USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 195 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 CYS SG : rot 110:sc= -1.95 USER MOD Set 1.2: A 14 THR OG1 : rot 149:sc= -0.145! USER MOD Set 1.3: A 17 CYS SG : rot 111:sc= 0.466 USER MOD Set 1.4: A 30 HIS : no HD1:sc= -6.01! X(o=-9!,f=-9.5) USER MOD Set 1.5: A 34 HIS :FLIP no HE2:sc= -1.35! F(o=-13,f=-9!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.906 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0.115 (180deg=0.115) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -3.769 -7.274 -3.295 1.00 0.00 N ATOM 105 CA LEU A 10 -2.728 -6.511 -3.975 1.00 0.00 C ATOM 106 C LEU A 10 -1.455 -6.458 -3.137 1.00 0.00 C ATOM 107 O LEU A 10 -1.434 -5.866 -2.057 1.00 0.00 O ATOM 108 CB LEU A 10 -3.218 -5.092 -4.269 1.00 0.00 C ATOM 109 CG LEU A 10 -4.417 -4.978 -5.212 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.037 -3.593 -5.121 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.002 -5.286 -6.643 1.00 0.00 C ATOM 0 HA LEU A 10 -2.501 -7.013 -4.916 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.478 -4.616 -3.324 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.391 -4.524 -4.695 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.165 -5.710 -4.907 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.888 -3.530 -5.799 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.372 -3.411 -4.100 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.296 -2.844 -5.399 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.868 -5.200 -7.299 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.235 -4.579 -6.960 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.605 -6.300 -6.697 1.00 0.00 H new ATOM 123 N LYS A 11 -0.394 -7.079 -3.641 1.00 0.00 N ATOM 124 CA LYS A 11 0.885 -7.101 -2.941 1.00 0.00 C ATOM 125 C LYS A 11 1.688 -5.839 -3.238 1.00 0.00 C ATOM 126 O LYS A 11 1.975 -5.531 -4.395 1.00 0.00 O ATOM 127 CB LYS A 11 1.690 -8.338 -3.345 1.00 0.00 C ATOM 128 CG LYS A 11 1.418 -9.552 -2.473 1.00 0.00 C ATOM 129 CD LYS A 11 2.063 -10.804 -3.044 1.00 0.00 C ATOM 130 CE LYS A 11 3.502 -10.952 -2.576 1.00 0.00 C ATOM 131 NZ LYS A 11 4.334 -11.690 -3.566 1.00 0.00 N ATOM 0 H LYS A 11 -0.395 -7.574 -4.533 1.00 0.00 H new ATOM 0 HA LYS A 11 0.685 -7.140 -1.870 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.462 -8.587 -4.381 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.753 -8.100 -3.301 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.799 -9.372 -1.468 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.342 -9.704 -2.384 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.489 -11.680 -2.742 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.036 -10.765 -4.133 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.931 -9.965 -2.405 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.521 -11.478 -1.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.308 -11.770 -3.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.939 -12.641 -3.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.337 -11.175 -4.470 1.00 0.00 H new ATOM 145 N CYS A 12 2.051 -5.113 -2.186 1.00 0.00 N ATOM 146 CA CYS A 12 2.823 -3.885 -2.333 1.00 0.00 C ATOM 147 C CYS A 12 4.051 -4.116 -3.209 1.00 0.00 C ATOM 148 O CYS A 12 4.748 -5.125 -3.092 1.00 0.00 O ATOM 149 CB CYS A 12 3.253 -3.361 -0.962 1.00 0.00 C ATOM 150 SG CYS A 12 4.385 -1.935 -1.032 1.00 0.00 S ATOM 0 H CYS A 12 1.823 -5.354 -1.222 1.00 0.00 H new ATOM 0 HA CYS A 12 2.188 -3.142 -2.816 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.364 -3.078 -0.398 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.736 -4.168 -0.412 1.00 0.00 H new ATOM 0 HG CYS A 12 3.765 -0.868 -0.622 1.00 0.00 H new ATOM 155 N PRO A 13 4.324 -3.160 -4.109 1.00 0.00 N ATOM 156 CA PRO A 13 5.468 -3.236 -5.022 1.00 0.00 C ATOM 157 C PRO A 13 6.800 -3.071 -4.298 1.00 0.00 C ATOM 158 O PRO A 13 7.811 -3.652 -4.694 1.00 0.00 O ATOM 159 CB PRO A 13 5.234 -2.067 -5.983 1.00 0.00 C ATOM 160 CG PRO A 13 4.406 -1.100 -5.208 1.00 0.00 C ATOM 161 CD PRO A 13 3.537 -1.931 -4.304 1.00 0.00 C ATOM 0 HA PRO A 13 5.531 -4.206 -5.516 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.176 -1.618 -6.298 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.719 -2.394 -6.886 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.035 -0.423 -4.630 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.801 -0.484 -5.873 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.341 -1.425 -3.359 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.569 -2.142 -4.759 1.00 0.00 H new ATOM 169 N THR A 14 6.795 -2.274 -3.234 1.00 0.00 N ATOM 170 CA THR A 14 8.002 -2.032 -2.454 1.00 0.00 C ATOM 171 C THR A 14 8.680 -3.342 -2.069 1.00 0.00 C ATOM 172 O THR A 14 8.182 -4.083 -1.221 1.00 0.00 O ATOM 173 CB THR A 14 7.694 -1.231 -1.175 1.00 0.00 C ATOM 174 OG1 THR A 14 7.110 0.031 -1.516 1.00 0.00 O ATOM 175 CG2 THR A 14 8.959 -1.006 -0.360 1.00 0.00 C ATOM 0 H THR A 14 5.968 -1.785 -2.893 1.00 0.00 H new ATOM 0 HA THR A 14 8.674 -1.450 -3.085 1.00 0.00 H new ATOM 0 HB THR A 14 6.990 -1.806 -0.573 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.496 0.310 -0.805 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.717 -0.438 0.538 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.386 -1.968 -0.077 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.682 -0.450 -0.957 1.00 0.00 H new ATOM 183 N ASP A 15 9.817 -3.622 -2.696 1.00 0.00 N ATOM 184 CA ASP A 15 10.564 -4.843 -2.417 1.00 0.00 C ATOM 185 C ASP A 15 10.656 -5.092 -0.915 1.00 0.00 C ATOM 186 O ASP A 15 10.750 -4.155 -0.124 1.00 0.00 O ATOM 187 CB ASP A 15 11.968 -4.756 -3.018 1.00 0.00 C ATOM 188 CG ASP A 15 12.930 -5.743 -2.388 1.00 0.00 C ATOM 189 OD1 ASP A 15 13.520 -5.409 -1.339 1.00 0.00 O ATOM 190 OD2 ASP A 15 13.092 -6.850 -2.942 1.00 0.00 O ATOM 0 H ASP A 15 10.242 -3.020 -3.401 1.00 0.00 H new ATOM 0 HA ASP A 15 10.032 -5.677 -2.874 1.00 0.00 H new ATOM 0 HB2 ASP A 15 11.913 -4.941 -4.091 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.353 -3.745 -2.889 1.00 0.00 H new ATOM 195 N GLY A 16 10.626 -6.364 -0.528 1.00 0.00 N ATOM 196 CA GLY A 16 10.705 -6.714 0.878 1.00 0.00 C ATOM 197 C GLY A 16 9.394 -6.492 1.606 1.00 0.00 C ATOM 198 O GLY A 16 8.948 -7.346 2.372 1.00 0.00 O ATOM 0 H GLY A 16 10.548 -7.158 -1.163 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.997 -7.760 0.973 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.486 -6.121 1.354 1.00 0.00 H new ATOM 202 N CYS A 17 8.776 -5.340 1.368 1.00 0.00 N ATOM 203 CA CYS A 17 7.509 -5.005 2.008 1.00 0.00 C ATOM 204 C CYS A 17 6.541 -6.183 1.948 1.00 0.00 C ATOM 205 O CYS A 17 6.408 -6.838 0.914 1.00 0.00 O ATOM 206 CB CYS A 17 6.882 -3.781 1.336 1.00 0.00 C ATOM 207 SG CYS A 17 5.745 -2.846 2.408 1.00 0.00 S ATOM 0 H CYS A 17 9.132 -4.622 0.736 1.00 0.00 H new ATOM 0 HA CYS A 17 7.709 -4.774 3.054 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.678 -3.116 1.001 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.342 -4.105 0.446 1.00 0.00 H new ATOM 0 HG CYS A 17 6.269 -1.691 2.694 1.00 0.00 H new ATOM 212 N ASP A 18 5.869 -6.446 3.063 1.00 0.00 N ATOM 213 CA ASP A 18 4.912 -7.544 3.138 1.00 0.00 C ATOM 214 C ASP A 18 3.498 -7.018 3.365 1.00 0.00 C ATOM 215 O ASP A 18 2.720 -7.605 4.118 1.00 0.00 O ATOM 216 CB ASP A 18 5.297 -8.509 4.261 1.00 0.00 C ATOM 217 CG ASP A 18 6.746 -8.949 4.175 1.00 0.00 C ATOM 218 OD1 ASP A 18 7.025 -9.932 3.458 1.00 0.00 O ATOM 219 OD2 ASP A 18 7.599 -8.309 4.823 1.00 0.00 O ATOM 0 H ASP A 18 5.969 -5.914 3.928 1.00 0.00 H new ATOM 0 HA ASP A 18 4.934 -8.078 2.188 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.123 -8.029 5.224 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.651 -9.386 4.220 1.00 0.00 H new ATOM 224 N TYR A 19 3.173 -5.910 2.710 1.00 0.00 N ATOM 225 CA TYR A 19 1.854 -5.303 2.843 1.00 0.00 C ATOM 226 C TYR A 19 0.954 -5.692 1.673 1.00 0.00 C ATOM 227 O TYR A 19 1.287 -5.451 0.513 1.00 0.00 O ATOM 228 CB TYR A 19 1.975 -3.780 2.923 1.00 0.00 C ATOM 229 CG TYR A 19 0.643 -3.068 2.974 1.00 0.00 C ATOM 230 CD1 TYR A 19 -0.028 -2.721 1.807 1.00 0.00 C ATOM 231 CD2 TYR A 19 0.053 -2.742 4.189 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.245 -2.070 1.850 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.164 -2.092 4.241 1.00 0.00 C ATOM 234 CZ TYR A 19 -1.809 -1.757 3.069 1.00 0.00 C ATOM 235 OH TYR A 19 -3.023 -1.110 3.115 1.00 0.00 O ATOM 0 H TYR A 19 3.804 -5.413 2.081 1.00 0.00 H new ATOM 0 HA TYR A 19 1.403 -5.674 3.764 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.553 -3.516 3.809 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.535 -3.423 2.059 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.410 -2.965 0.850 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.555 -3.002 5.109 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.753 -1.807 0.934 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.608 -1.847 5.194 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.281 -0.964 4.049 1.00 0.00 H new ATOM 245 N SER A 20 -0.188 -6.294 1.988 1.00 0.00 N ATOM 246 CA SER A 20 -1.135 -6.720 0.965 1.00 0.00 C ATOM 247 C SER A 20 -2.562 -6.350 1.358 1.00 0.00 C ATOM 248 O SER A 20 -2.930 -6.404 2.532 1.00 0.00 O ATOM 249 CB SER A 20 -1.031 -8.230 0.740 1.00 0.00 C ATOM 250 OG SER A 20 -0.993 -8.928 1.973 1.00 0.00 O ATOM 0 H SER A 20 -0.480 -6.498 2.944 1.00 0.00 H new ATOM 0 HA SER A 20 -0.886 -6.204 0.038 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.882 -8.572 0.151 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.133 -8.454 0.164 1.00 0.00 H new ATOM 0 HG SER A 20 -0.928 -9.891 1.802 1.00 0.00 H new ATOM 256 N THR A 21 -3.363 -5.974 0.366 1.00 0.00 N ATOM 257 CA THR A 21 -4.749 -5.593 0.606 1.00 0.00 C ATOM 258 C THR A 21 -5.583 -5.721 -0.664 1.00 0.00 C ATOM 259 O THR A 21 -5.134 -5.400 -1.765 1.00 0.00 O ATOM 260 CB THR A 21 -4.853 -4.148 1.130 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.188 -3.882 1.572 1.00 0.00 O ATOM 262 CG2 THR A 21 -4.462 -3.151 0.050 1.00 0.00 C ATOM 0 H THR A 21 -3.075 -5.925 -0.611 1.00 0.00 H new ATOM 0 HA THR A 21 -5.136 -6.275 1.363 1.00 0.00 H new ATOM 0 HB THR A 21 -4.165 -4.039 1.968 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.245 -2.962 1.905 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.543 -2.138 0.444 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.435 -3.338 -0.263 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.128 -3.262 -0.806 1.00 0.00 H new ATOM 270 N PRO A 22 -6.826 -6.201 -0.512 1.00 0.00 N ATOM 271 CA PRO A 22 -7.749 -6.381 -1.636 1.00 0.00 C ATOM 272 C PRO A 22 -8.226 -5.052 -2.213 1.00 0.00 C ATOM 273 O PRO A 22 -8.597 -4.970 -3.384 1.00 0.00 O ATOM 274 CB PRO A 22 -8.920 -7.146 -1.015 1.00 0.00 C ATOM 275 CG PRO A 22 -8.880 -6.792 0.431 1.00 0.00 C ATOM 276 CD PRO A 22 -7.427 -6.603 0.771 1.00 0.00 C ATOM 0 HA PRO A 22 -7.278 -6.900 -2.471 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -9.868 -6.855 -1.468 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.813 -8.221 -1.162 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.448 -5.882 0.626 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.324 -7.581 1.038 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.289 -5.839 1.536 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -6.981 -7.521 1.154 1.00 0.00 H new ATOM 284 N ASP A 23 -8.215 -4.015 -1.383 1.00 0.00 N ATOM 285 CA ASP A 23 -8.646 -2.689 -1.812 1.00 0.00 C ATOM 286 C ASP A 23 -7.569 -2.014 -2.656 1.00 0.00 C ATOM 287 O ASP A 23 -6.380 -2.097 -2.348 1.00 0.00 O ATOM 288 CB ASP A 23 -8.978 -1.820 -0.597 1.00 0.00 C ATOM 289 CG ASP A 23 -10.431 -1.937 -0.182 1.00 0.00 C ATOM 290 OD1 ASP A 23 -10.834 -3.030 0.266 1.00 0.00 O ATOM 291 OD2 ASP A 23 -11.166 -0.935 -0.307 1.00 0.00 O ATOM 0 H ASP A 23 -7.913 -4.066 -0.410 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.541 -2.805 -2.423 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.340 -2.109 0.238 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.751 -0.779 -0.826 1.00 0.00 H new ATOM 296 N LYS A 24 -7.994 -1.347 -3.724 1.00 0.00 N ATOM 297 CA LYS A 24 -7.068 -0.657 -4.614 1.00 0.00 C ATOM 298 C LYS A 24 -6.731 0.731 -4.079 1.00 0.00 C ATOM 299 O LYS A 24 -5.610 1.213 -4.239 1.00 0.00 O ATOM 300 CB LYS A 24 -7.666 -0.544 -6.018 1.00 0.00 C ATOM 301 CG LYS A 24 -9.001 0.180 -6.053 1.00 0.00 C ATOM 302 CD LYS A 24 -9.441 0.469 -7.479 1.00 0.00 C ATOM 303 CE LYS A 24 -8.805 1.744 -8.011 1.00 0.00 C ATOM 304 NZ LYS A 24 -9.636 2.944 -7.715 1.00 0.00 N ATOM 0 H LYS A 24 -8.975 -1.270 -3.994 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.149 -1.240 -4.664 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.961 -0.020 -6.663 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.794 -1.545 -6.431 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.757 -0.425 -5.553 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.924 1.115 -5.498 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.171 -0.369 -8.121 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.527 0.560 -7.514 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.817 1.869 -7.569 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.663 1.657 -9.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.168 3.792 -8.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.571 2.837 -8.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.750 3.042 -6.686 1.00 0.00 H new ATOM 318 N TYR A 25 -7.709 1.368 -3.444 1.00 0.00 N ATOM 319 CA TYR A 25 -7.516 2.701 -2.887 1.00 0.00 C ATOM 320 C TYR A 25 -6.630 2.651 -1.646 1.00 0.00 C ATOM 321 O TYR A 25 -5.607 3.331 -1.570 1.00 0.00 O ATOM 322 CB TYR A 25 -8.866 3.331 -2.537 1.00 0.00 C ATOM 323 CG TYR A 25 -9.581 3.929 -3.727 1.00 0.00 C ATOM 324 CD1 TYR A 25 -9.044 5.012 -4.413 1.00 0.00 C ATOM 325 CD2 TYR A 25 -10.793 3.411 -4.167 1.00 0.00 C ATOM 326 CE1 TYR A 25 -9.695 5.563 -5.500 1.00 0.00 C ATOM 327 CE2 TYR A 25 -11.450 3.954 -5.254 1.00 0.00 C ATOM 328 CZ TYR A 25 -10.897 5.030 -5.917 1.00 0.00 C ATOM 329 OH TYR A 25 -11.547 5.575 -7.001 1.00 0.00 O ATOM 0 H TYR A 25 -8.643 0.983 -3.302 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.020 3.313 -3.641 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.505 2.573 -2.083 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.712 4.108 -1.788 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.102 5.430 -4.091 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.229 2.569 -3.650 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.265 6.406 -6.020 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.391 3.539 -5.583 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.379 5.083 -7.165 1.00 0.00 H new ATOM 339 N LYS A 26 -7.030 1.838 -0.674 1.00 0.00 N ATOM 340 CA LYS A 26 -6.273 1.694 0.564 1.00 0.00 C ATOM 341 C LYS A 26 -4.790 1.484 0.274 1.00 0.00 C ATOM 342 O LYS A 26 -3.929 2.060 0.941 1.00 0.00 O ATOM 343 CB LYS A 26 -6.814 0.520 1.383 1.00 0.00 C ATOM 344 CG LYS A 26 -8.075 0.852 2.163 1.00 0.00 C ATOM 345 CD LYS A 26 -9.215 1.243 1.238 1.00 0.00 C ATOM 346 CE LYS A 26 -10.446 1.673 2.022 1.00 0.00 C ATOM 347 NZ LYS A 26 -11.506 2.222 1.132 1.00 0.00 N ATOM 0 H LYS A 26 -7.875 1.268 -0.720 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.386 2.613 1.139 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.020 -0.315 0.713 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.044 0.188 2.079 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.371 -0.009 2.763 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.871 1.668 2.856 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.894 2.056 0.587 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.468 0.401 0.594 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.841 0.820 2.574 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.163 2.426 2.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.328 2.504 1.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.137 3.051 0.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.794 1.495 0.446 1.00 0.00 H new ATOM 361 N LEU A 27 -4.498 0.659 -0.725 1.00 0.00 N ATOM 362 CA LEU A 27 -3.119 0.374 -1.104 1.00 0.00 C ATOM 363 C LEU A 27 -2.382 1.656 -1.479 1.00 0.00 C ATOM 364 O LEU A 27 -1.277 1.910 -1.002 1.00 0.00 O ATOM 365 CB LEU A 27 -3.083 -0.609 -2.276 1.00 0.00 C ATOM 366 CG LEU A 27 -1.698 -0.940 -2.833 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.874 -1.693 -1.801 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.819 -1.749 -4.116 1.00 0.00 C ATOM 0 H LEU A 27 -5.198 0.175 -1.287 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.618 -0.075 -0.246 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.557 -1.538 -1.959 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.690 -0.201 -3.085 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.187 -0.005 -3.064 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.108 -1.920 -2.215 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.758 -1.078 -0.909 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.380 -2.622 -1.538 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.824 -1.976 -4.498 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.349 -2.679 -3.911 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.371 -1.173 -4.859 1.00 0.00 H new ATOM 380 N GLN A 28 -3.003 2.461 -2.335 1.00 0.00 N ATOM 381 CA GLN A 28 -2.407 3.718 -2.773 1.00 0.00 C ATOM 382 C GLN A 28 -1.951 4.549 -1.578 1.00 0.00 C ATOM 383 O GLN A 28 -0.862 5.122 -1.588 1.00 0.00 O ATOM 384 CB GLN A 28 -3.405 4.516 -3.613 1.00 0.00 C ATOM 385 CG GLN A 28 -3.868 3.786 -4.864 1.00 0.00 C ATOM 386 CD GLN A 28 -4.218 4.733 -5.995 1.00 0.00 C ATOM 387 OE1 GLN A 28 -5.388 5.049 -6.216 1.00 0.00 O ATOM 388 NE2 GLN A 28 -3.204 5.191 -6.720 1.00 0.00 N ATOM 0 H GLN A 28 -3.919 2.265 -2.739 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.535 3.484 -3.384 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.274 4.756 -3.000 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.948 5.462 -3.903 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.083 3.105 -5.194 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.739 3.176 -4.623 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.250 4.903 -6.502 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.379 5.831 -7.495 1.00 0.00 H new ATOM 397 N ALA A 29 -2.792 4.610 -0.551 1.00 0.00 N ATOM 398 CA ALA A 29 -2.474 5.369 0.652 1.00 0.00 C ATOM 399 C ALA A 29 -1.318 4.731 1.415 1.00 0.00 C ATOM 400 O ALA A 29 -0.715 5.358 2.287 1.00 0.00 O ATOM 401 CB ALA A 29 -3.701 5.481 1.545 1.00 0.00 C ATOM 0 H ALA A 29 -3.699 4.143 -0.528 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.166 6.370 0.349 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.449 6.050 2.440 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.499 5.989 1.004 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.035 4.484 1.832 1.00 0.00 H new ATOM 407 N HIS A 30 -1.014 3.481 1.082 1.00 0.00 N ATOM 408 CA HIS A 30 0.070 2.758 1.737 1.00 0.00 C ATOM 409 C HIS A 30 1.380 2.935 0.975 1.00 0.00 C ATOM 410 O HIS A 30 2.443 3.099 1.575 1.00 0.00 O ATOM 411 CB HIS A 30 -0.272 1.272 1.846 1.00 0.00 C ATOM 412 CG HIS A 30 0.912 0.404 2.145 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.330 0.117 3.427 1.00 0.00 N ATOM 414 CD2 HIS A 30 1.767 -0.241 1.318 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.393 -0.666 3.376 1.00 0.00 C ATOM 416 NE2 HIS A 30 2.678 -0.899 2.107 1.00 0.00 N ATOM 0 H HIS A 30 -1.503 2.948 0.363 1.00 0.00 H new ATOM 0 HA HIS A 30 0.194 3.169 2.739 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -1.018 1.136 2.629 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.726 0.943 0.912 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.738 -0.239 0.238 1.00 0.00 H new ATOM 0 HE1 HIS A 30 2.936 -1.050 4.227 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.449 -1.474 1.769 1.00 0.00 H new ATOM 424 N LEU A 31 1.296 2.901 -0.351 1.00 0.00 N ATOM 425 CA LEU A 31 2.475 3.058 -1.196 1.00 0.00 C ATOM 426 C LEU A 31 3.214 4.351 -0.866 1.00 0.00 C ATOM 427 O LEU A 31 4.382 4.519 -1.218 1.00 0.00 O ATOM 428 CB LEU A 31 2.074 3.049 -2.672 1.00 0.00 C ATOM 429 CG LEU A 31 1.206 1.874 -3.125 1.00 0.00 C ATOM 430 CD1 LEU A 31 0.808 2.035 -4.583 1.00 0.00 C ATOM 431 CD2 LEU A 31 1.940 0.557 -2.912 1.00 0.00 C ATOM 0 H LEU A 31 0.425 2.766 -0.864 1.00 0.00 H new ATOM 0 HA LEU A 31 3.144 2.220 -1.002 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.540 3.974 -2.888 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.982 3.057 -3.275 1.00 0.00 H new ATOM 0 HG LEU A 31 0.298 1.863 -2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.191 1.190 -4.887 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.243 2.959 -4.706 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.704 2.072 -5.203 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.308 -0.269 -3.239 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.864 0.558 -3.490 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.174 0.438 -1.854 1.00 0.00 H new ATOM 443 N LYS A 32 2.527 5.262 -0.185 1.00 0.00 N ATOM 444 CA LYS A 32 3.117 6.539 0.197 1.00 0.00 C ATOM 445 C LYS A 32 3.991 6.385 1.438 1.00 0.00 C ATOM 446 O LYS A 32 4.931 7.153 1.647 1.00 0.00 O ATOM 447 CB LYS A 32 2.021 7.574 0.458 1.00 0.00 C ATOM 448 CG LYS A 32 1.546 7.606 1.900 1.00 0.00 C ATOM 449 CD LYS A 32 0.598 8.767 2.149 1.00 0.00 C ATOM 450 CE LYS A 32 -0.827 8.419 1.745 1.00 0.00 C ATOM 451 NZ LYS A 32 -1.692 9.629 1.667 1.00 0.00 N ATOM 0 H LYS A 32 1.560 5.139 0.114 1.00 0.00 H new ATOM 0 HA LYS A 32 3.743 6.882 -0.627 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.393 8.561 0.185 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.171 7.363 -0.191 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.045 6.668 2.140 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.405 7.688 2.565 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.622 9.038 3.204 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.934 9.639 1.588 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.818 7.916 0.778 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.248 7.717 2.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.655 9.350 1.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.721 10.095 2.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.305 10.288 0.961 1.00 0.00 H new ATOM 465 N VAL A 33 3.677 5.387 2.257 1.00 0.00 N ATOM 466 CA VAL A 33 4.435 5.130 3.476 1.00 0.00 C ATOM 467 C VAL A 33 5.929 5.044 3.185 1.00 0.00 C ATOM 468 O VAL A 33 6.758 5.376 4.033 1.00 0.00 O ATOM 469 CB VAL A 33 3.980 3.826 4.157 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.461 3.759 4.219 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.546 2.618 3.426 1.00 0.00 C ATOM 0 H VAL A 33 2.902 4.743 2.099 1.00 0.00 H new ATOM 0 HA VAL A 33 4.245 5.967 4.149 1.00 0.00 H new ATOM 0 HB VAL A 33 4.363 3.816 5.178 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.157 2.831 4.703 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.082 4.607 4.790 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.054 3.791 3.208 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.214 1.705 3.921 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.195 2.620 2.394 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.635 2.662 3.439 1.00 0.00 H new ATOM 481 N HIS A 34 6.268 4.595 1.980 1.00 0.00 N ATOM 482 CA HIS A 34 7.663 4.466 1.577 1.00 0.00 C ATOM 483 C HIS A 34 8.174 5.766 0.964 1.00 0.00 C ATOM 484 O HIS A 34 9.266 6.233 1.290 1.00 0.00 O ATOM 485 CB HIS A 34 7.823 3.320 0.577 1.00 0.00 C ATOM 486 CG HIS A 34 7.153 2.051 1.009 1.00 0.00 C ATOM 487 ND1 HIS A 34 6.010 1.464 0.582 1.00 0.00 N flip ATOM 488 CD2 HIS A 34 7.658 1.232 1.996 1.00 0.00 C flip ATOM 489 CE1 HIS A 34 5.848 0.312 1.311 1.00 0.00 C flip ATOM 490 NE2 HIS A 34 6.855 0.194 2.156 1.00 0.00 N flip ATOM 0 H HIS A 34 5.595 4.315 1.266 1.00 0.00 H new ATOM 0 HA HIS A 34 8.254 4.248 2.467 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.414 3.628 -0.385 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.885 3.127 0.425 1.00 0.00 H new ATOM 0 HD1 HIS A 34 5.386 1.813 -0.146 1.00 0.00 H new ATOM 0 HD2 HIS A 34 8.567 1.410 2.551 1.00 0.00 H new ATOM 0 HE1 HIS A 34 5.029 -0.385 1.209 1.00 0.00 H new