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 5 ASN : amide:sc= -0.0787 X(o=-0.079,f=-0.0006) USER MOD Set 1.2: A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 8 CYS SG : rot -60:sc= -2.07 USER MOD Set 2.2: A 10 CYS SG : rot -99:sc= -1.22 USER MOD Set 2.3: A 19 CYS SG : rot -166:sc= 0.317 USER MOD Set 2.4: A 20 HIS : no HE2:sc= 0.238 K(o=-2.7,f=-5.6) USER MOD Single : A 12 SER OG : rot 180:sc= 0 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 18 GLN : amide:sc= -0.215 X(o=-0.22,f=0) USER MOD ----------------------------------------------------------------- ATOM 41 N GLY A 3 5.011 -2.353 -1.866 1.00 0.00 N ATOM 42 CA GLY A 3 4.419 -1.360 -2.740 1.00 0.00 C ATOM 43 C GLY A 3 3.272 -0.641 -2.061 1.00 0.00 C ATOM 44 O GLY A 3 2.155 -1.151 -2.014 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.178 -0.637 -3.039 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.061 -1.841 -3.650 1.00 0.00 H new ATOM 48 N ARG A 4 3.557 0.532 -1.508 1.00 0.00 N ATOM 49 CA ARG A 4 2.550 1.312 -0.803 1.00 0.00 C ATOM 50 C ARG A 4 1.255 1.441 -1.605 1.00 0.00 C ATOM 51 O ARG A 4 0.176 1.595 -1.032 1.00 0.00 O ATOM 52 CB ARG A 4 3.092 2.700 -0.472 1.00 0.00 C ATOM 53 CG ARG A 4 2.463 3.303 0.770 1.00 0.00 C ATOM 54 CD ARG A 4 3.138 4.609 1.155 1.00 0.00 C ATOM 55 NE ARG A 4 2.504 5.235 2.313 1.00 0.00 N ATOM 56 CZ ARG A 4 3.053 6.224 3.012 1.00 0.00 C ATOM 57 NH1 ARG A 4 4.244 6.703 2.675 1.00 0.00 N ATOM 58 NH2 ARG A 4 2.411 6.737 4.052 1.00 0.00 N ATOM 0 H ARG A 4 4.481 0.964 -1.535 1.00 0.00 H new ATOM 0 HA ARG A 4 2.318 0.779 0.119 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.171 2.638 -0.332 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.918 3.363 -1.319 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.402 3.478 0.594 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.536 2.596 1.597 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.189 4.422 1.375 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.106 5.296 0.309 1.00 0.00 H new ATOM 0 HE ARG A 4 1.587 4.894 2.602 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.743 6.312 1.876 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.660 7.462 3.215 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.496 6.373 4.316 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.832 7.496 4.588 1.00 0.00 H new ATOM 72 N ASN A 5 1.365 1.384 -2.925 1.00 0.00 N ATOM 73 CA ASN A 5 0.196 1.501 -3.792 1.00 0.00 C ATOM 74 C ASN A 5 -0.487 0.148 -4.003 1.00 0.00 C ATOM 75 O ASN A 5 -1.485 0.053 -4.714 1.00 0.00 O ATOM 76 CB ASN A 5 0.595 2.097 -5.143 1.00 0.00 C ATOM 77 CG ASN A 5 -0.527 2.896 -5.776 1.00 0.00 C ATOM 78 OD1 ASN A 5 -0.643 4.103 -5.561 1.00 0.00 O ATOM 79 ND2 ASN A 5 -1.360 2.226 -6.563 1.00 0.00 N ATOM 0 H ASN A 5 2.248 1.258 -3.420 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.514 2.164 -3.299 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.465 2.740 -5.011 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.891 1.294 -5.818 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -2.134 2.711 -7.017 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.226 1.226 -6.713 1.00 0.00 H new ATOM 86 N ASP A 6 0.060 -0.894 -3.383 1.00 0.00 N ATOM 87 CA ASP A 6 -0.493 -2.237 -3.505 1.00 0.00 C ATOM 88 C ASP A 6 -1.323 -2.590 -2.273 1.00 0.00 C ATOM 89 O ASP A 6 -0.997 -2.180 -1.159 1.00 0.00 O ATOM 90 CB ASP A 6 0.642 -3.254 -3.687 1.00 0.00 C ATOM 91 CG ASP A 6 0.160 -4.691 -3.647 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.008 -5.237 -2.534 1.00 0.00 O ATOM 93 OD2 ASP A 6 -0.064 -5.273 -4.731 1.00 0.00 O ATOM 0 H ASP A 6 0.888 -0.832 -2.790 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.144 -2.268 -4.379 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.139 -3.069 -4.639 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.386 -3.104 -2.905 1.00 0.00 H new ATOM 98 N PRO A 7 -2.408 -3.364 -2.455 1.00 0.00 N ATOM 99 CA PRO A 7 -3.285 -3.779 -1.361 1.00 0.00 C ATOM 100 C PRO A 7 -2.505 -4.203 -0.118 1.00 0.00 C ATOM 101 O PRO A 7 -1.709 -5.141 -0.163 1.00 0.00 O ATOM 102 CB PRO A 7 -4.061 -4.974 -1.944 1.00 0.00 C ATOM 103 CG PRO A 7 -3.507 -5.199 -3.318 1.00 0.00 C ATOM 104 CD PRO A 7 -2.873 -3.904 -3.734 1.00 0.00 C ATOM 0 HA PRO A 7 -3.927 -2.963 -1.029 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.935 -5.861 -1.323 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.130 -4.762 -1.984 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.775 -6.007 -3.315 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.296 -5.487 -4.013 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.052 -4.059 -4.434 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.586 -3.239 -4.222 1.00 0.00 H new ATOM 112 N CYS A 8 -2.741 -3.495 0.987 1.00 0.00 N ATOM 113 CA CYS A 8 -2.069 -3.778 2.258 1.00 0.00 C ATOM 114 C CYS A 8 -1.909 -5.284 2.486 1.00 0.00 C ATOM 115 O CYS A 8 -2.844 -6.053 2.265 1.00 0.00 O ATOM 116 CB CYS A 8 -2.863 -3.160 3.411 1.00 0.00 C ATOM 117 SG CYS A 8 -1.897 -2.883 4.915 1.00 0.00 S ATOM 0 H CYS A 8 -3.397 -2.715 1.028 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.073 -3.337 2.218 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.280 -2.209 3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.704 -3.812 3.648 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.427 -4.017 5.344 1.00 0.00 H new ATOM 122 N PRO A 9 -0.717 -5.724 2.930 1.00 0.00 N ATOM 123 CA PRO A 9 -0.443 -7.144 3.183 1.00 0.00 C ATOM 124 C PRO A 9 -1.417 -7.761 4.183 1.00 0.00 C ATOM 125 O PRO A 9 -1.586 -8.980 4.224 1.00 0.00 O ATOM 126 CB PRO A 9 0.984 -7.152 3.750 1.00 0.00 C ATOM 127 CG PRO A 9 1.258 -5.742 4.151 1.00 0.00 C ATOM 128 CD PRO A 9 0.455 -4.884 3.219 1.00 0.00 C ATOM 0 HA PRO A 9 -0.554 -7.738 2.276 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.064 -7.826 4.603 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.701 -7.495 3.004 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.970 -5.568 5.188 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.321 -5.514 4.073 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.171 -3.939 3.683 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.011 -4.640 2.314 1.00 0.00 H new ATOM 136 N CYS A 10 -2.057 -6.917 4.987 1.00 0.00 N ATOM 137 CA CYS A 10 -3.012 -7.390 5.983 1.00 0.00 C ATOM 138 C CYS A 10 -4.150 -8.164 5.322 1.00 0.00 C ATOM 139 O CYS A 10 -4.743 -9.055 5.931 1.00 0.00 O ATOM 140 CB CYS A 10 -3.573 -6.215 6.787 1.00 0.00 C ATOM 141 SG CYS A 10 -4.598 -5.077 5.826 1.00 0.00 S ATOM 0 H CYS A 10 -1.932 -5.905 4.968 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.487 -8.062 6.661 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.164 -6.606 7.615 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.743 -5.658 7.222 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.893 -4.038 5.488 1.00 0.00 H new ATOM 146 N GLY A 11 -4.447 -7.821 4.072 1.00 0.00 N ATOM 147 CA GLY A 11 -5.510 -8.496 3.349 1.00 0.00 C ATOM 148 C GLY A 11 -6.884 -7.948 3.685 1.00 0.00 C ATOM 149 O GLY A 11 -7.865 -8.690 3.710 1.00 0.00 O ATOM 0 H GLY A 11 -3.971 -7.088 3.547 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.335 -8.397 2.278 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.481 -9.561 3.579 1.00 0.00 H new ATOM 153 N SER A 12 -6.953 -6.647 3.943 1.00 0.00 N ATOM 154 CA SER A 12 -8.218 -6.000 4.277 1.00 0.00 C ATOM 155 C SER A 12 -8.919 -5.494 3.021 1.00 0.00 C ATOM 156 O SER A 12 -10.143 -5.564 2.912 1.00 0.00 O ATOM 157 CB SER A 12 -7.983 -4.842 5.247 1.00 0.00 C ATOM 158 OG SER A 12 -9.186 -4.467 5.897 1.00 0.00 O ATOM 0 H SER A 12 -6.149 -6.019 3.928 1.00 0.00 H new ATOM 0 HA SER A 12 -8.860 -6.740 4.756 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.240 -5.131 5.990 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.577 -3.987 4.706 1.00 0.00 H new ATOM 0 HG SER A 12 -9.008 -3.726 6.513 1.00 0.00 H new ATOM 164 N GLY A 13 -8.135 -4.983 2.077 1.00 0.00 N ATOM 165 CA GLY A 13 -8.698 -4.472 0.842 1.00 0.00 C ATOM 166 C GLY A 13 -8.145 -3.109 0.473 1.00 0.00 C ATOM 167 O GLY A 13 -8.086 -2.752 -0.705 1.00 0.00 O ATOM 0 H GLY A 13 -7.120 -4.914 2.146 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.493 -5.175 0.035 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.782 -4.407 0.940 1.00 0.00 H new ATOM 171 N LYS A 14 -7.738 -2.345 1.481 1.00 0.00 N ATOM 172 CA LYS A 14 -7.187 -1.014 1.258 1.00 0.00 C ATOM 173 C LYS A 14 -5.677 -1.077 1.054 1.00 0.00 C ATOM 174 O LYS A 14 -4.983 -1.837 1.728 1.00 0.00 O ATOM 175 CB LYS A 14 -7.511 -0.100 2.443 1.00 0.00 C ATOM 176 CG LYS A 14 -8.927 0.453 2.415 1.00 0.00 C ATOM 177 CD LYS A 14 -8.935 1.968 2.295 1.00 0.00 C ATOM 178 CE LYS A 14 -10.329 2.498 1.993 1.00 0.00 C ATOM 179 NZ LYS A 14 -10.609 3.767 2.718 1.00 0.00 N ATOM 0 H LYS A 14 -7.779 -2.625 2.461 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.643 -0.607 0.355 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.365 -0.655 3.370 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.805 0.731 2.454 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.471 0.018 1.576 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.452 0.157 3.323 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.570 2.409 3.223 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.249 2.275 1.505 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.430 2.663 0.920 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.070 1.749 2.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.568 4.095 2.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.537 3.604 3.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.917 4.489 2.433 1.00 0.00 H new ATOM 193 N LYS A 15 -5.173 -0.273 0.122 1.00 0.00 N ATOM 194 CA LYS A 15 -3.744 -0.241 -0.162 1.00 0.00 C ATOM 195 C LYS A 15 -2.957 0.169 1.077 1.00 0.00 C ATOM 196 O LYS A 15 -3.527 0.669 2.046 1.00 0.00 O ATOM 197 CB LYS A 15 -3.448 0.723 -1.314 1.00 0.00 C ATOM 198 CG LYS A 15 -4.153 0.356 -2.610 1.00 0.00 C ATOM 199 CD LYS A 15 -5.006 1.503 -3.130 1.00 0.00 C ATOM 200 CE LYS A 15 -6.473 1.306 -2.784 1.00 0.00 C ATOM 201 NZ LYS A 15 -7.372 1.946 -3.784 1.00 0.00 N ATOM 0 H LYS A 15 -5.732 0.363 -0.447 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.434 -1.244 -0.454 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.746 1.730 -1.020 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.372 0.747 -1.489 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.413 0.083 -3.362 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.781 -0.520 -2.447 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.653 2.442 -2.704 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.893 1.581 -4.211 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.693 0.240 -2.729 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.672 1.724 -1.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.363 1.788 -3.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.181 2.968 -3.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.201 1.530 -4.721 1.00 0.00 H new ATOM 215 N TYR A 16 -1.648 -0.049 1.040 1.00 0.00 N ATOM 216 CA TYR A 16 -0.779 0.295 2.162 1.00 0.00 C ATOM 217 C TYR A 16 -1.048 1.716 2.656 1.00 0.00 C ATOM 218 O TYR A 16 -1.509 1.913 3.781 1.00 0.00 O ATOM 219 CB TYR A 16 0.686 0.157 1.746 1.00 0.00 C ATOM 220 CG TYR A 16 1.597 -0.369 2.833 1.00 0.00 C ATOM 221 CD1 TYR A 16 1.165 -1.338 3.732 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.896 0.110 2.960 1.00 0.00 C ATOM 223 CE1 TYR A 16 1.999 -1.813 4.725 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.736 -0.361 3.951 1.00 0.00 C ATOM 225 CZ TYR A 16 3.283 -1.322 4.831 1.00 0.00 C ATOM 226 OH TYR A 16 4.116 -1.793 5.819 1.00 0.00 O ATOM 0 H TYR A 16 -1.163 -0.463 0.244 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.992 -0.394 2.980 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.745 -0.509 0.885 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.052 1.131 1.421 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.160 -1.726 3.652 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.254 0.862 2.273 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.647 -2.565 5.415 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.742 0.021 4.036 1.00 0.00 H new ATOM 0 HH TYR A 16 4.985 -1.345 5.755 1.00 0.00 H new ATOM 236 N LYS A 17 -0.755 2.701 1.812 1.00 0.00 N ATOM 237 CA LYS A 17 -0.965 4.104 2.166 1.00 0.00 C ATOM 238 C LYS A 17 -2.392 4.345 2.648 1.00 0.00 C ATOM 239 O LYS A 17 -2.655 5.291 3.391 1.00 0.00 O ATOM 240 CB LYS A 17 -0.661 5.007 0.968 1.00 0.00 C ATOM 241 CG LYS A 17 -1.178 4.462 -0.355 1.00 0.00 C ATOM 242 CD LYS A 17 -1.985 5.504 -1.113 1.00 0.00 C ATOM 243 CE LYS A 17 -1.718 5.437 -2.607 1.00 0.00 C ATOM 244 NZ LYS A 17 -0.497 6.198 -2.990 1.00 0.00 N ATOM 0 H LYS A 17 -0.372 2.555 0.878 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.283 4.347 2.981 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.101 5.989 1.143 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.417 5.149 0.896 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.338 4.135 -0.968 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.798 3.585 -0.170 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.048 5.350 -0.925 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.737 6.498 -0.742 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.606 4.396 -2.909 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.577 5.835 -3.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.351 6.126 -4.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.613 7.197 -2.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.328 5.803 -2.495 1.00 0.00 H new ATOM 258 N GLN A 18 -3.311 3.486 2.221 1.00 0.00 N ATOM 259 CA GLN A 18 -4.711 3.607 2.608 1.00 0.00 C ATOM 260 C GLN A 18 -4.999 2.834 3.890 1.00 0.00 C ATOM 261 O GLN A 18 -6.016 3.060 4.544 1.00 0.00 O ATOM 262 CB GLN A 18 -5.616 3.081 1.493 1.00 0.00 C ATOM 263 CG GLN A 18 -5.210 3.542 0.102 1.00 0.00 C ATOM 264 CD GLN A 18 -5.961 4.782 -0.343 1.00 0.00 C ATOM 265 OE1 GLN A 18 -5.674 5.891 0.105 1.00 0.00 O ATOM 266 NE2 GLN A 18 -6.932 4.599 -1.233 1.00 0.00 N ATOM 0 H GLN A 18 -3.111 2.697 1.606 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.914 4.664 2.782 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.613 1.991 1.519 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.639 3.402 1.687 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.139 3.746 0.089 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.390 2.737 -0.611 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.137 3.661 -1.579 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -7.472 5.396 -1.570 1.00 0.00 H new ATOM 275 N CYS A 19 -4.112 1.905 4.235 1.00 0.00 N ATOM 276 CA CYS A 19 -4.296 1.088 5.424 1.00 0.00 C ATOM 277 C CYS A 19 -3.113 1.232 6.397 1.00 0.00 C ATOM 278 O CYS A 19 -2.838 2.331 6.878 1.00 0.00 O ATOM 279 CB CYS A 19 -4.514 -0.367 5.003 1.00 0.00 C ATOM 280 SG CYS A 19 -5.242 -1.411 6.289 1.00 0.00 S ATOM 0 H CYS A 19 -3.262 1.702 3.708 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.178 1.434 5.963 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.161 -0.387 4.126 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.557 -0.794 4.703 1.00 0.00 H new ATOM 0 HG CYS A 19 -5.115 -2.661 5.956 1.00 0.00 H new ATOM 285 N HIS A 20 -2.423 0.129 6.699 1.00 0.00 N ATOM 286 CA HIS A 20 -1.295 0.163 7.626 1.00 0.00 C ATOM 287 C HIS A 20 -0.124 0.961 7.061 1.00 0.00 C ATOM 288 O HIS A 20 0.645 1.562 7.812 1.00 0.00 O ATOM 289 CB HIS A 20 -0.840 -1.260 7.957 1.00 0.00 C ATOM 290 CG HIS A 20 -1.828 -2.026 8.780 1.00 0.00 C ATOM 291 ND1 HIS A 20 -2.489 -3.117 8.271 1.00 0.00 N ATOM 292 CD2 HIS A 20 -2.229 -1.820 10.057 1.00 0.00 C ATOM 293 CE1 HIS A 20 -3.273 -3.550 9.243 1.00 0.00 C ATOM 294 NE2 HIS A 20 -3.151 -2.795 10.344 1.00 0.00 N ATOM 0 H HIS A 20 -2.627 -0.794 6.315 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.633 0.659 8.536 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.657 -1.800 7.028 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.109 -1.215 8.492 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.394 -3.512 7.335 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.889 -1.039 10.721 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.929 -4.404 9.161 1.00 0.00 H new