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 91:sc= -1.55 USER MOD Set 1.2: A 10 CYS SG : rot -101:sc= 0.811 USER MOD Set 1.3: A 12 SER OG : rot -101:sc= 1.22 USER MOD Set 1.4: A 19 CYS SG : rot -166:sc= 0.073 USER MOD Set 1.5: A 20 HIS : no HE2:sc= 0.104 K(o=0.66,f=-1) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.012) 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= -0.0124 X(o=-0.012,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 41 N GLY A 3 5.432 -1.807 -1.914 1.00 0.00 N ATOM 42 CA GLY A 3 4.796 -0.902 -2.847 1.00 0.00 C ATOM 43 C GLY A 3 3.431 -0.475 -2.354 1.00 0.00 C ATOM 44 O GLY A 3 2.418 -1.040 -2.758 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.425 -0.023 -2.990 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.699 -1.387 -3.819 1.00 0.00 H new ATOM 48 N ARG A 4 3.413 0.508 -1.453 1.00 0.00 N ATOM 49 CA ARG A 4 2.171 1.017 -0.859 1.00 0.00 C ATOM 50 C ARG A 4 0.998 1.005 -1.841 1.00 0.00 C ATOM 51 O ARG A 4 -0.147 0.800 -1.441 1.00 0.00 O ATOM 52 CB ARG A 4 2.362 2.433 -0.298 1.00 0.00 C ATOM 53 CG ARG A 4 3.477 3.235 -0.953 1.00 0.00 C ATOM 54 CD ARG A 4 4.178 4.121 0.059 1.00 0.00 C ATOM 55 NE ARG A 4 5.178 4.985 -0.564 1.00 0.00 N ATOM 56 CZ ARG A 4 6.399 4.580 -0.906 1.00 0.00 C ATOM 57 NH1 ARG A 4 6.774 3.325 -0.691 1.00 0.00 N ATOM 58 NH2 ARG A 4 7.246 5.431 -1.466 1.00 0.00 N ATOM 0 H ARG A 4 4.255 0.974 -1.114 1.00 0.00 H new ATOM 0 HA ARG A 4 1.927 0.337 -0.043 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.426 2.981 -0.408 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.565 2.361 0.770 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.198 2.556 -1.408 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.066 3.848 -1.755 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.440 4.735 0.575 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.658 3.498 0.814 1.00 0.00 H new ATOM 0 HE ARG A 4 4.926 5.956 -0.748 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.125 2.665 -0.262 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.711 3.020 -0.955 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.962 6.396 -1.635 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.182 5.121 -1.728 1.00 0.00 H new ATOM 72 N ASN A 5 1.283 1.222 -3.120 1.00 0.00 N ATOM 73 CA ASN A 5 0.242 1.232 -4.146 1.00 0.00 C ATOM 74 C ASN A 5 -0.461 -0.125 -4.258 1.00 0.00 C ATOM 75 O ASN A 5 -1.456 -0.257 -4.970 1.00 0.00 O ATOM 76 CB ASN A 5 0.842 1.616 -5.500 1.00 0.00 C ATOM 77 CG ASN A 5 -0.173 2.269 -6.418 1.00 0.00 C ATOM 78 OD1 ASN A 5 -0.991 1.592 -7.040 1.00 0.00 O ATOM 79 ND2 ASN A 5 -0.124 3.594 -6.506 1.00 0.00 N ATOM 0 H ASN A 5 2.225 1.393 -3.473 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.502 1.971 -3.851 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.678 2.298 -5.344 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.244 0.725 -5.982 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.782 4.090 -7.108 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.571 4.115 -5.972 1.00 0.00 H new ATOM 86 N ASP A 6 0.059 -1.131 -3.556 1.00 0.00 N ATOM 87 CA ASP A 6 -0.519 -2.468 -3.582 1.00 0.00 C ATOM 88 C ASP A 6 -1.400 -2.698 -2.356 1.00 0.00 C ATOM 89 O ASP A 6 -1.098 -2.211 -1.266 1.00 0.00 O ATOM 90 CB ASP A 6 0.596 -3.519 -3.635 1.00 0.00 C ATOM 91 CG ASP A 6 0.082 -4.938 -3.484 1.00 0.00 C ATOM 92 OD1 ASP A 6 -0.185 -5.354 -2.337 1.00 0.00 O ATOM 93 OD2 ASP A 6 -0.055 -5.633 -4.513 1.00 0.00 O ATOM 0 H ASP A 6 0.883 -1.042 -2.961 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.139 -2.561 -4.473 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.127 -3.430 -4.583 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.318 -3.314 -2.845 1.00 0.00 H new ATOM 98 N PRO A 7 -2.503 -3.450 -2.515 1.00 0.00 N ATOM 99 CA PRO A 7 -3.424 -3.746 -1.417 1.00 0.00 C ATOM 100 C PRO A 7 -2.697 -4.231 -0.166 1.00 0.00 C ATOM 101 O PRO A 7 -2.000 -5.245 -0.197 1.00 0.00 O ATOM 102 CB PRO A 7 -4.327 -4.858 -1.981 1.00 0.00 C ATOM 103 CG PRO A 7 -3.709 -5.265 -3.281 1.00 0.00 C ATOM 104 CD PRO A 7 -2.941 -4.073 -3.768 1.00 0.00 C ATOM 0 HA PRO A 7 -3.974 -2.859 -1.103 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.383 -5.702 -1.294 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.345 -4.498 -2.128 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.052 -6.124 -3.148 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.473 -5.557 -4.001 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.098 -4.361 -4.395 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.564 -3.402 -4.360 1.00 0.00 H new ATOM 112 N CYS A 8 -2.866 -3.491 0.931 1.00 0.00 N ATOM 113 CA CYS A 8 -2.233 -3.822 2.212 1.00 0.00 C ATOM 114 C CYS A 8 -2.131 -5.336 2.420 1.00 0.00 C ATOM 115 O CYS A 8 -3.096 -6.067 2.192 1.00 0.00 O ATOM 116 CB CYS A 8 -3.026 -3.195 3.361 1.00 0.00 C ATOM 117 SG CYS A 8 -2.082 -2.988 4.890 1.00 0.00 S ATOM 0 H CYS A 8 -3.442 -2.650 0.959 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.221 -3.417 2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.397 -2.221 3.042 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.898 -3.816 3.567 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.521 -1.815 4.898 1.00 0.00 H new ATOM 122 N PRO A 9 -0.956 -5.827 2.853 1.00 0.00 N ATOM 123 CA PRO A 9 -0.733 -7.261 3.084 1.00 0.00 C ATOM 124 C PRO A 9 -1.649 -7.834 4.163 1.00 0.00 C ATOM 125 O PRO A 9 -1.824 -9.049 4.255 1.00 0.00 O ATOM 126 CB PRO A 9 0.732 -7.337 3.532 1.00 0.00 C ATOM 127 CG PRO A 9 1.069 -5.961 3.993 1.00 0.00 C ATOM 128 CD PRO A 9 0.250 -5.033 3.145 1.00 0.00 C ATOM 0 HA PRO A 9 -0.949 -7.846 2.190 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.862 -8.064 4.334 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.379 -7.648 2.712 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.834 -5.834 5.050 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.134 -5.760 3.877 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.008 -4.111 3.674 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.776 -4.749 2.234 1.00 0.00 H new ATOM 136 N CYS A 10 -2.232 -6.960 4.978 1.00 0.00 N ATOM 137 CA CYS A 10 -3.127 -7.394 6.047 1.00 0.00 C ATOM 138 C CYS A 10 -4.287 -8.216 5.490 1.00 0.00 C ATOM 139 O CYS A 10 -4.836 -9.076 6.178 1.00 0.00 O ATOM 140 CB CYS A 10 -3.659 -6.185 6.822 1.00 0.00 C ATOM 141 SG CYS A 10 -4.784 -5.132 5.878 1.00 0.00 S ATOM 0 H CYS A 10 -2.102 -5.950 4.920 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.557 -8.026 6.728 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.175 -6.539 7.715 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.814 -5.584 7.159 1.00 0.00 H new ATOM 0 HG CYS A 10 -4.143 -4.084 5.453 1.00 0.00 H new ATOM 146 N GLY A 11 -4.654 -7.947 4.241 1.00 0.00 N ATOM 147 CA GLY A 11 -5.744 -8.672 3.614 1.00 0.00 C ATOM 148 C GLY A 11 -7.094 -8.032 3.873 1.00 0.00 C ATOM 149 O GLY A 11 -8.114 -8.719 3.935 1.00 0.00 O ATOM 0 H GLY A 11 -4.216 -7.239 3.652 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.571 -8.724 2.539 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.755 -9.697 3.985 1.00 0.00 H new ATOM 153 N SER A 12 -7.100 -6.712 4.024 1.00 0.00 N ATOM 154 CA SER A 12 -8.334 -5.977 4.276 1.00 0.00 C ATOM 155 C SER A 12 -8.982 -5.536 2.968 1.00 0.00 C ATOM 156 O SER A 12 -10.177 -5.742 2.755 1.00 0.00 O ATOM 157 CB SER A 12 -8.055 -4.757 5.157 1.00 0.00 C ATOM 158 OG SER A 12 -7.197 -3.839 4.499 1.00 0.00 O ATOM 0 H SER A 12 -6.264 -6.129 3.976 1.00 0.00 H new ATOM 0 HA SER A 12 -9.024 -6.642 4.796 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.994 -4.265 5.410 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.600 -5.077 6.094 1.00 0.00 H new ATOM 0 HG SER A 12 -6.285 -3.938 4.844 1.00 0.00 H new ATOM 164 N GLY A 13 -8.185 -4.929 2.095 1.00 0.00 N ATOM 165 CA GLY A 13 -8.697 -4.468 0.819 1.00 0.00 C ATOM 166 C GLY A 13 -8.113 -3.130 0.411 1.00 0.00 C ATOM 167 O GLY A 13 -8.021 -2.820 -0.777 1.00 0.00 O ATOM 0 H GLY A 13 -7.193 -4.748 2.249 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.472 -5.209 0.051 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.782 -4.386 0.874 1.00 0.00 H new ATOM 171 N LYS A 14 -7.718 -2.332 1.399 1.00 0.00 N ATOM 172 CA LYS A 14 -7.141 -1.019 1.138 1.00 0.00 C ATOM 173 C LYS A 14 -5.632 -1.115 0.948 1.00 0.00 C ATOM 174 O LYS A 14 -4.979 -1.992 1.516 1.00 0.00 O ATOM 175 CB LYS A 14 -7.458 -0.062 2.288 1.00 0.00 C ATOM 176 CG LYS A 14 -8.943 0.220 2.455 1.00 0.00 C ATOM 177 CD LYS A 14 -9.194 1.660 2.872 1.00 0.00 C ATOM 178 CE LYS A 14 -10.537 1.812 3.569 1.00 0.00 C ATOM 179 NZ LYS A 14 -11.589 2.316 2.644 1.00 0.00 N ATOM 0 H LYS A 14 -7.787 -2.573 2.388 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.582 -0.634 0.219 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.070 -0.482 3.216 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.935 0.879 2.121 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.461 0.016 1.518 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.360 -0.454 3.203 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.397 1.991 3.538 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.164 2.305 1.994 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.844 0.850 3.978 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.434 2.498 4.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.489 2.406 3.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.308 3.246 2.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.706 1.649 1.855 1.00 0.00 H new ATOM 193 N LYS A 15 -5.081 -0.206 0.150 1.00 0.00 N ATOM 194 CA LYS A 15 -3.646 -0.187 -0.110 1.00 0.00 C ATOM 195 C LYS A 15 -2.878 0.186 1.153 1.00 0.00 C ATOM 196 O LYS A 15 -3.445 0.739 2.094 1.00 0.00 O ATOM 197 CB LYS A 15 -3.322 0.799 -1.233 1.00 0.00 C ATOM 198 CG LYS A 15 -3.623 0.256 -2.622 1.00 0.00 C ATOM 199 CD LYS A 15 -4.452 1.235 -3.440 1.00 0.00 C ATOM 200 CE LYS A 15 -5.884 0.752 -3.606 1.00 0.00 C ATOM 201 NZ LYS A 15 -6.081 0.025 -4.890 1.00 0.00 N ATOM 0 H LYS A 15 -5.606 0.527 -0.327 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.340 -1.186 -0.420 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.893 1.715 -1.078 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.267 1.067 -1.177 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.688 0.047 -3.142 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.157 -0.690 -2.535 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.450 2.210 -2.953 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.996 1.368 -4.421 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.145 0.097 -2.775 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.562 1.605 -3.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.070 -0.287 -4.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.857 0.657 -5.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.453 -0.804 -4.920 1.00 0.00 H new ATOM 215 N TYR A 16 -1.583 -0.121 1.170 1.00 0.00 N ATOM 216 CA TYR A 16 -0.736 0.181 2.321 1.00 0.00 C ATOM 217 C TYR A 16 -0.941 1.616 2.799 1.00 0.00 C ATOM 218 O TYR A 16 -1.439 1.849 3.901 1.00 0.00 O ATOM 219 CB TYR A 16 0.732 -0.043 1.960 1.00 0.00 C ATOM 220 CG TYR A 16 1.565 -0.606 3.087 1.00 0.00 C ATOM 221 CD1 TYR A 16 1.073 -1.615 3.905 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.847 -0.130 3.330 1.00 0.00 C ATOM 223 CE1 TYR A 16 1.835 -2.133 4.936 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.616 -0.643 4.358 1.00 0.00 C ATOM 225 CZ TYR A 16 3.106 -1.643 5.157 1.00 0.00 C ATOM 226 OH TYR A 16 3.867 -2.156 6.182 1.00 0.00 O ATOM 0 H TYR A 16 -1.097 -0.579 0.399 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.017 -0.489 3.133 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.786 -0.721 1.108 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.165 0.905 1.641 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.079 -2.001 3.733 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.250 0.654 2.706 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.438 -2.916 5.565 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.611 -0.262 4.534 1.00 0.00 H new ATOM 0 HH TYR A 16 4.736 -1.704 6.202 1.00 0.00 H new ATOM 236 N LYS A 17 -0.551 2.576 1.964 1.00 0.00 N ATOM 237 CA LYS A 17 -0.687 3.992 2.302 1.00 0.00 C ATOM 238 C LYS A 17 -2.105 4.318 2.767 1.00 0.00 C ATOM 239 O LYS A 17 -2.319 5.272 3.515 1.00 0.00 O ATOM 240 CB LYS A 17 -0.324 4.861 1.096 1.00 0.00 C ATOM 241 CG LYS A 17 -1.009 4.431 -0.192 1.00 0.00 C ATOM 242 CD LYS A 17 -1.505 5.628 -0.987 1.00 0.00 C ATOM 243 CE LYS A 17 -1.296 5.430 -2.480 1.00 0.00 C ATOM 244 NZ LYS A 17 -1.106 6.724 -3.191 1.00 0.00 N ATOM 0 H LYS A 17 -0.138 2.400 1.048 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.001 4.207 3.122 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.590 5.896 1.311 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.756 4.833 0.950 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.313 3.853 -0.800 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.848 3.776 0.042 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.564 5.787 -0.785 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.980 6.526 -0.661 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.425 4.795 -2.643 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.155 4.908 -2.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.967 6.545 -4.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.947 7.321 -3.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.271 7.211 -2.808 1.00 0.00 H new ATOM 258 N GLN A 18 -3.069 3.521 2.318 1.00 0.00 N ATOM 259 CA GLN A 18 -4.465 3.724 2.686 1.00 0.00 C ATOM 260 C GLN A 18 -4.821 2.960 3.955 1.00 0.00 C ATOM 261 O GLN A 18 -5.822 3.256 4.608 1.00 0.00 O ATOM 262 CB GLN A 18 -5.383 3.264 1.553 1.00 0.00 C ATOM 263 CG GLN A 18 -4.914 3.686 0.169 1.00 0.00 C ATOM 264 CD GLN A 18 -5.342 5.095 -0.186 1.00 0.00 C ATOM 265 OE1 GLN A 18 -4.814 6.071 0.348 1.00 0.00 O ATOM 266 NE2 GLN A 18 -6.306 5.210 -1.093 1.00 0.00 N ATOM 0 H GLN A 18 -2.908 2.727 1.698 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.605 4.790 2.868 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.464 2.177 1.583 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.383 3.663 1.724 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.827 3.617 0.121 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.310 2.992 -0.572 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -6.716 4.374 -1.510 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.636 6.134 -1.372 1.00 0.00 H new ATOM 275 N CYS A 19 -4.015 1.958 4.290 1.00 0.00 N ATOM 276 CA CYS A 19 -4.269 1.139 5.465 1.00 0.00 C ATOM 277 C CYS A 19 -3.117 1.226 6.480 1.00 0.00 C ATOM 278 O CYS A 19 -2.822 2.308 6.989 1.00 0.00 O ATOM 279 CB CYS A 19 -4.532 -0.303 5.022 1.00 0.00 C ATOM 280 SG CYS A 19 -5.336 -1.331 6.274 1.00 0.00 S ATOM 0 H CYS A 19 -3.182 1.695 3.764 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.153 1.518 5.979 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.154 -0.288 4.127 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.584 -0.764 4.744 1.00 0.00 H new ATOM 0 HG CYS A 19 -5.243 -2.582 5.933 1.00 0.00 H new ATOM 285 N HIS A 20 -2.479 0.094 6.787 1.00 0.00 N ATOM 286 CA HIS A 20 -1.384 0.069 7.755 1.00 0.00 C ATOM 287 C HIS A 20 -0.154 0.819 7.247 1.00 0.00 C ATOM 288 O HIS A 20 0.683 1.251 8.039 1.00 0.00 O ATOM 289 CB HIS A 20 -1.009 -1.377 8.085 1.00 0.00 C ATOM 290 CG HIS A 20 -2.051 -2.095 8.884 1.00 0.00 C ATOM 291 ND1 HIS A 20 -2.805 -3.104 8.336 1.00 0.00 N ATOM 292 CD2 HIS A 20 -2.424 -1.914 10.175 1.00 0.00 C ATOM 293 CE1 HIS A 20 -3.615 -3.512 9.296 1.00 0.00 C ATOM 294 NE2 HIS A 20 -3.420 -2.821 10.429 1.00 0.00 N ATOM 0 H HIS A 20 -2.702 -0.814 6.380 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.732 0.574 8.656 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.836 -1.920 7.156 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.070 -1.384 8.638 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.750 -3.464 7.383 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.015 -1.194 10.869 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.342 -4.302 9.183 1.00 0.00 H new