USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 116 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 13 GLN : amide:sc= -0.937 X(o=-0.7,f=-0.33!) USER MOD Set 1.2: A 22 TYR OH : rot -133:sc= 0.237 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -174:sc= 1.2 (180deg=1.17) USER MOD Single : A 14 CYS SG : rot 73:sc= 0.00447 USER MOD Single : A 20 HIS : no HD1:sc= -0.815 K(o=-0.81,f=-0.19) USER MOD Single : A 21 LYS NZ :NH3+ 173:sc=-0.00115 (180deg=-0.0655) USER MOD ----------------------------------------------------------------- ATOM 108 N ASP A 9 -1.444 -0.567 1.323 1.00 0.00 N ATOM 109 CA ASP A 9 -1.489 -0.183 2.726 1.00 0.00 C ATOM 110 C ASP A 9 -1.785 1.290 2.810 1.00 0.00 C ATOM 111 O ASP A 9 -0.995 2.126 2.335 1.00 0.00 O ATOM 112 CB ASP A 9 -0.150 -0.459 3.417 1.00 0.00 C ATOM 113 CG ASP A 9 0.275 -1.901 3.350 1.00 0.00 C ATOM 114 OD1 ASP A 9 0.938 -2.268 2.365 1.00 0.00 O ATOM 115 OD2 ASP A 9 -0.040 -2.695 4.279 1.00 0.00 O ATOM 0 HA ASP A 9 -2.262 -0.767 3.225 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.621 0.160 2.958 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.221 -0.158 4.462 1.00 0.00 H new ATOM 120 N CYS A 10 -2.888 1.605 3.424 1.00 0.00 N ATOM 121 CA CYS A 10 -3.400 2.949 3.489 1.00 0.00 C ATOM 122 C CYS A 10 -2.412 3.874 4.193 1.00 0.00 C ATOM 123 O CYS A 10 -2.072 4.940 3.674 1.00 0.00 O ATOM 124 CB CYS A 10 -4.757 2.958 4.196 1.00 0.00 C ATOM 125 SG CYS A 10 -5.630 4.537 4.080 1.00 0.00 S ATOM 0 H CYS A 10 -3.472 0.921 3.905 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.535 3.321 2.473 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.384 2.175 3.769 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.610 2.711 5.247 1.00 0.00 H new ATOM 130 N SER A 11 -1.885 3.422 5.324 1.00 0.00 N ATOM 131 CA SER A 11 -0.940 4.199 6.095 1.00 0.00 C ATOM 132 C SER A 11 0.361 4.432 5.315 1.00 0.00 C ATOM 133 O SER A 11 0.995 5.469 5.460 1.00 0.00 O ATOM 134 CB SER A 11 -0.684 3.518 7.435 1.00 0.00 C ATOM 135 OG SER A 11 -1.911 3.373 8.152 1.00 0.00 O ATOM 0 H SER A 11 -2.103 2.510 5.726 1.00 0.00 H new ATOM 0 HA SER A 11 -1.368 5.183 6.287 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.229 2.540 7.274 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.022 4.105 8.022 1.00 0.00 H new ATOM 0 HG SER A 11 -1.738 2.933 9.011 1.00 0.00 H new ATOM 141 N LYS A 12 0.702 3.502 4.426 1.00 0.00 N ATOM 142 CA LYS A 12 1.898 3.637 3.613 1.00 0.00 C ATOM 143 C LYS A 12 1.707 4.790 2.657 1.00 0.00 C ATOM 144 O LYS A 12 2.532 5.692 2.569 1.00 0.00 O ATOM 145 CB LYS A 12 2.145 2.364 2.827 1.00 0.00 C ATOM 146 CG LYS A 12 3.357 2.425 1.937 1.00 0.00 C ATOM 147 CD LYS A 12 3.574 1.115 1.237 1.00 0.00 C ATOM 148 CE LYS A 12 4.820 1.162 0.397 1.00 0.00 C ATOM 149 NZ LYS A 12 4.678 1.989 -0.822 1.00 0.00 N ATOM 0 H LYS A 12 0.166 2.651 4.254 1.00 0.00 H new ATOM 0 HA LYS A 12 2.757 3.821 4.259 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.259 1.534 3.524 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.268 2.149 2.217 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.233 3.219 1.201 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.237 2.675 2.530 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.654 0.313 1.971 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.714 0.886 0.608 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.640 1.554 0.999 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.093 0.147 0.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.534 1.897 -1.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.852 1.667 -1.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.548 2.985 -0.553 1.00 0.00 H new ATOM 163 N GLN A 13 0.588 4.756 1.961 1.00 0.00 N ATOM 164 CA GLN A 13 0.214 5.790 1.030 1.00 0.00 C ATOM 165 C GLN A 13 0.082 7.139 1.736 1.00 0.00 C ATOM 166 O GLN A 13 0.380 8.187 1.158 1.00 0.00 O ATOM 167 CB GLN A 13 -1.081 5.399 0.324 1.00 0.00 C ATOM 168 CG GLN A 13 -0.997 4.035 -0.361 1.00 0.00 C ATOM 169 CD GLN A 13 0.173 3.946 -1.320 1.00 0.00 C ATOM 170 OE1 GLN A 13 0.057 4.250 -2.479 1.00 0.00 O ATOM 171 NE2 GLN A 13 1.308 3.539 -0.830 1.00 0.00 N ATOM 0 H GLN A 13 -0.092 3.999 2.030 1.00 0.00 H new ATOM 0 HA GLN A 13 0.998 5.896 0.281 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.895 5.386 1.049 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.328 6.158 -0.418 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.904 3.256 0.395 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.924 3.845 -0.903 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.377 3.288 0.156 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.128 3.471 -1.432 1.00 0.00 H new ATOM 180 N CYS A 14 -0.339 7.106 2.983 1.00 0.00 N ATOM 181 CA CYS A 14 -0.430 8.300 3.794 1.00 0.00 C ATOM 182 C CYS A 14 0.959 8.849 4.147 1.00 0.00 C ATOM 183 O CYS A 14 1.156 10.064 4.164 1.00 0.00 O ATOM 184 CB CYS A 14 -1.279 8.060 5.046 1.00 0.00 C ATOM 185 SG CYS A 14 -3.047 7.735 4.693 1.00 0.00 S ATOM 0 H CYS A 14 -0.627 6.252 3.461 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.935 9.062 3.200 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.867 7.214 5.596 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.203 8.931 5.697 1.00 0.00 H new ATOM 0 HG CYS A 14 -3.177 6.544 4.188 1.00 0.00 H new ATOM 190 N GLU A 15 1.933 7.965 4.389 1.00 0.00 N ATOM 191 CA GLU A 15 3.296 8.414 4.669 1.00 0.00 C ATOM 192 C GLU A 15 3.947 8.940 3.411 1.00 0.00 C ATOM 193 O GLU A 15 4.709 9.900 3.454 1.00 0.00 O ATOM 194 CB GLU A 15 4.165 7.307 5.243 1.00 0.00 C ATOM 195 CG GLU A 15 3.704 6.765 6.566 1.00 0.00 C ATOM 196 CD GLU A 15 4.691 5.797 7.135 1.00 0.00 C ATOM 197 OE1 GLU A 15 4.736 4.631 6.689 1.00 0.00 O ATOM 198 OE2 GLU A 15 5.474 6.188 8.045 1.00 0.00 O ATOM 0 H GLU A 15 1.805 6.953 4.396 1.00 0.00 H new ATOM 0 HA GLU A 15 3.215 9.206 5.414 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.206 6.488 4.525 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.182 7.684 5.355 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.555 7.588 7.265 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.739 6.273 6.443 1.00 0.00 H new ATOM 205 N GLU A 16 3.615 8.336 2.284 1.00 0.00 N ATOM 206 CA GLU A 16 4.150 8.775 1.003 1.00 0.00 C ATOM 207 C GLU A 16 3.452 10.046 0.538 1.00 0.00 C ATOM 208 O GLU A 16 3.909 10.720 -0.385 1.00 0.00 O ATOM 209 CB GLU A 16 4.030 7.685 -0.061 1.00 0.00 C ATOM 210 CG GLU A 16 4.777 6.410 0.270 1.00 0.00 C ATOM 211 CD GLU A 16 4.843 5.459 -0.894 1.00 0.00 C ATOM 212 OE1 GLU A 16 5.758 5.608 -1.750 1.00 0.00 O ATOM 213 OE2 GLU A 16 4.022 4.533 -0.978 1.00 0.00 O ATOM 0 H GLU A 16 2.978 7.541 2.227 1.00 0.00 H new ATOM 0 HA GLU A 16 5.210 8.986 1.146 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.976 7.448 -0.205 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.402 8.075 -1.008 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.789 6.659 0.589 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.290 5.916 1.111 1.00 0.00 H new ATOM 220 N GLY A 17 2.329 10.348 1.173 1.00 0.00 N ATOM 221 CA GLY A 17 1.587 11.543 0.862 1.00 0.00 C ATOM 222 C GLY A 17 0.873 11.412 -0.449 1.00 0.00 C ATOM 223 O GLY A 17 0.837 12.349 -1.252 1.00 0.00 O ATOM 0 H GLY A 17 1.917 9.774 1.909 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.865 11.742 1.654 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.265 12.396 0.826 1.00 0.00 H new ATOM 227 N ILE A 18 0.343 10.241 -0.698 1.00 0.00 N ATOM 228 CA ILE A 18 -0.357 10.003 -1.918 1.00 0.00 C ATOM 229 C ILE A 18 -1.837 10.256 -1.710 1.00 0.00 C ATOM 230 O ILE A 18 -2.319 11.349 -1.966 1.00 0.00 O ATOM 231 CB ILE A 18 -0.120 8.566 -2.483 1.00 0.00 C ATOM 232 CG1 ILE A 18 1.371 8.284 -2.583 1.00 0.00 C ATOM 233 CG2 ILE A 18 -0.760 8.420 -3.864 1.00 0.00 C ATOM 234 CD1 ILE A 18 1.703 6.906 -3.085 1.00 0.00 C ATOM 0 H ILE A 18 0.387 9.442 -0.066 1.00 0.00 H new ATOM 0 HA ILE A 18 0.037 10.695 -2.662 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.580 7.850 -1.802 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.825 9.020 -3.246 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.822 8.419 -1.600 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.585 7.413 -4.242 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.833 8.598 -3.788 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.319 9.146 -4.548 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.785 6.785 -3.127 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.281 6.161 -2.410 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.284 6.771 -4.082 1.00 0.00 H new ATOM 246 N GLY A 19 -2.558 9.250 -1.224 1.00 0.00 N ATOM 247 CA GLY A 19 -4.005 9.374 -1.029 1.00 0.00 C ATOM 248 C GLY A 19 -4.777 9.380 -2.352 1.00 0.00 C ATOM 249 O GLY A 19 -5.995 9.257 -2.371 1.00 0.00 O ATOM 0 H GLY A 19 -2.171 8.345 -0.959 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.357 8.548 -0.410 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.217 10.294 -0.484 1.00 0.00 H new ATOM 253 N HIS A 20 -4.043 9.486 -3.437 1.00 0.00 N ATOM 254 CA HIS A 20 -4.568 9.556 -4.771 1.00 0.00 C ATOM 255 C HIS A 20 -5.055 8.195 -5.179 1.00 0.00 C ATOM 256 O HIS A 20 -4.268 7.258 -5.230 1.00 0.00 O ATOM 257 CB HIS A 20 -3.464 10.054 -5.719 1.00 0.00 C ATOM 258 CG HIS A 20 -3.902 10.325 -7.131 1.00 0.00 C ATOM 259 ND1 HIS A 20 -4.381 11.542 -7.561 1.00 0.00 N ATOM 260 CD2 HIS A 20 -3.901 9.518 -8.221 1.00 0.00 C ATOM 261 CE1 HIS A 20 -4.654 11.446 -8.866 1.00 0.00 C ATOM 262 NE2 HIS A 20 -4.378 10.232 -9.318 1.00 0.00 N ATOM 0 H HIS A 20 -3.024 9.527 -3.407 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.406 10.252 -4.817 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.039 10.969 -5.306 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.665 9.313 -5.740 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.581 8.486 -8.236 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.047 12.250 -9.471 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -4.491 9.890 -10.272 1.00 0.00 H new ATOM 270 N LYS A 21 -6.359 8.111 -5.452 1.00 0.00 N ATOM 271 CA LYS A 21 -7.070 6.865 -5.803 1.00 0.00 C ATOM 272 C LYS A 21 -7.366 6.056 -4.564 1.00 0.00 C ATOM 273 O LYS A 21 -7.803 4.898 -4.645 1.00 0.00 O ATOM 274 CB LYS A 21 -6.342 6.015 -6.872 1.00 0.00 C ATOM 275 CG LYS A 21 -6.190 6.700 -8.225 1.00 0.00 C ATOM 276 CD LYS A 21 -5.416 5.837 -9.223 1.00 0.00 C ATOM 277 CE LYS A 21 -6.160 4.548 -9.596 1.00 0.00 C ATOM 278 NZ LYS A 21 -7.431 4.814 -10.312 1.00 0.00 N ATOM 0 H LYS A 21 -6.972 8.926 -5.436 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.012 7.166 -6.262 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.352 5.753 -6.498 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.888 5.082 -7.010 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -7.177 6.925 -8.630 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.675 7.652 -8.093 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.226 6.416 -10.127 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.445 5.581 -8.799 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.517 3.929 -10.221 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.369 3.978 -8.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.836 3.916 -10.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.102 5.278 -9.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.248 5.435 -11.126 1.00 0.00 H new ATOM 292 N TYR A 22 -7.178 6.681 -3.403 1.00 0.00 N ATOM 293 CA TYR A 22 -7.392 6.017 -2.136 1.00 0.00 C ATOM 294 C TYR A 22 -8.381 6.844 -1.320 1.00 0.00 C ATOM 295 O TYR A 22 -7.987 7.717 -0.535 1.00 0.00 O ATOM 296 CB TYR A 22 -6.058 5.838 -1.360 1.00 0.00 C ATOM 297 CG TYR A 22 -4.919 5.345 -2.229 1.00 0.00 C ATOM 298 CD1 TYR A 22 -5.092 4.273 -3.073 1.00 0.00 C ATOM 299 CD2 TYR A 22 -3.691 5.989 -2.239 1.00 0.00 C ATOM 300 CE1 TYR A 22 -4.101 3.858 -3.905 1.00 0.00 C ATOM 301 CE2 TYR A 22 -2.684 5.572 -3.072 1.00 0.00 C ATOM 302 CZ TYR A 22 -2.903 4.503 -3.911 1.00 0.00 C ATOM 303 OH TYR A 22 -1.922 4.078 -4.758 1.00 0.00 O ATOM 0 H TYR A 22 -6.876 7.652 -3.323 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.795 5.020 -2.314 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.777 6.790 -0.911 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.213 5.134 -0.543 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.037 3.749 -3.075 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.525 6.830 -1.582 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.264 3.016 -4.562 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.729 6.077 -3.070 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.075 4.010 -4.270 1.00 0.00 H new ATOM 313 N PRO A 23 -9.690 6.613 -1.522 1.00 0.00 N ATOM 314 CA PRO A 23 -10.760 7.401 -0.872 1.00 0.00 C ATOM 315 C PRO A 23 -10.821 7.194 0.646 1.00 0.00 C ATOM 316 O PRO A 23 -11.409 7.986 1.381 1.00 0.00 O ATOM 317 CB PRO A 23 -12.027 6.870 -1.550 1.00 0.00 C ATOM 318 CG PRO A 23 -11.681 5.504 -2.007 1.00 0.00 C ATOM 319 CD PRO A 23 -10.250 5.572 -2.420 1.00 0.00 C ATOM 0 HA PRO A 23 -10.608 8.474 -0.986 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -12.867 6.852 -0.855 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -12.320 7.503 -2.388 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.825 4.775 -1.209 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.315 5.196 -2.838 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -9.747 4.614 -2.290 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -10.146 5.847 -3.470 1.00 0.00 H new ATOM 327 N PHE A 24 -10.190 6.151 1.085 1.00 0.00 N ATOM 328 CA PHE A 24 -10.132 5.775 2.477 1.00 0.00 C ATOM 329 C PHE A 24 -8.832 6.234 3.124 1.00 0.00 C ATOM 330 O PHE A 24 -8.592 5.979 4.304 1.00 0.00 O ATOM 331 CB PHE A 24 -10.316 4.247 2.612 1.00 0.00 C ATOM 332 CG PHE A 24 -9.622 3.464 1.526 1.00 0.00 C ATOM 333 CD1 PHE A 24 -8.299 3.088 1.639 1.00 0.00 C ATOM 334 CD2 PHE A 24 -10.305 3.142 0.369 1.00 0.00 C ATOM 335 CE1 PHE A 24 -7.675 2.399 0.617 1.00 0.00 C ATOM 336 CE2 PHE A 24 -9.696 2.467 -0.652 1.00 0.00 C ATOM 337 CZ PHE A 24 -8.375 2.089 -0.534 1.00 0.00 C ATOM 0 H PHE A 24 -9.683 5.513 0.472 1.00 0.00 H new ATOM 0 HA PHE A 24 -10.944 6.274 3.006 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.935 3.926 3.582 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -11.381 4.013 2.595 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.747 3.334 2.534 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -11.341 3.429 0.269 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -6.641 2.103 0.717 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -10.248 2.230 -1.549 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.890 1.554 -1.337 1.00 0.00 H new ATOM 347 N CYS A 25 -8.001 6.920 2.360 1.00 0.00 N ATOM 348 CA CYS A 25 -6.732 7.376 2.877 1.00 0.00 C ATOM 349 C CYS A 25 -6.652 8.876 2.920 1.00 0.00 C ATOM 350 O CYS A 25 -6.099 9.518 2.019 1.00 0.00 O ATOM 351 CB CYS A 25 -5.555 6.805 2.097 1.00 0.00 C ATOM 352 SG CYS A 25 -5.469 4.997 2.112 1.00 0.00 S ATOM 0 H CYS A 25 -8.183 7.170 1.388 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.668 7.003 3.899 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.617 7.147 1.064 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.630 7.206 2.511 1.00 0.00 H new