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 -155:sc= 1.55 USER MOD Set 1.2: A 17 CYS SG : rot 139:sc= 0.602 USER MOD Set 1.3: A 30 HIS : no HE2:sc= 0.166 K(o=-0.32,f=-2.6) USER MOD Set 1.4: A 34 HIS : no HD1:sc= -2.64! K(o=-0.32!,f=-1.4) USER MOD Set 2.1: A 13 GLN : amide:sc= 1.16 X(o=2.2,f=1.7) USER MOD Set 2.2: A 20 SER OG : rot -82:sc= 1.02 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0719 USER MOD Single : A 24 SER OG : rot -88:sc= 0.285 USER MOD Single : A 26 HIS : no HD1:sc=-0.00284 X(o=-0.0028,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 10 7.493 -8.774 0.874 1.00 0.00 N ATOM 118 CA LYS A 10 6.160 -9.250 0.477 1.00 0.00 C ATOM 119 C LYS A 10 5.896 -9.035 -1.019 1.00 0.00 C ATOM 120 O LYS A 10 6.406 -8.095 -1.629 1.00 0.00 O ATOM 121 CB LYS A 10 5.066 -8.581 1.316 1.00 0.00 C ATOM 122 CG LYS A 10 4.762 -9.324 2.606 1.00 0.00 C ATOM 123 CD LYS A 10 4.597 -8.370 3.775 1.00 0.00 C ATOM 124 CE LYS A 10 5.851 -8.306 4.630 1.00 0.00 C ATOM 125 NZ LYS A 10 5.619 -8.841 5.995 1.00 0.00 N ATOM 0 HA LYS A 10 6.135 -10.323 0.665 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.372 -7.562 1.555 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.155 -8.509 0.722 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.851 -9.910 2.483 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.567 -10.027 2.820 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.360 -7.374 3.401 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.754 -8.689 4.388 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.648 -8.873 4.149 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.191 -7.273 4.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.499 -8.779 6.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.877 -8.284 6.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.319 -9.835 5.932 1.00 0.00 H new ATOM 139 N PRO A 11 5.146 -9.950 -1.650 1.00 0.00 N ATOM 140 CA PRO A 11 4.874 -9.894 -3.090 1.00 0.00 C ATOM 141 C PRO A 11 3.863 -8.808 -3.458 1.00 0.00 C ATOM 142 O PRO A 11 3.689 -8.479 -4.631 1.00 0.00 O ATOM 143 CB PRO A 11 4.299 -11.280 -3.394 1.00 0.00 C ATOM 144 CG PRO A 11 3.686 -11.714 -2.110 1.00 0.00 C ATOM 145 CD PRO A 11 4.565 -11.154 -1.027 1.00 0.00 C ATOM 0 HA PRO A 11 5.770 -9.649 -3.661 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.559 -11.237 -4.193 1.00 0.00 H new ATOM 0 HB3 PRO A 11 5.077 -11.971 -3.717 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.666 -11.341 -2.018 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.635 -12.801 -2.049 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.993 -10.908 -0.132 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.336 -11.864 -0.727 1.00 0.00 H new ATOM 153 N PHE A 12 3.190 -8.263 -2.452 1.00 0.00 N ATOM 154 CA PHE A 12 2.187 -7.232 -2.668 1.00 0.00 C ATOM 155 C PHE A 12 2.513 -5.996 -1.846 1.00 0.00 C ATOM 156 O PHE A 12 2.130 -5.893 -0.687 1.00 0.00 O ATOM 157 CB PHE A 12 0.795 -7.747 -2.293 1.00 0.00 C ATOM 158 CG PHE A 12 0.406 -9.016 -2.996 1.00 0.00 C ATOM 159 CD1 PHE A 12 0.320 -9.062 -4.376 1.00 0.00 C ATOM 160 CD2 PHE A 12 0.126 -10.162 -2.273 1.00 0.00 C ATOM 161 CE1 PHE A 12 -0.038 -10.227 -5.024 1.00 0.00 C ATOM 162 CE2 PHE A 12 -0.234 -11.331 -2.913 1.00 0.00 C ATOM 163 CZ PHE A 12 -0.315 -11.364 -4.291 1.00 0.00 C ATOM 0 H PHE A 12 3.323 -8.521 -1.474 1.00 0.00 H new ATOM 0 HA PHE A 12 2.193 -6.969 -3.726 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.758 -7.913 -1.216 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.059 -6.976 -2.522 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.536 -8.175 -4.954 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.190 -10.142 -1.195 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.101 -10.249 -6.102 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.452 -12.218 -2.337 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.595 -12.278 -4.795 1.00 0.00 H new ATOM 173 N GLN A 13 3.269 -5.090 -2.426 1.00 0.00 N ATOM 174 CA GLN A 13 3.661 -3.883 -1.723 1.00 0.00 C ATOM 175 C GLN A 13 2.990 -2.661 -2.314 1.00 0.00 C ATOM 176 O GLN A 13 2.601 -2.656 -3.485 1.00 0.00 O ATOM 177 CB GLN A 13 5.173 -3.701 -1.767 1.00 0.00 C ATOM 178 CG GLN A 13 5.837 -4.018 -0.449 1.00 0.00 C ATOM 179 CD GLN A 13 7.078 -3.194 -0.158 1.00 0.00 C ATOM 180 OE1 GLN A 13 7.531 -3.139 0.986 1.00 0.00 O ATOM 181 NE2 GLN A 13 7.653 -2.565 -1.174 1.00 0.00 N ATOM 0 H GLN A 13 3.625 -5.163 -3.379 1.00 0.00 H new ATOM 0 HA GLN A 13 3.341 -3.991 -0.687 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.590 -4.343 -2.543 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.403 -2.673 -2.047 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.116 -3.863 0.354 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.106 -5.074 -0.436 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.251 -2.632 -2.109 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.498 -2.014 -1.021 1.00 0.00 H new ATOM 190 N CYS A 14 2.977 -1.587 -1.541 1.00 0.00 N ATOM 191 CA CYS A 14 2.495 -0.317 -2.037 1.00 0.00 C ATOM 192 C CYS A 14 3.537 0.290 -2.959 1.00 0.00 C ATOM 193 O CYS A 14 4.666 0.554 -2.539 1.00 0.00 O ATOM 194 CB CYS A 14 2.183 0.680 -0.918 1.00 0.00 C ATOM 195 SG CYS A 14 1.616 2.284 -1.585 1.00 0.00 S ATOM 0 H CYS A 14 3.294 -1.573 -0.572 1.00 0.00 H new ATOM 0 HA CYS A 14 1.564 -0.514 -2.569 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.416 0.266 -0.264 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.073 0.833 -0.308 1.00 0.00 H new ATOM 0 HG CYS A 14 1.869 3.225 -0.725 1.00 0.00 H new ATOM 200 N PRO A 15 3.162 0.565 -4.209 1.00 0.00 N ATOM 201 CA PRO A 15 4.058 1.196 -5.175 1.00 0.00 C ATOM 202 C PRO A 15 4.292 2.673 -4.862 1.00 0.00 C ATOM 203 O PRO A 15 5.042 3.356 -5.563 1.00 0.00 O ATOM 204 CB PRO A 15 3.315 1.042 -6.500 1.00 0.00 C ATOM 205 CG PRO A 15 1.876 0.966 -6.122 1.00 0.00 C ATOM 206 CD PRO A 15 1.828 0.300 -4.777 1.00 0.00 C ATOM 0 HA PRO A 15 5.049 0.742 -5.173 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.506 1.887 -7.161 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.633 0.144 -7.030 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.432 1.961 -6.079 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.310 0.396 -6.859 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.037 0.715 -4.152 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.636 -0.769 -4.866 1.00 0.00 H new ATOM 214 N ASP A 16 3.622 3.172 -3.827 1.00 0.00 N ATOM 215 CA ASP A 16 3.731 4.580 -3.470 1.00 0.00 C ATOM 216 C ASP A 16 4.473 4.777 -2.154 1.00 0.00 C ATOM 217 O ASP A 16 5.086 5.818 -1.946 1.00 0.00 O ATOM 218 CB ASP A 16 2.343 5.215 -3.378 1.00 0.00 C ATOM 219 CG ASP A 16 2.392 6.729 -3.387 1.00 0.00 C ATOM 220 OD1 ASP A 16 2.492 7.332 -2.301 1.00 0.00 O ATOM 221 OD2 ASP A 16 2.304 7.326 -4.481 1.00 0.00 O ATOM 0 H ASP A 16 3.004 2.627 -3.227 1.00 0.00 H new ATOM 0 HA ASP A 16 4.305 5.069 -4.257 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.734 4.870 -4.214 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.853 4.877 -2.465 1.00 0.00 H new ATOM 226 N CYS A 17 4.339 3.831 -1.232 1.00 0.00 N ATOM 227 CA CYS A 17 4.933 3.988 0.093 1.00 0.00 C ATOM 228 C CYS A 17 6.079 3.012 0.350 1.00 0.00 C ATOM 229 O CYS A 17 6.867 3.239 1.265 1.00 0.00 O ATOM 230 CB CYS A 17 3.881 3.803 1.183 1.00 0.00 C ATOM 231 SG CYS A 17 2.431 4.886 1.031 1.00 0.00 S ATOM 0 H CYS A 17 3.832 2.957 -1.373 1.00 0.00 H new ATOM 0 HA CYS A 17 5.336 5.000 0.122 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.545 2.766 1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.348 3.977 2.153 1.00 0.00 H new ATOM 0 HG CYS A 17 1.355 4.211 1.306 1.00 0.00 H new ATOM 236 N ASP A 18 5.970 1.822 -0.245 1.00 0.00 N ATOM 237 CA ASP A 18 6.817 0.673 0.113 1.00 0.00 C ATOM 238 C ASP A 18 6.243 0.011 1.359 1.00 0.00 C ATOM 239 O ASP A 18 6.955 -0.601 2.157 1.00 0.00 O ATOM 240 CB ASP A 18 8.294 1.045 0.315 1.00 0.00 C ATOM 241 CG ASP A 18 9.185 0.422 -0.744 1.00 0.00 C ATOM 242 OD1 ASP A 18 9.637 -0.729 -0.558 1.00 0.00 O ATOM 243 OD2 ASP A 18 9.430 1.077 -1.780 1.00 0.00 O ATOM 0 H ASP A 18 5.297 1.624 -0.985 1.00 0.00 H new ATOM 0 HA ASP A 18 6.806 -0.025 -0.724 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.402 2.129 0.288 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.619 0.717 1.302 1.00 0.00 H new ATOM 248 N ARG A 19 4.915 0.048 1.442 1.00 0.00 N ATOM 249 CA ARG A 19 4.180 -0.680 2.463 1.00 0.00 C ATOM 250 C ARG A 19 4.006 -2.101 1.985 1.00 0.00 C ATOM 251 O ARG A 19 3.871 -2.318 0.794 1.00 0.00 O ATOM 252 CB ARG A 19 2.813 -0.052 2.689 1.00 0.00 C ATOM 253 CG ARG A 19 2.873 1.355 3.238 1.00 0.00 C ATOM 254 CD ARG A 19 1.921 1.527 4.401 1.00 0.00 C ATOM 255 NE ARG A 19 0.703 0.736 4.240 1.00 0.00 N ATOM 256 CZ ARG A 19 0.044 0.194 5.271 1.00 0.00 C ATOM 257 NH1 ARG A 19 0.495 0.353 6.505 1.00 0.00 N ATOM 258 NH2 ARG A 19 -1.070 -0.495 5.070 1.00 0.00 N ATOM 0 H ARG A 19 4.324 0.582 0.805 1.00 0.00 H new ATOM 0 HA ARG A 19 4.729 -0.650 3.404 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.268 -0.041 1.745 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.245 -0.677 3.378 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.890 1.580 3.560 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.623 2.067 2.451 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.422 1.236 5.324 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.658 2.580 4.500 1.00 0.00 H new ATOM 0 HE ARG A 19 0.338 0.590 3.299 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.346 0.889 6.672 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.009 -0.061 7.289 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.431 -0.616 4.124 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.566 -0.905 5.861 1.00 0.00 H new ATOM 272 N SER A 20 4.086 -3.065 2.870 1.00 0.00 N ATOM 273 CA SER A 20 4.093 -4.457 2.431 1.00 0.00 C ATOM 274 C SER A 20 2.902 -5.249 2.951 1.00 0.00 C ATOM 275 O SER A 20 2.479 -5.090 4.098 1.00 0.00 O ATOM 276 CB SER A 20 5.391 -5.130 2.849 1.00 0.00 C ATOM 277 OG SER A 20 6.336 -4.176 3.314 1.00 0.00 O ATOM 0 H SER A 20 4.146 -2.927 3.879 1.00 0.00 H new ATOM 0 HA SER A 20 4.015 -4.446 1.344 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.190 -5.859 3.634 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.808 -5.678 2.004 1.00 0.00 H new ATOM 0 HG SER A 20 6.796 -3.771 2.549 1.00 0.00 H new ATOM 283 N PHE A 21 2.347 -6.072 2.071 1.00 0.00 N ATOM 284 CA PHE A 21 1.178 -6.881 2.388 1.00 0.00 C ATOM 285 C PHE A 21 1.341 -8.292 1.833 1.00 0.00 C ATOM 286 O PHE A 21 1.846 -8.481 0.726 1.00 0.00 O ATOM 287 CB PHE A 21 -0.089 -6.247 1.801 1.00 0.00 C ATOM 288 CG PHE A 21 -0.154 -4.761 1.993 1.00 0.00 C ATOM 289 CD1 PHE A 21 0.432 -3.902 1.078 1.00 0.00 C ATOM 290 CD2 PHE A 21 -0.775 -4.227 3.104 1.00 0.00 C ATOM 291 CE1 PHE A 21 0.400 -2.538 1.272 1.00 0.00 C ATOM 292 CE2 PHE A 21 -0.816 -2.866 3.300 1.00 0.00 C ATOM 293 CZ PHE A 21 -0.226 -2.020 2.384 1.00 0.00 C ATOM 0 H PHE A 21 2.694 -6.197 1.120 1.00 0.00 H new ATOM 0 HA PHE A 21 1.084 -6.930 3.473 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.138 -6.471 0.735 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.963 -6.705 2.264 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.919 -4.306 0.203 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.234 -4.885 3.827 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.864 -1.878 0.555 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.310 -2.460 4.171 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.255 -0.952 2.539 1.00 0.00 H new ATOM 303 N SER A 22 0.898 -9.277 2.597 1.00 0.00 N ATOM 304 CA SER A 22 0.946 -10.661 2.155 1.00 0.00 C ATOM 305 C SER A 22 -0.289 -10.983 1.319 1.00 0.00 C ATOM 306 O SER A 22 -0.289 -11.908 0.507 1.00 0.00 O ATOM 307 CB SER A 22 1.030 -11.587 3.364 1.00 0.00 C ATOM 308 OG SER A 22 1.022 -10.838 4.572 1.00 0.00 O ATOM 0 H SER A 22 0.501 -9.144 3.527 1.00 0.00 H new ATOM 0 HA SER A 22 1.832 -10.812 1.538 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.190 -12.282 3.355 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.939 -12.186 3.307 1.00 0.00 H new ATOM 0 HG SER A 22 1.075 -11.449 5.336 1.00 0.00 H new ATOM 314 N ARG A 23 -1.333 -10.181 1.504 1.00 0.00 N ATOM 315 CA ARG A 23 -2.571 -10.335 0.754 1.00 0.00 C ATOM 316 C ARG A 23 -2.758 -9.181 -0.196 1.00 0.00 C ATOM 317 O ARG A 23 -2.644 -8.015 0.182 1.00 0.00 O ATOM 318 CB ARG A 23 -3.773 -10.436 1.696 1.00 0.00 C ATOM 319 CG ARG A 23 -3.558 -11.388 2.863 1.00 0.00 C ATOM 320 CD ARG A 23 -4.831 -12.132 3.227 1.00 0.00 C ATOM 321 NE ARG A 23 -5.948 -11.226 3.486 1.00 0.00 N ATOM 322 CZ ARG A 23 -6.268 -10.750 4.693 1.00 0.00 C ATOM 323 NH1 ARG A 23 -5.501 -11.002 5.745 1.00 0.00 N ATOM 324 NH2 ARG A 23 -7.352 -10.005 4.837 1.00 0.00 N ATOM 0 H ARG A 23 -1.344 -9.412 2.174 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.503 -11.259 0.180 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.002 -9.444 2.085 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.643 -10.764 1.127 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.778 -12.106 2.608 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.205 -10.828 3.729 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.097 -12.811 2.417 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.651 -12.745 4.110 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.521 -10.938 2.693 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.657 -11.564 5.638 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.755 -10.633 6.661 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.939 -9.797 4.029 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.601 -9.639 5.756 1.00 0.00 H new ATOM 338 N SER A 24 -3.062 -9.532 -1.425 1.00 0.00 N ATOM 339 CA SER A 24 -3.280 -8.580 -2.485 1.00 0.00 C ATOM 340 C SER A 24 -4.462 -7.666 -2.168 1.00 0.00 C ATOM 341 O SER A 24 -4.512 -6.516 -2.606 1.00 0.00 O ATOM 342 CB SER A 24 -3.528 -9.370 -3.756 1.00 0.00 C ATOM 343 OG SER A 24 -3.687 -10.749 -3.450 1.00 0.00 O ATOM 0 H SER A 24 -3.166 -10.503 -1.719 1.00 0.00 H new ATOM 0 HA SER A 24 -2.409 -7.934 -2.601 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.420 -8.996 -4.258 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.694 -9.236 -4.445 1.00 0.00 H new ATOM 0 HG SER A 24 -2.810 -11.187 -3.448 1.00 0.00 H new ATOM 349 N ASP A 25 -5.377 -8.168 -1.347 1.00 0.00 N ATOM 350 CA ASP A 25 -6.530 -7.391 -0.920 1.00 0.00 C ATOM 351 C ASP A 25 -6.112 -6.319 0.076 1.00 0.00 C ATOM 352 O ASP A 25 -6.595 -5.186 0.030 1.00 0.00 O ATOM 353 CB ASP A 25 -7.571 -8.303 -0.282 1.00 0.00 C ATOM 354 CG ASP A 25 -8.832 -7.563 0.104 1.00 0.00 C ATOM 355 OD1 ASP A 25 -9.648 -7.259 -0.793 1.00 0.00 O ATOM 356 OD2 ASP A 25 -9.020 -7.290 1.305 1.00 0.00 O ATOM 0 H ASP A 25 -5.341 -9.113 -0.964 1.00 0.00 H new ATOM 0 HA ASP A 25 -6.962 -6.909 -1.797 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.822 -9.104 -0.977 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.144 -8.772 0.604 1.00 0.00 H new ATOM 361 N HIS A 26 -5.171 -6.678 0.942 1.00 0.00 N ATOM 362 CA HIS A 26 -4.652 -5.752 1.947 1.00 0.00 C ATOM 363 C HIS A 26 -3.986 -4.555 1.284 1.00 0.00 C ATOM 364 O HIS A 26 -4.070 -3.433 1.788 1.00 0.00 O ATOM 365 CB HIS A 26 -3.660 -6.457 2.876 1.00 0.00 C ATOM 366 CG HIS A 26 -4.228 -6.755 4.229 1.00 0.00 C ATOM 367 ND1 HIS A 26 -3.605 -6.414 5.410 1.00 0.00 N ATOM 368 CD2 HIS A 26 -5.386 -7.360 4.580 1.00 0.00 C ATOM 369 CE1 HIS A 26 -4.357 -6.795 6.427 1.00 0.00 C ATOM 370 NE2 HIS A 26 -5.444 -7.371 5.948 1.00 0.00 N ATOM 0 H HIS A 26 -4.750 -7.606 0.970 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.494 -5.398 2.542 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.337 -7.389 2.412 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.773 -5.833 2.991 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.128 -7.761 3.905 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.122 -6.659 7.472 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.204 -7.761 6.506 1.00 0.00 H new ATOM 379 N LEU A 27 -3.405 -4.788 0.110 1.00 0.00 N ATOM 380 CA LEU A 27 -2.830 -3.715 -0.692 1.00 0.00 C ATOM 381 C LEU A 27 -3.877 -2.641 -0.955 1.00 0.00 C ATOM 382 O LEU A 27 -3.723 -1.491 -0.541 1.00 0.00 O ATOM 383 CB LEU A 27 -2.328 -4.260 -2.032 1.00 0.00 C ATOM 384 CG LEU A 27 -1.362 -3.354 -2.807 1.00 0.00 C ATOM 385 CD1 LEU A 27 -0.726 -2.313 -1.902 1.00 0.00 C ATOM 386 CD2 LEU A 27 -0.299 -4.173 -3.511 1.00 0.00 C ATOM 0 H LEU A 27 -3.320 -5.715 -0.307 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.994 -3.286 -0.140 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.834 -5.214 -1.851 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.191 -4.463 -2.665 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.944 -2.825 -3.562 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.048 -1.690 -2.485 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.504 -1.690 -1.462 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.169 -2.812 -1.109 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.373 -3.508 -4.053 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.269 -4.742 -2.775 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.774 -4.859 -4.212 1.00 0.00 H new ATOM 398 N ALA A 28 -4.930 -3.037 -1.660 1.00 0.00 N ATOM 399 CA ALA A 28 -6.004 -2.129 -2.032 1.00 0.00 C ATOM 400 C ALA A 28 -6.604 -1.438 -0.815 1.00 0.00 C ATOM 401 O ALA A 28 -6.922 -0.253 -0.869 1.00 0.00 O ATOM 402 CB ALA A 28 -7.076 -2.878 -2.803 1.00 0.00 C ATOM 0 H ALA A 28 -5.062 -3.994 -1.988 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.581 -1.354 -2.671 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.875 -2.189 -3.077 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.642 -3.307 -3.706 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.482 -3.676 -2.181 1.00 0.00 H new ATOM 408 N LEU A 29 -6.737 -2.181 0.285 1.00 0.00 N ATOM 409 CA LEU A 29 -7.280 -1.636 1.525 1.00 0.00 C ATOM 410 C LEU A 29 -6.501 -0.404 1.975 1.00 0.00 C ATOM 411 O LEU A 29 -7.086 0.632 2.299 1.00 0.00 O ATOM 412 CB LEU A 29 -7.259 -2.691 2.628 1.00 0.00 C ATOM 413 CG LEU A 29 -8.259 -3.830 2.451 1.00 0.00 C ATOM 414 CD1 LEU A 29 -8.041 -4.895 3.510 1.00 0.00 C ATOM 415 CD2 LEU A 29 -9.682 -3.301 2.513 1.00 0.00 C ATOM 0 H LEU A 29 -6.474 -3.165 0.340 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.311 -1.340 1.332 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.256 -3.114 2.686 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.454 -2.201 3.582 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.101 -4.280 1.471 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.762 -5.700 3.370 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.030 -5.294 3.422 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.174 -4.457 4.499 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.383 -4.126 2.385 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -9.852 -2.827 3.480 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.833 -2.570 1.719 1.00 0.00 H new ATOM 427 N HIS A 30 -5.179 -0.499 1.930 1.00 0.00 N ATOM 428 CA HIS A 30 -4.328 0.630 2.279 1.00 0.00 C ATOM 429 C HIS A 30 -4.374 1.683 1.183 1.00 0.00 C ATOM 430 O HIS A 30 -4.319 2.886 1.448 1.00 0.00 O ATOM 431 CB HIS A 30 -2.874 0.168 2.490 1.00 0.00 C ATOM 432 CG HIS A 30 -1.849 1.250 2.266 1.00 0.00 C ATOM 433 ND1 HIS A 30 -1.689 2.336 3.092 1.00 0.00 N ATOM 434 CD2 HIS A 30 -0.960 1.419 1.251 1.00 0.00 C ATOM 435 CE1 HIS A 30 -0.736 3.121 2.562 1.00 0.00 C ATOM 436 NE2 HIS A 30 -0.257 2.608 1.441 1.00 0.00 N ATOM 0 H HIS A 30 -4.675 -1.342 1.657 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.700 1.062 3.208 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.769 -0.214 3.506 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.665 -0.662 1.814 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.203 2.515 3.955 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.820 0.737 0.425 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.403 4.052 2.996 1.00 0.00 H new ATOM 444 N ARG A 31 -4.400 1.219 -0.057 1.00 0.00 N ATOM 445 CA ARG A 31 -4.314 2.106 -1.200 1.00 0.00 C ATOM 446 C ARG A 31 -5.610 2.886 -1.402 1.00 0.00 C ATOM 447 O ARG A 31 -5.734 3.663 -2.347 1.00 0.00 O ATOM 448 CB ARG A 31 -3.963 1.327 -2.465 1.00 0.00 C ATOM 449 CG ARG A 31 -2.568 0.718 -2.424 1.00 0.00 C ATOM 450 CD ARG A 31 -2.040 0.383 -3.809 1.00 0.00 C ATOM 451 NE ARG A 31 -2.010 1.546 -4.680 1.00 0.00 N ATOM 452 CZ ARG A 31 -2.844 1.740 -5.700 1.00 0.00 C ATOM 453 NH1 ARG A 31 -3.758 0.825 -6.004 1.00 0.00 N ATOM 454 NH2 ARG A 31 -2.752 2.845 -6.428 1.00 0.00 N ATOM 0 H ARG A 31 -4.480 0.230 -0.295 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.518 2.823 -0.998 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.695 0.533 -2.610 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.038 1.991 -3.326 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.885 1.414 -1.937 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.588 -0.187 -1.817 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.035 -0.031 -3.723 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.665 -0.389 -4.258 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.304 2.260 -4.498 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.824 -0.032 -5.455 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.394 0.980 -6.786 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -2.043 3.544 -6.206 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.390 2.995 -7.210 1.00 0.00 H new ATOM 468 N LYS A 32 -6.529 2.753 -0.453 1.00 0.00 N ATOM 469 CA LYS A 32 -7.755 3.534 -0.459 1.00 0.00 C ATOM 470 C LYS A 32 -7.430 4.992 -0.180 1.00 0.00 C ATOM 471 O LYS A 32 -8.102 5.898 -0.672 1.00 0.00 O ATOM 472 CB LYS A 32 -8.738 3.007 0.583 1.00 0.00 C ATOM 473 CG LYS A 32 -9.980 2.374 -0.018 1.00 0.00 C ATOM 474 CD LYS A 32 -9.623 1.194 -0.902 1.00 0.00 C ATOM 475 CE LYS A 32 -10.238 -0.093 -0.384 1.00 0.00 C ATOM 476 NZ LYS A 32 -10.779 -0.933 -1.485 1.00 0.00 N ATOM 0 H LYS A 32 -6.445 2.108 0.333 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.221 3.447 -1.441 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.232 2.271 1.208 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.038 3.827 1.235 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.646 2.045 0.780 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.524 3.117 -0.601 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.970 1.381 -1.918 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.539 1.088 -0.949 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.486 -0.658 0.168 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.037 0.144 0.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.190 -1.802 -1.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.514 -0.404 -1.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.012 -1.181 -2.142 1.00 0.00 H new ATOM 490 N ARG A 33 -6.322 5.208 0.521 1.00 0.00 N ATOM 491 CA ARG A 33 -5.828 6.553 0.783 1.00 0.00 C ATOM 492 C ARG A 33 -5.035 7.068 -0.412 1.00 0.00 C ATOM 493 O ARG A 33 -4.435 8.140 -0.358 1.00 0.00 O ATOM 494 CB ARG A 33 -4.949 6.562 2.033 1.00 0.00 C ATOM 495 CG ARG A 33 -5.581 7.254 3.228 1.00 0.00 C ATOM 496 CD ARG A 33 -6.225 8.575 2.842 1.00 0.00 C ATOM 497 NE ARG A 33 -5.236 9.600 2.498 1.00 0.00 N ATOM 498 CZ ARG A 33 -4.478 10.245 3.389 1.00 0.00 C ATOM 499 NH1 ARG A 33 -4.567 9.967 4.686 1.00 0.00 N ATOM 500 NH2 ARG A 33 -3.631 11.176 2.974 1.00 0.00 N ATOM 0 H ARG A 33 -5.748 4.465 0.919 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.683 7.208 0.948 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.712 5.534 2.305 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.006 7.055 1.798 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.332 6.600 3.671 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.821 7.429 3.990 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.891 8.417 1.993 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.841 8.931 3.668 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.119 9.837 1.513 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.220 9.254 5.011 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.982 10.467 5.356 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.561 11.396 1.980 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.049 11.673 3.648 1.00 0.00 H new ATOM 514 N HIS A 34 -5.040 6.299 -1.493 1.00 0.00 N ATOM 515 CA HIS A 34 -4.348 6.680 -2.713 1.00 0.00 C ATOM 516 C HIS A 34 -5.353 6.866 -3.842 1.00 0.00 C ATOM 517 O HIS A 34 -5.059 6.585 -5.006 1.00 0.00 O ATOM 518 CB HIS A 34 -3.317 5.614 -3.097 1.00 0.00 C ATOM 519 CG HIS A 34 -2.174 5.512 -2.138 1.00 0.00 C ATOM 520 ND1 HIS A 34 -1.333 6.554 -1.845 1.00 0.00 N ATOM 521 CD2 HIS A 34 -1.735 4.457 -1.408 1.00 0.00 C ATOM 522 CE1 HIS A 34 -0.424 6.110 -0.967 1.00 0.00 C ATOM 523 NE2 HIS A 34 -0.620 4.837 -0.670 1.00 0.00 N ATOM 0 H HIS A 34 -5.520 5.401 -1.547 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.826 7.622 -2.541 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -3.814 4.646 -3.161 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -2.928 5.838 -4.090 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.182 3.474 -1.401 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.369 6.716 -0.554 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -0.071 4.258 -0.035 1.00 0.00 H new