USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 193 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 140:sc= -0.823 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= 0.352 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.88! K(o=-8.9!,f=-7.7) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.52! C(o=-8.9!,f=-9.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 140:sc= -1.3 (180deg=-3.68!) 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 23 HIS : no HD1:sc= -1.19 K(o=-1.2,f=-1.8) USER MOD Single : A 25 HIS : no HD1:sc= -1.51 K(o=-1.5,f=-0.76) USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.0507 USER MOD Single : A 27 HIS : no HD1:sc= -0.127 X(o=-0.13,f=-0.0038) USER MOD Single : A 29 ASN : amide:sc= -0.0585 K(o=-0.058,f=-1.5) USER MOD Single : A 36 THR OG1 : rot 46:sc= 0.515 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -8.452 -1.266 -1.556 1.00 0.00 N ATOM 136 CA TYR A 13 -7.112 -0.750 -1.808 1.00 0.00 C ATOM 137 C TYR A 13 -6.136 -1.221 -0.734 1.00 0.00 C ATOM 138 O TYR A 13 -6.498 -1.356 0.435 1.00 0.00 O ATOM 139 CB TYR A 13 -7.132 0.778 -1.860 1.00 0.00 C ATOM 140 CG TYR A 13 -8.313 1.343 -2.616 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.251 1.545 -3.990 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.490 1.676 -1.957 1.00 0.00 C ATOM 143 CE1 TYR A 13 -9.328 2.062 -4.684 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.572 2.192 -2.644 1.00 0.00 C ATOM 145 CZ TYR A 13 -10.486 2.383 -4.008 1.00 0.00 C ATOM 146 OH TYR A 13 -11.561 2.898 -4.695 1.00 0.00 O ATOM 0 HA TYR A 13 -6.778 -1.135 -2.771 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.143 1.168 -0.842 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.211 1.129 -2.326 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.346 1.294 -4.524 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.560 1.529 -0.889 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.263 2.214 -5.751 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.480 2.444 -2.116 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.297 3.069 -4.071 1.00 0.00 H new ATOM 156 N LYS A 14 -4.896 -1.470 -1.140 1.00 0.00 N ATOM 157 CA LYS A 14 -3.864 -1.924 -0.214 1.00 0.00 C ATOM 158 C LYS A 14 -2.476 -1.540 -0.715 1.00 0.00 C ATOM 159 O LYS A 14 -1.971 -2.118 -1.679 1.00 0.00 O ATOM 160 CB LYS A 14 -3.950 -3.441 -0.028 1.00 0.00 C ATOM 161 CG LYS A 14 -2.874 -4.003 0.885 1.00 0.00 C ATOM 162 CD LYS A 14 -1.629 -4.393 0.106 1.00 0.00 C ATOM 163 CE LYS A 14 -0.866 -5.512 0.799 1.00 0.00 C ATOM 164 NZ LYS A 14 0.587 -5.475 0.477 1.00 0.00 N ATOM 0 H LYS A 14 -4.581 -1.365 -2.104 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.031 -1.436 0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.929 -3.694 0.379 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.876 -3.923 -1.003 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.614 -3.262 1.641 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.262 -4.874 1.413 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.911 -4.711 -0.898 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.981 -3.524 -0.005 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.001 -5.430 1.877 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.280 -6.474 0.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.138 -5.694 1.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.797 -6.178 -0.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.842 -4.527 0.134 1.00 0.00 H new ATOM 178 N CYS A 15 -1.863 -0.564 -0.056 1.00 0.00 N ATOM 179 CA CYS A 15 -0.532 -0.103 -0.433 1.00 0.00 C ATOM 180 C CYS A 15 0.449 -1.269 -0.497 1.00 0.00 C ATOM 181 O CYS A 15 0.606 -2.017 0.468 1.00 0.00 O ATOM 182 CB CYS A 15 -0.031 0.945 0.563 1.00 0.00 C ATOM 183 SG CYS A 15 1.510 1.774 0.057 1.00 0.00 S ATOM 0 H CYS A 15 -2.267 -0.076 0.743 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.598 0.349 -1.423 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.807 1.698 0.703 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.127 0.466 1.529 1.00 0.00 H new ATOM 0 HG CYS A 15 1.439 3.039 0.349 1.00 0.00 H new ATOM 188 N SER A 16 1.108 -1.418 -1.642 1.00 0.00 N ATOM 189 CA SER A 16 2.072 -2.495 -1.835 1.00 0.00 C ATOM 190 C SER A 16 3.453 -2.086 -1.330 1.00 0.00 C ATOM 191 O SER A 16 4.251 -2.929 -0.924 1.00 0.00 O ATOM 192 CB SER A 16 2.151 -2.880 -3.313 1.00 0.00 C ATOM 193 OG SER A 16 1.103 -3.767 -3.666 1.00 0.00 O ATOM 0 H SER A 16 0.992 -0.806 -2.450 1.00 0.00 H new ATOM 0 HA SER A 16 1.734 -3.357 -1.260 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.095 -1.983 -3.929 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.113 -3.349 -3.519 1.00 0.00 H new ATOM 0 HG SER A 16 1.175 -3.997 -4.616 1.00 0.00 H new ATOM 199 N GLU A 17 3.725 -0.785 -1.360 1.00 0.00 N ATOM 200 CA GLU A 17 5.009 -0.263 -0.907 1.00 0.00 C ATOM 201 C GLU A 17 5.337 -0.769 0.495 1.00 0.00 C ATOM 202 O GLU A 17 6.420 -1.303 0.736 1.00 0.00 O ATOM 203 CB GLU A 17 4.995 1.267 -0.919 1.00 0.00 C ATOM 204 CG GLU A 17 5.322 1.868 -2.276 1.00 0.00 C ATOM 205 CD GLU A 17 6.809 2.090 -2.472 1.00 0.00 C ATOM 206 OE1 GLU A 17 7.607 1.381 -1.824 1.00 0.00 O ATOM 207 OE2 GLU A 17 7.175 2.974 -3.275 1.00 0.00 O ATOM 0 H GLU A 17 3.074 -0.074 -1.693 1.00 0.00 H new ATOM 0 HA GLU A 17 5.779 -0.617 -1.592 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.011 1.615 -0.604 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.713 1.634 -0.186 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.950 1.209 -3.060 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.799 2.818 -2.384 1.00 0.00 H new ATOM 214 N CYS A 18 4.395 -0.597 1.415 1.00 0.00 N ATOM 215 CA CYS A 18 4.583 -1.034 2.793 1.00 0.00 C ATOM 216 C CYS A 18 3.709 -2.246 3.103 1.00 0.00 C ATOM 217 O CYS A 18 4.139 -3.177 3.783 1.00 0.00 O ATOM 218 CB CYS A 18 4.255 0.106 3.761 1.00 0.00 C ATOM 219 SG CYS A 18 2.637 0.889 3.467 1.00 0.00 S ATOM 0 H CYS A 18 3.493 -0.158 1.231 1.00 0.00 H new ATOM 0 HA CYS A 18 5.628 -1.319 2.918 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.280 -0.279 4.781 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.033 0.866 3.688 1.00 0.00 H new ATOM 0 HG CYS A 18 2.481 1.098 2.193 1.00 0.00 H new ATOM 224 N GLY A 19 2.479 -2.226 2.599 1.00 0.00 N ATOM 225 CA GLY A 19 1.564 -3.328 2.833 1.00 0.00 C ATOM 226 C GLY A 19 0.443 -2.959 3.784 1.00 0.00 C ATOM 227 O GLY A 19 0.044 -3.763 4.627 1.00 0.00 O ATOM 0 H GLY A 19 2.100 -1.467 2.033 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.139 -3.651 1.883 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.117 -4.175 3.239 1.00 0.00 H new ATOM 231 N LYS A 20 -0.067 -1.739 3.651 1.00 0.00 N ATOM 232 CA LYS A 20 -1.149 -1.264 4.505 1.00 0.00 C ATOM 233 C LYS A 20 -2.463 -1.199 3.734 1.00 0.00 C ATOM 234 O LYS A 20 -2.474 -1.235 2.504 1.00 0.00 O ATOM 235 CB LYS A 20 -0.809 0.116 5.073 1.00 0.00 C ATOM 236 CG LYS A 20 0.232 0.080 6.178 1.00 0.00 C ATOM 237 CD LYS A 20 0.675 1.478 6.573 1.00 0.00 C ATOM 238 CE LYS A 20 2.077 1.474 7.163 1.00 0.00 C ATOM 239 NZ LYS A 20 2.476 2.821 7.655 1.00 0.00 N ATOM 0 H LYS A 20 0.252 -1.061 2.959 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.266 -1.970 5.327 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.447 0.753 4.266 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.719 0.575 5.458 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.178 -0.432 7.049 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.096 -0.496 5.847 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.649 2.129 5.699 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.025 1.891 7.299 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.123 0.759 7.985 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.788 1.138 6.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.437 2.776 8.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.457 3.498 6.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.813 3.131 8.394 1.00 0.00 H new ATOM 253 N ALA A 21 -3.569 -1.101 4.464 1.00 0.00 N ATOM 254 CA ALA A 21 -4.887 -1.027 3.848 1.00 0.00 C ATOM 255 C ALA A 21 -5.688 0.147 4.403 1.00 0.00 C ATOM 256 O ALA A 21 -5.612 0.455 5.593 1.00 0.00 O ATOM 257 CB ALA A 21 -5.643 -2.330 4.060 1.00 0.00 C ATOM 0 H ALA A 21 -3.578 -1.071 5.484 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.752 -0.868 2.778 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.626 -2.260 3.594 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.086 -3.151 3.610 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.760 -2.513 5.128 1.00 0.00 H new ATOM 263 N PHE A 22 -6.453 0.799 3.534 1.00 0.00 N ATOM 264 CA PHE A 22 -7.266 1.940 3.938 1.00 0.00 C ATOM 265 C PHE A 22 -8.714 1.762 3.490 1.00 0.00 C ATOM 266 O PHE A 22 -8.987 1.127 2.470 1.00 0.00 O ATOM 267 CB PHE A 22 -6.695 3.233 3.352 1.00 0.00 C ATOM 268 CG PHE A 22 -5.243 3.445 3.671 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.863 4.090 4.837 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.257 2.999 2.805 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.527 4.287 5.133 1.00 0.00 C ATOM 272 CE2 PHE A 22 -2.920 3.193 3.095 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.555 3.837 4.261 1.00 0.00 C ATOM 0 H PHE A 22 -6.527 0.557 2.546 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.245 2.002 5.026 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.823 3.220 2.270 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.269 4.079 3.730 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.619 4.443 5.523 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.537 2.494 1.893 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.244 4.792 6.045 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.162 2.842 2.411 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.511 3.989 4.491 1.00 0.00 H new ATOM 283 N HIS A 23 -9.639 2.326 4.260 1.00 0.00 N ATOM 284 CA HIS A 23 -11.060 2.230 3.943 1.00 0.00 C ATOM 285 C HIS A 23 -11.368 2.916 2.616 1.00 0.00 C ATOM 286 O HIS A 23 -12.033 2.346 1.751 1.00 0.00 O ATOM 287 CB HIS A 23 -11.896 2.854 5.060 1.00 0.00 C ATOM 288 CG HIS A 23 -13.368 2.841 4.785 1.00 0.00 C ATOM 289 ND1 HIS A 23 -14.251 3.724 5.370 1.00 0.00 N ATOM 290 CD2 HIS A 23 -14.112 2.045 3.981 1.00 0.00 C ATOM 291 CE1 HIS A 23 -15.474 3.472 4.938 1.00 0.00 C ATOM 292 NE2 HIS A 23 -15.417 2.457 4.094 1.00 0.00 N ATOM 0 H HIS A 23 -9.431 2.854 5.107 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.317 1.175 3.854 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -11.704 2.318 5.989 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -11.572 3.884 5.213 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -13.747 1.236 3.365 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -16.368 4.005 5.226 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -16.213 2.046 3.606 1.00 0.00 H new ATOM 300 N ARG A 24 -10.882 4.144 2.463 1.00 0.00 N ATOM 301 CA ARG A 24 -11.108 4.909 1.243 1.00 0.00 C ATOM 302 C ARG A 24 -9.795 5.153 0.504 1.00 0.00 C ATOM 303 O ARG A 24 -8.731 5.237 1.118 1.00 0.00 O ATOM 304 CB ARG A 24 -11.778 6.245 1.569 1.00 0.00 C ATOM 305 CG ARG A 24 -13.127 6.098 2.255 1.00 0.00 C ATOM 306 CD ARG A 24 -13.626 7.430 2.792 1.00 0.00 C ATOM 307 NE ARG A 24 -13.181 7.670 4.162 1.00 0.00 N ATOM 308 CZ ARG A 24 -13.819 7.211 5.233 1.00 0.00 C ATOM 309 NH1 ARG A 24 -14.923 6.491 5.093 1.00 0.00 N ATOM 310 NH2 ARG A 24 -13.351 7.471 6.447 1.00 0.00 N ATOM 0 H ARG A 24 -10.329 4.630 3.169 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.767 4.329 0.597 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.116 6.827 2.209 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.909 6.811 0.647 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.853 5.694 1.550 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.045 5.382 3.073 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.271 8.236 2.149 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.715 7.450 2.756 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.334 8.220 4.304 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.285 6.288 4.161 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.411 6.140 5.917 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.501 8.024 6.558 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.841 7.118 7.269 1.00 0.00 H new ATOM 324 N HIS A 25 -9.879 5.265 -0.818 1.00 0.00 N ATOM 325 CA HIS A 25 -8.698 5.500 -1.641 1.00 0.00 C ATOM 326 C HIS A 25 -8.007 6.801 -1.243 1.00 0.00 C ATOM 327 O HIS A 25 -6.781 6.865 -1.155 1.00 0.00 O ATOM 328 CB HIS A 25 -9.082 5.545 -3.121 1.00 0.00 C ATOM 329 CG HIS A 25 -9.448 6.915 -3.603 1.00 0.00 C ATOM 330 ND1 HIS A 25 -10.750 7.364 -3.673 1.00 0.00 N ATOM 331 CD2 HIS A 25 -8.674 7.936 -4.039 1.00 0.00 C ATOM 332 CE1 HIS A 25 -10.761 8.603 -4.133 1.00 0.00 C ATOM 333 NE2 HIS A 25 -9.514 8.973 -4.363 1.00 0.00 N ATOM 0 H HIS A 25 -10.752 5.197 -1.342 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.003 4.676 -1.478 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -8.249 5.170 -3.716 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.923 4.872 -3.290 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -7.597 7.935 -4.117 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -11.640 9.210 -4.294 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -9.222 9.882 -4.723 1.00 0.00 H new ATOM 341 N THR A 26 -8.804 7.838 -1.003 1.00 0.00 N ATOM 342 CA THR A 26 -8.270 9.138 -0.617 1.00 0.00 C ATOM 343 C THR A 26 -7.170 8.992 0.429 1.00 0.00 C ATOM 344 O THR A 26 -6.091 9.570 0.295 1.00 0.00 O ATOM 345 CB THR A 26 -9.374 10.056 -0.059 1.00 0.00 C ATOM 346 OG1 THR A 26 -10.037 9.415 1.037 1.00 0.00 O ATOM 347 CG2 THR A 26 -10.388 10.400 -1.139 1.00 0.00 C ATOM 0 H THR A 26 -9.821 7.802 -1.069 1.00 0.00 H new ATOM 0 HA THR A 26 -7.854 9.589 -1.518 1.00 0.00 H new ATOM 0 HB THR A 26 -8.908 10.978 0.288 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.736 10.006 1.387 1.00 0.00 H new ATOM 0 HG21 THR A 26 -11.158 11.049 -0.722 1.00 0.00 H new ATOM 0 HG22 THR A 26 -9.886 10.913 -1.959 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.848 9.485 -1.511 1.00 0.00 H new ATOM 355 N HIS A 27 -7.450 8.216 1.471 1.00 0.00 N ATOM 356 CA HIS A 27 -6.484 7.992 2.540 1.00 0.00 C ATOM 357 C HIS A 27 -5.205 7.363 1.994 1.00 0.00 C ATOM 358 O HIS A 27 -4.099 7.801 2.314 1.00 0.00 O ATOM 359 CB HIS A 27 -7.085 7.095 3.622 1.00 0.00 C ATOM 360 CG HIS A 27 -8.068 7.800 4.506 1.00 0.00 C ATOM 361 ND1 HIS A 27 -9.052 7.141 5.212 1.00 0.00 N ATOM 362 CD2 HIS A 27 -8.213 9.114 4.798 1.00 0.00 C ATOM 363 CE1 HIS A 27 -9.761 8.019 5.899 1.00 0.00 C ATOM 364 NE2 HIS A 27 -9.271 9.224 5.665 1.00 0.00 N ATOM 0 H HIS A 27 -8.339 7.732 1.598 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.235 8.959 2.978 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.579 6.247 3.147 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.280 6.692 4.237 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.608 9.925 4.419 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.598 7.791 6.542 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.622 10.094 6.064 1.00 0.00 H new ATOM 372 N LEU A 28 -5.364 6.334 1.169 1.00 0.00 N ATOM 373 CA LEU A 28 -4.223 5.644 0.578 1.00 0.00 C ATOM 374 C LEU A 28 -3.319 6.623 -0.164 1.00 0.00 C ATOM 375 O LEU A 28 -2.118 6.691 0.094 1.00 0.00 O ATOM 376 CB LEU A 28 -4.702 4.550 -0.377 1.00 0.00 C ATOM 377 CG LEU A 28 -3.661 4.014 -1.360 1.00 0.00 C ATOM 378 CD1 LEU A 28 -2.847 2.899 -0.721 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.333 3.522 -2.634 1.00 0.00 C ATOM 0 H LEU A 28 -6.272 5.959 0.894 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.649 5.188 1.384 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.075 3.716 0.217 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.546 4.938 -0.948 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.984 4.827 -1.621 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.111 2.530 -1.436 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.335 3.282 0.162 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.511 2.085 -0.430 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.577 3.144 -3.322 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.034 2.723 -2.391 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.871 4.346 -3.103 1.00 0.00 H new ATOM 391 N ASN A 29 -3.905 7.380 -1.085 1.00 0.00 N ATOM 392 CA ASN A 29 -3.152 8.357 -1.864 1.00 0.00 C ATOM 393 C ASN A 29 -2.371 9.296 -0.949 1.00 0.00 C ATOM 394 O ASN A 29 -1.149 9.397 -1.046 1.00 0.00 O ATOM 395 CB ASN A 29 -4.096 9.165 -2.757 1.00 0.00 C ATOM 396 CG ASN A 29 -3.350 10.011 -3.770 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.127 9.933 -3.880 1.00 0.00 O ATOM 398 ND2 ASN A 29 -4.087 10.826 -4.517 1.00 0.00 N ATOM 0 H ASN A 29 -4.899 7.336 -1.311 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.443 7.817 -2.491 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.768 8.485 -3.280 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.716 9.810 -2.135 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.641 11.420 -5.216 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.099 10.858 -4.391 1.00 0.00 H new ATOM 405 N GLU A 30 -3.087 9.980 -0.062 1.00 0.00 N ATOM 406 CA GLU A 30 -2.460 10.911 0.869 1.00 0.00 C ATOM 407 C GLU A 30 -1.359 10.221 1.670 1.00 0.00 C ATOM 408 O GLU A 30 -0.453 10.872 2.191 1.00 0.00 O ATOM 409 CB GLU A 30 -3.505 11.498 1.820 1.00 0.00 C ATOM 410 CG GLU A 30 -4.183 12.747 1.283 1.00 0.00 C ATOM 411 CD GLU A 30 -5.199 12.441 0.200 1.00 0.00 C ATOM 412 OE1 GLU A 30 -4.781 12.094 -0.924 1.00 0.00 O ATOM 413 OE2 GLU A 30 -6.412 12.548 0.477 1.00 0.00 O ATOM 0 H GLU A 30 -4.100 9.907 0.031 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.013 11.718 0.289 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.264 10.742 2.024 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.027 11.734 2.771 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.678 13.268 2.103 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.427 13.424 0.885 1.00 0.00 H new ATOM 420 N HIS A 31 -1.445 8.897 1.764 1.00 0.00 N ATOM 421 CA HIS A 31 -0.456 8.118 2.500 1.00 0.00 C ATOM 422 C HIS A 31 0.770 7.840 1.637 1.00 0.00 C ATOM 423 O HIS A 31 1.904 8.065 2.060 1.00 0.00 O ATOM 424 CB HIS A 31 -1.068 6.801 2.978 1.00 0.00 C ATOM 425 CG HIS A 31 -0.066 5.700 3.143 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.554 5.419 4.342 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.423 4.806 2.251 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.382 4.402 4.181 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.320 4.012 2.921 1.00 0.00 N ATOM 0 H HIS A 31 -2.189 8.342 1.340 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.142 8.700 3.366 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.572 6.968 3.930 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.830 6.484 2.266 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.157 4.732 1.207 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.003 3.965 4.949 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.853 3.245 2.512 1.00 0.00 H new ATOM 437 N ARG A 32 0.535 7.347 0.425 1.00 0.00 N ATOM 438 CA ARG A 32 1.620 7.036 -0.498 1.00 0.00 C ATOM 439 C ARG A 32 2.769 8.028 -0.339 1.00 0.00 C ATOM 440 O ARG A 32 3.935 7.676 -0.517 1.00 0.00 O ATOM 441 CB ARG A 32 1.113 7.054 -1.941 1.00 0.00 C ATOM 442 CG ARG A 32 0.020 6.033 -2.214 1.00 0.00 C ATOM 443 CD ARG A 32 -0.199 5.838 -3.706 1.00 0.00 C ATOM 444 NE ARG A 32 -1.556 5.387 -4.006 1.00 0.00 N ATOM 445 CZ ARG A 32 -2.126 5.514 -5.199 1.00 0.00 C ATOM 446 NH1 ARG A 32 -1.460 6.075 -6.199 1.00 0.00 N ATOM 447 NH2 ARG A 32 -3.364 5.079 -5.394 1.00 0.00 N ATOM 0 H ARG A 32 -0.398 7.154 0.059 1.00 0.00 H new ATOM 0 HA ARG A 32 1.988 6.037 -0.263 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.735 8.050 -2.172 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.950 6.867 -2.614 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.288 5.080 -1.757 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.910 6.360 -1.748 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.005 6.776 -4.226 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.517 5.109 -4.085 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.095 4.951 -3.258 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.508 6.410 -6.053 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.900 6.171 -7.114 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.879 4.646 -4.627 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.801 5.177 -6.311 1.00 0.00 H new ATOM 461 N ARG A 33 2.431 9.269 -0.005 1.00 0.00 N ATOM 462 CA ARG A 33 3.434 10.312 0.176 1.00 0.00 C ATOM 463 C ARG A 33 4.586 9.814 1.044 1.00 0.00 C ATOM 464 O ARG A 33 5.755 9.960 0.684 1.00 0.00 O ATOM 465 CB ARG A 33 2.802 11.552 0.810 1.00 0.00 C ATOM 466 CG ARG A 33 1.964 12.372 -0.157 1.00 0.00 C ATOM 467 CD ARG A 33 0.798 11.565 -0.706 1.00 0.00 C ATOM 468 NE ARG A 33 -0.064 12.367 -1.570 1.00 0.00 N ATOM 469 CZ ARG A 33 -0.828 13.360 -1.129 1.00 0.00 C ATOM 470 NH1 ARG A 33 -0.836 13.672 0.160 1.00 0.00 N ATOM 471 NH2 ARG A 33 -1.585 14.044 -1.977 1.00 0.00 N ATOM 0 H ARG A 33 1.470 9.577 0.146 1.00 0.00 H new ATOM 0 HA ARG A 33 3.829 10.576 -0.805 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.176 11.242 1.647 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.591 12.183 1.218 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.587 13.260 0.350 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.589 12.716 -0.981 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.180 10.712 -1.266 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.212 11.166 0.122 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.080 12.153 -2.567 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.255 13.149 0.815 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.423 14.435 0.496 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.581 13.808 -2.969 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.171 14.806 -1.637 1.00 0.00 H new ATOM 485 N ILE A 34 4.248 9.227 2.186 1.00 0.00 N ATOM 486 CA ILE A 34 5.254 8.707 3.105 1.00 0.00 C ATOM 487 C ILE A 34 6.365 7.985 2.351 1.00 0.00 C ATOM 488 O ILE A 34 7.492 7.879 2.836 1.00 0.00 O ATOM 489 CB ILE A 34 4.633 7.741 4.132 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.157 6.463 3.439 1.00 0.00 C ATOM 491 CG2 ILE A 34 3.482 8.415 4.863 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.220 5.237 4.323 1.00 0.00 C ATOM 0 H ILE A 34 3.285 9.099 2.498 1.00 0.00 H new ATOM 0 HA ILE A 34 5.673 9.564 3.632 1.00 0.00 H new ATOM 0 HB ILE A 34 5.395 7.472 4.864 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.131 6.604 3.100 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.766 6.292 2.551 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.053 7.720 5.585 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.850 9.299 5.384 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.717 8.709 4.144 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.868 4.369 3.766 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.249 5.071 4.642 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.589 5.387 5.199 1.00 0.00 H new ATOM 504 N HIS A 35 6.041 7.490 1.160 1.00 0.00 N ATOM 505 CA HIS A 35 7.013 6.779 0.337 1.00 0.00 C ATOM 506 C HIS A 35 7.778 7.748 -0.559 1.00 0.00 C ATOM 507 O HIS A 35 8.960 7.551 -0.839 1.00 0.00 O ATOM 508 CB HIS A 35 6.313 5.721 -0.516 1.00 0.00 C ATOM 509 CG HIS A 35 5.689 4.621 0.287 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.397 3.852 1.186 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.416 4.164 0.322 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.586 2.968 1.740 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.378 3.136 1.233 1.00 0.00 N ATOM 0 H HIS A 35 5.113 7.568 0.744 1.00 0.00 H new ATOM 0 HA HIS A 35 7.724 6.287 1.001 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.542 6.203 -1.118 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.035 5.289 -1.209 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.585 4.537 -0.258 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.864 2.233 2.481 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.551 2.591 1.478 1.00 0.00 H new ATOM 521 N THR A 36 7.094 8.797 -1.008 1.00 0.00 N ATOM 522 CA THR A 36 7.708 9.795 -1.874 1.00 0.00 C ATOM 523 C THR A 36 8.303 10.938 -1.060 1.00 0.00 C ATOM 524 O THR A 36 7.660 11.966 -0.853 1.00 0.00 O ATOM 525 CB THR A 36 6.691 10.370 -2.878 1.00 0.00 C ATOM 526 OG1 THR A 36 5.631 11.030 -2.177 1.00 0.00 O ATOM 527 CG2 THR A 36 6.116 9.269 -3.756 1.00 0.00 C ATOM 0 H THR A 36 6.115 8.976 -0.786 1.00 0.00 H new ATOM 0 HA THR A 36 8.503 9.291 -2.423 1.00 0.00 H new ATOM 0 HB THR A 36 7.208 11.088 -3.515 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.008 11.600 -1.474 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.400 9.699 -4.457 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.922 8.787 -4.310 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.613 8.531 -3.131 1.00 0.00 H new