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= -0.0332 X(o=-0.033,f=-0.41) USER MOD Single : A 8 TYR OH : rot -9:sc= 0.883 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot -159:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 36 N CYS A 3 -2.672 -5.204 2.424 1.00 0.00 N ATOM 37 CA CYS A 3 -2.633 -4.182 3.463 1.00 0.00 C ATOM 38 C CYS A 3 -3.868 -3.278 3.307 1.00 0.00 C ATOM 39 O CYS A 3 -4.675 -3.521 2.409 1.00 0.00 O ATOM 40 CB CYS A 3 -1.304 -3.435 3.305 1.00 0.00 C ATOM 41 SG CYS A 3 0.150 -4.480 3.573 1.00 0.00 S ATOM 0 HA CYS A 3 -2.674 -4.593 4.472 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.254 -3.007 2.304 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.278 -2.603 4.009 1.00 0.00 H new ATOM 46 N PRO A 4 -4.064 -2.249 4.153 1.00 0.00 N ATOM 47 CA PRO A 4 -5.196 -1.338 4.034 1.00 0.00 C ATOM 48 C PRO A 4 -5.277 -0.653 2.666 1.00 0.00 C ATOM 49 O PRO A 4 -4.264 -0.475 1.991 1.00 0.00 O ATOM 50 CB PRO A 4 -5.020 -0.317 5.156 1.00 0.00 C ATOM 51 CG PRO A 4 -4.281 -1.118 6.224 1.00 0.00 C ATOM 52 CD PRO A 4 -3.325 -1.948 5.370 1.00 0.00 C ATOM 0 HA PRO A 4 -6.134 -1.887 4.120 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.445 0.549 4.829 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.978 0.055 5.519 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.751 -0.475 6.927 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.956 -1.742 6.810 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.412 -1.394 5.150 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.028 -2.861 5.886 1.00 0.00 H new ATOM 60 N HIS A 5 -6.498 -0.277 2.270 1.00 0.00 N ATOM 61 CA HIS A 5 -6.808 0.258 0.951 1.00 0.00 C ATOM 62 C HIS A 5 -5.956 1.483 0.606 1.00 0.00 C ATOM 63 O HIS A 5 -5.473 1.587 -0.520 1.00 0.00 O ATOM 64 CB HIS A 5 -8.307 0.580 0.882 1.00 0.00 C ATOM 65 CG HIS A 5 -8.817 0.985 -0.481 1.00 0.00 C ATOM 66 ND1 HIS A 5 -8.097 0.799 -1.653 1.00 0.00 N ATOM 67 CD2 HIS A 5 -9.999 1.562 -0.875 1.00 0.00 C ATOM 68 CE1 HIS A 5 -8.852 1.259 -2.665 1.00 0.00 C ATOM 69 NE2 HIS A 5 -10.026 1.742 -2.255 1.00 0.00 N ATOM 0 H HIS A 5 -7.315 -0.340 2.878 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.564 -0.497 0.204 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.866 -0.294 1.216 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.522 1.384 1.586 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.799 1.839 -0.205 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.542 1.240 -3.699 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.771 2.149 -2.821 1.00 0.00 H new ATOM 77 N PHE A 6 -5.773 2.398 1.568 1.00 0.00 N ATOM 78 CA PHE A 6 -5.064 3.656 1.363 1.00 0.00 C ATOM 79 C PHE A 6 -3.648 3.473 0.809 1.00 0.00 C ATOM 80 O PHE A 6 -3.169 4.353 0.097 1.00 0.00 O ATOM 81 CB PHE A 6 -5.079 4.508 2.639 1.00 0.00 C ATOM 82 CG PHE A 6 -4.396 3.905 3.853 1.00 0.00 C ATOM 83 CD1 PHE A 6 -2.993 3.936 3.964 1.00 0.00 C ATOM 84 CD2 PHE A 6 -5.166 3.385 4.911 1.00 0.00 C ATOM 85 CE1 PHE A 6 -2.362 3.411 5.104 1.00 0.00 C ATOM 86 CE2 PHE A 6 -4.534 2.872 6.058 1.00 0.00 C ATOM 87 CZ PHE A 6 -3.132 2.874 6.149 1.00 0.00 C ATOM 0 H PHE A 6 -6.120 2.278 2.520 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.608 4.197 0.589 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.605 5.464 2.418 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.116 4.719 2.899 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.400 4.365 3.170 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.244 3.380 4.842 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.285 3.420 5.177 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.127 2.476 6.869 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.647 2.463 7.022 1.00 0.00 H new ATOM 97 N CYS A 7 -2.990 2.343 1.106 1.00 0.00 N ATOM 98 CA CYS A 7 -1.682 2.004 0.553 1.00 0.00 C ATOM 99 C CYS A 7 -1.678 2.115 -0.974 1.00 0.00 C ATOM 100 O CYS A 7 -0.700 2.576 -1.558 1.00 0.00 O ATOM 101 CB CYS A 7 -1.291 0.578 0.962 1.00 0.00 C ATOM 102 SG CYS A 7 -1.132 0.262 2.739 1.00 0.00 S ATOM 0 H CYS A 7 -3.359 1.636 1.743 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.957 2.713 0.953 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.035 -0.109 0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.341 0.335 0.486 1.00 0.00 H new ATOM 107 N TYR A 8 -2.773 1.691 -1.613 1.00 0.00 N ATOM 108 CA TYR A 8 -2.884 1.559 -3.060 1.00 0.00 C ATOM 109 C TYR A 8 -3.606 2.756 -3.688 1.00 0.00 C ATOM 110 O TYR A 8 -3.611 2.882 -4.911 1.00 0.00 O ATOM 111 CB TYR A 8 -3.609 0.244 -3.373 1.00 0.00 C ATOM 112 CG TYR A 8 -3.114 -0.925 -2.541 1.00 0.00 C ATOM 113 CD1 TYR A 8 -1.829 -1.457 -2.757 1.00 0.00 C ATOM 114 CD2 TYR A 8 -3.901 -1.413 -1.482 1.00 0.00 C ATOM 115 CE1 TYR A 8 -1.357 -2.508 -1.952 1.00 0.00 C ATOM 116 CE2 TYR A 8 -3.427 -2.460 -0.676 1.00 0.00 C ATOM 117 CZ TYR A 8 -2.163 -3.019 -0.919 1.00 0.00 C ATOM 118 OH TYR A 8 -1.732 -4.060 -0.153 1.00 0.00 O ATOM 0 H TYR A 8 -3.626 1.425 -1.121 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.885 1.542 -3.496 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.677 0.376 -3.202 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.482 0.009 -4.430 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.205 -1.057 -3.542 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.872 -0.981 -1.289 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.375 -2.923 -2.127 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.036 -2.836 0.133 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.911 -4.431 -0.538 1.00 0.00 H new ATOM 128 N GLU A 9 -4.196 3.638 -2.868 1.00 0.00 N ATOM 129 CA GLU A 9 -4.833 4.867 -3.323 1.00 0.00 C ATOM 130 C GLU A 9 -3.787 5.980 -3.344 1.00 0.00 C ATOM 131 O GLU A 9 -3.635 6.674 -4.347 1.00 0.00 O ATOM 132 CB GLU A 9 -5.984 5.245 -2.383 1.00 0.00 C ATOM 133 CG GLU A 9 -7.083 4.179 -2.371 1.00 0.00 C ATOM 134 CD GLU A 9 -8.191 4.538 -1.386 1.00 0.00 C ATOM 135 OE1 GLU A 9 -9.125 5.250 -1.815 1.00 0.00 O ATOM 136 OE2 GLU A 9 -8.085 4.097 -0.221 1.00 0.00 O ATOM 0 H GLU A 9 -4.241 3.509 -1.857 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.241 4.722 -4.324 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.598 5.381 -1.373 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -6.408 6.200 -2.693 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.503 4.075 -3.372 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -6.654 3.214 -2.103 1.00 0.00 H new ATOM 143 N LEU A 10 -3.064 6.137 -2.229 1.00 0.00 N ATOM 144 CA LEU A 10 -1.992 7.105 -2.090 1.00 0.00 C ATOM 145 C LEU A 10 -0.797 6.629 -2.915 1.00 0.00 C ATOM 146 O LEU A 10 -0.178 5.619 -2.585 1.00 0.00 O ATOM 147 CB LEU A 10 -1.622 7.270 -0.608 1.00 0.00 C ATOM 148 CG LEU A 10 -2.809 7.699 0.275 1.00 0.00 C ATOM 149 CD1 LEU A 10 -2.349 7.771 1.734 1.00 0.00 C ATOM 150 CD2 LEU A 10 -3.391 9.052 -0.152 1.00 0.00 C ATOM 0 H LEU A 10 -3.218 5.580 -1.388 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.310 8.080 -2.458 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.223 6.327 -0.234 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.827 8.010 -0.520 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.598 6.956 0.160 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.185 8.074 2.364 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.992 6.791 2.052 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.543 8.499 1.826 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.225 9.311 0.500 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.620 9.819 -0.078 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.742 8.988 -1.182 1.00 0.00 H new ATOM 162 N ASP A 11 -0.490 7.356 -3.997 1.00 0.00 N ATOM 163 CA ASP A 11 0.574 7.026 -4.937 1.00 0.00 C ATOM 164 C ASP A 11 1.922 6.895 -4.227 1.00 0.00 C ATOM 165 O ASP A 11 2.672 5.958 -4.493 1.00 0.00 O ATOM 166 CB ASP A 11 0.641 8.092 -6.037 1.00 0.00 C ATOM 167 CG ASP A 11 -0.670 8.188 -6.813 1.00 0.00 C ATOM 168 OD1 ASP A 11 -1.546 8.954 -6.355 1.00 0.00 O ATOM 169 OD2 ASP A 11 -0.775 7.491 -7.846 1.00 0.00 O ATOM 0 H ASP A 11 -0.991 8.210 -4.244 1.00 0.00 H new ATOM 0 HA ASP A 11 0.348 6.060 -5.390 1.00 0.00 H new ATOM 0 HB2 ASP A 11 0.872 9.060 -5.592 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.454 7.855 -6.724 1.00 0.00 H new ATOM 174 N TYR A 12 2.218 7.833 -3.320 1.00 0.00 N ATOM 175 CA TYR A 12 3.408 7.789 -2.485 1.00 0.00 C ATOM 176 C TYR A 12 3.336 6.583 -1.544 1.00 0.00 C ATOM 177 O TYR A 12 2.394 6.451 -0.764 1.00 0.00 O ATOM 178 CB TYR A 12 3.595 9.118 -1.737 1.00 0.00 C ATOM 179 CG TYR A 12 2.398 9.621 -0.948 1.00 0.00 C ATOM 180 CD1 TYR A 12 1.441 10.445 -1.571 1.00 0.00 C ATOM 181 CD2 TYR A 12 2.268 9.315 0.420 1.00 0.00 C ATOM 182 CE1 TYR A 12 0.355 10.949 -0.836 1.00 0.00 C ATOM 183 CE2 TYR A 12 1.184 9.825 1.155 1.00 0.00 C ATOM 184 CZ TYR A 12 0.233 10.651 0.531 1.00 0.00 C ATOM 185 OH TYR A 12 -0.804 11.167 1.251 1.00 0.00 O ATOM 0 H TYR A 12 1.629 8.648 -3.149 1.00 0.00 H new ATOM 0 HA TYR A 12 4.291 7.661 -3.111 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.435 9.009 -1.051 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.872 9.883 -2.462 1.00 0.00 H new ATOM 0 HD1 TYR A 12 1.542 10.690 -2.618 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.002 8.688 0.905 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.386 11.566 -1.322 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.081 9.582 2.202 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.741 10.862 2.180 1.00 0.00 H new ATOM 195 N GLU A 13 4.333 5.697 -1.643 1.00 0.00 N ATOM 196 CA GLU A 13 4.393 4.446 -0.905 1.00 0.00 C ATOM 197 C GLU A 13 4.823 4.707 0.541 1.00 0.00 C ATOM 198 O GLU A 13 6.009 4.649 0.861 1.00 0.00 O ATOM 199 CB GLU A 13 5.326 3.475 -1.648 1.00 0.00 C ATOM 200 CG GLU A 13 5.466 2.140 -0.907 1.00 0.00 C ATOM 201 CD GLU A 13 6.058 1.039 -1.784 1.00 0.00 C ATOM 202 OE1 GLU A 13 5.403 0.699 -2.793 1.00 0.00 O ATOM 203 OE2 GLU A 13 7.154 0.552 -1.429 1.00 0.00 O ATOM 0 H GLU A 13 5.136 5.840 -2.255 1.00 0.00 H new ATOM 0 HA GLU A 13 3.409 3.981 -0.851 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.939 3.295 -2.651 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.309 3.932 -1.763 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.098 2.280 -0.030 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.487 1.825 -0.546 1.00 0.00 H new ATOM 210 N LEU A 14 3.844 4.982 1.412 1.00 0.00 N ATOM 211 CA LEU A 14 4.039 5.058 2.856 1.00 0.00 C ATOM 212 C LEU A 14 3.889 3.693 3.543 1.00 0.00 C ATOM 213 O LEU A 14 4.335 3.538 4.679 1.00 0.00 O ATOM 214 CB LEU A 14 3.157 6.146 3.495 1.00 0.00 C ATOM 215 CG LEU A 14 1.701 6.269 3.011 1.00 0.00 C ATOM 216 CD1 LEU A 14 0.926 4.949 3.011 1.00 0.00 C ATOM 217 CD2 LEU A 14 0.978 7.256 3.936 1.00 0.00 C ATOM 0 H LEU A 14 2.882 5.160 1.124 1.00 0.00 H new ATOM 0 HA LEU A 14 5.074 5.359 3.020 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.138 5.972 4.571 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.645 7.108 3.336 1.00 0.00 H new ATOM 0 HG LEU A 14 1.737 6.606 1.975 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.090 5.124 2.657 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.422 4.236 2.353 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.893 4.546 4.023 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.058 7.363 3.615 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.005 6.882 4.959 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.473 8.226 3.891 1.00 0.00 H new ATOM 229 N CYS A 15 3.289 2.701 2.869 1.00 0.00 N ATOM 230 CA CYS A 15 3.174 1.335 3.367 1.00 0.00 C ATOM 231 C CYS A 15 4.408 0.549 2.908 1.00 0.00 C ATOM 232 O CYS A 15 4.996 0.898 1.886 1.00 0.00 O ATOM 233 CB CYS A 15 1.883 0.704 2.829 1.00 0.00 C ATOM 234 SG CYS A 15 0.358 1.531 3.348 1.00 0.00 S ATOM 0 H CYS A 15 2.866 2.834 1.950 1.00 0.00 H new ATOM 0 HA CYS A 15 3.128 1.321 4.456 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.924 0.699 1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.843 -0.337 3.151 1.00 0.00 H new ATOM 239 N PRO A 16 4.831 -0.498 3.635 1.00 0.00 N ATOM 240 CA PRO A 16 6.019 -1.262 3.284 1.00 0.00 C ATOM 241 C PRO A 16 5.817 -2.026 1.972 1.00 0.00 C ATOM 242 O PRO A 16 4.701 -2.425 1.645 1.00 0.00 O ATOM 243 CB PRO A 16 6.273 -2.195 4.471 1.00 0.00 C ATOM 244 CG PRO A 16 4.883 -2.375 5.081 1.00 0.00 C ATOM 245 CD PRO A 16 4.240 -1.005 4.862 1.00 0.00 C ATOM 0 HA PRO A 16 6.881 -0.619 3.108 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.698 -3.146 4.151 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.972 -1.757 5.184 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.323 -3.169 4.586 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.935 -2.633 6.139 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.157 -1.088 4.772 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.440 -0.338 5.700 1.00 0.00 H new ATOM 253 N ASP A 17 6.912 -2.213 1.224 1.00 0.00 N ATOM 254 CA ASP A 17 6.931 -2.780 -0.122 1.00 0.00 C ATOM 255 C ASP A 17 6.221 -4.137 -0.218 1.00 0.00 C ATOM 256 O ASP A 17 5.607 -4.438 -1.240 1.00 0.00 O ATOM 257 CB ASP A 17 8.387 -2.877 -0.594 1.00 0.00 C ATOM 258 CG ASP A 17 8.500 -3.352 -2.041 1.00 0.00 C ATOM 259 OD1 ASP A 17 7.822 -2.745 -2.899 1.00 0.00 O ATOM 260 OD2 ASP A 17 9.268 -4.313 -2.264 1.00 0.00 O ATOM 0 H ASP A 17 7.843 -1.962 1.557 1.00 0.00 H new ATOM 0 HA ASP A 17 6.368 -2.115 -0.777 1.00 0.00 H new ATOM 0 HB2 ASP A 17 8.863 -1.901 -0.497 1.00 0.00 H new ATOM 0 HB3 ASP A 17 8.931 -3.564 0.054 1.00 0.00 H new ATOM 265 N VAL A 18 6.296 -4.947 0.846 1.00 0.00 N ATOM 266 CA VAL A 18 5.649 -6.252 0.940 1.00 0.00 C ATOM 267 C VAL A 18 4.145 -6.186 0.637 1.00 0.00 C ATOM 268 O VAL A 18 3.592 -7.148 0.109 1.00 0.00 O ATOM 269 CB VAL A 18 5.947 -6.873 2.318 1.00 0.00 C ATOM 270 CG1 VAL A 18 5.243 -6.132 3.463 1.00 0.00 C ATOM 271 CG2 VAL A 18 5.569 -8.359 2.357 1.00 0.00 C ATOM 0 H VAL A 18 6.823 -4.702 1.684 1.00 0.00 H new ATOM 0 HA VAL A 18 6.066 -6.902 0.170 1.00 0.00 H new ATOM 0 HB VAL A 18 7.022 -6.774 2.465 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.487 -6.611 4.411 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.576 -5.094 3.484 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.165 -6.163 3.308 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.792 -8.765 3.343 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.504 -8.469 2.152 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.142 -8.900 1.604 1.00 0.00 H new ATOM 281 N CYS A 19 3.489 -5.060 0.955 1.00 0.00 N ATOM 282 CA CYS A 19 2.077 -4.823 0.673 1.00 0.00 C ATOM 283 C CYS A 19 1.756 -4.902 -0.819 1.00 0.00 C ATOM 284 O CYS A 19 0.642 -5.273 -1.185 1.00 0.00 O ATOM 285 CB CYS A 19 1.672 -3.443 1.200 1.00 0.00 C ATOM 286 SG CYS A 19 1.698 -3.277 2.999 1.00 0.00 S ATOM 0 H CYS A 19 3.941 -4.276 1.425 1.00 0.00 H new ATOM 0 HA CYS A 19 1.513 -5.609 1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.340 -2.696 0.771 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.668 -3.214 0.843 1.00 0.00 H new ATOM 291 N TYR A 20 2.719 -4.541 -1.672 1.00 0.00 N ATOM 292 CA TYR A 20 2.536 -4.385 -3.105 1.00 0.00 C ATOM 293 C TYR A 20 3.040 -5.652 -3.792 1.00 0.00 C ATOM 294 O TYR A 20 2.307 -6.255 -4.573 1.00 0.00 O ATOM 295 CB TYR A 20 3.279 -3.128 -3.581 1.00 0.00 C ATOM 296 CG TYR A 20 2.875 -1.860 -2.846 1.00 0.00 C ATOM 297 CD1 TYR A 20 3.426 -1.579 -1.583 1.00 0.00 C ATOM 298 CD2 TYR A 20 1.926 -0.978 -3.398 1.00 0.00 C ATOM 299 CE1 TYR A 20 3.030 -0.438 -0.873 1.00 0.00 C ATOM 300 CE2 TYR A 20 1.548 0.182 -2.698 1.00 0.00 C ATOM 301 CZ TYR A 20 2.108 0.457 -1.437 1.00 0.00 C ATOM 302 OH TYR A 20 1.765 1.587 -0.755 1.00 0.00 O ATOM 0 H TYR A 20 3.673 -4.345 -1.369 1.00 0.00 H new ATOM 0 HA TYR A 20 1.484 -4.252 -3.358 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.351 -3.282 -3.457 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.097 -2.992 -4.647 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.160 -2.248 -1.157 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.487 -1.193 -4.361 1.00 0.00 H new ATOM 0 HE1 TYR A 20 3.435 -0.247 0.110 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.828 0.862 -3.129 1.00 0.00 H new ATOM 0 HH TYR A 20 0.907 1.923 -1.089 1.00 0.00 H new ATOM 312 N VAL A 21 4.270 -6.072 -3.469 1.00 0.00 N ATOM 313 CA VAL A 21 4.805 -7.369 -3.869 1.00 0.00 C ATOM 314 C VAL A 21 4.518 -8.381 -2.754 1.00 0.00 C ATOM 315 O VAL A 21 5.426 -8.941 -2.146 1.00 0.00 O ATOM 316 CB VAL A 21 6.295 -7.264 -4.252 1.00 0.00 C ATOM 317 CG1 VAL A 21 6.442 -6.543 -5.598 1.00 0.00 C ATOM 318 CG2 VAL A 21 7.152 -6.533 -3.211 1.00 0.00 C ATOM 0 H VAL A 21 4.922 -5.513 -2.919 1.00 0.00 H new ATOM 0 HA VAL A 21 4.310 -7.725 -4.773 1.00 0.00 H new ATOM 0 HB VAL A 21 6.659 -8.290 -4.310 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.498 -6.474 -5.860 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.912 -7.102 -6.370 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.020 -5.541 -5.522 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.187 -6.499 -3.551 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.779 -5.517 -3.082 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.099 -7.063 -2.260 1.00 0.00 H new