USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=12 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= -3.91 USER MOD Set 1.2: A 18 CYS SG : rot -58:sc= -2.45 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 146:sc= -0.257 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -4.98 K(o=-14,f=-16!) USER MOD Set 1.5: A 35 HIS :FLIP no HE2:sc= -2.84 F(o=-16!,f=-14) 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= -0.637 K(o=-0.64,f=-1.8) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.234 USER MOD Single : A 30 THR OG1 : rot 102:sc= 1.28 USER MOD Single : A 32 GLN :FLIP amide:sc= -3.54! F(o=-4.3,f=-3.5!) USER MOD Single : A 36 THR OG1 : rot -51:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 11 -7.756 3.647 -9.638 1.00 0.00 N ATOM 118 CA LYS A 11 -6.381 3.400 -9.220 1.00 0.00 C ATOM 119 C LYS A 11 -5.849 4.560 -8.385 1.00 0.00 C ATOM 120 O LYS A 11 -4.776 5.104 -8.647 1.00 0.00 O ATOM 121 CB LYS A 11 -5.486 3.185 -10.443 1.00 0.00 C ATOM 122 CG LYS A 11 -6.004 2.123 -11.397 1.00 0.00 C ATOM 123 CD LYS A 11 -4.868 1.427 -12.127 1.00 0.00 C ATOM 124 CE LYS A 11 -5.372 0.660 -13.340 1.00 0.00 C ATOM 125 NZ LYS A 11 -4.321 -0.229 -13.910 1.00 0.00 N ATOM 0 HA LYS A 11 -6.370 2.499 -8.606 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.388 4.128 -10.981 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.488 2.904 -10.107 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.586 1.387 -10.842 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.677 2.581 -12.122 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.131 2.165 -12.443 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.362 0.742 -11.446 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.239 0.063 -13.058 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.705 1.364 -14.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.703 -0.734 -14.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.504 0.343 -14.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.021 -0.918 -13.191 1.00 0.00 H new ATOM 139 N PRO A 12 -6.615 4.948 -7.354 1.00 0.00 N ATOM 140 CA PRO A 12 -6.239 6.047 -6.459 1.00 0.00 C ATOM 141 C PRO A 12 -5.053 5.690 -5.570 1.00 0.00 C ATOM 142 O PRO A 12 -4.270 6.558 -5.185 1.00 0.00 O ATOM 143 CB PRO A 12 -7.497 6.260 -5.612 1.00 0.00 C ATOM 144 CG PRO A 12 -8.197 4.945 -5.636 1.00 0.00 C ATOM 145 CD PRO A 12 -7.906 4.345 -6.984 1.00 0.00 C ATOM 0 HA PRO A 12 -5.924 6.933 -7.011 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.243 6.555 -4.594 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.124 7.050 -6.026 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.839 4.298 -4.835 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.270 5.071 -5.488 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.842 3.258 -6.935 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.684 4.586 -7.708 1.00 0.00 H new ATOM 153 N TYR A 13 -4.925 4.407 -5.248 1.00 0.00 N ATOM 154 CA TYR A 13 -3.835 3.936 -4.403 1.00 0.00 C ATOM 155 C TYR A 13 -2.524 3.885 -5.182 1.00 0.00 C ATOM 156 O TYR A 13 -2.379 3.109 -6.127 1.00 0.00 O ATOM 157 CB TYR A 13 -4.160 2.552 -3.839 1.00 0.00 C ATOM 158 CG TYR A 13 -5.136 2.583 -2.684 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.116 3.564 -2.604 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.077 1.631 -1.674 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.009 3.597 -1.550 1.00 0.00 C ATOM 162 CE2 TYR A 13 -5.967 1.655 -0.618 1.00 0.00 C ATOM 163 CZ TYR A 13 -6.931 2.640 -0.560 1.00 0.00 C ATOM 164 OH TYR A 13 -7.819 2.668 0.491 1.00 0.00 O ATOM 0 H TYR A 13 -5.563 3.675 -5.560 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.719 4.639 -3.578 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.572 1.932 -4.635 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.236 2.077 -3.510 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.181 4.314 -3.379 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.323 0.859 -1.715 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.764 4.368 -1.502 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.908 0.906 0.158 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.629 1.924 1.100 1.00 0.00 H new ATOM 174 N LYS A 14 -1.571 4.717 -4.779 1.00 0.00 N ATOM 175 CA LYS A 14 -0.270 4.768 -5.436 1.00 0.00 C ATOM 176 C LYS A 14 0.824 4.231 -4.519 1.00 0.00 C ATOM 177 O LYS A 14 0.944 4.651 -3.367 1.00 0.00 O ATOM 178 CB LYS A 14 0.058 6.203 -5.854 1.00 0.00 C ATOM 179 CG LYS A 14 1.504 6.398 -6.276 1.00 0.00 C ATOM 180 CD LYS A 14 1.668 7.628 -7.153 1.00 0.00 C ATOM 181 CE LYS A 14 3.107 8.121 -7.159 1.00 0.00 C ATOM 182 NZ LYS A 14 3.255 9.391 -7.922 1.00 0.00 N ATOM 0 H LYS A 14 -1.675 5.366 -3.999 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.315 4.139 -6.325 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.594 6.490 -6.679 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.163 6.874 -5.024 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.132 6.495 -5.391 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.848 5.516 -6.816 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.358 7.394 -8.172 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.012 8.421 -6.795 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.443 8.272 -6.133 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.751 7.358 -7.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.250 9.694 -7.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.958 9.241 -8.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.661 10.127 -7.490 1.00 0.00 H new ATOM 196 N CYS A 15 1.621 3.303 -5.037 1.00 0.00 N ATOM 197 CA CYS A 15 2.707 2.709 -4.265 1.00 0.00 C ATOM 198 C CYS A 15 3.814 3.728 -4.011 1.00 0.00 C ATOM 199 O CYS A 15 4.589 4.056 -4.909 1.00 0.00 O ATOM 200 CB CYS A 15 3.276 1.493 -4.999 1.00 0.00 C ATOM 201 SG CYS A 15 4.526 0.570 -4.048 1.00 0.00 S ATOM 0 H CYS A 15 1.536 2.946 -5.988 1.00 0.00 H new ATOM 0 HA CYS A 15 2.304 2.389 -3.304 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.458 0.819 -5.253 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.720 1.823 -5.938 1.00 0.00 H new ATOM 0 HG CYS A 15 4.947 -0.440 -4.750 1.00 0.00 H new ATOM 206 N TYR A 16 3.881 4.225 -2.780 1.00 0.00 N ATOM 207 CA TYR A 16 4.891 5.208 -2.408 1.00 0.00 C ATOM 208 C TYR A 16 6.290 4.601 -2.464 1.00 0.00 C ATOM 209 O TYR A 16 7.290 5.312 -2.383 1.00 0.00 O ATOM 210 CB TYR A 16 4.614 5.748 -1.003 1.00 0.00 C ATOM 211 CG TYR A 16 3.162 6.095 -0.764 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.410 6.733 -1.743 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.543 5.786 0.441 1.00 0.00 C ATOM 214 CE1 TYR A 16 1.083 7.053 -1.528 1.00 0.00 C ATOM 215 CE2 TYR A 16 1.216 6.100 0.663 1.00 0.00 C ATOM 216 CZ TYR A 16 0.490 6.734 -0.324 1.00 0.00 C ATOM 217 OH TYR A 16 -0.831 7.050 -0.106 1.00 0.00 O ATOM 0 H TYR A 16 3.248 3.963 -2.024 1.00 0.00 H new ATOM 0 HA TYR A 16 4.842 6.029 -3.123 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.927 5.005 -0.269 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.223 6.636 -0.837 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.870 6.983 -2.688 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.109 5.292 1.217 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.513 7.550 -2.299 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.749 5.850 1.604 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.094 6.756 0.791 1.00 0.00 H new ATOM 227 N GLU A 17 6.349 3.280 -2.604 1.00 0.00 N ATOM 228 CA GLU A 17 7.624 2.576 -2.672 1.00 0.00 C ATOM 229 C GLU A 17 8.296 2.796 -4.024 1.00 0.00 C ATOM 230 O GLU A 17 9.466 3.175 -4.095 1.00 0.00 O ATOM 231 CB GLU A 17 7.420 1.080 -2.429 1.00 0.00 C ATOM 232 CG GLU A 17 6.482 0.773 -1.273 1.00 0.00 C ATOM 233 CD GLU A 17 6.749 -0.582 -0.648 1.00 0.00 C ATOM 234 OE1 GLU A 17 7.642 -0.670 0.221 1.00 0.00 O ATOM 235 OE2 GLU A 17 6.065 -1.556 -1.028 1.00 0.00 O ATOM 0 H GLU A 17 5.529 2.677 -2.672 1.00 0.00 H new ATOM 0 HA GLU A 17 8.273 2.978 -1.894 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.026 0.624 -3.337 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.387 0.617 -2.234 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.585 1.546 -0.512 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.452 0.809 -1.627 1.00 0.00 H new ATOM 242 N CYS A 18 7.548 2.555 -5.096 1.00 0.00 N ATOM 243 CA CYS A 18 8.070 2.725 -6.446 1.00 0.00 C ATOM 244 C CYS A 18 7.297 3.806 -7.196 1.00 0.00 C ATOM 245 O CYS A 18 7.876 4.591 -7.946 1.00 0.00 O ATOM 246 CB CYS A 18 7.994 1.403 -7.214 1.00 0.00 C ATOM 247 SG CYS A 18 6.297 0.848 -7.573 1.00 0.00 S ATOM 0 H CYS A 18 6.578 2.241 -5.055 1.00 0.00 H new ATOM 0 HA CYS A 18 9.112 3.035 -6.370 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.536 1.509 -8.153 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.503 0.631 -6.638 1.00 0.00 H new ATOM 0 HG CYS A 18 5.636 0.727 -6.460 1.00 0.00 H new ATOM 252 N GLY A 19 5.984 3.840 -6.987 1.00 0.00 N ATOM 253 CA GLY A 19 5.153 4.829 -7.649 1.00 0.00 C ATOM 254 C GLY A 19 4.041 4.199 -8.463 1.00 0.00 C ATOM 255 O GLY A 19 3.393 4.869 -9.267 1.00 0.00 O ATOM 0 H GLY A 19 5.481 3.201 -6.371 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.720 5.494 -6.902 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.774 5.443 -8.301 1.00 0.00 H new ATOM 259 N LYS A 20 3.818 2.905 -8.257 1.00 0.00 N ATOM 260 CA LYS A 20 2.777 2.183 -8.978 1.00 0.00 C ATOM 261 C LYS A 20 1.391 2.663 -8.558 1.00 0.00 C ATOM 262 O LYS A 20 1.260 3.531 -7.695 1.00 0.00 O ATOM 263 CB LYS A 20 2.904 0.679 -8.729 1.00 0.00 C ATOM 264 CG LYS A 20 4.025 0.024 -9.518 1.00 0.00 C ATOM 265 CD LYS A 20 3.529 -0.510 -10.851 1.00 0.00 C ATOM 266 CE LYS A 20 3.059 -1.952 -10.734 1.00 0.00 C ATOM 267 NZ LYS A 20 4.174 -2.917 -10.940 1.00 0.00 N ATOM 0 H LYS A 20 4.345 2.335 -7.596 1.00 0.00 H new ATOM 0 HA LYS A 20 2.904 2.381 -10.042 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.072 0.508 -7.666 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.961 0.196 -8.985 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.822 0.747 -9.689 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.454 -0.791 -8.935 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.710 0.113 -11.211 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.328 -0.445 -11.590 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.618 -2.111 -9.750 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.276 -2.140 -11.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.026 -3.752 -10.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.200 -3.210 -11.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.076 -2.464 -10.688 1.00 0.00 H new ATOM 281 N ALA A 21 0.360 2.092 -9.172 1.00 0.00 N ATOM 282 CA ALA A 21 -1.015 2.459 -8.859 1.00 0.00 C ATOM 283 C ALA A 21 -1.904 1.224 -8.758 1.00 0.00 C ATOM 284 O ALA A 21 -1.580 0.168 -9.302 1.00 0.00 O ATOM 285 CB ALA A 21 -1.557 3.417 -9.908 1.00 0.00 C ATOM 0 H ALA A 21 0.451 1.373 -9.890 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.020 2.958 -7.890 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.585 3.683 -9.662 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.944 4.318 -9.929 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.531 2.938 -10.887 1.00 0.00 H new ATOM 291 N PHE A 22 -3.025 1.363 -8.058 1.00 0.00 N ATOM 292 CA PHE A 22 -3.960 0.257 -7.885 1.00 0.00 C ATOM 293 C PHE A 22 -5.329 0.767 -7.446 1.00 0.00 C ATOM 294 O PHE A 22 -5.434 1.777 -6.751 1.00 0.00 O ATOM 295 CB PHE A 22 -3.420 -0.738 -6.856 1.00 0.00 C ATOM 296 CG PHE A 22 -1.992 -1.137 -7.098 1.00 0.00 C ATOM 297 CD1 PHE A 22 -0.951 -0.382 -6.583 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.692 -2.266 -7.843 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.364 -0.746 -6.804 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.379 -2.635 -8.067 1.00 0.00 C ATOM 301 CZ PHE A 22 0.650 -1.874 -7.548 1.00 0.00 C ATOM 0 H PHE A 22 -3.308 2.230 -7.601 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.070 -0.247 -8.845 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.503 -0.300 -5.861 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.045 -1.631 -6.864 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.169 0.502 -6.002 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.492 -2.864 -8.253 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.166 -0.149 -6.396 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.158 -3.518 -8.648 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.676 -2.160 -7.724 1.00 0.00 H new ATOM 311 N ARG A 23 -6.377 0.060 -7.859 1.00 0.00 N ATOM 312 CA ARG A 23 -7.740 0.442 -7.511 1.00 0.00 C ATOM 313 C ARG A 23 -7.987 0.272 -6.015 1.00 0.00 C ATOM 314 O ARG A 23 -8.306 1.233 -5.314 1.00 0.00 O ATOM 315 CB ARG A 23 -8.745 -0.398 -8.303 1.00 0.00 C ATOM 316 CG ARG A 23 -8.600 -0.260 -9.810 1.00 0.00 C ATOM 317 CD ARG A 23 -9.917 -0.525 -10.522 1.00 0.00 C ATOM 318 NE ARG A 23 -10.000 0.179 -11.799 1.00 0.00 N ATOM 319 CZ ARG A 23 -9.482 -0.286 -12.930 1.00 0.00 C ATOM 320 NH1 ARG A 23 -8.848 -1.450 -12.943 1.00 0.00 N ATOM 321 NH2 ARG A 23 -9.599 0.413 -14.052 1.00 0.00 N ATOM 0 H ARG A 23 -6.308 -0.779 -8.434 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.873 1.493 -7.767 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.625 -1.446 -8.029 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.755 -0.107 -8.015 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.249 0.743 -10.053 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.844 -0.958 -10.169 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.029 -1.596 -10.691 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.744 -0.215 -9.883 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.482 1.077 -11.824 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.757 -1.991 -12.083 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.451 -1.805 -13.813 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.087 1.309 -14.046 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.201 0.055 -14.920 1.00 0.00 H new ATOM 335 N THR A 24 -7.838 -0.957 -5.531 1.00 0.00 N ATOM 336 CA THR A 24 -8.047 -1.253 -4.120 1.00 0.00 C ATOM 337 C THR A 24 -6.719 -1.450 -3.397 1.00 0.00 C ATOM 338 O THR A 24 -5.650 -1.291 -3.989 1.00 0.00 O ATOM 339 CB THR A 24 -8.912 -2.514 -3.932 1.00 0.00 C ATOM 340 OG1 THR A 24 -8.130 -3.687 -4.185 1.00 0.00 O ATOM 341 CG2 THR A 24 -10.114 -2.489 -4.863 1.00 0.00 C ATOM 0 H THR A 24 -7.573 -1.764 -6.096 1.00 0.00 H new ATOM 0 HA THR A 24 -8.568 -0.397 -3.692 1.00 0.00 H new ATOM 0 HB THR A 24 -9.270 -2.532 -2.903 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.687 -4.484 -4.062 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.710 -3.389 -4.712 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.723 -1.611 -4.648 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.772 -2.449 -5.897 1.00 0.00 H new ATOM 349 N ARG A 25 -6.793 -1.796 -2.116 1.00 0.00 N ATOM 350 CA ARG A 25 -5.595 -2.014 -1.313 1.00 0.00 C ATOM 351 C ARG A 25 -4.929 -3.337 -1.678 1.00 0.00 C ATOM 352 O ARG A 25 -3.765 -3.368 -2.077 1.00 0.00 O ATOM 353 CB ARG A 25 -5.945 -2.000 0.176 1.00 0.00 C ATOM 354 CG ARG A 25 -4.761 -2.294 1.082 1.00 0.00 C ATOM 355 CD ARG A 25 -3.690 -1.221 0.965 1.00 0.00 C ATOM 356 NE ARG A 25 -2.731 -1.283 2.066 1.00 0.00 N ATOM 357 CZ ARG A 25 -1.489 -0.820 1.985 1.00 0.00 C ATOM 358 NH1 ARG A 25 -1.056 -0.265 0.861 1.00 0.00 N ATOM 359 NH2 ARG A 25 -0.676 -0.912 3.030 1.00 0.00 N ATOM 0 H ARG A 25 -7.669 -1.931 -1.612 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.895 -1.205 -1.523 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.356 -1.024 0.435 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.727 -2.736 0.364 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.100 -2.360 2.116 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.336 -3.264 0.824 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.163 -1.337 0.018 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.161 -0.238 0.950 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.032 -1.705 2.945 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.678 -0.193 0.055 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.101 0.090 0.802 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.005 -1.339 3.896 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.278 -0.556 2.967 1.00 0.00 H new ATOM 373 N SER A 26 -5.676 -4.428 -1.539 1.00 0.00 N ATOM 374 CA SER A 26 -5.156 -5.754 -1.850 1.00 0.00 C ATOM 375 C SER A 26 -4.369 -5.737 -3.157 1.00 0.00 C ATOM 376 O SER A 26 -3.303 -6.343 -3.260 1.00 0.00 O ATOM 377 CB SER A 26 -6.301 -6.764 -1.944 1.00 0.00 C ATOM 378 OG SER A 26 -5.811 -8.094 -1.927 1.00 0.00 O ATOM 0 H SER A 26 -6.643 -4.419 -1.213 1.00 0.00 H new ATOM 0 HA SER A 26 -4.483 -6.051 -1.046 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.990 -6.616 -1.112 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.866 -6.593 -2.860 1.00 0.00 H new ATOM 0 HG SER A 26 -6.562 -8.720 -1.987 1.00 0.00 H new ATOM 384 N ASN A 27 -4.904 -5.038 -4.153 1.00 0.00 N ATOM 385 CA ASN A 27 -4.252 -4.942 -5.454 1.00 0.00 C ATOM 386 C ASN A 27 -2.925 -4.197 -5.344 1.00 0.00 C ATOM 387 O ASN A 27 -1.985 -4.468 -6.093 1.00 0.00 O ATOM 388 CB ASN A 27 -5.167 -4.232 -6.454 1.00 0.00 C ATOM 389 CG ASN A 27 -4.748 -4.471 -7.892 1.00 0.00 C ATOM 390 OD1 ASN A 27 -4.546 -3.527 -8.656 1.00 0.00 O ATOM 391 ND2 ASN A 27 -4.617 -5.738 -8.266 1.00 0.00 N ATOM 0 H ASN A 27 -5.786 -4.530 -4.084 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.052 -5.953 -5.808 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.191 -4.578 -6.315 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.162 -3.161 -6.250 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.338 -5.962 -9.221 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.795 -6.488 -7.598 1.00 0.00 H new ATOM 398 N LEU A 28 -2.855 -3.259 -4.407 1.00 0.00 N ATOM 399 CA LEU A 28 -1.643 -2.475 -4.197 1.00 0.00 C ATOM 400 C LEU A 28 -0.639 -3.242 -3.343 1.00 0.00 C ATOM 401 O LEU A 28 0.470 -3.540 -3.785 1.00 0.00 O ATOM 402 CB LEU A 28 -1.984 -1.141 -3.531 1.00 0.00 C ATOM 403 CG LEU A 28 -0.872 -0.505 -2.695 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.333 -0.185 -3.566 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.379 0.750 -2.000 1.00 0.00 C ATOM 0 H LEU A 28 -3.624 -3.022 -3.780 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.191 -2.283 -5.170 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.277 -0.434 -4.308 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.853 -1.289 -2.890 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.563 -1.219 -1.931 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.114 0.267 -2.955 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.710 -1.103 -4.017 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.039 0.511 -4.352 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.575 1.189 -1.410 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.715 1.469 -2.747 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.211 0.492 -1.345 1.00 0.00 H new ATOM 417 N THR A 29 -1.037 -3.560 -2.114 1.00 0.00 N ATOM 418 CA THR A 29 -0.173 -4.293 -1.197 1.00 0.00 C ATOM 419 C THR A 29 0.397 -5.543 -1.859 1.00 0.00 C ATOM 420 O THR A 29 1.588 -5.833 -1.741 1.00 0.00 O ATOM 421 CB THR A 29 -0.929 -4.703 0.080 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.232 -3.543 0.864 1.00 0.00 O ATOM 423 CG2 THR A 29 -0.106 -5.679 0.907 1.00 0.00 C ATOM 0 H THR A 29 -1.952 -3.321 -1.732 1.00 0.00 H new ATOM 0 HA THR A 29 0.643 -3.623 -0.928 1.00 0.00 H new ATOM 0 HB THR A 29 -1.856 -5.194 -0.216 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.714 -3.812 1.674 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.661 -5.954 1.804 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.098 -6.573 0.318 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.836 -5.210 1.192 1.00 0.00 H new ATOM 431 N THR A 30 -0.461 -6.281 -2.558 1.00 0.00 N ATOM 432 CA THR A 30 -0.042 -7.499 -3.238 1.00 0.00 C ATOM 433 C THR A 30 1.207 -7.260 -4.077 1.00 0.00 C ATOM 434 O THR A 30 2.009 -8.170 -4.290 1.00 0.00 O ATOM 435 CB THR A 30 -1.159 -8.047 -4.146 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.179 -8.663 -3.352 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.603 -9.057 -5.139 1.00 0.00 C ATOM 0 H THR A 30 -1.450 -6.055 -2.667 1.00 0.00 H new ATOM 0 HA THR A 30 0.180 -8.233 -2.463 1.00 0.00 H new ATOM 0 HB THR A 30 -1.587 -7.212 -4.702 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.941 -8.053 -3.268 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.410 -9.430 -5.769 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.152 -8.577 -5.762 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.151 -9.889 -4.598 1.00 0.00 H new ATOM 445 N HIS A 31 1.368 -6.028 -4.552 1.00 0.00 N ATOM 446 CA HIS A 31 2.523 -5.668 -5.368 1.00 0.00 C ATOM 447 C HIS A 31 3.650 -5.116 -4.500 1.00 0.00 C ATOM 448 O HIS A 31 4.827 -5.330 -4.788 1.00 0.00 O ATOM 449 CB HIS A 31 2.125 -4.638 -6.425 1.00 0.00 C ATOM 450 CG HIS A 31 3.241 -3.717 -6.813 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.120 -3.990 -7.840 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.618 -2.520 -6.306 1.00 0.00 C ATOM 453 CE1 HIS A 31 4.990 -3.002 -7.947 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.707 -2.096 -7.028 1.00 0.00 N ATOM 0 H HIS A 31 0.714 -5.263 -4.386 1.00 0.00 H new ATOM 0 HA HIS A 31 2.881 -6.569 -5.867 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.770 -5.160 -7.314 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.291 -4.046 -6.048 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.150 -1.996 -5.486 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.796 -2.945 -8.664 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.214 -1.224 -6.879 1.00 0.00 H new ATOM 462 N GLN A 32 3.280 -4.406 -3.440 1.00 0.00 N ATOM 463 CA GLN A 32 4.261 -3.822 -2.532 1.00 0.00 C ATOM 464 C GLN A 32 5.156 -4.901 -1.931 1.00 0.00 C ATOM 465 O GLN A 32 6.213 -4.606 -1.373 1.00 0.00 O ATOM 466 CB GLN A 32 3.558 -3.047 -1.417 1.00 0.00 C ATOM 467 CG GLN A 32 2.888 -1.768 -1.894 1.00 0.00 C ATOM 468 CD GLN A 32 2.869 -0.688 -0.831 1.00 0.00 C ATOM 469 OE1 GLN A 32 1.716 -0.054 -0.651 1.00 0.00 O flip ATOM 470 NE2 GLN A 32 3.880 -0.425 -0.178 1.00 0.00 N flip ATOM 0 H GLN A 32 2.309 -4.221 -3.188 1.00 0.00 H new ATOM 0 HA GLN A 32 4.884 -3.135 -3.104 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.808 -3.690 -0.956 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.285 -2.800 -0.643 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.410 -1.396 -2.775 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.865 -1.990 -2.199 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.745 -0.937 -0.349 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.852 0.305 0.534 1.00 0.00 H new ATOM 479 N VAL A 33 4.726 -6.153 -2.049 1.00 0.00 N ATOM 480 CA VAL A 33 5.488 -7.277 -1.518 1.00 0.00 C ATOM 481 C VAL A 33 6.916 -7.274 -2.053 1.00 0.00 C ATOM 482 O VAL A 33 7.845 -7.709 -1.372 1.00 0.00 O ATOM 483 CB VAL A 33 4.824 -8.622 -1.867 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.566 -9.772 -1.206 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.359 -8.614 -1.455 1.00 0.00 C ATOM 0 H VAL A 33 3.853 -6.415 -2.508 1.00 0.00 H new ATOM 0 HA VAL A 33 5.508 -7.161 -0.434 1.00 0.00 H new ATOM 0 HB VAL A 33 4.874 -8.763 -2.947 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.082 -10.714 -1.464 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.599 -9.787 -1.555 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.550 -9.641 -0.124 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.904 -9.572 -1.709 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.284 -8.450 -0.380 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.837 -7.814 -1.981 1.00 0.00 H new ATOM 495 N ILE A 34 7.083 -6.780 -3.275 1.00 0.00 N ATOM 496 CA ILE A 34 8.398 -6.719 -3.901 1.00 0.00 C ATOM 497 C ILE A 34 9.346 -5.831 -3.102 1.00 0.00 C ATOM 498 O ILE A 34 10.563 -6.013 -3.139 1.00 0.00 O ATOM 499 CB ILE A 34 8.310 -6.190 -5.344 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.881 -4.721 -5.347 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.340 -7.032 -6.159 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.642 -4.164 -6.733 1.00 0.00 C ATOM 0 H ILE A 34 6.324 -6.416 -3.851 1.00 0.00 H new ATOM 0 HA ILE A 34 8.787 -7.737 -3.919 1.00 0.00 H new ATOM 0 HB ILE A 34 9.296 -6.262 -5.802 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.969 -4.616 -4.760 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.649 -4.126 -4.852 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.289 -6.645 -7.177 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.685 -8.066 -6.181 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.350 -6.989 -5.704 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.341 -3.119 -6.658 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.559 -4.237 -7.317 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.853 -4.735 -7.223 1.00 0.00 H new ATOM 514 N HIS A 35 8.780 -4.869 -2.380 1.00 0.00 N ATOM 515 CA HIS A 35 9.575 -3.954 -1.569 1.00 0.00 C ATOM 516 C HIS A 35 9.725 -4.479 -0.145 1.00 0.00 C ATOM 517 O HIS A 35 10.514 -3.955 0.642 1.00 0.00 O ATOM 518 CB HIS A 35 8.930 -2.567 -1.548 1.00 0.00 C ATOM 519 CG HIS A 35 8.674 -2.005 -2.912 1.00 0.00 C ATOM 520 ND1 HIS A 35 7.514 -1.765 -3.568 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 9.683 -1.619 -3.769 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 7.840 -1.243 -4.795 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 9.155 -1.165 -4.891 1.00 0.00 N flip ATOM 0 H HIS A 35 7.774 -4.703 -2.340 1.00 0.00 H new ATOM 0 HA HIS A 35 10.566 -3.880 -2.016 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.987 -2.622 -1.004 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.576 -1.883 -0.998 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.573 -1.940 -3.216 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.740 -1.679 -3.556 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.136 -0.945 -5.558 1.00 0.00 H new ATOM 531 N THR A 36 8.963 -5.519 0.181 1.00 0.00 N ATOM 532 CA THR A 36 9.010 -6.114 1.510 1.00 0.00 C ATOM 533 C THR A 36 9.997 -7.275 1.558 1.00 0.00 C ATOM 534 O THR A 36 9.741 -8.293 2.199 1.00 0.00 O ATOM 535 CB THR A 36 7.622 -6.616 1.950 1.00 0.00 C ATOM 536 OG1 THR A 36 7.316 -7.851 1.292 1.00 0.00 O ATOM 537 CG2 THR A 36 6.548 -5.587 1.632 1.00 0.00 C ATOM 0 H THR A 36 8.306 -5.966 -0.458 1.00 0.00 H new ATOM 0 HA THR A 36 9.339 -5.333 2.195 1.00 0.00 H new ATOM 0 HB THR A 36 7.643 -6.775 3.028 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.454 -7.750 0.327 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.577 -5.964 1.952 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.767 -4.658 2.158 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.529 -5.401 0.558 1.00 0.00 H new