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 -156:sc= 2.19 USER MOD Set 1.2: A 17 CYS SG : rot 134:sc= 0.634 USER MOD Set 1.3: A 30 HIS : no HE2:sc= -0.409 K(o=0.6,f=-1.5) USER MOD Set 1.4: A 34 HIS : no HD1:sc= -1.82! K(o=0.6!,f=-0.63) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.525 X(o=-0.53,f=-0.17) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0293 USER MOD Single : A 24 SER OG : rot 180:sc= 0.112 USER MOD Single : A 26 HIS : no HD1:sc= -0.698 K(o=-0.7,f=0.17) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 10 7.427 -8.615 0.912 1.00 0.00 N ATOM 118 CA LYS A 10 6.087 -9.173 0.704 1.00 0.00 C ATOM 119 C LYS A 10 5.646 -9.067 -0.763 1.00 0.00 C ATOM 120 O LYS A 10 6.103 -8.200 -1.505 1.00 0.00 O ATOM 121 CB LYS A 10 5.071 -8.505 1.632 1.00 0.00 C ATOM 122 CG LYS A 10 4.793 -9.309 2.894 1.00 0.00 C ATOM 123 CD LYS A 10 4.934 -8.455 4.142 1.00 0.00 C ATOM 124 CE LYS A 10 5.547 -9.232 5.296 1.00 0.00 C ATOM 125 NZ LYS A 10 5.631 -8.410 6.531 1.00 0.00 N ATOM 0 HA LYS A 10 6.132 -10.234 0.952 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.438 -7.518 1.912 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.137 -8.356 1.090 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.786 -9.724 2.848 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.482 -10.152 2.949 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.554 -7.587 3.919 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.954 -8.080 4.437 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.950 -10.123 5.492 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.544 -9.571 5.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.054 -8.974 7.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.221 -7.573 6.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.677 -8.107 6.812 1.00 0.00 H new ATOM 139 N PRO A 11 4.856 -10.040 -1.239 1.00 0.00 N ATOM 140 CA PRO A 11 4.446 -10.115 -2.647 1.00 0.00 C ATOM 141 C PRO A 11 3.633 -8.904 -3.097 1.00 0.00 C ATOM 142 O PRO A 11 3.512 -8.636 -4.293 1.00 0.00 O ATOM 143 CB PRO A 11 3.589 -11.387 -2.710 1.00 0.00 C ATOM 144 CG PRO A 11 3.212 -11.669 -1.299 1.00 0.00 C ATOM 145 CD PRO A 11 4.366 -11.195 -0.470 1.00 0.00 C ATOM 0 HA PRO A 11 5.311 -10.132 -3.311 1.00 0.00 H new ATOM 0 HB2 PRO A 11 2.706 -11.238 -3.332 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.147 -12.217 -3.143 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.294 -11.148 -1.027 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.031 -12.733 -1.147 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.054 -10.911 0.535 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.131 -11.964 -0.361 1.00 0.00 H new ATOM 153 N PHE A 12 3.050 -8.192 -2.143 1.00 0.00 N ATOM 154 CA PHE A 12 2.226 -7.037 -2.456 1.00 0.00 C ATOM 155 C PHE A 12 2.628 -5.835 -1.618 1.00 0.00 C ATOM 156 O PHE A 12 2.091 -5.607 -0.538 1.00 0.00 O ATOM 157 CB PHE A 12 0.750 -7.365 -2.232 1.00 0.00 C ATOM 158 CG PHE A 12 0.239 -8.438 -3.149 1.00 0.00 C ATOM 159 CD1 PHE A 12 0.051 -8.185 -4.499 1.00 0.00 C ATOM 160 CD2 PHE A 12 -0.046 -9.700 -2.661 1.00 0.00 C ATOM 161 CE1 PHE A 12 -0.413 -9.176 -5.343 1.00 0.00 C ATOM 162 CE2 PHE A 12 -0.510 -10.693 -3.499 1.00 0.00 C ATOM 163 CZ PHE A 12 -0.694 -10.432 -4.842 1.00 0.00 C ATOM 0 H PHE A 12 3.133 -8.395 -1.147 1.00 0.00 H new ATOM 0 HA PHE A 12 2.380 -6.786 -3.505 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.607 -7.680 -1.198 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.158 -6.461 -2.374 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.269 -7.204 -4.895 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.096 -9.911 -1.611 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.556 -8.969 -6.393 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.729 -11.674 -3.104 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.057 -11.208 -5.499 1.00 0.00 H new ATOM 173 N GLN A 13 3.565 -5.061 -2.128 1.00 0.00 N ATOM 174 CA GLN A 13 4.006 -3.853 -1.464 1.00 0.00 C ATOM 175 C GLN A 13 3.364 -2.635 -2.123 1.00 0.00 C ATOM 176 O GLN A 13 3.036 -2.671 -3.312 1.00 0.00 O ATOM 177 CB GLN A 13 5.527 -3.774 -1.545 1.00 0.00 C ATOM 178 CG GLN A 13 6.041 -3.402 -2.920 1.00 0.00 C ATOM 179 CD GLN A 13 7.078 -4.376 -3.452 1.00 0.00 C ATOM 180 OE1 GLN A 13 8.058 -3.970 -4.077 1.00 0.00 O ATOM 181 NE2 GLN A 13 6.881 -5.666 -3.210 1.00 0.00 N ATOM 0 H GLN A 13 4.040 -5.251 -3.011 1.00 0.00 H new ATOM 0 HA GLN A 13 3.704 -3.870 -0.417 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.884 -3.040 -0.822 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.949 -4.737 -1.257 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.203 -3.358 -3.615 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.476 -2.403 -2.881 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.058 -5.967 -2.689 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.553 -6.356 -3.545 1.00 0.00 H new ATOM 190 N CYS A 14 3.183 -1.556 -1.366 1.00 0.00 N ATOM 191 CA CYS A 14 2.609 -0.344 -1.929 1.00 0.00 C ATOM 192 C CYS A 14 3.583 0.278 -2.918 1.00 0.00 C ATOM 193 O CYS A 14 4.743 0.516 -2.584 1.00 0.00 O ATOM 194 CB CYS A 14 2.249 0.691 -0.851 1.00 0.00 C ATOM 195 SG CYS A 14 1.670 2.270 -1.567 1.00 0.00 S ATOM 0 H CYS A 14 3.422 -1.498 -0.376 1.00 0.00 H new ATOM 0 HA CYS A 14 1.686 -0.631 -2.434 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.473 0.282 -0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.121 0.877 -0.224 1.00 0.00 H new ATOM 0 HG CYS A 14 1.872 3.232 -0.716 1.00 0.00 H new ATOM 200 N PRO A 15 3.123 0.576 -4.137 1.00 0.00 N ATOM 201 CA PRO A 15 3.963 1.192 -5.158 1.00 0.00 C ATOM 202 C PRO A 15 4.145 2.693 -4.937 1.00 0.00 C ATOM 203 O PRO A 15 4.804 3.377 -5.725 1.00 0.00 O ATOM 204 CB PRO A 15 3.195 0.923 -6.449 1.00 0.00 C ATOM 205 CG PRO A 15 1.764 0.848 -6.033 1.00 0.00 C ATOM 206 CD PRO A 15 1.753 0.322 -4.619 1.00 0.00 C ATOM 0 HA PRO A 15 4.975 0.787 -5.157 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.354 1.719 -7.177 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.520 -0.006 -6.916 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.294 1.830 -6.085 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.202 0.190 -6.696 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.012 0.836 -4.007 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.509 -0.740 -4.589 1.00 0.00 H new ATOM 214 N ASP A 16 3.569 3.204 -3.858 1.00 0.00 N ATOM 215 CA ASP A 16 3.707 4.613 -3.527 1.00 0.00 C ATOM 216 C ASP A 16 4.515 4.800 -2.251 1.00 0.00 C ATOM 217 O ASP A 16 5.347 5.703 -2.159 1.00 0.00 O ATOM 218 CB ASP A 16 2.338 5.270 -3.370 1.00 0.00 C ATOM 219 CG ASP A 16 2.432 6.780 -3.350 1.00 0.00 C ATOM 220 OD1 ASP A 16 2.725 7.372 -4.408 1.00 0.00 O ATOM 221 OD2 ASP A 16 2.214 7.382 -2.278 1.00 0.00 O ATOM 0 H ASP A 16 3.005 2.666 -3.200 1.00 0.00 H new ATOM 0 HA ASP A 16 4.238 5.092 -4.349 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.690 4.958 -4.189 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.874 4.924 -2.447 1.00 0.00 H new ATOM 226 N CYS A 17 4.251 3.958 -1.264 1.00 0.00 N ATOM 227 CA CYS A 17 4.909 4.066 0.035 1.00 0.00 C ATOM 228 C CYS A 17 6.039 3.055 0.183 1.00 0.00 C ATOM 229 O CYS A 17 6.961 3.266 0.977 1.00 0.00 O ATOM 230 CB CYS A 17 3.903 3.865 1.167 1.00 0.00 C ATOM 231 SG CYS A 17 2.418 4.908 1.043 1.00 0.00 S ATOM 0 H CYS A 17 3.584 3.189 -1.335 1.00 0.00 H new ATOM 0 HA CYS A 17 5.333 5.068 0.094 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.597 2.819 1.184 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.397 4.068 2.117 1.00 0.00 H new ATOM 0 HG CYS A 17 1.359 4.182 1.250 1.00 0.00 H new ATOM 236 N ASP A 18 5.857 1.899 -0.447 1.00 0.00 N ATOM 237 CA ASP A 18 6.750 0.750 -0.291 1.00 0.00 C ATOM 238 C ASP A 18 6.453 0.047 1.020 1.00 0.00 C ATOM 239 O ASP A 18 7.357 -0.309 1.780 1.00 0.00 O ATOM 240 CB ASP A 18 8.231 1.137 -0.369 1.00 0.00 C ATOM 241 CG ASP A 18 8.898 0.622 -1.625 1.00 0.00 C ATOM 242 OD1 ASP A 18 9.031 -0.609 -1.776 1.00 0.00 O ATOM 243 OD2 ASP A 18 9.291 1.450 -2.474 1.00 0.00 O ATOM 0 H ASP A 18 5.080 1.729 -1.086 1.00 0.00 H new ATOM 0 HA ASP A 18 6.561 0.073 -1.124 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.322 2.223 -0.332 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.753 0.743 0.503 1.00 0.00 H new ATOM 248 N ARG A 19 5.169 -0.202 1.243 1.00 0.00 N ATOM 249 CA ARG A 19 4.719 -0.962 2.401 1.00 0.00 C ATOM 250 C ARG A 19 4.948 -2.447 2.141 1.00 0.00 C ATOM 251 O ARG A 19 5.777 -2.810 1.309 1.00 0.00 O ATOM 252 CB ARG A 19 3.239 -0.687 2.680 1.00 0.00 C ATOM 253 CG ARG A 19 2.881 0.791 2.691 1.00 0.00 C ATOM 254 CD ARG A 19 2.260 1.205 4.013 1.00 0.00 C ATOM 255 NE ARG A 19 0.853 0.811 4.110 1.00 0.00 N ATOM 256 CZ ARG A 19 0.257 0.483 5.264 1.00 0.00 C ATOM 257 NH1 ARG A 19 0.915 0.588 6.412 1.00 0.00 N ATOM 258 NH2 ARG A 19 -1.012 0.096 5.275 1.00 0.00 N ATOM 0 H ARG A 19 4.416 0.114 0.632 1.00 0.00 H new ATOM 0 HA ARG A 19 5.288 -0.657 3.279 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.637 -1.192 1.925 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.973 -1.123 3.643 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.777 1.384 2.507 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.186 1.004 1.879 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.819 0.754 4.832 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.342 2.286 4.128 1.00 0.00 H new ATOM 0 HE ARG A 19 0.298 0.785 3.255 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.879 0.920 6.419 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.456 0.337 7.288 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.538 0.047 4.402 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.462 -0.153 6.156 1.00 0.00 H new ATOM 272 N SER A 20 4.195 -3.313 2.802 1.00 0.00 N ATOM 273 CA SER A 20 4.331 -4.739 2.552 1.00 0.00 C ATOM 274 C SER A 20 3.123 -5.527 3.045 1.00 0.00 C ATOM 275 O SER A 20 2.783 -5.501 4.231 1.00 0.00 O ATOM 276 CB SER A 20 5.603 -5.269 3.203 1.00 0.00 C ATOM 277 OG SER A 20 5.973 -4.476 4.322 1.00 0.00 O ATOM 0 H SER A 20 3.497 -3.061 3.502 1.00 0.00 H new ATOM 0 HA SER A 20 4.391 -4.875 1.472 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.451 -6.301 3.519 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.413 -5.275 2.474 1.00 0.00 H new ATOM 0 HG SER A 20 6.791 -4.838 4.723 1.00 0.00 H new ATOM 283 N PHE A 21 2.485 -6.221 2.118 1.00 0.00 N ATOM 284 CA PHE A 21 1.322 -7.045 2.412 1.00 0.00 C ATOM 285 C PHE A 21 1.446 -8.384 1.687 1.00 0.00 C ATOM 286 O PHE A 21 2.053 -8.468 0.618 1.00 0.00 O ATOM 287 CB PHE A 21 0.026 -6.342 1.973 1.00 0.00 C ATOM 288 CG PHE A 21 -0.059 -4.890 2.359 1.00 0.00 C ATOM 289 CD1 PHE A 21 0.580 -3.920 1.601 1.00 0.00 C ATOM 290 CD2 PHE A 21 -0.792 -4.494 3.466 1.00 0.00 C ATOM 291 CE1 PHE A 21 0.492 -2.587 1.942 1.00 0.00 C ATOM 292 CE2 PHE A 21 -0.880 -3.160 3.812 1.00 0.00 C ATOM 293 CZ PHE A 21 -0.237 -2.207 3.050 1.00 0.00 C ATOM 0 H PHE A 21 2.759 -6.230 1.136 1.00 0.00 H new ATOM 0 HA PHE A 21 1.280 -7.209 3.489 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.067 -6.423 0.890 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.823 -6.870 2.406 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.153 -4.212 0.734 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.300 -5.236 4.064 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.993 -1.841 1.343 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.452 -2.863 4.679 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.304 -1.164 3.321 1.00 0.00 H new ATOM 303 N SER A 22 0.872 -9.423 2.265 1.00 0.00 N ATOM 304 CA SER A 22 0.888 -10.739 1.658 1.00 0.00 C ATOM 305 C SER A 22 -0.371 -10.945 0.819 1.00 0.00 C ATOM 306 O SER A 22 -0.441 -11.847 -0.021 1.00 0.00 O ATOM 307 CB SER A 22 0.979 -11.794 2.754 1.00 0.00 C ATOM 308 OG SER A 22 1.251 -11.191 4.012 1.00 0.00 O ATOM 0 H SER A 22 0.386 -9.379 3.161 1.00 0.00 H new ATOM 0 HA SER A 22 1.753 -10.829 1.002 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.044 -12.352 2.807 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.764 -12.510 2.511 1.00 0.00 H new ATOM 0 HG SER A 22 1.304 -11.884 4.703 1.00 0.00 H new ATOM 314 N ARG A 23 -1.353 -10.077 1.040 1.00 0.00 N ATOM 315 CA ARG A 23 -2.603 -10.103 0.293 1.00 0.00 C ATOM 316 C ARG A 23 -2.751 -8.848 -0.525 1.00 0.00 C ATOM 317 O ARG A 23 -2.573 -7.734 -0.026 1.00 0.00 O ATOM 318 CB ARG A 23 -3.802 -10.231 1.235 1.00 0.00 C ATOM 319 CG ARG A 23 -3.825 -11.512 2.047 1.00 0.00 C ATOM 320 CD ARG A 23 -5.193 -12.164 1.991 1.00 0.00 C ATOM 321 NE ARG A 23 -6.255 -11.267 2.450 1.00 0.00 N ATOM 322 CZ ARG A 23 -7.325 -11.661 3.136 1.00 0.00 C ATOM 323 NH1 ARG A 23 -7.472 -12.938 3.476 1.00 0.00 N ATOM 324 NH2 ARG A 23 -8.245 -10.772 3.483 1.00 0.00 N ATOM 0 H ARG A 23 -1.304 -9.338 1.741 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.576 -10.970 -0.367 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.804 -9.382 1.918 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.718 -10.170 0.648 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.073 -12.203 1.666 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.563 -11.296 3.083 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.402 -12.478 0.968 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.190 -13.064 2.606 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.169 -10.275 2.229 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.763 -13.621 3.211 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.294 -13.234 4.002 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.131 -9.792 3.224 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.067 -11.068 4.009 1.00 0.00 H new ATOM 338 N SER A 24 -3.165 -9.040 -1.758 1.00 0.00 N ATOM 339 CA SER A 24 -3.445 -7.943 -2.649 1.00 0.00 C ATOM 340 C SER A 24 -4.631 -7.142 -2.121 1.00 0.00 C ATOM 341 O SER A 24 -4.685 -5.918 -2.251 1.00 0.00 O ATOM 342 CB SER A 24 -3.742 -8.506 -4.028 1.00 0.00 C ATOM 343 OG SER A 24 -4.170 -9.857 -3.945 1.00 0.00 O ATOM 0 H SER A 24 -3.316 -9.962 -2.168 1.00 0.00 H new ATOM 0 HA SER A 24 -2.587 -7.274 -2.711 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.513 -7.906 -4.511 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.850 -8.441 -4.651 1.00 0.00 H new ATOM 0 HG SER A 24 -4.357 -10.197 -4.845 1.00 0.00 H new ATOM 349 N ASP A 25 -5.526 -7.844 -1.431 1.00 0.00 N ATOM 350 CA ASP A 25 -6.669 -7.231 -0.783 1.00 0.00 C ATOM 351 C ASP A 25 -6.219 -6.235 0.283 1.00 0.00 C ATOM 352 O ASP A 25 -6.746 -5.126 0.365 1.00 0.00 O ATOM 353 CB ASP A 25 -7.545 -8.333 -0.178 1.00 0.00 C ATOM 354 CG ASP A 25 -7.799 -8.184 1.313 1.00 0.00 C ATOM 355 OD1 ASP A 25 -6.956 -8.649 2.107 1.00 0.00 O ATOM 356 OD2 ASP A 25 -8.854 -7.637 1.693 1.00 0.00 O ATOM 0 H ASP A 25 -5.474 -8.855 -1.309 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.251 -6.674 -1.518 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.503 -8.346 -0.698 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.071 -9.298 -0.359 1.00 0.00 H new ATOM 361 N HIS A 26 -5.205 -6.620 1.056 1.00 0.00 N ATOM 362 CA HIS A 26 -4.668 -5.763 2.108 1.00 0.00 C ATOM 363 C HIS A 26 -3.979 -4.547 1.505 1.00 0.00 C ATOM 364 O HIS A 26 -4.154 -3.427 1.987 1.00 0.00 O ATOM 365 CB HIS A 26 -3.696 -6.540 2.993 1.00 0.00 C ATOM 366 CG HIS A 26 -4.317 -7.041 4.262 1.00 0.00 C ATOM 367 ND1 HIS A 26 -3.625 -7.164 5.449 1.00 0.00 N ATOM 368 CD2 HIS A 26 -5.577 -7.458 4.521 1.00 0.00 C ATOM 369 CE1 HIS A 26 -4.436 -7.630 6.381 1.00 0.00 C ATOM 370 NE2 HIS A 26 -5.624 -7.816 5.842 1.00 0.00 N ATOM 0 H HIS A 26 -4.738 -7.523 0.972 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.498 -5.421 2.726 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.302 -7.387 2.431 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.849 -5.899 3.240 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.395 -7.501 3.817 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.171 -7.825 7.410 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.447 -8.170 6.330 1.00 0.00 H new ATOM 379 N LEU A 27 -3.289 -4.766 0.387 1.00 0.00 N ATOM 380 CA LEU A 27 -2.689 -3.676 -0.375 1.00 0.00 C ATOM 381 C LEU A 27 -3.760 -2.654 -0.737 1.00 0.00 C ATOM 382 O LEU A 27 -3.662 -1.477 -0.388 1.00 0.00 O ATOM 383 CB LEU A 27 -2.059 -4.199 -1.673 1.00 0.00 C ATOM 384 CG LEU A 27 -1.113 -3.229 -2.395 1.00 0.00 C ATOM 385 CD1 LEU A 27 -0.598 -2.144 -1.459 1.00 0.00 C ATOM 386 CD2 LEU A 27 0.038 -3.965 -3.048 1.00 0.00 C ATOM 0 H LEU A 27 -3.132 -5.692 -0.011 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.916 -3.217 0.242 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.508 -5.112 -1.445 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.861 -4.473 -2.359 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.692 -2.742 -3.180 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.068 -1.477 -2.007 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.439 -1.573 -1.066 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.054 -2.603 -0.634 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.689 -3.250 -3.551 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.606 -4.500 -2.287 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.351 -4.676 -3.777 1.00 0.00 H new ATOM 398 N ALA A 28 -4.765 -3.126 -1.465 1.00 0.00 N ATOM 399 CA ALA A 28 -5.856 -2.286 -1.933 1.00 0.00 C ATOM 400 C ALA A 28 -6.539 -1.555 -0.781 1.00 0.00 C ATOM 401 O ALA A 28 -6.910 -0.394 -0.923 1.00 0.00 O ATOM 402 CB ALA A 28 -6.863 -3.120 -2.710 1.00 0.00 C ATOM 0 H ALA A 28 -4.845 -4.103 -1.747 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.435 -1.529 -2.595 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.675 -2.481 -3.056 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.371 -3.578 -3.568 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.265 -3.900 -2.064 1.00 0.00 H new ATOM 408 N LEU A 29 -6.674 -2.221 0.365 1.00 0.00 N ATOM 409 CA LEU A 29 -7.281 -1.608 1.547 1.00 0.00 C ATOM 410 C LEU A 29 -6.541 -0.333 1.933 1.00 0.00 C ATOM 411 O LEU A 29 -7.151 0.718 2.137 1.00 0.00 O ATOM 412 CB LEU A 29 -7.271 -2.578 2.725 1.00 0.00 C ATOM 413 CG LEU A 29 -8.239 -3.752 2.612 1.00 0.00 C ATOM 414 CD1 LEU A 29 -7.874 -4.841 3.606 1.00 0.00 C ATOM 415 CD2 LEU A 29 -9.664 -3.289 2.836 1.00 0.00 C ATOM 0 H LEU A 29 -6.371 -3.186 0.501 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.313 -1.360 1.299 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.261 -2.971 2.842 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.504 -2.023 3.634 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.163 -4.163 1.605 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.575 -5.670 3.511 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.863 -5.195 3.403 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -7.921 -4.440 4.619 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.340 -4.140 2.752 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -9.753 -2.852 3.831 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.926 -2.542 2.087 1.00 0.00 H new ATOM 427 N HIS A 30 -5.219 -0.425 1.961 1.00 0.00 N ATOM 428 CA HIS A 30 -4.378 0.723 2.263 1.00 0.00 C ATOM 429 C HIS A 30 -4.408 1.719 1.111 1.00 0.00 C ATOM 430 O HIS A 30 -4.338 2.932 1.317 1.00 0.00 O ATOM 431 CB HIS A 30 -2.930 0.265 2.528 1.00 0.00 C ATOM 432 CG HIS A 30 -1.887 1.321 2.269 1.00 0.00 C ATOM 433 ND1 HIS A 30 -1.663 2.392 3.099 1.00 0.00 N ATOM 434 CD2 HIS A 30 -1.019 1.466 1.231 1.00 0.00 C ATOM 435 CE1 HIS A 30 -0.695 3.140 2.557 1.00 0.00 C ATOM 436 NE2 HIS A 30 -0.266 2.625 1.419 1.00 0.00 N ATOM 0 H HIS A 30 -4.705 -1.287 1.777 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.764 1.211 3.158 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.849 -0.062 3.565 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.716 -0.602 1.903 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.149 2.584 3.975 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.928 0.790 0.394 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.313 4.050 2.995 1.00 0.00 H new ATOM 444 N ARG A 31 -4.436 1.198 -0.108 1.00 0.00 N ATOM 445 CA ARG A 31 -4.328 2.031 -1.290 1.00 0.00 C ATOM 446 C ARG A 31 -5.625 2.781 -1.563 1.00 0.00 C ATOM 447 O ARG A 31 -5.676 3.646 -2.433 1.00 0.00 O ATOM 448 CB ARG A 31 -3.937 1.198 -2.509 1.00 0.00 C ATOM 449 CG ARG A 31 -2.489 0.736 -2.484 1.00 0.00 C ATOM 450 CD ARG A 31 -1.942 0.497 -3.884 1.00 0.00 C ATOM 451 NE ARG A 31 -1.823 1.739 -4.647 1.00 0.00 N ATOM 452 CZ ARG A 31 -2.622 2.081 -5.659 1.00 0.00 C ATOM 453 NH1 ARG A 31 -3.586 1.261 -6.067 1.00 0.00 N ATOM 454 NH2 ARG A 31 -2.442 3.244 -6.268 1.00 0.00 N ATOM 0 H ARG A 31 -4.533 0.201 -0.301 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.544 2.765 -1.100 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.588 0.326 -2.568 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.108 1.785 -3.411 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.878 1.485 -1.979 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.412 -0.183 -1.903 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.965 0.020 -3.814 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.597 -0.193 -4.416 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.079 2.387 -4.388 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.720 0.361 -5.605 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.192 1.532 -6.842 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.697 3.870 -5.962 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.048 3.513 -7.043 1.00 0.00 H new ATOM 468 N LYS A 32 -6.635 2.528 -0.746 1.00 0.00 N ATOM 469 CA LYS A 32 -7.886 3.264 -0.836 1.00 0.00 C ATOM 470 C LYS A 32 -7.649 4.727 -0.485 1.00 0.00 C ATOM 471 O LYS A 32 -8.279 5.627 -1.043 1.00 0.00 O ATOM 472 CB LYS A 32 -8.932 2.663 0.096 1.00 0.00 C ATOM 473 CG LYS A 32 -10.095 2.025 -0.637 1.00 0.00 C ATOM 474 CD LYS A 32 -9.697 0.692 -1.239 1.00 0.00 C ATOM 475 CE LYS A 32 -10.142 -0.463 -0.360 1.00 0.00 C ATOM 476 NZ LYS A 32 -10.593 -1.631 -1.158 1.00 0.00 N ATOM 0 H LYS A 32 -6.613 1.819 -0.013 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.259 3.196 -1.858 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.456 1.914 0.729 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.312 3.443 0.755 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.928 1.882 0.051 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.443 2.693 -1.424 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.141 0.590 -2.229 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.615 0.657 -1.369 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.318 -0.763 0.288 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.953 -0.133 0.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.888 -2.396 -0.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.396 -1.353 -1.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.812 -1.964 -1.758 1.00 0.00 H new ATOM 490 N ARG A 33 -6.648 4.956 0.358 1.00 0.00 N ATOM 491 CA ARG A 33 -6.254 6.306 0.730 1.00 0.00 C ATOM 492 C ARG A 33 -5.439 6.956 -0.379 1.00 0.00 C ATOM 493 O ARG A 33 -5.144 8.147 -0.328 1.00 0.00 O ATOM 494 CB ARG A 33 -5.443 6.292 2.023 1.00 0.00 C ATOM 495 CG ARG A 33 -6.245 5.875 3.241 1.00 0.00 C ATOM 496 CD ARG A 33 -5.426 4.985 4.160 1.00 0.00 C ATOM 497 NE ARG A 33 -4.567 5.761 5.053 1.00 0.00 N ATOM 498 CZ ARG A 33 -4.738 5.839 6.373 1.00 0.00 C ATOM 499 NH1 ARG A 33 -5.763 5.229 6.956 1.00 0.00 N ATOM 500 NH2 ARG A 33 -3.893 6.540 7.115 1.00 0.00 N ATOM 0 H ARG A 33 -6.094 4.220 0.797 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.162 6.888 0.887 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.599 5.613 1.905 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.030 7.286 2.194 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.572 6.761 3.785 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.144 5.346 2.924 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.096 4.362 4.753 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.812 4.313 3.561 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.788 6.275 4.640 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.426 4.696 6.394 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.887 5.293 7.966 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.108 7.022 6.677 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.027 6.597 8.125 1.00 0.00 H new ATOM 514 N HIS A 34 -5.121 6.181 -1.403 1.00 0.00 N ATOM 515 CA HIS A 34 -4.411 6.704 -2.556 1.00 0.00 C ATOM 516 C HIS A 34 -5.406 7.053 -3.650 1.00 0.00 C ATOM 517 O HIS A 34 -5.088 7.779 -4.592 1.00 0.00 O ATOM 518 CB HIS A 34 -3.382 5.687 -3.057 1.00 0.00 C ATOM 519 CG HIS A 34 -2.213 5.543 -2.134 1.00 0.00 C ATOM 520 ND1 HIS A 34 -1.439 6.599 -1.720 1.00 0.00 N ATOM 521 CD2 HIS A 34 -1.703 4.441 -1.523 1.00 0.00 C ATOM 522 CE1 HIS A 34 -0.502 6.122 -0.891 1.00 0.00 C ATOM 523 NE2 HIS A 34 -0.618 4.817 -0.737 1.00 0.00 N ATOM 0 H HIS A 34 -5.344 5.187 -1.458 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.874 7.608 -2.268 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -3.865 4.717 -3.178 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -3.027 5.991 -4.042 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.080 3.435 -1.630 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.252 6.728 -0.410 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -0.034 4.210 -0.162 1.00 0.00 H new