USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 14 CYS SG : rot -151:sc= 1.79 USER MOD Set 1.2: A 17 CYS SG : rot 137:sc= 0.648 USER MOD Set 1.3: A 30 HIS : no HE2:sc= -0.169 K(o=0.6,f=-1.5) USER MOD Set 1.4: A 34 HIS : no HD1:sc= -1.67! K(o=0.6!,f=-1.1) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.932 K(o=-0.93,f=-1.4) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.134 USER MOD Single : A 24 SER OG : rot 79:sc= 0.985 USER MOD Single : A 26 HIS : no HD1:sc= -0.763 K(o=-0.76,f=-0.054) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 10 7.170 -8.665 1.106 1.00 0.00 N ATOM 118 CA LYS A 10 5.978 -9.325 0.575 1.00 0.00 C ATOM 119 C LYS A 10 5.760 -8.979 -0.899 1.00 0.00 C ATOM 120 O LYS A 10 6.151 -7.911 -1.365 1.00 0.00 O ATOM 121 CB LYS A 10 4.739 -8.970 1.405 1.00 0.00 C ATOM 122 CG LYS A 10 4.488 -9.934 2.552 1.00 0.00 C ATOM 123 CD LYS A 10 4.309 -9.202 3.870 1.00 0.00 C ATOM 124 CE LYS A 10 5.621 -9.100 4.629 1.00 0.00 C ATOM 125 NZ LYS A 10 5.754 -10.156 5.666 1.00 0.00 N ATOM 0 HA LYS A 10 6.138 -10.401 0.645 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.854 -7.963 1.805 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.865 -8.956 0.753 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.598 -10.527 2.341 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.323 -10.630 2.632 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.916 -8.203 3.683 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.573 -9.724 4.481 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.451 -9.176 3.927 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.691 -8.120 5.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.664 -10.047 6.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.977 -10.069 6.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.714 -11.092 5.215 1.00 0.00 H new ATOM 139 N PRO A 11 5.206 -9.921 -1.674 1.00 0.00 N ATOM 140 CA PRO A 11 4.983 -9.742 -3.114 1.00 0.00 C ATOM 141 C PRO A 11 4.062 -8.563 -3.424 1.00 0.00 C ATOM 142 O PRO A 11 4.039 -8.063 -4.549 1.00 0.00 O ATOM 143 CB PRO A 11 4.315 -11.056 -3.545 1.00 0.00 C ATOM 144 CG PRO A 11 3.799 -11.653 -2.282 1.00 0.00 C ATOM 145 CD PRO A 11 4.781 -11.254 -1.223 1.00 0.00 C ATOM 0 HA PRO A 11 5.915 -9.526 -3.637 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.508 -10.875 -4.255 1.00 0.00 H new ATOM 0 HB3 PRO A 11 5.028 -11.720 -4.034 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.800 -11.282 -2.051 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.726 -12.738 -2.361 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.322 -11.222 -0.235 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.619 -11.949 -1.163 1.00 0.00 H new ATOM 153 N PHE A 12 3.288 -8.142 -2.431 1.00 0.00 N ATOM 154 CA PHE A 12 2.340 -7.059 -2.609 1.00 0.00 C ATOM 155 C PHE A 12 2.680 -5.877 -1.712 1.00 0.00 C ATOM 156 O PHE A 12 2.104 -5.704 -0.642 1.00 0.00 O ATOM 157 CB PHE A 12 0.923 -7.548 -2.315 1.00 0.00 C ATOM 158 CG PHE A 12 0.509 -8.726 -3.155 1.00 0.00 C ATOM 159 CD1 PHE A 12 0.528 -8.650 -4.541 1.00 0.00 C ATOM 160 CD2 PHE A 12 0.099 -9.905 -2.559 1.00 0.00 C ATOM 161 CE1 PHE A 12 0.146 -9.734 -5.313 1.00 0.00 C ATOM 162 CE2 PHE A 12 -0.284 -10.990 -3.324 1.00 0.00 C ATOM 163 CZ PHE A 12 -0.261 -10.903 -4.703 1.00 0.00 C ATOM 0 H PHE A 12 3.302 -8.539 -1.492 1.00 0.00 H new ATOM 0 HA PHE A 12 2.398 -6.726 -3.645 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.852 -7.820 -1.262 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.223 -6.729 -2.481 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.844 -7.736 -5.022 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.078 -9.978 -1.482 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.167 -9.665 -6.391 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.601 -11.905 -2.845 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.561 -11.749 -5.303 1.00 0.00 H new ATOM 173 N GLN A 13 3.576 -5.036 -2.186 1.00 0.00 N ATOM 174 CA GLN A 13 3.924 -3.819 -1.477 1.00 0.00 C ATOM 175 C GLN A 13 3.207 -2.638 -2.122 1.00 0.00 C ATOM 176 O GLN A 13 2.880 -2.684 -3.311 1.00 0.00 O ATOM 177 CB GLN A 13 5.440 -3.613 -1.507 1.00 0.00 C ATOM 178 CG GLN A 13 5.917 -2.697 -2.622 1.00 0.00 C ATOM 179 CD GLN A 13 7.424 -2.566 -2.681 1.00 0.00 C ATOM 180 OE1 GLN A 13 7.956 -1.469 -2.835 1.00 0.00 O ATOM 181 NE2 GLN A 13 8.124 -3.682 -2.575 1.00 0.00 N ATOM 0 H GLN A 13 4.079 -5.173 -3.063 1.00 0.00 H new ATOM 0 HA GLN A 13 3.610 -3.898 -0.436 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.759 -3.200 -0.550 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.926 -4.583 -1.614 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.554 -3.078 -3.577 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.478 -1.709 -2.485 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.646 -4.574 -2.448 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.143 -3.651 -2.620 1.00 0.00 H new ATOM 190 N CYS A 14 3.017 -1.561 -1.370 1.00 0.00 N ATOM 191 CA CYS A 14 2.430 -0.361 -1.937 1.00 0.00 C ATOM 192 C CYS A 14 3.403 0.264 -2.928 1.00 0.00 C ATOM 193 O CYS A 14 4.558 0.510 -2.593 1.00 0.00 O ATOM 194 CB CYS A 14 2.069 0.666 -0.861 1.00 0.00 C ATOM 195 SG CYS A 14 1.433 2.217 -1.579 1.00 0.00 S ATOM 0 H CYS A 14 3.258 -1.496 -0.381 1.00 0.00 H new ATOM 0 HA CYS A 14 1.509 -0.651 -2.442 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.319 0.242 -0.193 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.950 0.881 -0.256 1.00 0.00 H new ATOM 0 HG CYS A 14 1.703 3.207 -0.781 1.00 0.00 H new ATOM 200 N PRO A 15 2.944 0.550 -4.149 1.00 0.00 N ATOM 201 CA PRO A 15 3.778 1.170 -5.176 1.00 0.00 C ATOM 202 C PRO A 15 4.043 2.646 -4.888 1.00 0.00 C ATOM 203 O PRO A 15 4.794 3.304 -5.609 1.00 0.00 O ATOM 204 CB PRO A 15 2.949 1.011 -6.449 1.00 0.00 C ATOM 205 CG PRO A 15 1.537 0.951 -5.979 1.00 0.00 C ATOM 206 CD PRO A 15 1.573 0.297 -4.625 1.00 0.00 C ATOM 0 HA PRO A 15 4.764 0.710 -5.237 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.104 1.848 -7.129 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.225 0.106 -6.990 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.104 1.950 -5.918 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.920 0.378 -6.672 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.830 0.727 -3.953 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.363 -0.771 -4.691 1.00 0.00 H new ATOM 214 N ASP A 16 3.406 3.171 -3.847 1.00 0.00 N ATOM 215 CA ASP A 16 3.557 4.576 -3.489 1.00 0.00 C ATOM 216 C ASP A 16 4.381 4.728 -2.220 1.00 0.00 C ATOM 217 O ASP A 16 5.032 5.752 -2.010 1.00 0.00 O ATOM 218 CB ASP A 16 2.186 5.227 -3.286 1.00 0.00 C ATOM 219 CG ASP A 16 2.036 6.537 -4.035 1.00 0.00 C ATOM 220 OD1 ASP A 16 3.012 7.312 -4.103 1.00 0.00 O ATOM 221 OD2 ASP A 16 0.933 6.798 -4.563 1.00 0.00 O ATOM 0 H ASP A 16 2.781 2.645 -3.237 1.00 0.00 H new ATOM 0 HA ASP A 16 4.076 5.074 -4.308 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.410 4.536 -3.614 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.027 5.403 -2.222 1.00 0.00 H new ATOM 226 N CYS A 17 4.255 3.756 -1.325 1.00 0.00 N ATOM 227 CA CYS A 17 4.886 3.844 -0.016 1.00 0.00 C ATOM 228 C CYS A 17 6.035 2.853 0.152 1.00 0.00 C ATOM 229 O CYS A 17 6.883 3.050 1.019 1.00 0.00 O ATOM 230 CB CYS A 17 3.852 3.607 1.080 1.00 0.00 C ATOM 231 SG CYS A 17 2.440 4.755 1.038 1.00 0.00 S ATOM 0 H CYS A 17 3.723 2.900 -1.482 1.00 0.00 H new ATOM 0 HA CYS A 17 5.302 4.848 0.066 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.478 2.587 0.996 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.343 3.688 2.050 1.00 0.00 H new ATOM 0 HG CYS A 17 1.338 4.095 1.241 1.00 0.00 H new ATOM 236 N ASP A 18 5.900 1.696 -0.491 1.00 0.00 N ATOM 237 CA ASP A 18 6.811 0.557 -0.304 1.00 0.00 C ATOM 238 C ASP A 18 6.597 -0.045 1.085 1.00 0.00 C ATOM 239 O ASP A 18 7.513 -0.372 1.832 1.00 0.00 O ATOM 240 CB ASP A 18 8.284 0.894 -0.685 1.00 0.00 C ATOM 241 CG ASP A 18 9.244 1.281 0.434 1.00 0.00 C ATOM 242 OD1 ASP A 18 9.890 0.383 1.003 1.00 0.00 O ATOM 243 OD2 ASP A 18 9.454 2.493 0.661 1.00 0.00 O ATOM 0 H ASP A 18 5.153 1.516 -1.162 1.00 0.00 H new ATOM 0 HA ASP A 18 6.565 -0.233 -1.014 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.702 0.028 -1.199 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.263 1.712 -1.405 1.00 0.00 H new ATOM 248 N ARG A 19 5.323 -0.310 1.347 1.00 0.00 N ATOM 249 CA ARG A 19 4.902 -1.022 2.543 1.00 0.00 C ATOM 250 C ARG A 19 4.981 -2.526 2.290 1.00 0.00 C ATOM 251 O ARG A 19 5.730 -2.960 1.420 1.00 0.00 O ATOM 252 CB ARG A 19 3.483 -0.604 2.925 1.00 0.00 C ATOM 253 CG ARG A 19 3.444 0.561 3.895 1.00 0.00 C ATOM 254 CD ARG A 19 2.351 1.556 3.539 1.00 0.00 C ATOM 255 NE ARG A 19 1.027 1.097 3.960 1.00 0.00 N ATOM 256 CZ ARG A 19 0.662 0.938 5.238 1.00 0.00 C ATOM 257 NH1 ARG A 19 1.472 1.325 6.217 1.00 0.00 N ATOM 258 NH2 ARG A 19 -0.527 0.432 5.536 1.00 0.00 N ATOM 0 H ARG A 19 4.554 -0.037 0.735 1.00 0.00 H new ATOM 0 HA ARG A 19 5.563 -0.773 3.373 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.935 -0.335 2.022 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.967 -1.456 3.369 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.280 0.187 4.906 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.410 1.066 3.895 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.568 2.515 4.010 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.350 1.722 2.462 1.00 0.00 H new ATOM 0 HE ARG A 19 0.341 0.885 3.236 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.375 1.745 5.996 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.191 1.203 7.190 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.168 0.162 4.790 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.801 0.313 6.511 1.00 0.00 H new ATOM 272 N SER A 20 4.207 -3.328 3.007 1.00 0.00 N ATOM 273 CA SER A 20 4.237 -4.766 2.783 1.00 0.00 C ATOM 274 C SER A 20 2.930 -5.440 3.168 1.00 0.00 C ATOM 275 O SER A 20 2.472 -5.342 4.309 1.00 0.00 O ATOM 276 CB SER A 20 5.386 -5.403 3.555 1.00 0.00 C ATOM 277 OG SER A 20 5.898 -4.525 4.549 1.00 0.00 O ATOM 0 H SER A 20 3.563 -3.016 3.734 1.00 0.00 H new ATOM 0 HA SER A 20 4.385 -4.914 1.713 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.043 -6.325 4.025 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.183 -5.675 2.863 1.00 0.00 H new ATOM 0 HG SER A 20 6.632 -4.964 5.027 1.00 0.00 H new ATOM 283 N PHE A 21 2.352 -6.146 2.209 1.00 0.00 N ATOM 284 CA PHE A 21 1.111 -6.870 2.419 1.00 0.00 C ATOM 285 C PHE A 21 1.201 -8.244 1.769 1.00 0.00 C ATOM 286 O PHE A 21 1.649 -8.372 0.630 1.00 0.00 O ATOM 287 CB PHE A 21 -0.077 -6.088 1.842 1.00 0.00 C ATOM 288 CG PHE A 21 -0.073 -4.631 2.209 1.00 0.00 C ATOM 289 CD1 PHE A 21 0.688 -3.723 1.490 1.00 0.00 C ATOM 290 CD2 PHE A 21 -0.820 -4.174 3.281 1.00 0.00 C ATOM 291 CE1 PHE A 21 0.710 -2.391 1.836 1.00 0.00 C ATOM 292 CE2 PHE A 21 -0.806 -2.839 3.630 1.00 0.00 C ATOM 293 CZ PHE A 21 -0.038 -1.948 2.907 1.00 0.00 C ATOM 0 H PHE A 21 2.730 -6.232 1.266 1.00 0.00 H new ATOM 0 HA PHE A 21 0.953 -6.990 3.491 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.069 -6.181 0.756 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -1.004 -6.540 2.194 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.271 -4.065 0.648 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.420 -4.869 3.850 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.311 -1.695 1.270 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.394 -2.492 4.467 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.023 -0.903 3.180 1.00 0.00 H new ATOM 303 N SER A 22 0.824 -9.274 2.508 1.00 0.00 N ATOM 304 CA SER A 22 0.866 -10.631 1.995 1.00 0.00 C ATOM 305 C SER A 22 -0.281 -10.851 1.016 1.00 0.00 C ATOM 306 O SER A 22 -0.221 -11.725 0.153 1.00 0.00 O ATOM 307 CB SER A 22 0.777 -11.624 3.154 1.00 0.00 C ATOM 308 OG SER A 22 0.174 -11.021 4.291 1.00 0.00 O ATOM 0 H SER A 22 0.485 -9.195 3.467 1.00 0.00 H new ATOM 0 HA SER A 22 1.807 -10.789 1.469 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.197 -12.495 2.849 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.775 -11.979 3.412 1.00 0.00 H new ATOM 0 HG SER A 22 0.125 -11.674 5.020 1.00 0.00 H new ATOM 314 N ARG A 23 -1.320 -10.036 1.155 1.00 0.00 N ATOM 315 CA ARG A 23 -2.486 -10.112 0.286 1.00 0.00 C ATOM 316 C ARG A 23 -2.640 -8.838 -0.521 1.00 0.00 C ATOM 317 O ARG A 23 -2.593 -7.733 0.024 1.00 0.00 O ATOM 318 CB ARG A 23 -3.759 -10.341 1.100 1.00 0.00 C ATOM 319 CG ARG A 23 -3.539 -11.083 2.404 1.00 0.00 C ATOM 320 CD ARG A 23 -4.718 -10.899 3.339 1.00 0.00 C ATOM 321 NE ARG A 23 -5.936 -11.497 2.803 1.00 0.00 N ATOM 322 CZ ARG A 23 -6.318 -12.751 3.052 1.00 0.00 C ATOM 323 NH1 ARG A 23 -5.575 -13.523 3.838 1.00 0.00 N ATOM 324 NH2 ARG A 23 -7.442 -13.227 2.534 1.00 0.00 N ATOM 0 H ARG A 23 -1.377 -9.309 1.868 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.334 -10.953 -0.390 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.216 -9.376 1.317 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.470 -10.901 0.492 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.392 -12.144 2.203 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.630 -10.721 2.884 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.488 -11.348 4.305 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.882 -9.835 3.512 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.530 -10.924 2.204 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.716 -13.156 4.248 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.863 -14.482 4.031 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.021 -12.633 1.940 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.727 -14.187 2.729 1.00 0.00 H new ATOM 338 N SER A 24 -2.958 -9.006 -1.795 1.00 0.00 N ATOM 339 CA SER A 24 -3.258 -7.882 -2.664 1.00 0.00 C ATOM 340 C SER A 24 -4.539 -7.189 -2.198 1.00 0.00 C ATOM 341 O SER A 24 -4.725 -5.985 -2.397 1.00 0.00 O ATOM 342 CB SER A 24 -3.404 -8.369 -4.104 1.00 0.00 C ATOM 343 OG SER A 24 -2.528 -7.673 -4.976 1.00 0.00 O ATOM 0 H SER A 24 -3.015 -9.917 -2.251 1.00 0.00 H new ATOM 0 HA SER A 24 -2.441 -7.162 -2.619 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.194 -9.438 -4.152 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.434 -8.231 -4.434 1.00 0.00 H new ATOM 0 HG SER A 24 -1.625 -8.046 -4.898 1.00 0.00 H new ATOM 349 N ASP A 25 -5.389 -7.952 -1.519 1.00 0.00 N ATOM 350 CA ASP A 25 -6.616 -7.429 -0.952 1.00 0.00 C ATOM 351 C ASP A 25 -6.310 -6.443 0.172 1.00 0.00 C ATOM 352 O ASP A 25 -6.930 -5.382 0.271 1.00 0.00 O ATOM 353 CB ASP A 25 -7.462 -8.600 -0.448 1.00 0.00 C ATOM 354 CG ASP A 25 -7.907 -8.468 0.998 1.00 0.00 C ATOM 355 OD1 ASP A 25 -8.877 -7.728 1.268 1.00 0.00 O ATOM 356 OD2 ASP A 25 -7.307 -9.137 1.866 1.00 0.00 O ATOM 0 H ASP A 25 -5.243 -8.947 -1.349 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.175 -6.886 -1.715 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.344 -8.695 -1.081 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.890 -9.521 -0.558 1.00 0.00 H new ATOM 361 N HIS A 26 -5.299 -6.761 0.973 1.00 0.00 N ATOM 362 CA HIS A 26 -4.882 -5.882 2.059 1.00 0.00 C ATOM 363 C HIS A 26 -4.159 -4.662 1.514 1.00 0.00 C ATOM 364 O HIS A 26 -4.328 -3.553 2.022 1.00 0.00 O ATOM 365 CB HIS A 26 -3.991 -6.625 3.049 1.00 0.00 C ATOM 366 CG HIS A 26 -4.730 -7.071 4.270 1.00 0.00 C ATOM 367 ND1 HIS A 26 -4.225 -6.966 5.544 1.00 0.00 N ATOM 368 CD2 HIS A 26 -5.961 -7.610 4.398 1.00 0.00 C ATOM 369 CE1 HIS A 26 -5.115 -7.415 6.406 1.00 0.00 C ATOM 370 NE2 HIS A 26 -6.183 -7.813 5.736 1.00 0.00 N ATOM 0 H HIS A 26 -4.754 -7.619 0.891 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.777 -5.550 2.585 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.554 -7.494 2.557 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -3.166 -5.978 3.345 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.645 -7.839 3.594 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.993 -7.452 7.478 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -7.031 -8.206 6.146 1.00 0.00 H new ATOM 379 N LEU A 27 -3.454 -4.857 0.404 1.00 0.00 N ATOM 380 CA LEU A 27 -2.821 -3.759 -0.313 1.00 0.00 C ATOM 381 C LEU A 27 -3.860 -2.700 -0.656 1.00 0.00 C ATOM 382 O LEU A 27 -3.726 -1.530 -0.288 1.00 0.00 O ATOM 383 CB LEU A 27 -2.191 -4.272 -1.611 1.00 0.00 C ATOM 384 CG LEU A 27 -1.226 -3.313 -2.318 1.00 0.00 C ATOM 385 CD1 LEU A 27 -0.717 -2.233 -1.377 1.00 0.00 C ATOM 386 CD2 LEU A 27 -0.069 -4.075 -2.927 1.00 0.00 C ATOM 0 H LEU A 27 -3.307 -5.773 -0.020 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.048 -3.328 0.323 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.656 -5.196 -1.391 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.993 -4.525 -2.305 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.780 -2.820 -3.117 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.036 -1.573 -1.915 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.559 -1.654 -0.998 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.190 -2.696 -0.543 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.605 -3.377 -3.424 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.471 -4.604 -2.142 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.449 -4.793 -3.654 1.00 0.00 H new ATOM 398 N ALA A 28 -4.886 -3.129 -1.381 1.00 0.00 N ATOM 399 CA ALA A 28 -5.955 -2.243 -1.820 1.00 0.00 C ATOM 400 C ALA A 28 -6.599 -1.505 -0.645 1.00 0.00 C ATOM 401 O ALA A 28 -6.943 -0.331 -0.763 1.00 0.00 O ATOM 402 CB ALA A 28 -7.003 -3.031 -2.589 1.00 0.00 C ATOM 0 H ALA A 28 -5.000 -4.098 -1.680 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.516 -1.492 -2.477 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.798 -2.359 -2.913 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.542 -3.495 -3.461 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.421 -3.805 -1.945 1.00 0.00 H new ATOM 408 N LEU A 29 -6.748 -2.191 0.485 1.00 0.00 N ATOM 409 CA LEU A 29 -7.350 -1.591 1.674 1.00 0.00 C ATOM 410 C LEU A 29 -6.586 -0.339 2.108 1.00 0.00 C ATOM 411 O LEU A 29 -7.190 0.690 2.420 1.00 0.00 O ATOM 412 CB LEU A 29 -7.394 -2.596 2.820 1.00 0.00 C ATOM 413 CG LEU A 29 -8.469 -3.673 2.698 1.00 0.00 C ATOM 414 CD1 LEU A 29 -8.108 -4.882 3.544 1.00 0.00 C ATOM 415 CD2 LEU A 29 -9.827 -3.122 3.106 1.00 0.00 C ATOM 0 H LEU A 29 -6.461 -3.162 0.603 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.369 -1.301 1.418 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.421 -3.083 2.893 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.550 -2.053 3.752 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.526 -3.986 1.655 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.885 -5.640 3.445 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.156 -5.292 3.206 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.023 -4.583 4.589 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.580 -3.904 3.012 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -9.785 -2.780 4.140 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.090 -2.286 2.458 1.00 0.00 H new ATOM 427 N HIS A 30 -5.262 -0.413 2.052 1.00 0.00 N ATOM 428 CA HIS A 30 -4.420 0.736 2.354 1.00 0.00 C ATOM 429 C HIS A 30 -4.443 1.728 1.192 1.00 0.00 C ATOM 430 O HIS A 30 -4.407 2.942 1.391 1.00 0.00 O ATOM 431 CB HIS A 30 -2.971 0.292 2.644 1.00 0.00 C ATOM 432 CG HIS A 30 -1.944 1.350 2.357 1.00 0.00 C ATOM 433 ND1 HIS A 30 -1.733 2.446 3.158 1.00 0.00 N ATOM 434 CD2 HIS A 30 -1.101 1.492 1.300 1.00 0.00 C ATOM 435 CE1 HIS A 30 -0.801 3.210 2.574 1.00 0.00 C ATOM 436 NE2 HIS A 30 -0.381 2.675 1.443 1.00 0.00 N ATOM 0 H HIS A 30 -4.749 -1.258 1.800 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.815 1.224 3.245 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.894 -0.002 3.691 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.745 -0.592 2.047 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.203 2.643 4.041 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.005 0.797 0.479 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.439 4.144 2.977 1.00 0.00 H new ATOM 444 N ARG A 31 -4.424 1.197 -0.024 1.00 0.00 N ATOM 445 CA ARG A 31 -4.306 2.025 -1.215 1.00 0.00 C ATOM 446 C ARG A 31 -5.577 2.824 -1.481 1.00 0.00 C ATOM 447 O ARG A 31 -5.608 3.664 -2.378 1.00 0.00 O ATOM 448 CB ARG A 31 -3.958 1.168 -2.426 1.00 0.00 C ATOM 449 CG ARG A 31 -2.518 0.680 -2.422 1.00 0.00 C ATOM 450 CD ARG A 31 -2.008 0.412 -3.828 1.00 0.00 C ATOM 451 NE ARG A 31 -1.787 1.646 -4.579 1.00 0.00 N ATOM 452 CZ ARG A 31 -2.525 2.025 -5.625 1.00 0.00 C ATOM 453 NH1 ARG A 31 -3.565 1.300 -6.006 1.00 0.00 N ATOM 454 NH2 ARG A 31 -2.225 3.135 -6.281 1.00 0.00 N ATOM 0 H ARG A 31 -4.489 0.196 -0.210 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.501 2.738 -1.038 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.626 0.307 -2.458 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.137 1.744 -3.334 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.883 1.425 -1.941 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.445 -0.232 -1.829 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.076 -0.150 -3.774 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.726 -0.212 -4.360 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.023 2.255 -4.286 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.805 0.448 -5.500 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.126 1.594 -6.806 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.429 3.702 -5.987 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.790 3.424 -7.080 1.00 0.00 H new ATOM 468 N LYS A 32 -6.581 2.639 -0.634 1.00 0.00 N ATOM 469 CA LYS A 32 -7.807 3.422 -0.716 1.00 0.00 C ATOM 470 C LYS A 32 -7.501 4.896 -0.491 1.00 0.00 C ATOM 471 O LYS A 32 -8.117 5.772 -1.094 1.00 0.00 O ATOM 472 CB LYS A 32 -8.822 2.937 0.322 1.00 0.00 C ATOM 473 CG LYS A 32 -10.010 2.202 -0.280 1.00 0.00 C ATOM 474 CD LYS A 32 -9.564 1.131 -1.261 1.00 0.00 C ATOM 475 CE LYS A 32 -10.324 -0.167 -1.055 1.00 0.00 C ATOM 476 NZ LYS A 32 -11.211 -0.476 -2.204 1.00 0.00 N ATOM 0 H LYS A 32 -6.570 1.952 0.120 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.235 3.293 -1.710 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.318 2.277 1.029 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.186 3.794 0.889 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.598 1.745 0.516 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.660 2.914 -0.788 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.716 1.485 -2.281 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.496 0.950 -1.143 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.616 -0.984 -0.913 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.919 -0.099 -0.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.712 -1.369 -2.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.903 0.291 -2.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.640 -0.566 -3.069 1.00 0.00 H new ATOM 490 N ARG A 33 -6.477 5.157 0.314 1.00 0.00 N ATOM 491 CA ARG A 33 -6.039 6.517 0.583 1.00 0.00 C ATOM 492 C ARG A 33 -5.365 7.128 -0.636 1.00 0.00 C ATOM 493 O ARG A 33 -5.279 8.351 -0.766 1.00 0.00 O ATOM 494 CB ARG A 33 -5.079 6.537 1.774 1.00 0.00 C ATOM 495 CG ARG A 33 -5.696 7.089 3.045 1.00 0.00 C ATOM 496 CD ARG A 33 -6.389 8.417 2.798 1.00 0.00 C ATOM 497 NE ARG A 33 -7.844 8.288 2.834 1.00 0.00 N ATOM 498 CZ ARG A 33 -8.683 9.272 2.528 1.00 0.00 C ATOM 499 NH1 ARG A 33 -8.219 10.411 2.029 1.00 0.00 N ATOM 500 NH2 ARG A 33 -9.991 9.106 2.693 1.00 0.00 N ATOM 0 H ARG A 33 -5.934 4.439 0.793 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.920 7.113 0.821 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.727 5.523 1.962 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.205 7.135 1.515 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.414 6.372 3.443 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.921 7.217 3.801 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.070 9.138 3.550 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.083 8.811 1.829 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.239 7.389 3.110 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.217 10.532 1.880 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.864 11.165 1.795 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -10.351 8.223 3.055 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.635 9.862 2.458 1.00 0.00 H new ATOM 514 N HIS A 34 -4.951 6.275 -1.558 1.00 0.00 N ATOM 515 CA HIS A 34 -4.340 6.728 -2.797 1.00 0.00 C ATOM 516 C HIS A 34 -5.396 6.821 -3.889 1.00 0.00 C ATOM 517 O HIS A 34 -5.109 7.221 -5.017 1.00 0.00 O ATOM 518 CB HIS A 34 -3.218 5.776 -3.231 1.00 0.00 C ATOM 519 CG HIS A 34 -2.115 5.631 -2.224 1.00 0.00 C ATOM 520 ND1 HIS A 34 -1.272 6.652 -1.852 1.00 0.00 N ATOM 521 CD2 HIS A 34 -1.726 4.547 -1.504 1.00 0.00 C ATOM 522 CE1 HIS A 34 -0.418 6.167 -0.939 1.00 0.00 C ATOM 523 NE2 HIS A 34 -0.649 4.888 -0.692 1.00 0.00 N ATOM 0 H HIS A 34 -5.027 5.262 -1.472 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.907 7.714 -2.629 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -3.646 4.793 -3.429 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -2.794 6.134 -4.169 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.183 3.570 -1.554 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.360 6.747 -0.465 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -0.145 4.282 -0.045 1.00 0.00 H new