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 -89:sc= -1.54 USER MOD Set 1.2: A 10 CYS SG : rot -100:sc= -0.959 USER MOD Set 1.3: A 12 SER OG : rot 100:sc= 0.0477 USER MOD Set 1.4: A 19 CYS SG : rot -86:sc= 0.079 USER MOD Set 1.5: A 20 HIS : no HE2:sc= 0.454 K(o=-1.9,f=-5.6) USER MOD Set 2.1: A 5 ASN : amide:sc= 0.152 K(o=0.31,f=-2) USER MOD Set 2.2: A 17 LYS NZ :NH3+ -166:sc= 0.157 (180deg=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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 41 N GLY A 3 5.137 -2.255 -1.885 1.00 0.00 N ATOM 42 CA GLY A 3 4.545 -1.238 -2.731 1.00 0.00 C ATOM 43 C GLY A 3 3.359 -0.580 -2.060 1.00 0.00 C ATOM 44 O GLY A 3 2.258 -1.129 -2.059 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.293 -0.483 -2.972 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.229 -1.686 -3.673 1.00 0.00 H new ATOM 48 N ARG A 4 3.587 0.584 -1.463 1.00 0.00 N ATOM 49 CA ARG A 4 2.535 1.307 -0.760 1.00 0.00 C ATOM 50 C ARG A 4 1.255 1.407 -1.589 1.00 0.00 C ATOM 51 O ARG A 4 0.158 1.504 -1.039 1.00 0.00 O ATOM 52 CB ARG A 4 3.018 2.705 -0.382 1.00 0.00 C ATOM 53 CG ARG A 4 2.336 3.256 0.855 1.00 0.00 C ATOM 54 CD ARG A 4 2.955 4.572 1.296 1.00 0.00 C ATOM 55 NE ARG A 4 2.346 5.717 0.624 1.00 0.00 N ATOM 56 CZ ARG A 4 2.448 6.971 1.057 1.00 0.00 C ATOM 57 NH1 ARG A 4 3.136 7.247 2.159 1.00 0.00 N ATOM 58 NH2 ARG A 4 1.863 7.954 0.386 1.00 0.00 N ATOM 0 H ARG A 4 4.495 1.048 -1.452 1.00 0.00 H new ATOM 0 HA ARG A 4 2.302 0.743 0.143 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.095 2.678 -0.214 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.843 3.382 -1.218 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.275 3.402 0.652 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.408 2.530 1.665 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.841 4.682 2.374 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.025 4.557 1.088 1.00 0.00 H new ATOM 0 HE ARG A 4 1.811 5.545 -0.227 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.590 6.496 2.678 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.211 8.210 2.486 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.335 7.749 -0.462 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.941 8.915 0.718 1.00 0.00 H new ATOM 72 N ASN A 5 1.398 1.392 -2.908 1.00 0.00 N ATOM 73 CA ASN A 5 0.246 1.487 -3.801 1.00 0.00 C ATOM 74 C ASN A 5 -0.404 0.122 -4.029 1.00 0.00 C ATOM 75 O ASN A 5 -1.381 0.009 -4.769 1.00 0.00 O ATOM 76 CB ASN A 5 0.665 2.095 -5.141 1.00 0.00 C ATOM 77 CG ASN A 5 -0.492 2.761 -5.860 1.00 0.00 C ATOM 78 OD1 ASN A 5 -0.993 3.799 -5.427 1.00 0.00 O ATOM 79 ND2 ASN A 5 -0.923 2.165 -6.967 1.00 0.00 N ATOM 0 H ASN A 5 2.297 1.315 -3.384 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.490 2.134 -3.324 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.455 2.827 -4.974 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.083 1.314 -5.776 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.698 2.567 -7.494 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.478 1.306 -7.290 1.00 0.00 H new ATOM 86 N ASP A 6 0.142 -0.911 -3.393 1.00 0.00 N ATOM 87 CA ASP A 6 -0.383 -2.264 -3.531 1.00 0.00 C ATOM 88 C ASP A 6 -1.228 -2.640 -2.316 1.00 0.00 C ATOM 89 O ASP A 6 -0.929 -2.234 -1.193 1.00 0.00 O ATOM 90 CB ASP A 6 0.774 -3.256 -3.698 1.00 0.00 C ATOM 91 CG ASP A 6 0.321 -4.704 -3.664 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.216 -5.267 -2.554 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.074 -5.275 -4.748 1.00 0.00 O ATOM 0 H ASP A 6 0.950 -0.835 -2.775 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.019 -2.303 -4.416 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.279 -3.061 -4.644 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.505 -3.091 -2.906 1.00 0.00 H new ATOM 98 N PRO A 7 -2.299 -3.427 -2.524 1.00 0.00 N ATOM 99 CA PRO A 7 -3.190 -3.864 -1.449 1.00 0.00 C ATOM 100 C PRO A 7 -2.426 -4.285 -0.195 1.00 0.00 C ATOM 101 O PRO A 7 -1.609 -5.206 -0.234 1.00 0.00 O ATOM 102 CB PRO A 7 -3.940 -5.065 -2.055 1.00 0.00 C ATOM 103 CG PRO A 7 -3.372 -5.262 -3.427 1.00 0.00 C ATOM 104 CD PRO A 7 -2.734 -3.961 -3.816 1.00 0.00 C ATOM 0 HA PRO A 7 -3.851 -3.061 -1.123 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.803 -5.958 -1.445 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.012 -4.872 -2.101 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.640 -6.069 -3.431 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.154 -5.537 -4.135 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.897 -4.107 -4.498 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.439 -3.296 -4.314 1.00 0.00 H new ATOM 112 N CYS A 8 -2.700 -3.598 0.913 1.00 0.00 N ATOM 113 CA CYS A 8 -2.048 -3.882 2.193 1.00 0.00 C ATOM 114 C CYS A 8 -1.893 -5.387 2.421 1.00 0.00 C ATOM 115 O CYS A 8 -2.823 -6.157 2.177 1.00 0.00 O ATOM 116 CB CYS A 8 -2.858 -3.265 3.336 1.00 0.00 C ATOM 117 SG CYS A 8 -1.912 -2.973 4.847 1.00 0.00 S ATOM 0 H CYS A 8 -3.375 -2.834 0.951 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.052 -3.441 2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.280 -2.319 2.997 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.696 -3.922 3.568 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.960 -4.031 5.600 1.00 0.00 H new ATOM 122 N PRO A 9 -0.711 -5.830 2.891 1.00 0.00 N ATOM 123 CA PRO A 9 -0.445 -7.251 3.146 1.00 0.00 C ATOM 124 C PRO A 9 -1.417 -7.858 4.153 1.00 0.00 C ATOM 125 O PRO A 9 -1.584 -9.077 4.208 1.00 0.00 O ATOM 126 CB PRO A 9 0.985 -7.265 3.703 1.00 0.00 C ATOM 127 CG PRO A 9 1.255 -5.863 4.131 1.00 0.00 C ATOM 128 CD PRO A 9 0.455 -4.990 3.208 1.00 0.00 C ATOM 0 HA PRO A 9 -0.566 -7.848 2.242 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.074 -7.956 4.541 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.699 -7.589 2.946 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.960 -5.708 5.169 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.318 -5.632 4.064 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.162 -4.056 3.688 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.018 -4.725 2.313 1.00 0.00 H new ATOM 136 N CYS A 10 -2.057 -7.007 4.950 1.00 0.00 N ATOM 137 CA CYS A 10 -3.009 -7.472 5.953 1.00 0.00 C ATOM 138 C CYS A 10 -4.160 -8.231 5.300 1.00 0.00 C ATOM 139 O CYS A 10 -4.724 -9.154 5.890 1.00 0.00 O ATOM 140 CB CYS A 10 -3.550 -6.292 6.764 1.00 0.00 C ATOM 141 SG CYS A 10 -4.590 -5.154 5.820 1.00 0.00 S ATOM 0 H CYS A 10 -1.934 -5.995 4.921 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.486 -8.152 6.626 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.125 -6.678 7.605 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.709 -5.737 7.180 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.895 -4.109 5.483 1.00 0.00 H new ATOM 146 N GLY A 11 -4.504 -7.841 4.077 1.00 0.00 N ATOM 147 CA GLY A 11 -5.585 -8.496 3.362 1.00 0.00 C ATOM 148 C GLY A 11 -6.946 -7.934 3.723 1.00 0.00 C ATOM 149 O GLY A 11 -7.932 -8.668 3.780 1.00 0.00 O ATOM 0 H GLY A 11 -4.053 -7.082 3.567 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.424 -8.388 2.289 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.567 -9.564 3.581 1.00 0.00 H new ATOM 153 N SER A 12 -7.000 -6.628 3.966 1.00 0.00 N ATOM 154 CA SER A 12 -8.250 -5.968 4.323 1.00 0.00 C ATOM 155 C SER A 12 -8.979 -5.472 3.078 1.00 0.00 C ATOM 156 O SER A 12 -10.189 -5.648 2.942 1.00 0.00 O ATOM 157 CB SER A 12 -7.982 -4.797 5.270 1.00 0.00 C ATOM 158 OG SER A 12 -7.965 -5.225 6.621 1.00 0.00 O ATOM 0 H SER A 12 -6.192 -6.006 3.922 1.00 0.00 H new ATOM 0 HA SER A 12 -8.884 -6.697 4.828 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.027 -4.335 5.020 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.750 -4.035 5.137 1.00 0.00 H new ATOM 0 HG SER A 12 -7.038 -5.337 6.917 1.00 0.00 H new ATOM 164 N GLY A 13 -8.231 -4.850 2.173 1.00 0.00 N ATOM 165 CA GLY A 13 -8.819 -4.335 0.950 1.00 0.00 C ATOM 166 C GLY A 13 -8.238 -2.993 0.549 1.00 0.00 C ATOM 167 O GLY A 13 -8.183 -2.661 -0.634 1.00 0.00 O ATOM 0 H GLY A 13 -7.227 -4.693 2.265 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.661 -5.052 0.144 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.897 -4.237 1.082 1.00 0.00 H new ATOM 171 N LYS A 14 -7.801 -2.222 1.540 1.00 0.00 N ATOM 172 CA LYS A 14 -7.219 -0.909 1.286 1.00 0.00 C ATOM 173 C LYS A 14 -5.707 -1.008 1.126 1.00 0.00 C ATOM 174 O LYS A 14 -5.032 -1.668 1.916 1.00 0.00 O ATOM 175 CB LYS A 14 -7.553 0.049 2.430 1.00 0.00 C ATOM 176 CG LYS A 14 -9.045 0.182 2.696 1.00 0.00 C ATOM 177 CD LYS A 14 -9.395 -0.170 4.135 1.00 0.00 C ATOM 178 CE LYS A 14 -9.709 1.073 4.952 1.00 0.00 C ATOM 179 NZ LYS A 14 -11.081 1.585 4.680 1.00 0.00 N ATOM 0 H LYS A 14 -7.839 -2.484 2.525 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.644 -0.525 0.359 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.060 -0.297 3.338 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.144 1.033 2.200 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.363 1.203 2.484 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.595 -0.471 2.018 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.253 -0.842 4.148 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.564 -0.707 4.592 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.611 0.844 6.013 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.980 1.851 4.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.256 2.433 5.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.168 1.828 3.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.779 0.853 4.921 1.00 0.00 H new ATOM 193 N LYS A 15 -5.177 -0.346 0.102 1.00 0.00 N ATOM 194 CA LYS A 15 -3.740 -0.360 -0.153 1.00 0.00 C ATOM 195 C LYS A 15 -2.968 0.115 1.075 1.00 0.00 C ATOM 196 O LYS A 15 -3.547 0.677 2.005 1.00 0.00 O ATOM 197 CB LYS A 15 -3.395 0.515 -1.362 1.00 0.00 C ATOM 198 CG LYS A 15 -4.173 1.821 -1.414 1.00 0.00 C ATOM 199 CD LYS A 15 -5.015 1.923 -2.678 1.00 0.00 C ATOM 200 CE LYS A 15 -6.473 1.588 -2.405 1.00 0.00 C ATOM 201 NZ LYS A 15 -7.396 2.417 -3.228 1.00 0.00 N ATOM 0 H LYS A 15 -5.719 0.205 -0.563 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.448 -1.387 -0.372 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.328 0.738 -1.345 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.588 -0.049 -2.274 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.819 1.895 -0.539 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.479 2.660 -1.370 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.942 2.932 -3.084 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.620 1.245 -3.435 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.648 0.533 -2.614 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.690 1.744 -1.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.380 2.158 -3.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.247 3.423 -3.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.207 2.249 -4.237 1.00 0.00 H new ATOM 215 N TYR A 16 -1.661 -0.119 1.072 1.00 0.00 N ATOM 216 CA TYR A 16 -0.800 0.277 2.184 1.00 0.00 C ATOM 217 C TYR A 16 -1.092 1.708 2.640 1.00 0.00 C ATOM 218 O TYR A 16 -1.471 1.937 3.789 1.00 0.00 O ATOM 219 CB TYR A 16 0.667 0.151 1.770 1.00 0.00 C ATOM 220 CG TYR A 16 1.576 -0.405 2.846 1.00 0.00 C ATOM 221 CD1 TYR A 16 1.143 -1.406 3.709 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.872 0.075 2.997 1.00 0.00 C ATOM 223 CE1 TYR A 16 1.973 -1.909 4.691 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.708 -0.424 3.977 1.00 0.00 C ATOM 225 CZ TYR A 16 3.255 -1.415 4.822 1.00 0.00 C ATOM 226 OH TYR A 16 4.085 -1.914 5.800 1.00 0.00 O ATOM 0 H TYR A 16 -1.170 -0.584 0.308 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.005 -0.388 3.023 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.730 -0.491 0.891 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.034 1.134 1.474 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.141 -1.796 3.609 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.231 0.851 2.337 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.621 -2.686 5.354 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.712 -0.040 4.081 1.00 0.00 H new ATOM 0 HH TYR A 16 4.952 -1.460 5.756 1.00 0.00 H new ATOM 236 N LYS A 17 -0.906 2.666 1.736 1.00 0.00 N ATOM 237 CA LYS A 17 -1.140 4.075 2.048 1.00 0.00 C ATOM 238 C LYS A 17 -2.529 4.294 2.644 1.00 0.00 C ATOM 239 O LYS A 17 -2.714 5.146 3.513 1.00 0.00 O ATOM 240 CB LYS A 17 -0.980 4.929 0.788 1.00 0.00 C ATOM 241 CG LYS A 17 -1.796 4.427 -0.393 1.00 0.00 C ATOM 242 CD LYS A 17 -0.975 4.412 -1.674 1.00 0.00 C ATOM 243 CE LYS A 17 -1.112 5.720 -2.438 1.00 0.00 C ATOM 244 NZ LYS A 17 0.038 5.949 -3.357 1.00 0.00 N ATOM 0 H LYS A 17 -0.594 2.493 0.780 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.400 4.376 2.790 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.275 5.954 1.014 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.073 4.954 0.507 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.162 3.422 -0.183 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.671 5.063 -0.528 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.074 4.238 -1.433 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.299 3.585 -2.306 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.039 5.710 -3.012 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.183 6.547 -1.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.035 6.938 -3.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.928 5.750 -2.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.044 5.319 -4.180 1.00 0.00 H new ATOM 258 N GLN A 18 -3.502 3.526 2.168 1.00 0.00 N ATOM 259 CA GLN A 18 -4.876 3.642 2.651 1.00 0.00 C ATOM 260 C GLN A 18 -5.136 2.712 3.828 1.00 0.00 C ATOM 261 O GLN A 18 -6.289 2.471 4.188 1.00 0.00 O ATOM 262 CB GLN A 18 -5.857 3.297 1.535 1.00 0.00 C ATOM 263 CG GLN A 18 -5.595 4.046 0.237 1.00 0.00 C ATOM 264 CD GLN A 18 -6.185 5.443 0.243 1.00 0.00 C ATOM 265 OE1 GLN A 18 -5.600 6.374 0.799 1.00 0.00 O ATOM 266 NE2 GLN A 18 -7.349 5.596 -0.376 1.00 0.00 N ATOM 0 H GLN A 18 -3.367 2.816 1.448 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.018 4.673 2.976 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.811 2.225 1.341 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.870 3.517 1.873 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.520 4.110 0.069 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.015 3.481 -0.596 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.798 4.797 -0.823 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -7.795 6.513 -0.405 1.00 0.00 H new ATOM 275 N CYS A 19 -4.078 2.171 4.414 1.00 0.00 N ATOM 276 CA CYS A 19 -4.239 1.253 5.526 1.00 0.00 C ATOM 277 C CYS A 19 -3.041 1.314 6.486 1.00 0.00 C ATOM 278 O CYS A 19 -2.753 2.372 7.046 1.00 0.00 O ATOM 279 CB CYS A 19 -4.461 -0.154 4.965 1.00 0.00 C ATOM 280 SG CYS A 19 -5.202 -1.313 6.138 1.00 0.00 S ATOM 0 H CYS A 19 -3.112 2.350 4.141 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.108 1.540 6.118 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.102 -0.085 4.086 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.504 -0.555 4.631 1.00 0.00 H new ATOM 0 HG CYS A 19 -4.267 -1.857 6.859 1.00 0.00 H new ATOM 285 N HIS A 20 -2.349 0.191 6.686 1.00 0.00 N ATOM 286 CA HIS A 20 -1.201 0.158 7.589 1.00 0.00 C ATOM 287 C HIS A 20 -0.040 0.987 7.046 1.00 0.00 C ATOM 288 O HIS A 20 0.772 1.508 7.811 1.00 0.00 O ATOM 289 CB HIS A 20 -0.746 -1.284 7.820 1.00 0.00 C ATOM 290 CG HIS A 20 -1.669 -2.069 8.700 1.00 0.00 C ATOM 291 ND1 HIS A 20 -2.602 -2.929 8.173 1.00 0.00 N ATOM 292 CD2 HIS A 20 -1.763 -2.088 10.051 1.00 0.00 C ATOM 293 CE1 HIS A 20 -3.239 -3.450 9.206 1.00 0.00 C ATOM 294 NE2 HIS A 20 -2.765 -2.970 10.367 1.00 0.00 N ATOM 0 H HIS A 20 -2.562 -0.700 6.238 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.515 0.593 8.538 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.659 -1.788 6.857 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.248 -1.276 8.266 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.769 -3.125 7.186 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.164 -1.518 10.746 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.040 -4.171 9.127 1.00 0.00 H new