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= -2.41 USER MOD Set 1.2: A 18 CYS SG : rot -56:sc= -0.38 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.37 K(o=-8,f=-12!) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -2.88 F(o=-9.6,f=-8) 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= -0.117 K(o=-0.12,f=-2.6!) USER MOD Single : A 29 THR OG1 : rot 180:sc= -1.3 USER MOD Single : A 30 THR OG1 : rot 87:sc= 0.257 USER MOD Single : A 32 GLN : amide:sc= -3.2 X(o=-3.2,f=-2.9!) USER MOD Single : A 36 THR OG1 : rot -13:sc= 0.993 USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 11 -7.828 3.770 -9.688 1.00 0.00 N ATOM 118 CA LYS A 11 -6.436 3.562 -9.306 1.00 0.00 C ATOM 119 C LYS A 11 -5.942 4.695 -8.411 1.00 0.00 C ATOM 120 O LYS A 11 -4.884 5.280 -8.639 1.00 0.00 O ATOM 121 CB LYS A 11 -5.553 3.459 -10.551 1.00 0.00 C ATOM 122 CG LYS A 11 -6.135 2.571 -11.638 1.00 0.00 C ATOM 123 CD LYS A 11 -5.042 1.893 -12.448 1.00 0.00 C ATOM 124 CE LYS A 11 -5.615 1.162 -13.653 1.00 0.00 C ATOM 125 NZ LYS A 11 -5.677 2.038 -14.855 1.00 0.00 N ATOM 0 HA LYS A 11 -6.375 2.628 -8.747 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.393 4.458 -10.957 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.576 3.072 -10.262 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.777 1.815 -11.186 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.763 3.168 -12.300 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.320 2.638 -12.782 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.503 1.188 -11.815 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.002 0.287 -13.872 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.615 0.799 -13.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.073 1.503 -15.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.282 2.860 -14.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.719 2.364 -15.097 1.00 0.00 H new ATOM 139 N PRO A 12 -6.725 5.011 -7.369 1.00 0.00 N ATOM 140 CA PRO A 12 -6.386 6.074 -6.419 1.00 0.00 C ATOM 141 C PRO A 12 -5.195 5.708 -5.539 1.00 0.00 C ATOM 142 O PRO A 12 -4.422 6.575 -5.132 1.00 0.00 O ATOM 143 CB PRO A 12 -7.654 6.211 -5.572 1.00 0.00 C ATOM 144 CG PRO A 12 -8.316 4.880 -5.664 1.00 0.00 C ATOM 145 CD PRO A 12 -8.001 4.354 -7.038 1.00 0.00 C ATOM 0 HA PRO A 12 -6.093 6.994 -6.925 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.415 6.464 -4.539 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.301 7.002 -5.952 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.944 4.205 -4.893 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.392 4.969 -5.518 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.907 3.268 -7.041 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.782 4.608 -7.755 1.00 0.00 H new ATOM 153 N TYR A 13 -5.053 4.419 -5.250 1.00 0.00 N ATOM 154 CA TYR A 13 -3.958 3.939 -4.417 1.00 0.00 C ATOM 155 C TYR A 13 -2.648 3.916 -5.200 1.00 0.00 C ATOM 156 O TYR A 13 -2.522 3.214 -6.203 1.00 0.00 O ATOM 157 CB TYR A 13 -4.270 2.540 -3.884 1.00 0.00 C ATOM 158 CG TYR A 13 -5.242 2.537 -2.725 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.308 3.427 -2.686 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.093 1.645 -1.671 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.198 3.428 -1.629 1.00 0.00 C ATOM 162 CE2 TYR A 13 -5.979 1.638 -0.611 1.00 0.00 C ATOM 163 CZ TYR A 13 -7.030 2.532 -0.594 1.00 0.00 C ATOM 164 OH TYR A 13 -7.914 2.529 0.460 1.00 0.00 O ATOM 0 H TYR A 13 -5.683 3.688 -5.581 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.847 4.624 -3.577 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.680 1.935 -4.693 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.341 2.064 -3.570 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.443 4.130 -3.495 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.271 0.945 -1.680 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.021 4.127 -1.613 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.850 0.937 0.200 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.654 1.837 1.103 1.00 0.00 H new ATOM 174 N LYS A 14 -1.674 4.689 -4.732 1.00 0.00 N ATOM 175 CA LYS A 14 -0.372 4.758 -5.385 1.00 0.00 C ATOM 176 C LYS A 14 0.727 4.236 -4.464 1.00 0.00 C ATOM 177 O LYS A 14 0.850 4.670 -3.319 1.00 0.00 O ATOM 178 CB LYS A 14 -0.062 6.199 -5.799 1.00 0.00 C ATOM 179 CG LYS A 14 1.404 6.439 -6.115 1.00 0.00 C ATOM 180 CD LYS A 14 1.598 7.700 -6.940 1.00 0.00 C ATOM 181 CE LYS A 14 3.032 8.201 -6.864 1.00 0.00 C ATOM 182 NZ LYS A 14 3.231 9.144 -5.730 1.00 0.00 N ATOM 0 H LYS A 14 -1.762 5.277 -3.903 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.406 4.129 -6.275 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.660 6.453 -6.674 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.367 6.872 -4.998 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.969 6.520 -5.186 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.805 5.583 -6.658 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.336 7.500 -7.979 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.921 8.477 -6.584 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.708 7.353 -6.754 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.293 8.697 -7.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.221 9.462 -5.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.605 9.966 -5.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.006 8.663 -4.835 1.00 0.00 H new ATOM 196 N CYS A 15 1.523 3.301 -4.972 1.00 0.00 N ATOM 197 CA CYS A 15 2.612 2.720 -4.197 1.00 0.00 C ATOM 198 C CYS A 15 3.699 3.756 -3.923 1.00 0.00 C ATOM 199 O CYS A 15 4.409 4.182 -4.834 1.00 0.00 O ATOM 200 CB CYS A 15 3.210 1.522 -4.937 1.00 0.00 C ATOM 201 SG CYS A 15 4.486 0.627 -3.994 1.00 0.00 S ATOM 0 H CYS A 15 1.434 2.930 -5.918 1.00 0.00 H new ATOM 0 HA CYS A 15 2.206 2.384 -3.243 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.408 0.829 -5.192 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.643 1.868 -5.876 1.00 0.00 H new ATOM 0 HG CYS A 15 4.930 -0.369 -4.702 1.00 0.00 H new ATOM 206 N TYR A 16 3.822 4.157 -2.662 1.00 0.00 N ATOM 207 CA TYR A 16 4.819 5.144 -2.268 1.00 0.00 C ATOM 208 C TYR A 16 6.223 4.548 -2.314 1.00 0.00 C ATOM 209 O TYR A 16 7.216 5.260 -2.166 1.00 0.00 O ATOM 210 CB TYR A 16 4.522 5.667 -0.862 1.00 0.00 C ATOM 211 CG TYR A 16 3.076 6.059 -0.655 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.378 6.756 -1.634 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.408 5.733 0.519 1.00 0.00 C ATOM 214 CE1 TYR A 16 1.057 7.117 -1.450 1.00 0.00 C ATOM 215 CE2 TYR A 16 1.087 6.088 0.711 1.00 0.00 C ATOM 216 CZ TYR A 16 0.416 6.780 -0.276 1.00 0.00 C ATOM 217 OH TYR A 16 -0.900 7.137 -0.087 1.00 0.00 O ATOM 0 H TYR A 16 3.243 3.813 -1.896 1.00 0.00 H new ATOM 0 HA TYR A 16 4.771 5.973 -2.974 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.790 4.901 -0.134 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.156 6.531 -0.663 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.877 7.020 -2.555 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.931 5.193 1.295 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.530 7.660 -2.221 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.582 5.825 1.629 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.201 6.823 0.791 1.00 0.00 H new ATOM 227 N GLU A 17 6.296 3.237 -2.522 1.00 0.00 N ATOM 228 CA GLU A 17 7.578 2.545 -2.588 1.00 0.00 C ATOM 229 C GLU A 17 8.245 2.763 -3.943 1.00 0.00 C ATOM 230 O GLU A 17 9.416 3.137 -4.019 1.00 0.00 O ATOM 231 CB GLU A 17 7.388 1.048 -2.335 1.00 0.00 C ATOM 232 CG GLU A 17 6.475 0.740 -1.161 1.00 0.00 C ATOM 233 CD GLU A 17 6.715 -0.640 -0.580 1.00 0.00 C ATOM 234 OE1 GLU A 17 7.559 -0.761 0.332 1.00 0.00 O ATOM 235 OE2 GLU A 17 6.060 -1.599 -1.039 1.00 0.00 O ATOM 0 H GLU A 17 5.483 2.633 -2.648 1.00 0.00 H new ATOM 0 HA GLU A 17 8.225 2.958 -1.814 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.979 0.585 -3.233 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.362 0.592 -2.156 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.625 1.489 -0.383 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.437 0.819 -1.483 1.00 0.00 H new ATOM 242 N CYS A 18 7.492 2.525 -5.011 1.00 0.00 N ATOM 243 CA CYS A 18 8.008 2.693 -6.364 1.00 0.00 C ATOM 244 C CYS A 18 7.256 3.798 -7.100 1.00 0.00 C ATOM 245 O CYS A 18 7.849 4.582 -7.840 1.00 0.00 O ATOM 246 CB CYS A 18 7.896 1.380 -7.142 1.00 0.00 C ATOM 247 SG CYS A 18 6.183 0.841 -7.449 1.00 0.00 S ATOM 0 H CYS A 18 6.521 2.215 -4.966 1.00 0.00 H new ATOM 0 HA CYS A 18 9.058 2.977 -6.293 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.407 1.492 -8.098 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.418 0.598 -6.591 1.00 0.00 H new ATOM 0 HG CYS A 18 5.549 0.746 -6.318 1.00 0.00 H new ATOM 252 N GLY A 19 5.944 3.855 -6.890 1.00 0.00 N ATOM 253 CA GLY A 19 5.132 4.867 -7.540 1.00 0.00 C ATOM 254 C GLY A 19 4.026 4.268 -8.386 1.00 0.00 C ATOM 255 O GLY A 19 3.411 4.960 -9.198 1.00 0.00 O ATOM 0 H GLY A 19 5.429 3.218 -6.281 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.694 5.518 -6.783 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.768 5.491 -8.168 1.00 0.00 H new ATOM 259 N LYS A 20 3.773 2.978 -8.198 1.00 0.00 N ATOM 260 CA LYS A 20 2.734 2.284 -8.951 1.00 0.00 C ATOM 261 C LYS A 20 1.347 2.746 -8.516 1.00 0.00 C ATOM 262 O LYS A 20 1.213 3.606 -7.646 1.00 0.00 O ATOM 263 CB LYS A 20 2.862 0.771 -8.761 1.00 0.00 C ATOM 264 CG LYS A 20 3.901 0.130 -9.665 1.00 0.00 C ATOM 265 CD LYS A 20 3.316 -0.224 -11.022 1.00 0.00 C ATOM 266 CE LYS A 20 4.031 -1.413 -11.644 1.00 0.00 C ATOM 267 NZ LYS A 20 3.865 -1.449 -13.124 1.00 0.00 N ATOM 0 H LYS A 20 4.273 2.391 -7.530 1.00 0.00 H new ATOM 0 HA LYS A 20 2.863 2.524 -10.006 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.119 0.564 -7.722 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.894 0.307 -8.948 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.741 0.812 -9.796 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.292 -0.770 -9.190 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.256 -0.452 -10.914 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.391 0.636 -11.687 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.092 -1.367 -11.399 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.643 -2.336 -11.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.367 -2.274 -13.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.854 -1.518 -13.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.258 -0.580 -13.539 1.00 0.00 H new ATOM 281 N ALA A 21 0.317 2.168 -9.126 1.00 0.00 N ATOM 282 CA ALA A 21 -1.059 2.518 -8.799 1.00 0.00 C ATOM 283 C ALA A 21 -1.937 1.274 -8.717 1.00 0.00 C ATOM 284 O ALA A 21 -1.587 0.219 -9.246 1.00 0.00 O ATOM 285 CB ALA A 21 -1.615 3.492 -9.828 1.00 0.00 C ATOM 0 H ALA A 21 0.410 1.455 -9.849 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.063 2.999 -7.821 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.644 3.745 -9.571 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.010 4.398 -9.835 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.590 3.031 -10.816 1.00 0.00 H new ATOM 291 N PHE A 22 -3.080 1.405 -8.051 1.00 0.00 N ATOM 292 CA PHE A 22 -4.008 0.290 -7.899 1.00 0.00 C ATOM 293 C PHE A 22 -5.395 0.788 -7.504 1.00 0.00 C ATOM 294 O PHE A 22 -5.530 1.707 -6.696 1.00 0.00 O ATOM 295 CB PHE A 22 -3.489 -0.693 -6.848 1.00 0.00 C ATOM 296 CG PHE A 22 -2.060 -1.103 -7.064 1.00 0.00 C ATOM 297 CD1 PHE A 22 -1.022 -0.355 -6.532 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.754 -2.236 -7.801 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.294 -0.729 -6.729 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.441 -2.615 -8.002 1.00 0.00 C ATOM 301 CZ PHE A 22 0.585 -1.861 -7.466 1.00 0.00 C ATOM 0 H PHE A 22 -3.386 2.272 -7.608 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.084 -0.221 -8.859 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.583 -0.240 -5.861 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.118 -1.583 -6.852 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.244 0.531 -5.956 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.551 -2.830 -8.223 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.093 -0.138 -6.308 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.217 -3.501 -8.578 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.612 -2.156 -7.623 1.00 0.00 H new ATOM 311 N ARG A 23 -6.423 0.174 -8.081 1.00 0.00 N ATOM 312 CA ARG A 23 -7.801 0.555 -7.792 1.00 0.00 C ATOM 313 C ARG A 23 -8.099 0.426 -6.301 1.00 0.00 C ATOM 314 O ARG A 23 -8.691 1.320 -5.695 1.00 0.00 O ATOM 315 CB ARG A 23 -8.772 -0.313 -8.594 1.00 0.00 C ATOM 316 CG ARG A 23 -8.240 -0.719 -9.959 1.00 0.00 C ATOM 317 CD ARG A 23 -7.607 -2.101 -9.921 1.00 0.00 C ATOM 318 NE ARG A 23 -6.661 -2.301 -11.016 1.00 0.00 N ATOM 319 CZ ARG A 23 -6.294 -3.497 -11.461 1.00 0.00 C ATOM 320 NH1 ARG A 23 -6.791 -4.595 -10.908 1.00 0.00 N ATOM 321 NH2 ARG A 23 -5.429 -3.597 -12.462 1.00 0.00 N ATOM 0 H ARG A 23 -6.328 -0.589 -8.751 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.932 1.597 -8.083 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.002 -1.211 -8.021 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.708 0.230 -8.725 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.053 -0.710 -10.685 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.504 0.011 -10.296 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.094 -2.238 -8.969 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.388 -2.859 -9.974 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.260 -1.477 -11.463 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.457 -4.522 -10.139 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.507 -5.512 -11.252 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.045 -2.755 -12.890 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.148 -4.516 -12.803 1.00 0.00 H new ATOM 335 N THR A 24 -7.685 -0.693 -5.715 1.00 0.00 N ATOM 336 CA THR A 24 -7.909 -0.941 -4.296 1.00 0.00 C ATOM 337 C THR A 24 -6.591 -1.155 -3.561 1.00 0.00 C ATOM 338 O THR A 24 -5.515 -1.015 -4.142 1.00 0.00 O ATOM 339 CB THR A 24 -8.813 -2.169 -4.076 1.00 0.00 C ATOM 340 OG1 THR A 24 -8.078 -3.370 -4.335 1.00 0.00 O ATOM 341 CG2 THR A 24 -10.035 -2.110 -4.980 1.00 0.00 C ATOM 0 H THR A 24 -7.193 -1.442 -6.201 1.00 0.00 H new ATOM 0 HA THR A 24 -8.406 -0.058 -3.895 1.00 0.00 H new ATOM 0 HB THR A 24 -9.148 -2.166 -3.039 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.659 -4.146 -4.191 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.658 -2.987 -4.807 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.607 -1.209 -4.760 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.716 -2.091 -6.022 1.00 0.00 H new ATOM 349 N ARG A 25 -6.683 -1.497 -2.280 1.00 0.00 N ATOM 350 CA ARG A 25 -5.496 -1.730 -1.465 1.00 0.00 C ATOM 351 C ARG A 25 -4.920 -3.118 -1.730 1.00 0.00 C ATOM 352 O ARG A 25 -3.744 -3.258 -2.067 1.00 0.00 O ATOM 353 CB ARG A 25 -5.834 -1.582 0.020 1.00 0.00 C ATOM 354 CG ARG A 25 -4.674 -1.075 0.861 1.00 0.00 C ATOM 355 CD ARG A 25 -3.614 -2.149 1.052 1.00 0.00 C ATOM 356 NE ARG A 25 -2.400 -1.616 1.665 1.00 0.00 N ATOM 357 CZ ARG A 25 -2.332 -1.205 2.926 1.00 0.00 C ATOM 358 NH1 ARG A 25 -3.404 -1.267 3.705 1.00 0.00 N ATOM 359 NH2 ARG A 25 -1.191 -0.733 3.411 1.00 0.00 N ATOM 0 H ARG A 25 -7.566 -1.619 -1.784 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.747 -0.986 -1.736 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.675 -0.897 0.126 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.158 -2.548 0.408 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.229 -0.204 0.381 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.043 -0.749 1.834 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.015 -2.947 1.676 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.369 -2.592 0.087 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.558 -1.556 1.093 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.282 -1.631 3.336 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.350 -0.951 4.673 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.364 -0.685 2.815 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.140 -0.418 4.380 1.00 0.00 H new ATOM 373 N SER A 26 -5.755 -4.140 -1.574 1.00 0.00 N ATOM 374 CA SER A 26 -5.327 -5.517 -1.792 1.00 0.00 C ATOM 375 C SER A 26 -4.493 -5.632 -3.065 1.00 0.00 C ATOM 376 O SER A 26 -3.434 -6.257 -3.071 1.00 0.00 O ATOM 377 CB SER A 26 -6.542 -6.443 -1.879 1.00 0.00 C ATOM 378 OG SER A 26 -6.143 -7.801 -1.959 1.00 0.00 O ATOM 0 H SER A 26 -6.732 -4.041 -1.297 1.00 0.00 H new ATOM 0 HA SER A 26 -4.709 -5.818 -0.946 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.177 -6.298 -1.005 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.139 -6.184 -2.753 1.00 0.00 H new ATOM 0 HG SER A 26 -6.937 -8.373 -2.012 1.00 0.00 H new ATOM 384 N ASN A 27 -4.981 -5.023 -4.141 1.00 0.00 N ATOM 385 CA ASN A 27 -4.282 -5.057 -5.420 1.00 0.00 C ATOM 386 C ASN A 27 -2.944 -4.329 -5.329 1.00 0.00 C ATOM 387 O ASN A 27 -2.006 -4.636 -6.066 1.00 0.00 O ATOM 388 CB ASN A 27 -5.145 -4.424 -6.513 1.00 0.00 C ATOM 389 CG ASN A 27 -4.873 -5.017 -7.882 1.00 0.00 C ATOM 390 OD1 ASN A 27 -3.943 -4.605 -8.576 1.00 0.00 O ATOM 391 ND2 ASN A 27 -5.685 -5.991 -8.277 1.00 0.00 N ATOM 0 H ASN A 27 -5.857 -4.501 -4.152 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.092 -6.100 -5.674 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.198 -4.559 -6.264 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.960 -3.350 -6.542 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.550 -6.429 -9.188 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.443 -6.301 -7.669 1.00 0.00 H new ATOM 398 N LEU A 28 -2.862 -3.365 -4.419 1.00 0.00 N ATOM 399 CA LEU A 28 -1.639 -2.594 -4.229 1.00 0.00 C ATOM 400 C LEU A 28 -0.630 -3.371 -3.390 1.00 0.00 C ATOM 401 O LEU A 28 0.465 -3.691 -3.854 1.00 0.00 O ATOM 402 CB LEU A 28 -1.955 -1.256 -3.558 1.00 0.00 C ATOM 403 CG LEU A 28 -0.852 -0.670 -2.676 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.349 -0.269 -3.519 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.375 0.523 -1.889 1.00 0.00 C ATOM 0 H LEU A 28 -3.628 -3.099 -3.801 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.201 -2.407 -5.209 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.195 -0.530 -4.335 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.851 -1.380 -2.950 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.534 -1.436 -1.968 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.124 0.146 -2.874 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.739 -1.145 -4.037 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.046 0.480 -4.251 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.576 0.927 -1.267 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.721 1.292 -2.580 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.203 0.206 -1.255 1.00 0.00 H new ATOM 417 N THR A 29 -1.006 -3.673 -2.151 1.00 0.00 N ATOM 418 CA THR A 29 -0.135 -4.413 -1.247 1.00 0.00 C ATOM 419 C THR A 29 0.463 -5.634 -1.936 1.00 0.00 C ATOM 420 O THR A 29 1.676 -5.846 -1.908 1.00 0.00 O ATOM 421 CB THR A 29 -0.892 -4.869 0.015 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.127 -3.750 0.876 1.00 0.00 O ATOM 423 CG2 THR A 29 -0.105 -5.935 0.763 1.00 0.00 C ATOM 0 H THR A 29 -1.908 -3.416 -1.751 1.00 0.00 H new ATOM 0 HA THR A 29 0.667 -3.735 -0.955 1.00 0.00 H new ATOM 0 HB THR A 29 -1.846 -5.295 -0.295 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.610 -4.048 1.675 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.659 -6.241 1.650 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.047 -6.798 0.114 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.862 -5.531 1.061 1.00 0.00 H new ATOM 431 N THR A 30 -0.396 -6.437 -2.557 1.00 0.00 N ATOM 432 CA THR A 30 0.047 -7.638 -3.254 1.00 0.00 C ATOM 433 C THR A 30 1.279 -7.356 -4.106 1.00 0.00 C ATOM 434 O THR A 30 2.076 -8.254 -4.379 1.00 0.00 O ATOM 435 CB THR A 30 -1.066 -8.209 -4.153 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.038 -8.894 -3.355 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.489 -9.163 -5.188 1.00 0.00 C ATOM 0 H THR A 30 -1.403 -6.277 -2.591 1.00 0.00 H new ATOM 0 HA THR A 30 0.298 -8.373 -2.489 1.00 0.00 H new ATOM 0 HB THR A 30 -1.544 -7.379 -4.673 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.714 -8.256 -3.044 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.293 -9.554 -5.811 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.229 -8.631 -5.813 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.012 -9.989 -4.683 1.00 0.00 H new ATOM 445 N HIS A 31 1.430 -6.103 -4.524 1.00 0.00 N ATOM 446 CA HIS A 31 2.567 -5.703 -5.345 1.00 0.00 C ATOM 447 C HIS A 31 3.690 -5.139 -4.480 1.00 0.00 C ATOM 448 O HIS A 31 4.869 -5.300 -4.795 1.00 0.00 O ATOM 449 CB HIS A 31 2.135 -4.665 -6.381 1.00 0.00 C ATOM 450 CG HIS A 31 3.224 -3.710 -6.762 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.086 -3.934 -7.816 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.588 -2.522 -6.226 1.00 0.00 C ATOM 453 CE1 HIS A 31 4.934 -2.925 -7.909 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.653 -2.055 -6.956 1.00 0.00 N ATOM 0 H HIS A 31 0.779 -5.348 -4.308 1.00 0.00 H new ATOM 0 HA HIS A 31 2.940 -6.588 -5.862 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.785 -5.180 -7.276 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.290 -4.101 -5.987 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.127 -2.032 -5.381 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.723 -2.828 -8.640 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.147 -1.178 -6.789 1.00 0.00 H new ATOM 462 N GLN A 32 3.315 -4.478 -3.389 1.00 0.00 N ATOM 463 CA GLN A 32 4.292 -3.890 -2.480 1.00 0.00 C ATOM 464 C GLN A 32 5.211 -4.960 -1.902 1.00 0.00 C ATOM 465 O GLN A 32 6.268 -4.653 -1.350 1.00 0.00 O ATOM 466 CB GLN A 32 3.582 -3.144 -1.348 1.00 0.00 C ATOM 467 CG GLN A 32 2.875 -1.878 -1.804 1.00 0.00 C ATOM 468 CD GLN A 32 2.823 -0.817 -0.722 1.00 0.00 C ATOM 469 OE1 GLN A 32 3.831 -0.519 -0.080 1.00 0.00 O ATOM 470 NE2 GLN A 32 1.645 -0.241 -0.513 1.00 0.00 N ATOM 0 H GLN A 32 2.343 -4.336 -3.114 1.00 0.00 H new ATOM 0 HA GLN A 32 4.899 -3.184 -3.046 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.854 -3.810 -0.885 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.311 -2.886 -0.580 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.387 -1.475 -2.678 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.860 -2.125 -2.115 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.836 -0.519 -1.068 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.549 0.479 0.203 1.00 0.00 H new ATOM 479 N VAL A 33 4.802 -6.218 -2.031 1.00 0.00 N ATOM 480 CA VAL A 33 5.589 -7.334 -1.521 1.00 0.00 C ATOM 481 C VAL A 33 7.015 -7.292 -2.059 1.00 0.00 C ATOM 482 O VAL A 33 7.958 -7.702 -1.381 1.00 0.00 O ATOM 483 CB VAL A 33 4.952 -8.686 -1.893 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.730 -9.833 -1.266 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.493 -8.723 -1.464 1.00 0.00 C ATOM 0 H VAL A 33 3.930 -6.490 -2.485 1.00 0.00 H new ATOM 0 HA VAL A 33 5.610 -7.237 -0.436 1.00 0.00 H new ATOM 0 HB VAL A 33 4.991 -8.801 -2.976 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.265 -10.780 -1.540 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.758 -9.815 -1.627 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.725 -9.726 -0.181 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.058 -9.685 -1.735 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.428 -8.586 -0.385 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.946 -7.924 -1.965 1.00 0.00 H new ATOM 495 N ILE A 34 7.166 -6.793 -3.282 1.00 0.00 N ATOM 496 CA ILE A 34 8.477 -6.695 -3.910 1.00 0.00 C ATOM 497 C ILE A 34 9.412 -5.806 -3.097 1.00 0.00 C ATOM 498 O ILE A 34 10.632 -5.972 -3.133 1.00 0.00 O ATOM 499 CB ILE A 34 8.375 -6.139 -5.343 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.909 -4.682 -5.315 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.426 -6.989 -6.174 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.652 -4.103 -6.689 1.00 0.00 C ATOM 0 H ILE A 34 6.396 -6.451 -3.857 1.00 0.00 H new ATOM 0 HA ILE A 34 8.884 -7.705 -3.949 1.00 0.00 H new ATOM 0 HB ILE A 34 9.362 -6.176 -5.804 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.996 -4.612 -4.724 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.663 -4.078 -4.810 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.364 -6.584 -7.184 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.797 -8.013 -6.216 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.436 -6.980 -5.718 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.325 -3.068 -6.592 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.569 -4.140 -7.277 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.877 -4.683 -7.189 1.00 0.00 H new ATOM 514 N HIS A 35 8.831 -4.863 -2.362 1.00 0.00 N ATOM 515 CA HIS A 35 9.612 -3.948 -1.537 1.00 0.00 C ATOM 516 C HIS A 35 9.746 -4.481 -0.113 1.00 0.00 C ATOM 517 O HIS A 35 10.548 -3.979 0.676 1.00 0.00 O ATOM 518 CB HIS A 35 8.963 -2.564 -1.517 1.00 0.00 C ATOM 519 CG HIS A 35 8.689 -2.012 -2.882 1.00 0.00 C ATOM 520 ND1 HIS A 35 7.522 -1.805 -3.536 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 9.686 -1.601 -3.742 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 7.832 -1.278 -4.765 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 9.144 -1.164 -4.864 1.00 0.00 N flip ATOM 0 H HIS A 35 7.823 -4.713 -2.321 1.00 0.00 H new ATOM 0 HA HIS A 35 10.608 -3.867 -1.972 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.027 -2.619 -0.961 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.613 -1.874 -0.979 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.586 -2.004 -3.182 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.745 -1.632 -3.531 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.119 -1.001 -5.527 1.00 0.00 H new ATOM 531 N THR A 36 8.955 -5.499 0.210 1.00 0.00 N ATOM 532 CA THR A 36 8.983 -6.098 1.538 1.00 0.00 C ATOM 533 C THR A 36 10.001 -7.231 1.609 1.00 0.00 C ATOM 534 O THR A 36 9.876 -8.235 0.909 1.00 0.00 O ATOM 535 CB THR A 36 7.599 -6.641 1.939 1.00 0.00 C ATOM 536 OG1 THR A 36 7.263 -7.773 1.130 1.00 0.00 O ATOM 537 CG2 THR A 36 6.532 -5.567 1.786 1.00 0.00 C ATOM 0 H THR A 36 8.286 -5.926 -0.431 1.00 0.00 H new ATOM 0 HA THR A 36 9.271 -5.310 2.234 1.00 0.00 H new ATOM 0 HB THR A 36 7.641 -6.943 2.985 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.881 -7.828 0.371 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.563 -5.973 2.075 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.775 -4.719 2.426 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.493 -5.238 0.747 1.00 0.00 H new