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 -88:sc= -2.01 USER MOD Set 1.2: A 10 CYS SG : rot -101:sc= 0.382 USER MOD Set 1.3: A 12 SER OG : rot 96:sc= 0.802 USER MOD Set 1.4: A 19 CYS SG : rot -162:sc= 0.0692 USER MOD Set 1.5: A 20 HIS : no HE2:sc= 0.311 K(o=-0.44,f=-3.4) USER MOD Single : A 5 ASN : amide:sc= 0.672 K(o=0.67,f=-0.29) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 41 N GLY A 3 5.370 -1.859 -1.859 1.00 0.00 N ATOM 42 CA GLY A 3 4.777 -0.908 -2.772 1.00 0.00 C ATOM 43 C GLY A 3 3.440 -0.415 -2.262 1.00 0.00 C ATOM 44 O GLY A 3 2.399 -0.955 -2.624 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.451 -0.062 -2.908 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.647 -1.372 -3.750 1.00 0.00 H new ATOM 48 N ARG A 4 3.478 0.598 -1.397 1.00 0.00 N ATOM 49 CA ARG A 4 2.266 1.171 -0.797 1.00 0.00 C ATOM 50 C ARG A 4 1.086 1.206 -1.770 1.00 0.00 C ATOM 51 O ARG A 4 -0.068 1.108 -1.356 1.00 0.00 O ATOM 52 CB ARG A 4 2.523 2.581 -0.253 1.00 0.00 C ATOM 53 CG ARG A 4 3.682 3.316 -0.907 1.00 0.00 C ATOM 54 CD ARG A 4 4.325 4.279 0.071 1.00 0.00 C ATOM 55 NE ARG A 4 5.737 4.505 -0.228 1.00 0.00 N ATOM 56 CZ ARG A 4 6.713 3.674 0.127 1.00 0.00 C ATOM 57 NH1 ARG A 4 6.436 2.558 0.791 1.00 0.00 N ATOM 58 NH2 ARG A 4 7.971 3.958 -0.182 1.00 0.00 N ATOM 0 H ARG A 4 4.343 1.045 -1.092 1.00 0.00 H new ATOM 0 HA ARG A 4 2.001 0.510 0.028 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.617 3.174 -0.379 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.713 2.513 0.818 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.423 2.598 -1.258 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.327 3.861 -1.781 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.793 5.230 0.046 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.228 3.886 1.083 1.00 0.00 H new ATOM 0 HE ARG A 4 5.989 5.351 -0.740 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.470 2.334 1.032 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.189 1.925 1.060 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.190 4.814 -0.692 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.719 3.321 0.090 1.00 0.00 H new ATOM 72 N ASN A 5 1.376 1.345 -3.059 1.00 0.00 N ATOM 73 CA ASN A 5 0.331 1.392 -4.079 1.00 0.00 C ATOM 74 C ASN A 5 -0.352 0.030 -4.260 1.00 0.00 C ATOM 75 O ASN A 5 -1.251 -0.112 -5.088 1.00 0.00 O ATOM 76 CB ASN A 5 0.919 1.857 -5.412 1.00 0.00 C ATOM 77 CG ASN A 5 -0.090 2.604 -6.260 1.00 0.00 C ATOM 78 OD1 ASN A 5 0.006 3.820 -6.433 1.00 0.00 O ATOM 79 ND2 ASN A 5 -1.066 1.880 -6.796 1.00 0.00 N ATOM 0 H ASN A 5 2.325 1.427 -3.424 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.424 2.102 -3.743 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.778 2.501 -5.222 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.285 0.992 -5.966 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.774 2.329 -7.377 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.107 0.875 -6.627 1.00 0.00 H new ATOM 86 N ASP A 6 0.079 -0.967 -3.489 1.00 0.00 N ATOM 87 CA ASP A 6 -0.490 -2.307 -3.574 1.00 0.00 C ATOM 88 C ASP A 6 -1.377 -2.595 -2.366 1.00 0.00 C ATOM 89 O ASP A 6 -1.112 -2.118 -1.262 1.00 0.00 O ATOM 90 CB ASP A 6 0.635 -3.347 -3.671 1.00 0.00 C ATOM 91 CG ASP A 6 0.169 -4.760 -3.371 1.00 0.00 C ATOM 92 OD1 ASP A 6 -0.003 -5.088 -2.178 1.00 0.00 O ATOM 93 OD2 ASP A 6 -0.023 -5.538 -4.329 1.00 0.00 O ATOM 0 H ASP A 6 0.822 -0.870 -2.797 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.107 -2.367 -4.470 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.063 -3.317 -4.673 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.431 -3.078 -2.976 1.00 0.00 H new ATOM 98 N PRO A 7 -2.445 -3.388 -2.559 1.00 0.00 N ATOM 99 CA PRO A 7 -3.371 -3.743 -1.481 1.00 0.00 C ATOM 100 C PRO A 7 -2.646 -4.224 -0.228 1.00 0.00 C ATOM 101 O PRO A 7 -1.875 -5.182 -0.276 1.00 0.00 O ATOM 102 CB PRO A 7 -4.199 -4.875 -2.089 1.00 0.00 C ATOM 103 CG PRO A 7 -4.174 -4.616 -3.555 1.00 0.00 C ATOM 104 CD PRO A 7 -2.832 -4.000 -3.846 1.00 0.00 C ATOM 0 HA PRO A 7 -3.965 -2.890 -1.153 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.772 -5.849 -1.852 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.219 -4.871 -1.703 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.309 -5.540 -4.117 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.982 -3.945 -3.846 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.108 -4.749 -4.168 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.896 -3.257 -4.641 1.00 0.00 H new ATOM 112 N CYS A 8 -2.900 -3.548 0.893 1.00 0.00 N ATOM 113 CA CYS A 8 -2.278 -3.892 2.173 1.00 0.00 C ATOM 114 C CYS A 8 -2.182 -5.409 2.363 1.00 0.00 C ATOM 115 O CYS A 8 -3.148 -6.133 2.118 1.00 0.00 O ATOM 116 CB CYS A 8 -3.078 -3.276 3.323 1.00 0.00 C ATOM 117 SG CYS A 8 -2.119 -3.003 4.830 1.00 0.00 S ATOM 0 H CYS A 8 -3.537 -2.753 0.940 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.266 -3.488 2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.493 -2.324 2.993 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.920 -3.928 3.555 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.154 -4.074 5.566 1.00 0.00 H new ATOM 122 N PRO A 9 -1.011 -5.910 2.799 1.00 0.00 N ATOM 123 CA PRO A 9 -0.798 -7.347 3.015 1.00 0.00 C ATOM 124 C PRO A 9 -1.671 -7.914 4.131 1.00 0.00 C ATOM 125 O PRO A 9 -1.838 -9.129 4.241 1.00 0.00 O ATOM 126 CB PRO A 9 0.683 -7.440 3.398 1.00 0.00 C ATOM 127 CG PRO A 9 1.036 -6.083 3.900 1.00 0.00 C ATOM 128 CD PRO A 9 0.194 -5.122 3.112 1.00 0.00 C ATOM 0 HA PRO A 9 -1.062 -7.926 2.130 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.846 -8.199 4.163 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.296 -7.716 2.540 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.833 -5.996 4.967 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.097 -5.878 3.760 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.047 -4.230 3.690 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.703 -4.788 2.208 1.00 0.00 H new ATOM 136 N CYS A 10 -2.229 -7.034 4.959 1.00 0.00 N ATOM 137 CA CYS A 10 -3.081 -7.462 6.063 1.00 0.00 C ATOM 138 C CYS A 10 -4.268 -8.277 5.555 1.00 0.00 C ATOM 139 O CYS A 10 -4.781 -9.147 6.258 1.00 0.00 O ATOM 140 CB CYS A 10 -3.577 -6.249 6.857 1.00 0.00 C ATOM 141 SG CYS A 10 -4.732 -5.190 5.953 1.00 0.00 S ATOM 0 H CYS A 10 -2.107 -6.024 4.886 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.486 -8.096 6.720 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.061 -6.599 7.769 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.717 -5.652 7.161 1.00 0.00 H new ATOM 0 HG CYS A 10 -4.103 -4.143 5.508 1.00 0.00 H new ATOM 146 N GLY A 11 -4.697 -7.989 4.330 1.00 0.00 N ATOM 147 CA GLY A 11 -5.818 -8.705 3.750 1.00 0.00 C ATOM 148 C GLY A 11 -7.146 -8.027 4.025 1.00 0.00 C ATOM 149 O GLY A 11 -8.178 -8.688 4.131 1.00 0.00 O ATOM 0 H GLY A 11 -4.288 -7.273 3.729 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.673 -8.789 2.673 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.842 -9.719 4.148 1.00 0.00 H new ATOM 153 N SER A 12 -7.119 -6.702 4.138 1.00 0.00 N ATOM 154 CA SER A 12 -8.330 -5.934 4.400 1.00 0.00 C ATOM 155 C SER A 12 -9.005 -5.519 3.098 1.00 0.00 C ATOM 156 O SER A 12 -10.203 -5.729 2.913 1.00 0.00 O ATOM 157 CB SER A 12 -8.002 -4.695 5.236 1.00 0.00 C ATOM 158 OG SER A 12 -7.855 -5.026 6.605 1.00 0.00 O ATOM 0 H SER A 12 -6.273 -6.139 4.052 1.00 0.00 H new ATOM 0 HA SER A 12 -9.019 -6.569 4.958 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.083 -4.238 4.869 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.794 -3.955 5.121 1.00 0.00 H new ATOM 0 HG SER A 12 -6.905 -5.154 6.810 1.00 0.00 H new ATOM 164 N GLY A 13 -8.227 -4.928 2.196 1.00 0.00 N ATOM 165 CA GLY A 13 -8.767 -4.494 0.921 1.00 0.00 C ATOM 166 C GLY A 13 -8.168 -3.181 0.454 1.00 0.00 C ATOM 167 O GLY A 13 -8.092 -2.918 -0.746 1.00 0.00 O ATOM 0 H GLY A 13 -7.232 -4.742 2.326 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.580 -5.262 0.171 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.848 -4.387 1.005 1.00 0.00 H new ATOM 171 N LYS A 14 -7.743 -2.356 1.405 1.00 0.00 N ATOM 172 CA LYS A 14 -7.148 -1.063 1.086 1.00 0.00 C ATOM 173 C LYS A 14 -5.642 -1.190 0.890 1.00 0.00 C ATOM 174 O LYS A 14 -5.015 -2.115 1.404 1.00 0.00 O ATOM 175 CB LYS A 14 -7.444 -0.054 2.197 1.00 0.00 C ATOM 176 CG LYS A 14 -8.926 0.124 2.478 1.00 0.00 C ATOM 177 CD LYS A 14 -9.211 1.474 3.118 1.00 0.00 C ATOM 178 CE LYS A 14 -10.481 1.437 3.951 1.00 0.00 C ATOM 179 NZ LYS A 14 -10.190 1.233 5.397 1.00 0.00 N ATOM 0 H LYS A 14 -7.799 -2.560 2.403 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.589 -0.709 0.154 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.946 -0.376 3.111 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.016 0.911 1.924 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.488 0.035 1.548 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.271 -0.673 3.137 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.370 1.764 3.747 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.305 2.233 2.342 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.029 2.370 3.819 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.126 0.635 3.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.082 1.214 5.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.689 0.331 5.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.595 2.012 5.745 1.00 0.00 H new ATOM 193 N LYS A 15 -5.066 -0.249 0.148 1.00 0.00 N ATOM 194 CA LYS A 15 -3.632 -0.254 -0.109 1.00 0.00 C ATOM 195 C LYS A 15 -2.864 0.161 1.142 1.00 0.00 C ATOM 196 O LYS A 15 -3.432 0.741 2.065 1.00 0.00 O ATOM 197 CB LYS A 15 -3.295 0.687 -1.268 1.00 0.00 C ATOM 198 CG LYS A 15 -3.775 0.182 -2.619 1.00 0.00 C ATOM 199 CD LYS A 15 -5.065 0.865 -3.046 1.00 0.00 C ATOM 200 CE LYS A 15 -6.275 -0.022 -2.802 1.00 0.00 C ATOM 201 NZ LYS A 15 -7.057 -0.251 -4.048 1.00 0.00 N ATOM 0 H LYS A 15 -5.570 0.525 -0.285 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.335 -1.267 -0.381 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.741 1.663 -1.075 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.215 0.832 -1.306 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.004 0.358 -3.369 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.932 -0.896 -2.570 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.182 1.799 -2.497 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.009 1.122 -4.104 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.947 -0.980 -2.398 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.916 0.438 -2.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.873 -0.860 -3.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.392 0.661 -4.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.453 -0.713 -4.757 1.00 0.00 H new ATOM 215 N TYR A 16 -1.569 -0.140 1.167 1.00 0.00 N ATOM 216 CA TYR A 16 -0.721 0.200 2.307 1.00 0.00 C ATOM 217 C TYR A 16 -0.932 1.649 2.743 1.00 0.00 C ATOM 218 O TYR A 16 -1.357 1.914 3.867 1.00 0.00 O ATOM 219 CB TYR A 16 0.748 -0.023 1.947 1.00 0.00 C ATOM 220 CG TYR A 16 1.564 -0.664 3.045 1.00 0.00 C ATOM 221 CD1 TYR A 16 1.043 -1.691 3.821 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.862 -0.240 3.302 1.00 0.00 C ATOM 223 CE1 TYR A 16 1.792 -2.278 4.824 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.617 -0.822 4.302 1.00 0.00 C ATOM 225 CZ TYR A 16 3.077 -1.840 5.061 1.00 0.00 C ATOM 226 OH TYR A 16 3.826 -2.421 6.058 1.00 0.00 O ATOM 0 H TYR A 16 -1.082 -0.620 0.410 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.997 -0.449 3.138 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.801 -0.650 1.057 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.197 0.936 1.689 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.036 -2.037 3.638 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.287 0.557 2.711 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.372 -3.076 5.419 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.625 -0.482 4.489 1.00 0.00 H new ATOM 0 HH TYR A 16 4.709 -1.997 6.093 1.00 0.00 H new ATOM 236 N LYS A 17 -0.625 2.582 1.847 1.00 0.00 N ATOM 237 CA LYS A 17 -0.771 4.006 2.134 1.00 0.00 C ATOM 238 C LYS A 17 -2.174 4.331 2.643 1.00 0.00 C ATOM 239 O LYS A 17 -2.373 5.319 3.349 1.00 0.00 O ATOM 240 CB LYS A 17 -0.469 4.831 0.881 1.00 0.00 C ATOM 241 CG LYS A 17 -1.112 4.277 -0.381 1.00 0.00 C ATOM 242 CD LYS A 17 -2.126 5.249 -0.966 1.00 0.00 C ATOM 243 CE LYS A 17 -1.553 6.003 -2.155 1.00 0.00 C ATOM 244 NZ LYS A 17 -0.997 7.326 -1.758 1.00 0.00 N ATOM 0 H LYS A 17 -0.272 2.377 0.912 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.058 4.263 2.917 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.815 5.853 1.037 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.611 4.878 0.738 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.340 4.067 -1.121 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.603 3.331 -0.155 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.018 4.704 -1.275 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.436 5.959 -0.199 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.770 5.405 -2.621 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.332 6.147 -2.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.616 7.808 -2.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.750 7.907 -1.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.236 7.188 -1.063 1.00 0.00 H new ATOM 258 N GLN A 18 -3.144 3.498 2.279 1.00 0.00 N ATOM 259 CA GLN A 18 -4.526 3.704 2.698 1.00 0.00 C ATOM 260 C GLN A 18 -4.817 2.982 4.008 1.00 0.00 C ATOM 261 O GLN A 18 -5.687 3.393 4.776 1.00 0.00 O ATOM 262 CB GLN A 18 -5.486 3.200 1.622 1.00 0.00 C ATOM 263 CG GLN A 18 -5.122 3.650 0.216 1.00 0.00 C ATOM 264 CD GLN A 18 -6.003 4.781 -0.279 1.00 0.00 C ATOM 265 OE1 GLN A 18 -5.773 5.947 0.039 1.00 0.00 O ATOM 266 NE2 GLN A 18 -7.018 4.440 -1.064 1.00 0.00 N ATOM 0 H GLN A 18 -2.999 2.674 1.695 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.671 4.774 2.847 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.509 2.111 1.650 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.493 3.546 1.855 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.081 3.971 0.199 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.206 2.804 -0.466 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.172 3.460 -1.302 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -7.644 5.158 -1.429 1.00 0.00 H new ATOM 275 N CYS A 19 -4.099 1.891 4.247 1.00 0.00 N ATOM 276 CA CYS A 19 -4.295 1.096 5.450 1.00 0.00 C ATOM 277 C CYS A 19 -3.081 1.198 6.388 1.00 0.00 C ATOM 278 O CYS A 19 -2.742 2.290 6.843 1.00 0.00 O ATOM 279 CB CYS A 19 -4.586 -0.354 5.051 1.00 0.00 C ATOM 280 SG CYS A 19 -5.312 -1.356 6.370 1.00 0.00 S ATOM 0 H CYS A 19 -3.375 1.537 3.622 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.149 1.484 6.005 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.262 -0.355 4.196 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.658 -0.822 4.724 1.00 0.00 H new ATOM 0 HG CYS A 19 -5.180 -2.616 6.080 1.00 0.00 H new ATOM 285 N HIS A 20 -2.433 0.068 6.687 1.00 0.00 N ATOM 286 CA HIS A 20 -1.277 0.064 7.576 1.00 0.00 C ATOM 287 C HIS A 20 -0.169 0.974 7.052 1.00 0.00 C ATOM 288 O HIS A 20 0.424 1.743 7.808 1.00 0.00 O ATOM 289 CB HIS A 20 -0.742 -1.360 7.745 1.00 0.00 C ATOM 290 CG HIS A 20 -1.565 -2.203 8.669 1.00 0.00 C ATOM 291 ND1 HIS A 20 -2.575 -3.005 8.198 1.00 0.00 N ATOM 292 CD2 HIS A 20 -1.486 -2.333 10.015 1.00 0.00 C ATOM 293 CE1 HIS A 20 -3.088 -3.602 9.259 1.00 0.00 C ATOM 294 NE2 HIS A 20 -2.460 -3.226 10.385 1.00 0.00 N ATOM 0 H HIS A 20 -2.691 -0.850 6.326 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.602 0.445 8.544 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.699 -1.842 6.768 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.280 -1.313 8.122 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.869 -3.117 7.228 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.790 -1.831 10.671 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.908 -4.304 9.225 1.00 0.00 H new