USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 133 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 5 HIS : no HD1:sc= -0.0153 X(o=-0.015,f=-0.41) USER MOD Single : A 8 TYR OH : rot 15:sc= 0.667 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 3:sc= 0.937 USER MOD ----------------------------------------------------------------- ATOM 36 N CYS A 3 -2.414 -5.834 3.411 1.00 0.00 N ATOM 37 CA CYS A 3 -2.148 -4.419 3.212 1.00 0.00 C ATOM 38 C CYS A 3 -3.470 -3.647 3.258 1.00 0.00 C ATOM 39 O CYS A 3 -4.430 -4.079 2.621 1.00 0.00 O ATOM 40 CB CYS A 3 -1.472 -4.229 1.854 1.00 0.00 C ATOM 41 SG CYS A 3 -1.238 -2.493 1.406 1.00 0.00 S ATOM 0 HA CYS A 3 -1.491 -4.044 3.997 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.503 -4.727 1.866 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.072 -4.717 1.086 1.00 0.00 H new ATOM 46 N PRO A 4 -3.550 -2.515 3.980 1.00 0.00 N ATOM 47 CA PRO A 4 -4.761 -1.713 4.053 1.00 0.00 C ATOM 48 C PRO A 4 -4.999 -0.950 2.745 1.00 0.00 C ATOM 49 O PRO A 4 -4.085 -0.749 1.947 1.00 0.00 O ATOM 50 CB PRO A 4 -4.552 -0.771 5.239 1.00 0.00 C ATOM 51 CG PRO A 4 -3.039 -0.563 5.238 1.00 0.00 C ATOM 52 CD PRO A 4 -2.505 -1.928 4.804 1.00 0.00 C ATOM 0 HA PRO A 4 -5.650 -2.327 4.193 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.090 0.168 5.110 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.900 -1.212 6.173 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.740 0.226 4.547 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.670 -0.280 6.224 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.576 -1.825 4.243 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.288 -2.556 5.668 1.00 0.00 H new ATOM 60 N HIS A 5 -6.255 -0.541 2.536 1.00 0.00 N ATOM 61 CA HIS A 5 -6.753 0.016 1.285 1.00 0.00 C ATOM 62 C HIS A 5 -6.020 1.291 0.861 1.00 0.00 C ATOM 63 O HIS A 5 -5.677 1.428 -0.312 1.00 0.00 O ATOM 64 CB HIS A 5 -8.258 0.271 1.428 1.00 0.00 C ATOM 65 CG HIS A 5 -8.917 0.789 0.176 1.00 0.00 C ATOM 66 ND1 HIS A 5 -8.803 0.150 -1.050 1.00 0.00 N ATOM 67 CD2 HIS A 5 -9.724 1.877 -0.057 1.00 0.00 C ATOM 68 CE1 HIS A 5 -9.536 0.849 -1.933 1.00 0.00 C ATOM 69 NE2 HIS A 5 -10.126 1.915 -1.388 1.00 0.00 N ATOM 0 H HIS A 5 -6.972 -0.593 3.260 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.564 -0.708 0.493 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.746 -0.657 1.725 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.419 0.988 2.233 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.007 2.603 0.691 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.637 0.577 -2.973 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.731 2.599 -1.842 1.00 0.00 H new ATOM 77 N PHE A 6 -5.800 2.221 1.801 1.00 0.00 N ATOM 78 CA PHE A 6 -5.266 3.552 1.524 1.00 0.00 C ATOM 79 C PHE A 6 -3.944 3.525 0.752 1.00 0.00 C ATOM 80 O PHE A 6 -3.695 4.419 -0.053 1.00 0.00 O ATOM 81 CB PHE A 6 -5.143 4.367 2.818 1.00 0.00 C ATOM 82 CG PHE A 6 -4.155 3.834 3.841 1.00 0.00 C ATOM 83 CD1 PHE A 6 -2.786 4.149 3.734 1.00 0.00 C ATOM 84 CD2 PHE A 6 -4.610 3.076 4.936 1.00 0.00 C ATOM 85 CE1 PHE A 6 -1.876 3.688 4.700 1.00 0.00 C ATOM 86 CE2 PHE A 6 -3.700 2.622 5.907 1.00 0.00 C ATOM 87 CZ PHE A 6 -2.332 2.920 5.784 1.00 0.00 C ATOM 0 H PHE A 6 -5.993 2.062 2.790 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.983 4.045 0.868 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.855 5.386 2.558 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.126 4.423 3.285 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.435 4.747 2.906 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.660 2.843 5.031 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.826 3.924 4.609 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.053 2.044 6.748 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.632 2.559 6.523 1.00 0.00 H new ATOM 97 N CYS A 7 -3.109 2.504 0.983 1.00 0.00 N ATOM 98 CA CYS A 7 -1.839 2.310 0.293 1.00 0.00 C ATOM 99 C CYS A 7 -2.005 2.303 -1.230 1.00 0.00 C ATOM 100 O CYS A 7 -1.099 2.728 -1.943 1.00 0.00 O ATOM 101 CB CYS A 7 -1.205 0.998 0.761 1.00 0.00 C ATOM 102 SG CYS A 7 -0.802 0.935 2.527 1.00 0.00 S ATOM 0 H CYS A 7 -3.307 1.777 1.671 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.189 3.149 0.541 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.886 0.179 0.529 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.293 0.827 0.188 1.00 0.00 H new ATOM 107 N TYR A 8 -3.155 1.836 -1.728 1.00 0.00 N ATOM 108 CA TYR A 8 -3.434 1.711 -3.152 1.00 0.00 C ATOM 109 C TYR A 8 -4.267 2.886 -3.677 1.00 0.00 C ATOM 110 O TYR A 8 -4.441 3.003 -4.889 1.00 0.00 O ATOM 111 CB TYR A 8 -4.149 0.379 -3.397 1.00 0.00 C ATOM 112 CG TYR A 8 -3.384 -0.834 -2.898 1.00 0.00 C ATOM 113 CD1 TYR A 8 -2.150 -1.173 -3.484 1.00 0.00 C ATOM 114 CD2 TYR A 8 -3.895 -1.617 -1.845 1.00 0.00 C ATOM 115 CE1 TYR A 8 -1.448 -2.309 -3.047 1.00 0.00 C ATOM 116 CE2 TYR A 8 -3.200 -2.763 -1.419 1.00 0.00 C ATOM 117 CZ TYR A 8 -1.983 -3.116 -2.029 1.00 0.00 C ATOM 118 OH TYR A 8 -1.324 -4.243 -1.634 1.00 0.00 O ATOM 0 H TYR A 8 -3.928 1.530 -1.137 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.492 1.731 -3.699 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.124 0.407 -2.910 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.330 0.267 -4.466 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.741 -0.558 -4.272 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.821 -1.337 -1.364 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.498 -2.562 -3.493 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.601 -3.372 -0.623 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.405 -4.221 -1.974 1.00 0.00 H new ATOM 128 N GLU A 9 -4.760 3.764 -2.791 1.00 0.00 N ATOM 129 CA GLU A 9 -5.460 4.985 -3.167 1.00 0.00 C ATOM 130 C GLU A 9 -4.446 6.120 -3.311 1.00 0.00 C ATOM 131 O GLU A 9 -4.461 6.846 -4.303 1.00 0.00 O ATOM 132 CB GLU A 9 -6.529 5.330 -2.119 1.00 0.00 C ATOM 133 CG GLU A 9 -7.527 4.186 -1.894 1.00 0.00 C ATOM 134 CD GLU A 9 -8.173 3.723 -3.196 1.00 0.00 C ATOM 135 OE1 GLU A 9 -9.118 4.411 -3.639 1.00 0.00 O ATOM 136 OE2 GLU A 9 -7.708 2.690 -3.727 1.00 0.00 O ATOM 0 H GLU A 9 -4.679 3.637 -1.782 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.965 4.840 -4.122 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -6.042 5.573 -1.175 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.070 6.221 -2.437 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.015 3.346 -1.425 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.303 4.513 -1.201 1.00 0.00 H new ATOM 143 N LEU A 10 -3.558 6.256 -2.320 1.00 0.00 N ATOM 144 CA LEU A 10 -2.448 7.191 -2.343 1.00 0.00 C ATOM 145 C LEU A 10 -1.450 6.728 -3.404 1.00 0.00 C ATOM 146 O LEU A 10 -0.834 5.673 -3.256 1.00 0.00 O ATOM 147 CB LEU A 10 -1.794 7.247 -0.954 1.00 0.00 C ATOM 148 CG LEU A 10 -2.741 7.740 0.155 1.00 0.00 C ATOM 149 CD1 LEU A 10 -2.012 7.667 1.500 1.00 0.00 C ATOM 150 CD2 LEU A 10 -3.223 9.177 -0.082 1.00 0.00 C ATOM 0 H LEU A 10 -3.600 5.703 -1.464 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.794 8.194 -2.592 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.429 6.253 -0.693 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.926 7.904 -0.997 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.621 7.096 0.151 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.675 8.014 2.292 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.718 6.637 1.699 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.124 8.298 1.467 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.888 9.476 0.728 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.365 9.848 -0.114 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.759 9.229 -1.029 1.00 0.00 H new ATOM 162 N ASP A 11 -1.304 7.514 -4.477 1.00 0.00 N ATOM 163 CA ASP A 11 -0.494 7.175 -5.642 1.00 0.00 C ATOM 164 C ASP A 11 0.982 7.506 -5.394 1.00 0.00 C ATOM 165 O ASP A 11 1.602 8.257 -6.145 1.00 0.00 O ATOM 166 CB ASP A 11 -1.070 7.893 -6.874 1.00 0.00 C ATOM 167 CG ASP A 11 -0.393 7.463 -8.175 1.00 0.00 C ATOM 168 OD1 ASP A 11 -0.371 6.239 -8.432 1.00 0.00 O ATOM 169 OD2 ASP A 11 0.088 8.366 -8.894 1.00 0.00 O ATOM 0 H ASP A 11 -1.758 8.424 -4.556 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.533 6.102 -5.829 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.139 7.691 -6.941 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.957 8.970 -6.748 1.00 0.00 H new ATOM 174 N TYR A 12 1.538 6.927 -4.326 1.00 0.00 N ATOM 175 CA TYR A 12 2.939 7.008 -3.947 1.00 0.00 C ATOM 176 C TYR A 12 3.200 5.929 -2.897 1.00 0.00 C ATOM 177 O TYR A 12 2.337 5.655 -2.063 1.00 0.00 O ATOM 178 CB TYR A 12 3.310 8.413 -3.450 1.00 0.00 C ATOM 179 CG TYR A 12 2.438 8.971 -2.341 1.00 0.00 C ATOM 180 CD1 TYR A 12 1.278 9.703 -2.655 1.00 0.00 C ATOM 181 CD2 TYR A 12 2.815 8.805 -0.995 1.00 0.00 C ATOM 182 CE1 TYR A 12 0.493 10.258 -1.629 1.00 0.00 C ATOM 183 CE2 TYR A 12 2.033 9.363 0.030 1.00 0.00 C ATOM 184 CZ TYR A 12 0.874 10.093 -0.286 1.00 0.00 C ATOM 185 OH TYR A 12 0.121 10.647 0.707 1.00 0.00 O ATOM 0 H TYR A 12 0.991 6.363 -3.675 1.00 0.00 H new ATOM 0 HA TYR A 12 3.576 6.831 -4.814 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.342 8.394 -3.100 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.273 9.099 -4.296 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.990 9.839 -3.687 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.707 8.248 -0.750 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.402 10.811 -1.873 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.323 9.231 1.062 1.00 0.00 H new ATOM 0 HH TYR A 12 0.522 10.438 1.577 1.00 0.00 H new ATOM 195 N GLU A 13 4.380 5.300 -2.956 1.00 0.00 N ATOM 196 CA GLU A 13 4.688 4.110 -2.177 1.00 0.00 C ATOM 197 C GLU A 13 5.133 4.456 -0.754 1.00 0.00 C ATOM 198 O GLU A 13 6.298 4.275 -0.402 1.00 0.00 O ATOM 199 CB GLU A 13 5.730 3.259 -2.917 1.00 0.00 C ATOM 200 CG GLU A 13 5.180 2.731 -4.248 1.00 0.00 C ATOM 201 CD GLU A 13 6.181 1.797 -4.919 1.00 0.00 C ATOM 202 OE1 GLU A 13 6.135 0.589 -4.599 1.00 0.00 O ATOM 203 OE2 GLU A 13 6.976 2.306 -5.738 1.00 0.00 O ATOM 0 H GLU A 13 5.148 5.610 -3.551 1.00 0.00 H new ATOM 0 HA GLU A 13 3.777 3.521 -2.072 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.624 3.855 -3.102 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.030 2.421 -2.288 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.243 2.202 -4.074 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.956 3.567 -4.911 1.00 0.00 H new ATOM 210 N LEU A 14 4.193 4.933 0.071 1.00 0.00 N ATOM 211 CA LEU A 14 4.425 5.195 1.487 1.00 0.00 C ATOM 212 C LEU A 14 4.489 3.908 2.319 1.00 0.00 C ATOM 213 O LEU A 14 5.165 3.879 3.345 1.00 0.00 O ATOM 214 CB LEU A 14 3.398 6.195 2.046 1.00 0.00 C ATOM 215 CG LEU A 14 1.986 5.654 2.343 1.00 0.00 C ATOM 216 CD1 LEU A 14 1.191 6.729 3.093 1.00 0.00 C ATOM 217 CD2 LEU A 14 1.207 5.262 1.081 1.00 0.00 C ATOM 0 H LEU A 14 3.243 5.148 -0.233 1.00 0.00 H new ATOM 0 HA LEU A 14 5.409 5.657 1.569 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.801 6.615 2.968 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.304 7.017 1.336 1.00 0.00 H new ATOM 0 HG LEU A 14 2.111 4.750 2.940 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.189 6.357 3.309 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.697 6.970 4.028 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.120 7.625 2.477 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.222 4.889 1.362 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.095 6.134 0.437 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.750 4.483 0.545 1.00 0.00 H new ATOM 229 N CYS A 15 3.786 2.852 1.888 1.00 0.00 N ATOM 230 CA CYS A 15 3.640 1.608 2.636 1.00 0.00 C ATOM 231 C CYS A 15 4.775 0.634 2.280 1.00 0.00 C ATOM 232 O CYS A 15 5.372 0.757 1.212 1.00 0.00 O ATOM 233 CB CYS A 15 2.259 1.014 2.327 1.00 0.00 C ATOM 234 SG CYS A 15 0.866 2.110 2.716 1.00 0.00 S ATOM 0 H CYS A 15 3.296 2.844 0.993 1.00 0.00 H new ATOM 0 HA CYS A 15 3.710 1.798 3.707 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.217 0.755 1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.143 0.086 2.887 1.00 0.00 H new ATOM 239 N PRO A 16 5.110 -0.332 3.153 1.00 0.00 N ATOM 240 CA PRO A 16 6.201 -1.269 2.911 1.00 0.00 C ATOM 241 C PRO A 16 5.852 -2.331 1.858 1.00 0.00 C ATOM 242 O PRO A 16 4.730 -2.386 1.354 1.00 0.00 O ATOM 243 CB PRO A 16 6.523 -1.878 4.281 1.00 0.00 C ATOM 244 CG PRO A 16 5.199 -1.783 5.036 1.00 0.00 C ATOM 245 CD PRO A 16 4.577 -0.497 4.496 1.00 0.00 C ATOM 0 HA PRO A 16 7.069 -0.763 2.487 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.860 -2.911 4.191 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.315 -1.327 4.789 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.564 -2.648 4.845 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.353 -1.733 6.114 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.489 -0.566 4.479 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.833 0.355 5.126 1.00 0.00 H new ATOM 253 N ASP A 17 6.846 -3.169 1.531 1.00 0.00 N ATOM 254 CA ASP A 17 6.812 -4.169 0.465 1.00 0.00 C ATOM 255 C ASP A 17 5.633 -5.143 0.566 1.00 0.00 C ATOM 256 O ASP A 17 5.218 -5.683 -0.455 1.00 0.00 O ATOM 257 CB ASP A 17 8.144 -4.930 0.446 1.00 0.00 C ATOM 258 CG ASP A 17 8.208 -5.960 -0.684 1.00 0.00 C ATOM 259 OD1 ASP A 17 8.493 -5.541 -1.827 1.00 0.00 O ATOM 260 OD2 ASP A 17 7.970 -7.150 -0.385 1.00 0.00 O ATOM 0 H ASP A 17 7.736 -3.164 2.029 1.00 0.00 H new ATOM 0 HA ASP A 17 6.666 -3.633 -0.473 1.00 0.00 H new ATOM 0 HB2 ASP A 17 8.964 -4.220 0.335 1.00 0.00 H new ATOM 0 HB3 ASP A 17 8.286 -5.434 1.402 1.00 0.00 H new ATOM 265 N VAL A 18 5.083 -5.369 1.767 1.00 0.00 N ATOM 266 CA VAL A 18 3.907 -6.215 1.959 1.00 0.00 C ATOM 267 C VAL A 18 2.756 -5.795 1.033 1.00 0.00 C ATOM 268 O VAL A 18 1.990 -6.642 0.575 1.00 0.00 O ATOM 269 CB VAL A 18 3.497 -6.213 3.443 1.00 0.00 C ATOM 270 CG1 VAL A 18 2.794 -4.913 3.856 1.00 0.00 C ATOM 271 CG2 VAL A 18 2.589 -7.407 3.756 1.00 0.00 C ATOM 0 H VAL A 18 5.445 -4.967 2.632 1.00 0.00 H new ATOM 0 HA VAL A 18 4.160 -7.239 1.684 1.00 0.00 H new ATOM 0 HB VAL A 18 4.419 -6.291 4.019 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.526 -4.964 4.911 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.464 -4.069 3.692 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.892 -4.782 3.259 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.311 -7.386 4.810 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.690 -7.351 3.142 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.119 -8.334 3.539 1.00 0.00 H new ATOM 281 N CYS A 19 2.652 -4.490 0.749 1.00 0.00 N ATOM 282 CA CYS A 19 1.692 -3.927 -0.183 1.00 0.00 C ATOM 283 C CYS A 19 2.187 -4.077 -1.617 1.00 0.00 C ATOM 284 O CYS A 19 1.451 -4.553 -2.480 1.00 0.00 O ATOM 285 CB CYS A 19 1.486 -2.446 0.140 1.00 0.00 C ATOM 286 SG CYS A 19 0.742 -2.135 1.755 1.00 0.00 S ATOM 0 H CYS A 19 3.253 -3.786 1.177 1.00 0.00 H new ATOM 0 HA CYS A 19 0.747 -4.462 -0.086 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.449 -1.938 0.093 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.854 -2.003 -0.630 1.00 0.00 H new ATOM 291 N TYR A 20 3.430 -3.645 -1.858 1.00 0.00 N ATOM 292 CA TYR A 20 4.031 -3.543 -3.178 1.00 0.00 C ATOM 293 C TYR A 20 5.037 -4.681 -3.349 1.00 0.00 C ATOM 294 O TYR A 20 6.241 -4.451 -3.439 1.00 0.00 O ATOM 295 CB TYR A 20 4.675 -2.156 -3.325 1.00 0.00 C ATOM 296 CG TYR A 20 3.832 -1.002 -2.808 1.00 0.00 C ATOM 297 CD1 TYR A 20 2.510 -0.813 -3.261 1.00 0.00 C ATOM 298 CD2 TYR A 20 4.359 -0.144 -1.826 1.00 0.00 C ATOM 299 CE1 TYR A 20 1.728 0.235 -2.740 1.00 0.00 C ATOM 300 CE2 TYR A 20 3.587 0.917 -1.332 1.00 0.00 C ATOM 301 CZ TYR A 20 2.274 1.106 -1.782 1.00 0.00 C ATOM 302 OH TYR A 20 1.549 2.145 -1.280 1.00 0.00 O ATOM 0 H TYR A 20 4.059 -3.349 -1.111 1.00 0.00 H new ATOM 0 HA TYR A 20 3.284 -3.642 -3.966 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.628 -2.156 -2.796 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.895 -1.983 -4.379 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.097 -1.473 -4.009 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.360 -0.303 -1.452 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.710 0.369 -3.076 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.007 1.592 -0.601 1.00 0.00 H new ATOM 0 HH TYR A 20 0.644 2.125 -1.657 1.00 0.00 H new ATOM 312 N VAL A 21 4.525 -5.917 -3.374 1.00 0.00 N ATOM 313 CA VAL A 21 5.329 -7.132 -3.387 1.00 0.00 C ATOM 314 C VAL A 21 6.140 -7.207 -4.684 1.00 0.00 C ATOM 315 O VAL A 21 5.604 -7.533 -5.741 1.00 0.00 O ATOM 316 CB VAL A 21 4.427 -8.366 -3.189 1.00 0.00 C ATOM 317 CG1 VAL A 21 5.260 -9.655 -3.170 1.00 0.00 C ATOM 318 CG2 VAL A 21 3.646 -8.278 -1.869 1.00 0.00 C ATOM 0 H VAL A 21 3.521 -6.098 -3.386 1.00 0.00 H new ATOM 0 HA VAL A 21 6.038 -7.114 -2.559 1.00 0.00 H new ATOM 0 HB VAL A 21 3.729 -8.386 -4.026 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.601 -10.512 -3.029 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.792 -9.758 -4.116 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.979 -9.612 -2.352 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.019 -9.163 -1.758 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.346 -8.222 -1.035 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.018 -7.387 -1.876 1.00 0.00 H new