USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 166 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 154:sc= -1.61 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= -0.408 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.58 K(o=-5.6,f=-7.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 144:sc= 0.00479 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -105:sc= -1.51 (180deg=-4.11!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -150:sc= -0.936 USER MOD Single : A 30 MET CE :methyl 132:sc= -0.0902 (180deg=-0.888) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -5.214 -6.264 -1.503 1.00 0.00 N ATOM 144 CA TYR A 13 -4.068 -5.762 -2.252 1.00 0.00 C ATOM 145 C TYR A 13 -2.904 -5.446 -1.319 1.00 0.00 C ATOM 146 O TYR A 13 -2.982 -4.531 -0.499 1.00 0.00 O ATOM 147 CB TYR A 13 -4.457 -4.511 -3.043 1.00 0.00 C ATOM 148 CG TYR A 13 -5.579 -4.743 -4.029 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.867 -5.027 -3.592 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.352 -4.677 -5.398 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.895 -5.240 -4.490 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.374 -4.887 -6.303 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.644 -5.169 -5.844 1.00 0.00 C ATOM 154 OH TYR A 13 -8.665 -5.379 -6.742 1.00 0.00 O ATOM 0 HA TYR A 13 -3.752 -6.539 -2.947 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.754 -3.728 -2.345 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.582 -4.144 -3.580 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.068 -5.082 -2.532 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.359 -4.458 -5.761 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.890 -5.461 -4.133 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.180 -4.831 -7.364 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.320 -5.292 -7.655 1.00 0.00 H new ATOM 164 N GLU A 14 -1.824 -6.210 -1.451 1.00 0.00 N ATOM 165 CA GLU A 14 -0.642 -6.012 -0.620 1.00 0.00 C ATOM 166 C GLU A 14 0.332 -5.040 -1.281 1.00 0.00 C ATOM 167 O GLU A 14 0.273 -4.810 -2.489 1.00 0.00 O ATOM 168 CB GLU A 14 0.054 -7.349 -0.357 1.00 0.00 C ATOM 169 CG GLU A 14 0.780 -7.405 0.977 1.00 0.00 C ATOM 170 CD GLU A 14 0.858 -8.810 1.540 1.00 0.00 C ATOM 171 OE1 GLU A 14 -0.102 -9.583 1.339 1.00 0.00 O ATOM 172 OE2 GLU A 14 1.879 -9.137 2.181 1.00 0.00 O ATOM 0 H GLU A 14 -1.743 -6.971 -2.125 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.965 -5.586 0.330 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.687 -8.148 -0.392 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.768 -7.541 -1.158 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.789 -7.010 0.854 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.270 -6.759 1.692 1.00 0.00 H new ATOM 179 N CYS A 15 1.227 -4.473 -0.480 1.00 0.00 N ATOM 180 CA CYS A 15 2.214 -3.525 -0.985 1.00 0.00 C ATOM 181 C CYS A 15 3.551 -4.216 -1.237 1.00 0.00 C ATOM 182 O CYS A 15 4.218 -4.660 -0.303 1.00 0.00 O ATOM 183 CB CYS A 15 2.400 -2.375 0.006 1.00 0.00 C ATOM 184 SG CYS A 15 3.672 -1.167 -0.487 1.00 0.00 S ATOM 0 H CYS A 15 1.290 -4.653 0.522 1.00 0.00 H new ATOM 0 HA CYS A 15 1.848 -3.125 -1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.449 -1.856 0.127 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.664 -2.788 0.980 1.00 0.00 H new ATOM 0 HG CYS A 15 3.407 -0.014 0.051 1.00 0.00 H new ATOM 189 N SER A 16 3.936 -4.301 -2.507 1.00 0.00 N ATOM 190 CA SER A 16 5.191 -4.940 -2.883 1.00 0.00 C ATOM 191 C SER A 16 6.378 -4.225 -2.245 1.00 0.00 C ATOM 192 O SER A 16 7.477 -4.772 -2.168 1.00 0.00 O ATOM 193 CB SER A 16 5.346 -4.951 -4.405 1.00 0.00 C ATOM 194 OG SER A 16 4.441 -5.862 -5.004 1.00 0.00 O ATOM 0 H SER A 16 3.397 -3.935 -3.292 1.00 0.00 H new ATOM 0 HA SER A 16 5.170 -5.967 -2.519 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.172 -3.949 -4.798 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.368 -5.224 -4.667 1.00 0.00 H new ATOM 0 HG SER A 16 4.559 -5.849 -5.977 1.00 0.00 H new ATOM 200 N GLU A 17 6.146 -2.998 -1.789 1.00 0.00 N ATOM 201 CA GLU A 17 7.195 -2.206 -1.158 1.00 0.00 C ATOM 202 C GLU A 17 7.530 -2.752 0.227 1.00 0.00 C ATOM 203 O GLU A 17 8.694 -2.994 0.548 1.00 0.00 O ATOM 204 CB GLU A 17 6.767 -0.741 -1.052 1.00 0.00 C ATOM 205 CG GLU A 17 7.930 0.236 -1.061 1.00 0.00 C ATOM 206 CD GLU A 17 8.882 -0.001 -2.217 1.00 0.00 C ATOM 207 OE1 GLU A 17 9.806 -0.827 -2.066 1.00 0.00 O ATOM 208 OE2 GLU A 17 8.702 0.640 -3.274 1.00 0.00 O ATOM 0 H GLU A 17 5.241 -2.531 -1.845 1.00 0.00 H new ATOM 0 HA GLU A 17 8.087 -2.271 -1.781 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.100 -0.506 -1.881 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.196 -0.604 -0.134 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.544 1.254 -1.116 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.477 0.153 -0.122 1.00 0.00 H new ATOM 215 N CYS A 18 6.500 -2.942 1.045 1.00 0.00 N ATOM 216 CA CYS A 18 6.682 -3.458 2.397 1.00 0.00 C ATOM 217 C CYS A 18 5.933 -4.774 2.583 1.00 0.00 C ATOM 218 O CYS A 18 6.471 -5.734 3.132 1.00 0.00 O ATOM 219 CB CYS A 18 6.198 -2.434 3.425 1.00 0.00 C ATOM 220 SG CYS A 18 4.456 -1.940 3.220 1.00 0.00 S ATOM 0 H CYS A 18 5.531 -2.746 0.795 1.00 0.00 H new ATOM 0 HA CYS A 18 7.746 -3.641 2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.332 -2.847 4.425 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.826 -1.546 3.361 1.00 0.00 H new ATOM 0 HG CYS A 18 4.222 -1.685 1.967 1.00 0.00 H new ATOM 225 N GLY A 19 4.688 -4.811 2.119 1.00 0.00 N ATOM 226 CA GLY A 19 3.885 -6.014 2.243 1.00 0.00 C ATOM 227 C GLY A 19 2.596 -5.775 3.004 1.00 0.00 C ATOM 228 O GLY A 19 1.955 -6.719 3.467 1.00 0.00 O ATOM 0 H GLY A 19 4.221 -4.029 1.659 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.651 -6.395 1.249 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.466 -6.784 2.751 1.00 0.00 H new ATOM 232 N LYS A 20 2.216 -4.509 3.138 1.00 0.00 N ATOM 233 CA LYS A 20 0.995 -4.147 3.849 1.00 0.00 C ATOM 234 C LYS A 20 -0.240 -4.537 3.043 1.00 0.00 C ATOM 235 O LYS A 20 -0.405 -4.116 1.899 1.00 0.00 O ATOM 236 CB LYS A 20 0.975 -2.644 4.138 1.00 0.00 C ATOM 237 CG LYS A 20 0.082 -2.261 5.305 1.00 0.00 C ATOM 238 CD LYS A 20 0.596 -1.021 6.017 1.00 0.00 C ATOM 239 CE LYS A 20 -0.072 -0.839 7.371 1.00 0.00 C ATOM 240 NZ LYS A 20 -1.309 -0.017 7.273 1.00 0.00 N ATOM 0 H LYS A 20 2.736 -3.716 2.763 1.00 0.00 H new ATOM 0 HA LYS A 20 0.979 -4.692 4.793 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.991 -2.309 4.344 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.639 -2.115 3.246 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.931 -2.081 4.945 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.028 -3.090 6.010 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.675 -1.097 6.150 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.412 -0.143 5.398 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.317 -1.815 7.789 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.626 -0.363 8.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.019 -0.376 7.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.087 0.973 7.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.687 -0.073 6.306 1.00 0.00 H new ATOM 254 N ALA A 21 -1.105 -5.344 3.649 1.00 0.00 N ATOM 255 CA ALA A 21 -2.327 -5.787 2.989 1.00 0.00 C ATOM 256 C ALA A 21 -3.478 -4.825 3.261 1.00 0.00 C ATOM 257 O ALA A 21 -3.714 -4.430 4.403 1.00 0.00 O ATOM 258 CB ALA A 21 -2.692 -7.192 3.445 1.00 0.00 C ATOM 0 H ALA A 21 -0.982 -5.704 4.595 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.146 -5.800 1.914 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.606 -7.511 2.945 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.883 -7.878 3.194 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.849 -7.195 4.524 1.00 0.00 H new ATOM 264 N PHE A 22 -4.192 -4.450 2.204 1.00 0.00 N ATOM 265 CA PHE A 22 -5.318 -3.532 2.329 1.00 0.00 C ATOM 266 C PHE A 22 -6.586 -4.144 1.741 1.00 0.00 C ATOM 267 O PHE A 22 -6.527 -5.111 0.982 1.00 0.00 O ATOM 268 CB PHE A 22 -5.005 -2.209 1.627 1.00 0.00 C ATOM 269 CG PHE A 22 -3.848 -1.468 2.235 1.00 0.00 C ATOM 270 CD1 PHE A 22 -4.030 -0.673 3.356 1.00 0.00 C ATOM 271 CD2 PHE A 22 -2.580 -1.565 1.686 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.968 0.010 3.918 1.00 0.00 C ATOM 273 CE2 PHE A 22 -1.514 -0.885 2.244 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.709 -0.095 3.361 1.00 0.00 C ATOM 0 H PHE A 22 -4.011 -4.768 1.252 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.484 -3.343 3.389 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.789 -2.406 0.577 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.890 -1.573 1.656 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.013 -0.586 3.795 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.423 -2.179 0.812 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.123 0.625 4.792 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.530 -0.971 1.808 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.878 0.439 3.797 1.00 0.00 H new ATOM 284 N ALA A 23 -7.732 -3.574 2.099 1.00 0.00 N ATOM 285 CA ALA A 23 -9.015 -4.062 1.606 1.00 0.00 C ATOM 286 C ALA A 23 -9.419 -3.344 0.323 1.00 0.00 C ATOM 287 O ALA A 23 -9.928 -3.962 -0.611 1.00 0.00 O ATOM 288 CB ALA A 23 -10.088 -3.889 2.670 1.00 0.00 C ATOM 0 H ALA A 23 -7.799 -2.774 2.728 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.910 -5.123 1.380 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.041 -4.257 2.289 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.811 -4.453 3.561 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.182 -2.833 2.923 1.00 0.00 H new ATOM 294 N ARG A 24 -9.189 -2.035 0.285 1.00 0.00 N ATOM 295 CA ARG A 24 -9.532 -1.233 -0.883 1.00 0.00 C ATOM 296 C ARG A 24 -8.284 -0.890 -1.692 1.00 0.00 C ATOM 297 O ARG A 24 -7.254 -0.512 -1.134 1.00 0.00 O ATOM 298 CB ARG A 24 -10.244 0.051 -0.455 1.00 0.00 C ATOM 299 CG ARG A 24 -11.360 -0.177 0.551 1.00 0.00 C ATOM 300 CD ARG A 24 -10.866 -0.003 1.979 1.00 0.00 C ATOM 301 NE ARG A 24 -11.753 -0.643 2.947 1.00 0.00 N ATOM 302 CZ ARG A 24 -12.883 -0.096 3.382 1.00 0.00 C ATOM 303 NH1 ARG A 24 -13.262 1.094 2.937 1.00 0.00 N ATOM 304 NH2 ARG A 24 -13.637 -0.741 4.263 1.00 0.00 N ATOM 0 H ARG A 24 -8.767 -1.508 1.049 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.202 -1.820 -1.512 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.513 0.735 -0.025 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.657 0.539 -1.338 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.174 0.522 0.358 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.766 -1.181 0.425 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.865 -0.425 2.070 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.786 1.060 2.208 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.491 -1.560 3.309 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.686 1.592 2.259 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.130 1.511 3.273 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.349 -1.657 4.607 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.504 -0.321 4.597 1.00 0.00 H new ATOM 318 N LYS A 25 -8.384 -1.026 -3.010 1.00 0.00 N ATOM 319 CA LYS A 25 -7.265 -0.731 -3.897 1.00 0.00 C ATOM 320 C LYS A 25 -6.734 0.678 -3.652 1.00 0.00 C ATOM 321 O LYS A 25 -5.548 0.866 -3.381 1.00 0.00 O ATOM 322 CB LYS A 25 -7.694 -0.879 -5.359 1.00 0.00 C ATOM 323 CG LYS A 25 -6.655 -0.383 -6.350 1.00 0.00 C ATOM 324 CD LYS A 25 -5.698 -1.490 -6.756 1.00 0.00 C ATOM 325 CE LYS A 25 -4.489 -1.547 -5.835 1.00 0.00 C ATOM 326 NZ LYS A 25 -3.528 -0.445 -6.113 1.00 0.00 N ATOM 0 H LYS A 25 -9.229 -1.339 -3.488 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.467 -1.443 -3.685 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.906 -1.929 -5.562 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.623 -0.330 -5.514 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.154 0.010 -7.236 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.094 0.440 -5.908 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.218 -2.448 -6.735 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.368 -1.329 -7.782 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.819 -1.488 -4.798 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.986 -2.506 -5.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.702 -0.824 -6.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.990 0.279 -6.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.219 -0.019 -5.216 1.00 0.00 H new ATOM 340 N SER A 26 -7.619 1.664 -3.748 1.00 0.00 N ATOM 341 CA SER A 26 -7.239 3.056 -3.539 1.00 0.00 C ATOM 342 C SER A 26 -6.495 3.224 -2.218 1.00 0.00 C ATOM 343 O SER A 26 -5.459 3.886 -2.153 1.00 0.00 O ATOM 344 CB SER A 26 -8.477 3.954 -3.557 1.00 0.00 C ATOM 345 OG SER A 26 -8.993 4.086 -4.871 1.00 0.00 O ATOM 0 H SER A 26 -8.605 1.525 -3.969 1.00 0.00 H new ATOM 0 HA SER A 26 -6.574 3.350 -4.351 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.242 3.537 -2.903 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.222 4.938 -3.163 1.00 0.00 H new ATOM 0 HG SER A 26 -9.785 4.663 -4.855 1.00 0.00 H new ATOM 351 N THR A 27 -7.031 2.617 -1.163 1.00 0.00 N ATOM 352 CA THR A 27 -6.421 2.699 0.158 1.00 0.00 C ATOM 353 C THR A 27 -4.921 2.436 0.088 1.00 0.00 C ATOM 354 O THR A 27 -4.121 3.191 0.643 1.00 0.00 O ATOM 355 CB THR A 27 -7.061 1.696 1.136 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.416 2.072 1.406 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.278 1.634 2.438 1.00 0.00 C ATOM 0 H THR A 27 -7.887 2.063 -1.198 1.00 0.00 H new ATOM 0 HA THR A 27 -6.593 3.711 0.523 1.00 0.00 H new ATOM 0 HB THR A 27 -7.043 0.709 0.673 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.662 1.782 2.309 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.749 0.919 3.112 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.255 1.319 2.233 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.268 2.619 2.904 1.00 0.00 H new ATOM 365 N LEU A 28 -4.545 1.362 -0.598 1.00 0.00 N ATOM 366 CA LEU A 28 -3.139 0.999 -0.742 1.00 0.00 C ATOM 367 C LEU A 28 -2.323 2.178 -1.263 1.00 0.00 C ATOM 368 O LEU A 28 -1.269 2.506 -0.717 1.00 0.00 O ATOM 369 CB LEU A 28 -2.994 -0.194 -1.688 1.00 0.00 C ATOM 370 CG LEU A 28 -1.580 -0.482 -2.193 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.608 -0.584 -1.027 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.559 -1.759 -3.020 1.00 0.00 C ATOM 0 H LEU A 28 -5.194 0.727 -1.063 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.758 0.723 0.241 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.364 -1.083 -1.178 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.640 -0.029 -2.551 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.266 0.345 -2.830 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.394 -0.789 -1.405 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.602 0.356 -0.475 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.918 -1.392 -0.364 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.545 -1.948 -3.371 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.893 -2.596 -2.406 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.225 -1.649 -3.876 1.00 0.00 H new ATOM 384 N ILE A 29 -2.819 2.813 -2.320 1.00 0.00 N ATOM 385 CA ILE A 29 -2.137 3.957 -2.912 1.00 0.00 C ATOM 386 C ILE A 29 -1.765 4.986 -1.850 1.00 0.00 C ATOM 387 O ILE A 29 -0.603 5.367 -1.720 1.00 0.00 O ATOM 388 CB ILE A 29 -3.007 4.636 -3.986 1.00 0.00 C ATOM 389 CG1 ILE A 29 -3.012 3.805 -5.271 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.504 6.045 -4.262 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.764 2.499 -5.143 1.00 0.00 C ATOM 0 H ILE A 29 -3.690 2.555 -2.783 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.229 3.576 -3.379 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.030 4.702 -3.615 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.457 4.394 -6.073 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.983 3.595 -5.562 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.129 6.512 -5.023 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.548 6.633 -3.345 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.474 6.001 -4.615 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.726 1.963 -6.091 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.306 1.890 -4.363 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.803 2.701 -4.882 1.00 0.00 H new ATOM 403 N MET A 30 -2.761 5.430 -1.090 1.00 0.00 N ATOM 404 CA MET A 30 -2.538 6.412 -0.036 1.00 0.00 C ATOM 405 C MET A 30 -1.394 5.981 0.876 1.00 0.00 C ATOM 406 O MET A 30 -0.594 6.806 1.317 1.00 0.00 O ATOM 407 CB MET A 30 -3.814 6.610 0.785 1.00 0.00 C ATOM 408 CG MET A 30 -5.071 6.717 -0.062 1.00 0.00 C ATOM 409 SD MET A 30 -4.909 7.920 -1.396 1.00 0.00 S ATOM 410 CE MET A 30 -5.823 7.103 -2.701 1.00 0.00 C ATOM 0 H MET A 30 -3.730 5.125 -1.185 1.00 0.00 H new ATOM 0 HA MET A 30 -2.267 7.357 -0.506 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.923 5.776 1.479 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.713 7.514 1.386 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.304 5.740 -0.485 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.911 6.997 0.574 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.519 7.809 -3.155 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.129 6.740 -3.459 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.379 6.263 -2.285 1.00 0.00 H new ATOM 420 N HIS A 31 -1.323 4.683 1.156 1.00 0.00 N ATOM 421 CA HIS A 31 -0.276 4.143 2.015 1.00 0.00 C ATOM 422 C HIS A 31 1.088 4.244 1.340 1.00 0.00 C ATOM 423 O HIS A 31 2.043 4.756 1.923 1.00 0.00 O ATOM 424 CB HIS A 31 -0.577 2.685 2.367 1.00 0.00 C ATOM 425 CG HIS A 31 0.650 1.864 2.617 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.137 1.604 3.881 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.488 1.240 1.757 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.223 0.859 3.787 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.458 0.623 2.509 1.00 0.00 N ATOM 0 H HIS A 31 -1.978 3.987 0.800 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.252 4.733 2.931 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.210 2.657 3.254 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.147 2.234 1.555 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.409 1.229 0.680 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.818 0.503 4.615 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.233 0.072 2.140 1.00 0.00 H new ATOM 437 N GLN A 32 1.171 3.752 0.108 1.00 0.00 N ATOM 438 CA GLN A 32 2.419 3.786 -0.646 1.00 0.00 C ATOM 439 C GLN A 32 3.112 5.136 -0.490 1.00 0.00 C ATOM 440 O GLN A 32 4.338 5.227 -0.558 1.00 0.00 O ATOM 441 CB GLN A 32 2.153 3.504 -2.126 1.00 0.00 C ATOM 442 CG GLN A 32 1.766 2.062 -2.410 1.00 0.00 C ATOM 443 CD GLN A 32 1.664 1.766 -3.893 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.833 2.655 -4.728 1.00 0.00 O ATOM 445 NE2 GLN A 32 1.386 0.512 -4.229 1.00 0.00 N ATOM 0 H GLN A 32 0.389 3.325 -0.389 1.00 0.00 H new ATOM 0 HA GLN A 32 3.076 3.012 -0.248 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.356 4.161 -2.475 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.045 3.752 -2.701 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.503 1.397 -1.961 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.810 1.846 -1.934 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.254 -0.193 -3.504 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.305 0.254 -5.212 1.00 0.00 H new ATOM 454 N ARG A 33 2.319 6.182 -0.281 1.00 0.00 N ATOM 455 CA ARG A 33 2.857 7.527 -0.117 1.00 0.00 C ATOM 456 C ARG A 33 4.013 7.533 0.879 1.00 0.00 C ATOM 457 O ARG A 33 5.016 8.217 0.676 1.00 0.00 O ATOM 458 CB ARG A 33 1.760 8.484 0.353 1.00 0.00 C ATOM 459 CG ARG A 33 0.611 8.625 -0.633 1.00 0.00 C ATOM 460 CD ARG A 33 -0.560 9.376 -0.019 1.00 0.00 C ATOM 461 NE ARG A 33 -0.291 10.806 0.103 1.00 0.00 N ATOM 462 CZ ARG A 33 -0.439 11.669 -0.896 1.00 0.00 C ATOM 463 NH1 ARG A 33 -0.852 11.249 -2.084 1.00 0.00 N ATOM 464 NH2 ARG A 33 -0.174 12.955 -0.708 1.00 0.00 N ATOM 0 H ARG A 33 1.302 6.124 -0.221 1.00 0.00 H new ATOM 0 HA ARG A 33 3.232 7.861 -1.084 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.368 8.133 1.307 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.198 9.466 0.530 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.956 9.151 -1.523 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.283 7.637 -0.955 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.448 9.226 -0.632 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.779 8.963 0.966 1.00 0.00 H new ATOM 0 HE ARG A 33 0.028 11.162 1.004 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.057 10.261 -2.233 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.965 11.914 -2.849 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.144 13.282 0.204 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.288 13.617 -1.476 1.00 0.00 H new