USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 126 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 Set 1.1: A 8 CYS SG : rot -87:sc= -2.19 USER MOD Set 1.2: A 10 CYS SG : rot -102:sc= -0.644 USER MOD Set 1.3: A 19 CYS SG : rot -162:sc= 0.0744 USER MOD Set 1.4: A 20 HIS : no HE2:sc= 0.217 K(o=-2.5,f=-4.8) USER MOD Set 2.1: A 5 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Set 2.2: A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 41 N GLY A 3 5.460 -1.804 -1.877 1.00 0.00 N ATOM 42 CA GLY A 3 4.826 -0.895 -2.808 1.00 0.00 C ATOM 43 C GLY A 3 3.467 -0.454 -2.306 1.00 0.00 C ATOM 44 O GLY A 3 2.447 -1.004 -2.708 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.462 -0.022 -2.958 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.718 -1.381 -3.778 1.00 0.00 H new ATOM 48 N ARG A 4 3.467 0.526 -1.402 1.00 0.00 N ATOM 49 CA ARG A 4 2.235 1.048 -0.799 1.00 0.00 C ATOM 50 C ARG A 4 1.055 1.061 -1.774 1.00 0.00 C ATOM 51 O ARG A 4 -0.092 0.890 -1.364 1.00 0.00 O ATOM 52 CB ARG A 4 2.449 2.458 -0.231 1.00 0.00 C ATOM 53 CG ARG A 4 3.570 3.249 -0.890 1.00 0.00 C ATOM 54 CD ARG A 4 4.275 4.140 0.116 1.00 0.00 C ATOM 55 NE ARG A 4 3.837 5.531 0.018 1.00 0.00 N ATOM 56 CZ ARG A 4 4.516 6.558 0.522 1.00 0.00 C ATOM 57 NH1 ARG A 4 5.663 6.357 1.160 1.00 0.00 N ATOM 58 NH2 ARG A 4 4.047 7.792 0.389 1.00 0.00 N ATOM 0 H ARG A 4 4.316 0.981 -1.066 1.00 0.00 H new ATOM 0 HA ARG A 4 1.986 0.364 0.012 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.520 3.019 -0.331 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.659 2.377 0.835 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.288 2.563 -1.339 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.164 3.858 -1.698 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.085 3.770 1.124 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.352 4.087 -0.045 1.00 0.00 H new ATOM 0 HE ARG A 4 2.960 5.726 -0.465 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.029 5.411 1.266 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.179 7.149 1.544 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.166 7.953 -0.099 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.567 8.580 0.775 1.00 0.00 H new ATOM 72 N ASN A 5 1.334 1.261 -3.057 1.00 0.00 N ATOM 73 CA ASN A 5 0.285 1.292 -4.074 1.00 0.00 C ATOM 74 C ASN A 5 -0.390 -0.076 -4.238 1.00 0.00 C ATOM 75 O ASN A 5 -1.341 -0.213 -5.008 1.00 0.00 O ATOM 76 CB ASN A 5 0.862 1.747 -5.415 1.00 0.00 C ATOM 77 CG ASN A 5 -0.159 2.471 -6.269 1.00 0.00 C ATOM 78 OD1 ASN A 5 -0.631 3.551 -5.913 1.00 0.00 O ATOM 79 ND2 ASN A 5 -0.507 1.877 -7.405 1.00 0.00 N ATOM 0 H ASN A 5 2.277 1.404 -3.419 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.472 2.003 -3.741 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.713 2.404 -5.237 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.237 0.880 -5.959 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.191 2.316 -8.021 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.090 0.982 -7.661 1.00 0.00 H new ATOM 86 N ASP A 6 0.102 -1.081 -3.516 1.00 0.00 N ATOM 87 CA ASP A 6 -0.456 -2.425 -3.590 1.00 0.00 C ATOM 88 C ASP A 6 -1.345 -2.703 -2.379 1.00 0.00 C ATOM 89 O ASP A 6 -1.062 -2.241 -1.273 1.00 0.00 O ATOM 90 CB ASP A 6 0.675 -3.458 -3.662 1.00 0.00 C ATOM 91 CG ASP A 6 0.179 -4.888 -3.555 1.00 0.00 C ATOM 92 OD1 ASP A 6 -0.083 -5.341 -2.421 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.054 -5.553 -4.605 1.00 0.00 O ATOM 0 H ASP A 6 0.888 -0.987 -2.872 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.065 -2.500 -4.491 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.213 -3.335 -4.602 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.387 -3.265 -2.860 1.00 0.00 H new ATOM 98 N PRO A 7 -2.435 -3.464 -2.570 1.00 0.00 N ATOM 99 CA PRO A 7 -3.364 -3.805 -1.491 1.00 0.00 C ATOM 100 C PRO A 7 -2.642 -4.295 -0.238 1.00 0.00 C ATOM 101 O PRO A 7 -1.902 -5.277 -0.283 1.00 0.00 O ATOM 102 CB PRO A 7 -4.232 -4.926 -2.087 1.00 0.00 C ATOM 103 CG PRO A 7 -3.598 -5.282 -3.395 1.00 0.00 C ATOM 104 CD PRO A 7 -2.854 -4.060 -3.843 1.00 0.00 C ATOM 0 HA PRO A 7 -3.940 -2.938 -1.168 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.267 -5.789 -1.422 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.260 -4.591 -2.229 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.923 -6.130 -3.283 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.352 -5.570 -4.128 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.002 -4.312 -4.474 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.489 -3.386 -4.418 1.00 0.00 H new ATOM 112 N CYS A 8 -2.866 -3.595 0.874 1.00 0.00 N ATOM 113 CA CYS A 8 -2.247 -3.936 2.158 1.00 0.00 C ATOM 114 C CYS A 8 -2.129 -5.452 2.345 1.00 0.00 C ATOM 115 O CYS A 8 -3.077 -6.192 2.083 1.00 0.00 O ATOM 116 CB CYS A 8 -3.065 -3.337 3.304 1.00 0.00 C ATOM 117 SG CYS A 8 -2.117 -3.028 4.811 1.00 0.00 S ATOM 0 H CYS A 8 -3.478 -2.780 0.912 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.240 -3.518 2.164 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.507 -2.399 2.968 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.889 -4.012 3.538 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.104 -4.102 5.544 1.00 0.00 H new ATOM 122 N PRO A 9 -0.957 -5.934 2.799 1.00 0.00 N ATOM 123 CA PRO A 9 -0.722 -7.368 3.014 1.00 0.00 C ATOM 124 C PRO A 9 -1.626 -7.959 4.093 1.00 0.00 C ATOM 125 O PRO A 9 -1.829 -9.172 4.146 1.00 0.00 O ATOM 126 CB PRO A 9 0.746 -7.433 3.456 1.00 0.00 C ATOM 127 CG PRO A 9 1.057 -6.068 3.961 1.00 0.00 C ATOM 128 CD PRO A 9 0.230 -5.127 3.135 1.00 0.00 C ATOM 0 HA PRO A 9 -0.939 -7.947 2.116 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.891 -8.184 4.233 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.397 -7.704 2.625 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.812 -5.978 5.019 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.119 -5.846 3.860 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.037 -4.229 3.693 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.762 -4.801 2.241 1.00 0.00 H new ATOM 136 N CYS A 10 -2.167 -7.099 4.953 1.00 0.00 N ATOM 137 CA CYS A 10 -3.046 -7.548 6.028 1.00 0.00 C ATOM 138 C CYS A 10 -4.239 -8.321 5.471 1.00 0.00 C ATOM 139 O CYS A 10 -4.730 -9.261 6.097 1.00 0.00 O ATOM 140 CB CYS A 10 -3.531 -6.356 6.856 1.00 0.00 C ATOM 141 SG CYS A 10 -4.673 -5.257 5.984 1.00 0.00 S ATOM 0 H CYS A 10 -2.012 -6.091 4.926 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.475 -8.216 6.673 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.020 -6.729 7.756 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.666 -5.778 7.180 1.00 0.00 H new ATOM 0 HG CYS A 10 -4.036 -4.195 5.588 1.00 0.00 H new ATOM 146 N GLY A 11 -4.700 -7.918 4.292 1.00 0.00 N ATOM 147 CA GLY A 11 -5.831 -8.584 3.670 1.00 0.00 C ATOM 148 C GLY A 11 -7.150 -7.904 3.981 1.00 0.00 C ATOM 149 O GLY A 11 -8.183 -8.564 4.096 1.00 0.00 O ATOM 0 H GLY A 11 -4.311 -7.142 3.756 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.685 -8.609 2.590 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.871 -9.619 4.010 1.00 0.00 H new ATOM 153 N SER A 12 -7.117 -6.583 4.117 1.00 0.00 N ATOM 154 CA SER A 12 -8.320 -5.816 4.417 1.00 0.00 C ATOM 155 C SER A 12 -9.018 -5.376 3.134 1.00 0.00 C ATOM 156 O SER A 12 -10.240 -5.470 3.017 1.00 0.00 O ATOM 157 CB SER A 12 -7.973 -4.592 5.267 1.00 0.00 C ATOM 158 OG SER A 12 -9.139 -4.003 5.815 1.00 0.00 O ATOM 0 H SER A 12 -6.271 -6.021 4.024 1.00 0.00 H new ATOM 0 HA SER A 12 -8.999 -6.458 4.978 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.297 -4.884 6.071 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.445 -3.860 4.657 1.00 0.00 H new ATOM 0 HG SER A 12 -8.889 -3.224 6.355 1.00 0.00 H new ATOM 164 N GLY A 13 -8.235 -4.896 2.174 1.00 0.00 N ATOM 165 CA GLY A 13 -8.794 -4.448 0.913 1.00 0.00 C ATOM 166 C GLY A 13 -8.196 -3.135 0.448 1.00 0.00 C ATOM 167 O GLY A 13 -8.130 -2.865 -0.751 1.00 0.00 O ATOM 0 H GLY A 13 -7.221 -4.809 2.247 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.625 -5.210 0.153 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.873 -4.336 1.017 1.00 0.00 H new ATOM 171 N LYS A 14 -7.760 -2.317 1.400 1.00 0.00 N ATOM 172 CA LYS A 14 -7.163 -1.024 1.084 1.00 0.00 C ATOM 173 C LYS A 14 -5.656 -1.155 0.893 1.00 0.00 C ATOM 174 O LYS A 14 -5.033 -2.082 1.411 1.00 0.00 O ATOM 175 CB LYS A 14 -7.459 -0.018 2.197 1.00 0.00 C ATOM 176 CG LYS A 14 -8.932 0.073 2.558 1.00 0.00 C ATOM 177 CD LYS A 14 -9.163 1.030 3.717 1.00 0.00 C ATOM 178 CE LYS A 14 -9.538 2.419 3.225 1.00 0.00 C ATOM 179 NZ LYS A 14 -11.010 2.644 3.264 1.00 0.00 N ATOM 0 H LYS A 14 -7.809 -2.526 2.397 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.602 -0.666 0.152 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.892 -0.295 3.086 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.108 0.967 1.888 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.501 0.407 1.690 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.305 -0.917 2.822 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.956 0.643 4.357 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.261 1.090 4.327 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.040 3.169 3.840 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.177 2.552 2.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.224 3.602 2.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.484 1.945 2.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.351 2.542 4.241 1.00 0.00 H new ATOM 193 N LYS A 15 -5.074 -0.219 0.150 1.00 0.00 N ATOM 194 CA LYS A 15 -3.639 -0.230 -0.103 1.00 0.00 C ATOM 195 C LYS A 15 -2.872 0.208 1.141 1.00 0.00 C ATOM 196 O LYS A 15 -3.436 0.828 2.041 1.00 0.00 O ATOM 197 CB LYS A 15 -3.296 0.684 -1.282 1.00 0.00 C ATOM 198 CG LYS A 15 -3.548 0.048 -2.638 1.00 0.00 C ATOM 199 CD LYS A 15 -5.033 -0.169 -2.885 1.00 0.00 C ATOM 200 CE LYS A 15 -5.791 1.148 -2.918 1.00 0.00 C ATOM 201 NZ LYS A 15 -6.864 1.146 -3.949 1.00 0.00 N ATOM 0 H LYS A 15 -5.574 0.555 -0.287 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.344 -1.249 -0.353 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.883 1.599 -1.204 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.247 0.972 -1.214 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.137 0.685 -3.422 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.025 -0.907 -2.696 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.173 -0.694 -3.830 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.444 -0.807 -2.102 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.229 1.339 -1.938 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.095 1.962 -3.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.357 2.062 -3.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.444 0.989 -4.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.543 0.386 -3.742 1.00 0.00 H new ATOM 215 N TYR A 16 -1.585 -0.123 1.187 1.00 0.00 N ATOM 216 CA TYR A 16 -0.736 0.232 2.322 1.00 0.00 C ATOM 217 C TYR A 16 -0.936 1.689 2.742 1.00 0.00 C ATOM 218 O TYR A 16 -1.321 1.971 3.875 1.00 0.00 O ATOM 219 CB TYR A 16 0.731 -0.007 1.962 1.00 0.00 C ATOM 220 CG TYR A 16 1.549 -0.618 3.075 1.00 0.00 C ATOM 221 CD1 TYR A 16 1.039 -1.646 3.856 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.835 -0.165 3.341 1.00 0.00 C ATOM 223 CE1 TYR A 16 1.787 -2.207 4.874 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.590 -0.720 4.358 1.00 0.00 C ATOM 225 CZ TYR A 16 3.061 -1.741 5.120 1.00 0.00 C ATOM 226 OH TYR A 16 3.809 -2.297 6.133 1.00 0.00 O ATOM 0 H TYR A 16 -1.105 -0.638 0.449 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.019 -0.400 3.164 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.778 -0.660 1.091 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.182 0.942 1.673 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.042 -2.013 3.665 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.252 0.633 2.744 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.376 -3.006 5.473 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.588 -0.356 4.554 1.00 0.00 H new ATOM 0 HH TYR A 16 4.683 -1.856 6.174 1.00 0.00 H new ATOM 236 N LYS A 17 -0.664 2.608 1.820 1.00 0.00 N ATOM 237 CA LYS A 17 -0.803 4.038 2.090 1.00 0.00 C ATOM 238 C LYS A 17 -2.179 4.372 2.662 1.00 0.00 C ATOM 239 O LYS A 17 -2.342 5.372 3.362 1.00 0.00 O ATOM 240 CB LYS A 17 -0.564 4.841 0.812 1.00 0.00 C ATOM 241 CG LYS A 17 -1.478 4.442 -0.337 1.00 0.00 C ATOM 242 CD LYS A 17 -0.729 4.407 -1.660 1.00 0.00 C ATOM 243 CE LYS A 17 -0.225 5.787 -2.051 1.00 0.00 C ATOM 244 NZ LYS A 17 0.640 5.740 -3.261 1.00 0.00 N ATOM 0 H LYS A 17 -0.345 2.388 0.876 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.054 4.308 2.835 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.705 5.900 1.027 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.473 4.714 0.501 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.909 3.461 -0.136 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.307 5.147 -0.406 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.113 3.719 -1.585 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.385 4.023 -2.441 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.074 6.444 -2.237 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.335 6.218 -1.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.963 6.701 -3.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.464 5.133 -3.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.098 5.353 -4.060 1.00 0.00 H new ATOM 258 N GLN A 18 -3.167 3.538 2.357 1.00 0.00 N ATOM 259 CA GLN A 18 -4.528 3.755 2.839 1.00 0.00 C ATOM 260 C GLN A 18 -4.771 3.025 4.153 1.00 0.00 C ATOM 261 O GLN A 18 -5.503 3.507 5.018 1.00 0.00 O ATOM 262 CB GLN A 18 -5.540 3.276 1.800 1.00 0.00 C ATOM 263 CG GLN A 18 -5.234 3.746 0.388 1.00 0.00 C ATOM 264 CD GLN A 18 -6.439 4.360 -0.298 1.00 0.00 C ATOM 265 OE1 GLN A 18 -7.372 3.656 -0.687 1.00 0.00 O ATOM 266 NE2 GLN A 18 -6.426 5.679 -0.450 1.00 0.00 N ATOM 0 H GLN A 18 -3.052 2.706 1.779 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.653 4.825 3.006 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.572 2.187 1.812 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.532 3.627 2.083 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.427 4.478 0.420 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.876 2.902 -0.202 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.632 6.223 -0.112 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -7.210 6.148 -0.904 1.00 0.00 H new ATOM 275 N CYS A 19 -4.168 1.851 4.287 1.00 0.00 N ATOM 276 CA CYS A 19 -4.335 1.041 5.483 1.00 0.00 C ATOM 277 C CYS A 19 -3.112 1.150 6.407 1.00 0.00 C ATOM 278 O CYS A 19 -2.782 2.244 6.868 1.00 0.00 O ATOM 279 CB CYS A 19 -4.610 -0.408 5.073 1.00 0.00 C ATOM 280 SG CYS A 19 -5.318 -1.432 6.386 1.00 0.00 S ATOM 0 H CYS A 19 -3.558 1.439 3.580 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.187 1.412 6.053 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.290 -0.409 4.221 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.677 -0.862 4.738 1.00 0.00 H new ATOM 0 HG CYS A 19 -5.158 -2.688 6.091 1.00 0.00 H new ATOM 285 N HIS A 20 -2.445 0.029 6.687 1.00 0.00 N ATOM 286 CA HIS A 20 -1.277 0.034 7.563 1.00 0.00 C ATOM 287 C HIS A 20 -0.204 0.991 7.051 1.00 0.00 C ATOM 288 O HIS A 20 0.339 1.793 7.811 1.00 0.00 O ATOM 289 CB HIS A 20 -0.698 -1.377 7.687 1.00 0.00 C ATOM 290 CG HIS A 20 -1.471 -2.261 8.617 1.00 0.00 C ATOM 291 ND1 HIS A 20 -2.552 -2.987 8.182 1.00 0.00 N ATOM 292 CD2 HIS A 20 -1.281 -2.498 9.938 1.00 0.00 C ATOM 293 CE1 HIS A 20 -2.994 -3.646 9.238 1.00 0.00 C ATOM 294 NE2 HIS A 20 -2.255 -3.381 10.326 1.00 0.00 N ATOM 0 H HIS A 20 -2.694 -0.890 6.320 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.601 0.377 8.546 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.670 -1.838 6.700 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.332 -1.309 8.036 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.935 -3.012 7.237 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.511 -2.073 10.564 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.843 -4.314 9.227 1.00 0.00 H new