USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 175 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 -139:sc= 0.212 USER MOD Set 1.2: A 18 CYS SG : rot -164:sc= -1.93 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.71! X(o=-4.4!,f=-4.6) USER MOD Set 2.1: A 17 GLN : amide:sc= -0.159 X(o=-0.16,f=-0.27) USER MOD Set 2.2: A 32 GLN : amide:sc= 0 K(o=-0.16,f=-1.1) 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 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 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 USER MOD Single : A 27 GLN : amide:sc= -0.166 K(o=-0.17,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 125 N PRO A 12 -0.919 13.669 -4.965 1.00 0.00 N ATOM 126 CA PRO A 12 -0.454 13.204 -3.654 1.00 0.00 C ATOM 127 C PRO A 12 -0.620 11.699 -3.480 1.00 0.00 C ATOM 128 O PRO A 12 0.294 11.012 -3.023 1.00 0.00 O ATOM 129 CB PRO A 12 -1.353 13.959 -2.672 1.00 0.00 C ATOM 130 CG PRO A 12 -2.590 14.260 -3.444 1.00 0.00 C ATOM 131 CD PRO A 12 -2.149 14.471 -4.866 1.00 0.00 C ATOM 0 HA PRO A 12 0.610 13.390 -3.509 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.573 13.355 -1.792 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.874 14.873 -2.320 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.303 13.439 -3.374 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.087 15.148 -3.054 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.906 14.135 -5.575 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.960 15.524 -5.076 1.00 0.00 H new ATOM 139 N TYR A 13 -1.791 11.191 -3.848 1.00 0.00 N ATOM 140 CA TYR A 13 -2.077 9.766 -3.730 1.00 0.00 C ATOM 141 C TYR A 13 -1.477 8.992 -4.900 1.00 0.00 C ATOM 142 O TYR A 13 -1.507 9.448 -6.042 1.00 0.00 O ATOM 143 CB TYR A 13 -3.588 9.531 -3.671 1.00 0.00 C ATOM 144 CG TYR A 13 -4.303 10.435 -2.691 1.00 0.00 C ATOM 145 CD1 TYR A 13 -3.992 10.410 -1.338 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.289 11.315 -3.121 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.643 11.233 -0.440 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.944 12.143 -2.230 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.618 12.098 -0.891 1.00 0.00 C ATOM 150 OH TYR A 13 -6.269 12.920 0.000 1.00 0.00 O ATOM 0 H TYR A 13 -2.557 11.745 -4.230 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.623 9.405 -2.807 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.010 9.681 -4.665 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.776 8.493 -3.398 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.228 9.735 -0.982 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.547 11.352 -4.169 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.390 11.199 0.609 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.707 12.822 -2.580 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.925 13.468 -0.479 1.00 0.00 H new ATOM 160 N GLY A 14 -0.932 7.815 -4.604 1.00 0.00 N ATOM 161 CA GLY A 14 -0.332 6.995 -5.640 1.00 0.00 C ATOM 162 C GLY A 14 -0.181 5.547 -5.218 1.00 0.00 C ATOM 163 O GLY A 14 0.233 5.260 -4.095 1.00 0.00 O ATOM 0 H GLY A 14 -0.896 7.416 -3.666 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.945 7.046 -6.540 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.647 7.399 -5.898 1.00 0.00 H new ATOM 167 N CYS A 15 -0.521 4.631 -6.119 1.00 0.00 N ATOM 168 CA CYS A 15 -0.423 3.205 -5.835 1.00 0.00 C ATOM 169 C CYS A 15 1.013 2.714 -5.996 1.00 0.00 C ATOM 170 O CYS A 15 1.739 3.168 -6.880 1.00 0.00 O ATOM 171 CB CYS A 15 -1.350 2.414 -6.760 1.00 0.00 C ATOM 172 SG CYS A 15 -1.738 0.736 -6.168 1.00 0.00 S ATOM 0 H CYS A 15 -0.867 4.852 -7.053 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.729 3.045 -4.801 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.281 2.968 -6.884 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.888 2.342 -7.745 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.714 -0.094 -7.169 1.00 0.00 H new ATOM 177 N SER A 16 1.415 1.785 -5.134 1.00 0.00 N ATOM 178 CA SER A 16 2.765 1.235 -5.178 1.00 0.00 C ATOM 179 C SER A 16 2.843 0.064 -6.153 1.00 0.00 C ATOM 180 O SER A 16 3.681 0.050 -7.055 1.00 0.00 O ATOM 181 CB SER A 16 3.199 0.782 -3.783 1.00 0.00 C ATOM 182 OG SER A 16 3.278 1.881 -2.891 1.00 0.00 O ATOM 0 H SER A 16 0.825 1.398 -4.397 1.00 0.00 H new ATOM 0 HA SER A 16 3.439 2.018 -5.524 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.491 0.048 -3.399 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.169 0.288 -3.843 1.00 0.00 H new ATOM 0 HG SER A 16 3.556 1.565 -2.006 1.00 0.00 H new ATOM 188 N GLN A 17 1.964 -0.914 -5.964 1.00 0.00 N ATOM 189 CA GLN A 17 1.934 -2.090 -6.826 1.00 0.00 C ATOM 190 C GLN A 17 2.113 -1.698 -8.289 1.00 0.00 C ATOM 191 O GLN A 17 2.885 -2.319 -9.019 1.00 0.00 O ATOM 192 CB GLN A 17 0.617 -2.847 -6.646 1.00 0.00 C ATOM 193 CG GLN A 17 0.641 -3.848 -5.502 1.00 0.00 C ATOM 194 CD GLN A 17 0.647 -3.179 -4.142 1.00 0.00 C ATOM 195 OE1 GLN A 17 -0.363 -2.628 -3.704 1.00 0.00 O ATOM 196 NE2 GLN A 17 1.789 -3.224 -3.465 1.00 0.00 N ATOM 0 H GLN A 17 1.264 -0.916 -5.223 1.00 0.00 H new ATOM 0 HA GLN A 17 2.761 -2.740 -6.540 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.184 -2.129 -6.472 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.380 -3.372 -7.572 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.228 -4.501 -5.578 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.524 -4.480 -5.596 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.602 -3.692 -3.866 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.853 -2.791 -2.544 1.00 0.00 H new ATOM 205 N CYS A 18 1.395 -0.662 -8.711 1.00 0.00 N ATOM 206 CA CYS A 18 1.473 -0.187 -10.086 1.00 0.00 C ATOM 207 C CYS A 18 1.865 1.288 -10.131 1.00 0.00 C ATOM 208 O CYS A 18 2.142 1.898 -9.099 1.00 0.00 O ATOM 209 CB CYS A 18 0.133 -0.390 -10.795 1.00 0.00 C ATOM 210 SG CYS A 18 -1.316 -0.269 -9.697 1.00 0.00 S ATOM 0 H CYS A 18 0.752 -0.136 -8.119 1.00 0.00 H new ATOM 0 HA CYS A 18 2.240 -0.766 -10.600 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.038 0.352 -11.588 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.132 -1.369 -11.273 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.355 -0.776 -10.292 1.00 0.00 H new ATOM 215 N ALA A 19 1.886 1.853 -11.333 1.00 0.00 N ATOM 216 CA ALA A 19 2.242 3.255 -11.512 1.00 0.00 C ATOM 217 C ALA A 19 1.021 4.087 -11.887 1.00 0.00 C ATOM 218 O ALA A 19 0.913 4.581 -13.010 1.00 0.00 O ATOM 219 CB ALA A 19 3.324 3.393 -12.573 1.00 0.00 C ATOM 0 H ALA A 19 1.661 1.361 -12.198 1.00 0.00 H new ATOM 0 HA ALA A 19 2.628 3.631 -10.564 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.580 4.445 -12.697 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.210 2.838 -12.264 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.958 2.995 -13.520 1.00 0.00 H new ATOM 225 N LYS A 20 0.101 4.239 -10.940 1.00 0.00 N ATOM 226 CA LYS A 20 -1.114 5.013 -11.170 1.00 0.00 C ATOM 227 C LYS A 20 -1.437 5.888 -9.964 1.00 0.00 C ATOM 228 O LYS A 20 -1.418 5.424 -8.823 1.00 0.00 O ATOM 229 CB LYS A 20 -2.289 4.079 -11.466 1.00 0.00 C ATOM 230 CG LYS A 20 -2.178 2.726 -10.784 1.00 0.00 C ATOM 231 CD LYS A 20 -3.308 1.799 -11.198 1.00 0.00 C ATOM 232 CE LYS A 20 -3.012 1.115 -12.524 1.00 0.00 C ATOM 233 NZ LYS A 20 -4.258 0.793 -13.272 1.00 0.00 N ATOM 0 H LYS A 20 0.174 3.836 -10.006 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.946 5.660 -12.031 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.214 4.561 -11.150 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.360 3.929 -12.543 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.221 2.269 -11.034 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.194 2.860 -9.702 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.463 1.046 -10.426 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.235 2.367 -11.280 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.380 1.761 -13.133 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.450 0.199 -12.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.014 0.328 -14.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.850 0.156 -12.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.782 1.670 -13.468 1.00 0.00 H new ATOM 247 N THR A 21 -1.737 7.157 -10.222 1.00 0.00 N ATOM 248 CA THR A 21 -2.065 8.097 -9.158 1.00 0.00 C ATOM 249 C THR A 21 -3.508 8.576 -9.273 1.00 0.00 C ATOM 250 O THR A 21 -4.084 8.588 -10.361 1.00 0.00 O ATOM 251 CB THR A 21 -1.128 9.320 -9.179 1.00 0.00 C ATOM 252 OG1 THR A 21 -0.952 9.779 -10.524 1.00 0.00 O ATOM 253 CG2 THR A 21 0.225 8.974 -8.575 1.00 0.00 C ATOM 0 H THR A 21 -1.760 7.557 -11.160 1.00 0.00 H new ATOM 0 HA THR A 21 -1.935 7.565 -8.216 1.00 0.00 H new ATOM 0 HB THR A 21 -1.584 10.110 -8.583 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.357 10.557 -10.529 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.870 9.852 -8.600 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.091 8.652 -7.542 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.685 8.169 -9.149 1.00 0.00 H new ATOM 261 N PHE A 22 -4.087 8.971 -8.144 1.00 0.00 N ATOM 262 CA PHE A 22 -5.464 9.450 -8.118 1.00 0.00 C ATOM 263 C PHE A 22 -5.577 10.737 -7.306 1.00 0.00 C ATOM 264 O PHE A 22 -4.919 10.894 -6.277 1.00 0.00 O ATOM 265 CB PHE A 22 -6.388 8.381 -7.532 1.00 0.00 C ATOM 266 CG PHE A 22 -6.207 7.026 -8.154 1.00 0.00 C ATOM 267 CD1 PHE A 22 -5.085 6.264 -7.871 1.00 0.00 C ATOM 268 CD2 PHE A 22 -7.159 6.514 -9.021 1.00 0.00 C ATOM 269 CE1 PHE A 22 -4.916 5.017 -8.443 1.00 0.00 C ATOM 270 CE2 PHE A 22 -6.996 5.267 -9.595 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.873 4.518 -9.305 1.00 0.00 C ATOM 0 H PHE A 22 -3.624 8.969 -7.235 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.768 9.660 -9.143 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.210 8.306 -6.459 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.423 8.696 -7.662 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.334 6.648 -7.196 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.039 7.096 -9.251 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.036 4.433 -8.216 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.746 4.879 -10.269 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.743 3.543 -9.752 1.00 0.00 H new ATOM 281 N SER A 23 -6.415 11.655 -7.776 1.00 0.00 N ATOM 282 CA SER A 23 -6.611 12.931 -7.097 1.00 0.00 C ATOM 283 C SER A 23 -7.264 12.725 -5.733 1.00 0.00 C ATOM 284 O SER A 23 -6.828 13.291 -4.730 1.00 0.00 O ATOM 285 CB SER A 23 -7.472 13.861 -7.952 1.00 0.00 C ATOM 286 OG SER A 23 -7.885 14.998 -7.213 1.00 0.00 O ATOM 0 H SER A 23 -6.969 11.539 -8.624 1.00 0.00 H new ATOM 0 HA SER A 23 -5.633 13.389 -6.947 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.909 14.179 -8.829 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.347 13.321 -8.314 1.00 0.00 H new ATOM 0 HG SER A 23 -8.433 15.577 -7.783 1.00 0.00 H new ATOM 292 N LEU A 24 -8.314 11.910 -5.704 1.00 0.00 N ATOM 293 CA LEU A 24 -9.029 11.628 -4.464 1.00 0.00 C ATOM 294 C LEU A 24 -8.435 10.414 -3.757 1.00 0.00 C ATOM 295 O LEU A 24 -7.867 9.527 -4.395 1.00 0.00 O ATOM 296 CB LEU A 24 -10.512 11.391 -4.751 1.00 0.00 C ATOM 297 CG LEU A 24 -11.227 12.486 -5.544 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.473 11.931 -6.217 1.00 0.00 C ATOM 299 CD2 LEU A 24 -11.583 13.655 -4.638 1.00 0.00 C ATOM 0 H LEU A 24 -8.688 11.434 -6.524 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.926 12.493 -3.809 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.610 10.453 -5.297 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.029 11.263 -3.800 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.551 12.847 -6.319 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.968 12.725 -6.776 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.192 11.128 -6.898 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.153 11.542 -5.459 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.091 14.424 -5.219 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -12.240 13.310 -3.840 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.673 14.070 -4.204 1.00 0.00 H new ATOM 311 N LYS A 25 -8.572 10.380 -2.436 1.00 0.00 N ATOM 312 CA LYS A 25 -8.052 9.274 -1.641 1.00 0.00 C ATOM 313 C LYS A 25 -8.957 8.051 -1.755 1.00 0.00 C ATOM 314 O LYS A 25 -8.480 6.916 -1.794 1.00 0.00 O ATOM 315 CB LYS A 25 -7.922 9.690 -0.174 1.00 0.00 C ATOM 316 CG LYS A 25 -7.887 8.517 0.790 1.00 0.00 C ATOM 317 CD LYS A 25 -7.089 8.847 2.041 1.00 0.00 C ATOM 318 CE LYS A 25 -5.593 8.717 1.798 1.00 0.00 C ATOM 319 NZ LYS A 25 -4.801 9.498 2.787 1.00 0.00 N ATOM 0 H LYS A 25 -9.039 11.106 -1.893 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.066 9.013 -2.027 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.012 10.278 -0.051 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.758 10.339 0.086 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.905 8.243 1.068 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.448 7.651 0.295 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.319 9.862 2.364 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.387 8.180 2.850 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.306 7.667 1.851 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.357 9.061 0.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.787 9.384 2.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.056 10.504 2.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.006 9.153 3.746 1.00 0.00 H new ATOM 333 N SER A 26 -10.263 8.289 -1.809 1.00 0.00 N ATOM 334 CA SER A 26 -11.234 7.206 -1.916 1.00 0.00 C ATOM 335 C SER A 26 -11.006 6.396 -3.188 1.00 0.00 C ATOM 336 O SER A 26 -11.165 5.176 -3.196 1.00 0.00 O ATOM 337 CB SER A 26 -12.658 7.766 -1.903 1.00 0.00 C ATOM 338 OG SER A 26 -13.147 7.887 -0.579 1.00 0.00 O ATOM 0 H SER A 26 -10.674 9.222 -1.780 1.00 0.00 H new ATOM 0 HA SER A 26 -11.102 6.547 -1.058 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.673 8.741 -2.390 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.314 7.113 -2.478 1.00 0.00 H new ATOM 0 HG SER A 26 -14.058 8.249 -0.598 1.00 0.00 H new ATOM 344 N GLN A 27 -10.632 7.084 -4.262 1.00 0.00 N ATOM 345 CA GLN A 27 -10.382 6.429 -5.540 1.00 0.00 C ATOM 346 C GLN A 27 -9.286 5.377 -5.408 1.00 0.00 C ATOM 347 O GLN A 27 -9.459 4.229 -5.819 1.00 0.00 O ATOM 348 CB GLN A 27 -9.990 7.462 -6.599 1.00 0.00 C ATOM 349 CG GLN A 27 -11.178 8.179 -7.219 1.00 0.00 C ATOM 350 CD GLN A 27 -12.074 7.247 -8.010 1.00 0.00 C ATOM 351 OE1 GLN A 27 -11.677 6.135 -8.362 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.291 7.696 -8.296 1.00 0.00 N ATOM 0 H GLN A 27 -10.496 8.095 -4.272 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.301 5.932 -5.850 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.327 8.199 -6.147 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.424 6.965 -7.387 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.761 8.656 -6.431 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.817 8.973 -7.873 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.579 8.624 -7.985 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -13.938 7.113 -8.827 1.00 0.00 H new ATOM 361 N LEU A 28 -8.157 5.776 -4.833 1.00 0.00 N ATOM 362 CA LEU A 28 -7.030 4.868 -4.646 1.00 0.00 C ATOM 363 C LEU A 28 -7.449 3.638 -3.847 1.00 0.00 C ATOM 364 O LEU A 28 -7.190 2.505 -4.252 1.00 0.00 O ATOM 365 CB LEU A 28 -5.883 5.586 -3.935 1.00 0.00 C ATOM 366 CG LEU A 28 -4.688 4.717 -3.541 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.862 4.358 -4.767 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.828 5.428 -2.507 1.00 0.00 C ATOM 0 H LEU A 28 -7.997 6.722 -4.488 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.691 4.542 -5.629 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.526 6.387 -4.582 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.278 6.056 -3.034 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.065 3.795 -3.098 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.016 3.739 -4.467 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.482 3.807 -5.475 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.496 5.270 -5.239 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.983 4.794 -2.239 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.461 6.366 -2.922 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.424 5.634 -1.618 1.00 0.00 H new ATOM 380 N ILE A 29 -8.100 3.870 -2.712 1.00 0.00 N ATOM 381 CA ILE A 29 -8.558 2.781 -1.858 1.00 0.00 C ATOM 382 C ILE A 29 -9.340 1.746 -2.659 1.00 0.00 C ATOM 383 O ILE A 29 -8.915 0.599 -2.794 1.00 0.00 O ATOM 384 CB ILE A 29 -9.443 3.301 -0.709 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.639 4.231 0.202 1.00 0.00 C ATOM 386 CG2 ILE A 29 -10.016 2.137 0.085 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.486 5.272 0.900 1.00 0.00 C ATOM 0 H ILE A 29 -8.322 4.802 -2.363 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.668 2.314 -1.437 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.271 3.868 -1.135 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.121 3.633 0.952 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.874 4.734 -0.389 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.639 2.520 0.893 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.619 1.510 -0.572 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.201 1.546 0.503 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.851 5.896 1.529 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.984 5.894 0.156 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.235 4.777 1.519 1.00 0.00 H new ATOM 399 N VAL A 30 -10.486 2.160 -3.191 1.00 0.00 N ATOM 400 CA VAL A 30 -11.327 1.269 -3.982 1.00 0.00 C ATOM 401 C VAL A 30 -10.503 0.507 -5.014 1.00 0.00 C ATOM 402 O VAL A 30 -10.687 -0.695 -5.207 1.00 0.00 O ATOM 403 CB VAL A 30 -12.443 2.047 -4.705 1.00 0.00 C ATOM 404 CG1 VAL A 30 -13.281 1.108 -5.559 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.313 2.787 -3.701 1.00 0.00 C ATOM 0 H VAL A 30 -10.853 3.106 -3.089 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.779 0.560 -3.288 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.981 2.783 -5.363 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -14.064 1.675 -6.062 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.645 0.628 -6.303 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.735 0.347 -4.925 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.096 3.331 -4.229 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.767 2.071 -3.016 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.700 3.490 -3.137 1.00 0.00 H new ATOM 415 N HIS A 31 -9.592 1.215 -5.675 1.00 0.00 N ATOM 416 CA HIS A 31 -8.737 0.605 -6.687 1.00 0.00 C ATOM 417 C HIS A 31 -7.956 -0.569 -6.104 1.00 0.00 C ATOM 418 O HIS A 31 -7.975 -1.671 -6.650 1.00 0.00 O ATOM 419 CB HIS A 31 -7.771 1.641 -7.261 1.00 0.00 C ATOM 420 CG HIS A 31 -6.541 1.041 -7.870 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.516 0.501 -9.139 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.288 0.898 -7.377 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.301 0.051 -9.399 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.537 0.281 -8.347 1.00 0.00 N ATOM 0 H HIS A 31 -9.427 2.211 -5.528 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.375 0.231 -7.488 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.290 2.230 -8.017 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.476 2.329 -6.468 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.943 1.211 -6.402 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.986 -0.424 -10.316 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.549 0.040 -8.268 1.00 0.00 H new ATOM 432 N GLN A 32 -7.271 -0.322 -4.992 1.00 0.00 N ATOM 433 CA GLN A 32 -6.482 -1.359 -4.336 1.00 0.00 C ATOM 434 C GLN A 32 -7.268 -2.662 -4.239 1.00 0.00 C ATOM 435 O GLN A 32 -6.689 -3.748 -4.222 1.00 0.00 O ATOM 436 CB GLN A 32 -6.059 -0.899 -2.939 1.00 0.00 C ATOM 437 CG GLN A 32 -4.808 -0.036 -2.936 1.00 0.00 C ATOM 438 CD GLN A 32 -3.533 -0.855 -2.908 1.00 0.00 C ATOM 439 OE1 GLN A 32 -3.526 -2.028 -3.284 1.00 0.00 O ATOM 440 NE2 GLN A 32 -2.443 -0.241 -2.461 1.00 0.00 N ATOM 0 H GLN A 32 -7.246 0.585 -4.527 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.591 -1.538 -4.938 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.878 -0.339 -2.486 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.888 -1.775 -2.313 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.808 0.599 -3.822 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.830 0.625 -2.070 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.493 0.732 -2.159 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.556 -0.743 -2.420 1.00 0.00 H new ATOM 449 N ARG A 33 -8.591 -2.546 -4.174 1.00 0.00 N ATOM 450 CA ARG A 33 -9.457 -3.715 -4.077 1.00 0.00 C ATOM 451 C ARG A 33 -9.724 -4.309 -5.457 1.00 0.00 C ATOM 452 O ARG A 33 -10.830 -4.767 -5.743 1.00 0.00 O ATOM 453 CB ARG A 33 -10.780 -3.341 -3.406 1.00 0.00 C ATOM 454 CG ARG A 33 -10.632 -2.942 -1.947 1.00 0.00 C ATOM 455 CD ARG A 33 -11.929 -3.142 -1.180 1.00 0.00 C ATOM 456 NE ARG A 33 -11.749 -2.961 0.258 1.00 0.00 N ATOM 457 CZ ARG A 33 -11.683 -1.772 0.846 1.00 0.00 C ATOM 458 NH1 ARG A 33 -11.783 -0.664 0.124 1.00 0.00 N ATOM 459 NH2 ARG A 33 -11.518 -1.689 2.160 1.00 0.00 N ATOM 0 H ARG A 33 -9.086 -1.654 -4.187 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.949 -4.464 -3.470 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.236 -2.517 -3.955 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.464 -4.187 -3.475 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.841 -3.533 -1.486 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.328 -1.897 -1.884 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.677 -2.437 -1.543 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.314 -4.143 -1.374 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.670 -3.793 0.843 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.911 -0.723 -0.886 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.732 0.248 0.579 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.442 -2.539 2.719 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -11.467 -0.775 2.611 1.00 0.00 H new