USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=11 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= -3.87 USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= 0.0292 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -118:sc= 0.581 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -3.75! C(o=-9.5!,f=-15!) USER MOD Set 1.5: A 35 HIS :FLIP no HE2:sc= -2.54 F(o=-11,f=-9.5) 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 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=-0.00137 X(o=-0.0014,f=-0.4) USER MOD Single : A 29 THR OG1 : rot -127:sc= -2.8! USER MOD Single : A 30 THR OG1 : rot 84:sc= 0.551 USER MOD Single : A 32 GLN : amide:sc= -4.03 K(o=-4,f=-5.6!) USER MOD Single : A 36 THR OG1 : rot -39:sc= 0.997 USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 11 -7.732 3.753 -9.841 1.00 0.00 N ATOM 118 CA LYS A 11 -6.378 3.485 -9.370 1.00 0.00 C ATOM 119 C LYS A 11 -5.867 4.631 -8.503 1.00 0.00 C ATOM 120 O LYS A 11 -4.784 5.173 -8.724 1.00 0.00 O ATOM 121 CB LYS A 11 -5.437 3.270 -10.557 1.00 0.00 C ATOM 122 CG LYS A 11 -5.990 2.325 -11.609 1.00 0.00 C ATOM 123 CD LYS A 11 -4.882 1.551 -12.302 1.00 0.00 C ATOM 124 CE LYS A 11 -5.410 0.765 -13.493 1.00 0.00 C ATOM 125 NZ LYS A 11 -4.338 -0.032 -14.151 1.00 0.00 N ATOM 0 HA LYS A 11 -6.403 2.579 -8.765 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.226 4.233 -11.021 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.488 2.878 -10.191 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.686 1.627 -11.143 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.555 2.893 -12.348 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.108 2.242 -12.635 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.415 0.868 -11.592 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.208 0.099 -13.164 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.847 1.453 -14.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.738 -0.553 -14.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.589 0.606 -14.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.938 -0.706 -13.468 1.00 0.00 H new ATOM 139 N PRO A 12 -6.662 5.009 -7.491 1.00 0.00 N ATOM 140 CA PRO A 12 -6.309 6.093 -6.569 1.00 0.00 C ATOM 141 C PRO A 12 -5.152 5.718 -5.650 1.00 0.00 C ATOM 142 O PRO A 12 -4.376 6.577 -5.230 1.00 0.00 O ATOM 143 CB PRO A 12 -7.590 6.300 -5.759 1.00 0.00 C ATOM 144 CG PRO A 12 -8.295 4.990 -5.822 1.00 0.00 C ATOM 145 CD PRO A 12 -7.966 4.407 -7.168 1.00 0.00 C ATOM 0 HA PRO A 12 -5.974 6.985 -7.098 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.366 6.580 -4.730 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.200 7.098 -6.181 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.965 4.330 -5.020 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.371 5.120 -5.705 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.908 3.319 -7.131 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.721 4.661 -7.912 1.00 0.00 H new ATOM 153 N TYR A 13 -5.041 4.431 -5.340 1.00 0.00 N ATOM 154 CA TYR A 13 -3.979 3.943 -4.469 1.00 0.00 C ATOM 155 C TYR A 13 -2.643 3.909 -5.204 1.00 0.00 C ATOM 156 O TYR A 13 -2.477 3.180 -6.182 1.00 0.00 O ATOM 157 CB TYR A 13 -4.322 2.547 -3.945 1.00 0.00 C ATOM 158 CG TYR A 13 -5.340 2.552 -2.828 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.391 3.461 -2.824 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.252 1.648 -1.776 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.324 3.469 -1.805 1.00 0.00 C ATOM 162 CE2 TYR A 13 -6.181 1.649 -0.754 1.00 0.00 C ATOM 163 CZ TYR A 13 -7.215 2.561 -0.773 1.00 0.00 C ATOM 164 OH TYR A 13 -8.142 2.566 0.244 1.00 0.00 O ATOM 0 H TYR A 13 -5.674 3.707 -5.679 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.891 4.629 -3.626 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.702 1.942 -4.769 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.410 2.067 -3.591 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.480 4.173 -3.631 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.443 0.932 -1.757 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.134 4.183 -1.817 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.098 0.939 0.056 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.922 1.863 0.891 1.00 0.00 H new ATOM 174 N LYS A 14 -1.692 4.704 -4.726 1.00 0.00 N ATOM 175 CA LYS A 14 -0.368 4.766 -5.334 1.00 0.00 C ATOM 176 C LYS A 14 0.691 4.207 -4.390 1.00 0.00 C ATOM 177 O LYS A 14 0.745 4.571 -3.215 1.00 0.00 O ATOM 178 CB LYS A 14 -0.023 6.209 -5.707 1.00 0.00 C ATOM 179 CG LYS A 14 1.441 6.414 -6.055 1.00 0.00 C ATOM 180 CD LYS A 14 1.659 7.717 -6.807 1.00 0.00 C ATOM 181 CE LYS A 14 3.111 8.163 -6.740 1.00 0.00 C ATOM 182 NZ LYS A 14 3.399 8.928 -5.495 1.00 0.00 N ATOM 0 H LYS A 14 -1.814 5.315 -3.918 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.382 4.157 -6.238 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.635 6.512 -6.556 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.285 6.863 -4.875 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.036 6.416 -5.142 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.792 5.579 -6.662 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.364 7.591 -7.849 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.019 8.493 -6.386 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.762 7.290 -6.789 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.342 8.781 -7.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.399 9.214 -5.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.796 9.775 -5.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.203 8.330 -4.667 1.00 0.00 H new ATOM 196 N CYS A 15 1.534 3.321 -4.911 1.00 0.00 N ATOM 197 CA CYS A 15 2.593 2.712 -4.115 1.00 0.00 C ATOM 198 C CYS A 15 3.692 3.725 -3.807 1.00 0.00 C ATOM 199 O CYS A 15 4.499 4.064 -4.673 1.00 0.00 O ATOM 200 CB CYS A 15 3.185 1.509 -4.851 1.00 0.00 C ATOM 201 SG CYS A 15 4.372 0.543 -3.863 1.00 0.00 S ATOM 0 H CYS A 15 1.504 3.009 -5.882 1.00 0.00 H new ATOM 0 HA CYS A 15 2.159 2.376 -3.174 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.373 0.854 -5.166 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.682 1.859 -5.756 1.00 0.00 H new ATOM 0 HG CYS A 15 4.816 -0.453 -4.570 1.00 0.00 H new ATOM 206 N TYR A 16 3.717 4.203 -2.568 1.00 0.00 N ATOM 207 CA TYR A 16 4.716 5.178 -2.145 1.00 0.00 C ATOM 208 C TYR A 16 6.115 4.571 -2.172 1.00 0.00 C ATOM 209 O TYR A 16 7.113 5.281 -2.046 1.00 0.00 O ATOM 210 CB TYR A 16 4.396 5.690 -0.740 1.00 0.00 C ATOM 211 CG TYR A 16 2.939 6.040 -0.540 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.228 6.724 -1.518 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.273 5.687 0.628 1.00 0.00 C ATOM 214 CE1 TYR A 16 0.896 7.047 -1.340 1.00 0.00 C ATOM 215 CE2 TYR A 16 0.941 6.005 0.814 1.00 0.00 C ATOM 216 CZ TYR A 16 0.258 6.684 -0.172 1.00 0.00 C ATOM 217 OH TYR A 16 -1.069 7.003 0.011 1.00 0.00 O ATOM 0 H TYR A 16 3.057 3.932 -1.839 1.00 0.00 H new ATOM 0 HA TYR A 16 4.690 6.014 -2.844 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.682 4.931 -0.012 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.004 6.572 -0.537 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.725 7.008 -2.434 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.805 5.155 1.403 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.358 7.580 -2.110 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.438 5.723 1.727 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.367 6.675 0.885 1.00 0.00 H new ATOM 227 N GLU A 17 6.179 3.254 -2.337 1.00 0.00 N ATOM 228 CA GLU A 17 7.456 2.551 -2.380 1.00 0.00 C ATOM 229 C GLU A 17 8.172 2.803 -3.704 1.00 0.00 C ATOM 230 O GLU A 17 9.351 3.157 -3.728 1.00 0.00 O ATOM 231 CB GLU A 17 7.243 1.049 -2.181 1.00 0.00 C ATOM 232 CG GLU A 17 6.293 0.714 -1.043 1.00 0.00 C ATOM 233 CD GLU A 17 6.568 -0.648 -0.435 1.00 0.00 C ATOM 234 OE1 GLU A 17 6.005 -1.644 -0.936 1.00 0.00 O ATOM 235 OE2 GLU A 17 7.344 -0.717 0.540 1.00 0.00 O ATOM 0 H GLU A 17 5.362 2.652 -2.443 1.00 0.00 H new ATOM 0 HA GLU A 17 8.079 2.933 -1.571 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.855 0.620 -3.105 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.206 0.576 -1.990 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.376 1.477 -0.269 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.267 0.743 -1.410 1.00 0.00 H new ATOM 242 N CYS A 18 7.450 2.619 -4.804 1.00 0.00 N ATOM 243 CA CYS A 18 8.014 2.825 -6.133 1.00 0.00 C ATOM 244 C CYS A 18 7.250 3.910 -6.886 1.00 0.00 C ATOM 245 O CYS A 18 7.845 4.744 -7.567 1.00 0.00 O ATOM 246 CB CYS A 18 7.986 1.519 -6.930 1.00 0.00 C ATOM 247 SG CYS A 18 6.310 0.925 -7.325 1.00 0.00 S ATOM 0 H CYS A 18 6.473 2.327 -4.802 1.00 0.00 H new ATOM 0 HA CYS A 18 9.048 3.149 -6.015 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.538 1.661 -7.859 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.509 0.749 -6.363 1.00 0.00 H new ATOM 0 HG CYS A 18 5.644 0.740 -6.224 1.00 0.00 H new ATOM 252 N GLY A 19 5.926 3.891 -6.758 1.00 0.00 N ATOM 253 CA GLY A 19 5.102 4.878 -7.431 1.00 0.00 C ATOM 254 C GLY A 19 4.016 4.245 -8.278 1.00 0.00 C ATOM 255 O GLY A 19 3.389 4.914 -9.099 1.00 0.00 O ATOM 0 H GLY A 19 5.410 3.210 -6.201 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.645 5.532 -6.689 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.733 5.504 -8.062 1.00 0.00 H new ATOM 259 N LYS A 20 3.793 2.950 -8.080 1.00 0.00 N ATOM 260 CA LYS A 20 2.775 2.225 -8.831 1.00 0.00 C ATOM 261 C LYS A 20 1.376 2.695 -8.446 1.00 0.00 C ATOM 262 O LYS A 20 1.216 3.547 -7.573 1.00 0.00 O ATOM 263 CB LYS A 20 2.905 0.720 -8.585 1.00 0.00 C ATOM 264 CG LYS A 20 3.909 0.039 -9.498 1.00 0.00 C ATOM 265 CD LYS A 20 3.245 -0.496 -10.756 1.00 0.00 C ATOM 266 CE LYS A 20 2.530 -1.812 -10.493 1.00 0.00 C ATOM 267 NZ LYS A 20 3.449 -2.977 -10.620 1.00 0.00 N ATOM 0 H LYS A 20 4.304 2.381 -7.405 1.00 0.00 H new ATOM 0 HA LYS A 20 2.928 2.428 -9.891 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.198 0.554 -7.548 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.929 0.253 -8.719 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.692 0.746 -9.771 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.391 -0.780 -8.964 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.532 0.238 -11.132 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.996 -0.638 -11.533 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.098 -1.797 -9.492 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.704 -1.923 -11.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.121 -3.595 -11.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.410 -2.640 -10.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.459 -3.510 -9.727 1.00 0.00 H new ATOM 281 N ALA A 21 0.366 2.133 -9.102 1.00 0.00 N ATOM 282 CA ALA A 21 -1.019 2.492 -8.825 1.00 0.00 C ATOM 283 C ALA A 21 -1.904 1.252 -8.753 1.00 0.00 C ATOM 284 O ALA A 21 -1.551 0.194 -9.275 1.00 0.00 O ATOM 285 CB ALA A 21 -1.538 3.452 -9.886 1.00 0.00 C ATOM 0 H ALA A 21 0.481 1.427 -9.829 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.053 2.987 -7.855 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.574 3.712 -9.666 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.930 4.356 -9.887 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.483 2.976 -10.865 1.00 0.00 H new ATOM 291 N PHE A 22 -3.054 1.389 -8.102 1.00 0.00 N ATOM 292 CA PHE A 22 -3.989 0.279 -7.960 1.00 0.00 C ATOM 293 C PHE A 22 -5.379 0.783 -7.584 1.00 0.00 C ATOM 294 O PHE A 22 -5.519 1.784 -6.880 1.00 0.00 O ATOM 295 CB PHE A 22 -3.488 -0.705 -6.901 1.00 0.00 C ATOM 296 CG PHE A 22 -2.055 -1.113 -7.092 1.00 0.00 C ATOM 297 CD1 PHE A 22 -1.029 -0.372 -6.527 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.733 -2.236 -7.837 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.291 -0.744 -6.701 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.415 -2.613 -8.014 1.00 0.00 C ATOM 301 CZ PHE A 22 0.598 -1.866 -7.446 1.00 0.00 C ATOM 0 H PHE A 22 -3.361 2.258 -7.664 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.055 -0.233 -8.920 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.601 -0.254 -5.915 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.116 -1.596 -6.918 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.264 0.506 -5.944 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.521 -2.824 -8.285 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.081 -0.158 -6.255 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.178 -3.491 -8.596 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.628 -2.158 -7.584 1.00 0.00 H new ATOM 311 N ARG A 23 -6.405 0.083 -8.058 1.00 0.00 N ATOM 312 CA ARG A 23 -7.784 0.460 -7.774 1.00 0.00 C ATOM 313 C ARG A 23 -8.106 0.268 -6.295 1.00 0.00 C ATOM 314 O ARG A 23 -8.682 1.148 -5.654 1.00 0.00 O ATOM 315 CB ARG A 23 -8.747 -0.366 -8.628 1.00 0.00 C ATOM 316 CG ARG A 23 -8.950 0.190 -10.028 1.00 0.00 C ATOM 317 CD ARG A 23 -10.176 -0.414 -10.695 1.00 0.00 C ATOM 318 NE ARG A 23 -10.539 0.296 -11.919 1.00 0.00 N ATOM 319 CZ ARG A 23 -11.766 0.301 -12.429 1.00 0.00 C ATOM 320 NH1 ARG A 23 -12.741 -0.362 -11.824 1.00 0.00 N ATOM 321 NH2 ARG A 23 -12.018 0.971 -13.546 1.00 0.00 N ATOM 0 H ARG A 23 -6.307 -0.748 -8.641 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.904 1.515 -8.021 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.370 -1.386 -8.703 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.712 -0.419 -8.124 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.058 1.273 -9.978 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.067 -0.015 -10.634 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.983 -1.461 -10.927 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.015 -0.391 -10.000 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.811 0.816 -12.409 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.550 -0.878 -10.965 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.682 -0.357 -12.217 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.270 1.483 -14.014 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.960 0.975 -13.937 1.00 0.00 H new ATOM 335 N THR A 24 -7.731 -0.889 -5.758 1.00 0.00 N ATOM 336 CA THR A 24 -7.981 -1.198 -4.356 1.00 0.00 C ATOM 337 C THR A 24 -6.675 -1.381 -3.591 1.00 0.00 C ATOM 338 O THR A 24 -5.591 -1.331 -4.174 1.00 0.00 O ATOM 339 CB THR A 24 -8.834 -2.471 -4.204 1.00 0.00 C ATOM 340 OG1 THR A 24 -8.029 -3.631 -4.444 1.00 0.00 O ATOM 341 CG2 THR A 24 -10.008 -2.454 -5.171 1.00 0.00 C ATOM 0 H THR A 24 -7.253 -1.628 -6.274 1.00 0.00 H new ATOM 0 HA THR A 24 -8.527 -0.352 -3.939 1.00 0.00 H new ATOM 0 HB THR A 24 -9.222 -2.503 -3.186 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.578 -4.437 -4.344 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.596 -3.363 -5.045 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.634 -1.586 -4.967 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.636 -2.401 -6.194 1.00 0.00 H new ATOM 349 N ARG A 25 -6.784 -1.594 -2.284 1.00 0.00 N ATOM 350 CA ARG A 25 -5.611 -1.784 -1.440 1.00 0.00 C ATOM 351 C ARG A 25 -4.965 -3.141 -1.705 1.00 0.00 C ATOM 352 O ARG A 25 -3.803 -3.220 -2.104 1.00 0.00 O ATOM 353 CB ARG A 25 -5.994 -1.669 0.036 1.00 0.00 C ATOM 354 CG ARG A 25 -4.850 -1.216 0.929 1.00 0.00 C ATOM 355 CD ARG A 25 -3.648 -2.138 0.806 1.00 0.00 C ATOM 356 NE ARG A 25 -2.695 -1.945 1.896 1.00 0.00 N ATOM 357 CZ ARG A 25 -1.958 -0.849 2.041 1.00 0.00 C ATOM 358 NH1 ARG A 25 -2.064 0.145 1.171 1.00 0.00 N ATOM 359 NH2 ARG A 25 -1.113 -0.748 3.060 1.00 0.00 N ATOM 0 H ARG A 25 -7.673 -1.639 -1.786 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.890 -1.004 -1.683 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.821 -0.966 0.134 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.355 -2.636 0.385 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.559 -0.200 0.662 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.185 -1.190 1.966 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.986 -3.174 0.799 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.150 -1.959 -0.147 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.590 -2.692 2.583 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.713 0.070 0.387 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.497 0.985 1.285 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.030 -1.512 3.731 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.547 0.093 3.172 1.00 0.00 H new ATOM 373 N SER A 26 -5.726 -4.207 -1.480 1.00 0.00 N ATOM 374 CA SER A 26 -5.227 -5.561 -1.690 1.00 0.00 C ATOM 375 C SER A 26 -4.407 -5.645 -2.973 1.00 0.00 C ATOM 376 O SER A 26 -3.332 -6.243 -2.998 1.00 0.00 O ATOM 377 CB SER A 26 -6.391 -6.553 -1.750 1.00 0.00 C ATOM 378 OG SER A 26 -5.923 -7.890 -1.728 1.00 0.00 O ATOM 0 H SER A 26 -6.691 -4.159 -1.152 1.00 0.00 H new ATOM 0 HA SER A 26 -4.582 -5.818 -0.850 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.060 -6.385 -0.906 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.972 -6.383 -2.656 1.00 0.00 H new ATOM 0 HG SER A 26 -6.686 -8.504 -1.766 1.00 0.00 H new ATOM 384 N ASN A 27 -4.922 -5.039 -4.038 1.00 0.00 N ATOM 385 CA ASN A 27 -4.238 -5.045 -5.326 1.00 0.00 C ATOM 386 C ASN A 27 -2.906 -4.307 -5.238 1.00 0.00 C ATOM 387 O ASN A 27 -1.941 -4.661 -5.917 1.00 0.00 O ATOM 388 CB ASN A 27 -5.120 -4.402 -6.398 1.00 0.00 C ATOM 389 CG ASN A 27 -4.852 -4.963 -7.781 1.00 0.00 C ATOM 390 OD1 ASN A 27 -3.738 -4.869 -8.296 1.00 0.00 O ATOM 391 ND2 ASN A 27 -5.875 -5.552 -8.390 1.00 0.00 N ATOM 0 H ASN A 27 -5.810 -4.538 -4.034 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.041 -6.081 -5.600 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.168 -4.557 -6.143 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.950 -3.325 -6.407 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.754 -5.949 -9.322 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.782 -5.608 -7.926 1.00 0.00 H new ATOM 398 N LEU A 28 -2.859 -3.280 -4.397 1.00 0.00 N ATOM 399 CA LEU A 28 -1.645 -2.491 -4.219 1.00 0.00 C ATOM 400 C LEU A 28 -0.624 -3.248 -3.375 1.00 0.00 C ATOM 401 O LEU A 28 0.510 -3.468 -3.803 1.00 0.00 O ATOM 402 CB LEU A 28 -1.976 -1.151 -3.559 1.00 0.00 C ATOM 403 CG LEU A 28 -0.877 -0.542 -2.688 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.368 -0.264 -3.516 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.370 0.732 -2.020 1.00 0.00 C ATOM 0 H LEU A 28 -3.648 -2.974 -3.827 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.212 -2.307 -5.202 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.229 -0.436 -4.342 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.868 -1.281 -2.946 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.618 -1.260 -1.910 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.139 0.169 -2.879 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.734 -1.196 -3.947 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.124 0.434 -4.317 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.574 1.151 -1.404 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.658 1.455 -2.783 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.232 0.504 -1.393 1.00 0.00 H new ATOM 417 N THR A 29 -1.033 -3.645 -2.174 1.00 0.00 N ATOM 418 CA THR A 29 -0.155 -4.378 -1.271 1.00 0.00 C ATOM 419 C THR A 29 0.451 -5.594 -1.961 1.00 0.00 C ATOM 420 O THR A 29 1.663 -5.809 -1.914 1.00 0.00 O ATOM 421 CB THR A 29 -0.906 -4.839 -0.008 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.338 -3.702 0.748 1.00 0.00 O ATOM 423 CG2 THR A 29 -0.020 -5.722 0.857 1.00 0.00 C ATOM 0 H THR A 29 -1.968 -3.471 -1.804 1.00 0.00 H new ATOM 0 HA THR A 29 0.642 -3.694 -0.980 1.00 0.00 H new ATOM 0 HB THR A 29 -1.775 -5.418 -0.321 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.030 -3.789 1.674 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.572 -6.035 1.743 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.283 -6.601 0.289 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.865 -5.163 1.160 1.00 0.00 H new ATOM 431 N THR A 30 -0.399 -6.390 -2.602 1.00 0.00 N ATOM 432 CA THR A 30 0.054 -7.586 -3.301 1.00 0.00 C ATOM 433 C THR A 30 1.305 -7.302 -4.124 1.00 0.00 C ATOM 434 O THR A 30 2.142 -8.183 -4.323 1.00 0.00 O ATOM 435 CB THR A 30 -1.042 -8.142 -4.230 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.055 -8.796 -3.457 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.454 -9.120 -5.237 1.00 0.00 C ATOM 0 H THR A 30 -1.405 -6.228 -2.651 1.00 0.00 H new ATOM 0 HA THR A 30 0.286 -8.329 -2.538 1.00 0.00 H new ATOM 0 HB THR A 30 -1.484 -7.307 -4.774 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.697 -8.132 -3.130 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.247 -9.499 -5.882 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.295 -8.611 -5.844 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.012 -9.951 -4.708 1.00 0.00 H new ATOM 445 N HIS A 31 1.428 -6.067 -4.599 1.00 0.00 N ATOM 446 CA HIS A 31 2.580 -5.667 -5.399 1.00 0.00 C ATOM 447 C HIS A 31 3.693 -5.118 -4.513 1.00 0.00 C ATOM 448 O HIS A 31 4.875 -5.263 -4.824 1.00 0.00 O ATOM 449 CB HIS A 31 2.170 -4.617 -6.432 1.00 0.00 C ATOM 450 CG HIS A 31 3.267 -3.660 -6.782 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.152 -3.876 -7.818 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.621 -2.477 -6.228 1.00 0.00 C ATOM 453 CE1 HIS A 31 5.003 -2.867 -7.885 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.702 -2.004 -6.931 1.00 0.00 N ATOM 0 H HIS A 31 0.744 -5.326 -4.444 1.00 0.00 H new ATOM 0 HA HIS A 31 2.955 -6.549 -5.918 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.837 -5.122 -7.339 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.318 -4.056 -6.049 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.142 -1.994 -5.389 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.808 -2.765 -8.598 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.193 -1.129 -6.747 1.00 0.00 H new ATOM 462 N GLN A 32 3.307 -4.487 -3.408 1.00 0.00 N ATOM 463 CA GLN A 32 4.273 -3.915 -2.478 1.00 0.00 C ATOM 464 C GLN A 32 5.188 -4.996 -1.911 1.00 0.00 C ATOM 465 O GLN A 32 6.237 -4.699 -1.340 1.00 0.00 O ATOM 466 CB GLN A 32 3.551 -3.193 -1.340 1.00 0.00 C ATOM 467 CG GLN A 32 2.852 -1.916 -1.777 1.00 0.00 C ATOM 468 CD GLN A 32 2.824 -0.863 -0.686 1.00 0.00 C ATOM 469 OE1 GLN A 32 3.835 -0.603 -0.033 1.00 0.00 O ATOM 470 NE2 GLN A 32 1.664 -0.250 -0.484 1.00 0.00 N ATOM 0 H GLN A 32 2.332 -4.359 -3.136 1.00 0.00 H new ATOM 0 HA GLN A 32 4.884 -3.197 -3.024 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.816 -3.868 -0.901 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.271 -2.954 -0.558 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.357 -1.512 -2.654 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.831 -2.150 -2.077 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.851 -0.497 -1.049 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.585 0.468 0.236 1.00 0.00 H new ATOM 479 N VAL A 33 4.783 -6.252 -2.072 1.00 0.00 N ATOM 480 CA VAL A 33 5.566 -7.377 -1.576 1.00 0.00 C ATOM 481 C VAL A 33 6.998 -7.322 -2.097 1.00 0.00 C ATOM 482 O VAL A 33 7.933 -7.744 -1.417 1.00 0.00 O ATOM 483 CB VAL A 33 4.935 -8.722 -1.982 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.716 -9.882 -1.382 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.475 -8.775 -1.558 1.00 0.00 C ATOM 0 H VAL A 33 3.917 -6.516 -2.542 1.00 0.00 H new ATOM 0 HA VAL A 33 5.575 -7.302 -0.489 1.00 0.00 H new ATOM 0 HB VAL A 33 4.978 -8.810 -3.068 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.255 -10.824 -1.680 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.745 -9.852 -1.741 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.708 -9.802 -0.295 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.045 -9.732 -1.853 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.406 -8.664 -0.476 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.926 -7.967 -2.041 1.00 0.00 H new ATOM 495 N ILE A 34 7.161 -6.799 -3.307 1.00 0.00 N ATOM 496 CA ILE A 34 8.480 -6.687 -3.919 1.00 0.00 C ATOM 497 C ILE A 34 9.402 -5.808 -3.080 1.00 0.00 C ATOM 498 O ILE A 34 10.622 -5.973 -3.102 1.00 0.00 O ATOM 499 CB ILE A 34 8.392 -6.107 -5.343 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.933 -4.648 -5.296 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.446 -6.938 -6.196 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.687 -4.048 -6.662 1.00 0.00 C ATOM 0 H ILE A 34 6.397 -6.446 -3.883 1.00 0.00 H new ATOM 0 HA ILE A 34 8.891 -7.695 -3.971 1.00 0.00 H new ATOM 0 HB ILE A 34 9.383 -6.142 -5.795 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.017 -4.582 -4.709 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.687 -4.055 -4.778 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.395 -6.515 -7.199 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.812 -7.963 -6.252 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.452 -6.932 -5.748 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.364 -3.013 -6.552 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.607 -4.081 -7.245 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.912 -4.617 -7.175 1.00 0.00 H new ATOM 514 N HIS A 35 8.810 -4.876 -2.341 1.00 0.00 N ATOM 515 CA HIS A 35 9.579 -3.972 -1.492 1.00 0.00 C ATOM 516 C HIS A 35 9.711 -4.534 -0.080 1.00 0.00 C ATOM 517 O HIS A 35 10.517 -4.054 0.719 1.00 0.00 O ATOM 518 CB HIS A 35 8.916 -2.595 -1.445 1.00 0.00 C ATOM 519 CG HIS A 35 8.683 -1.996 -2.798 1.00 0.00 C ATOM 520 ND1 HIS A 35 7.534 -1.742 -3.467 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 9.706 -1.586 -3.626 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 7.880 -1.186 -4.674 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 9.196 -1.103 -4.745 1.00 0.00 N flip ATOM 0 H HIS A 35 7.801 -4.726 -2.312 1.00 0.00 H new ATOM 0 HA HIS A 35 10.577 -3.872 -1.920 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.962 -2.678 -0.924 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.541 -1.920 -0.860 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.587 -1.929 -3.136 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.759 -1.650 -3.396 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.188 -0.868 -5.440 1.00 0.00 H new ATOM 531 N THR A 36 8.914 -5.554 0.223 1.00 0.00 N ATOM 532 CA THR A 36 8.941 -6.180 1.539 1.00 0.00 C ATOM 533 C THR A 36 9.908 -7.358 1.568 1.00 0.00 C ATOM 534 O THR A 36 10.075 -8.062 0.573 1.00 0.00 O ATOM 535 CB THR A 36 7.541 -6.670 1.957 1.00 0.00 C ATOM 536 OG1 THR A 36 7.194 -7.847 1.219 1.00 0.00 O ATOM 537 CG2 THR A 36 6.497 -5.590 1.719 1.00 0.00 C ATOM 0 H THR A 36 8.242 -5.964 -0.425 1.00 0.00 H new ATOM 0 HA THR A 36 9.278 -5.419 2.244 1.00 0.00 H new ATOM 0 HB THR A 36 7.564 -6.903 3.022 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.511 -7.760 0.296 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.517 -5.959 2.021 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.748 -4.706 2.304 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.476 -5.331 0.660 1.00 0.00 H new