USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=7 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 18 GLN :FLIP amide:sc= 0 F(o=-0.97,f=0) USER MOD Set 2.1: A 8 CYS SG : rot -88:sc= -1.91 USER MOD Set 2.2: A 10 CYS SG : rot -101:sc= -0.891 USER MOD Set 2.3: A 12 SER OG : rot 98:sc= 0.0995 USER MOD Set 2.4: A 19 CYS SG : rot -155:sc= 0.0345 USER MOD Set 2.5: A 20 HIS : no HE2:sc= 0.208 K(o=-2.5,f=-5) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=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 ----------------------------------------------------------------- ATOM 41 N GLY A 3 5.027 -2.302 -1.888 1.00 0.00 N ATOM 42 CA GLY A 3 4.470 -1.287 -2.759 1.00 0.00 C ATOM 43 C GLY A 3 3.310 -0.577 -2.095 1.00 0.00 C ATOM 44 O GLY A 3 2.190 -1.076 -2.094 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.242 -0.563 -3.020 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.135 -1.745 -3.690 1.00 0.00 H new ATOM 48 N ARG A 4 3.589 0.576 -1.498 1.00 0.00 N ATOM 49 CA ARG A 4 2.570 1.345 -0.796 1.00 0.00 C ATOM 50 C ARG A 4 1.272 1.462 -1.594 1.00 0.00 C ATOM 51 O ARG A 4 0.192 1.590 -1.016 1.00 0.00 O ATOM 52 CB ARG A 4 3.095 2.735 -0.461 1.00 0.00 C ATOM 53 CG ARG A 4 2.481 3.309 0.800 1.00 0.00 C ATOM 54 CD ARG A 4 3.195 4.573 1.242 1.00 0.00 C ATOM 55 NE ARG A 4 3.223 4.709 2.696 1.00 0.00 N ATOM 56 CZ ARG A 4 4.074 5.493 3.353 1.00 0.00 C ATOM 57 NH1 ARG A 4 4.966 6.217 2.689 1.00 0.00 N ATOM 58 NH2 ARG A 4 4.031 5.556 4.676 1.00 0.00 N ATOM 0 H ARG A 4 4.517 1.000 -1.487 1.00 0.00 H new ATOM 0 HA ARG A 4 2.342 0.805 0.123 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.178 2.691 -0.344 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.892 3.406 -1.296 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.427 3.527 0.626 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.525 2.567 1.597 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.216 4.565 0.859 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.698 5.440 0.807 1.00 0.00 H new ATOM 0 HE ARG A 4 2.549 4.170 3.241 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.001 6.174 1.671 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.616 6.817 3.197 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.345 5.003 5.191 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.683 6.157 5.179 1.00 0.00 H new ATOM 72 N ASN A 5 1.378 1.429 -2.916 1.00 0.00 N ATOM 73 CA ASN A 5 0.201 1.543 -3.775 1.00 0.00 C ATOM 74 C ASN A 5 -0.459 0.183 -4.011 1.00 0.00 C ATOM 75 O ASN A 5 -1.461 0.087 -4.721 1.00 0.00 O ATOM 76 CB ASN A 5 0.582 2.177 -5.113 1.00 0.00 C ATOM 77 CG ASN A 5 -0.559 2.968 -5.723 1.00 0.00 C ATOM 78 OD1 ASN A 5 -0.790 4.123 -5.365 1.00 0.00 O ATOM 79 ND2 ASN A 5 -1.279 2.349 -6.650 1.00 0.00 N ATOM 0 H ASN A 5 2.260 1.325 -3.417 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.520 2.182 -3.264 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.440 2.834 -4.970 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.891 1.396 -5.807 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -2.059 2.831 -7.096 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.052 1.391 -6.916 1.00 0.00 H new ATOM 86 N ASP A 6 0.107 -0.862 -3.417 1.00 0.00 N ATOM 87 CA ASP A 6 -0.423 -2.213 -3.563 1.00 0.00 C ATOM 88 C ASP A 6 -1.282 -2.585 -2.356 1.00 0.00 C ATOM 89 O ASP A 6 -0.995 -2.173 -1.232 1.00 0.00 O ATOM 90 CB ASP A 6 0.731 -3.211 -3.724 1.00 0.00 C ATOM 91 CG ASP A 6 0.271 -4.657 -3.695 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.118 -5.209 -2.586 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.067 -5.236 -4.783 1.00 0.00 O ATOM 0 H ASP A 6 0.937 -0.799 -2.827 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.050 -2.250 -4.454 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.243 -3.017 -4.666 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.457 -3.050 -2.927 1.00 0.00 H new ATOM 98 N PRO A 7 -2.351 -3.372 -2.571 1.00 0.00 N ATOM 99 CA PRO A 7 -3.252 -3.802 -1.502 1.00 0.00 C ATOM 100 C PRO A 7 -2.504 -4.243 -0.247 1.00 0.00 C ATOM 101 O PRO A 7 -1.719 -5.191 -0.281 1.00 0.00 O ATOM 102 CB PRO A 7 -4.021 -4.985 -2.118 1.00 0.00 C ATOM 103 CG PRO A 7 -3.427 -5.204 -3.476 1.00 0.00 C ATOM 104 CD PRO A 7 -2.774 -3.910 -3.867 1.00 0.00 C ATOM 0 HA PRO A 7 -3.899 -2.988 -1.173 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.922 -5.878 -1.501 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.086 -4.763 -2.189 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.699 -6.015 -3.455 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.196 -5.484 -4.196 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.929 -4.067 -4.538 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.467 -3.242 -4.378 1.00 0.00 H new ATOM 112 N CYS A 8 -2.757 -3.543 0.858 1.00 0.00 N ATOM 113 CA CYS A 8 -2.122 -3.841 2.142 1.00 0.00 C ATOM 114 C CYS A 8 -1.989 -5.350 2.367 1.00 0.00 C ATOM 115 O CYS A 8 -2.928 -6.105 2.120 1.00 0.00 O ATOM 116 CB CYS A 8 -2.937 -3.218 3.278 1.00 0.00 C ATOM 117 SG CYS A 8 -1.974 -2.823 4.755 1.00 0.00 S ATOM 0 H CYS A 8 -3.405 -2.756 0.889 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.119 -3.414 2.129 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.410 -2.306 2.913 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.738 -3.904 3.554 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.938 -3.859 5.539 1.00 0.00 H new ATOM 122 N PRO A 9 -0.816 -5.810 2.840 1.00 0.00 N ATOM 123 CA PRO A 9 -0.570 -7.235 3.093 1.00 0.00 C ATOM 124 C PRO A 9 -1.516 -7.815 4.140 1.00 0.00 C ATOM 125 O PRO A 9 -1.707 -9.029 4.208 1.00 0.00 O ATOM 126 CB PRO A 9 0.878 -7.274 3.600 1.00 0.00 C ATOM 127 CG PRO A 9 1.170 -5.884 4.052 1.00 0.00 C ATOM 128 CD PRO A 9 0.362 -4.984 3.163 1.00 0.00 C ATOM 0 HA PRO A 9 -0.735 -7.834 2.198 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.990 -7.986 4.418 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.563 -7.584 2.811 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.896 -5.748 5.098 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.234 -5.662 3.969 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.081 -4.061 3.671 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.914 -4.700 2.267 1.00 0.00 H new ATOM 136 N CYS A 10 -2.105 -6.946 4.957 1.00 0.00 N ATOM 137 CA CYS A 10 -3.029 -7.384 5.998 1.00 0.00 C ATOM 138 C CYS A 10 -4.194 -8.170 5.401 1.00 0.00 C ATOM 139 O CYS A 10 -4.762 -9.047 6.051 1.00 0.00 O ATOM 140 CB CYS A 10 -3.555 -6.181 6.786 1.00 0.00 C ATOM 141 SG CYS A 10 -4.587 -5.054 5.819 1.00 0.00 S ATOM 0 H CYS A 10 -1.959 -5.937 4.918 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.485 -8.041 6.676 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.131 -6.543 7.638 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.708 -5.625 7.187 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.886 -4.017 5.468 1.00 0.00 H new ATOM 146 N GLY A 11 -4.543 -7.850 4.158 1.00 0.00 N ATOM 147 CA GLY A 11 -5.635 -8.538 3.495 1.00 0.00 C ATOM 148 C GLY A 11 -6.989 -7.940 3.823 1.00 0.00 C ATOM 149 O GLY A 11 -7.992 -8.651 3.879 1.00 0.00 O ATOM 0 H GLY A 11 -4.089 -7.127 3.599 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.479 -8.504 2.417 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.627 -9.589 3.785 1.00 0.00 H new ATOM 153 N SER A 12 -7.018 -6.630 4.041 1.00 0.00 N ATOM 154 CA SER A 12 -8.259 -5.936 4.365 1.00 0.00 C ATOM 155 C SER A 12 -8.956 -5.446 3.099 1.00 0.00 C ATOM 156 O SER A 12 -10.181 -5.341 3.055 1.00 0.00 O ATOM 157 CB SER A 12 -7.980 -4.754 5.296 1.00 0.00 C ATOM 158 OG SER A 12 -7.913 -5.174 6.648 1.00 0.00 O ATOM 0 H SER A 12 -6.196 -6.027 3.999 1.00 0.00 H new ATOM 0 HA SER A 12 -8.918 -6.642 4.872 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.041 -4.278 5.013 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.764 -4.005 5.183 1.00 0.00 H new ATOM 0 HG SER A 12 -6.976 -5.294 6.907 1.00 0.00 H new ATOM 164 N GLY A 13 -8.165 -5.146 2.073 1.00 0.00 N ATOM 165 CA GLY A 13 -8.722 -4.670 0.820 1.00 0.00 C ATOM 166 C GLY A 13 -8.151 -3.326 0.410 1.00 0.00 C ATOM 167 O GLY A 13 -8.064 -3.017 -0.778 1.00 0.00 O ATOM 0 H GLY A 13 -7.148 -5.224 2.087 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.524 -5.401 0.036 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.805 -4.589 0.914 1.00 0.00 H new ATOM 171 N LYS A 14 -7.760 -2.529 1.398 1.00 0.00 N ATOM 172 CA LYS A 14 -7.192 -1.210 1.140 1.00 0.00 C ATOM 173 C LYS A 14 -5.689 -1.306 0.895 1.00 0.00 C ATOM 174 O LYS A 14 -5.041 -2.258 1.331 1.00 0.00 O ATOM 175 CB LYS A 14 -7.468 -0.277 2.320 1.00 0.00 C ATOM 176 CG LYS A 14 -8.941 0.052 2.504 1.00 0.00 C ATOM 177 CD LYS A 14 -9.198 1.548 2.403 1.00 0.00 C ATOM 178 CE LYS A 14 -10.505 1.841 1.683 1.00 0.00 C ATOM 179 NZ LYS A 14 -11.052 3.177 2.047 1.00 0.00 N ATOM 0 H LYS A 14 -7.826 -2.773 2.386 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.664 -0.805 0.245 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.090 -0.738 3.233 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.912 0.650 2.177 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.528 -0.470 1.749 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.277 -0.311 3.476 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.227 1.982 3.403 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.374 2.025 1.872 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.344 1.796 0.606 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.236 1.070 1.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.943 3.339 1.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.230 3.212 3.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.366 3.915 1.789 1.00 0.00 H new ATOM 193 N LYS A 15 -5.139 -0.314 0.203 1.00 0.00 N ATOM 194 CA LYS A 15 -3.709 -0.294 -0.087 1.00 0.00 C ATOM 195 C LYS A 15 -2.915 0.008 1.177 1.00 0.00 C ATOM 196 O LYS A 15 -3.484 0.171 2.256 1.00 0.00 O ATOM 197 CB LYS A 15 -3.383 0.748 -1.159 1.00 0.00 C ATOM 198 CG LYS A 15 -4.324 0.728 -2.350 1.00 0.00 C ATOM 199 CD LYS A 15 -4.149 -0.533 -3.178 1.00 0.00 C ATOM 200 CE LYS A 15 -5.190 -1.578 -2.822 1.00 0.00 C ATOM 201 NZ LYS A 15 -6.446 -1.401 -3.603 1.00 0.00 N ATOM 0 H LYS A 15 -5.658 0.483 -0.166 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.430 -1.279 -0.460 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.408 1.739 -0.706 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.365 0.584 -1.512 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.355 0.795 -2.002 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.141 1.603 -2.974 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.225 -0.288 -4.237 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.151 -0.941 -3.016 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.784 -2.572 -3.008 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.414 -1.519 -1.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.131 -2.135 -3.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.848 -0.462 -3.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.238 -1.483 -4.619 1.00 0.00 H new ATOM 215 N TYR A 16 -1.598 0.084 1.037 1.00 0.00 N ATOM 216 CA TYR A 16 -0.729 0.370 2.170 1.00 0.00 C ATOM 217 C TYR A 16 -0.990 1.772 2.714 1.00 0.00 C ATOM 218 O TYR A 16 -1.412 1.934 3.859 1.00 0.00 O ATOM 219 CB TYR A 16 0.735 0.228 1.754 1.00 0.00 C ATOM 220 CG TYR A 16 1.623 -0.381 2.817 1.00 0.00 C ATOM 221 CD1 TYR A 16 1.154 -1.385 3.656 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.931 0.057 2.985 1.00 0.00 C ATOM 223 CE1 TYR A 16 1.962 -1.935 4.632 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.746 -0.490 3.958 1.00 0.00 C ATOM 225 CZ TYR A 16 3.257 -1.485 4.779 1.00 0.00 C ATOM 226 OH TYR A 16 4.065 -2.030 5.750 1.00 0.00 O ATOM 0 H TYR A 16 -1.109 -0.048 0.152 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.946 -0.348 2.961 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.788 -0.387 0.855 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.124 1.212 1.491 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.141 -1.741 3.543 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.317 0.837 2.345 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.581 -2.713 5.277 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.761 -0.140 4.075 1.00 0.00 H new ATOM 0 HH TYR A 16 4.946 -1.603 5.720 1.00 0.00 H new ATOM 236 N LYS A 17 -0.744 2.784 1.885 1.00 0.00 N ATOM 237 CA LYS A 17 -0.961 4.172 2.288 1.00 0.00 C ATOM 238 C LYS A 17 -2.395 4.380 2.765 1.00 0.00 C ATOM 239 O LYS A 17 -2.667 5.249 3.593 1.00 0.00 O ATOM 240 CB LYS A 17 -0.664 5.118 1.123 1.00 0.00 C ATOM 241 CG LYS A 17 -1.370 4.731 -0.167 1.00 0.00 C ATOM 242 CD LYS A 17 -1.307 5.850 -1.193 1.00 0.00 C ATOM 243 CE LYS A 17 -2.343 5.657 -2.289 1.00 0.00 C ATOM 244 NZ LYS A 17 -3.675 6.190 -1.896 1.00 0.00 N ATOM 0 H LYS A 17 -0.395 2.670 0.933 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.282 4.394 3.111 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.961 6.129 1.401 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.412 5.139 0.947 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.911 3.832 -0.579 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.411 4.489 0.045 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.471 6.808 -0.699 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.311 5.886 -1.634 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.007 6.156 -3.198 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.431 4.596 -2.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.352 6.038 -2.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.009 5.697 -1.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.597 7.208 -1.699 1.00 0.00 H new ATOM 258 N GLN A 18 -3.307 3.574 2.233 1.00 0.00 N ATOM 259 CA GLN A 18 -4.715 3.661 2.596 1.00 0.00 C ATOM 260 C GLN A 18 -5.036 2.766 3.789 1.00 0.00 C ATOM 261 O GLN A 18 -6.200 2.589 4.145 1.00 0.00 O ATOM 262 CB GLN A 18 -5.586 3.249 1.409 1.00 0.00 C ATOM 263 CG GLN A 18 -6.590 4.309 0.993 1.00 0.00 C ATOM 264 CD GLN A 18 -7.280 3.977 -0.317 1.00 0.00 C ATOM 265 OE1 GLN A 18 -8.540 3.566 -0.236 1.00 0.00 O flip ATOM 266 NE2 GLN A 18 -6.686 4.089 -1.389 1.00 0.00 N flip ATOM 0 H GLN A 18 -3.094 2.850 1.546 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.925 4.695 2.871 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.942 3.018 0.560 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.121 2.334 1.662 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -7.340 4.421 1.776 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.082 5.269 0.899 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.718 4.409 -1.404 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -7.162 3.862 -2.262 1.00 0.00 H new ATOM 275 N CYS A 19 -4.004 2.187 4.394 1.00 0.00 N ATOM 276 CA CYS A 19 -4.199 1.301 5.529 1.00 0.00 C ATOM 277 C CYS A 19 -2.994 1.351 6.478 1.00 0.00 C ATOM 278 O CYS A 19 -2.671 2.414 7.009 1.00 0.00 O ATOM 279 CB CYS A 19 -4.468 -0.115 5.014 1.00 0.00 C ATOM 280 SG CYS A 19 -5.211 -1.222 6.235 1.00 0.00 S ATOM 0 H CYS A 19 -3.031 2.316 4.117 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.062 1.629 6.108 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.126 -0.055 4.147 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.529 -0.549 4.671 1.00 0.00 H new ATOM 0 HG CYS A 19 -4.924 -2.454 5.935 1.00 0.00 H new ATOM 285 N HIS A 20 -2.328 0.215 6.697 1.00 0.00 N ATOM 286 CA HIS A 20 -1.171 0.178 7.588 1.00 0.00 C ATOM 287 C HIS A 20 -0.075 1.117 7.096 1.00 0.00 C ATOM 288 O HIS A 20 0.573 1.800 7.889 1.00 0.00 O ATOM 289 CB HIS A 20 -0.626 -1.247 7.697 1.00 0.00 C ATOM 290 CG HIS A 20 -1.442 -2.133 8.587 1.00 0.00 C ATOM 291 ND1 HIS A 20 -2.526 -2.826 8.108 1.00 0.00 N ATOM 292 CD2 HIS A 20 -1.291 -2.402 9.907 1.00 0.00 C ATOM 293 CE1 HIS A 20 -3.010 -3.498 9.137 1.00 0.00 C ATOM 294 NE2 HIS A 20 -2.294 -3.273 10.251 1.00 0.00 N ATOM 0 H HIS A 20 -2.568 -0.681 6.274 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.495 0.511 8.574 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.582 -1.688 6.701 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.396 -1.209 8.074 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.884 -2.823 7.153 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.528 -2.007 10.562 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.872 -4.146 9.089 1.00 0.00 H new