USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=8 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 120:sc= 0.469 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.0918 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.07 K(o=-0.69,f=-2.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.105 USER MOD Single : A 17 GLN : amide:sc= -0.0478 X(o=-0.048,f=-0.048) USER MOD Single : A 20 LYS NZ :NH3+ -141:sc= -0.0306 (180deg=-0.54) 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 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 125 N PRO A 12 -1.005 13.670 -4.998 1.00 0.00 N ATOM 126 CA PRO A 12 -0.492 13.229 -3.698 1.00 0.00 C ATOM 127 C PRO A 12 -0.655 11.727 -3.489 1.00 0.00 C ATOM 128 O PRO A 12 0.232 11.066 -2.948 1.00 0.00 O ATOM 129 CB PRO A 12 -1.352 14.004 -2.696 1.00 0.00 C ATOM 130 CG PRO A 12 -2.617 14.294 -3.427 1.00 0.00 C ATOM 131 CD PRO A 12 -2.229 14.478 -4.868 1.00 0.00 C ATOM 0 HA PRO A 12 0.577 13.416 -3.598 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.540 13.416 -1.798 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.859 14.923 -2.378 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.328 13.476 -3.316 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.098 15.190 -3.035 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.012 14.132 -5.542 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.045 15.526 -5.104 1.00 0.00 H new ATOM 139 N TYR A 13 -1.792 11.194 -3.923 1.00 0.00 N ATOM 140 CA TYR A 13 -2.071 9.770 -3.782 1.00 0.00 C ATOM 141 C TYR A 13 -1.475 8.981 -4.944 1.00 0.00 C ATOM 142 O TYR A 13 -1.266 9.517 -6.031 1.00 0.00 O ATOM 143 CB TYR A 13 -3.580 9.530 -3.708 1.00 0.00 C ATOM 144 CG TYR A 13 -4.272 10.347 -2.640 1.00 0.00 C ATOM 145 CD1 TYR A 13 -4.090 10.061 -1.293 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.106 11.405 -2.979 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.721 10.805 -0.314 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.740 12.155 -2.007 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.544 11.850 -0.676 1.00 0.00 C ATOM 150 OH TYR A 13 -6.173 12.594 0.296 1.00 0.00 O ATOM 0 H TYR A 13 -2.535 11.727 -4.375 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.609 9.424 -2.857 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.024 9.762 -4.676 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.762 8.472 -3.519 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.445 9.244 -1.006 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.262 11.645 -4.020 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.570 10.569 0.729 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.385 12.975 -2.287 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.715 13.293 -0.126 1.00 0.00 H new ATOM 160 N GLY A 14 -1.204 7.701 -4.704 1.00 0.00 N ATOM 161 CA GLY A 14 -0.636 6.857 -5.738 1.00 0.00 C ATOM 162 C GLY A 14 -0.551 5.403 -5.318 1.00 0.00 C ATOM 163 O GLY A 14 -0.413 5.099 -4.133 1.00 0.00 O ATOM 0 H GLY A 14 -1.368 7.234 -3.812 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.242 6.936 -6.641 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.361 7.218 -5.990 1.00 0.00 H new ATOM 167 N CYS A 15 -0.634 4.502 -6.291 1.00 0.00 N ATOM 168 CA CYS A 15 -0.568 3.072 -6.017 1.00 0.00 C ATOM 169 C CYS A 15 0.881 2.598 -5.943 1.00 0.00 C ATOM 170 O CYS A 15 1.767 3.179 -6.570 1.00 0.00 O ATOM 171 CB CYS A 15 -1.317 2.289 -7.097 1.00 0.00 C ATOM 172 SG CYS A 15 -1.504 0.513 -6.734 1.00 0.00 S ATOM 0 H CYS A 15 -0.747 4.737 -7.277 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.041 2.891 -5.052 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.306 2.728 -7.229 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.789 2.402 -8.044 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.767 0.212 -6.680 1.00 0.00 H new ATOM 177 N SER A 16 1.113 1.540 -5.173 1.00 0.00 N ATOM 178 CA SER A 16 2.455 0.991 -5.014 1.00 0.00 C ATOM 179 C SER A 16 2.668 -0.199 -5.944 1.00 0.00 C ATOM 180 O SER A 16 3.700 -0.306 -6.605 1.00 0.00 O ATOM 181 CB SER A 16 2.686 0.566 -3.562 1.00 0.00 C ATOM 182 OG SER A 16 1.906 -0.571 -3.233 1.00 0.00 O ATOM 0 H SER A 16 0.390 1.046 -4.650 1.00 0.00 H new ATOM 0 HA SER A 16 3.173 1.768 -5.276 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.742 0.343 -3.409 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.434 1.390 -2.894 1.00 0.00 H new ATOM 0 HG SER A 16 2.073 -0.824 -2.301 1.00 0.00 H new ATOM 188 N GLN A 17 1.684 -1.091 -5.988 1.00 0.00 N ATOM 189 CA GLN A 17 1.763 -2.275 -6.837 1.00 0.00 C ATOM 190 C GLN A 17 1.991 -1.886 -8.294 1.00 0.00 C ATOM 191 O GLN A 17 2.794 -2.503 -8.994 1.00 0.00 O ATOM 192 CB GLN A 17 0.484 -3.105 -6.712 1.00 0.00 C ATOM 193 CG GLN A 17 0.376 -3.861 -5.398 1.00 0.00 C ATOM 194 CD GLN A 17 1.341 -5.028 -5.315 1.00 0.00 C ATOM 195 OE1 GLN A 17 1.219 -6.003 -6.056 1.00 0.00 O ATOM 196 NE2 GLN A 17 2.308 -4.933 -4.410 1.00 0.00 N ATOM 0 H GLN A 17 0.823 -1.017 -5.446 1.00 0.00 H new ATOM 0 HA GLN A 17 2.610 -2.874 -6.503 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.378 -2.446 -6.815 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.441 -3.817 -7.536 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.568 -3.176 -4.572 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.643 -4.228 -5.277 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.371 -4.106 -3.816 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.987 -5.687 -4.308 1.00 0.00 H new ATOM 205 N CYS A 18 1.279 -0.858 -8.745 1.00 0.00 N ATOM 206 CA CYS A 18 1.402 -0.387 -10.119 1.00 0.00 C ATOM 207 C CYS A 18 1.829 1.078 -10.155 1.00 0.00 C ATOM 208 O CYS A 18 2.101 1.681 -9.117 1.00 0.00 O ATOM 209 CB CYS A 18 0.075 -0.561 -10.860 1.00 0.00 C ATOM 210 SG CYS A 18 -1.203 0.650 -10.392 1.00 0.00 S ATOM 0 H CYS A 18 0.611 -0.336 -8.178 1.00 0.00 H new ATOM 0 HA CYS A 18 2.168 -0.983 -10.615 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.257 -0.485 -11.932 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.305 -1.565 -10.672 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.369 0.629 -9.103 1.00 0.00 H new ATOM 215 N ALA A 19 1.885 1.643 -11.357 1.00 0.00 N ATOM 216 CA ALA A 19 2.277 3.036 -11.528 1.00 0.00 C ATOM 217 C ALA A 19 1.076 3.903 -11.890 1.00 0.00 C ATOM 218 O ALA A 19 0.954 4.372 -13.022 1.00 0.00 O ATOM 219 CB ALA A 19 3.356 3.154 -12.594 1.00 0.00 C ATOM 0 H ALA A 19 1.664 1.157 -12.226 1.00 0.00 H new ATOM 0 HA ALA A 19 2.678 3.394 -10.580 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.639 4.200 -12.711 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.228 2.573 -12.294 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.975 2.773 -13.541 1.00 0.00 H new ATOM 225 N LYS A 20 0.189 4.112 -10.923 1.00 0.00 N ATOM 226 CA LYS A 20 -1.003 4.923 -11.138 1.00 0.00 C ATOM 227 C LYS A 20 -1.110 6.023 -10.087 1.00 0.00 C ATOM 228 O LYS A 20 -0.388 6.016 -9.089 1.00 0.00 O ATOM 229 CB LYS A 20 -2.256 4.045 -11.103 1.00 0.00 C ATOM 230 CG LYS A 20 -2.506 3.291 -12.397 1.00 0.00 C ATOM 231 CD LYS A 20 -3.989 3.054 -12.627 1.00 0.00 C ATOM 232 CE LYS A 20 -4.621 4.194 -13.411 1.00 0.00 C ATOM 233 NZ LYS A 20 -5.140 5.264 -12.515 1.00 0.00 N ATOM 0 H LYS A 20 0.274 3.730 -9.981 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.922 5.390 -12.120 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.165 3.329 -10.287 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.122 4.670 -10.883 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.093 3.855 -13.233 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.984 2.335 -12.368 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.129 2.118 -13.167 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.495 2.947 -11.667 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.884 4.618 -14.093 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.436 3.806 -14.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.042 5.623 -12.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.290 4.876 -11.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.451 6.042 -12.468 1.00 0.00 H new ATOM 247 N THR A 21 -2.018 6.967 -10.315 1.00 0.00 N ATOM 248 CA THR A 21 -2.220 8.073 -9.387 1.00 0.00 C ATOM 249 C THR A 21 -3.697 8.433 -9.275 1.00 0.00 C ATOM 250 O THR A 21 -4.490 8.132 -10.167 1.00 0.00 O ATOM 251 CB THR A 21 -1.431 9.322 -9.821 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.692 9.612 -11.199 1.00 0.00 O ATOM 253 CG2 THR A 21 0.063 9.117 -9.615 1.00 0.00 C ATOM 0 H THR A 21 -2.625 6.988 -11.134 1.00 0.00 H new ATOM 0 HA THR A 21 -1.854 7.741 -8.415 1.00 0.00 H new ATOM 0 HB THR A 21 -1.755 10.161 -9.206 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.188 10.409 -11.467 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.600 10.012 -9.929 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.262 8.925 -8.561 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.399 8.266 -10.208 1.00 0.00 H new ATOM 261 N PHE A 22 -4.061 9.080 -8.173 1.00 0.00 N ATOM 262 CA PHE A 22 -5.444 9.482 -7.943 1.00 0.00 C ATOM 263 C PHE A 22 -5.508 10.799 -7.177 1.00 0.00 C ATOM 264 O PHE A 22 -4.652 11.085 -6.340 1.00 0.00 O ATOM 265 CB PHE A 22 -6.193 8.393 -7.172 1.00 0.00 C ATOM 266 CG PHE A 22 -6.058 7.026 -7.781 1.00 0.00 C ATOM 267 CD1 PHE A 22 -5.008 6.195 -7.425 1.00 0.00 C ATOM 268 CD2 PHE A 22 -6.981 6.573 -8.709 1.00 0.00 C ATOM 269 CE1 PHE A 22 -4.882 4.938 -7.984 1.00 0.00 C ATOM 270 CE2 PHE A 22 -6.860 5.316 -9.272 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.810 4.497 -8.908 1.00 0.00 C ATOM 0 H PHE A 22 -3.417 9.337 -7.425 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.920 9.623 -8.913 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.822 8.364 -6.148 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.249 8.656 -7.121 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.280 6.534 -6.703 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.805 7.209 -8.996 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.058 4.300 -7.699 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.586 4.975 -9.995 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.714 3.514 -9.344 1.00 0.00 H new ATOM 281 N SER A 23 -6.530 11.598 -7.468 1.00 0.00 N ATOM 282 CA SER A 23 -6.705 12.887 -6.810 1.00 0.00 C ATOM 283 C SER A 23 -7.360 12.715 -5.443 1.00 0.00 C ATOM 284 O SER A 23 -6.905 13.282 -4.448 1.00 0.00 O ATOM 285 CB SER A 23 -7.552 13.818 -7.681 1.00 0.00 C ATOM 286 OG SER A 23 -7.753 15.068 -7.045 1.00 0.00 O ATOM 0 H SER A 23 -7.250 11.375 -8.156 1.00 0.00 H new ATOM 0 HA SER A 23 -5.720 13.331 -6.668 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.060 13.970 -8.642 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.516 13.352 -7.887 1.00 0.00 H new ATOM 0 HG SER A 23 -8.295 15.645 -7.622 1.00 0.00 H new ATOM 292 N LEU A 24 -8.430 11.929 -5.402 1.00 0.00 N ATOM 293 CA LEU A 24 -9.149 11.681 -4.157 1.00 0.00 C ATOM 294 C LEU A 24 -8.779 10.320 -3.576 1.00 0.00 C ATOM 295 O LEU A 24 -8.759 9.315 -4.286 1.00 0.00 O ATOM 296 CB LEU A 24 -10.658 11.754 -4.394 1.00 0.00 C ATOM 297 CG LEU A 24 -11.184 13.065 -4.979 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.590 12.880 -5.527 1.00 0.00 C ATOM 299 CD2 LEU A 24 -11.160 14.165 -3.927 1.00 0.00 C ATOM 0 H LEU A 24 -8.819 11.453 -6.216 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.862 12.451 -3.441 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.940 10.942 -5.064 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.163 11.574 -3.445 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.533 13.361 -5.801 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.947 13.824 -5.939 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.578 12.123 -6.311 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.254 12.560 -4.724 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.538 15.091 -4.360 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.788 13.876 -3.084 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.137 14.316 -3.582 1.00 0.00 H new ATOM 311 N LYS A 25 -8.488 10.295 -2.280 1.00 0.00 N ATOM 312 CA LYS A 25 -8.122 9.058 -1.601 1.00 0.00 C ATOM 313 C LYS A 25 -9.111 7.944 -1.929 1.00 0.00 C ATOM 314 O LYS A 25 -8.716 6.824 -2.250 1.00 0.00 O ATOM 315 CB LYS A 25 -8.069 9.279 -0.088 1.00 0.00 C ATOM 316 CG LYS A 25 -7.259 8.228 0.652 1.00 0.00 C ATOM 317 CD LYS A 25 -6.968 8.653 2.082 1.00 0.00 C ATOM 318 CE LYS A 25 -6.083 7.642 2.795 1.00 0.00 C ATOM 319 NZ LYS A 25 -4.637 7.899 2.546 1.00 0.00 N ATOM 0 H LYS A 25 -8.499 11.119 -1.678 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.135 8.758 -1.953 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.643 10.262 0.113 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.085 9.286 0.306 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.803 7.284 0.656 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.321 8.053 0.125 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.480 9.628 2.081 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.905 8.766 2.627 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.279 7.679 3.867 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.336 6.637 2.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.067 7.189 3.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.444 7.839 1.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.389 8.849 2.890 1.00 0.00 H new ATOM 333 N SER A 26 -10.400 8.261 -1.846 1.00 0.00 N ATOM 334 CA SER A 26 -11.446 7.286 -2.132 1.00 0.00 C ATOM 335 C SER A 26 -11.104 6.471 -3.375 1.00 0.00 C ATOM 336 O SER A 26 -11.231 5.247 -3.381 1.00 0.00 O ATOM 337 CB SER A 26 -12.790 7.990 -2.323 1.00 0.00 C ATOM 338 OG SER A 26 -13.228 8.590 -1.117 1.00 0.00 O ATOM 0 H SER A 26 -10.744 9.185 -1.583 1.00 0.00 H new ATOM 0 HA SER A 26 -11.518 6.607 -1.282 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.699 8.750 -3.099 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.534 7.272 -2.667 1.00 0.00 H new ATOM 0 HG SER A 26 -14.088 9.035 -1.267 1.00 0.00 H new ATOM 344 N GLN A 27 -10.671 7.160 -4.426 1.00 0.00 N ATOM 345 CA GLN A 27 -10.311 6.500 -5.676 1.00 0.00 C ATOM 346 C GLN A 27 -9.179 5.502 -5.458 1.00 0.00 C ATOM 347 O GLN A 27 -9.219 4.381 -5.968 1.00 0.00 O ATOM 348 CB GLN A 27 -9.900 7.536 -6.723 1.00 0.00 C ATOM 349 CG GLN A 27 -10.981 8.561 -7.023 1.00 0.00 C ATOM 350 CD GLN A 27 -10.847 9.164 -8.407 1.00 0.00 C ATOM 351 OE1 GLN A 27 -9.877 9.864 -8.700 1.00 0.00 O ATOM 352 NE2 GLN A 27 -11.822 8.895 -9.268 1.00 0.00 N ATOM 0 H GLN A 27 -10.561 8.174 -4.437 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.185 5.957 -6.036 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.006 8.054 -6.377 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.633 7.021 -7.646 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.959 8.089 -6.930 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.938 9.356 -6.279 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.607 8.310 -8.983 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.785 9.273 -10.215 1.00 0.00 H new ATOM 361 N LEU A 28 -8.171 5.915 -4.699 1.00 0.00 N ATOM 362 CA LEU A 28 -7.026 5.056 -4.414 1.00 0.00 C ATOM 363 C LEU A 28 -7.458 3.808 -3.652 1.00 0.00 C ATOM 364 O LEU A 28 -7.079 2.691 -4.006 1.00 0.00 O ATOM 365 CB LEU A 28 -5.977 5.823 -3.607 1.00 0.00 C ATOM 366 CG LEU A 28 -4.798 5.000 -3.085 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.731 4.856 -4.159 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.215 5.639 -1.833 1.00 0.00 C ATOM 0 H LEU A 28 -8.122 6.839 -4.270 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.590 4.746 -5.364 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.585 6.627 -4.230 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.473 6.291 -2.756 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.160 4.005 -2.826 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.900 4.268 -3.770 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.155 4.354 -5.028 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.372 5.843 -4.450 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.377 5.040 -1.475 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.868 6.646 -2.066 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.981 5.689 -1.060 1.00 0.00 H new ATOM 380 N ILE A 29 -8.254 4.005 -2.607 1.00 0.00 N ATOM 381 CA ILE A 29 -8.741 2.894 -1.798 1.00 0.00 C ATOM 382 C ILE A 29 -9.413 1.835 -2.664 1.00 0.00 C ATOM 383 O ILE A 29 -8.985 0.682 -2.699 1.00 0.00 O ATOM 384 CB ILE A 29 -9.737 3.373 -0.725 1.00 0.00 C ATOM 385 CG1 ILE A 29 -9.051 4.334 0.248 1.00 0.00 C ATOM 386 CG2 ILE A 29 -10.324 2.184 0.021 1.00 0.00 C ATOM 387 CD1 ILE A 29 -10.016 5.219 1.004 1.00 0.00 C ATOM 0 H ILE A 29 -8.576 4.923 -2.300 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.872 2.458 -1.306 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.550 3.906 -1.218 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.464 3.757 0.962 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.353 4.962 -0.306 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.026 2.539 0.776 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.845 1.534 -0.682 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.522 1.626 0.505 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.460 5.874 1.675 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.586 5.823 0.298 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.699 4.599 1.585 1.00 0.00 H new ATOM 399 N VAL A 30 -10.470 2.236 -3.365 1.00 0.00 N ATOM 400 CA VAL A 30 -11.201 1.323 -4.235 1.00 0.00 C ATOM 401 C VAL A 30 -10.264 0.636 -5.223 1.00 0.00 C ATOM 402 O VAL A 30 -10.406 -0.554 -5.506 1.00 0.00 O ATOM 403 CB VAL A 30 -12.306 2.057 -5.018 1.00 0.00 C ATOM 404 CG1 VAL A 30 -13.044 1.092 -5.933 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.270 2.741 -4.062 1.00 0.00 C ATOM 0 H VAL A 30 -10.838 3.187 -3.347 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.660 0.572 -3.591 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.840 2.823 -5.638 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.821 1.629 -6.478 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.341 0.653 -6.641 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.500 0.301 -5.337 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.044 3.255 -4.632 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.731 1.995 -3.414 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.727 3.464 -3.453 1.00 0.00 H new ATOM 415 N HIS A 31 -9.305 1.394 -5.745 1.00 0.00 N ATOM 416 CA HIS A 31 -8.342 0.859 -6.701 1.00 0.00 C ATOM 417 C HIS A 31 -7.477 -0.219 -6.055 1.00 0.00 C ATOM 418 O HIS A 31 -7.264 -1.285 -6.632 1.00 0.00 O ATOM 419 CB HIS A 31 -7.458 1.979 -7.249 1.00 0.00 C ATOM 420 CG HIS A 31 -6.293 1.485 -8.051 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.413 1.017 -9.342 1.00 0.00 N ATOM 422 CD2 HIS A 31 -4.980 1.390 -7.737 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.224 0.653 -9.788 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.336 0.870 -8.834 1.00 0.00 N ATOM 0 H HIS A 31 -9.174 2.381 -5.522 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.897 0.410 -7.525 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.064 2.637 -7.871 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.088 2.578 -6.417 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.524 1.671 -6.799 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.014 0.247 -10.766 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.336 0.682 -8.901 1.00 0.00 H new ATOM 432 N GLN A 32 -6.980 0.068 -4.856 1.00 0.00 N ATOM 433 CA GLN A 32 -6.137 -0.877 -4.133 1.00 0.00 C ATOM 434 C GLN A 32 -6.783 -2.258 -4.086 1.00 0.00 C ATOM 435 O GLN A 32 -6.114 -3.258 -3.828 1.00 0.00 O ATOM 436 CB GLN A 32 -5.873 -0.375 -2.713 1.00 0.00 C ATOM 437 CG GLN A 32 -4.911 0.800 -2.652 1.00 0.00 C ATOM 438 CD GLN A 32 -4.211 0.912 -1.312 1.00 0.00 C ATOM 439 OE1 GLN A 32 -4.830 1.244 -0.301 1.00 0.00 O ATOM 440 NE2 GLN A 32 -2.912 0.634 -1.297 1.00 0.00 N ATOM 0 H GLN A 32 -7.146 0.947 -4.365 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.188 -0.958 -4.664 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.819 -0.083 -2.258 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.472 -1.194 -2.116 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.165 0.695 -3.440 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.457 1.722 -2.851 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.439 0.363 -2.159 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.388 0.692 -0.424 1.00 0.00 H new ATOM 449 N ARG A 33 -8.088 -2.304 -4.335 1.00 0.00 N ATOM 450 CA ARG A 33 -8.824 -3.562 -4.318 1.00 0.00 C ATOM 451 C ARG A 33 -8.791 -4.230 -5.690 1.00 0.00 C ATOM 452 O ARG A 33 -9.773 -4.833 -6.122 1.00 0.00 O ATOM 453 CB ARG A 33 -10.274 -3.323 -3.891 1.00 0.00 C ATOM 454 CG ARG A 33 -10.410 -2.765 -2.484 1.00 0.00 C ATOM 455 CD ARG A 33 -11.858 -2.773 -2.019 1.00 0.00 C ATOM 456 NE ARG A 33 -12.311 -4.115 -1.663 1.00 0.00 N ATOM 457 CZ ARG A 33 -11.891 -4.771 -0.587 1.00 0.00 C ATOM 458 NH1 ARG A 33 -11.012 -4.212 0.234 1.00 0.00 N ATOM 459 NH2 ARG A 33 -12.350 -5.989 -0.330 1.00 0.00 N ATOM 0 H ARG A 33 -8.657 -1.485 -4.551 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.344 -4.225 -3.598 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.742 -2.633 -4.593 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.822 -4.263 -3.955 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.803 -3.355 -1.797 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.024 -1.746 -2.457 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.966 -2.114 -1.158 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.494 -2.373 -2.808 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.987 -4.574 -2.274 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.657 -3.276 0.040 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.691 -4.718 1.059 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -13.026 -6.422 -0.959 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.027 -6.492 0.496 1.00 0.00 H new