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= -2.16 USER MOD Set 1.2: A 10 CYS SG : rot -102:sc= -0.292 USER MOD Set 1.3: A 12 SER OG : rot 98:sc= 0.171 USER MOD Set 1.4: A 19 CYS SG : rot -158:sc= 0.0792 USER MOD Set 1.5: A 20 HIS : no HE2:sc= 0.297 K(o=-1.9,f=-4.9) USER MOD Single : A 5 ASN : amide:sc= -0.82 K(o=-0.82,f=-4.8!) 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= -0.357 X(o=-0.36,f=-0.055) USER MOD ----------------------------------------------------------------- ATOM 41 N GLY A 3 5.132 -2.202 -1.891 1.00 0.00 N ATOM 42 CA GLY A 3 4.527 -1.174 -2.711 1.00 0.00 C ATOM 43 C GLY A 3 3.372 -0.507 -1.993 1.00 0.00 C ATOM 44 O GLY A 3 2.259 -1.027 -1.984 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.276 -0.427 -2.972 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.174 -1.611 -3.645 1.00 0.00 H new ATOM 48 N ARG A 4 3.644 0.630 -1.366 1.00 0.00 N ATOM 49 CA ARG A 4 2.628 1.359 -0.616 1.00 0.00 C ATOM 50 C ARG A 4 1.319 1.492 -1.393 1.00 0.00 C ATOM 51 O ARG A 4 0.246 1.590 -0.799 1.00 0.00 O ATOM 52 CB ARG A 4 3.141 2.743 -0.236 1.00 0.00 C ATOM 53 CG ARG A 4 2.531 3.268 1.049 1.00 0.00 C ATOM 54 CD ARG A 4 3.291 4.472 1.576 1.00 0.00 C ATOM 55 NE ARG A 4 3.476 4.415 3.024 1.00 0.00 N ATOM 56 CZ ARG A 4 4.409 3.680 3.625 1.00 0.00 C ATOM 57 NH1 ARG A 4 5.244 2.939 2.907 1.00 0.00 N ATOM 58 NH2 ARG A 4 4.507 3.685 4.947 1.00 0.00 N ATOM 0 H ARG A 4 4.564 1.070 -1.362 1.00 0.00 H new ATOM 0 HA ARG A 4 2.422 0.782 0.285 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.225 2.706 -0.129 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.925 3.440 -1.046 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.491 3.542 0.874 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.531 2.479 1.801 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.264 4.527 1.089 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.752 5.383 1.316 1.00 0.00 H new ATOM 0 HE ARG A 4 2.853 4.972 3.609 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.173 2.931 1.890 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.957 2.378 3.373 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.867 4.252 5.504 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.222 3.122 5.408 1.00 0.00 H new ATOM 72 N ASN A 5 1.411 1.506 -2.717 1.00 0.00 N ATOM 73 CA ASN A 5 0.226 1.641 -3.560 1.00 0.00 C ATOM 74 C ASN A 5 -0.422 0.286 -3.853 1.00 0.00 C ATOM 75 O ASN A 5 -1.421 0.211 -4.568 1.00 0.00 O ATOM 76 CB ASN A 5 0.590 2.337 -4.873 1.00 0.00 C ATOM 77 CG ASN A 5 -0.610 2.986 -5.535 1.00 0.00 C ATOM 78 OD1 ASN A 5 -1.217 3.903 -4.985 1.00 0.00 O ATOM 79 ND2 ASN A 5 -0.958 2.509 -6.725 1.00 0.00 N ATOM 0 H ASN A 5 2.289 1.426 -3.230 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.498 2.246 -3.014 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.350 3.095 -4.681 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.030 1.611 -5.556 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.758 2.905 -7.219 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.426 1.747 -7.144 1.00 0.00 H new ATOM 86 N ASP A 6 0.149 -0.781 -3.301 1.00 0.00 N ATOM 87 CA ASP A 6 -0.373 -2.126 -3.508 1.00 0.00 C ATOM 88 C ASP A 6 -1.254 -2.550 -2.334 1.00 0.00 C ATOM 89 O ASP A 6 -0.988 -2.186 -1.188 1.00 0.00 O ATOM 90 CB ASP A 6 0.787 -3.114 -3.685 1.00 0.00 C ATOM 91 CG ASP A 6 0.331 -4.561 -3.728 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.098 -5.142 -2.647 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.208 -5.113 -4.841 1.00 0.00 O ATOM 0 H ASP A 6 0.976 -0.738 -2.705 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.984 -2.127 -4.411 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.320 -2.879 -4.606 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.495 -2.986 -2.866 1.00 0.00 H new ATOM 98 N PRO A 7 -2.317 -3.328 -2.604 1.00 0.00 N ATOM 99 CA PRO A 7 -3.240 -3.805 -1.573 1.00 0.00 C ATOM 100 C PRO A 7 -2.516 -4.277 -0.314 1.00 0.00 C ATOM 101 O PRO A 7 -1.715 -5.211 -0.359 1.00 0.00 O ATOM 102 CB PRO A 7 -3.972 -4.979 -2.249 1.00 0.00 C ATOM 103 CG PRO A 7 -3.353 -5.130 -3.606 1.00 0.00 C ATOM 104 CD PRO A 7 -2.714 -3.811 -3.929 1.00 0.00 C ATOM 0 HA PRO A 7 -3.908 -3.013 -1.234 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.862 -5.894 -1.667 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.040 -4.778 -2.328 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.614 -5.931 -3.609 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.106 -5.389 -4.350 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.858 -3.925 -4.594 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.410 -3.130 -4.419 1.00 0.00 H new ATOM 112 N CYS A 8 -2.807 -3.616 0.803 1.00 0.00 N ATOM 113 CA CYS A 8 -2.196 -3.943 2.092 1.00 0.00 C ATOM 114 C CYS A 8 -2.072 -5.456 2.291 1.00 0.00 C ATOM 115 O CYS A 8 -3.010 -6.204 2.017 1.00 0.00 O ATOM 116 CB CYS A 8 -3.027 -3.340 3.227 1.00 0.00 C ATOM 117 SG CYS A 8 -2.070 -2.908 4.697 1.00 0.00 S ATOM 0 H CYS A 8 -3.470 -2.842 0.843 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.192 -3.520 2.103 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.530 -2.446 2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.805 -4.049 3.509 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.980 -3.944 5.477 1.00 0.00 H new ATOM 122 N PRO A 9 -0.906 -5.926 2.774 1.00 0.00 N ATOM 123 CA PRO A 9 -0.667 -7.355 3.007 1.00 0.00 C ATOM 124 C PRO A 9 -1.577 -7.932 4.088 1.00 0.00 C ATOM 125 O PRO A 9 -1.797 -9.142 4.144 1.00 0.00 O ATOM 126 CB PRO A 9 0.797 -7.409 3.460 1.00 0.00 C ATOM 127 CG PRO A 9 1.094 -6.040 3.964 1.00 0.00 C ATOM 128 CD PRO A 9 0.268 -5.108 3.128 1.00 0.00 C ATOM 0 HA PRO A 9 -0.874 -7.947 2.115 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.942 -8.157 4.240 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.456 -7.678 2.634 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.839 -5.948 5.020 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.156 -5.811 3.872 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.016 -4.214 3.683 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.809 -4.775 2.242 1.00 0.00 H new ATOM 136 N CYS A 10 -2.103 -7.063 4.947 1.00 0.00 N ATOM 137 CA CYS A 10 -2.987 -7.494 6.027 1.00 0.00 C ATOM 138 C CYS A 10 -4.184 -8.267 5.479 1.00 0.00 C ATOM 139 O CYS A 10 -4.720 -9.154 6.144 1.00 0.00 O ATOM 140 CB CYS A 10 -3.467 -6.287 6.837 1.00 0.00 C ATOM 141 SG CYS A 10 -4.568 -5.173 5.932 1.00 0.00 S ATOM 0 H CYS A 10 -1.933 -6.058 4.917 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.421 -8.157 6.681 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.983 -6.644 7.728 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.598 -5.723 7.177 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.901 -4.130 5.537 1.00 0.00 H new ATOM 146 N GLY A 11 -4.597 -7.925 4.264 1.00 0.00 N ATOM 147 CA GLY A 11 -5.727 -8.598 3.648 1.00 0.00 C ATOM 148 C GLY A 11 -7.052 -7.949 4.000 1.00 0.00 C ATOM 149 O GLY A 11 -8.068 -8.631 4.129 1.00 0.00 O ATOM 0 H GLY A 11 -4.170 -7.194 3.694 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.601 -8.595 2.565 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.741 -9.641 3.965 1.00 0.00 H new ATOM 153 N SER A 12 -7.040 -6.630 4.154 1.00 0.00 N ATOM 154 CA SER A 12 -8.250 -5.889 4.493 1.00 0.00 C ATOM 155 C SER A 12 -8.986 -5.448 3.233 1.00 0.00 C ATOM 156 O SER A 12 -10.217 -5.416 3.199 1.00 0.00 O ATOM 157 CB SER A 12 -7.905 -4.669 5.349 1.00 0.00 C ATOM 158 OG SER A 12 -7.858 -5.007 6.724 1.00 0.00 O ATOM 0 H SER A 12 -6.206 -6.052 4.050 1.00 0.00 H new ATOM 0 HA SER A 12 -8.903 -6.550 5.063 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.942 -4.263 5.038 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.647 -3.887 5.189 1.00 0.00 H new ATOM 0 HG SER A 12 -6.928 -5.158 6.992 1.00 0.00 H new ATOM 164 N GLY A 13 -8.224 -5.107 2.198 1.00 0.00 N ATOM 165 CA GLY A 13 -8.820 -4.672 0.948 1.00 0.00 C ATOM 166 C GLY A 13 -8.249 -3.355 0.462 1.00 0.00 C ATOM 167 O GLY A 13 -8.215 -3.090 -0.740 1.00 0.00 O ATOM 0 H GLY A 13 -7.204 -5.124 2.203 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.661 -5.436 0.188 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.898 -4.572 1.078 1.00 0.00 H new ATOM 171 N LYS A 14 -7.797 -2.528 1.400 1.00 0.00 N ATOM 172 CA LYS A 14 -7.224 -1.231 1.063 1.00 0.00 C ATOM 173 C LYS A 14 -5.723 -1.348 0.819 1.00 0.00 C ATOM 174 O LYS A 14 -5.096 -2.334 1.205 1.00 0.00 O ATOM 175 CB LYS A 14 -7.491 -0.226 2.185 1.00 0.00 C ATOM 176 CG LYS A 14 -8.964 -0.080 2.530 1.00 0.00 C ATOM 177 CD LYS A 14 -9.277 1.306 3.075 1.00 0.00 C ATOM 178 CE LYS A 14 -9.648 1.256 4.549 1.00 0.00 C ATOM 179 NZ LYS A 14 -10.729 2.223 4.883 1.00 0.00 N ATOM 0 H LYS A 14 -7.817 -2.734 2.399 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.698 -0.878 0.147 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.946 -0.536 3.077 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.096 0.747 1.892 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.567 -0.267 1.641 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.242 -0.833 3.268 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.412 1.955 2.938 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.098 1.744 2.507 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.970 0.248 4.808 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.767 1.474 5.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.952 2.157 5.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.412 3.188 4.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.579 2.000 4.326 1.00 0.00 H new ATOM 193 N LYS A 15 -5.151 -0.331 0.182 1.00 0.00 N ATOM 194 CA LYS A 15 -3.722 -0.320 -0.106 1.00 0.00 C ATOM 195 C LYS A 15 -2.938 0.231 1.079 1.00 0.00 C ATOM 196 O LYS A 15 -3.494 0.912 1.940 1.00 0.00 O ATOM 197 CB LYS A 15 -3.422 0.503 -1.364 1.00 0.00 C ATOM 198 CG LYS A 15 -4.257 1.767 -1.489 1.00 0.00 C ATOM 199 CD LYS A 15 -5.456 1.558 -2.404 1.00 0.00 C ATOM 200 CE LYS A 15 -5.024 1.155 -3.805 1.00 0.00 C ATOM 201 NZ LYS A 15 -6.022 1.565 -4.833 1.00 0.00 N ATOM 0 H LYS A 15 -5.654 0.494 -0.144 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.410 -1.349 -0.284 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.367 0.775 -1.364 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.591 -0.120 -2.242 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.601 2.076 -0.502 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.638 2.576 -1.878 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.104 0.788 -1.986 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.042 2.476 -2.453 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.060 1.610 -4.033 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.884 0.075 -3.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.691 1.272 -5.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.935 1.111 -4.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.137 2.598 -4.812 1.00 0.00 H new ATOM 215 N TYR A 16 -1.645 -0.076 1.119 1.00 0.00 N ATOM 216 CA TYR A 16 -0.770 0.376 2.199 1.00 0.00 C ATOM 217 C TYR A 16 -1.016 1.844 2.551 1.00 0.00 C ATOM 218 O TYR A 16 -1.397 2.168 3.676 1.00 0.00 O ATOM 219 CB TYR A 16 0.691 0.182 1.789 1.00 0.00 C ATOM 220 CG TYR A 16 1.555 -0.472 2.845 1.00 0.00 C ATOM 221 CD1 TYR A 16 1.061 -1.492 3.648 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.870 -0.066 3.035 1.00 0.00 C ATOM 223 CE1 TYR A 16 1.850 -2.087 4.613 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.667 -0.657 3.999 1.00 0.00 C ATOM 225 CZ TYR A 16 3.152 -1.665 4.785 1.00 0.00 C ATOM 226 OH TYR A 16 3.942 -2.257 5.744 1.00 0.00 O ATOM 0 H TYR A 16 -1.176 -0.640 0.411 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.993 -0.220 3.084 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.724 -0.424 0.883 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.117 1.153 1.538 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.042 -1.826 3.516 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.276 0.724 2.420 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.450 -2.878 5.230 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.687 -0.330 4.135 1.00 0.00 H new ATOM 0 HH TYR A 16 4.831 -1.845 5.735 1.00 0.00 H new ATOM 236 N LYS A 17 -0.781 2.728 1.586 1.00 0.00 N ATOM 237 CA LYS A 17 -0.959 4.165 1.788 1.00 0.00 C ATOM 238 C LYS A 17 -2.300 4.489 2.446 1.00 0.00 C ATOM 239 O LYS A 17 -2.437 5.509 3.123 1.00 0.00 O ATOM 240 CB LYS A 17 -0.852 4.903 0.451 1.00 0.00 C ATOM 241 CG LYS A 17 -1.985 4.589 -0.515 1.00 0.00 C ATOM 242 CD LYS A 17 -2.292 5.774 -1.416 1.00 0.00 C ATOM 243 CE LYS A 17 -1.241 5.936 -2.501 1.00 0.00 C ATOM 244 NZ LYS A 17 -1.641 6.949 -3.516 1.00 0.00 N ATOM 0 H LYS A 17 -0.465 2.474 0.650 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.167 4.499 2.459 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.834 5.976 0.639 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.097 4.646 -0.020 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.716 3.727 -1.125 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.879 4.316 0.047 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.272 5.640 -1.874 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.342 6.684 -0.818 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.294 6.230 -2.048 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.075 4.977 -2.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.897 7.029 -4.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.531 6.656 -3.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.775 7.871 -3.053 1.00 0.00 H new ATOM 258 N GLN A 18 -3.288 3.629 2.236 1.00 0.00 N ATOM 259 CA GLN A 18 -4.616 3.841 2.801 1.00 0.00 C ATOM 260 C GLN A 18 -4.786 3.110 4.127 1.00 0.00 C ATOM 261 O GLN A 18 -5.452 3.604 5.037 1.00 0.00 O ATOM 262 CB GLN A 18 -5.687 3.368 1.817 1.00 0.00 C ATOM 263 CG GLN A 18 -6.836 4.347 1.652 1.00 0.00 C ATOM 264 CD GLN A 18 -7.969 3.781 0.817 1.00 0.00 C ATOM 265 OE1 GLN A 18 -7.749 3.254 -0.273 1.00 0.00 O ATOM 266 NE2 GLN A 18 -9.190 3.889 1.326 1.00 0.00 N ATOM 0 H GLN A 18 -3.196 2.779 1.680 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.729 4.910 2.984 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.225 3.196 0.845 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.082 2.410 2.156 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -7.217 4.623 2.635 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.466 5.260 1.185 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -9.327 4.334 2.234 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -9.992 3.527 0.809 1.00 0.00 H new ATOM 275 N CYS A 19 -4.200 1.925 4.223 1.00 0.00 N ATOM 276 CA CYS A 19 -4.309 1.120 5.431 1.00 0.00 C ATOM 277 C CYS A 19 -3.055 1.249 6.310 1.00 0.00 C ATOM 278 O CYS A 19 -2.724 2.347 6.757 1.00 0.00 O ATOM 279 CB CYS A 19 -4.588 -0.335 5.042 1.00 0.00 C ATOM 280 SG CYS A 19 -5.225 -1.355 6.393 1.00 0.00 S ATOM 0 H CYS A 19 -3.645 1.500 3.480 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.141 1.487 6.032 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.306 -0.349 4.222 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.667 -0.782 4.667 1.00 0.00 H new ATOM 0 HG CYS A 19 -5.000 -2.609 6.133 1.00 0.00 H new ATOM 285 N HIS A 20 -2.365 0.136 6.570 1.00 0.00 N ATOM 286 CA HIS A 20 -1.169 0.158 7.408 1.00 0.00 C ATOM 287 C HIS A 20 -0.110 1.106 6.853 1.00 0.00 C ATOM 288 O HIS A 20 0.461 1.909 7.591 1.00 0.00 O ATOM 289 CB HIS A 20 -0.586 -1.251 7.539 1.00 0.00 C ATOM 290 CG HIS A 20 -1.339 -2.123 8.496 1.00 0.00 C ATOM 291 ND1 HIS A 20 -2.377 -2.920 8.076 1.00 0.00 N ATOM 292 CD2 HIS A 20 -1.169 -2.285 9.831 1.00 0.00 C ATOM 293 CE1 HIS A 20 -2.813 -3.545 9.154 1.00 0.00 C ATOM 294 NE2 HIS A 20 -2.113 -3.192 10.243 1.00 0.00 N ATOM 0 H HIS A 20 -2.614 -0.786 6.213 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.465 0.521 8.392 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.578 -1.725 6.557 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.451 -1.177 7.866 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.737 -3.010 7.126 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.433 -1.795 10.451 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.630 -4.251 9.159 1.00 0.00 H new