USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 145 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+ 157:sc= 0.202 (180deg=0.0268) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0275 X(o=-0.028,f=-0.028) USER MOD Single : A 18 SER OG : rot 180:sc=-0.00676 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.617 0.909 -0.695 1.00 41.01 N ATOM 2 CA CYS A 1 3.216 0.056 -1.808 1.00 3.53 C ATOM 3 C CYS A 1 4.118 -1.171 -1.905 1.00 33.04 C ATOM 4 O CYS A 1 4.567 -1.540 -2.990 1.00 3.33 O ATOM 5 CB CYS A 1 3.261 0.841 -3.121 1.00 24.25 C ATOM 6 SG CYS A 1 1.809 1.903 -3.402 1.00 75.04 S ATOM 0 H1 CYS A 1 3.283 1.879 -0.864 1.00 41.01 H new ATOM 0 H2 CYS A 1 3.200 0.548 0.187 1.00 41.01 H new ATOM 0 H3 CYS A 1 4.654 0.909 -0.613 1.00 41.01 H new ATOM 0 HA CYS A 1 2.195 -0.279 -1.627 1.00 3.53 H new ATOM 0 HB2 CYS A 1 4.158 1.460 -3.131 1.00 24.25 H new ATOM 0 HB3 CYS A 1 3.349 0.138 -3.949 1.00 24.25 H new ATOM 11 N ASP A 2 4.377 -1.799 -0.763 1.00 72.11 N ATOM 12 CA ASP A 2 5.223 -2.986 -0.718 1.00 41.15 C ATOM 13 C ASP A 2 4.824 -3.894 0.440 1.00 23.52 C ATOM 14 O ASP A 2 3.952 -3.553 1.238 1.00 55.43 O ATOM 15 CB ASP A 2 6.693 -2.585 -0.586 1.00 62.42 C ATOM 16 CG ASP A 2 7.195 -1.817 -1.793 1.00 12.11 C ATOM 17 OD1 ASP A 2 7.642 -0.664 -1.619 1.00 13.44 O ATOM 18 OD2 ASP A 2 7.141 -2.369 -2.912 1.00 3.05 O ATOM 0 H ASP A 2 4.013 -1.506 0.144 1.00 72.11 H new ATOM 0 HA ASP A 2 5.087 -3.535 -1.650 1.00 41.15 H new ATOM 0 HB2 ASP A 2 6.821 -1.975 0.308 1.00 62.42 H new ATOM 0 HB3 ASP A 2 7.300 -3.480 -0.451 1.00 62.42 H new ATOM 23 N MET A 3 5.469 -5.054 0.526 1.00 51.53 N ATOM 24 CA MET A 3 5.181 -6.011 1.587 1.00 21.22 C ATOM 25 C MET A 3 5.640 -5.477 2.940 1.00 20.13 C ATOM 26 O MET A 3 4.947 -5.632 3.945 1.00 25.25 O ATOM 27 CB MET A 3 5.864 -7.349 1.295 1.00 11.25 C ATOM 28 CG MET A 3 5.074 -8.241 0.352 1.00 61.22 C ATOM 29 SD MET A 3 5.390 -9.995 0.627 1.00 41.11 S ATOM 30 CE MET A 3 5.080 -10.655 -1.009 1.00 23.51 C ATOM 0 H MET A 3 6.194 -5.353 -0.126 1.00 51.53 H new ATOM 0 HA MET A 3 4.102 -6.162 1.623 1.00 21.22 H new ATOM 0 HB2 MET A 3 6.847 -7.159 0.864 1.00 11.25 H new ATOM 0 HB3 MET A 3 6.024 -7.879 2.234 1.00 11.25 H new ATOM 0 HG2 MET A 3 4.009 -8.044 0.478 1.00 61.22 H new ATOM 0 HG3 MET A 3 5.326 -7.988 -0.678 1.00 61.22 H new ATOM 0 HE1 MET A 3 5.235 -11.734 -1.001 1.00 23.51 H new ATOM 0 HE2 MET A 3 4.052 -10.438 -1.300 1.00 23.51 H new ATOM 0 HE3 MET A 3 5.764 -10.196 -1.722 1.00 23.51 H new ATOM 40 N GLU A 4 6.811 -4.849 2.957 1.00 3.42 N ATOM 41 CA GLU A 4 7.362 -4.293 4.188 1.00 32.30 C ATOM 42 C GLU A 4 6.482 -3.164 4.717 1.00 50.05 C ATOM 43 O GLU A 4 6.117 -3.145 5.892 1.00 55.30 O ATOM 44 CB GLU A 4 8.783 -3.779 3.951 1.00 41.23 C ATOM 45 CG GLU A 4 9.836 -4.875 3.953 1.00 15.23 C ATOM 46 CD GLU A 4 10.021 -5.502 5.321 1.00 22.03 C ATOM 47 OE1 GLU A 4 9.618 -4.872 6.322 1.00 72.34 O ATOM 48 OE2 GLU A 4 10.570 -6.622 5.392 1.00 54.51 O ATOM 0 H GLU A 4 7.397 -4.712 2.133 1.00 3.42 H new ATOM 0 HA GLU A 4 7.391 -5.087 4.934 1.00 32.30 H new ATOM 0 HB2 GLU A 4 8.816 -3.257 2.995 1.00 41.23 H new ATOM 0 HB3 GLU A 4 9.029 -3.049 4.722 1.00 41.23 H new ATOM 0 HG2 GLU A 4 9.552 -5.648 3.238 1.00 15.23 H new ATOM 0 HG3 GLU A 4 10.786 -4.462 3.615 1.00 15.23 H new ATOM 55 N VAL A 5 6.146 -2.224 3.839 1.00 11.53 N ATOM 56 CA VAL A 5 5.309 -1.091 4.216 1.00 11.30 C ATOM 57 C VAL A 5 4.133 -0.934 3.258 1.00 0.34 C ATOM 58 O VAL A 5 4.287 -1.061 2.044 1.00 41.22 O ATOM 59 CB VAL A 5 6.116 0.221 4.239 1.00 25.32 C ATOM 60 CG1 VAL A 5 6.721 0.500 2.872 1.00 54.24 C ATOM 61 CG2 VAL A 5 5.239 1.378 4.690 1.00 12.42 C ATOM 0 H VAL A 5 6.440 -2.225 2.862 1.00 11.53 H new ATOM 0 HA VAL A 5 4.933 -1.295 5.219 1.00 11.30 H new ATOM 0 HB VAL A 5 6.931 0.113 4.955 1.00 25.32 H new ATOM 0 HG11 VAL A 5 7.287 1.431 2.908 1.00 54.24 H new ATOM 0 HG12 VAL A 5 7.385 -0.318 2.594 1.00 54.24 H new ATOM 0 HG13 VAL A 5 5.925 0.588 2.133 1.00 54.24 H new ATOM 0 HG21 VAL A 5 5.826 2.297 4.700 1.00 12.42 H new ATOM 0 HG22 VAL A 5 4.402 1.490 4.001 1.00 12.42 H new ATOM 0 HG23 VAL A 5 4.860 1.178 5.692 1.00 12.42 H new ATOM 71 N SER A 6 2.958 -0.656 3.814 1.00 73.13 N ATOM 72 CA SER A 6 1.754 -0.485 3.009 1.00 13.31 C ATOM 73 C SER A 6 0.963 0.737 3.468 1.00 43.12 C ATOM 74 O SER A 6 1.277 1.346 4.491 1.00 44.43 O ATOM 75 CB SER A 6 0.876 -1.735 3.093 1.00 21.05 C ATOM 76 OG SER A 6 0.074 -1.874 1.934 1.00 62.45 O ATOM 0 H SER A 6 2.814 -0.544 4.818 1.00 73.13 H new ATOM 0 HA SER A 6 2.058 -0.332 1.973 1.00 13.31 H new ATOM 0 HB2 SER A 6 1.505 -2.617 3.212 1.00 21.05 H new ATOM 0 HB3 SER A 6 0.239 -1.677 3.975 1.00 21.05 H new ATOM 0 HG SER A 6 -0.476 -2.681 2.012 1.00 62.45 H new ATOM 82 N CYS A 7 -0.065 1.090 2.703 1.00 23.13 N ATOM 83 CA CYS A 7 -0.901 2.239 3.028 1.00 35.45 C ATOM 84 C CYS A 7 -2.380 1.901 2.856 1.00 23.14 C ATOM 85 O CYS A 7 -3.035 2.336 1.909 1.00 33.43 O ATOM 86 CB CYS A 7 -0.533 3.431 2.144 1.00 52.13 C ATOM 87 SG CYS A 7 0.672 4.571 2.896 1.00 1.12 S ATOM 0 H CYS A 7 -0.339 0.596 1.853 1.00 23.13 H new ATOM 0 HA CYS A 7 -0.725 2.502 4.071 1.00 35.45 H new ATOM 0 HB2 CYS A 7 -0.127 3.060 1.203 1.00 52.13 H new ATOM 0 HB3 CYS A 7 -1.440 3.985 1.904 1.00 52.13 H new ATOM 92 N PRO A 8 -2.918 1.107 3.794 1.00 71.11 N ATOM 93 CA PRO A 8 -4.324 0.694 3.769 1.00 73.31 C ATOM 94 C PRO A 8 -5.274 1.850 4.063 1.00 3.14 C ATOM 95 O PRO A 8 -6.387 1.901 3.540 1.00 63.33 O ATOM 96 CB PRO A 8 -4.404 -0.359 4.877 1.00 74.30 C ATOM 97 CG PRO A 8 -3.294 -0.015 5.808 1.00 44.31 C ATOM 98 CD PRO A 8 -2.196 0.552 4.951 1.00 63.12 C ATOM 0 HA PRO A 8 -4.622 0.324 2.788 1.00 73.31 H new ATOM 0 HB2 PRO A 8 -5.369 -0.328 5.383 1.00 74.30 H new ATOM 0 HB3 PRO A 8 -4.286 -1.366 4.476 1.00 74.30 H new ATOM 0 HG2 PRO A 8 -3.621 0.710 6.554 1.00 44.31 H new ATOM 0 HG3 PRO A 8 -2.951 -0.897 6.349 1.00 44.31 H new ATOM 0 HD2 PRO A 8 -1.631 1.321 5.478 1.00 63.12 H new ATOM 0 HD3 PRO A 8 -1.484 -0.216 4.650 1.00 63.12 H new ATOM 106 N ASP A 9 -4.827 2.777 4.904 1.00 63.15 N ATOM 107 CA ASP A 9 -5.636 3.934 5.266 1.00 14.34 C ATOM 108 C ASP A 9 -6.156 4.646 4.021 1.00 32.21 C ATOM 109 O ASP A 9 -7.234 5.240 4.037 1.00 24.53 O ATOM 110 CB ASP A 9 -4.821 4.906 6.121 1.00 32.02 C ATOM 111 CG ASP A 9 -4.381 4.292 7.435 1.00 20.25 C ATOM 112 OD1 ASP A 9 -5.258 3.856 8.211 1.00 52.53 O ATOM 113 OD2 ASP A 9 -3.159 4.246 7.688 1.00 31.45 O ATOM 0 H ASP A 9 -3.909 2.749 5.347 1.00 63.15 H new ATOM 0 HA ASP A 9 -6.490 3.581 5.844 1.00 14.34 H new ATOM 0 HB2 ASP A 9 -3.943 5.229 5.562 1.00 32.02 H new ATOM 0 HB3 ASP A 9 -5.417 5.797 6.321 1.00 32.02 H new ATOM 118 N GLY A 10 -5.382 4.582 2.942 1.00 4.13 N ATOM 119 CA GLY A 10 -5.780 5.225 1.704 1.00 40.41 C ATOM 120 C GLY A 10 -4.923 6.431 1.375 1.00 5.31 C ATOM 121 O GLY A 10 -5.428 7.453 0.909 1.00 31.31 O ATOM 0 H GLY A 10 -4.486 4.096 2.903 1.00 4.13 H new ATOM 0 HA2 GLY A 10 -5.717 4.505 0.888 1.00 40.41 H new ATOM 0 HA3 GLY A 10 -6.823 5.533 1.777 1.00 40.41 H new ATOM 125 N TYR A 11 -3.622 6.315 1.619 1.00 31.32 N ATOM 126 CA TYR A 11 -2.693 7.406 1.350 1.00 70.43 C ATOM 127 C TYR A 11 -2.094 7.279 -0.048 1.00 34.12 C ATOM 128 O TYR A 11 -2.271 6.264 -0.723 1.00 3.01 O ATOM 129 CB TYR A 11 -1.577 7.423 2.395 1.00 24.42 C ATOM 130 CG TYR A 11 -1.869 8.317 3.579 1.00 70.21 C ATOM 131 CD1 TYR A 11 -0.964 9.293 3.977 1.00 50.31 C ATOM 132 CD2 TYR A 11 -3.049 8.185 4.300 1.00 73.13 C ATOM 133 CE1 TYR A 11 -1.226 10.112 5.058 1.00 14.21 C ATOM 134 CE2 TYR A 11 -3.321 9.000 5.381 1.00 3.32 C ATOM 135 CZ TYR A 11 -2.406 9.962 5.757 1.00 53.23 C ATOM 136 OH TYR A 11 -2.672 10.776 6.834 1.00 33.53 O ATOM 0 H TYR A 11 -3.187 5.476 2.003 1.00 31.32 H new ATOM 0 HA TYR A 11 -3.247 8.343 1.405 1.00 70.43 H new ATOM 0 HB2 TYR A 11 -1.409 6.407 2.751 1.00 24.42 H new ATOM 0 HB3 TYR A 11 -0.652 7.752 1.921 1.00 24.42 H new ATOM 0 HD1 TYR A 11 -0.040 9.413 3.432 1.00 50.31 H new ATOM 0 HD2 TYR A 11 -3.766 7.432 4.010 1.00 73.13 H new ATOM 0 HE1 TYR A 11 -0.511 10.865 5.354 1.00 14.21 H new ATOM 0 HE2 TYR A 11 -4.245 8.885 5.929 1.00 3.32 H new ATOM 0 HH TYR A 11 -3.544 10.541 7.214 1.00 33.53 H new ATOM 146 N THR A 12 -1.384 8.318 -0.477 1.00 30.42 N ATOM 147 CA THR A 12 -0.759 8.325 -1.793 1.00 61.33 C ATOM 148 C THR A 12 0.653 7.752 -1.735 1.00 14.22 C ATOM 149 O THR A 12 1.409 8.031 -0.804 1.00 12.22 O ATOM 150 CB THR A 12 -0.700 9.748 -2.379 1.00 45.03 C ATOM 151 OG1 THR A 12 -1.962 10.402 -2.208 1.00 20.45 O ATOM 152 CG2 THR A 12 -0.339 9.710 -3.857 1.00 11.33 C ATOM 0 H THR A 12 -1.228 9.166 0.069 1.00 30.42 H new ATOM 0 HA THR A 12 -1.375 7.699 -2.439 1.00 61.33 H new ATOM 0 HB THR A 12 0.071 10.304 -1.846 1.00 45.03 H new ATOM 0 HG1 THR A 12 -1.915 11.307 -2.582 1.00 20.45 H new ATOM 0 HG21 THR A 12 -0.303 10.726 -4.249 1.00 11.33 H new ATOM 0 HG22 THR A 12 0.636 9.239 -3.981 1.00 11.33 H new ATOM 0 HG23 THR A 12 -1.091 9.138 -4.401 1.00 11.33 H new ATOM 160 N CYS A 13 1.003 6.950 -2.735 1.00 12.41 N ATOM 161 CA CYS A 13 2.324 6.338 -2.798 1.00 3.10 C ATOM 162 C CYS A 13 3.305 7.236 -3.546 1.00 51.53 C ATOM 163 O CYS A 13 3.083 7.586 -4.706 1.00 62.21 O ATOM 164 CB CYS A 13 2.244 4.972 -3.481 1.00 61.44 C ATOM 165 SG CYS A 13 2.034 3.576 -2.330 1.00 32.40 S ATOM 0 H CYS A 13 0.389 6.709 -3.513 1.00 12.41 H new ATOM 0 HA CYS A 13 2.685 6.206 -1.778 1.00 3.10 H new ATOM 0 HB2 CYS A 13 1.411 4.978 -4.184 1.00 61.44 H new ATOM 0 HB3 CYS A 13 3.152 4.815 -4.063 1.00 61.44 H new ATOM 170 N CYS A 14 4.390 7.607 -2.875 1.00 30.03 N ATOM 171 CA CYS A 14 5.405 8.464 -3.474 1.00 43.51 C ATOM 172 C CYS A 14 6.770 7.782 -3.461 1.00 42.22 C ATOM 173 O CYS A 14 6.907 6.655 -2.986 1.00 65.33 O ATOM 174 CB CYS A 14 5.482 9.798 -2.727 1.00 62.35 C ATOM 175 SG CYS A 14 3.864 10.581 -2.436 1.00 14.02 S ATOM 0 H CYS A 14 4.589 7.327 -1.915 1.00 30.03 H new ATOM 0 HA CYS A 14 5.122 8.651 -4.510 1.00 43.51 H new ATOM 0 HB2 CYS A 14 5.974 9.637 -1.768 1.00 62.35 H new ATOM 0 HB3 CYS A 14 6.109 10.485 -3.295 1.00 62.35 H new ATOM 180 N ARG A 15 7.776 8.474 -3.986 1.00 3.13 N ATOM 181 CA ARG A 15 9.130 7.935 -4.036 1.00 1.24 C ATOM 182 C ARG A 15 10.080 8.773 -3.185 1.00 23.33 C ATOM 183 O ARG A 15 9.939 9.993 -3.095 1.00 53.01 O ATOM 184 CB ARG A 15 9.630 7.888 -5.481 1.00 30.54 C ATOM 185 CG ARG A 15 9.223 6.626 -6.224 1.00 63.04 C ATOM 186 CD ARG A 15 7.808 6.733 -6.771 1.00 2.12 C ATOM 187 NE ARG A 15 7.730 7.637 -7.915 1.00 43.30 N ATOM 188 CZ ARG A 15 6.589 7.989 -8.497 1.00 64.25 C ATOM 189 NH1 ARG A 15 5.437 7.515 -8.045 1.00 53.01 N ATOM 190 NH2 ARG A 15 6.600 8.817 -9.535 1.00 20.54 N ATOM 0 H ARG A 15 7.679 9.409 -4.383 1.00 3.13 H new ATOM 0 HA ARG A 15 9.106 6.922 -3.634 1.00 1.24 H new ATOM 0 HB2 ARG A 15 9.246 8.756 -6.018 1.00 30.54 H new ATOM 0 HB3 ARG A 15 10.717 7.967 -5.483 1.00 30.54 H new ATOM 0 HG2 ARG A 15 9.918 6.445 -7.044 1.00 63.04 H new ATOM 0 HG3 ARG A 15 9.291 5.770 -5.553 1.00 63.04 H new ATOM 0 HD2 ARG A 15 7.458 5.744 -7.066 1.00 2.12 H new ATOM 0 HD3 ARG A 15 7.141 7.086 -5.984 1.00 2.12 H new ATOM 0 HE ARG A 15 8.599 8.019 -8.288 1.00 43.30 H new ATOM 0 HH11 ARG A 15 5.425 6.878 -7.248 1.00 53.01 H new ATOM 0 HH12 ARG A 15 4.562 7.787 -8.494 1.00 53.01 H new ATOM 0 HH21 ARG A 15 7.485 9.183 -9.886 1.00 20.54 H new ATOM 0 HH22 ARG A 15 5.723 9.087 -9.981 1.00 20.54 H new ATOM 204 N LEU A 16 11.048 8.110 -2.561 1.00 70.33 N ATOM 205 CA LEU A 16 12.022 8.792 -1.717 1.00 0.43 C ATOM 206 C LEU A 16 13.413 8.745 -2.341 1.00 73.54 C ATOM 207 O LEU A 16 13.885 7.683 -2.747 1.00 34.33 O ATOM 208 CB LEU A 16 12.053 8.158 -0.325 1.00 63.02 C ATOM 209 CG LEU A 16 10.721 8.118 0.424 1.00 21.42 C ATOM 210 CD1 LEU A 16 10.846 7.284 1.690 1.00 12.53 C ATOM 211 CD2 LEU A 16 10.252 9.527 0.755 1.00 4.11 C ATOM 0 H LEU A 16 11.179 7.100 -2.624 1.00 70.33 H new ATOM 0 HA LEU A 16 11.720 9.836 -1.628 1.00 0.43 H new ATOM 0 HB2 LEU A 16 12.424 7.138 -0.421 1.00 63.02 H new ATOM 0 HB3 LEU A 16 12.774 8.703 0.285 1.00 63.02 H new ATOM 0 HG LEU A 16 9.977 7.652 -0.222 1.00 21.42 H new ATOM 0 HD11 LEU A 16 9.888 7.267 2.210 1.00 12.53 H new ATOM 0 HD12 LEU A 16 11.135 6.266 1.428 1.00 12.53 H new ATOM 0 HD13 LEU A 16 11.604 7.721 2.340 1.00 12.53 H new ATOM 0 HD21 LEU A 16 9.302 9.479 1.288 1.00 4.11 H new ATOM 0 HD22 LEU A 16 10.995 10.020 1.382 1.00 4.11 H new ATOM 0 HD23 LEU A 16 10.122 10.093 -0.167 1.00 4.11 H new ATOM 223 N GLN A 17 14.064 9.901 -2.413 1.00 53.12 N ATOM 224 CA GLN A 17 15.401 9.990 -2.987 1.00 62.10 C ATOM 225 C GLN A 17 16.356 9.024 -2.294 1.00 22.32 C ATOM 226 O GLN A 17 17.231 8.436 -2.930 1.00 50.43 O ATOM 227 CB GLN A 17 15.933 11.420 -2.875 1.00 62.30 C ATOM 228 CG GLN A 17 17.088 11.715 -3.819 1.00 32.13 C ATOM 229 CD GLN A 17 16.642 11.854 -5.261 1.00 31.30 C ATOM 230 OE1 GLN A 17 15.805 12.696 -5.586 1.00 11.53 O ATOM 231 NE2 GLN A 17 17.200 11.025 -6.136 1.00 1.31 N ATOM 0 H GLN A 17 13.687 10.789 -2.081 1.00 53.12 H new ATOM 0 HA GLN A 17 15.336 9.716 -4.040 1.00 62.10 H new ATOM 0 HB2 GLN A 17 15.121 12.118 -3.079 1.00 62.30 H new ATOM 0 HB3 GLN A 17 16.258 11.599 -1.850 1.00 62.30 H new ATOM 0 HG2 GLN A 17 17.583 12.634 -3.505 1.00 32.13 H new ATOM 0 HG3 GLN A 17 17.825 10.915 -3.746 1.00 32.13 H new ATOM 0 HE21 GLN A 17 17.890 10.342 -5.823 1.00 1.31 H new ATOM 0 HE22 GLN A 17 16.939 11.071 -7.121 1.00 1.31 H new ATOM 240 N SER A 18 16.182 8.864 -0.986 1.00 5.02 N ATOM 241 CA SER A 18 17.032 7.972 -0.205 1.00 53.11 C ATOM 242 C SER A 18 17.079 6.581 -0.831 1.00 11.43 C ATOM 243 O SER A 18 18.111 5.912 -0.807 1.00 1.31 O ATOM 244 CB SER A 18 16.522 7.879 1.235 1.00 45.04 C ATOM 245 OG SER A 18 15.461 6.946 1.341 1.00 63.12 O ATOM 0 H SER A 18 15.460 9.340 -0.445 1.00 5.02 H new ATOM 0 HA SER A 18 18.041 8.383 -0.200 1.00 53.11 H new ATOM 0 HB2 SER A 18 17.338 7.583 1.895 1.00 45.04 H new ATOM 0 HB3 SER A 18 16.183 8.860 1.568 1.00 45.04 H new ATOM 0 HG SER A 18 15.154 6.904 2.271 1.00 63.12 H new ATOM 251 N GLY A 19 15.952 6.153 -1.391 1.00 32.52 N ATOM 252 CA GLY A 19 15.885 4.844 -2.015 1.00 54.21 C ATOM 253 C GLY A 19 14.853 3.944 -1.365 1.00 73.01 C ATOM 254 O GLY A 19 15.099 2.756 -1.156 1.00 53.52 O ATOM 0 H GLY A 19 15.085 6.689 -1.424 1.00 32.52 H new ATOM 0 HA2 GLY A 19 15.646 4.961 -3.072 1.00 54.21 H new ATOM 0 HA3 GLY A 19 16.864 4.368 -1.960 1.00 54.21 H new ATOM 258 N ALA A 20 13.694 4.511 -1.043 1.00 64.50 N ATOM 259 CA ALA A 20 12.622 3.751 -0.413 1.00 75.02 C ATOM 260 C ALA A 20 11.256 4.215 -0.909 1.00 62.22 C ATOM 261 O ALA A 20 11.154 5.190 -1.653 1.00 43.40 O ATOM 262 CB ALA A 20 12.705 3.875 1.101 1.00 44.31 C ATOM 0 H ALA A 20 13.474 5.493 -1.208 1.00 64.50 H new ATOM 0 HA ALA A 20 12.744 2.703 -0.688 1.00 75.02 H new ATOM 0 HB1 ALA A 20 11.898 3.302 1.558 1.00 44.31 H new ATOM 0 HB2 ALA A 20 13.664 3.489 1.446 1.00 44.31 H new ATOM 0 HB3 ALA A 20 12.612 4.923 1.386 1.00 44.31 H new ATOM 268 N TRP A 21 10.210 3.510 -0.494 1.00 24.34 N ATOM 269 CA TRP A 21 8.851 3.850 -0.897 1.00 34.41 C ATOM 270 C TRP A 21 8.049 4.381 0.286 1.00 35.40 C ATOM 271 O TRP A 21 7.733 3.640 1.217 1.00 51.35 O ATOM 272 CB TRP A 21 8.153 2.626 -1.494 1.00 50.41 C ATOM 273 CG TRP A 21 8.399 2.461 -2.963 1.00 73.33 C ATOM 274 CD1 TRP A 21 9.479 1.868 -3.552 1.00 3.22 C ATOM 275 CD2 TRP A 21 7.547 2.895 -4.029 1.00 33.21 C ATOM 276 NE1 TRP A 21 9.350 1.908 -4.919 1.00 63.23 N ATOM 277 CE2 TRP A 21 8.173 2.532 -5.237 1.00 71.53 C ATOM 278 CE3 TRP A 21 6.315 3.553 -4.080 1.00 70.20 C ATOM 279 CZ2 TRP A 21 7.608 2.806 -6.480 1.00 3.51 C ATOM 280 CZ3 TRP A 21 5.756 3.825 -5.314 1.00 41.21 C ATOM 281 CH2 TRP A 21 6.402 3.452 -6.500 1.00 72.13 C ATOM 0 H TRP A 21 10.277 2.699 0.121 1.00 24.34 H new ATOM 0 HA TRP A 21 8.908 4.632 -1.654 1.00 34.41 H new ATOM 0 HB2 TRP A 21 8.494 1.732 -0.973 1.00 50.41 H new ATOM 0 HB3 TRP A 21 7.080 2.707 -1.319 1.00 50.41 H new ATOM 0 HD1 TRP A 21 10.312 1.432 -3.021 1.00 3.22 H new ATOM 0 HE1 TRP A 21 10.022 1.534 -5.589 1.00 63.23 H new ATOM 0 HE3 TRP A 21 5.809 3.844 -3.171 1.00 70.20 H new ATOM 0 HZ2 TRP A 21 8.104 2.519 -7.395 1.00 3.51 H new ATOM 0 HZ3 TRP A 21 4.805 4.334 -5.365 1.00 41.21 H new ATOM 0 HH2 TRP A 21 5.939 3.679 -7.449 1.00 72.13 H new ATOM 292 N GLY A 22 7.721 5.669 0.244 1.00 62.35 N ATOM 293 CA GLY A 22 6.958 6.276 1.318 1.00 3.13 C ATOM 294 C GLY A 22 5.570 6.696 0.878 1.00 32.24 C ATOM 295 O GLY A 22 5.196 6.515 -0.281 1.00 24.30 O ATOM 0 H GLY A 22 7.970 6.303 -0.515 1.00 62.35 H new ATOM 0 HA2 GLY A 22 6.876 5.570 2.145 1.00 3.13 H new ATOM 0 HA3 GLY A 22 7.495 7.146 1.694 1.00 3.13 H new ATOM 299 N CYS A 23 4.801 7.257 1.806 1.00 44.01 N ATOM 300 CA CYS A 23 3.445 7.702 1.509 1.00 21.04 C ATOM 301 C CYS A 23 3.300 9.202 1.748 1.00 4.21 C ATOM 302 O CYS A 23 4.057 9.796 2.517 1.00 65.32 O ATOM 303 CB CYS A 23 2.436 6.938 2.369 1.00 70.02 C ATOM 304 SG CYS A 23 1.459 5.705 1.450 1.00 44.02 S ATOM 0 H CYS A 23 5.094 7.414 2.770 1.00 44.01 H new ATOM 0 HA CYS A 23 3.245 7.498 0.457 1.00 21.04 H new ATOM 0 HB2 CYS A 23 2.969 6.435 3.176 1.00 70.02 H new ATOM 0 HB3 CYS A 23 1.756 7.652 2.833 1.00 70.02 H new ATOM 309 N CYS A 24 2.323 9.810 1.084 1.00 32.30 N ATOM 310 CA CYS A 24 2.077 11.240 1.223 1.00 45.15 C ATOM 311 C CYS A 24 0.599 11.516 1.482 1.00 61.24 C ATOM 312 O CYS A 24 -0.268 10.755 1.053 1.00 54.05 O ATOM 313 CB CYS A 24 2.533 11.981 -0.036 1.00 52.12 C ATOM 314 SG CYS A 24 4.198 11.517 -0.611 1.00 20.02 S ATOM 0 H CYS A 24 1.688 9.334 0.443 1.00 32.30 H new ATOM 0 HA CYS A 24 2.650 11.601 2.077 1.00 45.15 H new ATOM 0 HB2 CYS A 24 1.818 11.790 -0.836 1.00 52.12 H new ATOM 0 HB3 CYS A 24 2.514 13.053 0.159 1.00 52.12 H new TER 319 CYS A 24