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 90:sc= -2.12 USER MOD Set 1.2: A 10 CYS SG : rot -100:sc= -0.496 USER MOD Set 1.3: A 12 SER OG : rot 98:sc= 0.0713 USER MOD Set 1.4: A 19 CYS SG : rot -159:sc= 0.16 USER MOD Set 1.5: A 20 HIS : no HE2:sc= 0.338 K(o=-2.1,f=-5.1) USER MOD Single : A 5 ASN : amide:sc= -0.0245 X(o=-0.025,f=-0.059) 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 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc=-0.00152 X(o=-0.0015,f=0) USER MOD ----------------------------------------------------------------- ATOM 41 N GLY A 3 5.135 -2.264 -1.848 1.00 0.00 N ATOM 42 CA GLY A 3 4.507 -1.289 -2.715 1.00 0.00 C ATOM 43 C GLY A 3 3.355 -0.597 -2.019 1.00 0.00 C ATOM 44 O GLY A 3 2.237 -1.106 -2.005 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.244 -0.549 -3.027 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.147 -1.781 -3.618 1.00 0.00 H new ATOM 48 N ARG A 4 3.636 0.550 -1.413 1.00 0.00 N ATOM 49 CA ARG A 4 2.624 1.303 -0.683 1.00 0.00 C ATOM 50 C ARG A 4 1.325 1.445 -1.473 1.00 0.00 C ATOM 51 O ARG A 4 0.248 1.574 -0.891 1.00 0.00 O ATOM 52 CB ARG A 4 3.155 2.684 -0.317 1.00 0.00 C ATOM 53 CG ARG A 4 2.540 3.236 0.955 1.00 0.00 C ATOM 54 CD ARG A 4 3.298 4.450 1.459 1.00 0.00 C ATOM 55 NE ARG A 4 3.453 4.437 2.912 1.00 0.00 N ATOM 56 CZ ARG A 4 4.379 3.726 3.553 1.00 0.00 C ATOM 57 NH1 ARG A 4 5.233 2.969 2.874 1.00 0.00 N ATOM 58 NH2 ARG A 4 4.450 3.772 4.875 1.00 0.00 N ATOM 0 H ARG A 4 4.561 0.980 -1.413 1.00 0.00 H new ATOM 0 HA ARG A 4 2.400 0.741 0.224 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.237 2.632 -0.198 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.958 3.373 -1.138 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.500 3.506 0.770 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.537 2.463 1.724 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.281 4.483 0.990 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.771 5.356 1.159 1.00 0.00 H new ATOM 0 HE ARG A 4 2.815 5.006 3.468 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.182 2.930 1.856 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.940 2.427 3.370 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.796 4.352 5.401 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.159 3.228 5.367 1.00 0.00 H new ATOM 72 N ASN A 5 1.429 1.429 -2.796 1.00 0.00 N ATOM 73 CA ASN A 5 0.254 1.570 -3.652 1.00 0.00 C ATOM 74 C ASN A 5 -0.418 0.221 -3.918 1.00 0.00 C ATOM 75 O ASN A 5 -1.413 0.149 -4.640 1.00 0.00 O ATOM 76 CB ASN A 5 0.641 2.229 -4.977 1.00 0.00 C ATOM 77 CG ASN A 5 -0.546 2.866 -5.673 1.00 0.00 C ATOM 78 OD1 ASN A 5 -1.139 2.279 -6.578 1.00 0.00 O ATOM 79 ND2 ASN A 5 -0.898 4.076 -5.254 1.00 0.00 N ATOM 0 H ASN A 5 2.310 1.320 -3.299 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.461 2.203 -3.127 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.402 2.988 -4.794 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.087 1.483 -5.634 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.688 4.555 -5.686 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.378 4.526 -4.500 1.00 0.00 H new ATOM 86 N ASP A 6 0.129 -0.844 -3.341 1.00 0.00 N ATOM 87 CA ASP A 6 -0.417 -2.183 -3.522 1.00 0.00 C ATOM 88 C ASP A 6 -1.279 -2.580 -2.324 1.00 0.00 C ATOM 89 O ASP A 6 -0.985 -2.205 -1.190 1.00 0.00 O ATOM 90 CB ASP A 6 0.725 -3.190 -3.711 1.00 0.00 C ATOM 91 CG ASP A 6 0.247 -4.630 -3.726 1.00 0.00 C ATOM 92 OD1 ASP A 6 -0.079 -5.159 -2.642 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.200 -5.229 -4.821 1.00 0.00 O ATOM 0 H ASP A 6 0.953 -0.804 -2.742 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.046 -2.186 -4.412 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.242 -2.974 -4.646 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.452 -3.062 -2.909 1.00 0.00 H new ATOM 98 N PRO A 7 -2.358 -3.349 -2.561 1.00 0.00 N ATOM 99 CA PRO A 7 -3.262 -3.801 -1.504 1.00 0.00 C ATOM 100 C PRO A 7 -2.515 -4.266 -0.258 1.00 0.00 C ATOM 101 O PRO A 7 -1.718 -5.203 -0.312 1.00 0.00 O ATOM 102 CB PRO A 7 -4.025 -4.973 -2.149 1.00 0.00 C ATOM 103 CG PRO A 7 -3.437 -5.151 -3.515 1.00 0.00 C ATOM 104 CD PRO A 7 -2.787 -3.846 -3.870 1.00 0.00 C ATOM 0 HA PRO A 7 -3.912 -2.997 -1.159 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.916 -5.882 -1.557 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.092 -4.757 -2.209 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.709 -5.962 -3.522 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.209 -5.410 -4.239 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.946 -3.982 -4.550 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.483 -3.163 -4.357 1.00 0.00 H new ATOM 112 N CYS A 8 -2.784 -3.598 0.863 1.00 0.00 N ATOM 113 CA CYS A 8 -2.149 -3.919 2.143 1.00 0.00 C ATOM 114 C CYS A 8 -2.000 -5.431 2.334 1.00 0.00 C ATOM 115 O CYS A 8 -2.931 -6.192 2.067 1.00 0.00 O ATOM 116 CB CYS A 8 -2.972 -3.332 3.291 1.00 0.00 C ATOM 117 SG CYS A 8 -2.012 -2.945 4.772 1.00 0.00 S ATOM 0 H CYS A 8 -3.445 -2.822 0.911 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.151 -3.480 2.142 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.463 -2.423 2.943 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.759 -4.038 3.556 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.573 -1.724 4.698 1.00 0.00 H new ATOM 122 N PRO A 9 -0.821 -5.887 2.799 1.00 0.00 N ATOM 123 CA PRO A 9 -0.558 -7.314 3.021 1.00 0.00 C ATOM 124 C PRO A 9 -1.485 -7.925 4.068 1.00 0.00 C ATOM 125 O PRO A 9 -1.695 -9.138 4.092 1.00 0.00 O ATOM 126 CB PRO A 9 0.895 -7.347 3.510 1.00 0.00 C ATOM 127 CG PRO A 9 1.170 -5.968 4.001 1.00 0.00 C ATOM 128 CD PRO A 9 0.346 -5.054 3.142 1.00 0.00 C ATOM 0 HA PRO A 9 -0.729 -7.897 2.116 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.027 -8.082 4.304 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.576 -7.622 2.705 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.899 -5.866 5.052 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.230 -5.729 3.921 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.054 -4.151 3.678 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.890 -4.736 2.253 1.00 0.00 H new ATOM 136 N CYS A 10 -2.037 -7.082 4.936 1.00 0.00 N ATOM 137 CA CYS A 10 -2.939 -7.548 5.985 1.00 0.00 C ATOM 138 C CYS A 10 -4.119 -8.313 5.390 1.00 0.00 C ATOM 139 O CYS A 10 -4.660 -9.224 6.017 1.00 0.00 O ATOM 140 CB CYS A 10 -3.446 -6.367 6.818 1.00 0.00 C ATOM 141 SG CYS A 10 -4.531 -5.233 5.918 1.00 0.00 S ATOM 0 H CYS A 10 -1.876 -6.075 4.934 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.381 -8.224 6.633 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.982 -6.753 7.685 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.589 -5.809 7.195 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.851 -4.192 5.538 1.00 0.00 H new ATOM 146 N GLY A 11 -4.512 -7.936 4.177 1.00 0.00 N ATOM 147 CA GLY A 11 -5.623 -8.597 3.519 1.00 0.00 C ATOM 148 C GLY A 11 -6.963 -7.998 3.897 1.00 0.00 C ATOM 149 O GLY A 11 -7.957 -8.712 4.022 1.00 0.00 O ATOM 0 H GLY A 11 -4.081 -7.185 3.639 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.492 -8.532 2.439 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.616 -9.656 3.778 1.00 0.00 H new ATOM 153 N SER A 12 -6.990 -6.681 4.080 1.00 0.00 N ATOM 154 CA SER A 12 -8.219 -5.986 4.446 1.00 0.00 C ATOM 155 C SER A 12 -8.983 -5.541 3.204 1.00 0.00 C ATOM 156 O SER A 12 -10.188 -5.764 3.091 1.00 0.00 O ATOM 157 CB SER A 12 -7.902 -4.776 5.326 1.00 0.00 C ATOM 158 OG SER A 12 -7.892 -5.130 6.697 1.00 0.00 O ATOM 0 H SER A 12 -6.176 -6.075 3.981 1.00 0.00 H new ATOM 0 HA SER A 12 -8.846 -6.679 5.006 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.932 -4.364 5.047 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.642 -3.994 5.155 1.00 0.00 H new ATOM 0 HG SER A 12 -6.970 -5.290 6.987 1.00 0.00 H new ATOM 164 N GLY A 13 -8.273 -4.909 2.273 1.00 0.00 N ATOM 165 CA GLY A 13 -8.901 -4.442 1.051 1.00 0.00 C ATOM 166 C GLY A 13 -8.318 -3.130 0.567 1.00 0.00 C ATOM 167 O GLY A 13 -8.322 -2.845 -0.631 1.00 0.00 O ATOM 0 H GLY A 13 -7.275 -4.713 2.344 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.784 -5.197 0.274 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.971 -4.321 1.219 1.00 0.00 H new ATOM 171 N LYS A 14 -7.815 -2.328 1.500 1.00 0.00 N ATOM 172 CA LYS A 14 -7.225 -1.038 1.163 1.00 0.00 C ATOM 173 C LYS A 14 -5.720 -1.167 0.954 1.00 0.00 C ATOM 174 O LYS A 14 -5.077 -2.043 1.530 1.00 0.00 O ATOM 175 CB LYS A 14 -7.509 -0.019 2.268 1.00 0.00 C ATOM 176 CG LYS A 14 -8.975 0.369 2.375 1.00 0.00 C ATOM 177 CD LYS A 14 -9.140 1.839 2.728 1.00 0.00 C ATOM 178 CE LYS A 14 -10.160 2.035 3.839 1.00 0.00 C ATOM 179 NZ LYS A 14 -11.548 1.758 3.375 1.00 0.00 N ATOM 0 H LYS A 14 -7.804 -2.549 2.496 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.677 -0.693 0.233 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.180 -0.429 3.223 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.917 0.878 2.085 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.477 0.163 1.430 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.460 -0.245 3.134 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.179 2.250 3.038 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.453 2.394 1.843 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.918 1.377 4.674 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.099 3.058 4.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.212 1.903 4.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.789 2.403 2.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.613 0.774 3.043 1.00 0.00 H new ATOM 193 N LYS A 15 -5.163 -0.287 0.129 1.00 0.00 N ATOM 194 CA LYS A 15 -3.731 -0.302 -0.149 1.00 0.00 C ATOM 195 C LYS A 15 -2.944 0.209 1.053 1.00 0.00 C ATOM 196 O LYS A 15 -3.501 0.841 1.949 1.00 0.00 O ATOM 197 CB LYS A 15 -3.414 0.547 -1.384 1.00 0.00 C ATOM 198 CG LYS A 15 -4.071 1.918 -1.369 1.00 0.00 C ATOM 199 CD LYS A 15 -4.942 2.135 -2.596 1.00 0.00 C ATOM 200 CE LYS A 15 -6.326 1.536 -2.411 1.00 0.00 C ATOM 201 NZ LYS A 15 -7.224 1.844 -3.559 1.00 0.00 N ATOM 0 H LYS A 15 -5.680 0.445 -0.358 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.435 -1.332 -0.347 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.334 0.672 -1.460 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.736 0.009 -2.276 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.677 2.022 -0.469 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.303 2.690 -1.327 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.031 3.203 -2.796 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.464 1.686 -3.467 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.241 0.455 -2.296 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.768 1.920 -1.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.158 1.417 -3.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.326 2.875 -3.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.816 1.455 -4.433 1.00 0.00 H new ATOM 215 N TYR A 16 -1.645 -0.074 1.067 1.00 0.00 N ATOM 216 CA TYR A 16 -0.771 0.348 2.160 1.00 0.00 C ATOM 217 C TYR A 16 -1.007 1.812 2.539 1.00 0.00 C ATOM 218 O TYR A 16 -1.372 2.118 3.674 1.00 0.00 O ATOM 219 CB TYR A 16 0.691 0.148 1.758 1.00 0.00 C ATOM 220 CG TYR A 16 1.557 -0.476 2.832 1.00 0.00 C ATOM 221 CD1 TYR A 16 1.063 -1.471 3.668 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.873 -0.064 3.009 1.00 0.00 C ATOM 223 CE1 TYR A 16 1.855 -2.036 4.650 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.669 -0.624 3.989 1.00 0.00 C ATOM 225 CZ TYR A 16 3.157 -1.610 4.806 1.00 0.00 C ATOM 226 OH TYR A 16 3.947 -2.169 5.783 1.00 0.00 O ATOM 0 H TYR A 16 -1.171 -0.597 0.330 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.004 -0.265 3.031 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.727 -0.481 0.869 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.115 1.114 1.483 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.044 -1.808 3.548 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.279 0.706 2.370 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.456 -2.807 5.292 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.689 -0.291 4.115 1.00 0.00 H new ATOM 0 HH TYR A 16 4.837 -1.759 5.759 1.00 0.00 H new ATOM 236 N LYS A 17 -0.784 2.711 1.584 1.00 0.00 N ATOM 237 CA LYS A 17 -0.957 4.145 1.815 1.00 0.00 C ATOM 238 C LYS A 17 -2.303 4.460 2.466 1.00 0.00 C ATOM 239 O LYS A 17 -2.445 5.470 3.155 1.00 0.00 O ATOM 240 CB LYS A 17 -0.833 4.912 0.496 1.00 0.00 C ATOM 241 CG LYS A 17 -1.897 4.544 -0.524 1.00 0.00 C ATOM 242 CD LYS A 17 -2.422 5.770 -1.254 1.00 0.00 C ATOM 243 CE LYS A 17 -3.098 5.394 -2.562 1.00 0.00 C ATOM 244 NZ LYS A 17 -4.239 6.296 -2.878 1.00 0.00 N ATOM 0 H LYS A 17 -0.482 2.472 0.639 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.170 4.460 2.500 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.892 5.981 0.700 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.151 4.723 0.067 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.482 3.840 -1.246 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.722 4.037 -0.023 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.130 6.299 -0.616 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.599 6.456 -1.453 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.369 5.434 -3.372 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.454 4.365 -2.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.672 6.005 -3.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.947 6.239 -2.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.896 7.274 -2.959 1.00 0.00 H new ATOM 258 N GLN A 18 -3.288 3.598 2.240 1.00 0.00 N ATOM 259 CA GLN A 18 -4.620 3.798 2.803 1.00 0.00 C ATOM 260 C GLN A 18 -4.776 3.083 4.136 1.00 0.00 C ATOM 261 O GLN A 18 -5.355 3.620 5.081 1.00 0.00 O ATOM 262 CB GLN A 18 -5.684 3.282 1.836 1.00 0.00 C ATOM 263 CG GLN A 18 -5.701 4.008 0.501 1.00 0.00 C ATOM 264 CD GLN A 18 -6.505 5.293 0.547 1.00 0.00 C ATOM 265 OE1 GLN A 18 -7.674 5.321 0.162 1.00 0.00 O ATOM 266 NE2 GLN A 18 -5.882 6.365 1.021 1.00 0.00 N ATOM 0 H GLN A 18 -3.191 2.756 1.673 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.748 4.868 2.964 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.517 2.219 1.659 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.664 3.377 2.304 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.678 4.234 0.202 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.118 3.350 -0.261 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.912 6.297 1.329 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.373 7.257 1.077 1.00 0.00 H new ATOM 275 N CYS A 19 -4.284 1.854 4.194 1.00 0.00 N ATOM 276 CA CYS A 19 -4.393 1.043 5.395 1.00 0.00 C ATOM 277 C CYS A 19 -3.168 1.211 6.308 1.00 0.00 C ATOM 278 O CYS A 19 -2.881 2.320 6.760 1.00 0.00 O ATOM 279 CB CYS A 19 -4.605 -0.415 4.985 1.00 0.00 C ATOM 280 SG CYS A 19 -5.291 -1.463 6.290 1.00 0.00 S ATOM 0 H CYS A 19 -3.804 1.396 3.419 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.250 1.377 5.980 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.272 -0.445 4.123 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.651 -0.832 4.664 1.00 0.00 H new ATOM 0 HG CYS A 19 -5.030 -2.709 6.028 1.00 0.00 H new ATOM 285 N HIS A 20 -2.455 0.119 6.591 1.00 0.00 N ATOM 286 CA HIS A 20 -1.283 0.177 7.461 1.00 0.00 C ATOM 287 C HIS A 20 -0.219 1.118 6.904 1.00 0.00 C ATOM 288 O HIS A 20 0.348 1.930 7.636 1.00 0.00 O ATOM 289 CB HIS A 20 -0.693 -1.221 7.651 1.00 0.00 C ATOM 290 CG HIS A 20 -1.481 -2.080 8.592 1.00 0.00 C ATOM 291 ND1 HIS A 20 -2.446 -2.945 8.135 1.00 0.00 N ATOM 292 CD2 HIS A 20 -1.409 -2.169 9.943 1.00 0.00 C ATOM 293 CE1 HIS A 20 -2.937 -3.538 9.210 1.00 0.00 C ATOM 294 NE2 HIS A 20 -2.340 -3.100 10.328 1.00 0.00 N ATOM 0 H HIS A 20 -2.669 -0.811 6.231 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.607 0.566 8.426 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.634 -1.717 6.682 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.327 -1.129 8.024 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.726 -3.098 7.166 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.747 -1.614 10.591 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.720 -4.281 9.190 1.00 0.00 H new