USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 213 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 15 CYS SG : rot 180:sc= -3.23 USER MOD Set 1.2: A 18 CYS SG : rot -57:sc= 0.275 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.57 K(o=-8.1,f=-12!) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -2.62 F(o=-9.7,f=-8.1) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.537 X(o=-0.54,f=-0.074) USER MOD Single : A 29 THR OG1 : rot -165:sc= -1.29 USER MOD Single : A 30 THR OG1 : rot 86:sc= 1.03 USER MOD Single : A 32 GLN : amide:sc= -3.65 K(o=-3.6,f=-6.1!) USER MOD Single : A 36 THR OG1 : rot -13:sc= 0.694 USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 11 -7.665 4.191 -9.848 1.00 0.00 N ATOM 118 CA LYS A 11 -6.358 3.790 -9.341 1.00 0.00 C ATOM 119 C LYS A 11 -5.777 4.863 -8.426 1.00 0.00 C ATOM 120 O LYS A 11 -4.663 5.348 -8.628 1.00 0.00 O ATOM 121 CB LYS A 11 -5.398 3.520 -10.502 1.00 0.00 C ATOM 122 CG LYS A 11 -6.008 2.683 -11.613 1.00 0.00 C ATOM 123 CD LYS A 11 -4.967 1.801 -12.282 1.00 0.00 C ATOM 124 CE LYS A 11 -5.545 1.069 -13.483 1.00 0.00 C ATOM 125 NZ LYS A 11 -4.510 0.270 -14.197 1.00 0.00 N ATOM 0 HA LYS A 11 -6.486 2.875 -8.763 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.065 4.472 -10.916 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.513 3.012 -10.120 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.805 2.061 -11.206 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.463 3.338 -12.356 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.121 2.411 -12.599 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.586 1.077 -11.562 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.349 0.411 -13.154 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.985 1.791 -14.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.944 -0.214 -15.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.755 0.901 -14.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.108 -0.436 -13.548 1.00 0.00 H new ATOM 139 N PRO A 12 -6.545 5.242 -7.394 1.00 0.00 N ATOM 140 CA PRO A 12 -6.125 6.260 -6.426 1.00 0.00 C ATOM 141 C PRO A 12 -4.991 5.775 -5.530 1.00 0.00 C ATOM 142 O PRO A 12 -4.165 6.566 -5.074 1.00 0.00 O ATOM 143 CB PRO A 12 -7.390 6.507 -5.601 1.00 0.00 C ATOM 144 CG PRO A 12 -8.173 5.245 -5.719 1.00 0.00 C ATOM 145 CD PRO A 12 -7.883 4.705 -7.092 1.00 0.00 C ATOM 0 HA PRO A 12 -5.737 7.153 -6.916 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.148 6.727 -4.561 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.952 7.359 -5.984 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.881 4.531 -4.949 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.239 5.434 -5.591 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.891 3.615 -7.105 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.623 5.038 -7.819 1.00 0.00 H new ATOM 153 N TYR A 13 -4.956 4.470 -5.282 1.00 0.00 N ATOM 154 CA TYR A 13 -3.924 3.880 -4.438 1.00 0.00 C ATOM 155 C TYR A 13 -2.589 3.816 -5.174 1.00 0.00 C ATOM 156 O TYR A 13 -2.404 3.004 -6.081 1.00 0.00 O ATOM 157 CB TYR A 13 -4.340 2.477 -3.992 1.00 0.00 C ATOM 158 CG TYR A 13 -5.360 2.475 -2.875 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.379 3.419 -2.837 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.304 1.530 -1.859 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.312 3.421 -1.819 1.00 0.00 C ATOM 162 CE2 TYR A 13 -6.234 1.523 -0.838 1.00 0.00 C ATOM 163 CZ TYR A 13 -7.236 2.471 -0.822 1.00 0.00 C ATOM 164 OH TYR A 13 -8.164 2.469 0.195 1.00 0.00 O ATOM 0 H TYR A 13 -5.630 3.801 -5.654 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.804 4.513 -3.559 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.749 1.939 -4.847 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.455 1.931 -3.666 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.442 4.164 -3.617 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.520 0.788 -1.867 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.097 4.163 -1.804 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.177 0.780 -0.057 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.969 1.735 0.814 1.00 0.00 H new ATOM 174 N LYS A 14 -1.660 4.679 -4.777 1.00 0.00 N ATOM 175 CA LYS A 14 -0.341 4.722 -5.396 1.00 0.00 C ATOM 176 C LYS A 14 0.722 4.169 -4.452 1.00 0.00 C ATOM 177 O LYS A 14 0.757 4.514 -3.270 1.00 0.00 O ATOM 178 CB LYS A 14 0.013 6.157 -5.794 1.00 0.00 C ATOM 179 CG LYS A 14 1.486 6.357 -6.105 1.00 0.00 C ATOM 180 CD LYS A 14 1.722 7.641 -6.882 1.00 0.00 C ATOM 181 CE LYS A 14 3.177 8.079 -6.806 1.00 0.00 C ATOM 182 NZ LYS A 14 3.458 9.230 -7.708 1.00 0.00 N ATOM 0 H LYS A 14 -1.797 5.359 -4.029 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.368 4.099 -6.290 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.575 6.438 -6.667 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.274 6.830 -4.986 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.055 6.383 -5.176 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.856 5.509 -6.681 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.439 7.494 -7.924 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.082 8.430 -6.486 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.420 8.354 -5.780 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.822 7.242 -7.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.460 9.498 -7.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.250 8.960 -8.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.861 10.037 -7.437 1.00 0.00 H new ATOM 196 N CYS A 15 1.588 3.311 -4.980 1.00 0.00 N ATOM 197 CA CYS A 15 2.652 2.710 -4.184 1.00 0.00 C ATOM 198 C CYS A 15 3.746 3.730 -3.882 1.00 0.00 C ATOM 199 O CYS A 15 4.543 4.078 -4.753 1.00 0.00 O ATOM 200 CB CYS A 15 3.249 1.508 -4.918 1.00 0.00 C ATOM 201 SG CYS A 15 4.463 0.567 -3.938 1.00 0.00 S ATOM 0 H CYS A 15 1.574 3.016 -5.956 1.00 0.00 H new ATOM 0 HA CYS A 15 2.222 2.374 -3.241 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.441 0.839 -5.215 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.728 1.856 -5.833 1.00 0.00 H new ATOM 0 HG CYS A 15 4.910 -0.430 -4.642 1.00 0.00 H new ATOM 206 N TYR A 16 3.778 4.205 -2.642 1.00 0.00 N ATOM 207 CA TYR A 16 4.772 5.186 -2.224 1.00 0.00 C ATOM 208 C TYR A 16 6.175 4.587 -2.254 1.00 0.00 C ATOM 209 O TYR A 16 7.169 5.301 -2.122 1.00 0.00 O ATOM 210 CB TYR A 16 4.454 5.699 -0.818 1.00 0.00 C ATOM 211 CG TYR A 16 2.994 6.030 -0.610 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.272 6.715 -1.580 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.336 5.659 0.556 1.00 0.00 C ATOM 214 CE1 TYR A 16 0.937 7.021 -1.394 1.00 0.00 C ATOM 215 CE2 TYR A 16 1.002 5.958 0.750 1.00 0.00 C ATOM 216 CZ TYR A 16 0.307 6.640 -0.228 1.00 0.00 C ATOM 217 OH TYR A 16 -1.022 6.941 -0.038 1.00 0.00 O ATOM 0 H TYR A 16 3.126 3.926 -1.908 1.00 0.00 H new ATOM 0 HA TYR A 16 4.738 6.021 -2.924 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.755 4.946 -0.089 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.051 6.589 -0.622 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.762 7.013 -2.495 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.878 5.127 1.324 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.391 7.555 -2.157 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.505 5.660 1.662 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.313 6.601 0.834 1.00 0.00 H new ATOM 227 N GLU A 17 6.246 3.272 -2.430 1.00 0.00 N ATOM 228 CA GLU A 17 7.526 2.576 -2.477 1.00 0.00 C ATOM 229 C GLU A 17 8.216 2.796 -3.821 1.00 0.00 C ATOM 230 O GLU A 17 9.383 3.184 -3.876 1.00 0.00 O ATOM 231 CB GLU A 17 7.328 1.078 -2.233 1.00 0.00 C ATOM 232 CG GLU A 17 6.396 0.769 -1.074 1.00 0.00 C ATOM 233 CD GLU A 17 6.637 -0.606 -0.482 1.00 0.00 C ATOM 234 OE1 GLU A 17 6.015 -1.576 -0.964 1.00 0.00 O ATOM 235 OE2 GLU A 17 7.448 -0.713 0.462 1.00 0.00 O ATOM 0 H GLU A 17 5.432 2.667 -2.542 1.00 0.00 H new ATOM 0 HA GLU A 17 8.161 2.984 -1.690 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.932 0.620 -3.139 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.298 0.618 -2.041 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.526 1.523 -0.297 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.363 0.838 -1.415 1.00 0.00 H new ATOM 242 N CYS A 18 7.485 2.546 -4.902 1.00 0.00 N ATOM 243 CA CYS A 18 8.025 2.715 -6.246 1.00 0.00 C ATOM 244 C CYS A 18 7.299 3.835 -6.986 1.00 0.00 C ATOM 245 O CYS A 18 7.923 4.658 -7.654 1.00 0.00 O ATOM 246 CB CYS A 18 7.908 1.408 -7.033 1.00 0.00 C ATOM 247 SG CYS A 18 6.193 0.875 -7.338 1.00 0.00 S ATOM 0 H CYS A 18 6.517 2.226 -4.874 1.00 0.00 H new ATOM 0 HA CYS A 18 9.077 2.984 -6.158 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.416 1.526 -7.990 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.431 0.621 -6.489 1.00 0.00 H new ATOM 0 HG CYS A 18 5.567 0.756 -6.205 1.00 0.00 H new ATOM 252 N GLY A 19 5.975 3.858 -6.862 1.00 0.00 N ATOM 253 CA GLY A 19 5.185 4.880 -7.524 1.00 0.00 C ATOM 254 C GLY A 19 4.101 4.294 -8.407 1.00 0.00 C ATOM 255 O GLY A 19 3.548 4.983 -9.264 1.00 0.00 O ATOM 0 H GLY A 19 5.436 3.187 -6.315 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.728 5.525 -6.773 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.841 5.508 -8.127 1.00 0.00 H new ATOM 259 N LYS A 20 3.798 3.017 -8.200 1.00 0.00 N ATOM 260 CA LYS A 20 2.773 2.337 -8.983 1.00 0.00 C ATOM 261 C LYS A 20 1.378 2.798 -8.572 1.00 0.00 C ATOM 262 O LYS A 20 1.230 3.674 -7.720 1.00 0.00 O ATOM 263 CB LYS A 20 2.892 0.821 -8.809 1.00 0.00 C ATOM 264 CG LYS A 20 3.930 0.184 -9.717 1.00 0.00 C ATOM 265 CD LYS A 20 3.349 -0.147 -11.082 1.00 0.00 C ATOM 266 CE LYS A 20 4.072 -1.322 -11.724 1.00 0.00 C ATOM 267 NZ LYS A 20 3.794 -1.412 -13.184 1.00 0.00 N ATOM 0 H LYS A 20 4.248 2.432 -7.496 1.00 0.00 H new ATOM 0 HA LYS A 20 2.925 2.590 -10.032 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.145 0.602 -7.772 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.922 0.364 -9.004 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.776 0.861 -9.835 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.312 -0.725 -9.253 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.289 -0.381 -10.981 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.422 0.726 -11.731 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.145 -1.220 -11.564 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.764 -2.248 -11.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.304 -2.225 -13.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.773 -1.535 -13.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.111 -0.539 -13.652 1.00 0.00 H new ATOM 281 N ALA A 21 0.359 2.202 -9.183 1.00 0.00 N ATOM 282 CA ALA A 21 -1.023 2.550 -8.877 1.00 0.00 C ATOM 283 C ALA A 21 -1.902 1.306 -8.820 1.00 0.00 C ATOM 284 O ALA A 21 -1.564 0.268 -9.388 1.00 0.00 O ATOM 285 CB ALA A 21 -1.560 3.531 -9.909 1.00 0.00 C ATOM 0 H ALA A 21 0.465 1.477 -9.892 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.044 3.023 -7.895 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.593 3.783 -9.669 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.954 4.437 -9.899 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.518 3.077 -10.899 1.00 0.00 H new ATOM 291 N PHE A 22 -3.032 1.417 -8.129 1.00 0.00 N ATOM 292 CA PHE A 22 -3.960 0.300 -7.995 1.00 0.00 C ATOM 293 C PHE A 22 -5.352 0.792 -7.612 1.00 0.00 C ATOM 294 O PHE A 22 -5.508 1.888 -7.073 1.00 0.00 O ATOM 295 CB PHE A 22 -3.450 -0.691 -6.947 1.00 0.00 C ATOM 296 CG PHE A 22 -2.013 -1.084 -7.142 1.00 0.00 C ATOM 297 CD1 PHE A 22 -0.992 -0.319 -6.602 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.684 -2.219 -7.866 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.331 -0.678 -6.780 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.363 -2.583 -8.046 1.00 0.00 C ATOM 301 CZ PHE A 22 0.646 -1.811 -7.503 1.00 0.00 C ATOM 0 H PHE A 22 -3.327 2.270 -7.653 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.025 -0.204 -8.960 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.567 -0.252 -5.956 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.070 -1.587 -6.974 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.233 0.568 -6.035 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.468 -2.826 -8.294 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.117 -0.073 -6.354 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.119 -3.471 -8.611 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.679 -2.093 -7.644 1.00 0.00 H new ATOM 311 N ARG A 23 -6.361 -0.027 -7.894 1.00 0.00 N ATOM 312 CA ARG A 23 -7.740 0.325 -7.581 1.00 0.00 C ATOM 313 C ARG A 23 -8.028 0.127 -6.095 1.00 0.00 C ATOM 314 O ARG A 23 -8.462 1.051 -5.407 1.00 0.00 O ATOM 315 CB ARG A 23 -8.706 -0.519 -8.415 1.00 0.00 C ATOM 316 CG ARG A 23 -8.857 -0.034 -9.848 1.00 0.00 C ATOM 317 CD ARG A 23 -9.994 -0.749 -10.561 1.00 0.00 C ATOM 318 NE ARG A 23 -10.110 -0.334 -11.957 1.00 0.00 N ATOM 319 CZ ARG A 23 -10.664 -1.085 -12.902 1.00 0.00 C ATOM 320 NH1 ARG A 23 -11.149 -2.283 -12.604 1.00 0.00 N ATOM 321 NH2 ARG A 23 -10.733 -0.639 -14.150 1.00 0.00 N ATOM 0 H ARG A 23 -6.249 -0.938 -8.338 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.884 1.378 -7.825 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.358 -1.552 -8.425 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.684 -0.517 -7.935 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.042 1.040 -9.852 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.925 -0.199 -10.389 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.831 -1.826 -10.515 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.931 -0.546 -10.043 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.746 0.582 -12.220 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.097 -2.630 -11.646 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.574 -2.857 -13.332 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.360 0.281 -14.384 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.159 -1.216 -14.875 1.00 0.00 H new ATOM 335 N THR A 24 -7.785 -1.085 -5.607 1.00 0.00 N ATOM 336 CA THR A 24 -8.019 -1.406 -4.205 1.00 0.00 C ATOM 337 C THR A 24 -6.704 -1.609 -3.460 1.00 0.00 C ATOM 338 O THR A 24 -5.635 -1.653 -4.069 1.00 0.00 O ATOM 339 CB THR A 24 -8.883 -2.672 -4.054 1.00 0.00 C ATOM 340 OG1 THR A 24 -8.106 -3.834 -4.364 1.00 0.00 O ATOM 341 CG2 THR A 24 -10.098 -2.610 -4.967 1.00 0.00 C ATOM 0 H THR A 24 -7.426 -1.861 -6.163 1.00 0.00 H new ATOM 0 HA THR A 24 -8.551 -0.559 -3.772 1.00 0.00 H new ATOM 0 HB THR A 24 -9.227 -2.730 -3.021 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.661 -4.635 -4.264 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.693 -3.515 -4.843 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.702 -1.740 -4.710 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.771 -2.531 -6.004 1.00 0.00 H new ATOM 349 N ARG A 25 -6.791 -1.735 -2.140 1.00 0.00 N ATOM 350 CA ARG A 25 -5.607 -1.934 -1.312 1.00 0.00 C ATOM 351 C ARG A 25 -4.937 -3.267 -1.633 1.00 0.00 C ATOM 352 O ARG A 25 -3.767 -3.309 -2.013 1.00 0.00 O ATOM 353 CB ARG A 25 -5.980 -1.883 0.170 1.00 0.00 C ATOM 354 CG ARG A 25 -4.873 -1.340 1.059 1.00 0.00 C ATOM 355 CD ARG A 25 -3.642 -2.233 1.022 1.00 0.00 C ATOM 356 NE ARG A 25 -2.617 -1.789 1.962 1.00 0.00 N ATOM 357 CZ ARG A 25 -1.884 -0.695 1.789 1.00 0.00 C ATOM 358 NH1 ARG A 25 -2.064 0.064 0.716 1.00 0.00 N ATOM 359 NH2 ARG A 25 -0.970 -0.357 2.689 1.00 0.00 N ATOM 0 H ARG A 25 -7.668 -1.703 -1.621 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.903 -1.131 -1.530 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.868 -1.263 0.291 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.243 -2.886 0.504 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.605 -0.334 0.735 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.235 -1.259 2.084 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.930 -3.258 1.257 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.230 -2.241 0.013 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.455 -2.350 2.798 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.766 -0.192 0.022 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.500 0.904 0.585 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.829 -0.938 3.516 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.408 0.484 2.554 1.00 0.00 H new ATOM 373 N SER A 26 -5.687 -4.353 -1.478 1.00 0.00 N ATOM 374 CA SER A 26 -5.165 -5.688 -1.747 1.00 0.00 C ATOM 375 C SER A 26 -4.361 -5.705 -3.043 1.00 0.00 C ATOM 376 O SER A 26 -3.291 -6.307 -3.114 1.00 0.00 O ATOM 377 CB SER A 26 -6.310 -6.699 -1.830 1.00 0.00 C ATOM 378 OG SER A 26 -5.831 -8.025 -1.681 1.00 0.00 O ATOM 0 H SER A 26 -6.658 -4.335 -1.167 1.00 0.00 H new ATOM 0 HA SER A 26 -4.504 -5.966 -0.926 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.045 -6.485 -1.054 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.819 -6.598 -2.788 1.00 0.00 H new ATOM 0 HG SER A 26 -6.582 -8.652 -1.736 1.00 0.00 H new ATOM 384 N ASN A 27 -4.886 -5.040 -4.067 1.00 0.00 N ATOM 385 CA ASN A 27 -4.219 -4.980 -5.362 1.00 0.00 C ATOM 386 C ASN A 27 -2.914 -4.195 -5.265 1.00 0.00 C ATOM 387 O ASN A 27 -1.962 -4.459 -6.001 1.00 0.00 O ATOM 388 CB ASN A 27 -5.138 -4.336 -6.403 1.00 0.00 C ATOM 389 CG ASN A 27 -4.882 -4.861 -7.803 1.00 0.00 C ATOM 390 OD1 ASN A 27 -5.053 -6.050 -8.073 1.00 0.00 O ATOM 391 ND2 ASN A 27 -4.469 -3.974 -8.701 1.00 0.00 N ATOM 0 H ASN A 27 -5.771 -4.535 -4.025 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.988 -5.999 -5.672 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.177 -4.523 -6.132 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.995 -3.255 -6.391 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.280 -4.268 -9.659 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.341 -2.998 -8.433 1.00 0.00 H new ATOM 398 N LEU A 28 -2.877 -3.230 -4.353 1.00 0.00 N ATOM 399 CA LEU A 28 -1.688 -2.407 -4.159 1.00 0.00 C ATOM 400 C LEU A 28 -0.638 -3.151 -3.341 1.00 0.00 C ATOM 401 O LEU A 28 0.509 -3.295 -3.766 1.00 0.00 O ATOM 402 CB LEU A 28 -2.060 -1.097 -3.461 1.00 0.00 C ATOM 403 CG LEU A 28 -0.939 -0.412 -2.678 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.267 -0.172 -3.572 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.431 0.898 -2.079 1.00 0.00 C ATOM 0 H LEU A 28 -3.656 -2.998 -3.737 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.267 -2.184 -5.139 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.429 -0.400 -4.213 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.885 -1.295 -2.777 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.636 -1.070 -1.863 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.054 0.316 -2.998 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.633 -1.125 -3.952 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.021 0.466 -4.408 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.621 1.372 -1.525 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.762 1.562 -2.878 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.264 0.700 -1.404 1.00 0.00 H new ATOM 417 N THR A 29 -1.038 -3.626 -2.165 1.00 0.00 N ATOM 418 CA THR A 29 -0.132 -4.357 -1.288 1.00 0.00 C ATOM 419 C THR A 29 0.450 -5.577 -1.992 1.00 0.00 C ATOM 420 O THR A 29 1.664 -5.785 -1.996 1.00 0.00 O ATOM 421 CB THR A 29 -0.843 -4.812 0.000 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.143 -3.679 0.822 1.00 0.00 O ATOM 423 CG2 THR A 29 0.021 -5.794 0.777 1.00 0.00 C ATOM 0 H THR A 29 -1.984 -3.517 -1.798 1.00 0.00 H new ATOM 0 HA THR A 29 0.675 -3.673 -1.026 1.00 0.00 H new ATOM 0 HB THR A 29 -1.770 -5.311 -0.281 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.372 -3.982 1.726 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.502 -6.101 1.683 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.222 -6.669 0.159 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.963 -5.316 1.046 1.00 0.00 H new ATOM 431 N THR A 30 -0.423 -6.382 -2.590 1.00 0.00 N ATOM 432 CA THR A 30 0.005 -7.582 -3.298 1.00 0.00 C ATOM 433 C THR A 30 1.250 -7.313 -4.135 1.00 0.00 C ATOM 434 O THR A 30 2.057 -8.212 -4.374 1.00 0.00 O ATOM 435 CB THR A 30 -1.110 -8.121 -4.215 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.130 -8.747 -3.430 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.550 -9.118 -5.218 1.00 0.00 C ATOM 0 H THR A 30 -1.431 -6.224 -2.598 1.00 0.00 H new ATOM 0 HA THR A 30 0.236 -8.330 -2.540 1.00 0.00 H new ATOM 0 HB THR A 30 -1.538 -7.281 -4.762 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.773 -8.071 -3.129 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.355 -9.485 -5.854 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.205 -8.630 -5.834 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.098 -9.955 -4.686 1.00 0.00 H new ATOM 445 N HIS A 31 1.402 -6.069 -4.578 1.00 0.00 N ATOM 446 CA HIS A 31 2.551 -5.681 -5.388 1.00 0.00 C ATOM 447 C HIS A 31 3.670 -5.124 -4.512 1.00 0.00 C ATOM 448 O HIS A 31 4.850 -5.324 -4.796 1.00 0.00 O ATOM 449 CB HIS A 31 2.139 -4.642 -6.431 1.00 0.00 C ATOM 450 CG HIS A 31 3.237 -3.690 -6.795 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.129 -3.926 -7.819 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.583 -2.494 -6.265 1.00 0.00 C ATOM 453 CE1 HIS A 31 4.977 -2.917 -7.903 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.667 -2.034 -6.970 1.00 0.00 N ATOM 0 H HIS A 31 0.744 -5.313 -4.390 1.00 0.00 H new ATOM 0 HA HIS A 31 2.921 -6.570 -5.899 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.802 -5.157 -7.331 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.289 -4.075 -6.051 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.097 -1.994 -5.440 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.786 -2.829 -8.613 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.154 -1.154 -6.801 1.00 0.00 H new ATOM 462 N GLN A 32 3.289 -4.424 -3.448 1.00 0.00 N ATOM 463 CA GLN A 32 4.261 -3.837 -2.533 1.00 0.00 C ATOM 464 C GLN A 32 5.188 -4.906 -1.964 1.00 0.00 C ATOM 465 O GLN A 32 6.288 -4.605 -1.502 1.00 0.00 O ATOM 466 CB GLN A 32 3.544 -3.108 -1.394 1.00 0.00 C ATOM 467 CG GLN A 32 2.862 -1.821 -1.830 1.00 0.00 C ATOM 468 CD GLN A 32 2.873 -0.760 -0.747 1.00 0.00 C ATOM 469 OE1 GLN A 32 3.906 -0.493 -0.133 1.00 0.00 O ATOM 470 NE2 GLN A 32 1.719 -0.147 -0.507 1.00 0.00 N ATOM 0 H GLN A 32 2.315 -4.250 -3.199 1.00 0.00 H new ATOM 0 HA GLN A 32 4.863 -3.121 -3.092 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.799 -3.775 -0.959 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.265 -2.880 -0.609 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.360 -1.433 -2.719 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.831 -2.037 -2.111 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.887 -0.400 -1.040 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.665 0.576 0.210 1.00 0.00 H new ATOM 479 N VAL A 33 4.736 -6.155 -2.002 1.00 0.00 N ATOM 480 CA VAL A 33 5.525 -7.270 -1.491 1.00 0.00 C ATOM 481 C VAL A 33 6.958 -7.210 -2.008 1.00 0.00 C ATOM 482 O VAL A 33 7.906 -7.489 -1.272 1.00 0.00 O ATOM 483 CB VAL A 33 4.905 -8.624 -1.885 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.683 -9.770 -1.256 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.440 -8.676 -1.479 1.00 0.00 C ATOM 0 H VAL A 33 3.827 -6.421 -2.381 1.00 0.00 H new ATOM 0 HA VAL A 33 5.529 -7.184 -0.404 1.00 0.00 H new ATOM 0 HB VAL A 33 4.962 -8.730 -2.968 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.231 -10.719 -1.545 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.717 -9.741 -1.601 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.660 -9.673 -0.171 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.017 -9.639 -1.765 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.357 -8.549 -0.400 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.895 -7.877 -1.981 1.00 0.00 H new ATOM 495 N ILE A 34 7.109 -6.845 -3.276 1.00 0.00 N ATOM 496 CA ILE A 34 8.428 -6.747 -3.891 1.00 0.00 C ATOM 497 C ILE A 34 9.363 -5.885 -3.050 1.00 0.00 C ATOM 498 O ILE A 34 10.573 -6.113 -3.018 1.00 0.00 O ATOM 499 CB ILE A 34 8.344 -6.159 -5.312 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.898 -4.697 -5.257 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.390 -6.978 -6.169 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.616 -4.099 -6.618 1.00 0.00 C ATOM 0 H ILE A 34 6.335 -6.612 -3.898 1.00 0.00 H new ATOM 0 HA ILE A 34 8.826 -7.760 -3.949 1.00 0.00 H new ATOM 0 HB ILE A 34 9.334 -6.200 -5.765 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.000 -4.622 -4.643 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.671 -4.108 -4.764 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.341 -6.550 -7.170 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.748 -8.006 -6.231 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.397 -6.966 -5.721 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.305 -3.061 -6.502 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.518 -4.141 -7.228 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.821 -4.664 -7.106 1.00 0.00 H new ATOM 514 N HIS A 35 8.795 -4.895 -2.369 1.00 0.00 N ATOM 515 CA HIS A 35 9.579 -4.000 -1.526 1.00 0.00 C ATOM 516 C HIS A 35 9.717 -4.565 -0.115 1.00 0.00 C ATOM 517 O HIS A 35 10.610 -4.174 0.637 1.00 0.00 O ATOM 518 CB HIS A 35 8.929 -2.617 -1.472 1.00 0.00 C ATOM 519 CG HIS A 35 8.651 -2.032 -2.823 1.00 0.00 C ATOM 520 ND1 HIS A 35 7.481 -1.786 -3.457 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 9.646 -1.629 -3.687 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 7.787 -1.243 -4.680 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 9.100 -1.158 -4.794 1.00 0.00 N flip ATOM 0 H HIS A 35 7.795 -4.692 -2.384 1.00 0.00 H new ATOM 0 HA HIS A 35 10.574 -3.909 -1.961 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.994 -2.686 -0.916 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.580 -1.940 -0.919 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.546 -1.970 -3.094 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.706 -1.689 -3.490 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.071 -0.935 -5.427 1.00 0.00 H new ATOM 531 N THR A 36 8.827 -5.487 0.238 1.00 0.00 N ATOM 532 CA THR A 36 8.848 -6.104 1.558 1.00 0.00 C ATOM 533 C THR A 36 9.831 -7.269 1.604 1.00 0.00 C ATOM 534 O THR A 36 9.717 -8.221 0.834 1.00 0.00 O ATOM 535 CB THR A 36 7.451 -6.610 1.964 1.00 0.00 C ATOM 536 OG1 THR A 36 7.091 -7.746 1.170 1.00 0.00 O ATOM 537 CG2 THR A 36 6.409 -5.515 1.795 1.00 0.00 C ATOM 0 H THR A 36 8.082 -5.823 -0.373 1.00 0.00 H new ATOM 0 HA THR A 36 9.166 -5.335 2.262 1.00 0.00 H new ATOM 0 HB THR A 36 7.484 -6.898 3.015 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.711 -7.828 0.416 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.430 -5.896 2.088 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.670 -4.664 2.424 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.378 -5.200 0.752 1.00 0.00 H new