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 8 CYS SG : rot -81:sc= -0.847 USER MOD Set 1.2: A 10 CYS SG : rot -97:sc= 1.85 USER MOD Set 1.3: A 12 SER OG : rot 73:sc= 1.36 USER MOD Set 1.4: A 19 CYS SG : rot -150:sc= 0.207 USER MOD Set 1.5: A 20 HIS : no HE2:sc= 0.516 K(o=3.1,f=-1.6!) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.00763) 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 X(o=0,f=-0.096) USER MOD ----------------------------------------------------------------- ATOM 41 N GLY A 3 5.361 -1.914 -1.842 1.00 0.00 N ATOM 42 CA GLY A 3 4.802 -0.948 -2.762 1.00 0.00 C ATOM 43 C GLY A 3 3.454 -0.450 -2.288 1.00 0.00 C ATOM 44 O GLY A 3 2.422 -0.996 -2.665 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.486 -0.106 -2.868 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.698 -1.400 -3.748 1.00 0.00 H new ATOM 48 N ARG A 4 3.472 0.576 -1.436 1.00 0.00 N ATOM 49 CA ARG A 4 2.247 1.155 -0.871 1.00 0.00 C ATOM 50 C ARG A 4 1.088 1.177 -1.872 1.00 0.00 C ATOM 51 O ARG A 4 -0.075 1.093 -1.479 1.00 0.00 O ATOM 52 CB ARG A 4 2.492 2.572 -0.339 1.00 0.00 C ATOM 53 CG ARG A 4 3.661 3.300 -0.982 1.00 0.00 C ATOM 54 CD ARG A 4 4.315 4.250 0.004 1.00 0.00 C ATOM 55 NE ARG A 4 5.641 4.675 -0.438 1.00 0.00 N ATOM 56 CZ ARG A 4 5.851 5.633 -1.339 1.00 0.00 C ATOM 57 NH1 ARG A 4 4.826 6.268 -1.894 1.00 0.00 N ATOM 58 NH2 ARG A 4 7.089 5.957 -1.684 1.00 0.00 N ATOM 0 H ARG A 4 4.329 1.028 -1.118 1.00 0.00 H new ATOM 0 HA ARG A 4 1.963 0.504 -0.044 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.588 3.162 -0.488 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.663 2.517 0.736 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.395 2.576 -1.337 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.314 3.856 -1.853 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.680 5.126 0.138 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.396 3.763 0.976 1.00 0.00 H new ATOM 0 HE ARG A 4 6.454 4.211 -0.033 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.871 6.023 -1.631 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.993 7.001 -2.583 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.880 5.473 -1.260 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.251 6.691 -2.374 1.00 0.00 H new ATOM 72 N ASN A 5 1.405 1.292 -3.157 1.00 0.00 N ATOM 73 CA ASN A 5 0.378 1.323 -4.196 1.00 0.00 C ATOM 74 C ASN A 5 -0.298 -0.042 -4.372 1.00 0.00 C ATOM 75 O ASN A 5 -1.185 -0.195 -5.211 1.00 0.00 O ATOM 76 CB ASN A 5 0.987 1.774 -5.525 1.00 0.00 C ATOM 77 CG ASN A 5 -0.010 2.511 -6.397 1.00 0.00 C ATOM 78 OD1 ASN A 5 -0.445 2.000 -7.430 1.00 0.00 O ATOM 79 ND2 ASN A 5 -0.376 3.718 -5.986 1.00 0.00 N ATOM 0 H ASN A 5 2.361 1.365 -3.505 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.385 2.035 -3.881 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.842 2.421 -5.329 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.363 0.904 -6.063 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.044 4.262 -6.532 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.010 4.102 -5.123 1.00 0.00 H new ATOM 86 N ASP A 6 0.124 -1.031 -3.584 1.00 0.00 N ATOM 87 CA ASP A 6 -0.439 -2.373 -3.662 1.00 0.00 C ATOM 88 C ASP A 6 -1.294 -2.673 -2.430 1.00 0.00 C ATOM 89 O ASP A 6 -0.981 -2.229 -1.325 1.00 0.00 O ATOM 90 CB ASP A 6 0.688 -3.405 -3.788 1.00 0.00 C ATOM 91 CG ASP A 6 0.193 -4.837 -3.701 1.00 0.00 C ATOM 92 OD1 ASP A 6 -0.068 -5.308 -2.574 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.066 -5.488 -4.760 1.00 0.00 O ATOM 0 H ASP A 6 0.857 -0.924 -2.883 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.077 -2.432 -4.544 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.201 -3.261 -4.739 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.422 -3.232 -3.001 1.00 0.00 H new ATOM 98 N PRO A 7 -2.387 -3.437 -2.605 1.00 0.00 N ATOM 99 CA PRO A 7 -3.289 -3.800 -1.510 1.00 0.00 C ATOM 100 C PRO A 7 -2.544 -4.302 -0.274 1.00 0.00 C ATOM 101 O PRO A 7 -1.780 -5.265 -0.345 1.00 0.00 O ATOM 102 CB PRO A 7 -4.160 -4.922 -2.105 1.00 0.00 C ATOM 103 CG PRO A 7 -3.558 -5.247 -3.435 1.00 0.00 C ATOM 104 CD PRO A 7 -2.837 -4.009 -3.878 1.00 0.00 C ATOM 0 HA PRO A 7 -3.861 -2.939 -1.164 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.167 -5.797 -1.455 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.195 -4.597 -2.214 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.872 -6.091 -3.357 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.328 -5.528 -4.153 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.001 -4.240 -4.538 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.493 -3.328 -4.420 1.00 0.00 H new ATOM 112 N CYS A 8 -2.779 -3.636 0.857 1.00 0.00 N ATOM 113 CA CYS A 8 -2.148 -3.993 2.129 1.00 0.00 C ATOM 114 C CYS A 8 -2.037 -5.511 2.296 1.00 0.00 C ATOM 115 O CYS A 8 -2.984 -6.244 2.010 1.00 0.00 O ATOM 116 CB CYS A 8 -2.958 -3.405 3.287 1.00 0.00 C ATOM 117 SG CYS A 8 -1.979 -2.991 4.747 1.00 0.00 S ATOM 0 H CYS A 8 -3.410 -2.837 0.918 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.139 -3.580 2.133 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.467 -2.506 2.939 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.731 -4.118 3.573 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.769 -4.066 5.448 1.00 0.00 H new ATOM 122 N PRO A 9 -0.873 -6.005 2.758 1.00 0.00 N ATOM 123 CA PRO A 9 -0.648 -7.442 2.956 1.00 0.00 C ATOM 124 C PRO A 9 -1.589 -8.046 3.995 1.00 0.00 C ATOM 125 O PRO A 9 -1.852 -9.248 3.981 1.00 0.00 O ATOM 126 CB PRO A 9 0.805 -7.522 3.441 1.00 0.00 C ATOM 127 CG PRO A 9 1.113 -6.161 3.963 1.00 0.00 C ATOM 128 CD PRO A 9 0.313 -5.209 3.121 1.00 0.00 C ATOM 0 HA PRO A 9 -0.836 -8.005 2.042 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.921 -8.278 4.218 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.478 -7.795 2.628 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.842 -6.075 5.015 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.179 -5.946 3.890 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.042 -4.310 3.675 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.867 -4.886 2.240 1.00 0.00 H new ATOM 136 N CYS A 10 -2.091 -7.208 4.898 1.00 0.00 N ATOM 137 CA CYS A 10 -2.999 -7.669 5.943 1.00 0.00 C ATOM 138 C CYS A 10 -4.244 -8.313 5.338 1.00 0.00 C ATOM 139 O CYS A 10 -4.841 -9.212 5.931 1.00 0.00 O ATOM 140 CB CYS A 10 -3.398 -6.506 6.855 1.00 0.00 C ATOM 141 SG CYS A 10 -4.436 -5.256 6.059 1.00 0.00 S ATOM 0 H CYS A 10 -1.885 -6.209 4.927 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.478 -8.420 6.537 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.928 -6.904 7.720 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.493 -6.026 7.228 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.693 -4.269 5.654 1.00 0.00 H new ATOM 146 N GLY A 11 -4.631 -7.847 4.154 1.00 0.00 N ATOM 147 CA GLY A 11 -5.802 -8.390 3.490 1.00 0.00 C ATOM 148 C GLY A 11 -7.087 -7.722 3.939 1.00 0.00 C ATOM 149 O GLY A 11 -8.115 -8.382 4.095 1.00 0.00 O ATOM 0 H GLY A 11 -4.155 -7.104 3.643 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.692 -8.271 2.412 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.864 -9.460 3.688 1.00 0.00 H new ATOM 153 N SER A 12 -7.029 -6.411 4.147 1.00 0.00 N ATOM 154 CA SER A 12 -8.199 -5.654 4.580 1.00 0.00 C ATOM 155 C SER A 12 -8.989 -5.140 3.381 1.00 0.00 C ATOM 156 O SER A 12 -10.214 -5.031 3.434 1.00 0.00 O ATOM 157 CB SER A 12 -7.773 -4.481 5.465 1.00 0.00 C ATOM 158 OG SER A 12 -7.358 -4.931 6.744 1.00 0.00 O ATOM 0 H SER A 12 -6.186 -5.851 4.023 1.00 0.00 H new ATOM 0 HA SER A 12 -8.840 -6.321 5.156 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.959 -3.937 4.986 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.603 -3.783 5.573 1.00 0.00 H new ATOM 0 HG SER A 12 -6.485 -5.370 6.669 1.00 0.00 H new ATOM 164 N GLY A 13 -8.280 -4.826 2.302 1.00 0.00 N ATOM 165 CA GLY A 13 -8.931 -4.327 1.105 1.00 0.00 C ATOM 166 C GLY A 13 -8.258 -3.086 0.551 1.00 0.00 C ATOM 167 O GLY A 13 -8.113 -2.938 -0.661 1.00 0.00 O ATOM 0 H GLY A 13 -7.266 -4.908 2.235 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.931 -5.107 0.343 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.973 -4.101 1.330 1.00 0.00 H new ATOM 171 N LYS A 14 -7.843 -2.194 1.445 1.00 0.00 N ATOM 172 CA LYS A 14 -7.178 -0.959 1.042 1.00 0.00 C ATOM 173 C LYS A 14 -5.684 -1.188 0.849 1.00 0.00 C ATOM 174 O LYS A 14 -5.143 -2.208 1.276 1.00 0.00 O ATOM 175 CB LYS A 14 -7.406 0.133 2.089 1.00 0.00 C ATOM 176 CG LYS A 14 -8.831 0.185 2.616 1.00 0.00 C ATOM 177 CD LYS A 14 -8.935 1.056 3.858 1.00 0.00 C ATOM 178 CE LYS A 14 -10.158 0.701 4.690 1.00 0.00 C ATOM 179 NZ LYS A 14 -10.943 1.908 5.068 1.00 0.00 N ATOM 0 H LYS A 14 -7.955 -2.303 2.453 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.606 -0.637 0.093 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.725 -0.029 2.924 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.153 1.100 1.654 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.492 0.574 1.842 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.171 -0.824 2.849 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.036 0.937 4.463 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.986 2.105 3.565 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.793 0.017 4.128 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.843 0.176 5.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.768 1.623 5.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.345 2.550 5.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.266 2.396 4.208 1.00 0.00 H new ATOM 193 N LYS A 15 -5.018 -0.228 0.213 1.00 0.00 N ATOM 194 CA LYS A 15 -3.583 -0.331 -0.023 1.00 0.00 C ATOM 195 C LYS A 15 -2.815 -0.078 1.267 1.00 0.00 C ATOM 196 O LYS A 15 -3.411 0.120 2.326 1.00 0.00 O ATOM 197 CB LYS A 15 -3.134 0.662 -1.097 1.00 0.00 C ATOM 198 CG LYS A 15 -4.074 0.752 -2.286 1.00 0.00 C ATOM 199 CD LYS A 15 -4.012 -0.501 -3.143 1.00 0.00 C ATOM 200 CE LYS A 15 -5.129 -1.469 -2.793 1.00 0.00 C ATOM 201 NZ LYS A 15 -6.439 -1.031 -3.350 1.00 0.00 N ATOM 0 H LYS A 15 -5.447 0.625 -0.146 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.370 -1.341 -0.373 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.039 1.650 -0.647 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.143 0.376 -1.451 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.094 0.902 -1.933 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.814 1.621 -2.891 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.083 -0.227 -4.196 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.048 -0.991 -3.005 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.884 -2.459 -3.177 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.207 -1.557 -1.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.211 -1.472 -2.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.516 0.004 -3.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.506 -1.319 -4.347 1.00 0.00 H new ATOM 215 N TYR A 16 -1.492 -0.085 1.175 1.00 0.00 N ATOM 216 CA TYR A 16 -0.651 0.144 2.340 1.00 0.00 C ATOM 217 C TYR A 16 -0.910 1.525 2.937 1.00 0.00 C ATOM 218 O TYR A 16 -1.281 1.644 4.104 1.00 0.00 O ATOM 219 CB TYR A 16 0.822 -0.003 1.962 1.00 0.00 C ATOM 220 CG TYR A 16 1.667 -0.633 3.041 1.00 0.00 C ATOM 221 CD1 TYR A 16 1.178 -1.685 3.804 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.951 -0.172 3.303 1.00 0.00 C ATOM 223 CE1 TYR A 16 1.943 -2.261 4.799 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.724 -0.745 4.295 1.00 0.00 C ATOM 225 CZ TYR A 16 3.216 -1.788 5.042 1.00 0.00 C ATOM 226 OH TYR A 16 3.982 -2.359 6.031 1.00 0.00 O ATOM 0 H TYR A 16 -0.980 -0.246 0.308 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.899 -0.603 3.094 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.897 -0.605 1.057 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.227 0.981 1.725 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.182 -2.059 3.616 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.351 0.646 2.723 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.547 -3.078 5.384 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.722 -0.378 4.485 1.00 0.00 H new ATOM 0 HH TYR A 16 4.852 -1.910 6.071 1.00 0.00 H new ATOM 236 N LYS A 17 -0.717 2.563 2.130 1.00 0.00 N ATOM 237 CA LYS A 17 -0.938 3.932 2.585 1.00 0.00 C ATOM 238 C LYS A 17 -2.403 4.150 2.956 1.00 0.00 C ATOM 239 O LYS A 17 -2.727 5.008 3.776 1.00 0.00 O ATOM 240 CB LYS A 17 -0.523 4.926 1.500 1.00 0.00 C ATOM 241 CG LYS A 17 -1.072 4.586 0.123 1.00 0.00 C ATOM 242 CD LYS A 17 -1.582 5.824 -0.597 1.00 0.00 C ATOM 243 CE LYS A 17 -1.927 5.522 -2.046 1.00 0.00 C ATOM 244 NZ LYS A 17 -3.019 6.399 -2.552 1.00 0.00 N ATOM 0 H LYS A 17 -0.409 2.484 1.161 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.327 4.097 3.472 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.863 5.922 1.782 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.565 4.963 1.449 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.292 4.113 -0.474 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.881 3.862 0.222 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.464 6.207 -0.084 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.825 6.607 -0.558 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.040 5.653 -2.665 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.228 4.478 -2.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.224 6.161 -3.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.874 6.255 -1.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.723 7.394 -2.489 1.00 0.00 H new ATOM 258 N GLN A 18 -3.283 3.363 2.343 1.00 0.00 N ATOM 259 CA GLN A 18 -4.717 3.462 2.600 1.00 0.00 C ATOM 260 C GLN A 18 -5.148 2.501 3.697 1.00 0.00 C ATOM 261 O GLN A 18 -6.337 2.219 3.846 1.00 0.00 O ATOM 262 CB GLN A 18 -5.500 3.129 1.334 1.00 0.00 C ATOM 263 CG GLN A 18 -4.925 3.755 0.073 1.00 0.00 C ATOM 264 CD GLN A 18 -5.981 4.443 -0.771 1.00 0.00 C ATOM 265 OE1 GLN A 18 -5.986 5.666 -0.905 1.00 0.00 O ATOM 266 NE2 GLN A 18 -6.883 3.655 -1.346 1.00 0.00 N ATOM 0 H GLN A 18 -3.027 2.647 1.663 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.923 4.484 2.917 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.529 2.046 1.210 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.530 3.463 1.457 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.157 4.478 0.348 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.437 2.983 -0.521 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -6.841 2.645 -1.207 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -7.618 4.060 -1.926 1.00 0.00 H new ATOM 275 N CYS A 19 -4.190 1.974 4.445 1.00 0.00 N ATOM 276 CA CYS A 19 -4.508 1.025 5.496 1.00 0.00 C ATOM 277 C CYS A 19 -3.503 1.104 6.639 1.00 0.00 C ATOM 278 O CYS A 19 -3.778 1.705 7.677 1.00 0.00 O ATOM 279 CB CYS A 19 -4.552 -0.381 4.899 1.00 0.00 C ATOM 280 SG CYS A 19 -5.439 -1.590 5.910 1.00 0.00 S ATOM 0 H CYS A 19 -3.197 2.186 4.344 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.484 1.271 5.915 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.022 -0.332 3.917 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.531 -0.731 4.747 1.00 0.00 H new ATOM 0 HG CYS A 19 -4.927 -2.770 5.723 1.00 0.00 H new ATOM 285 N HIS A 20 -2.337 0.500 6.447 1.00 0.00 N ATOM 286 CA HIS A 20 -1.301 0.514 7.469 1.00 0.00 C ATOM 287 C HIS A 20 -0.176 1.471 7.082 1.00 0.00 C ATOM 288 O HIS A 20 -0.190 2.637 7.472 1.00 0.00 O ATOM 289 CB HIS A 20 -0.761 -0.900 7.694 1.00 0.00 C ATOM 290 CG HIS A 20 -1.633 -1.730 8.583 1.00 0.00 C ATOM 291 ND1 HIS A 20 -2.488 -2.677 8.071 1.00 0.00 N ATOM 292 CD2 HIS A 20 -1.752 -1.710 9.931 1.00 0.00 C ATOM 293 CE1 HIS A 20 -3.102 -3.210 9.112 1.00 0.00 C ATOM 294 NE2 HIS A 20 -2.689 -2.655 10.262 1.00 0.00 N ATOM 0 H HIS A 20 -2.087 -0.004 5.596 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.737 0.868 8.403 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.656 -1.399 6.731 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.236 -0.836 8.131 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.621 -2.918 7.089 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.212 -1.072 10.615 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.843 -3.993 9.046 1.00 0.00 H new