USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=8 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 84:sc= -0.791! USER MOD Set 1.2: A 18 CYS SG : rot -57:sc= -0.799 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.45 K(o=-8.1,f=-9.9) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.09! C(o=-8.1!,f=-8.6!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -134:sc= 0.584 (180deg=-0.68) USER MOD Single : A 23 HIS : no HD1:sc= -1.02 K(o=-1,f=-0.16) USER MOD Single : A 25 HIS : no HD1:sc= -2.51 K(o=-2.5,f=-3) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.232 X(o=-0.23,f=0) USER MOD Single : A 29 ASN : amide:sc= -0.318 K(o=-0.32,f=-2.1) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -7.983 -1.131 -1.344 1.00 0.00 N ATOM 136 CA TYR A 13 -6.969 -0.092 -1.474 1.00 0.00 C ATOM 137 C TYR A 13 -5.742 -0.420 -0.629 1.00 0.00 C ATOM 138 O TYR A 13 -5.420 0.291 0.323 1.00 0.00 O ATOM 139 CB TYR A 13 -7.541 1.264 -1.057 1.00 0.00 C ATOM 140 CG TYR A 13 -8.554 1.820 -2.032 1.00 0.00 C ATOM 141 CD1 TYR A 13 -9.638 1.058 -2.448 1.00 0.00 C ATOM 142 CD2 TYR A 13 -8.426 3.108 -2.537 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.565 1.561 -3.340 1.00 0.00 C ATOM 144 CE2 TYR A 13 -9.349 3.621 -3.429 1.00 0.00 C ATOM 145 CZ TYR A 13 -10.416 2.843 -3.827 1.00 0.00 C ATOM 146 OH TYR A 13 -11.338 3.349 -4.715 1.00 0.00 O ATOM 0 HA TYR A 13 -6.666 -0.045 -2.520 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.008 1.166 -0.077 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.723 1.977 -0.950 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.758 0.054 -2.067 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.591 3.719 -2.227 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.401 0.954 -3.654 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.235 4.624 -3.812 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.088 4.265 -4.960 1.00 0.00 H new ATOM 156 N LYS A 14 -5.058 -1.502 -0.986 1.00 0.00 N ATOM 157 CA LYS A 14 -3.865 -1.927 -0.264 1.00 0.00 C ATOM 158 C LYS A 14 -2.624 -1.221 -0.802 1.00 0.00 C ATOM 159 O LYS A 14 -2.479 -1.034 -2.010 1.00 0.00 O ATOM 160 CB LYS A 14 -3.690 -3.443 -0.372 1.00 0.00 C ATOM 161 CG LYS A 14 -2.592 -3.994 0.521 1.00 0.00 C ATOM 162 CD LYS A 14 -2.674 -5.507 0.636 1.00 0.00 C ATOM 163 CE LYS A 14 -2.150 -5.993 1.979 1.00 0.00 C ATOM 164 NZ LYS A 14 -2.316 -7.464 2.140 1.00 0.00 N ATOM 0 H LYS A 14 -5.310 -2.101 -1.772 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.990 -1.657 0.785 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.632 -3.928 -0.117 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.469 -3.702 -1.407 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.619 -3.711 0.120 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.670 -3.548 1.513 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.708 -5.827 0.510 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.099 -5.966 -0.168 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.095 -5.734 2.072 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.677 -5.478 2.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.947 -7.756 3.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.325 -7.709 2.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.792 -7.957 1.389 1.00 0.00 H new ATOM 178 N CYS A 15 -1.730 -0.834 0.102 1.00 0.00 N ATOM 179 CA CYS A 15 -0.501 -0.150 -0.282 1.00 0.00 C ATOM 180 C CYS A 15 0.594 -1.155 -0.631 1.00 0.00 C ATOM 181 O CYS A 15 1.009 -1.953 0.210 1.00 0.00 O ATOM 182 CB CYS A 15 -0.027 0.765 0.849 1.00 0.00 C ATOM 183 SG CYS A 15 1.679 1.370 0.650 1.00 0.00 S ATOM 0 H CYS A 15 -1.834 -0.983 1.106 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.711 0.454 -1.165 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.699 1.621 0.916 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.102 0.226 1.794 1.00 0.00 H new ATOM 0 HG CYS A 15 1.682 2.412 -0.127 1.00 0.00 H new ATOM 188 N SER A 16 1.057 -1.109 -1.876 1.00 0.00 N ATOM 189 CA SER A 16 2.101 -2.016 -2.337 1.00 0.00 C ATOM 190 C SER A 16 3.483 -1.408 -2.124 1.00 0.00 C ATOM 191 O SER A 16 4.382 -1.579 -2.947 1.00 0.00 O ATOM 192 CB SER A 16 1.900 -2.347 -3.817 1.00 0.00 C ATOM 193 OG SER A 16 2.463 -3.607 -4.139 1.00 0.00 O ATOM 0 H SER A 16 0.725 -0.453 -2.583 1.00 0.00 H new ATOM 0 HA SER A 16 2.034 -2.934 -1.753 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.835 -2.351 -4.051 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.359 -1.572 -4.432 1.00 0.00 H new ATOM 0 HG SER A 16 2.320 -3.796 -5.090 1.00 0.00 H new ATOM 199 N GLU A 17 3.644 -0.696 -1.013 1.00 0.00 N ATOM 200 CA GLU A 17 4.917 -0.061 -0.691 1.00 0.00 C ATOM 201 C GLU A 17 5.372 -0.437 0.716 1.00 0.00 C ATOM 202 O GLU A 17 6.568 -0.560 0.982 1.00 0.00 O ATOM 203 CB GLU A 17 4.798 1.460 -0.811 1.00 0.00 C ATOM 204 CG GLU A 17 4.240 1.924 -2.146 1.00 0.00 C ATOM 205 CD GLU A 17 2.725 1.889 -2.189 1.00 0.00 C ATOM 206 OE1 GLU A 17 2.095 2.846 -1.693 1.00 0.00 O ATOM 207 OE2 GLU A 17 2.169 0.904 -2.720 1.00 0.00 O ATOM 0 H GLU A 17 2.910 -0.544 -0.321 1.00 0.00 H new ATOM 0 HA GLU A 17 5.662 -0.417 -1.402 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.157 1.830 -0.011 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.782 1.906 -0.663 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.582 2.940 -2.345 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.637 1.292 -2.941 1.00 0.00 H new ATOM 214 N CYS A 18 4.410 -0.616 1.615 1.00 0.00 N ATOM 215 CA CYS A 18 4.710 -0.977 2.995 1.00 0.00 C ATOM 216 C CYS A 18 3.911 -2.205 3.422 1.00 0.00 C ATOM 217 O CYS A 18 4.455 -3.140 4.009 1.00 0.00 O ATOM 218 CB CYS A 18 4.403 0.195 3.929 1.00 0.00 C ATOM 219 SG CYS A 18 2.639 0.646 4.001 1.00 0.00 S ATOM 0 H CYS A 18 3.415 -0.517 1.412 1.00 0.00 H new ATOM 0 HA CYS A 18 5.772 -1.216 3.059 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.744 -0.056 4.933 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.976 1.064 3.605 1.00 0.00 H new ATOM 0 HG CYS A 18 2.214 0.927 2.805 1.00 0.00 H new ATOM 224 N GLY A 19 2.615 -2.194 3.124 1.00 0.00 N ATOM 225 CA GLY A 19 1.762 -3.311 3.484 1.00 0.00 C ATOM 226 C GLY A 19 0.581 -2.888 4.335 1.00 0.00 C ATOM 227 O GLY A 19 0.267 -3.530 5.338 1.00 0.00 O ATOM 0 H GLY A 19 2.141 -1.431 2.640 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.398 -3.793 2.577 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.349 -4.053 4.026 1.00 0.00 H new ATOM 231 N LYS A 20 -0.075 -1.804 3.937 1.00 0.00 N ATOM 232 CA LYS A 20 -1.228 -1.294 4.670 1.00 0.00 C ATOM 233 C LYS A 20 -2.493 -1.377 3.821 1.00 0.00 C ATOM 234 O LYS A 20 -2.434 -1.689 2.632 1.00 0.00 O ATOM 235 CB LYS A 20 -0.985 0.154 5.101 1.00 0.00 C ATOM 236 CG LYS A 20 0.066 0.296 6.189 1.00 0.00 C ATOM 237 CD LYS A 20 0.328 1.754 6.525 1.00 0.00 C ATOM 238 CE LYS A 20 -0.591 2.244 7.634 1.00 0.00 C ATOM 239 NZ LYS A 20 -1.859 2.808 7.095 1.00 0.00 N ATOM 0 H LYS A 20 0.172 -1.261 3.110 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.365 -1.913 5.557 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.678 0.736 4.232 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.923 0.581 5.455 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.263 -0.231 7.085 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.993 -0.176 5.864 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.367 1.877 6.831 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.183 2.365 5.634 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.819 1.418 8.308 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.077 3.004 8.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.067 3.710 7.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.760 2.968 6.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.637 2.140 7.267 1.00 0.00 H new ATOM 253 N ALA A 21 -3.635 -1.094 4.439 1.00 0.00 N ATOM 254 CA ALA A 21 -4.912 -1.133 3.738 1.00 0.00 C ATOM 255 C ALA A 21 -5.828 -0.005 4.203 1.00 0.00 C ATOM 256 O ALA A 21 -5.963 0.244 5.401 1.00 0.00 O ATOM 257 CB ALA A 21 -5.586 -2.481 3.945 1.00 0.00 C ATOM 0 H ALA A 21 -3.702 -0.835 5.423 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.719 -0.995 2.674 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.539 -2.496 3.416 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.944 -3.272 3.558 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.759 -2.642 5.009 1.00 0.00 H new ATOM 263 N PHE A 22 -6.455 0.673 3.248 1.00 0.00 N ATOM 264 CA PHE A 22 -7.356 1.776 3.560 1.00 0.00 C ATOM 265 C PHE A 22 -8.716 1.571 2.898 1.00 0.00 C ATOM 266 O PHE A 22 -8.837 0.834 1.919 1.00 0.00 O ATOM 267 CB PHE A 22 -6.749 3.104 3.103 1.00 0.00 C ATOM 268 CG PHE A 22 -5.277 3.218 3.380 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.355 2.577 2.568 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.816 3.964 4.452 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.999 2.680 2.820 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.463 4.071 4.709 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.553 3.427 3.893 1.00 0.00 C ATOM 0 H PHE A 22 -6.356 0.478 2.252 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.497 1.802 4.640 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.919 3.223 2.033 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.269 3.922 3.601 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.699 1.990 1.729 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.523 4.468 5.095 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.290 2.177 2.179 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.117 4.658 5.547 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.495 3.507 4.094 1.00 0.00 H new ATOM 283 N HIS A 23 -9.736 2.228 3.440 1.00 0.00 N ATOM 284 CA HIS A 23 -11.088 2.118 2.903 1.00 0.00 C ATOM 285 C HIS A 23 -11.374 3.247 1.917 1.00 0.00 C ATOM 286 O HIS A 23 -11.927 3.019 0.841 1.00 0.00 O ATOM 287 CB HIS A 23 -12.113 2.143 4.037 1.00 0.00 C ATOM 288 CG HIS A 23 -13.500 1.787 3.598 1.00 0.00 C ATOM 289 ND1 HIS A 23 -14.277 0.850 4.246 1.00 0.00 N ATOM 290 CD2 HIS A 23 -14.250 2.249 2.570 1.00 0.00 C ATOM 291 CE1 HIS A 23 -15.444 0.750 3.635 1.00 0.00 C ATOM 292 NE2 HIS A 23 -15.453 1.589 2.615 1.00 0.00 N ATOM 0 H HIS A 23 -9.653 2.842 4.250 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.167 1.168 2.374 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -11.798 1.449 4.816 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.126 3.138 4.482 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -13.957 2.997 1.849 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -16.253 0.094 3.921 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -16.228 1.725 1.966 1.00 0.00 H new ATOM 300 N ARG A 24 -10.996 4.464 2.293 1.00 0.00 N ATOM 301 CA ARG A 24 -11.213 5.628 1.443 1.00 0.00 C ATOM 302 C ARG A 24 -9.945 5.984 0.673 1.00 0.00 C ATOM 303 O ARG A 24 -8.882 6.179 1.263 1.00 0.00 O ATOM 304 CB ARG A 24 -11.664 6.824 2.284 1.00 0.00 C ATOM 305 CG ARG A 24 -13.166 6.873 2.516 1.00 0.00 C ATOM 306 CD ARG A 24 -13.557 8.063 3.378 1.00 0.00 C ATOM 307 NE ARG A 24 -13.845 9.249 2.576 1.00 0.00 N ATOM 308 CZ ARG A 24 -14.596 10.259 3.001 1.00 0.00 C ATOM 309 NH1 ARG A 24 -15.132 10.227 4.213 1.00 0.00 N ATOM 310 NH2 ARG A 24 -14.812 11.304 2.213 1.00 0.00 N ATOM 0 H ARG A 24 -10.538 4.670 3.181 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.996 5.381 0.726 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.157 6.791 3.248 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.351 7.744 1.790 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.682 6.931 1.558 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.491 5.951 2.997 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.433 7.807 3.974 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.750 8.285 4.077 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.448 9.305 1.638 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.968 9.425 4.822 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.708 11.004 4.537 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.401 11.333 1.280 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.389 12.079 2.540 1.00 0.00 H new ATOM 324 N HIS A 25 -10.064 6.067 -0.649 1.00 0.00 N ATOM 325 CA HIS A 25 -8.927 6.399 -1.500 1.00 0.00 C ATOM 326 C HIS A 25 -8.056 7.470 -0.849 1.00 0.00 C ATOM 327 O HIS A 25 -6.864 7.262 -0.624 1.00 0.00 O ATOM 328 CB HIS A 25 -9.411 6.881 -2.868 1.00 0.00 C ATOM 329 CG HIS A 25 -8.349 6.852 -3.923 1.00 0.00 C ATOM 330 ND1 HIS A 25 -7.100 7.409 -3.749 1.00 0.00 N ATOM 331 CD2 HIS A 25 -8.354 6.327 -5.171 1.00 0.00 C ATOM 332 CE1 HIS A 25 -6.383 7.230 -4.844 1.00 0.00 C ATOM 333 NE2 HIS A 25 -7.121 6.575 -5.722 1.00 0.00 N ATOM 0 H HIS A 25 -10.936 5.909 -1.154 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.327 5.498 -1.632 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.247 6.259 -3.188 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.789 7.899 -2.773 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -9.175 5.809 -5.645 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -5.367 7.563 -4.995 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -6.823 6.298 -6.658 1.00 0.00 H new ATOM 341 N THR A 26 -8.660 8.616 -0.550 1.00 0.00 N ATOM 342 CA THR A 26 -7.940 9.719 0.073 1.00 0.00 C ATOM 343 C THR A 26 -6.873 9.207 1.034 1.00 0.00 C ATOM 344 O THR A 26 -5.730 9.664 1.009 1.00 0.00 O ATOM 345 CB THR A 26 -8.896 10.655 0.836 1.00 0.00 C ATOM 346 OG1 THR A 26 -9.859 11.213 -0.065 1.00 0.00 O ATOM 347 CG2 THR A 26 -8.126 11.774 1.521 1.00 0.00 C ATOM 0 H THR A 26 -9.646 8.804 -0.729 1.00 0.00 H new ATOM 0 HA THR A 26 -7.462 10.278 -0.731 1.00 0.00 H new ATOM 0 HB THR A 26 -9.410 10.070 1.599 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.464 11.805 0.429 1.00 0.00 H new ATOM 0 HG21 THR A 26 -8.822 12.422 2.053 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.415 11.347 2.228 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.588 12.356 0.773 1.00 0.00 H new ATOM 355 N HIS A 27 -7.254 8.254 1.879 1.00 0.00 N ATOM 356 CA HIS A 27 -6.328 7.678 2.849 1.00 0.00 C ATOM 357 C HIS A 27 -5.158 6.997 2.145 1.00 0.00 C ATOM 358 O HIS A 27 -3.995 7.275 2.441 1.00 0.00 O ATOM 359 CB HIS A 27 -7.054 6.674 3.744 1.00 0.00 C ATOM 360 CG HIS A 27 -8.035 7.308 4.682 1.00 0.00 C ATOM 361 ND1 HIS A 27 -8.223 6.877 5.978 1.00 0.00 N ATOM 362 CD2 HIS A 27 -8.883 8.348 4.507 1.00 0.00 C ATOM 363 CE1 HIS A 27 -9.146 7.623 6.559 1.00 0.00 C ATOM 364 NE2 HIS A 27 -9.562 8.524 5.687 1.00 0.00 N ATOM 0 H HIS A 27 -8.196 7.865 1.912 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.937 8.487 3.466 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.578 5.953 3.117 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.318 6.117 4.323 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.003 8.931 3.606 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.500 7.515 7.574 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.272 9.235 5.862 1.00 0.00 H new ATOM 372 N LEU A 28 -5.474 6.105 1.213 1.00 0.00 N ATOM 373 CA LEU A 28 -4.449 5.383 0.467 1.00 0.00 C ATOM 374 C LEU A 28 -3.518 6.351 -0.257 1.00 0.00 C ATOM 375 O LEU A 28 -2.297 6.259 -0.139 1.00 0.00 O ATOM 376 CB LEU A 28 -5.098 4.432 -0.541 1.00 0.00 C ATOM 377 CG LEU A 28 -4.157 3.794 -1.564 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.314 2.710 -0.910 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.948 3.226 -2.733 1.00 0.00 C ATOM 0 H LEU A 28 -6.431 5.864 0.956 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.859 4.803 1.177 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.597 3.635 0.011 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.872 4.979 -1.080 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.487 4.565 -1.945 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.651 2.267 -1.653 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.720 3.146 -0.107 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.967 1.939 -0.501 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.263 2.776 -3.451 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.642 2.468 -2.369 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.507 4.027 -3.217 1.00 0.00 H new ATOM 391 N ASN A 29 -4.105 7.281 -1.003 1.00 0.00 N ATOM 392 CA ASN A 29 -3.328 8.268 -1.745 1.00 0.00 C ATOM 393 C ASN A 29 -2.474 9.109 -0.800 1.00 0.00 C ATOM 394 O ASN A 29 -1.247 9.098 -0.882 1.00 0.00 O ATOM 395 CB ASN A 29 -4.257 9.175 -2.554 1.00 0.00 C ATOM 396 CG ASN A 29 -3.495 10.189 -3.386 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.267 10.144 -3.467 1.00 0.00 O ATOM 398 ND2 ASN A 29 -4.221 11.110 -4.008 1.00 0.00 N ATOM 0 H ASN A 29 -5.115 7.372 -1.110 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.666 7.735 -2.428 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.877 8.563 -3.210 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.931 9.698 -1.875 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.763 11.819 -4.581 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.237 11.109 -3.912 1.00 0.00 H new ATOM 405 N GLU A 30 -3.134 9.836 0.096 1.00 0.00 N ATOM 406 CA GLU A 30 -2.435 10.683 1.055 1.00 0.00 C ATOM 407 C GLU A 30 -1.305 9.916 1.736 1.00 0.00 C ATOM 408 O GLU A 30 -0.286 10.494 2.115 1.00 0.00 O ATOM 409 CB GLU A 30 -3.411 11.215 2.107 1.00 0.00 C ATOM 410 CG GLU A 30 -4.263 12.373 1.615 1.00 0.00 C ATOM 411 CD GLU A 30 -3.574 13.714 1.778 1.00 0.00 C ATOM 412 OE1 GLU A 30 -3.511 14.213 2.921 1.00 0.00 O ATOM 413 OE2 GLU A 30 -3.098 14.264 0.763 1.00 0.00 O ATOM 0 H GLU A 30 -4.151 9.855 0.178 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.005 11.524 0.511 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.065 10.404 2.427 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.848 11.536 2.984 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.507 12.219 0.564 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.206 12.384 2.162 1.00 0.00 H new ATOM 420 N HIS A 31 -1.494 8.609 1.890 1.00 0.00 N ATOM 421 CA HIS A 31 -0.492 7.761 2.525 1.00 0.00 C ATOM 422 C HIS A 31 0.709 7.558 1.607 1.00 0.00 C ATOM 423 O HIS A 31 1.847 7.838 1.985 1.00 0.00 O ATOM 424 CB HIS A 31 -1.099 6.408 2.897 1.00 0.00 C ATOM 425 CG HIS A 31 -0.078 5.342 3.150 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.468 5.103 4.394 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.496 4.449 2.311 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.334 4.110 4.309 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.370 3.694 3.055 1.00 0.00 N ATOM 0 H HIS A 31 -2.332 8.115 1.584 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.153 8.260 3.433 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.715 6.528 3.788 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.760 6.083 2.094 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.303 4.348 1.253 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.914 3.706 5.125 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.952 2.936 2.698 1.00 0.00 H new ATOM 437 N ARG A 32 0.448 7.069 0.399 1.00 0.00 N ATOM 438 CA ARG A 32 1.508 6.826 -0.572 1.00 0.00 C ATOM 439 C ARG A 32 2.557 7.933 -0.520 1.00 0.00 C ATOM 440 O ARG A 32 3.719 7.718 -0.868 1.00 0.00 O ATOM 441 CB ARG A 32 0.924 6.729 -1.983 1.00 0.00 C ATOM 442 CG ARG A 32 0.290 5.382 -2.288 1.00 0.00 C ATOM 443 CD ARG A 32 -0.559 5.439 -3.549 1.00 0.00 C ATOM 444 NE ARG A 32 0.252 5.342 -4.759 1.00 0.00 N ATOM 445 CZ ARG A 32 -0.244 5.045 -5.955 1.00 0.00 C ATOM 446 NH1 ARG A 32 -1.542 4.817 -6.099 1.00 0.00 N ATOM 447 NH2 ARG A 32 0.558 4.976 -7.009 1.00 0.00 N ATOM 0 H ARG A 32 -0.488 6.833 0.070 1.00 0.00 H new ATOM 0 HA ARG A 32 1.988 5.881 -0.319 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.176 7.511 -2.112 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.714 6.922 -2.708 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.070 4.630 -2.407 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.328 5.070 -1.446 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.286 4.627 -3.534 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.123 6.372 -3.564 1.00 0.00 H new ATOM 0 HE ARG A 32 1.255 5.512 -4.682 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.162 4.870 -5.291 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.921 4.589 -7.018 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.557 5.151 -6.902 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.176 4.748 -7.927 1.00 0.00 H new ATOM 461 N ARG A 33 2.140 9.117 -0.083 1.00 0.00 N ATOM 462 CA ARG A 33 3.043 10.258 0.013 1.00 0.00 C ATOM 463 C ARG A 33 4.325 9.875 0.746 1.00 0.00 C ATOM 464 O ARG A 33 5.428 10.103 0.247 1.00 0.00 O ATOM 465 CB ARG A 33 2.357 11.418 0.735 1.00 0.00 C ATOM 466 CG ARG A 33 1.194 12.016 -0.040 1.00 0.00 C ATOM 467 CD ARG A 33 0.862 13.418 0.447 1.00 0.00 C ATOM 468 NE ARG A 33 0.409 13.423 1.835 1.00 0.00 N ATOM 469 CZ ARG A 33 0.500 14.480 2.634 1.00 0.00 C ATOM 470 NH1 ARG A 33 1.024 15.612 2.184 1.00 0.00 N ATOM 471 NH2 ARG A 33 0.067 14.407 3.886 1.00 0.00 N ATOM 0 H ARG A 33 1.183 9.311 0.210 1.00 0.00 H new ATOM 0 HA ARG A 33 3.303 10.571 -0.998 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.997 11.070 1.703 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.092 12.199 0.930 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.440 12.047 -1.101 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.318 11.376 0.065 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.743 14.053 0.351 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.088 13.848 -0.188 1.00 0.00 H new ATOM 0 HE ARG A 33 0.000 12.568 2.212 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.358 15.672 1.222 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.093 16.422 2.800 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.337 13.538 4.236 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.138 15.220 4.498 1.00 0.00 H new ATOM 485 N ILE A 34 4.173 9.294 1.931 1.00 0.00 N ATOM 486 CA ILE A 34 5.318 8.880 2.731 1.00 0.00 C ATOM 487 C ILE A 34 6.280 8.024 1.914 1.00 0.00 C ATOM 488 O ILE A 34 7.440 7.846 2.287 1.00 0.00 O ATOM 489 CB ILE A 34 4.878 8.090 3.978 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.271 6.746 3.568 1.00 0.00 C ATOM 491 CG2 ILE A 34 3.883 8.900 4.795 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.470 5.655 4.597 1.00 0.00 C ATOM 0 H ILE A 34 3.267 9.099 2.358 1.00 0.00 H new ATOM 0 HA ILE A 34 5.826 9.791 3.048 1.00 0.00 H new ATOM 0 HB ILE A 34 5.754 7.898 4.597 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.203 6.877 3.391 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.714 6.429 2.624 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.582 8.328 5.673 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.347 9.834 5.112 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.006 9.120 4.186 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.015 4.731 4.240 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.536 5.496 4.757 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.002 5.951 5.536 1.00 0.00 H new ATOM 504 N HIS A 35 5.791 7.498 0.795 1.00 0.00 N ATOM 505 CA HIS A 35 6.607 6.663 -0.078 1.00 0.00 C ATOM 506 C HIS A 35 7.132 7.466 -1.264 1.00 0.00 C ATOM 507 O HIS A 35 8.190 7.161 -1.815 1.00 0.00 O ATOM 508 CB HIS A 35 5.798 5.465 -0.576 1.00 0.00 C ATOM 509 CG HIS A 35 5.447 4.488 0.503 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.386 3.916 1.335 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.251 3.984 0.886 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.783 3.101 2.182 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.487 3.124 1.931 1.00 0.00 N ATOM 0 H HIS A 35 4.833 7.636 0.472 1.00 0.00 H new ATOM 0 HA HIS A 35 7.459 6.302 0.499 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.880 5.825 -1.041 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.367 4.950 -1.350 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.390 4.094 1.302 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.290 4.215 0.451 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.268 2.516 2.949 1.00 0.00 H new ATOM 521 N THR A 36 6.385 8.495 -1.653 1.00 0.00 N ATOM 522 CA THR A 36 6.774 9.341 -2.774 1.00 0.00 C ATOM 523 C THR A 36 7.034 10.772 -2.318 1.00 0.00 C ATOM 524 O THR A 36 6.135 11.449 -1.821 1.00 0.00 O ATOM 525 CB THR A 36 5.692 9.352 -3.870 1.00 0.00 C ATOM 526 OG1 THR A 36 6.087 10.218 -4.940 1.00 0.00 O ATOM 527 CG2 THR A 36 4.355 9.812 -3.307 1.00 0.00 C ATOM 0 H THR A 36 5.507 8.762 -1.208 1.00 0.00 H new ATOM 0 HA THR A 36 7.692 8.921 -3.184 1.00 0.00 H new ATOM 0 HB THR A 36 5.579 8.336 -4.248 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.394 10.218 -5.633 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.607 9.812 -4.100 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.042 9.134 -2.512 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.457 10.820 -2.905 1.00 0.00 H new