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 -87:sc= -1.83 USER MOD Set 1.2: A 10 CYS SG : rot -97:sc= 0.406 USER MOD Set 1.3: A 12 SER OG : rot -97:sc= 1.03 USER MOD Set 1.4: A 19 CYS SG : rot -158:sc= 0.0461 USER MOD Set 1.5: A 20 HIS : no HE2:sc= 0.147 K(o=-0.21,f=-1.9) USER MOD Single : A 5 ASN : amide:sc= -0.713 X(o=-0.71,f=-1.1) 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= -1.15 K(o=-1.1,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 41 N GLY A 3 5.041 -2.305 -1.926 1.00 0.00 N ATOM 42 CA GLY A 3 4.453 -1.267 -2.748 1.00 0.00 C ATOM 43 C GLY A 3 3.319 -0.571 -2.026 1.00 0.00 C ATOM 44 O GLY A 3 2.195 -1.066 -2.004 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.217 -0.538 -3.019 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.084 -1.701 -3.677 1.00 0.00 H new ATOM 48 N ARG A 4 3.623 0.565 -1.409 1.00 0.00 N ATOM 49 CA ARG A 4 2.630 1.318 -0.656 1.00 0.00 C ATOM 50 C ARG A 4 1.325 1.495 -1.431 1.00 0.00 C ATOM 51 O ARG A 4 0.256 1.634 -0.836 1.00 0.00 O ATOM 52 CB ARG A 4 3.183 2.684 -0.265 1.00 0.00 C ATOM 53 CG ARG A 4 2.587 3.214 1.022 1.00 0.00 C ATOM 54 CD ARG A 4 3.323 4.450 1.507 1.00 0.00 C ATOM 55 NE ARG A 4 3.421 4.496 2.964 1.00 0.00 N ATOM 56 CZ ARG A 4 4.323 3.816 3.669 1.00 0.00 C ATOM 57 NH1 ARG A 4 5.203 3.034 3.056 1.00 0.00 N ATOM 58 NH2 ARG A 4 4.344 3.917 4.992 1.00 0.00 N ATOM 0 H ARG A 4 4.553 0.985 -1.416 1.00 0.00 H new ATOM 0 HA ARG A 4 2.407 0.740 0.241 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.265 2.615 -0.157 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.988 3.393 -1.069 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.535 3.453 0.866 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.628 2.440 1.789 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.324 4.467 1.076 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.807 5.342 1.151 1.00 0.00 H new ATOM 0 HE ARG A 4 2.759 5.084 3.471 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.191 2.951 2.039 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.892 2.516 3.602 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.669 4.515 5.469 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.035 3.396 5.532 1.00 0.00 H new ATOM 72 N ASN A 5 1.417 1.500 -2.755 1.00 0.00 N ATOM 73 CA ASN A 5 0.237 1.673 -3.597 1.00 0.00 C ATOM 74 C ASN A 5 -0.455 0.337 -3.883 1.00 0.00 C ATOM 75 O ASN A 5 -1.461 0.292 -4.591 1.00 0.00 O ATOM 76 CB ASN A 5 0.622 2.350 -4.913 1.00 0.00 C ATOM 77 CG ASN A 5 -0.587 2.693 -5.762 1.00 0.00 C ATOM 78 OD1 ASN A 5 -0.983 1.924 -6.637 1.00 0.00 O ATOM 79 ND2 ASN A 5 -1.178 3.854 -5.508 1.00 0.00 N ATOM 0 H ASN A 5 2.291 1.387 -3.268 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.465 2.306 -3.054 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.183 3.260 -4.700 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.284 1.692 -5.477 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.995 4.139 -6.048 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.815 4.461 -4.773 1.00 0.00 H new ATOM 86 N ASP A 6 0.088 -0.744 -3.333 1.00 0.00 N ATOM 87 CA ASP A 6 -0.476 -2.073 -3.534 1.00 0.00 C ATOM 88 C ASP A 6 -1.335 -2.479 -2.337 1.00 0.00 C ATOM 89 O ASP A 6 -1.041 -2.113 -1.200 1.00 0.00 O ATOM 90 CB ASP A 6 0.652 -3.092 -3.756 1.00 0.00 C ATOM 91 CG ASP A 6 0.199 -4.531 -3.590 1.00 0.00 C ATOM 92 OD1 ASP A 6 -0.052 -4.946 -2.440 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.095 -5.241 -4.612 1.00 0.00 O ATOM 0 H ASP A 6 0.920 -0.725 -2.743 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.113 -2.053 -4.418 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.060 -2.960 -4.758 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.460 -2.889 -3.053 1.00 0.00 H new ATOM 98 N PRO A 7 -2.414 -3.246 -2.581 1.00 0.00 N ATOM 99 CA PRO A 7 -3.317 -3.702 -1.523 1.00 0.00 C ATOM 100 C PRO A 7 -2.571 -4.174 -0.278 1.00 0.00 C ATOM 101 O PRO A 7 -1.782 -5.118 -0.333 1.00 0.00 O ATOM 102 CB PRO A 7 -4.053 -4.865 -2.181 1.00 0.00 C ATOM 103 CG PRO A 7 -4.099 -4.505 -3.627 1.00 0.00 C ATOM 104 CD PRO A 7 -2.839 -3.727 -3.912 1.00 0.00 C ATOM 0 HA PRO A 7 -3.970 -2.905 -1.168 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.529 -5.807 -2.023 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.055 -4.985 -1.769 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.152 -5.399 -4.248 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.983 -3.908 -3.851 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.077 -4.355 -4.373 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.026 -2.899 -4.596 1.00 0.00 H new ATOM 112 N CYS A 8 -2.829 -3.504 0.844 1.00 0.00 N ATOM 113 CA CYS A 8 -2.193 -3.835 2.119 1.00 0.00 C ATOM 114 C CYS A 8 -2.103 -5.349 2.326 1.00 0.00 C ATOM 115 O CYS A 8 -3.071 -6.073 2.090 1.00 0.00 O ATOM 116 CB CYS A 8 -2.975 -3.200 3.270 1.00 0.00 C ATOM 117 SG CYS A 8 -1.999 -2.921 4.764 1.00 0.00 S ATOM 0 H CYS A 8 -3.481 -2.721 0.896 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.178 -3.437 2.101 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.385 -2.247 2.934 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.821 -3.841 3.517 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.019 -3.991 5.502 1.00 0.00 H new ATOM 122 N PRO A 9 -0.934 -5.850 2.768 1.00 0.00 N ATOM 123 CA PRO A 9 -0.726 -7.284 3.001 1.00 0.00 C ATOM 124 C PRO A 9 -1.615 -7.838 4.112 1.00 0.00 C ATOM 125 O PRO A 9 -1.818 -9.048 4.208 1.00 0.00 O ATOM 126 CB PRO A 9 0.750 -7.377 3.404 1.00 0.00 C ATOM 127 CG PRO A 9 1.105 -6.013 3.886 1.00 0.00 C ATOM 128 CD PRO A 9 0.275 -5.062 3.072 1.00 0.00 C ATOM 0 HA PRO A 9 -0.980 -7.871 2.119 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.900 -8.123 4.185 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.372 -7.671 2.559 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.892 -5.906 4.950 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.169 -5.816 3.753 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.036 -4.156 3.630 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.792 -4.751 2.164 1.00 0.00 H new ATOM 136 N CYS A 10 -2.140 -6.951 4.953 1.00 0.00 N ATOM 137 CA CYS A 10 -3.003 -7.365 6.056 1.00 0.00 C ATOM 138 C CYS A 10 -4.193 -8.179 5.550 1.00 0.00 C ATOM 139 O CYS A 10 -4.748 -9.002 6.277 1.00 0.00 O ATOM 140 CB CYS A 10 -3.494 -6.144 6.838 1.00 0.00 C ATOM 141 SG CYS A 10 -4.627 -5.076 5.920 1.00 0.00 S ATOM 0 H CYS A 10 -1.984 -5.945 4.893 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.416 -7.998 6.721 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.991 -6.485 7.746 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.631 -5.556 7.149 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.967 -4.078 5.413 1.00 0.00 H new ATOM 146 N GLY A 11 -4.578 -7.946 4.298 1.00 0.00 N ATOM 147 CA GLY A 11 -5.696 -8.669 3.719 1.00 0.00 C ATOM 148 C GLY A 11 -7.027 -7.993 3.980 1.00 0.00 C ATOM 149 O GLY A 11 -8.063 -8.653 4.051 1.00 0.00 O ATOM 0 H GLY A 11 -4.136 -7.270 3.675 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.545 -8.763 2.644 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.720 -9.680 4.127 1.00 0.00 H new ATOM 153 N SER A 12 -7.000 -6.673 4.124 1.00 0.00 N ATOM 154 CA SER A 12 -8.215 -5.906 4.379 1.00 0.00 C ATOM 155 C SER A 12 -8.859 -5.456 3.071 1.00 0.00 C ATOM 156 O SER A 12 -10.083 -5.361 2.971 1.00 0.00 O ATOM 157 CB SER A 12 -7.901 -4.689 5.251 1.00 0.00 C ATOM 158 OG SER A 12 -7.118 -3.743 4.544 1.00 0.00 O ATOM 0 H SER A 12 -6.151 -6.111 4.069 1.00 0.00 H new ATOM 0 HA SER A 12 -8.918 -6.551 4.906 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.830 -4.224 5.579 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.370 -5.008 6.148 1.00 0.00 H new ATOM 0 HG SER A 12 -6.172 -3.867 4.770 1.00 0.00 H new ATOM 164 N GLY A 13 -8.026 -5.179 2.074 1.00 0.00 N ATOM 165 CA GLY A 13 -8.529 -4.739 0.786 1.00 0.00 C ATOM 166 C GLY A 13 -7.990 -3.379 0.390 1.00 0.00 C ATOM 167 O GLY A 13 -7.859 -3.075 -0.796 1.00 0.00 O ATOM 0 H GLY A 13 -7.010 -5.251 2.135 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.258 -5.470 0.024 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.618 -4.700 0.818 1.00 0.00 H new ATOM 171 N LYS A 14 -7.674 -2.558 1.387 1.00 0.00 N ATOM 172 CA LYS A 14 -7.143 -1.223 1.143 1.00 0.00 C ATOM 173 C LYS A 14 -5.637 -1.274 0.913 1.00 0.00 C ATOM 174 O LYS A 14 -4.954 -2.168 1.410 1.00 0.00 O ATOM 175 CB LYS A 14 -7.457 -0.305 2.326 1.00 0.00 C ATOM 176 CG LYS A 14 -8.885 0.213 2.331 1.00 0.00 C ATOM 177 CD LYS A 14 -9.431 0.329 3.745 1.00 0.00 C ATOM 178 CE LYS A 14 -10.894 0.742 3.747 1.00 0.00 C ATOM 179 NZ LYS A 14 -11.692 -0.041 4.731 1.00 0.00 N ATOM 0 H LYS A 14 -7.777 -2.796 2.374 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.618 -0.826 0.246 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.272 -0.846 3.254 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.772 0.543 2.309 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.921 1.188 1.845 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.518 -0.457 1.749 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.321 -0.627 4.258 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.845 1.059 4.303 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.971 1.804 3.981 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.311 0.604 2.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.684 0.271 4.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.640 -1.052 4.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.310 0.110 5.687 1.00 0.00 H new ATOM 193 N LYS A 15 -5.122 -0.307 0.158 1.00 0.00 N ATOM 194 CA LYS A 15 -3.694 -0.245 -0.132 1.00 0.00 C ATOM 195 C LYS A 15 -2.912 0.185 1.104 1.00 0.00 C ATOM 196 O LYS A 15 -3.483 0.712 2.059 1.00 0.00 O ATOM 197 CB LYS A 15 -3.425 0.724 -1.285 1.00 0.00 C ATOM 198 CG LYS A 15 -4.071 0.302 -2.596 1.00 0.00 C ATOM 199 CD LYS A 15 -4.922 1.417 -3.187 1.00 0.00 C ATOM 200 CE LYS A 15 -6.405 1.157 -2.979 1.00 0.00 C ATOM 201 NZ LYS A 15 -7.236 1.811 -4.028 1.00 0.00 N ATOM 0 H LYS A 15 -5.672 0.442 -0.263 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.363 -1.241 -0.424 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.791 1.713 -1.011 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.348 0.812 -1.431 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.297 0.018 -3.309 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.690 -0.580 -2.430 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.650 2.367 -2.726 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.714 1.509 -4.253 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.590 0.083 -2.987 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.704 1.525 -1.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.241 1.610 -3.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.079 2.839 -4.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.969 1.442 -4.963 1.00 0.00 H new ATOM 215 N TYR A 16 -1.602 -0.043 1.081 1.00 0.00 N ATOM 216 CA TYR A 16 -0.738 0.319 2.201 1.00 0.00 C ATOM 217 C TYR A 16 -1.011 1.749 2.669 1.00 0.00 C ATOM 218 O TYR A 16 -1.419 1.970 3.809 1.00 0.00 O ATOM 219 CB TYR A 16 0.729 0.171 1.796 1.00 0.00 C ATOM 220 CG TYR A 16 1.603 -0.494 2.839 1.00 0.00 C ATOM 221 CD1 TYR A 16 1.107 -1.506 3.654 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.926 -0.105 3.009 1.00 0.00 C ATOM 223 CE1 TYR A 16 1.904 -2.108 4.609 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.729 -0.704 3.960 1.00 0.00 C ATOM 225 CZ TYR A 16 3.214 -1.703 4.759 1.00 0.00 C ATOM 226 OH TYR A 16 4.011 -2.301 5.707 1.00 0.00 O ATOM 0 H TYR A 16 -1.114 -0.478 0.298 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.954 -0.355 3.030 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.782 -0.407 0.873 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.134 1.159 1.577 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.082 -1.827 3.539 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.333 0.679 2.387 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.503 -2.892 5.235 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.756 -0.391 4.077 1.00 0.00 H new ATOM 0 HH TYR A 16 4.905 -1.901 5.682 1.00 0.00 H new ATOM 236 N LYS A 17 -0.787 2.715 1.782 1.00 0.00 N ATOM 237 CA LYS A 17 -1.014 4.120 2.108 1.00 0.00 C ATOM 238 C LYS A 17 -2.434 4.337 2.619 1.00 0.00 C ATOM 239 O LYS A 17 -2.685 5.220 3.438 1.00 0.00 O ATOM 240 CB LYS A 17 -0.766 5.000 0.880 1.00 0.00 C ATOM 241 CG LYS A 17 -1.649 4.649 -0.306 1.00 0.00 C ATOM 242 CD LYS A 17 -1.718 5.792 -1.305 1.00 0.00 C ATOM 243 CE LYS A 17 -2.134 5.303 -2.683 1.00 0.00 C ATOM 244 NZ LYS A 17 -3.613 5.178 -2.806 1.00 0.00 N ATOM 0 H LYS A 17 -0.449 2.551 0.834 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.314 4.400 2.895 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.932 6.043 1.151 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.279 4.910 0.584 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.262 3.757 -0.798 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.653 4.409 0.044 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.428 6.541 -0.954 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.745 6.280 -1.369 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.764 5.994 -3.440 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.671 4.336 -2.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.855 4.842 -3.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.964 4.499 -2.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.054 6.105 -2.643 1.00 0.00 H new ATOM 258 N GLN A 18 -3.360 3.522 2.125 1.00 0.00 N ATOM 259 CA GLN A 18 -4.759 3.618 2.525 1.00 0.00 C ATOM 260 C GLN A 18 -5.056 2.731 3.730 1.00 0.00 C ATOM 261 O GLN A 18 -6.215 2.555 4.106 1.00 0.00 O ATOM 262 CB GLN A 18 -5.664 3.208 1.363 1.00 0.00 C ATOM 263 CG GLN A 18 -6.815 4.169 1.119 1.00 0.00 C ATOM 264 CD GLN A 18 -8.005 3.499 0.462 1.00 0.00 C ATOM 265 OE1 GLN A 18 -7.893 2.932 -0.624 1.00 0.00 O ATOM 266 NE2 GLN A 18 -9.156 3.560 1.122 1.00 0.00 N ATOM 0 H GLN A 18 -3.166 2.786 1.446 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.954 4.654 2.802 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.065 3.134 0.455 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.067 2.215 1.560 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -7.127 4.605 2.068 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.471 4.989 0.489 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -9.204 4.041 2.020 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -9.992 3.126 0.731 1.00 0.00 H new ATOM 275 N CYS A 19 -4.015 2.161 4.327 1.00 0.00 N ATOM 276 CA CYS A 19 -4.195 1.285 5.473 1.00 0.00 C ATOM 277 C CYS A 19 -2.979 1.342 6.409 1.00 0.00 C ATOM 278 O CYS A 19 -2.650 2.410 6.926 1.00 0.00 O ATOM 279 CB CYS A 19 -4.469 -0.138 4.976 1.00 0.00 C ATOM 280 SG CYS A 19 -5.204 -1.228 6.217 1.00 0.00 S ATOM 0 H CYS A 19 -3.046 2.290 4.037 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.051 1.621 6.058 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.134 -0.088 4.113 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.533 -0.577 4.632 1.00 0.00 H new ATOM 0 HG CYS A 19 -4.972 -2.467 5.898 1.00 0.00 H new ATOM 285 N HIS A 20 -2.314 0.206 6.636 1.00 0.00 N ATOM 286 CA HIS A 20 -1.150 0.174 7.517 1.00 0.00 C ATOM 287 C HIS A 20 -0.059 1.114 7.014 1.00 0.00 C ATOM 288 O HIS A 20 0.588 1.805 7.801 1.00 0.00 O ATOM 289 CB HIS A 20 -0.602 -1.250 7.628 1.00 0.00 C ATOM 290 CG HIS A 20 -1.400 -2.129 8.542 1.00 0.00 C ATOM 291 ND1 HIS A 20 -2.536 -2.768 8.111 1.00 0.00 N ATOM 292 CD2 HIS A 20 -1.184 -2.438 9.844 1.00 0.00 C ATOM 293 CE1 HIS A 20 -2.985 -3.448 9.151 1.00 0.00 C ATOM 294 NE2 HIS A 20 -2.199 -3.278 10.224 1.00 0.00 N ATOM 0 H HIS A 20 -2.561 -0.694 6.225 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.467 0.510 8.504 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.577 -1.699 6.635 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.427 -1.208 7.985 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.949 -2.726 7.179 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.370 -2.090 10.462 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.873 -4.063 9.138 1.00 0.00 H new