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 100:sc= -0.58 USER MOD Set 1.2: A 10 CYS SG : rot -98:sc= 0.0922 USER MOD Set 1.3: A 12 SER OG : rot 97:sc= 0.111 USER MOD Set 1.4: A 19 CYS SG : rot -151:sc= 0.0528 USER MOD Set 1.5: A 20 HIS : no HE2:sc= 0.503 K(o=0.18,f=-4.1!) USER MOD Single : A 5 ASN : amide:sc=-0.00883 X(o=-0.0088,f=-0.16) 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 5.386 -1.948 -1.869 1.00 0.00 N ATOM 42 CA GLY A 3 4.798 -0.992 -2.781 1.00 0.00 C ATOM 43 C GLY A 3 3.475 -0.476 -2.257 1.00 0.00 C ATOM 44 O GLY A 3 2.421 -1.000 -2.608 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.484 -0.158 -2.929 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.649 -1.459 -3.755 1.00 0.00 H new ATOM 48 N ARG A 4 3.539 0.537 -1.393 1.00 0.00 N ATOM 49 CA ARG A 4 2.345 1.131 -0.781 1.00 0.00 C ATOM 50 C ARG A 4 1.153 1.187 -1.740 1.00 0.00 C ATOM 51 O ARG A 4 0.002 1.117 -1.310 1.00 0.00 O ATOM 52 CB ARG A 4 2.636 2.537 -0.241 1.00 0.00 C ATOM 53 CG ARG A 4 3.785 3.259 -0.928 1.00 0.00 C ATOM 54 CD ARG A 4 4.520 4.159 0.045 1.00 0.00 C ATOM 55 NE ARG A 4 5.908 4.384 -0.354 1.00 0.00 N ATOM 56 CZ ARG A 4 6.857 4.810 0.476 1.00 0.00 C ATOM 57 NH1 ARG A 4 6.575 5.060 1.749 1.00 0.00 N ATOM 58 NH2 ARG A 4 8.095 4.988 0.031 1.00 0.00 N ATOM 0 H ARG A 4 4.414 0.969 -1.097 1.00 0.00 H new ATOM 0 HA ARG A 4 2.076 0.475 0.047 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.735 3.142 -0.339 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.856 2.463 0.824 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.478 2.530 -1.349 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.402 3.852 -1.759 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.003 5.116 0.113 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.497 3.713 1.039 1.00 0.00 H new ATOM 0 HE ARG A 4 6.164 4.204 -1.325 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.626 4.926 2.097 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.308 5.386 2.379 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.318 4.798 -0.946 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.823 5.314 0.666 1.00 0.00 H new ATOM 72 N ASN A 5 1.428 1.318 -3.034 1.00 0.00 N ATOM 73 CA ASN A 5 0.367 1.385 -4.038 1.00 0.00 C ATOM 74 C ASN A 5 -0.310 0.026 -4.248 1.00 0.00 C ATOM 75 O ASN A 5 -1.215 -0.099 -5.074 1.00 0.00 O ATOM 76 CB ASN A 5 0.933 1.891 -5.366 1.00 0.00 C ATOM 77 CG ASN A 5 -0.131 2.520 -6.245 1.00 0.00 C ATOM 78 OD1 ASN A 5 -0.873 3.399 -5.809 1.00 0.00 O ATOM 79 ND2 ASN A 5 -0.211 2.070 -7.492 1.00 0.00 N ATOM 0 H ASN A 5 2.373 1.380 -3.413 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.388 2.080 -3.670 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.717 2.622 -5.169 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.398 1.062 -5.899 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.908 2.455 -8.129 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.425 1.339 -7.812 1.00 0.00 H new ATOM 86 N ASP A 6 0.131 -0.990 -3.508 1.00 0.00 N ATOM 87 CA ASP A 6 -0.432 -2.330 -3.625 1.00 0.00 C ATOM 88 C ASP A 6 -1.295 -2.663 -2.408 1.00 0.00 C ATOM 89 O ASP A 6 -0.992 -2.246 -1.290 1.00 0.00 O ATOM 90 CB ASP A 6 0.697 -3.357 -3.767 1.00 0.00 C ATOM 91 CG ASP A 6 0.202 -4.791 -3.727 1.00 0.00 C ATOM 92 OD1 ASP A 6 -0.037 -5.305 -2.614 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.054 -5.399 -4.808 1.00 0.00 O ATOM 0 H ASP A 6 0.879 -0.908 -2.819 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.064 -2.365 -4.512 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.221 -3.185 -4.707 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.421 -3.206 -2.966 1.00 0.00 H new ATOM 98 N PRO A 7 -2.384 -3.425 -2.611 1.00 0.00 N ATOM 99 CA PRO A 7 -3.290 -3.819 -1.531 1.00 0.00 C ATOM 100 C PRO A 7 -2.546 -4.325 -0.298 1.00 0.00 C ATOM 101 O PRO A 7 -1.762 -5.271 -0.379 1.00 0.00 O ATOM 102 CB PRO A 7 -4.137 -4.947 -2.150 1.00 0.00 C ATOM 103 CG PRO A 7 -3.531 -5.226 -3.490 1.00 0.00 C ATOM 104 CD PRO A 7 -2.824 -3.968 -3.900 1.00 0.00 C ATOM 0 HA PRO A 7 -3.882 -2.974 -1.178 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.122 -5.837 -1.521 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.179 -4.644 -2.248 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.835 -6.063 -3.436 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.298 -5.495 -4.216 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.984 -4.171 -4.564 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.487 -3.281 -4.426 1.00 0.00 H new ATOM 112 N CYS A 8 -2.800 -3.681 0.840 1.00 0.00 N ATOM 113 CA CYS A 8 -2.166 -4.046 2.108 1.00 0.00 C ATOM 114 C CYS A 8 -2.060 -5.564 2.270 1.00 0.00 C ATOM 115 O CYS A 8 -3.013 -6.292 1.992 1.00 0.00 O ATOM 116 CB CYS A 8 -2.966 -3.457 3.272 1.00 0.00 C ATOM 117 SG CYS A 8 -1.979 -3.084 4.739 1.00 0.00 S ATOM 0 H CYS A 8 -3.447 -2.896 0.910 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.155 -3.638 2.108 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.455 -2.543 2.936 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.754 -4.158 3.547 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.709 -1.813 4.769 1.00 0.00 H new ATOM 122 N PRO A 9 -0.895 -6.063 2.722 1.00 0.00 N ATOM 123 CA PRO A 9 -0.673 -7.501 2.916 1.00 0.00 C ATOM 124 C PRO A 9 -1.599 -8.100 3.972 1.00 0.00 C ATOM 125 O PRO A 9 -1.853 -9.304 3.974 1.00 0.00 O ATOM 126 CB PRO A 9 0.787 -7.587 3.377 1.00 0.00 C ATOM 127 CG PRO A 9 1.106 -6.230 3.901 1.00 0.00 C ATOM 128 CD PRO A 9 0.297 -5.272 3.077 1.00 0.00 C ATOM 0 HA PRO A 9 -0.879 -8.064 2.005 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.913 -8.347 4.148 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.446 -7.857 2.552 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.851 -6.149 4.958 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.172 -6.018 3.813 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.034 -4.377 3.641 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.841 -4.942 2.192 1.00 0.00 H new ATOM 136 N CYS A 10 -2.100 -7.255 4.869 1.00 0.00 N ATOM 137 CA CYS A 10 -2.995 -7.712 5.928 1.00 0.00 C ATOM 138 C CYS A 10 -4.244 -8.367 5.344 1.00 0.00 C ATOM 139 O CYS A 10 -4.814 -9.281 5.939 1.00 0.00 O ATOM 140 CB CYS A 10 -3.388 -6.544 6.837 1.00 0.00 C ATOM 141 SG CYS A 10 -4.458 -5.315 6.053 1.00 0.00 S ATOM 0 H CYS A 10 -1.903 -6.254 4.884 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.463 -8.457 6.520 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.894 -6.939 7.718 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.481 -6.049 7.185 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.738 -4.317 5.633 1.00 0.00 H new ATOM 146 N GLY A 11 -4.663 -7.894 4.174 1.00 0.00 N ATOM 147 CA GLY A 11 -5.840 -8.447 3.530 1.00 0.00 C ATOM 148 C GLY A 11 -7.118 -7.754 3.960 1.00 0.00 C ATOM 149 O GLY A 11 -8.160 -8.395 4.105 1.00 0.00 O ATOM 0 H GLY A 11 -4.209 -7.138 3.661 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.731 -8.363 2.449 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.911 -9.510 3.762 1.00 0.00 H new ATOM 153 N SER A 12 -7.040 -6.443 4.165 1.00 0.00 N ATOM 154 CA SER A 12 -8.200 -5.664 4.580 1.00 0.00 C ATOM 155 C SER A 12 -8.966 -5.139 3.371 1.00 0.00 C ATOM 156 O SER A 12 -10.185 -4.980 3.416 1.00 0.00 O ATOM 157 CB SER A 12 -7.765 -4.498 5.470 1.00 0.00 C ATOM 158 OG SER A 12 -7.766 -4.870 6.837 1.00 0.00 O ATOM 0 H SER A 12 -6.185 -5.898 4.050 1.00 0.00 H new ATOM 0 HA SER A 12 -8.861 -6.319 5.148 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.767 -4.169 5.181 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.436 -3.652 5.320 1.00 0.00 H new ATOM 0 HG SER A 12 -6.859 -5.126 7.107 1.00 0.00 H new ATOM 164 N GLY A 13 -8.240 -4.870 2.289 1.00 0.00 N ATOM 165 CA GLY A 13 -8.866 -4.364 1.081 1.00 0.00 C ATOM 166 C GLY A 13 -8.204 -3.097 0.575 1.00 0.00 C ATOM 167 O GLY A 13 -8.036 -2.916 -0.630 1.00 0.00 O ATOM 0 H GLY A 13 -7.229 -4.994 2.228 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.823 -5.128 0.305 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.920 -4.167 1.276 1.00 0.00 H new ATOM 171 N LYS A 14 -7.829 -2.220 1.500 1.00 0.00 N ATOM 172 CA LYS A 14 -7.180 -0.963 1.144 1.00 0.00 C ATOM 173 C LYS A 14 -5.676 -1.155 0.986 1.00 0.00 C ATOM 174 O LYS A 14 -5.092 -2.060 1.579 1.00 0.00 O ATOM 175 CB LYS A 14 -7.459 0.097 2.213 1.00 0.00 C ATOM 176 CG LYS A 14 -8.504 1.120 1.796 1.00 0.00 C ATOM 177 CD LYS A 14 -9.386 1.526 2.966 1.00 0.00 C ATOM 178 CE LYS A 14 -10.709 0.778 2.956 1.00 0.00 C ATOM 179 NZ LYS A 14 -11.869 1.699 3.113 1.00 0.00 N ATOM 0 H LYS A 14 -7.963 -2.356 2.502 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.589 -0.627 0.191 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.791 -0.398 3.126 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.530 0.615 2.451 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.009 2.002 1.389 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.122 0.706 1.000 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.863 1.329 3.902 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.574 2.599 2.926 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.807 0.227 2.021 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.717 0.044 3.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.752 1.150 3.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.789 2.207 4.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.877 2.384 2.331 1.00 0.00 H new ATOM 193 N LYS A 15 -5.053 -0.295 0.186 1.00 0.00 N ATOM 194 CA LYS A 15 -3.615 -0.373 -0.038 1.00 0.00 C ATOM 195 C LYS A 15 -2.857 0.071 1.209 1.00 0.00 C ATOM 196 O LYS A 15 -3.446 0.612 2.146 1.00 0.00 O ATOM 197 CB LYS A 15 -3.207 0.482 -1.241 1.00 0.00 C ATOM 198 CG LYS A 15 -3.789 1.884 -1.220 1.00 0.00 C ATOM 199 CD LYS A 15 -4.603 2.173 -2.473 1.00 0.00 C ATOM 200 CE LYS A 15 -6.037 1.688 -2.332 1.00 0.00 C ATOM 201 NZ LYS A 15 -6.917 2.237 -3.398 1.00 0.00 N ATOM 0 H LYS A 15 -5.520 0.461 -0.316 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.358 -1.411 -0.251 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.120 0.550 -1.275 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.523 -0.019 -2.156 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.421 2.003 -0.340 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.982 2.612 -1.134 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.598 3.245 -2.672 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.137 1.688 -3.331 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.057 0.599 -2.370 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.424 1.980 -1.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.886 1.882 -3.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.919 3.276 -3.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.563 1.938 -4.329 1.00 0.00 H new ATOM 215 N TYR A 16 -1.550 -0.171 1.223 1.00 0.00 N ATOM 216 CA TYR A 16 -0.708 0.191 2.361 1.00 0.00 C ATOM 217 C TYR A 16 -0.987 1.613 2.851 1.00 0.00 C ATOM 218 O TYR A 16 -1.391 1.813 3.997 1.00 0.00 O ATOM 219 CB TYR A 16 0.766 0.048 1.976 1.00 0.00 C ATOM 220 CG TYR A 16 1.615 -0.631 3.027 1.00 0.00 C ATOM 221 CD1 TYR A 16 1.117 -1.691 3.771 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.915 -0.208 3.273 1.00 0.00 C ATOM 223 CE1 TYR A 16 1.888 -2.312 4.733 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.694 -0.824 4.235 1.00 0.00 C ATOM 225 CZ TYR A 16 3.176 -1.874 4.963 1.00 0.00 C ATOM 226 OH TYR A 16 3.948 -2.491 5.922 1.00 0.00 O ATOM 0 H TYR A 16 -1.048 -0.618 0.456 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.944 -0.488 3.180 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.835 -0.518 1.047 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.176 1.038 1.777 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.109 -2.036 3.594 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.323 0.614 2.704 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.485 -3.136 5.303 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.703 -0.484 4.415 1.00 0.00 H new ATOM 0 HH TYR A 16 4.829 -2.063 5.958 1.00 0.00 H new ATOM 236 N LYS A 17 -0.757 2.596 1.986 1.00 0.00 N ATOM 237 CA LYS A 17 -0.973 3.997 2.342 1.00 0.00 C ATOM 238 C LYS A 17 -2.407 4.246 2.809 1.00 0.00 C ATOM 239 O LYS A 17 -2.658 5.144 3.614 1.00 0.00 O ATOM 240 CB LYS A 17 -0.652 4.900 1.150 1.00 0.00 C ATOM 241 CG LYS A 17 -1.355 4.486 -0.132 1.00 0.00 C ATOM 242 CD LYS A 17 -1.810 5.695 -0.934 1.00 0.00 C ATOM 243 CE LYS A 17 -1.636 5.472 -2.429 1.00 0.00 C ATOM 244 NZ LYS A 17 -2.863 5.833 -3.191 1.00 0.00 N ATOM 0 H LYS A 17 -0.421 2.450 1.034 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.304 4.234 3.169 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.933 5.924 1.394 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.425 4.897 0.982 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.682 3.879 -0.737 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.216 3.863 0.109 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.857 5.904 -0.716 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.240 6.572 -0.627 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.797 6.067 -2.789 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.388 4.427 -2.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.703 5.667 -4.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.659 5.248 -2.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.085 6.837 -3.036 1.00 0.00 H new ATOM 258 N GLN A 18 -3.343 3.456 2.296 1.00 0.00 N ATOM 259 CA GLN A 18 -4.752 3.600 2.658 1.00 0.00 C ATOM 260 C GLN A 18 -5.158 2.604 3.730 1.00 0.00 C ATOM 261 O GLN A 18 -6.342 2.306 3.885 1.00 0.00 O ATOM 262 CB GLN A 18 -5.634 3.365 1.440 1.00 0.00 C ATOM 263 CG GLN A 18 -5.225 4.175 0.221 1.00 0.00 C ATOM 264 CD GLN A 18 -5.871 5.546 0.187 1.00 0.00 C ATOM 265 OE1 GLN A 18 -5.439 6.467 0.881 1.00 0.00 O ATOM 266 NE2 GLN A 18 -6.915 5.689 -0.622 1.00 0.00 N ATOM 0 H GLN A 18 -3.154 2.709 1.628 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.882 4.613 3.039 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.611 2.305 1.185 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.665 3.608 1.697 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.141 4.288 0.212 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.496 3.628 -0.682 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.240 4.899 -1.180 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -7.392 6.589 -0.686 1.00 0.00 H new ATOM 275 N CYS A 19 -4.189 2.067 4.450 1.00 0.00 N ATOM 276 CA CYS A 19 -4.494 1.082 5.469 1.00 0.00 C ATOM 277 C CYS A 19 -3.482 1.122 6.608 1.00 0.00 C ATOM 278 O CYS A 19 -3.743 1.713 7.656 1.00 0.00 O ATOM 279 CB CYS A 19 -4.545 -0.298 4.815 1.00 0.00 C ATOM 280 SG CYS A 19 -5.415 -1.551 5.788 1.00 0.00 S ATOM 0 H CYS A 19 -3.199 2.293 4.350 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.464 1.310 5.911 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.030 -0.209 3.843 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.526 -0.639 4.633 1.00 0.00 H new ATOM 0 HG CYS A 19 -4.917 -2.724 5.530 1.00 0.00 H new ATOM 285 N HIS A 20 -2.329 0.498 6.405 1.00 0.00 N ATOM 286 CA HIS A 20 -1.292 0.479 7.425 1.00 0.00 C ATOM 287 C HIS A 20 -0.147 1.417 7.050 1.00 0.00 C ATOM 288 O HIS A 20 -0.156 2.588 7.424 1.00 0.00 O ATOM 289 CB HIS A 20 -0.787 -0.949 7.635 1.00 0.00 C ATOM 290 CG HIS A 20 -1.667 -1.759 8.536 1.00 0.00 C ATOM 291 ND1 HIS A 20 -2.548 -2.688 8.038 1.00 0.00 N ATOM 292 CD2 HIS A 20 -1.768 -1.732 9.886 1.00 0.00 C ATOM 293 CE1 HIS A 20 -3.161 -3.204 9.087 1.00 0.00 C ATOM 294 NE2 HIS A 20 -2.721 -2.656 10.231 1.00 0.00 N ATOM 0 H HIS A 20 -2.090 0.001 5.547 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.718 0.834 8.363 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.711 -1.447 6.668 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.218 -0.914 8.055 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.698 -2.930 7.058 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.206 -1.104 10.561 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.920 -3.970 9.032 1.00 0.00 H new