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= -0.278 X(o=-0.28,f=-0.33) USER MOD Single : A 8 TYR OH : rot -10:sc= 0.891 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 9:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 36 N CYS A 3 -2.539 -5.073 2.412 1.00 0.00 N ATOM 37 CA CYS A 3 -2.542 -4.063 3.462 1.00 0.00 C ATOM 38 C CYS A 3 -3.817 -3.211 3.343 1.00 0.00 C ATOM 39 O CYS A 3 -4.640 -3.486 2.470 1.00 0.00 O ATOM 40 CB CYS A 3 -1.248 -3.259 3.287 1.00 0.00 C ATOM 41 SG CYS A 3 0.251 -4.259 3.466 1.00 0.00 S ATOM 0 HA CYS A 3 -2.561 -4.487 4.466 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.249 -2.793 2.302 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.228 -2.453 4.021 1.00 0.00 H new ATOM 46 N PRO A 4 -4.030 -2.190 4.194 1.00 0.00 N ATOM 47 CA PRO A 4 -5.191 -1.315 4.092 1.00 0.00 C ATOM 48 C PRO A 4 -5.301 -0.628 2.728 1.00 0.00 C ATOM 49 O PRO A 4 -4.299 -0.421 2.045 1.00 0.00 O ATOM 50 CB PRO A 4 -5.035 -0.293 5.217 1.00 0.00 C ATOM 51 CG PRO A 4 -4.251 -1.072 6.270 1.00 0.00 C ATOM 52 CD PRO A 4 -3.281 -1.866 5.399 1.00 0.00 C ATOM 0 HA PRO A 4 -6.112 -1.891 4.186 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.497 0.595 4.886 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.000 0.042 5.596 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.732 -0.413 6.966 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.894 -1.721 6.864 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.392 -1.280 5.165 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.943 -2.769 5.908 1.00 0.00 H new ATOM 60 N HIS A 5 -6.537 -0.283 2.347 1.00 0.00 N ATOM 61 CA HIS A 5 -6.883 0.271 1.045 1.00 0.00 C ATOM 62 C HIS A 5 -6.002 1.461 0.654 1.00 0.00 C ATOM 63 O HIS A 5 -5.537 1.526 -0.482 1.00 0.00 O ATOM 64 CB HIS A 5 -8.371 0.653 1.026 1.00 0.00 C ATOM 65 CG HIS A 5 -8.720 1.778 1.969 1.00 0.00 C ATOM 66 ND1 HIS A 5 -8.879 3.086 1.537 1.00 0.00 N ATOM 67 CD2 HIS A 5 -8.873 1.826 3.334 1.00 0.00 C ATOM 68 CE1 HIS A 5 -9.102 3.841 2.626 1.00 0.00 C ATOM 69 NE2 HIS A 5 -9.108 3.131 3.756 1.00 0.00 N ATOM 0 H HIS A 5 -7.345 -0.388 2.961 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.697 -0.500 0.297 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.650 0.940 0.012 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.965 -0.223 1.284 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.818 0.969 3.989 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.260 4.909 2.591 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -9.252 3.467 4.708 1.00 0.00 H new ATOM 77 N PHE A 6 -5.780 2.396 1.589 1.00 0.00 N ATOM 78 CA PHE A 6 -5.092 3.655 1.338 1.00 0.00 C ATOM 79 C PHE A 6 -3.680 3.464 0.780 1.00 0.00 C ATOM 80 O PHE A 6 -3.204 4.333 0.052 1.00 0.00 O ATOM 81 CB PHE A 6 -5.102 4.538 2.592 1.00 0.00 C ATOM 82 CG PHE A 6 -4.474 3.932 3.834 1.00 0.00 C ATOM 83 CD1 PHE A 6 -3.073 3.894 3.974 1.00 0.00 C ATOM 84 CD2 PHE A 6 -5.291 3.466 4.882 1.00 0.00 C ATOM 85 CE1 PHE A 6 -2.493 3.361 5.137 1.00 0.00 C ATOM 86 CE2 PHE A 6 -4.710 2.950 6.053 1.00 0.00 C ATOM 87 CZ PHE A 6 -3.311 2.888 6.177 1.00 0.00 C ATOM 0 H PHE A 6 -6.082 2.289 2.557 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.647 4.172 0.556 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.582 5.468 2.362 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.135 4.799 2.821 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.443 4.276 3.185 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.366 3.505 4.786 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.418 3.315 5.232 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.339 2.601 6.859 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.865 2.477 7.071 1.00 0.00 H new ATOM 97 N CYS A 7 -3.022 2.339 1.093 1.00 0.00 N ATOM 98 CA CYS A 7 -1.726 1.982 0.529 1.00 0.00 C ATOM 99 C CYS A 7 -1.753 2.043 -1.000 1.00 0.00 C ATOM 100 O CYS A 7 -0.784 2.480 -1.615 1.00 0.00 O ATOM 101 CB CYS A 7 -1.323 0.575 0.986 1.00 0.00 C ATOM 102 SG CYS A 7 -1.135 0.354 2.774 1.00 0.00 S ATOM 0 H CYS A 7 -3.383 1.649 1.752 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.992 2.704 0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.072 -0.132 0.628 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.381 0.313 0.505 1.00 0.00 H new ATOM 107 N TYR A 8 -2.865 1.610 -1.603 1.00 0.00 N ATOM 108 CA TYR A 8 -3.010 1.447 -3.042 1.00 0.00 C ATOM 109 C TYR A 8 -3.739 2.633 -3.684 1.00 0.00 C ATOM 110 O TYR A 8 -3.789 2.713 -4.910 1.00 0.00 O ATOM 111 CB TYR A 8 -3.744 0.127 -3.309 1.00 0.00 C ATOM 112 CG TYR A 8 -3.183 -1.042 -2.519 1.00 0.00 C ATOM 113 CD1 TYR A 8 -1.910 -1.557 -2.827 1.00 0.00 C ATOM 114 CD2 TYR A 8 -3.895 -1.557 -1.419 1.00 0.00 C ATOM 115 CE1 TYR A 8 -1.369 -2.607 -2.064 1.00 0.00 C ATOM 116 CE2 TYR A 8 -3.355 -2.608 -0.661 1.00 0.00 C ATOM 117 CZ TYR A 8 -2.095 -3.136 -0.982 1.00 0.00 C ATOM 118 OH TYR A 8 -1.586 -4.162 -0.241 1.00 0.00 O ATOM 0 H TYR A 8 -3.707 1.358 -1.085 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.021 1.418 -3.500 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.799 0.250 -3.064 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.689 -0.103 -4.373 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.347 -1.145 -3.651 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.858 -1.143 -1.158 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.396 -3.007 -2.309 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.911 -3.012 0.172 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.790 -4.522 -0.684 1.00 0.00 H new ATOM 128 N GLU A 9 -4.279 3.560 -2.877 1.00 0.00 N ATOM 129 CA GLU A 9 -4.867 4.802 -3.364 1.00 0.00 C ATOM 130 C GLU A 9 -3.776 5.869 -3.430 1.00 0.00 C ATOM 131 O GLU A 9 -3.618 6.537 -4.451 1.00 0.00 O ATOM 132 CB GLU A 9 -6.009 5.261 -2.444 1.00 0.00 C ATOM 133 CG GLU A 9 -7.103 4.205 -2.250 1.00 0.00 C ATOM 134 CD GLU A 9 -7.649 3.682 -3.575 1.00 0.00 C ATOM 135 OE1 GLU A 9 -8.400 4.444 -4.221 1.00 0.00 O ATOM 136 OE2 GLU A 9 -7.303 2.530 -3.919 1.00 0.00 O ATOM 0 H GLU A 9 -4.316 3.461 -1.863 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.285 4.640 -4.357 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.596 5.527 -1.471 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -6.457 6.164 -2.858 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.702 3.373 -1.672 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.919 4.634 -1.668 1.00 0.00 H new ATOM 143 N LEU A 10 -3.021 6.019 -2.336 1.00 0.00 N ATOM 144 CA LEU A 10 -1.900 6.937 -2.242 1.00 0.00 C ATOM 145 C LEU A 10 -0.748 6.386 -3.083 1.00 0.00 C ATOM 146 O LEU A 10 -0.179 5.348 -2.751 1.00 0.00 O ATOM 147 CB LEU A 10 -1.491 7.108 -0.771 1.00 0.00 C ATOM 148 CG LEU A 10 -2.621 7.658 0.119 1.00 0.00 C ATOM 149 CD1 LEU A 10 -2.167 7.639 1.582 1.00 0.00 C ATOM 150 CD2 LEU A 10 -3.026 9.084 -0.274 1.00 0.00 C ATOM 0 H LEU A 10 -3.182 5.491 -1.478 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.176 7.920 -2.624 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.165 6.145 -0.378 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.635 7.781 -0.716 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.494 7.020 -0.019 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.964 8.028 2.215 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.935 6.616 1.878 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.278 8.260 1.695 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.826 9.429 0.382 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.166 9.746 -0.177 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.375 9.092 -1.307 1.00 0.00 H new ATOM 162 N ASP A 11 -0.423 7.083 -4.179 1.00 0.00 N ATOM 163 CA ASP A 11 0.601 6.682 -5.136 1.00 0.00 C ATOM 164 C ASP A 11 1.955 6.496 -4.451 1.00 0.00 C ATOM 165 O ASP A 11 2.630 5.493 -4.678 1.00 0.00 O ATOM 166 CB ASP A 11 0.697 7.723 -6.258 1.00 0.00 C ATOM 167 CG ASP A 11 -0.624 7.866 -7.009 1.00 0.00 C ATOM 168 OD1 ASP A 11 -1.451 8.684 -6.551 1.00 0.00 O ATOM 169 OD2 ASP A 11 -0.784 7.154 -8.025 1.00 0.00 O ATOM 0 H ASP A 11 -0.879 7.961 -4.426 1.00 0.00 H new ATOM 0 HA ASP A 11 0.317 5.722 -5.566 1.00 0.00 H new ATOM 0 HB2 ASP A 11 0.982 8.687 -5.837 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.483 7.435 -6.956 1.00 0.00 H new ATOM 174 N TYR A 12 2.342 7.459 -3.605 1.00 0.00 N ATOM 175 CA TYR A 12 3.534 7.355 -2.778 1.00 0.00 C ATOM 176 C TYR A 12 3.355 6.203 -1.786 1.00 0.00 C ATOM 177 O TYR A 12 2.364 6.157 -1.057 1.00 0.00 O ATOM 178 CB TYR A 12 3.825 8.692 -2.081 1.00 0.00 C ATOM 179 CG TYR A 12 2.733 9.210 -1.160 1.00 0.00 C ATOM 180 CD1 TYR A 12 1.705 10.025 -1.671 1.00 0.00 C ATOM 181 CD2 TYR A 12 2.774 8.921 0.217 1.00 0.00 C ATOM 182 CE1 TYR A 12 0.718 10.537 -0.812 1.00 0.00 C ATOM 183 CE2 TYR A 12 1.787 9.435 1.076 1.00 0.00 C ATOM 184 CZ TYR A 12 0.762 10.248 0.563 1.00 0.00 C ATOM 185 OH TYR A 12 -0.188 10.762 1.397 1.00 0.00 O ATOM 0 H TYR A 12 1.830 8.332 -3.480 1.00 0.00 H new ATOM 0 HA TYR A 12 4.403 7.134 -3.398 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.742 8.586 -1.502 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.016 9.445 -2.846 1.00 0.00 H new ATOM 0 HD1 TYR A 12 1.675 10.257 -2.725 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.565 8.303 0.614 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.075 11.153 -1.209 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.817 9.205 2.131 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.013 10.465 2.314 1.00 0.00 H new ATOM 195 N GLU A 13 4.306 5.263 -1.778 1.00 0.00 N ATOM 196 CA GLU A 13 4.209 4.042 -0.994 1.00 0.00 C ATOM 197 C GLU A 13 4.614 4.295 0.457 1.00 0.00 C ATOM 198 O GLU A 13 5.699 3.908 0.887 1.00 0.00 O ATOM 199 CB GLU A 13 5.040 2.927 -1.642 1.00 0.00 C ATOM 200 CG GLU A 13 4.520 2.594 -3.048 1.00 0.00 C ATOM 201 CD GLU A 13 5.094 1.286 -3.592 1.00 0.00 C ATOM 202 OE1 GLU A 13 6.175 0.880 -3.113 1.00 0.00 O ATOM 203 OE2 GLU A 13 4.435 0.712 -4.486 1.00 0.00 O ATOM 0 H GLU A 13 5.167 5.335 -2.321 1.00 0.00 H new ATOM 0 HA GLU A 13 3.171 3.711 -0.980 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.084 3.235 -1.701 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.006 2.034 -1.018 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.432 2.527 -3.023 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.773 3.408 -3.727 1.00 0.00 H new ATOM 210 N LEU A 14 3.714 4.932 1.214 1.00 0.00 N ATOM 211 CA LEU A 14 3.830 5.090 2.658 1.00 0.00 C ATOM 212 C LEU A 14 3.861 3.742 3.389 1.00 0.00 C ATOM 213 O LEU A 14 4.427 3.648 4.477 1.00 0.00 O ATOM 214 CB LEU A 14 2.721 6.008 3.198 1.00 0.00 C ATOM 215 CG LEU A 14 1.304 5.407 3.271 1.00 0.00 C ATOM 216 CD1 LEU A 14 0.391 6.410 3.985 1.00 0.00 C ATOM 217 CD2 LEU A 14 0.705 5.088 1.895 1.00 0.00 C ATOM 0 H LEU A 14 2.871 5.358 0.828 1.00 0.00 H new ATOM 0 HA LEU A 14 4.788 5.569 2.858 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.005 6.334 4.199 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.681 6.899 2.572 1.00 0.00 H new ATOM 0 HG LEU A 14 1.379 4.463 3.811 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.618 6.003 4.047 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.770 6.596 4.990 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.371 7.346 3.426 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.293 4.668 2.021 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.642 6.002 1.305 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.340 4.367 1.380 1.00 0.00 H new ATOM 229 N CYS A 15 3.260 2.705 2.791 1.00 0.00 N ATOM 230 CA CYS A 15 3.196 1.360 3.343 1.00 0.00 C ATOM 231 C CYS A 15 4.427 0.571 2.877 1.00 0.00 C ATOM 232 O CYS A 15 5.027 0.931 1.864 1.00 0.00 O ATOM 233 CB CYS A 15 1.892 0.706 2.867 1.00 0.00 C ATOM 234 SG CYS A 15 0.387 1.629 3.279 1.00 0.00 S ATOM 0 H CYS A 15 2.795 2.788 1.887 1.00 0.00 H new ATOM 0 HA CYS A 15 3.200 1.378 4.433 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.939 0.579 1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.821 -0.291 3.303 1.00 0.00 H new ATOM 239 N PRO A 16 4.839 -0.489 3.594 1.00 0.00 N ATOM 240 CA PRO A 16 6.032 -1.254 3.256 1.00 0.00 C ATOM 241 C PRO A 16 5.865 -2.046 1.954 1.00 0.00 C ATOM 242 O PRO A 16 4.748 -2.330 1.524 1.00 0.00 O ATOM 243 CB PRO A 16 6.287 -2.171 4.457 1.00 0.00 C ATOM 244 CG PRO A 16 4.899 -2.342 5.070 1.00 0.00 C ATOM 245 CD PRO A 16 4.262 -0.973 4.838 1.00 0.00 C ATOM 0 HA PRO A 16 6.881 -0.596 3.070 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.712 -3.127 4.150 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.986 -1.724 5.163 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.336 -3.139 4.584 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.952 -2.590 6.130 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.177 -1.051 4.765 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.478 -0.294 5.663 1.00 0.00 H new ATOM 253 N ASP A 17 7.002 -2.391 1.335 1.00 0.00 N ATOM 254 CA ASP A 17 7.099 -3.034 0.028 1.00 0.00 C ATOM 255 C ASP A 17 6.239 -4.296 -0.089 1.00 0.00 C ATOM 256 O ASP A 17 5.643 -4.531 -1.138 1.00 0.00 O ATOM 257 CB ASP A 17 8.570 -3.356 -0.264 1.00 0.00 C ATOM 258 CG ASP A 17 8.743 -3.982 -1.646 1.00 0.00 C ATOM 259 OD1 ASP A 17 8.693 -3.213 -2.630 1.00 0.00 O ATOM 260 OD2 ASP A 17 8.919 -5.219 -1.694 1.00 0.00 O ATOM 0 H ASP A 17 7.916 -2.220 1.754 1.00 0.00 H new ATOM 0 HA ASP A 17 6.709 -2.335 -0.712 1.00 0.00 H new ATOM 0 HB2 ASP A 17 9.163 -2.443 -0.200 1.00 0.00 H new ATOM 0 HB3 ASP A 17 8.952 -4.038 0.496 1.00 0.00 H new ATOM 265 N VAL A 18 6.180 -5.098 0.982 1.00 0.00 N ATOM 266 CA VAL A 18 5.423 -6.345 1.048 1.00 0.00 C ATOM 267 C VAL A 18 3.957 -6.169 0.629 1.00 0.00 C ATOM 268 O VAL A 18 3.370 -7.086 0.057 1.00 0.00 O ATOM 269 CB VAL A 18 5.565 -6.960 2.454 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.920 -6.097 3.547 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.980 -8.377 2.508 1.00 0.00 C ATOM 0 H VAL A 18 6.674 -4.887 1.849 1.00 0.00 H new ATOM 0 HA VAL A 18 5.844 -7.041 0.322 1.00 0.00 H new ATOM 0 HB VAL A 18 6.636 -7.005 2.652 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.051 -6.579 4.516 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.394 -5.116 3.563 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.856 -5.982 3.339 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.097 -8.781 3.514 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.921 -8.344 2.251 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.506 -9.015 1.798 1.00 0.00 H new ATOM 281 N CYS A 19 3.370 -4.995 0.896 1.00 0.00 N ATOM 282 CA CYS A 19 2.006 -4.668 0.502 1.00 0.00 C ATOM 283 C CYS A 19 1.822 -4.772 -1.012 1.00 0.00 C ATOM 284 O CYS A 19 0.772 -5.214 -1.474 1.00 0.00 O ATOM 285 CB CYS A 19 1.658 -3.256 0.982 1.00 0.00 C ATOM 286 SG CYS A 19 1.729 -3.028 2.775 1.00 0.00 S ATOM 0 H CYS A 19 3.840 -4.241 1.398 1.00 0.00 H new ATOM 0 HA CYS A 19 1.333 -5.388 0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.341 -2.549 0.512 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.654 -3.007 0.637 1.00 0.00 H new ATOM 291 N TYR A 20 2.840 -4.374 -1.782 1.00 0.00 N ATOM 292 CA TYR A 20 2.777 -4.265 -3.232 1.00 0.00 C ATOM 293 C TYR A 20 3.411 -5.500 -3.879 1.00 0.00 C ATOM 294 O TYR A 20 4.127 -5.390 -4.873 1.00 0.00 O ATOM 295 CB TYR A 20 3.479 -2.966 -3.655 1.00 0.00 C ATOM 296 CG TYR A 20 3.013 -1.742 -2.887 1.00 0.00 C ATOM 297 CD1 TYR A 20 1.877 -1.026 -3.307 1.00 0.00 C ATOM 298 CD2 TYR A 20 3.683 -1.356 -1.712 1.00 0.00 C ATOM 299 CE1 TYR A 20 1.436 0.089 -2.573 1.00 0.00 C ATOM 300 CE2 TYR A 20 3.233 -0.253 -0.972 1.00 0.00 C ATOM 301 CZ TYR A 20 2.118 0.480 -1.407 1.00 0.00 C ATOM 302 OH TYR A 20 1.711 1.567 -0.692 1.00 0.00 O ATOM 0 H TYR A 20 3.749 -4.114 -1.399 1.00 0.00 H new ATOM 0 HA TYR A 20 1.742 -4.225 -3.570 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.554 -3.083 -3.517 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.310 -2.802 -4.719 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.343 -1.333 -4.194 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.547 -1.911 -1.378 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.572 0.646 -2.905 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.746 0.033 -0.065 1.00 0.00 H new ATOM 0 HH TYR A 20 0.850 1.882 -1.038 1.00 0.00 H new ATOM 312 N VAL A 21 3.134 -6.682 -3.313 1.00 0.00 N ATOM 313 CA VAL A 21 3.591 -7.959 -3.841 1.00 0.00 C ATOM 314 C VAL A 21 2.820 -8.295 -5.121 1.00 0.00 C ATOM 315 O VAL A 21 1.623 -8.034 -5.221 1.00 0.00 O ATOM 316 CB VAL A 21 3.470 -9.052 -2.759 1.00 0.00 C ATOM 317 CG1 VAL A 21 2.027 -9.293 -2.290 1.00 0.00 C ATOM 318 CG2 VAL A 21 4.078 -10.376 -3.238 1.00 0.00 C ATOM 0 H VAL A 21 2.577 -6.771 -2.463 1.00 0.00 H new ATOM 0 HA VAL A 21 4.646 -7.900 -4.110 1.00 0.00 H new ATOM 0 HB VAL A 21 4.031 -8.676 -1.903 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.017 -10.074 -1.530 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.622 -8.372 -1.870 1.00 0.00 H new ATOM 0 HG13 VAL A 21 1.416 -9.604 -3.137 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.978 -11.127 -2.454 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.555 -10.714 -4.133 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.133 -10.230 -3.468 1.00 0.00 H new