOM 0 HG2 ARG A 16 5.597 4.858 5.106 1.00 14.05 H new ATOM 0 HG3 ARG A 16 6.176 5.290 6.703 1.00 14.05 H new ATOM 0 HD2 ARG A 16 7.266 7.351 5.517 1.00 0.02 H new ATOM 0 HD3 ARG A 16 6.198 6.967 4.182 1.00 0.02 H new ATOM 0 HE ARG A 16 4.416 7.843 5.380 1.00 53.31 H new ATOM 0 HH11 ARG A 16 7.061 7.039 7.575 1.00 20.43 H new ATOM 0 HH12 ARG A 16 6.265 7.753 8.981 1.00 20.43 H new ATOM 0 HH21 ARG A 16 3.400 8.762 7.192 1.00 61.45 H new ATOM 0 HH22 ARG A 16 4.202 8.725 8.766 1.00 61.45 H new ATOM 220 N GLY A 17 8.032 6.073 1.917 1.00 5.54 N ATOM 221 CA GLY A 17 8.445 7.265 1.199 1.00 10.23 C ATOM 222 C GLY A 17 7.777 8.520 1.726 1.00 74.24 C ATOM 223 O GLY A 17 6.930 8.454 2.618 1.00 25.34 O ATOM 0 H GLY A 17 7.414 5.451 1.396 1.00 5.54 H new ATOM 0 HA2 GLY A 17 9.527 7.374 1.274 1.00 10.23 H new ATOM 0 HA3 GLY A 17 8.209 7.148 0.141 1.00 10.23 H new ATOM 227 N LEU A 18 8.157 9.667 1.174 1.00 61.32 N ATOM 228 CA LEU A 18 7.590 10.943 1.594 1.00 12.33 C ATOM 229 C LEU A 18 6.065 10.899 1.562 1.00 24.33 C ATOM 230 O LEU A 18 5.407 11.073 2.588 1.00 21.24 O ATOM 231 CB LEU A 18 8.097 12.071 0.694 1.00 64.34 C ATOM 232 CG LEU A 18 9.461 12.659 1.058 1.00 32.13 C ATOM 233 CD1 LEU A 18 10.095 13.326 -0.152 1.00 4.20 C ATOM 234 CD2 LEU A 18 9.325 13.649 2.206 1.00 53.44 C ATOM 0 H LEU A 18 8.856 9.739 0.434 1.00 61.32 H new ATOM 0 HA LEU A 18 7.909 11.133 2.619 1.00 12.33 H new ATOM 0 HB2 LEU A 18 8.146 11.698 -0.329 1.00 64.34 H new ATOM 0 HB3 LEU A 18 7.362 12.876 0.705 1.00 64.34 H new ATOM 0 HG LEU A 18 10.112 11.846 1.381 1.00 32.13 H new ATOM 0 HD11 LEU A 18 11.065 13.738 0.126 1.00 4.20 H new ATOM 0 HD12 LEU A 18 10.228 12.590 -0.945 1.00 4.20 H new ATOM 0 HD13 LEU A 18 9.448 14.128 -0.506 1.00 4.20 H new ATOM 0 HD21 LEU A 18 10.305 14.058 2.452 1.00 53.44 H new ATOM 0 HD22 LEU A 18 8.658 14.459 1.911 1.00 53.44 H new ATOM 0 HD23 LEU A 18 8.915 13.140 3.078 1.00 53.44 H new ATOM 246 N HIS A 19 5.510 10.662 0.378 1.00 41.20 N ATOM 247 CA HIS A 19 4.063 10.592 0.213 1.00 74.42 C ATOM 248 C HIS A 19 3.455 9.574 1.173 1.00 22.34 C ATOM 249 O HIS A 19 2.365 9.780 1.704 1.00 13.13 O ATOM 250 CB HIS A 19 3.710 10.223 -1.229 1.00 11.53 C ATOM 251 CG HIS A 19 4.157 11.241 -2.233 1.00 72.31 C ATOM 252 ND1 HIS A 19 5.227 11.043 -3.080 1.00 31.41 N ATOM 253 CD2 HIS A 19 3.671 12.470 -2.525 1.00 35.22 C ATOM 254 CE1 HIS A 19 5.381 12.107 -3.848 1.00 34.52 C ATOM 255 NE2 HIS A 19 4.448 12.987 -3.531 1.00 44.13 N ATOM 0 H HIS A 19 6.040 10.515 -0.481 1.00 41.20 H new ATOM 0 HA HIS A 19 3.649 11.574 0.441 1.00 74.42 H new ATOM 0 HB2 HIS A 19 4.164 9.262 -1.471 1.00 11.53 H new ATOM 0 HB3 HIS A 19 2.630 10.095 -1.309 1.00 11.53 H new ATOM 0 HD2 HIS A 19 2.828 12.954 -2.054 1.00 35.22 H new ATOM 0 HE1 HIS A 19 6.140 12.235 -4.606 1.00 34.52 H new ATOM 0 HE2 HIS A 19 4.325 13.902 -3.964 1.00 44.13 H new ATOM 263 N GLY A 20 4.169 8.473 1.391 1.00 10.24 N ATOM 264 CA GLY A 20 3.684 7.439 2.287 1.00 53.51 C ATOM 265 C GLY A 20 4.360 6.104 2.051 1.00 23.31 C ATOM 266 O GLY A 20 4.848 5.473 2.989 1.00 3.03 O ATOM 0 H GLY A 20 5.074 8.279 0.963 1.00 10.24 H new ATOM 0 HA2 GLY A 20 3.850 7.749 3.319 1.00 53.51 H new ATOM 0 HA3 GLY A 20 2.608 7.326 2.157 1.00 53.51 H new ATOM 270 N TYR A 21 4.389 5.670 0.796 1.00 54.21 N ATOM 271 CA TYR A 21 5.007 4.398 0.440 1.00 13.43 C ATOM 272 C TYR A 21 5.971 4.569 -0.730 1.00 14.51 C ATOM 273 O TYR A 21 5.868 5.524 -1.499 1.00 2.20 O ATOM 274 CB TYR A 21 3.934 3.368 0.085 1.00 32.42 C ATOM 275 CG TYR A 21 2.998 3.049 1.229 1.00 11.22 C ATOM 276 CD1 TYR A 21 1.744 3.642 1.312 1.00 0.33 C ATOM 277 CD2 TYR A 21 3.367 2.156 2.227 1.00 4.23 C ATOM 278 CE1 TYR A 21 0.886 3.355 2.356 1.00 53.10 C ATOM 279 CE2 TYR A 21 2.515 1.862 3.274 1.00 61.12 C ATOM 280 CZ TYR A 21 1.276 2.464 3.334 1.00 74.11 C ATOM 281 OH TYR A 21 0.424 2.174 4.376 1.00 42.45 O ATOM 0 H TYR A 21 3.991 6.181 0.008 1.00 54.21 H new ATOM 0 HA TYR A 21 5.571 4.043 1.303 1.00 13.43 H new ATOM 0 HB2 TYR A 21 3.351 3.739 -0.758 1.00 32.42 H new ATOM 0 HB3 TYR A 21 4.419 2.449 -0.243 1.00 32.42 H new ATOM 0 HD1 TYR A 21 1.435 4.339 0.547 1.00 0.33 H new ATOM 0 HD2 TYR A 21 4.337 1.683 2.184 1.00 4.23 H new ATOM 0 HE1 TYR A 21 -0.085 3.826 2.406 1.00 53.10 H new ATOM 0 HE2 TYR A 21 2.818 1.165 4.041 1.00 61.12 H new ATOM 0 HH TYR A 21 0.850 1.528 4.977 1.00 42.45 H new ATOM 291 N GLY A 22 6.908 3.635 -0.858 1.00 32.12 N ATOM 292 CA GLY A 22 7.877 3.699 -1.936 1.00 71.11 C ATOM 293 C GLY A 22 8.999 2.694 -1.767 1.00 42.04 C ATOM 294 O GLY A 22 9.604 2.601 -0.699 1.00 32.33 O ATOM 0 H GLY A 22 7.013 2.835 -0.234 1.00 32.12 H new ATOM 0 HA2 GLY A 22 7.372 3.519 -2.885 1.00 71.11 H new ATOM 0 HA3 GLY A 22 8.297 4.704 -1.984 1.00 71.11 H new ATOM 298 N CYS A 23 9.278 1.938 -2.824 1.00 43.20 N ATOM 299 CA CYS A 23 10.334 0.933 -2.789 1.00 13.24 C ATOM 300 C CYS A 23 11.711 1.590 -2.807 1.00 21.15 C ATOM 301 O CYS A 23 12.020 2.386 -3.694 1.00 22.22 O ATOM 302 CB CYS A 23 10.197 -0.022 -3.976 1.00 32.54 C ATOM 303 SG CYS A 23 9.296 -1.559 -3.593 1.00 23.11 S ATOM 0 H CYS A 23 8.787 2.002 -3.716 1.00 43.20 H new ATOM 0 HA CYS A 23 10.233 0.368 -1.863 1.00 13.24 H new ATOM 0 HB2 CYS A 23 9.684 0.495 -4.787 1.00 32.54 H new ATOM 0 HB3 CYS A 23 11.192 -0.278 -4.340 1.00 32.54 H new ATOM 308 N CYS A 24 12.535 1.251 -1.821 1.00 31.33 N ATOM 309 CA CYS A 24 13.879 1.806 -1.722 1.00 2.24 C ATOM 310 C CYS A 24 14.735 1.374 -2.909 1.00 1.41 C ATOM 311 O CYS A 24 15.364 2.203 -3.566 1.00 45.35 O ATOM 312 CB CYS A 24 14.541 1.365 -0.415 1.00 32.14 C ATOM 313 SG CYS A 24 13.970 2.280 1.054 1.00 72.53 S ATOM 0 H CYS A 24 12.295 0.594 -1.079 1.00 31.33 H new ATOM 0 HA CYS A 24 13.797 2.893 -1.732 1.00 2.24 H new ATOM 0 HB2 CYS A 24 14.351 0.302 -0.264 1.00 32.14 H new ATOM 0 HB3 CYS A 24 15.620 1.486 -0.508 1.00 32.14 H new TER 318 CYS A 24