USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=8 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 130:sc= -1 USER MOD Set 1.2: A 18 CYS SG : rot -47:sc= -0.472 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.58! K(o=-4!,f=-5.4) 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+ -151:sc= -0.251 (180deg=-1.36!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -170:sc= -0.65 USER MOD Single : A 30 MET CE :methyl 137:sc= -0.544 (180deg=-2.15) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -5.051 -6.290 -1.556 1.00 0.00 N ATOM 144 CA TYR A 13 -3.859 -5.859 -2.278 1.00 0.00 C ATOM 145 C TYR A 13 -2.715 -5.562 -1.314 1.00 0.00 C ATOM 146 O TYR A 13 -2.863 -4.769 -0.385 1.00 0.00 O ATOM 147 CB TYR A 13 -4.168 -4.619 -3.119 1.00 0.00 C ATOM 148 CG TYR A 13 -5.273 -4.831 -4.128 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.585 -5.036 -3.719 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.006 -4.825 -5.492 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.598 -5.232 -4.637 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.013 -5.018 -6.418 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.307 -5.221 -5.986 1.00 0.00 C ATOM 154 OH TYR A 13 -8.314 -5.413 -6.904 1.00 0.00 O ATOM 0 HA TYR A 13 -3.551 -6.670 -2.938 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.446 -3.800 -2.455 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.263 -4.311 -3.643 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.817 -5.042 -2.664 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.994 -4.667 -5.834 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.612 -5.393 -4.301 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.788 -5.010 -7.474 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.942 -5.375 -7.810 1.00 0.00 H new ATOM 164 N GLU A 14 -1.574 -6.204 -1.543 1.00 0.00 N ATOM 165 CA GLU A 14 -0.405 -6.009 -0.695 1.00 0.00 C ATOM 166 C GLU A 14 0.550 -4.990 -1.310 1.00 0.00 C ATOM 167 O GLU A 14 0.538 -4.762 -2.520 1.00 0.00 O ATOM 168 CB GLU A 14 0.323 -7.338 -0.477 1.00 0.00 C ATOM 169 CG GLU A 14 1.053 -7.422 0.852 1.00 0.00 C ATOM 170 CD GLU A 14 1.269 -8.851 1.311 1.00 0.00 C ATOM 171 OE1 GLU A 14 1.333 -9.749 0.446 1.00 0.00 O ATOM 172 OE2 GLU A 14 1.373 -9.071 2.536 1.00 0.00 O ATOM 0 H GLU A 14 -1.435 -6.863 -2.309 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.747 -5.627 0.267 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.399 -8.152 -0.537 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.039 -7.487 -1.285 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.018 -6.923 0.764 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.484 -6.883 1.609 1.00 0.00 H new ATOM 179 N CYS A 15 1.375 -4.377 -0.467 1.00 0.00 N ATOM 180 CA CYS A 15 2.335 -3.381 -0.925 1.00 0.00 C ATOM 181 C CYS A 15 3.666 -4.034 -1.287 1.00 0.00 C ATOM 182 O CYS A 15 4.361 -4.570 -0.423 1.00 0.00 O ATOM 183 CB CYS A 15 2.552 -2.318 0.154 1.00 0.00 C ATOM 184 SG CYS A 15 3.667 -0.967 -0.348 1.00 0.00 S ATOM 0 H CYS A 15 1.397 -4.553 0.537 1.00 0.00 H new ATOM 0 HA CYS A 15 1.930 -2.905 -1.818 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.587 -1.894 0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.957 -2.797 1.045 1.00 0.00 H new ATOM 0 HG CYS A 15 3.105 0.177 -0.093 1.00 0.00 H new ATOM 189 N SER A 16 4.015 -3.983 -2.568 1.00 0.00 N ATOM 190 CA SER A 16 5.260 -4.573 -3.045 1.00 0.00 C ATOM 191 C SER A 16 6.465 -3.877 -2.420 1.00 0.00 C ATOM 192 O SER A 16 7.603 -4.315 -2.585 1.00 0.00 O ATOM 193 CB SER A 16 5.341 -4.484 -4.570 1.00 0.00 C ATOM 194 OG SER A 16 4.543 -5.482 -5.182 1.00 0.00 O ATOM 0 H SER A 16 3.453 -3.539 -3.294 1.00 0.00 H new ATOM 0 HA SER A 16 5.273 -5.622 -2.748 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.011 -3.498 -4.898 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.377 -4.596 -4.889 1.00 0.00 H new ATOM 0 HG SER A 16 4.610 -5.403 -6.156 1.00 0.00 H new ATOM 200 N GLU A 17 6.205 -2.789 -1.700 1.00 0.00 N ATOM 201 CA GLU A 17 7.268 -2.031 -1.051 1.00 0.00 C ATOM 202 C GLU A 17 7.604 -2.626 0.314 1.00 0.00 C ATOM 203 O GLU A 17 8.746 -3.005 0.575 1.00 0.00 O ATOM 204 CB GLU A 17 6.858 -0.566 -0.894 1.00 0.00 C ATOM 205 CG GLU A 17 8.035 0.386 -0.771 1.00 0.00 C ATOM 206 CD GLU A 17 9.151 0.064 -1.746 1.00 0.00 C ATOM 207 OE1 GLU A 17 10.021 -0.763 -1.402 1.00 0.00 O ATOM 208 OE2 GLU A 17 9.153 0.639 -2.855 1.00 0.00 O ATOM 0 H GLU A 17 5.268 -2.414 -1.552 1.00 0.00 H new ATOM 0 HA GLU A 17 8.156 -2.086 -1.681 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.253 -0.273 -1.752 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.228 -0.467 -0.010 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.692 1.406 -0.942 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.424 0.347 0.246 1.00 0.00 H new ATOM 215 N CYS A 18 6.600 -2.703 1.182 1.00 0.00 N ATOM 216 CA CYS A 18 6.787 -3.250 2.521 1.00 0.00 C ATOM 217 C CYS A 18 6.080 -4.594 2.663 1.00 0.00 C ATOM 218 O CYS A 18 6.624 -5.536 3.237 1.00 0.00 O ATOM 219 CB CYS A 18 6.260 -2.271 3.572 1.00 0.00 C ATOM 220 SG CYS A 18 4.518 -1.794 3.337 1.00 0.00 S ATOM 0 H CYS A 18 5.649 -2.394 0.982 1.00 0.00 H new ATOM 0 HA CYS A 18 7.855 -3.403 2.678 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.373 -2.719 4.559 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.877 -1.372 3.557 1.00 0.00 H new ATOM 0 HG CYS A 18 4.321 -1.469 2.094 1.00 0.00 H new ATOM 225 N GLY A 19 4.863 -4.676 2.134 1.00 0.00 N ATOM 226 CA GLY A 19 4.101 -5.908 2.212 1.00 0.00 C ATOM 227 C GLY A 19 2.799 -5.738 2.970 1.00 0.00 C ATOM 228 O GLY A 19 2.207 -6.715 3.430 1.00 0.00 O ATOM 0 H GLY A 19 4.391 -3.910 1.653 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.887 -6.264 1.204 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.704 -6.674 2.699 1.00 0.00 H new ATOM 232 N LYS A 20 2.351 -4.494 3.102 1.00 0.00 N ATOM 233 CA LYS A 20 1.111 -4.198 3.810 1.00 0.00 C ATOM 234 C LYS A 20 -0.099 -4.645 2.996 1.00 0.00 C ATOM 235 O LYS A 20 -0.297 -4.201 1.866 1.00 0.00 O ATOM 236 CB LYS A 20 1.015 -2.700 4.106 1.00 0.00 C ATOM 237 CG LYS A 20 1.625 -2.303 5.440 1.00 0.00 C ATOM 238 CD LYS A 20 0.920 -1.098 6.039 1.00 0.00 C ATOM 239 CE LYS A 20 0.958 -1.129 7.559 1.00 0.00 C ATOM 240 NZ LYS A 20 0.454 -2.422 8.101 1.00 0.00 N ATOM 0 H LYS A 20 2.829 -3.674 2.728 1.00 0.00 H new ATOM 0 HA LYS A 20 1.117 -4.748 4.751 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.514 -2.148 3.309 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.033 -2.402 4.092 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.565 -3.142 6.133 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.683 -2.077 5.305 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.393 -0.183 5.681 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.116 -1.075 5.700 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.980 -0.966 7.900 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.356 -0.311 7.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.036 -2.265 9.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.268 -2.809 7.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.242 -3.096 8.181 1.00 0.00 H new ATOM 254 N ALA A 21 -0.907 -5.524 3.580 1.00 0.00 N ATOM 255 CA ALA A 21 -2.100 -6.027 2.911 1.00 0.00 C ATOM 256 C ALA A 21 -3.321 -5.182 3.256 1.00 0.00 C ATOM 257 O ALA A 21 -3.694 -5.060 4.423 1.00 0.00 O ATOM 258 CB ALA A 21 -2.340 -7.483 3.284 1.00 0.00 C ATOM 0 H ALA A 21 -0.757 -5.902 4.515 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.938 -5.961 1.835 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.234 -7.846 2.777 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.482 -8.083 2.980 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.476 -7.565 4.362 1.00 0.00 H new ATOM 264 N PHE A 22 -3.941 -4.601 2.234 1.00 0.00 N ATOM 265 CA PHE A 22 -5.120 -3.766 2.431 1.00 0.00 C ATOM 266 C PHE A 22 -6.358 -4.420 1.824 1.00 0.00 C ATOM 267 O PHE A 22 -6.252 -5.349 1.023 1.00 0.00 O ATOM 268 CB PHE A 22 -4.903 -2.385 1.808 1.00 0.00 C ATOM 269 CG PHE A 22 -3.684 -1.678 2.328 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.440 -1.904 1.759 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.781 -0.788 3.385 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.317 -1.255 2.236 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.661 -0.136 3.866 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.428 -0.369 3.290 1.00 0.00 C ATOM 0 H PHE A 22 -3.647 -4.693 1.262 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.279 -3.653 3.503 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.817 -2.492 0.727 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.781 -1.767 1.999 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.348 -2.595 0.934 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.743 -0.601 3.839 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.353 -1.440 1.785 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.750 0.555 4.691 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.552 0.141 3.663 1.00 0.00 H new ATOM 284 N ALA A 23 -7.530 -3.930 2.213 1.00 0.00 N ATOM 285 CA ALA A 23 -8.788 -4.465 1.707 1.00 0.00 C ATOM 286 C ALA A 23 -9.159 -3.828 0.372 1.00 0.00 C ATOM 287 O ALA A 23 -9.556 -4.518 -0.567 1.00 0.00 O ATOM 288 CB ALA A 23 -9.899 -4.251 2.723 1.00 0.00 C ATOM 0 H ALA A 23 -7.635 -3.163 2.877 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.660 -5.535 1.545 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.833 -4.655 2.332 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.645 -4.760 3.653 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.017 -3.184 2.914 1.00 0.00 H new ATOM 294 N ARG A 24 -9.026 -2.508 0.295 1.00 0.00 N ATOM 295 CA ARG A 24 -9.350 -1.778 -0.925 1.00 0.00 C ATOM 296 C ARG A 24 -8.082 -1.415 -1.693 1.00 0.00 C ATOM 297 O ARG A 24 -7.029 -1.181 -1.100 1.00 0.00 O ATOM 298 CB ARG A 24 -10.138 -0.510 -0.592 1.00 0.00 C ATOM 299 CG ARG A 24 -11.322 -0.753 0.329 1.00 0.00 C ATOM 300 CD ARG A 24 -11.613 0.462 1.196 1.00 0.00 C ATOM 301 NE ARG A 24 -12.931 0.387 1.820 1.00 0.00 N ATOM 302 CZ ARG A 24 -13.607 1.451 2.239 1.00 0.00 C ATOM 303 NH1 ARG A 24 -13.092 2.665 2.101 1.00 0.00 N ATOM 304 NH2 ARG A 24 -14.802 1.301 2.797 1.00 0.00 N ATOM 0 H ARG A 24 -8.696 -1.922 1.062 1.00 0.00 H new ATOM 0 HA ARG A 24 -9.963 -2.424 -1.554 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.468 0.212 -0.125 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.495 -0.061 -1.519 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.203 -0.996 -0.265 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.119 -1.615 0.965 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.850 0.546 1.970 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.551 1.364 0.588 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.356 -0.532 1.941 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.174 2.784 1.672 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.614 3.480 2.424 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.201 0.369 2.904 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.321 2.118 3.119 1.00 0.00 H new ATOM 318 N LYS A 25 -8.191 -1.370 -3.017 1.00 0.00 N ATOM 319 CA LYS A 25 -7.056 -1.036 -3.868 1.00 0.00 C ATOM 320 C LYS A 25 -6.598 0.399 -3.625 1.00 0.00 C ATOM 321 O LYS A 25 -5.450 0.640 -3.254 1.00 0.00 O ATOM 322 CB LYS A 25 -7.424 -1.222 -5.341 1.00 0.00 C ATOM 323 CG LYS A 25 -6.393 -0.656 -6.302 1.00 0.00 C ATOM 324 CD LYS A 25 -5.244 -1.626 -6.524 1.00 0.00 C ATOM 325 CE LYS A 25 -4.226 -1.069 -7.506 1.00 0.00 C ATOM 326 NZ LYS A 25 -4.669 -1.234 -8.918 1.00 0.00 N ATOM 0 H LYS A 25 -9.055 -1.561 -3.524 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.236 -1.709 -3.617 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.552 -2.285 -5.543 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.385 -0.744 -5.530 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.869 -0.431 -7.256 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.006 0.284 -5.909 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.756 -1.837 -5.573 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.633 -2.573 -6.899 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.062 -0.012 -7.298 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.270 -1.574 -7.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.948 -0.842 -9.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.801 -2.245 -9.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.568 -0.731 -9.061 1.00 0.00 H new ATOM 340 N SER A 26 -7.505 1.348 -3.835 1.00 0.00 N ATOM 341 CA SER A 26 -7.193 2.759 -3.642 1.00 0.00 C ATOM 342 C SER A 26 -6.471 2.979 -2.316 1.00 0.00 C ATOM 343 O SER A 26 -5.465 3.687 -2.252 1.00 0.00 O ATOM 344 CB SER A 26 -8.473 3.596 -3.683 1.00 0.00 C ATOM 345 OG SER A 26 -8.868 3.860 -5.018 1.00 0.00 O ATOM 0 H SER A 26 -8.461 1.165 -4.139 1.00 0.00 H new ATOM 0 HA SER A 26 -6.535 3.074 -4.451 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.272 3.069 -3.162 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.313 4.536 -3.155 1.00 0.00 H new ATOM 0 HG SER A 26 -9.689 4.395 -5.016 1.00 0.00 H new ATOM 351 N THR A 27 -6.991 2.366 -1.257 1.00 0.00 N ATOM 352 CA THR A 27 -6.399 2.495 0.068 1.00 0.00 C ATOM 353 C THR A 27 -4.889 2.286 0.018 1.00 0.00 C ATOM 354 O THR A 27 -4.120 3.125 0.489 1.00 0.00 O ATOM 355 CB THR A 27 -7.012 1.487 1.059 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.411 1.749 1.220 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.318 1.564 2.410 1.00 0.00 C ATOM 0 H THR A 27 -7.822 1.775 -1.292 1.00 0.00 H new ATOM 0 HA THR A 27 -6.613 3.507 0.412 1.00 0.00 H new ATOM 0 HB THR A 27 -6.874 0.484 0.655 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.761 1.214 1.963 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.769 0.843 3.092 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.259 1.336 2.289 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.428 2.568 2.819 1.00 0.00 H new ATOM 365 N LEU A 28 -4.471 1.163 -0.555 1.00 0.00 N ATOM 366 CA LEU A 28 -3.052 0.843 -0.668 1.00 0.00 C ATOM 367 C LEU A 28 -2.271 2.026 -1.231 1.00 0.00 C ATOM 368 O LEU A 28 -1.247 2.427 -0.676 1.00 0.00 O ATOM 369 CB LEU A 28 -2.855 -0.384 -1.560 1.00 0.00 C ATOM 370 CG LEU A 28 -1.442 -0.597 -2.105 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.448 -0.750 -0.964 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.401 -1.813 -3.018 1.00 0.00 C ATOM 0 H LEU A 28 -5.095 0.458 -0.949 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.673 0.623 0.330 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.142 -1.270 -0.994 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.541 -0.309 -2.404 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.161 0.280 -2.689 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.552 -0.901 -1.370 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.458 0.150 -0.350 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.725 -1.609 -0.353 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.388 -1.950 -3.397 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.702 -2.699 -2.458 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.084 -1.663 -3.854 1.00 0.00 H new ATOM 384 N ILE A 29 -2.762 2.582 -2.333 1.00 0.00 N ATOM 385 CA ILE A 29 -2.111 3.721 -2.969 1.00 0.00 C ATOM 386 C ILE A 29 -1.794 4.811 -1.951 1.00 0.00 C ATOM 387 O ILE A 29 -0.651 5.253 -1.836 1.00 0.00 O ATOM 388 CB ILE A 29 -2.986 4.318 -4.087 1.00 0.00 C ATOM 389 CG1 ILE A 29 -3.012 3.383 -5.298 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.473 5.694 -4.483 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.938 2.200 -5.129 1.00 0.00 C ATOM 0 H ILE A 29 -3.608 2.263 -2.804 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.182 3.351 -3.404 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.004 4.426 -3.714 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.317 3.950 -6.178 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.002 3.019 -5.487 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.102 6.103 -5.274 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.502 6.356 -3.618 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.447 5.610 -4.842 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.905 1.581 -6.026 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.621 1.610 -4.269 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.956 2.555 -4.970 1.00 0.00 H new ATOM 403 N MET A 30 -2.813 5.239 -1.213 1.00 0.00 N ATOM 404 CA MET A 30 -2.642 6.275 -0.201 1.00 0.00 C ATOM 405 C MET A 30 -1.480 5.941 0.729 1.00 0.00 C ATOM 406 O MET A 30 -0.710 6.820 1.118 1.00 0.00 O ATOM 407 CB MET A 30 -3.928 6.443 0.610 1.00 0.00 C ATOM 408 CG MET A 30 -5.184 6.486 -0.244 1.00 0.00 C ATOM 409 SD MET A 30 -5.039 7.622 -1.636 1.00 0.00 S ATOM 410 CE MET A 30 -5.863 6.687 -2.923 1.00 0.00 C ATOM 0 H MET A 30 -3.766 4.884 -1.297 1.00 0.00 H new ATOM 0 HA MET A 30 -2.418 7.212 -0.711 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.010 5.620 1.321 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.863 7.362 1.192 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.399 5.485 -0.618 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.030 6.783 0.376 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.513 7.349 -3.495 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.119 6.248 -3.587 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.460 5.894 -2.472 1.00 0.00 H new ATOM 420 N HIS A 31 -1.359 4.665 1.082 1.00 0.00 N ATOM 421 CA HIS A 31 -0.290 4.215 1.967 1.00 0.00 C ATOM 422 C HIS A 31 1.069 4.336 1.282 1.00 0.00 C ATOM 423 O HIS A 31 1.998 4.928 1.829 1.00 0.00 O ATOM 424 CB HIS A 31 -0.530 2.768 2.397 1.00 0.00 C ATOM 425 CG HIS A 31 0.728 2.021 2.718 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.264 1.960 3.987 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.556 1.300 1.926 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.368 1.236 3.962 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.567 0.823 2.723 1.00 0.00 N ATOM 0 H HIS A 31 -1.987 3.925 0.769 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.290 4.853 2.851 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.180 2.761 3.272 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.060 2.245 1.601 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.442 1.132 0.865 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.001 1.019 4.810 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.346 0.244 2.409 1.00 0.00 H new ATOM 437 N GLN A 32 1.175 3.770 0.084 1.00 0.00 N ATOM 438 CA GLN A 32 2.420 3.813 -0.673 1.00 0.00 C ATOM 439 C GLN A 32 3.095 5.174 -0.533 1.00 0.00 C ATOM 440 O GLN A 32 4.320 5.279 -0.596 1.00 0.00 O ATOM 441 CB GLN A 32 2.155 3.512 -2.149 1.00 0.00 C ATOM 442 CG GLN A 32 1.771 2.065 -2.415 1.00 0.00 C ATOM 443 CD GLN A 32 1.476 1.798 -3.878 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.130 2.710 -4.629 1.00 0.00 O ATOM 445 NE2 GLN A 32 1.613 0.544 -4.290 1.00 0.00 N ATOM 0 H GLN A 32 0.414 3.277 -0.383 1.00 0.00 H new ATOM 0 HA GLN A 32 3.088 3.053 -0.269 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.357 4.163 -2.506 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.047 3.755 -2.727 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.580 1.412 -2.087 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.894 1.811 -1.819 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.902 -0.180 -3.632 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.429 0.304 -5.264 1.00 0.00 H new ATOM 454 N ARG A 33 2.288 6.213 -0.344 1.00 0.00 N ATOM 455 CA ARG A 33 2.807 7.567 -0.197 1.00 0.00 C ATOM 456 C ARG A 33 3.927 7.610 0.838 1.00 0.00 C ATOM 457 O ARG A 33 4.986 8.192 0.598 1.00 0.00 O ATOM 458 CB ARG A 33 1.686 8.525 0.209 1.00 0.00 C ATOM 459 CG ARG A 33 0.570 8.627 -0.818 1.00 0.00 C ATOM 460 CD ARG A 33 -0.637 9.364 -0.259 1.00 0.00 C ATOM 461 NE ARG A 33 -0.547 10.805 -0.476 1.00 0.00 N ATOM 462 CZ ARG A 33 -1.278 11.695 0.186 1.00 0.00 C ATOM 463 NH1 ARG A 33 -2.148 11.293 1.102 1.00 0.00 N ATOM 464 NH2 ARG A 33 -1.139 12.990 -0.069 1.00 0.00 N ATOM 0 H ARG A 33 1.272 6.143 -0.289 1.00 0.00 H new ATOM 0 HA ARG A 33 3.212 7.880 -1.159 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.265 8.196 1.159 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.109 9.516 0.374 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.936 9.146 -1.704 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.273 7.627 -1.134 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.544 8.983 -0.728 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.722 9.163 0.809 1.00 0.00 H new ATOM 0 HE ARG A 33 0.113 11.147 -1.174 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.257 10.298 1.300 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.708 11.978 1.609 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.471 13.302 -0.774 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.700 13.673 0.439 1.00 0.00 H new