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= -0.264 X(o=-0.26,f=-0.47) USER MOD Single : A 8 TYR OH : rot 3:sc= 0.617 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 156:sc= 0.506 USER MOD ----------------------------------------------------------------- ATOM 36 N CYS A 3 -2.657 -5.363 2.800 1.00 0.00 N ATOM 37 CA CYS A 3 -2.593 -4.183 3.655 1.00 0.00 C ATOM 38 C CYS A 3 -3.827 -3.303 3.396 1.00 0.00 C ATOM 39 O CYS A 3 -4.582 -3.595 2.469 1.00 0.00 O ATOM 40 CB CYS A 3 -1.288 -3.440 3.335 1.00 0.00 C ATOM 41 SG CYS A 3 0.233 -4.409 3.536 1.00 0.00 S ATOM 0 HA CYS A 3 -2.597 -4.454 4.711 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.337 -3.082 2.306 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.225 -2.560 3.976 1.00 0.00 H new ATOM 46 N PRO A 4 -4.069 -2.237 4.184 1.00 0.00 N ATOM 47 CA PRO A 4 -5.222 -1.356 4.013 1.00 0.00 C ATOM 48 C PRO A 4 -5.314 -0.695 2.634 1.00 0.00 C ATOM 49 O PRO A 4 -4.340 -0.652 1.884 1.00 0.00 O ATOM 50 CB PRO A 4 -5.093 -0.296 5.107 1.00 0.00 C ATOM 51 CG PRO A 4 -4.338 -1.034 6.208 1.00 0.00 C ATOM 52 CD PRO A 4 -3.354 -1.876 5.400 1.00 0.00 C ATOM 0 HA PRO A 4 -6.137 -1.943 4.089 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.545 0.580 4.759 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.068 0.053 5.449 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.829 -0.348 6.886 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.000 -1.650 6.816 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.449 -1.313 5.172 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.047 -2.763 5.954 1.00 0.00 H new ATOM 60 N HIS A 5 -6.504 -0.169 2.315 1.00 0.00 N ATOM 61 CA HIS A 5 -6.818 0.415 1.016 1.00 0.00 C ATOM 62 C HIS A 5 -5.894 1.588 0.666 1.00 0.00 C ATOM 63 O HIS A 5 -5.498 1.733 -0.489 1.00 0.00 O ATOM 64 CB HIS A 5 -8.291 0.849 0.977 1.00 0.00 C ATOM 65 CG HIS A 5 -8.559 2.140 1.710 1.00 0.00 C ATOM 66 ND1 HIS A 5 -8.554 3.367 1.061 1.00 0.00 N ATOM 67 CD2 HIS A 5 -8.723 2.435 3.042 1.00 0.00 C ATOM 68 CE1 HIS A 5 -8.687 4.317 2.001 1.00 0.00 C ATOM 69 NE2 HIS A 5 -8.797 3.813 3.232 1.00 0.00 N ATOM 0 H HIS A 5 -7.286 -0.140 2.969 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.651 -0.352 0.260 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.601 0.960 -0.062 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.905 0.060 1.411 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.786 1.701 3.832 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.703 5.375 1.784 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -8.909 4.320 4.110 1.00 0.00 H new ATOM 77 N PHE A 6 -5.569 2.429 1.660 1.00 0.00 N ATOM 78 CA PHE A 6 -4.833 3.670 1.462 1.00 0.00 C ATOM 79 C PHE A 6 -3.421 3.445 0.914 1.00 0.00 C ATOM 80 O PHE A 6 -2.833 4.361 0.342 1.00 0.00 O ATOM 81 CB PHE A 6 -4.833 4.512 2.743 1.00 0.00 C ATOM 82 CG PHE A 6 -4.335 3.817 3.998 1.00 0.00 C ATOM 83 CD1 PHE A 6 -2.960 3.574 4.182 1.00 0.00 C ATOM 84 CD2 PHE A 6 -5.247 3.465 5.012 1.00 0.00 C ATOM 85 CE1 PHE A 6 -2.506 2.957 5.360 1.00 0.00 C ATOM 86 CE2 PHE A 6 -4.788 2.866 6.198 1.00 0.00 C ATOM 87 CZ PHE A 6 -3.417 2.612 6.372 1.00 0.00 C ATOM 0 H PHE A 6 -5.817 2.256 2.634 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.357 4.235 0.691 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.218 5.396 2.573 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.850 4.861 2.924 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.254 3.862 3.417 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.302 3.656 4.878 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.454 2.748 5.488 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.489 2.601 6.976 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.064 2.152 7.283 1.00 0.00 H new ATOM 97 N CYS A 7 -2.887 2.229 1.071 1.00 0.00 N ATOM 98 CA CYS A 7 -1.626 1.816 0.478 1.00 0.00 C ATOM 99 C CYS A 7 -1.669 1.944 -1.046 1.00 0.00 C ATOM 100 O CYS A 7 -0.688 2.363 -1.657 1.00 0.00 O ATOM 101 CB CYS A 7 -1.338 0.366 0.882 1.00 0.00 C ATOM 102 SG CYS A 7 -1.259 0.053 2.661 1.00 0.00 S ATOM 0 H CYS A 7 -3.332 1.497 1.625 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.831 2.466 0.843 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.110 -0.272 0.453 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.390 0.064 0.436 1.00 0.00 H new ATOM 107 N TYR A 8 -2.805 1.581 -1.655 1.00 0.00 N ATOM 108 CA TYR A 8 -2.956 1.450 -3.097 1.00 0.00 C ATOM 109 C TYR A 8 -3.628 2.702 -3.661 1.00 0.00 C ATOM 110 O TYR A 8 -4.676 2.620 -4.300 1.00 0.00 O ATOM 111 CB TYR A 8 -3.752 0.173 -3.398 1.00 0.00 C ATOM 112 CG TYR A 8 -3.257 -1.035 -2.627 1.00 0.00 C ATOM 113 CD1 TYR A 8 -2.083 -1.702 -3.023 1.00 0.00 C ATOM 114 CD2 TYR A 8 -3.936 -1.446 -1.466 1.00 0.00 C ATOM 115 CE1 TYR A 8 -1.608 -2.793 -2.275 1.00 0.00 C ATOM 116 CE2 TYR A 8 -3.456 -2.530 -0.716 1.00 0.00 C ATOM 117 CZ TYR A 8 -2.284 -3.194 -1.110 1.00 0.00 C ATOM 118 OH TYR A 8 -1.806 -4.225 -0.357 1.00 0.00 O ATOM 0 H TYR A 8 -3.660 1.367 -1.141 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.983 1.363 -3.581 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.802 0.343 -3.160 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.697 -0.038 -4.466 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.547 -1.376 -3.902 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.829 -0.926 -1.151 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.723 -3.323 -2.596 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.989 -2.854 0.166 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.964 -4.548 -0.741 1.00 0.00 H new ATOM 128 N GLU A 9 -3.006 3.860 -3.417 1.00 0.00 N ATOM 129 CA GLU A 9 -3.443 5.158 -3.913 1.00 0.00 C ATOM 130 C GLU A 9 -2.321 5.791 -4.734 1.00 0.00 C ATOM 131 O GLU A 9 -1.194 5.301 -4.740 1.00 0.00 O ATOM 132 CB GLU A 9 -3.834 6.063 -2.740 1.00 0.00 C ATOM 133 CG GLU A 9 -5.027 5.507 -1.952 1.00 0.00 C ATOM 134 CD GLU A 9 -5.440 6.432 -0.808 1.00 0.00 C ATOM 135 OE1 GLU A 9 -4.543 7.092 -0.240 1.00 0.00 O ATOM 136 OE2 GLU A 9 -6.655 6.455 -0.511 1.00 0.00 O ATOM 0 H GLU A 9 -2.159 3.916 -2.851 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.317 5.030 -4.551 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.981 6.177 -2.071 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.080 7.056 -3.116 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.872 5.365 -2.626 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.771 4.526 -1.551 1.00 0.00 H new ATOM 143 N LEU A 10 -2.648 6.884 -5.431 1.00 0.00 N ATOM 144 CA LEU A 10 -1.722 7.626 -6.275 1.00 0.00 C ATOM 145 C LEU A 10 -1.083 8.783 -5.514 1.00 0.00 C ATOM 146 O LEU A 10 0.094 9.080 -5.712 1.00 0.00 O ATOM 147 CB LEU A 10 -2.459 8.168 -7.502 1.00 0.00 C ATOM 148 CG LEU A 10 -3.090 7.083 -8.393 1.00 0.00 C ATOM 149 CD1 LEU A 10 -3.821 7.758 -9.558 1.00 0.00 C ATOM 150 CD2 LEU A 10 -2.046 6.106 -8.948 1.00 0.00 C ATOM 0 H LEU A 10 -3.587 7.282 -5.420 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.932 6.944 -6.588 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.242 8.849 -7.169 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.761 8.753 -8.101 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.783 6.508 -7.779 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.271 6.997 -10.195 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.601 8.413 -9.168 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.112 8.346 -10.141 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.540 5.360 -9.570 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.318 6.653 -9.547 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.537 5.610 -8.122 1.00 0.00 H new ATOM 162 N ASP A 11 -1.865 9.442 -4.653 1.00 0.00 N ATOM 163 CA ASP A 11 -1.417 10.575 -3.852 1.00 0.00 C ATOM 164 C ASP A 11 -0.251 10.212 -2.926 1.00 0.00 C ATOM 165 O ASP A 11 0.532 11.089 -2.568 1.00 0.00 O ATOM 166 CB ASP A 11 -2.597 11.203 -3.092 1.00 0.00 C ATOM 167 CG ASP A 11 -3.211 10.324 -1.998 1.00 0.00 C ATOM 168 OD1 ASP A 11 -3.021 9.090 -2.052 1.00 0.00 O ATOM 169 OD2 ASP A 11 -3.875 10.914 -1.119 1.00 0.00 O ATOM 0 H ASP A 11 -2.842 9.196 -4.494 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.026 11.329 -4.536 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.262 12.136 -2.640 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.376 11.459 -3.810 1.00 0.00 H new ATOM 174 N TYR A 12 -0.130 8.930 -2.556 1.00 0.00 N ATOM 175 CA TYR A 12 0.969 8.403 -1.759 1.00 0.00 C ATOM 176 C TYR A 12 0.935 6.874 -1.755 1.00 0.00 C ATOM 177 O TYR A 12 -0.111 6.270 -1.989 1.00 0.00 O ATOM 178 CB TYR A 12 0.941 8.956 -0.325 1.00 0.00 C ATOM 179 CG TYR A 12 -0.340 8.702 0.450 1.00 0.00 C ATOM 180 CD1 TYR A 12 -0.586 7.435 1.009 1.00 0.00 C ATOM 181 CD2 TYR A 12 -1.263 9.743 0.656 1.00 0.00 C ATOM 182 CE1 TYR A 12 -1.745 7.207 1.768 1.00 0.00 C ATOM 183 CE2 TYR A 12 -2.427 9.514 1.411 1.00 0.00 C ATOM 184 CZ TYR A 12 -2.667 8.247 1.970 1.00 0.00 C ATOM 185 OH TYR A 12 -3.791 8.026 2.711 1.00 0.00 O ATOM 0 H TYR A 12 -0.814 8.219 -2.813 1.00 0.00 H new ATOM 0 HA TYR A 12 1.903 8.730 -2.215 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.773 8.521 0.230 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.113 10.032 -0.366 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.121 6.633 0.854 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.078 10.720 0.234 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.927 6.232 2.196 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.138 10.313 1.562 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.322 8.849 2.754 1.00 0.00 H new ATOM 195 N GLU A 13 2.094 6.267 -1.471 1.00 0.00 N ATOM 196 CA GLU A 13 2.278 4.832 -1.305 1.00 0.00 C ATOM 197 C GLU A 13 3.092 4.630 -0.023 1.00 0.00 C ATOM 198 O GLU A 13 4.230 4.165 -0.063 1.00 0.00 O ATOM 199 CB GLU A 13 2.988 4.236 -2.535 1.00 0.00 C ATOM 200 CG GLU A 13 2.245 4.469 -3.860 1.00 0.00 C ATOM 201 CD GLU A 13 2.455 5.871 -4.435 1.00 0.00 C ATOM 202 OE1 GLU A 13 3.632 6.285 -4.521 1.00 0.00 O ATOM 203 OE2 GLU A 13 1.438 6.509 -4.783 1.00 0.00 O ATOM 0 H GLU A 13 2.961 6.790 -1.347 1.00 0.00 H new ATOM 0 HA GLU A 13 1.321 4.316 -1.221 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.986 4.667 -2.610 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.114 3.164 -2.385 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.578 3.731 -4.590 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.179 4.304 -3.704 1.00 0.00 H new ATOM 210 N LEU A 14 2.503 4.999 1.122 1.00 0.00 N ATOM 211 CA LEU A 14 3.202 5.092 2.399 1.00 0.00 C ATOM 212 C LEU A 14 3.456 3.747 3.086 1.00 0.00 C ATOM 213 O LEU A 14 4.132 3.718 4.114 1.00 0.00 O ATOM 214 CB LEU A 14 2.490 6.109 3.313 1.00 0.00 C ATOM 215 CG LEU A 14 1.082 5.740 3.822 1.00 0.00 C ATOM 216 CD1 LEU A 14 1.094 4.706 4.957 1.00 0.00 C ATOM 217 CD2 LEU A 14 0.421 7.010 4.376 1.00 0.00 C ATOM 0 H LEU A 14 1.515 5.243 1.182 1.00 0.00 H new ATOM 0 HA LEU A 14 4.206 5.458 2.184 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.126 6.286 4.180 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.417 7.053 2.774 1.00 0.00 H new ATOM 0 HG LEU A 14 0.544 5.309 2.978 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.071 4.493 5.266 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.566 3.788 4.608 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.654 5.102 5.804 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.577 6.771 4.742 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.022 7.406 5.195 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.348 7.757 3.585 1.00 0.00 H new ATOM 229 N CYS A 15 2.926 2.640 2.549 1.00 0.00 N ATOM 230 CA CYS A 15 2.977 1.337 3.202 1.00 0.00 C ATOM 231 C CYS A 15 4.247 0.574 2.805 1.00 0.00 C ATOM 232 O CYS A 15 4.839 0.888 1.773 1.00 0.00 O ATOM 233 CB CYS A 15 1.724 0.538 2.835 1.00 0.00 C ATOM 234 SG CYS A 15 0.178 1.357 3.295 1.00 0.00 S ATOM 0 H CYS A 15 2.450 2.629 1.647 1.00 0.00 H new ATOM 0 HA CYS A 15 3.006 1.481 4.282 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.722 0.355 1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.769 -0.435 3.324 1.00 0.00 H new ATOM 239 N PRO A 16 4.677 -0.424 3.601 1.00 0.00 N ATOM 240 CA PRO A 16 5.821 -1.275 3.294 1.00 0.00 C ATOM 241 C PRO A 16 5.754 -1.946 1.919 1.00 0.00 C ATOM 242 O PRO A 16 4.678 -2.118 1.348 1.00 0.00 O ATOM 243 CB PRO A 16 5.853 -2.331 4.402 1.00 0.00 C ATOM 244 CG PRO A 16 5.247 -1.596 5.591 1.00 0.00 C ATOM 245 CD PRO A 16 4.165 -0.747 4.927 1.00 0.00 C ATOM 0 HA PRO A 16 6.724 -0.666 3.253 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.273 -3.214 4.135 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.869 -2.667 4.610 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.830 -2.285 6.326 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.984 -0.983 6.110 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.224 -1.293 4.861 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.969 0.158 5.502 1.00 0.00 H new ATOM 253 N ASP A 17 6.927 -2.334 1.405 1.00 0.00 N ATOM 254 CA ASP A 17 7.103 -2.932 0.086 1.00 0.00 C ATOM 255 C ASP A 17 6.260 -4.195 -0.099 1.00 0.00 C ATOM 256 O ASP A 17 5.677 -4.388 -1.163 1.00 0.00 O ATOM 257 CB ASP A 17 8.586 -3.242 -0.148 1.00 0.00 C ATOM 258 CG ASP A 17 9.441 -1.978 -0.104 1.00 0.00 C ATOM 259 OD1 ASP A 17 9.872 -1.622 1.014 1.00 0.00 O ATOM 260 OD2 ASP A 17 9.644 -1.389 -1.188 1.00 0.00 O ATOM 0 H ASP A 17 7.805 -2.235 1.915 1.00 0.00 H new ATOM 0 HA ASP A 17 6.757 -2.209 -0.652 1.00 0.00 H new ATOM 0 HB2 ASP A 17 8.935 -3.944 0.609 1.00 0.00 H new ATOM 0 HB3 ASP A 17 8.708 -3.730 -1.115 1.00 0.00 H new ATOM 265 N VAL A 18 6.200 -5.049 0.933 1.00 0.00 N ATOM 266 CA VAL A 18 5.488 -6.323 0.909 1.00 0.00 C ATOM 267 C VAL A 18 4.005 -6.166 0.548 1.00 0.00 C ATOM 268 O VAL A 18 3.423 -7.075 -0.041 1.00 0.00 O ATOM 269 CB VAL A 18 5.703 -7.071 2.238 1.00 0.00 C ATOM 270 CG1 VAL A 18 5.058 -6.357 3.432 1.00 0.00 C ATOM 271 CG2 VAL A 18 5.184 -8.512 2.161 1.00 0.00 C ATOM 0 H VAL A 18 6.658 -4.863 1.825 1.00 0.00 H new ATOM 0 HA VAL A 18 5.909 -6.931 0.109 1.00 0.00 H new ATOM 0 HB VAL A 18 6.781 -7.085 2.399 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.242 -6.930 4.341 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.489 -5.361 3.537 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.984 -6.272 3.268 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.352 -9.011 3.116 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.117 -8.503 1.939 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.714 -9.048 1.374 1.00 0.00 H new ATOM 281 N CYS A 19 3.394 -5.019 0.880 1.00 0.00 N ATOM 282 CA CYS A 19 2.013 -4.718 0.521 1.00 0.00 C ATOM 283 C CYS A 19 1.809 -4.766 -0.993 1.00 0.00 C ATOM 284 O CYS A 19 0.752 -5.186 -1.458 1.00 0.00 O ATOM 285 CB CYS A 19 1.619 -3.337 1.053 1.00 0.00 C ATOM 286 SG CYS A 19 1.702 -3.158 2.852 1.00 0.00 S ATOM 0 H CYS A 19 3.852 -4.275 1.407 1.00 0.00 H new ATOM 0 HA CYS A 19 1.377 -5.478 0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.270 -2.590 0.598 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.603 -3.115 0.727 1.00 0.00 H new ATOM 291 N TYR A 20 2.824 -4.343 -1.755 1.00 0.00 N ATOM 292 CA TYR A 20 2.751 -4.165 -3.196 1.00 0.00 C ATOM 293 C TYR A 20 3.354 -5.383 -3.896 1.00 0.00 C ATOM 294 O TYR A 20 2.795 -5.873 -4.875 1.00 0.00 O ATOM 295 CB TYR A 20 3.520 -2.893 -3.586 1.00 0.00 C ATOM 296 CG TYR A 20 3.327 -1.698 -2.667 1.00 0.00 C ATOM 297 CD1 TYR A 20 2.036 -1.232 -2.355 1.00 0.00 C ATOM 298 CD2 TYR A 20 4.449 -1.040 -2.127 1.00 0.00 C ATOM 299 CE1 TYR A 20 1.872 -0.102 -1.540 1.00 0.00 C ATOM 300 CE2 TYR A 20 4.283 0.074 -1.288 1.00 0.00 C ATOM 301 CZ TYR A 20 2.992 0.544 -0.995 1.00 0.00 C ATOM 302 OH TYR A 20 2.823 1.626 -0.184 1.00 0.00 O ATOM 0 H TYR A 20 3.739 -4.111 -1.369 1.00 0.00 H new ATOM 0 HA TYR A 20 1.710 -4.064 -3.504 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.583 -3.131 -3.624 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.221 -2.605 -4.594 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.169 -1.746 -2.744 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.443 -1.394 -2.359 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.880 0.272 -1.331 1.00 0.00 H new ATOM 0 HE2 TYR A 20 5.147 0.569 -0.869 1.00 0.00 H new ATOM 0 HH TYR A 20 3.604 1.722 0.400 1.00 0.00 H new ATOM 312 N VAL A 21 4.495 -5.865 -3.385 1.00 0.00 N ATOM 313 CA VAL A 21 5.233 -7.003 -3.908 1.00 0.00 C ATOM 314 C VAL A 21 5.731 -7.841 -2.725 1.00 0.00 C ATOM 315 O VAL A 21 6.876 -7.737 -2.294 1.00 0.00 O ATOM 316 CB VAL A 21 6.325 -6.516 -4.885 1.00 0.00 C ATOM 317 CG1 VAL A 21 7.285 -5.463 -4.307 1.00 0.00 C ATOM 318 CG2 VAL A 21 7.116 -7.690 -5.477 1.00 0.00 C ATOM 0 H VAL A 21 4.939 -5.451 -2.565 1.00 0.00 H new ATOM 0 HA VAL A 21 4.605 -7.664 -4.505 1.00 0.00 H new ATOM 0 HB VAL A 21 5.774 -6.012 -5.679 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.016 -5.182 -5.065 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.719 -4.582 -4.005 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.801 -5.878 -3.441 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.876 -7.309 -6.160 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.597 -8.247 -4.673 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.438 -8.349 -6.019 1.00 0.00 H new