USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=7 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 160:sc= -0.377 USER MOD Set 1.2: A 18 CYS SG : rot -55:sc= 0.364 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.87! K(o=-2.9!,f=-4.6) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.197 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -106:sc= -0.745 (180deg=-2.67!) USER MOD Single : A 32 GLN : amide:sc= -0.447 X(o=-0.45,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -5.287 -6.182 -1.465 1.00 0.00 N ATOM 144 CA TYR A 13 -4.072 -5.772 -2.160 1.00 0.00 C ATOM 145 C TYR A 13 -2.945 -5.495 -1.169 1.00 0.00 C ATOM 146 O TYR A 13 -3.134 -4.786 -0.181 1.00 0.00 O ATOM 147 CB TYR A 13 -4.339 -4.527 -3.007 1.00 0.00 C ATOM 148 CG TYR A 13 -5.476 -4.696 -3.989 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.783 -4.859 -3.548 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.243 -4.691 -5.359 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.825 -5.014 -4.442 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.278 -4.844 -6.261 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.567 -5.006 -5.797 1.00 0.00 C ATOM 154 OH TYR A 13 -8.602 -5.158 -6.691 1.00 0.00 O ATOM 0 HA TYR A 13 -3.765 -6.588 -2.814 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.562 -3.689 -2.346 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.432 -4.269 -3.554 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.988 -4.865 -2.488 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.235 -4.565 -5.725 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.835 -5.141 -4.082 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.079 -4.837 -7.323 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.251 -5.128 -7.606 1.00 0.00 H new ATOM 164 N GLU A 14 -1.773 -6.060 -1.442 1.00 0.00 N ATOM 165 CA GLU A 14 -0.616 -5.874 -0.575 1.00 0.00 C ATOM 166 C GLU A 14 0.377 -4.894 -1.195 1.00 0.00 C ATOM 167 O GLU A 14 0.371 -4.670 -2.406 1.00 0.00 O ATOM 168 CB GLU A 14 0.072 -7.214 -0.311 1.00 0.00 C ATOM 169 CG GLU A 14 0.761 -7.289 1.042 1.00 0.00 C ATOM 170 CD GLU A 14 1.059 -8.714 1.467 1.00 0.00 C ATOM 171 OE1 GLU A 14 1.564 -9.490 0.629 1.00 0.00 O ATOM 172 OE2 GLU A 14 0.789 -9.052 2.638 1.00 0.00 O ATOM 0 H GLU A 14 -1.600 -6.650 -2.256 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.966 -5.461 0.371 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.668 -8.012 -0.377 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.808 -7.396 -1.094 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.692 -6.723 1.003 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.130 -6.814 1.794 1.00 0.00 H new ATOM 179 N CYS A 15 1.227 -4.313 -0.356 1.00 0.00 N ATOM 180 CA CYS A 15 2.226 -3.356 -0.819 1.00 0.00 C ATOM 181 C CYS A 15 3.539 -4.059 -1.152 1.00 0.00 C ATOM 182 O CYS A 15 4.216 -4.583 -0.267 1.00 0.00 O ATOM 183 CB CYS A 15 2.464 -2.281 0.243 1.00 0.00 C ATOM 184 SG CYS A 15 3.704 -1.033 -0.227 1.00 0.00 S ATOM 0 H CYS A 15 1.245 -4.488 0.649 1.00 0.00 H new ATOM 0 HA CYS A 15 1.848 -2.883 -1.725 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.520 -1.778 0.454 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.782 -2.763 1.168 1.00 0.00 H new ATOM 0 HG CYS A 15 3.542 0.034 0.498 1.00 0.00 H new ATOM 189 N SER A 16 3.893 -4.065 -2.433 1.00 0.00 N ATOM 190 CA SER A 16 5.123 -4.705 -2.883 1.00 0.00 C ATOM 191 C SER A 16 6.347 -3.973 -2.341 1.00 0.00 C ATOM 192 O SER A 16 7.474 -4.447 -2.472 1.00 0.00 O ATOM 193 CB SER A 16 5.173 -4.743 -4.412 1.00 0.00 C ATOM 194 OG SER A 16 5.021 -3.445 -4.960 1.00 0.00 O ATOM 0 H SER A 16 3.345 -3.634 -3.178 1.00 0.00 H new ATOM 0 HA SER A 16 5.133 -5.726 -2.500 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.122 -5.170 -4.737 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.385 -5.395 -4.789 1.00 0.00 H new ATOM 0 HG SER A 16 5.058 -3.496 -5.938 1.00 0.00 H new ATOM 200 N GLU A 17 6.114 -2.814 -1.733 1.00 0.00 N ATOM 201 CA GLU A 17 7.197 -2.016 -1.172 1.00 0.00 C ATOM 202 C GLU A 17 7.574 -2.512 0.221 1.00 0.00 C ATOM 203 O GLU A 17 8.753 -2.679 0.536 1.00 0.00 O ATOM 204 CB GLU A 17 6.793 -0.541 -1.107 1.00 0.00 C ATOM 205 CG GLU A 17 7.964 0.417 -1.245 1.00 0.00 C ATOM 206 CD GLU A 17 8.505 0.478 -2.661 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.120 -0.383 -3.479 1.00 0.00 O ATOM 208 OE2 GLU A 17 9.311 1.387 -2.950 1.00 0.00 O ATOM 0 H GLU A 17 5.186 -2.407 -1.617 1.00 0.00 H new ATOM 0 HA GLU A 17 8.065 -2.120 -1.823 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.071 -0.335 -1.897 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.290 -0.352 -0.159 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.651 1.414 -0.937 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.761 0.110 -0.568 1.00 0.00 H new ATOM 215 N CYS A 18 6.564 -2.746 1.053 1.00 0.00 N ATOM 216 CA CYS A 18 6.787 -3.223 2.412 1.00 0.00 C ATOM 217 C CYS A 18 6.103 -4.569 2.636 1.00 0.00 C ATOM 218 O CYS A 18 6.702 -5.499 3.175 1.00 0.00 O ATOM 219 CB CYS A 18 6.268 -2.200 3.425 1.00 0.00 C ATOM 220 SG CYS A 18 4.488 -1.842 3.274 1.00 0.00 S ATOM 0 H CYS A 18 5.583 -2.613 0.809 1.00 0.00 H new ATOM 0 HA CYS A 18 7.860 -3.353 2.553 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.470 -2.566 4.431 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.826 -1.271 3.306 1.00 0.00 H new ATOM 0 HG CYS A 18 4.222 -1.472 2.057 1.00 0.00 H new ATOM 225 N GLY A 19 4.845 -4.664 2.218 1.00 0.00 N ATOM 226 CA GLY A 19 4.100 -5.899 2.381 1.00 0.00 C ATOM 227 C GLY A 19 2.806 -5.699 3.145 1.00 0.00 C ATOM 228 O GLY A 19 2.206 -6.660 3.628 1.00 0.00 O ATOM 0 H GLY A 19 4.328 -3.908 1.769 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.878 -6.318 1.400 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.719 -6.627 2.905 1.00 0.00 H new ATOM 232 N LYS A 20 2.375 -4.447 3.258 1.00 0.00 N ATOM 233 CA LYS A 20 1.144 -4.123 3.970 1.00 0.00 C ATOM 234 C LYS A 20 -0.079 -4.553 3.166 1.00 0.00 C ATOM 235 O LYS A 20 -0.221 -4.197 1.997 1.00 0.00 O ATOM 236 CB LYS A 20 1.077 -2.621 4.255 1.00 0.00 C ATOM 237 CG LYS A 20 1.689 -2.227 5.588 1.00 0.00 C ATOM 238 CD LYS A 20 1.010 -0.999 6.173 1.00 0.00 C ATOM 239 CE LYS A 20 1.165 -0.943 7.685 1.00 0.00 C ATOM 240 NZ LYS A 20 1.113 0.454 8.196 1.00 0.00 N ATOM 0 H LYS A 20 2.860 -3.640 2.866 1.00 0.00 H new ATOM 0 HA LYS A 20 1.146 -4.667 4.915 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.590 -2.085 3.457 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.035 -2.302 4.235 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.605 -3.058 6.288 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.752 -2.028 5.456 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.437 -0.100 5.729 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.049 -1.010 5.915 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.375 -1.531 8.153 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.113 -1.399 7.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.222 0.450 9.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.882 1.009 7.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.198 0.881 7.946 1.00 0.00 H new ATOM 254 N ALA A 21 -0.959 -5.320 3.801 1.00 0.00 N ATOM 255 CA ALA A 21 -2.171 -5.796 3.146 1.00 0.00 C ATOM 256 C ALA A 21 -3.355 -4.886 3.455 1.00 0.00 C ATOM 257 O ALA A 21 -3.605 -4.547 4.611 1.00 0.00 O ATOM 258 CB ALA A 21 -2.475 -7.225 3.572 1.00 0.00 C ATOM 0 H ALA A 21 -0.855 -5.625 4.769 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.004 -5.778 2.069 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.383 -7.567 3.075 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.643 -7.872 3.294 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.617 -7.260 4.652 1.00 0.00 H new ATOM 264 N PHE A 22 -4.080 -4.493 2.413 1.00 0.00 N ATOM 265 CA PHE A 22 -5.238 -3.621 2.573 1.00 0.00 C ATOM 266 C PHE A 22 -6.472 -4.229 1.913 1.00 0.00 C ATOM 267 O PHE A 22 -6.371 -4.918 0.899 1.00 0.00 O ATOM 268 CB PHE A 22 -4.951 -2.243 1.972 1.00 0.00 C ATOM 269 CG PHE A 22 -3.672 -1.628 2.465 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.466 -1.916 1.847 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.677 -0.762 3.546 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.288 -1.352 2.299 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.502 -0.194 4.002 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.306 -0.490 3.377 1.00 0.00 C ATOM 0 H PHE A 22 -3.886 -4.764 1.449 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.435 -3.511 3.639 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.908 -2.331 0.886 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.780 -1.574 2.205 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.446 -2.589 1.002 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.609 -0.528 4.038 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.354 -1.585 1.809 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.519 0.480 4.846 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.387 -0.048 3.731 1.00 0.00 H new ATOM 284 N ALA A 23 -7.637 -3.968 2.498 1.00 0.00 N ATOM 285 CA ALA A 23 -8.891 -4.487 1.968 1.00 0.00 C ATOM 286 C ALA A 23 -9.245 -3.821 0.643 1.00 0.00 C ATOM 287 O ALA A 23 -9.762 -4.467 -0.269 1.00 0.00 O ATOM 288 CB ALA A 23 -10.013 -4.289 2.977 1.00 0.00 C ATOM 0 H ALA A 23 -7.738 -3.400 3.339 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.765 -5.554 1.786 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.944 -4.681 2.568 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.771 -4.818 3.899 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.129 -3.226 3.188 1.00 0.00 H new ATOM 294 N ARG A 24 -8.963 -2.526 0.543 1.00 0.00 N ATOM 295 CA ARG A 24 -9.254 -1.772 -0.670 1.00 0.00 C ATOM 296 C ARG A 24 -7.966 -1.402 -1.401 1.00 0.00 C ATOM 297 O ARG A 24 -6.964 -1.051 -0.778 1.00 0.00 O ATOM 298 CB ARG A 24 -10.044 -0.506 -0.333 1.00 0.00 C ATOM 299 CG ARG A 24 -11.094 -0.713 0.746 1.00 0.00 C ATOM 300 CD ARG A 24 -10.535 -0.423 2.130 1.00 0.00 C ATOM 301 NE ARG A 24 -11.180 -1.231 3.161 1.00 0.00 N ATOM 302 CZ ARG A 24 -10.776 -1.267 4.426 1.00 0.00 C ATOM 303 NH1 ARG A 24 -9.735 -0.544 4.814 1.00 0.00 N ATOM 304 NH2 ARG A 24 -11.415 -2.027 5.307 1.00 0.00 N ATOM 0 H ARG A 24 -8.533 -1.977 1.288 1.00 0.00 H new ATOM 0 HA ARG A 24 -9.855 -2.403 -1.325 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.350 0.270 -0.009 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.531 -0.140 -1.237 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.948 -0.063 0.554 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.459 -1.739 0.708 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.462 -0.617 2.136 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.669 0.634 2.361 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.985 -1.799 2.895 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.242 0.042 4.141 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.427 -0.574 5.786 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.217 -2.584 5.013 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.104 -2.054 6.278 1.00 0.00 H new ATOM 318 N LYS A 25 -8.001 -1.482 -2.727 1.00 0.00 N ATOM 319 CA LYS A 25 -6.839 -1.155 -3.545 1.00 0.00 C ATOM 320 C LYS A 25 -6.455 0.312 -3.382 1.00 0.00 C ATOM 321 O LYS A 25 -5.289 0.637 -3.155 1.00 0.00 O ATOM 322 CB LYS A 25 -7.124 -1.458 -5.017 1.00 0.00 C ATOM 323 CG LYS A 25 -6.199 -0.731 -5.978 1.00 0.00 C ATOM 324 CD LYS A 25 -6.011 -1.510 -7.269 1.00 0.00 C ATOM 325 CE LYS A 25 -5.276 -0.687 -8.315 1.00 0.00 C ATOM 326 NZ LYS A 25 -6.211 0.135 -9.132 1.00 0.00 N ATOM 0 H LYS A 25 -8.822 -1.771 -3.258 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.005 -1.771 -3.209 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.035 -2.532 -5.182 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.155 -1.186 -5.242 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.608 0.254 -6.203 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.231 -0.573 -5.503 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.453 -2.424 -7.066 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.984 -1.811 -7.659 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.555 -0.035 -7.823 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.711 -1.352 -8.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.671 0.681 -9.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.884 -0.489 -9.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.732 0.787 -8.512 1.00 0.00 H new ATOM 340 N SER A 26 -7.442 1.194 -3.498 1.00 0.00 N ATOM 341 CA SER A 26 -7.207 2.627 -3.366 1.00 0.00 C ATOM 342 C SER A 26 -6.435 2.935 -2.087 1.00 0.00 C ATOM 343 O SER A 26 -5.439 3.660 -2.107 1.00 0.00 O ATOM 344 CB SER A 26 -8.535 3.386 -3.369 1.00 0.00 C ATOM 345 OG SER A 26 -9.293 3.091 -2.209 1.00 0.00 O ATOM 0 H SER A 26 -8.413 0.941 -3.683 1.00 0.00 H new ATOM 0 HA SER A 26 -6.610 2.952 -4.218 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.345 4.458 -3.420 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.107 3.121 -4.258 1.00 0.00 H new ATOM 0 HG SER A 26 -10.136 3.590 -2.234 1.00 0.00 H new ATOM 351 N THR A 27 -6.902 2.379 -0.973 1.00 0.00 N ATOM 352 CA THR A 27 -6.258 2.594 0.317 1.00 0.00 C ATOM 353 C THR A 27 -4.757 2.344 0.230 1.00 0.00 C ATOM 354 O THR A 27 -3.955 3.133 0.732 1.00 0.00 O ATOM 355 CB THR A 27 -6.857 1.682 1.403 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.201 2.083 1.693 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.022 1.732 2.673 1.00 0.00 C ATOM 0 H THR A 27 -7.724 1.776 -0.938 1.00 0.00 H new ATOM 0 HA THR A 27 -6.435 3.634 0.589 1.00 0.00 H new ATOM 0 HB THR A 27 -6.857 0.659 1.028 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.575 1.497 2.383 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.465 1.080 3.426 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.008 1.398 2.455 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.994 2.754 3.050 1.00 0.00 H new ATOM 365 N LEU A 28 -4.381 1.242 -0.410 1.00 0.00 N ATOM 366 CA LEU A 28 -2.975 0.887 -0.563 1.00 0.00 C ATOM 367 C LEU A 28 -2.194 2.025 -1.213 1.00 0.00 C ATOM 368 O LEU A 28 -1.157 2.450 -0.704 1.00 0.00 O ATOM 369 CB LEU A 28 -2.837 -0.385 -1.400 1.00 0.00 C ATOM 370 CG LEU A 28 -1.464 -0.632 -2.027 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.419 -0.865 -0.947 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.519 -1.814 -2.983 1.00 0.00 C ATOM 0 H LEU A 28 -5.031 0.579 -0.832 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.561 0.707 0.429 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.085 -1.239 -0.770 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.578 -0.352 -2.199 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.180 0.254 -2.594 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.552 -1.039 -1.411 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.361 0.012 -0.302 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.698 -1.735 -0.352 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.533 -1.975 -3.420 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.825 -2.708 -2.439 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.238 -1.607 -3.776 1.00 0.00 H new ATOM 384 N ILE A 29 -2.701 2.514 -2.340 1.00 0.00 N ATOM 385 CA ILE A 29 -2.053 3.605 -3.058 1.00 0.00 C ATOM 386 C ILE A 29 -1.725 4.762 -2.121 1.00 0.00 C ATOM 387 O ILE A 29 -0.608 5.279 -2.123 1.00 0.00 O ATOM 388 CB ILE A 29 -2.935 4.124 -4.208 1.00 0.00 C ATOM 389 CG1 ILE A 29 -2.916 3.141 -5.380 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.466 5.500 -4.656 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.882 1.989 -5.218 1.00 0.00 C ATOM 0 H ILE A 29 -3.558 2.172 -2.775 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.128 3.204 -3.473 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.960 4.210 -3.848 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.154 3.678 -6.298 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.907 2.745 -5.495 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.100 5.853 -5.470 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.528 6.196 -3.819 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.434 5.438 -5.001 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.814 1.333 -6.086 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.631 1.428 -4.318 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.898 2.375 -5.133 1.00 0.00 H new ATOM 403 N MET A 30 -2.706 5.162 -1.318 1.00 0.00 N ATOM 404 CA MET A 30 -2.521 6.257 -0.373 1.00 0.00 C ATOM 405 C MET A 30 -1.397 5.942 0.610 1.00 0.00 C ATOM 406 O MET A 30 -0.689 6.840 1.068 1.00 0.00 O ATOM 407 CB MET A 30 -3.820 6.527 0.389 1.00 0.00 C ATOM 408 CG MET A 30 -5.054 6.537 -0.499 1.00 0.00 C ATOM 409 SD MET A 30 -4.783 7.408 -2.054 1.00 0.00 S ATOM 410 CE MET A 30 -5.845 6.475 -3.154 1.00 0.00 C ATOM 0 H MET A 30 -3.636 4.744 -1.303 1.00 0.00 H new ATOM 0 HA MET A 30 -2.248 7.149 -0.937 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.944 5.767 1.161 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.740 7.488 0.898 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.354 5.510 -0.709 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.879 7.006 0.037 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.235 5.846 -3.802 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.516 5.848 -2.567 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.431 7.163 -3.763 1.00 0.00 H new ATOM 420 N HIS A 31 -1.240 4.662 0.931 1.00 0.00 N ATOM 421 CA HIS A 31 -0.202 4.229 1.860 1.00 0.00 C ATOM 422 C HIS A 31 1.175 4.295 1.205 1.00 0.00 C ATOM 423 O HIS A 31 2.147 4.724 1.826 1.00 0.00 O ATOM 424 CB HIS A 31 -0.482 2.806 2.344 1.00 0.00 C ATOM 425 CG HIS A 31 0.755 2.043 2.707 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.225 1.943 4.000 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.619 1.338 1.939 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.325 1.212 4.011 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.586 0.833 2.773 1.00 0.00 N ATOM 0 H HIS A 31 -1.818 3.907 0.562 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.211 4.904 2.716 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.140 2.849 3.212 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.017 2.264 1.564 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.559 1.199 0.870 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.911 0.966 4.884 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.377 0.258 2.483 1.00 0.00 H new ATOM 437 N GLN A 32 1.249 3.866 -0.050 1.00 0.00 N ATOM 438 CA GLN A 32 2.507 3.876 -0.787 1.00 0.00 C ATOM 439 C GLN A 32 3.154 5.256 -0.743 1.00 0.00 C ATOM 440 O GLN A 32 4.364 5.391 -0.922 1.00 0.00 O ATOM 441 CB GLN A 32 2.275 3.455 -2.240 1.00 0.00 C ATOM 442 CG GLN A 32 1.830 2.009 -2.391 1.00 0.00 C ATOM 443 CD GLN A 32 1.630 1.608 -3.839 1.00 0.00 C ATOM 444 OE1 GLN A 32 2.028 2.329 -4.755 1.00 0.00 O ATOM 445 NE2 GLN A 32 1.012 0.453 -4.054 1.00 0.00 N ATOM 0 H GLN A 32 0.453 3.507 -0.578 1.00 0.00 H new ATOM 0 HA GLN A 32 3.182 3.164 -0.312 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.521 4.106 -2.682 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.196 3.604 -2.804 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.574 1.355 -1.936 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.898 1.861 -1.845 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.699 -0.113 -3.265 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.850 0.131 -5.008 1.00 0.00 H new ATOM 454 N ARG A 33 2.339 6.278 -0.502 1.00 0.00 N ATOM 455 CA ARG A 33 2.832 7.649 -0.436 1.00 0.00 C ATOM 456 C ARG A 33 3.874 7.798 0.669 1.00 0.00 C ATOM 457 O ARG A 33 4.726 8.687 0.616 1.00 0.00 O ATOM 458 CB ARG A 33 1.674 8.618 -0.194 1.00 0.00 C ATOM 459 CG ARG A 33 0.633 8.612 -1.301 1.00 0.00 C ATOM 460 CD ARG A 33 -0.628 9.353 -0.885 1.00 0.00 C ATOM 461 NE ARG A 33 -0.859 9.274 0.555 1.00 0.00 N ATOM 462 CZ ARG A 33 -0.304 10.099 1.436 1.00 0.00 C ATOM 463 NH1 ARG A 33 0.509 11.062 1.025 1.00 0.00 N ATOM 464 NH2 ARG A 33 -0.564 9.963 2.730 1.00 0.00 N ATOM 0 H ARG A 33 1.335 6.183 -0.349 1.00 0.00 H new ATOM 0 HA ARG A 33 3.302 7.887 -1.390 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.190 8.364 0.749 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.072 9.627 -0.087 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.049 9.075 -2.196 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.383 7.583 -1.561 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.549 10.399 -1.183 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.485 8.935 -1.413 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.481 8.545 0.904 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.709 11.171 0.031 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.934 11.694 1.703 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.191 9.224 3.049 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.137 10.597 3.405 1.00 0.00 H new