USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=4 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 12 LYS NZ :NH3+ 152:sc= 1.28 (180deg=-0.245!) USER MOD Set 1.2: A 13 GLN : amide:sc= 0.137 X(o=2.6,f=2.2) USER MOD Set 1.3: A 22 TYR OH : rot -120:sc= 1.19 USER MOD Single : A 11 SER OG : rot 180:sc= 0.00492 USER MOD Single : A 14 CYS SG : rot 76:sc= -0.731 USER MOD Single : A 20 HIS : no HD1:sc= -0.0106 X(o=-0.011,f=-0.014) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 108 N ASP A 9 -1.257 -0.366 1.084 1.00 0.00 N ATOM 109 CA ASP A 9 -1.554 -0.065 2.479 1.00 0.00 C ATOM 110 C ASP A 9 -1.866 1.402 2.625 1.00 0.00 C ATOM 111 O ASP A 9 -1.057 2.251 2.241 1.00 0.00 O ATOM 112 CB ASP A 9 -0.394 -0.428 3.407 1.00 0.00 C ATOM 113 CG ASP A 9 -0.242 -1.902 3.651 1.00 0.00 C ATOM 114 OD1 ASP A 9 0.430 -2.576 2.873 1.00 0.00 O ATOM 115 OD2 ASP A 9 -0.773 -2.407 4.655 1.00 0.00 O ATOM 0 HA ASP A 9 -2.415 -0.669 2.768 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.532 -0.044 2.980 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.537 0.075 4.363 1.00 0.00 H new ATOM 120 N CYS A 10 -3.003 1.697 3.204 1.00 0.00 N ATOM 121 CA CYS A 10 -3.492 3.059 3.334 1.00 0.00 C ATOM 122 C CYS A 10 -2.516 3.915 4.137 1.00 0.00 C ATOM 123 O CYS A 10 -2.139 5.022 3.715 1.00 0.00 O ATOM 124 CB CYS A 10 -4.872 3.063 3.989 1.00 0.00 C ATOM 125 SG CYS A 10 -5.657 4.699 4.052 1.00 0.00 S ATOM 0 H CYS A 10 -3.626 0.996 3.604 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.576 3.490 2.336 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.523 2.380 3.444 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.782 2.676 5.004 1.00 0.00 H new ATOM 130 N SER A 11 -2.042 3.367 5.241 1.00 0.00 N ATOM 131 CA SER A 11 -1.114 4.041 6.103 1.00 0.00 C ATOM 132 C SER A 11 0.197 4.301 5.362 1.00 0.00 C ATOM 133 O SER A 11 0.822 5.345 5.523 1.00 0.00 O ATOM 134 CB SER A 11 -0.880 3.179 7.344 1.00 0.00 C ATOM 135 OG SER A 11 -0.537 1.851 6.967 1.00 0.00 O ATOM 0 H SER A 11 -2.298 2.432 5.559 1.00 0.00 H new ATOM 0 HA SER A 11 -1.521 5.005 6.409 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.082 3.610 7.949 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.778 3.168 7.962 1.00 0.00 H new ATOM 0 HG SER A 11 -0.388 1.311 7.771 1.00 0.00 H new ATOM 141 N LYS A 12 0.541 3.377 4.489 1.00 0.00 N ATOM 142 CA LYS A 12 1.763 3.412 3.738 1.00 0.00 C ATOM 143 C LYS A 12 1.650 4.463 2.636 1.00 0.00 C ATOM 144 O LYS A 12 2.597 5.192 2.371 1.00 0.00 O ATOM 145 CB LYS A 12 2.017 2.000 3.191 1.00 0.00 C ATOM 146 CG LYS A 12 3.357 1.730 2.529 1.00 0.00 C ATOM 147 CD LYS A 12 3.345 2.047 1.061 1.00 0.00 C ATOM 148 CE LYS A 12 4.675 1.705 0.434 1.00 0.00 C ATOM 149 NZ LYS A 12 4.684 1.967 -1.010 1.00 0.00 N ATOM 0 H LYS A 12 -0.040 2.565 4.283 1.00 0.00 H new ATOM 0 HA LYS A 12 2.613 3.698 4.358 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.902 1.295 4.015 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.234 1.775 2.467 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.128 2.324 3.020 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.624 0.683 2.670 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.550 1.487 0.569 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.128 3.105 0.913 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.462 2.287 0.913 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.901 0.654 0.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.654 2.184 -1.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.340 1.127 -1.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.065 2.776 -1.220 1.00 0.00 H new ATOM 163 N GLN A 13 0.472 4.568 2.025 1.00 0.00 N ATOM 164 CA GLN A 13 0.240 5.552 1.000 1.00 0.00 C ATOM 165 C GLN A 13 0.245 6.954 1.593 1.00 0.00 C ATOM 166 O GLN A 13 0.709 7.915 0.965 1.00 0.00 O ATOM 167 CB GLN A 13 -1.061 5.271 0.242 1.00 0.00 C ATOM 168 CG GLN A 13 -1.053 3.945 -0.517 1.00 0.00 C ATOM 169 CD GLN A 13 0.129 3.842 -1.458 1.00 0.00 C ATOM 170 OE1 GLN A 13 0.069 4.226 -2.620 1.00 0.00 O ATOM 171 NE2 GLN A 13 1.198 3.333 -0.965 1.00 0.00 N ATOM 0 H GLN A 13 -0.332 3.976 2.231 1.00 0.00 H new ATOM 0 HA GLN A 13 1.055 5.488 0.279 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.891 5.270 0.949 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.244 6.082 -0.463 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.024 3.119 0.194 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.979 3.845 -1.084 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.214 3.023 0.007 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.032 3.238 -1.545 1.00 0.00 H new ATOM 180 N CYS A 14 -0.252 7.067 2.798 1.00 0.00 N ATOM 181 CA CYS A 14 -0.225 8.323 3.503 1.00 0.00 C ATOM 182 C CYS A 14 1.193 8.671 3.934 1.00 0.00 C ATOM 183 O CYS A 14 1.591 9.824 3.871 1.00 0.00 O ATOM 184 CB CYS A 14 -1.180 8.309 4.681 1.00 0.00 C ATOM 185 SG CYS A 14 -2.923 8.105 4.198 1.00 0.00 S ATOM 0 H CYS A 14 -0.683 6.300 3.314 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.563 9.103 2.821 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.901 7.500 5.356 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.072 9.240 5.238 1.00 0.00 H new ATOM 0 HG CYS A 14 -3.140 6.866 3.868 1.00 0.00 H new ATOM 190 N GLU A 15 1.983 7.671 4.315 1.00 0.00 N ATOM 191 CA GLU A 15 3.371 7.924 4.678 1.00 0.00 C ATOM 192 C GLU A 15 4.203 8.318 3.459 1.00 0.00 C ATOM 193 O GLU A 15 5.181 9.055 3.580 1.00 0.00 O ATOM 194 CB GLU A 15 4.002 6.759 5.443 1.00 0.00 C ATOM 195 CG GLU A 15 3.387 6.519 6.817 1.00 0.00 C ATOM 196 CD GLU A 15 3.327 7.779 7.650 1.00 0.00 C ATOM 197 OE1 GLU A 15 4.385 8.318 8.035 1.00 0.00 O ATOM 198 OE2 GLU A 15 2.215 8.267 7.931 1.00 0.00 O ATOM 0 H GLU A 15 1.692 6.696 4.379 1.00 0.00 H new ATOM 0 HA GLU A 15 3.366 8.772 5.363 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.904 5.851 4.848 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.069 6.950 5.561 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.381 6.118 6.696 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.969 5.765 7.346 1.00 0.00 H new ATOM 205 N GLU A 16 3.805 7.837 2.281 1.00 0.00 N ATOM 206 CA GLU A 16 4.434 8.275 1.043 1.00 0.00 C ATOM 207 C GLU A 16 4.004 9.696 0.711 1.00 0.00 C ATOM 208 O GLU A 16 4.711 10.431 0.030 1.00 0.00 O ATOM 209 CB GLU A 16 4.129 7.346 -0.132 1.00 0.00 C ATOM 210 CG GLU A 16 4.757 5.977 -0.011 1.00 0.00 C ATOM 211 CD GLU A 16 4.707 5.200 -1.302 1.00 0.00 C ATOM 212 OE1 GLU A 16 5.650 5.317 -2.113 1.00 0.00 O ATOM 213 OE2 GLU A 16 3.764 4.418 -1.519 1.00 0.00 O ATOM 0 H GLU A 16 3.059 7.152 2.162 1.00 0.00 H new ATOM 0 HA GLU A 16 5.512 8.245 1.204 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.049 7.232 -0.221 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.477 7.814 -1.052 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.795 6.084 0.304 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.244 5.413 0.768 1.00 0.00 H new ATOM 220 N GLY A 17 2.842 10.067 1.191 1.00 0.00 N ATOM 221 CA GLY A 17 2.365 11.401 1.002 1.00 0.00 C ATOM 222 C GLY A 17 1.402 11.522 -0.141 1.00 0.00 C ATOM 223 O GLY A 17 1.320 12.567 -0.770 1.00 0.00 O ATOM 0 H GLY A 17 2.214 9.458 1.715 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.879 11.740 1.917 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.213 12.063 0.827 1.00 0.00 H new ATOM 227 N ILE A 18 0.688 10.466 -0.445 1.00 0.00 N ATOM 228 CA ILE A 18 -0.290 10.538 -1.480 1.00 0.00 C ATOM 229 C ILE A 18 -1.710 10.567 -0.978 1.00 0.00 C ATOM 230 O ILE A 18 -2.277 11.646 -0.830 1.00 0.00 O ATOM 231 CB ILE A 18 -0.060 9.566 -2.655 1.00 0.00 C ATOM 232 CG1 ILE A 18 0.446 8.200 -2.183 1.00 0.00 C ATOM 233 CG2 ILE A 18 0.875 10.190 -3.688 1.00 0.00 C ATOM 234 CD1 ILE A 18 0.789 7.268 -3.314 1.00 0.00 C ATOM 0 H ILE A 18 0.771 9.557 0.011 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.130 11.521 -1.922 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.023 9.388 -3.133 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.328 8.343 -1.559 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.315 7.735 -1.557 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.027 9.491 -4.511 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.433 11.110 -4.070 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.834 10.415 -3.222 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.141 6.319 -2.909 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.097 7.096 -3.925 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.572 7.713 -3.928 1.00 0.00 H new ATOM 246 N GLY A 19 -2.291 9.415 -0.695 1.00 0.00 N ATOM 247 CA GLY A 19 -3.682 9.396 -0.245 1.00 0.00 C ATOM 248 C GLY A 19 -4.634 9.763 -1.377 1.00 0.00 C ATOM 249 O GLY A 19 -5.780 10.134 -1.154 1.00 0.00 O ATOM 0 H GLY A 19 -1.842 8.502 -0.764 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.930 8.405 0.135 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.809 10.095 0.581 1.00 0.00 H new ATOM 253 N HIS A 20 -4.130 9.646 -2.579 1.00 0.00 N ATOM 254 CA HIS A 20 -4.821 9.986 -3.798 1.00 0.00 C ATOM 255 C HIS A 20 -5.188 8.698 -4.480 1.00 0.00 C ATOM 256 O HIS A 20 -4.338 7.838 -4.582 1.00 0.00 O ATOM 257 CB HIS A 20 -3.851 10.783 -4.673 1.00 0.00 C ATOM 258 CG HIS A 20 -4.381 11.207 -6.015 1.00 0.00 C ATOM 259 ND1 HIS A 20 -3.773 10.892 -7.206 1.00 0.00 N ATOM 260 CD2 HIS A 20 -5.459 11.960 -6.337 1.00 0.00 C ATOM 261 CE1 HIS A 20 -4.468 11.443 -8.190 1.00 0.00 C ATOM 262 NE2 HIS A 20 -5.510 12.106 -7.722 1.00 0.00 N ATOM 0 H HIS A 20 -3.186 9.296 -2.742 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.718 10.577 -3.612 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.545 11.675 -4.125 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.955 10.183 -4.830 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.165 12.379 -5.635 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.216 11.361 -9.237 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.207 12.618 -8.262 1.00 0.00 H new ATOM 270 N LYS A 21 -6.444 8.579 -4.948 1.00 0.00 N ATOM 271 CA LYS A 21 -6.988 7.327 -5.557 1.00 0.00 C ATOM 272 C LYS A 21 -7.297 6.318 -4.477 1.00 0.00 C ATOM 273 O LYS A 21 -7.621 5.165 -4.749 1.00 0.00 O ATOM 274 CB LYS A 21 -6.037 6.706 -6.609 1.00 0.00 C ATOM 275 CG LYS A 21 -5.716 7.606 -7.784 1.00 0.00 C ATOM 276 CD LYS A 21 -4.621 7.005 -8.641 1.00 0.00 C ATOM 277 CE LYS A 21 -4.263 7.920 -9.788 1.00 0.00 C ATOM 278 NZ LYS A 21 -3.108 7.417 -10.560 1.00 0.00 N ATOM 0 H LYS A 21 -7.120 9.343 -4.920 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.903 7.601 -6.081 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.105 6.428 -6.117 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.485 5.786 -6.985 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.612 7.759 -8.386 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.404 8.586 -7.422 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.737 6.820 -8.030 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.948 6.040 -9.030 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.123 8.025 -10.450 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.035 8.913 -9.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.897 8.075 -11.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.280 7.341 -9.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.333 6.480 -10.951 1.00 0.00 H new ATOM 292 N TYR A 22 -7.253 6.775 -3.246 1.00 0.00 N ATOM 293 CA TYR A 22 -7.421 5.928 -2.100 1.00 0.00 C ATOM 294 C TYR A 22 -8.536 6.519 -1.265 1.00 0.00 C ATOM 295 O TYR A 22 -8.304 7.402 -0.433 1.00 0.00 O ATOM 296 CB TYR A 22 -6.098 5.828 -1.288 1.00 0.00 C ATOM 297 CG TYR A 22 -4.887 5.516 -2.155 1.00 0.00 C ATOM 298 CD1 TYR A 22 -4.945 4.512 -3.109 1.00 0.00 C ATOM 299 CD2 TYR A 22 -3.700 6.251 -2.054 1.00 0.00 C ATOM 300 CE1 TYR A 22 -3.891 4.245 -3.933 1.00 0.00 C ATOM 301 CE2 TYR A 22 -2.643 5.980 -2.881 1.00 0.00 C ATOM 302 CZ TYR A 22 -2.745 4.981 -3.823 1.00 0.00 C ATOM 303 OH TYR A 22 -1.683 4.706 -4.631 1.00 0.00 O ATOM 0 H TYR A 22 -7.098 7.757 -3.016 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.676 4.913 -2.405 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.929 6.768 -0.763 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.203 5.053 -0.528 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.848 3.926 -3.202 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.617 7.037 -1.318 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.962 3.457 -4.668 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.730 6.550 -2.794 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.908 4.464 -4.082 1.00 0.00 H new ATOM 313 N PRO A 23 -9.775 6.076 -1.509 1.00 0.00 N ATOM 314 CA PRO A 23 -10.986 6.660 -0.892 1.00 0.00 C ATOM 315 C PRO A 23 -11.072 6.438 0.617 1.00 0.00 C ATOM 316 O PRO A 23 -11.878 7.050 1.311 1.00 0.00 O ATOM 317 CB PRO A 23 -12.122 5.940 -1.618 1.00 0.00 C ATOM 318 CG PRO A 23 -11.534 4.655 -2.070 1.00 0.00 C ATOM 319 CD PRO A 23 -10.117 4.961 -2.421 1.00 0.00 C ATOM 0 HA PRO A 23 -11.006 7.745 -0.995 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -12.971 5.774 -0.955 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -12.486 6.526 -2.462 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.589 3.901 -1.284 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.074 4.259 -2.930 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -9.468 4.099 -2.264 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -10.015 5.251 -3.467 1.00 0.00 H new ATOM 327 N PHE A 24 -10.229 5.590 1.099 1.00 0.00 N ATOM 328 CA PHE A 24 -10.161 5.247 2.492 1.00 0.00 C ATOM 329 C PHE A 24 -8.979 5.925 3.167 1.00 0.00 C ATOM 330 O PHE A 24 -8.698 5.675 4.339 1.00 0.00 O ATOM 331 CB PHE A 24 -10.100 3.713 2.645 1.00 0.00 C ATOM 332 CG PHE A 24 -9.271 3.044 1.583 1.00 0.00 C ATOM 333 CD1 PHE A 24 -7.906 2.908 1.714 1.00 0.00 C ATOM 334 CD2 PHE A 24 -9.876 2.591 0.425 1.00 0.00 C ATOM 335 CE1 PHE A 24 -7.159 2.324 0.712 1.00 0.00 C ATOM 336 CE2 PHE A 24 -9.145 2.018 -0.577 1.00 0.00 C ATOM 337 CZ PHE A 24 -7.779 1.881 -0.437 1.00 0.00 C ATOM 0 H PHE A 24 -9.545 5.098 0.524 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.060 5.609 2.991 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.690 3.468 3.625 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -11.113 3.311 2.614 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.417 3.262 2.609 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -10.945 2.692 0.311 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -6.091 2.214 0.827 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -9.635 1.673 -1.476 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.197 1.428 -1.226 1.00 0.00 H new ATOM 347 N CYS A 25 -8.314 6.817 2.455 1.00 0.00 N ATOM 348 CA CYS A 25 -7.144 7.476 3.005 1.00 0.00 C ATOM 349 C CYS A 25 -7.297 8.985 3.050 1.00 0.00 C ATOM 350 O CYS A 25 -7.088 9.679 2.044 1.00 0.00 O ATOM 351 CB CYS A 25 -5.884 7.117 2.222 1.00 0.00 C ATOM 352 SG CYS A 25 -5.523 5.339 2.133 1.00 0.00 S ATOM 0 H CYS A 25 -8.560 7.099 1.506 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.047 7.114 4.029 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.980 7.505 1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.033 7.624 2.678 1.00 0.00 H new