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 179:sc= -0.373 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= -0.14 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.23 X(o=-2.7,f=-2.6) USER MOD Set 1.4: A 35 HIS : no HE2:sc=-0.00504 K(o=-2.7,f=-5.4) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.458 X(o=-0.46,f=-0.0021) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0297 X(o=-0.03,f=0) USER MOD Single : A 29 ASN : amide:sc= -0.0506 K(o=-0.051,f=-0.68) USER MOD Single : A 36 THR OG1 : rot 47:sc= 0.609 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -7.600 -0.652 -1.663 1.00 0.00 N ATOM 136 CA TYR A 13 -6.706 0.440 -1.297 1.00 0.00 C ATOM 137 C TYR A 13 -5.588 -0.053 -0.383 1.00 0.00 C ATOM 138 O TYR A 13 -5.225 0.611 0.587 1.00 0.00 O ATOM 139 CB TYR A 13 -7.489 1.558 -0.606 1.00 0.00 C ATOM 140 CG TYR A 13 -8.902 1.714 -1.119 1.00 0.00 C ATOM 141 CD1 TYR A 13 -9.910 0.850 -0.712 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.230 2.728 -2.012 1.00 0.00 C ATOM 143 CE1 TYR A 13 -11.203 0.989 -1.179 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.520 2.875 -2.483 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.503 2.003 -2.065 1.00 0.00 C ATOM 146 OH TYR A 13 -12.789 2.145 -2.531 1.00 0.00 O ATOM 0 HA TYR A 13 -6.258 0.830 -2.211 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.520 1.360 0.465 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.957 2.500 -0.740 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.679 0.055 -0.018 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.463 3.412 -2.343 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.975 0.308 -0.852 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.758 3.669 -3.175 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.832 2.907 -3.145 1.00 0.00 H new ATOM 156 N LYS A 14 -5.046 -1.223 -0.702 1.00 0.00 N ATOM 157 CA LYS A 14 -3.968 -1.808 0.087 1.00 0.00 C ATOM 158 C LYS A 14 -2.611 -1.516 -0.546 1.00 0.00 C ATOM 159 O LYS A 14 -2.389 -1.801 -1.723 1.00 0.00 O ATOM 160 CB LYS A 14 -4.167 -3.320 0.219 1.00 0.00 C ATOM 161 CG LYS A 14 -2.902 -4.068 0.603 1.00 0.00 C ATOM 162 CD LYS A 14 -3.216 -5.318 1.407 1.00 0.00 C ATOM 163 CE LYS A 14 -2.028 -6.267 1.449 1.00 0.00 C ATOM 164 NZ LYS A 14 -2.394 -7.589 2.030 1.00 0.00 N ATOM 0 H LYS A 14 -5.336 -1.785 -1.502 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.991 -1.357 1.079 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.935 -3.513 0.968 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.539 -3.713 -0.727 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.353 -4.342 -0.298 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.254 -3.413 1.185 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.495 -5.038 2.423 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.075 -5.827 0.969 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.640 -6.409 0.440 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.227 -5.820 2.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.558 -8.207 2.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.740 -7.457 3.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.140 -8.027 1.453 1.00 0.00 H new ATOM 178 N CYS A 15 -1.706 -0.948 0.244 1.00 0.00 N ATOM 179 CA CYS A 15 -0.370 -0.618 -0.238 1.00 0.00 C ATOM 180 C CYS A 15 0.548 -1.835 -0.173 1.00 0.00 C ATOM 181 O CYS A 15 0.604 -2.529 0.842 1.00 0.00 O ATOM 182 CB CYS A 15 0.224 0.527 0.585 1.00 0.00 C ATOM 183 SG CYS A 15 1.932 0.964 0.126 1.00 0.00 S ATOM 0 H CYS A 15 -1.873 -0.707 1.221 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.454 -0.303 -1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.408 1.408 0.472 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.201 0.252 1.640 1.00 0.00 H new ATOM 0 HG CYS A 15 2.335 1.962 0.855 1.00 0.00 H new ATOM 188 N SER A 16 1.266 -2.088 -1.263 1.00 0.00 N ATOM 189 CA SER A 16 2.178 -3.223 -1.331 1.00 0.00 C ATOM 190 C SER A 16 3.581 -2.820 -0.885 1.00 0.00 C ATOM 191 O SER A 16 4.361 -3.654 -0.425 1.00 0.00 O ATOM 192 CB SER A 16 2.224 -3.783 -2.754 1.00 0.00 C ATOM 193 OG SER A 16 1.085 -4.583 -3.024 1.00 0.00 O ATOM 0 H SER A 16 1.233 -1.522 -2.111 1.00 0.00 H new ATOM 0 HA SER A 16 1.809 -3.995 -0.656 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.274 -2.962 -3.470 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.129 -4.376 -2.886 1.00 0.00 H new ATOM 0 HG SER A 16 1.137 -4.928 -3.940 1.00 0.00 H new ATOM 199 N GLU A 17 3.893 -1.536 -1.026 1.00 0.00 N ATOM 200 CA GLU A 17 5.202 -1.022 -0.639 1.00 0.00 C ATOM 201 C GLU A 17 5.507 -1.353 0.819 1.00 0.00 C ATOM 202 O GLU A 17 6.517 -1.989 1.125 1.00 0.00 O ATOM 203 CB GLU A 17 5.264 0.492 -0.853 1.00 0.00 C ATOM 204 CG GLU A 17 5.029 0.913 -2.294 1.00 0.00 C ATOM 205 CD GLU A 17 6.104 0.402 -3.233 1.00 0.00 C ATOM 206 OE1 GLU A 17 7.143 1.082 -3.372 1.00 0.00 O ATOM 207 OE2 GLU A 17 5.908 -0.678 -3.830 1.00 0.00 O ATOM 0 H GLU A 17 3.258 -0.833 -1.405 1.00 0.00 H new ATOM 0 HA GLU A 17 5.952 -1.502 -1.267 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.519 0.971 -0.217 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.240 0.856 -0.531 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.058 0.543 -2.623 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.991 2.001 -2.349 1.00 0.00 H new ATOM 214 N CYS A 18 4.628 -0.918 1.715 1.00 0.00 N ATOM 215 CA CYS A 18 4.802 -1.166 3.141 1.00 0.00 C ATOM 216 C CYS A 18 3.897 -2.301 3.610 1.00 0.00 C ATOM 217 O CYS A 18 4.308 -3.152 4.398 1.00 0.00 O ATOM 218 CB CYS A 18 4.503 0.103 3.941 1.00 0.00 C ATOM 219 SG CYS A 18 2.828 0.771 3.678 1.00 0.00 S ATOM 0 H CYS A 18 3.787 -0.391 1.479 1.00 0.00 H new ATOM 0 HA CYS A 18 5.839 -1.458 3.310 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.635 -0.110 5.002 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.233 0.867 3.676 1.00 0.00 H new ATOM 0 HG CYS A 18 2.581 0.834 2.403 1.00 0.00 H new ATOM 224 N GLY A 19 2.661 -2.307 3.119 1.00 0.00 N ATOM 225 CA GLY A 19 1.716 -3.341 3.499 1.00 0.00 C ATOM 226 C GLY A 19 0.590 -2.810 4.363 1.00 0.00 C ATOM 227 O GLY A 19 0.277 -3.380 5.408 1.00 0.00 O ATOM 0 H GLY A 19 2.297 -1.614 2.465 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.297 -3.794 2.600 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.242 -4.129 4.038 1.00 0.00 H new ATOM 231 N LYS A 20 -0.021 -1.713 3.927 1.00 0.00 N ATOM 232 CA LYS A 20 -1.119 -1.103 4.667 1.00 0.00 C ATOM 233 C LYS A 20 -2.432 -1.239 3.903 1.00 0.00 C ATOM 234 O LYS A 20 -2.444 -1.626 2.735 1.00 0.00 O ATOM 235 CB LYS A 20 -0.822 0.375 4.934 1.00 0.00 C ATOM 236 CG LYS A 20 -0.044 0.617 6.215 1.00 0.00 C ATOM 237 CD LYS A 20 -0.199 2.049 6.700 1.00 0.00 C ATOM 238 CE LYS A 20 0.244 2.199 8.147 1.00 0.00 C ATOM 239 NZ LYS A 20 0.005 3.576 8.660 1.00 0.00 N ATOM 0 H LYS A 20 0.226 -1.228 3.064 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.217 -1.625 5.619 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.258 0.781 4.094 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.763 0.923 4.981 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.391 -0.069 6.988 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.011 0.401 6.047 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.389 2.714 6.068 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.240 2.356 6.604 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.293 1.482 8.768 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.304 1.960 8.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.320 3.637 9.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.538 4.258 8.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.010 3.795 8.606 1.00 0.00 H new ATOM 253 N ALA A 21 -3.535 -0.918 4.571 1.00 0.00 N ATOM 254 CA ALA A 21 -4.853 -1.001 3.953 1.00 0.00 C ATOM 255 C ALA A 21 -5.769 0.107 4.462 1.00 0.00 C ATOM 256 O ALA A 21 -5.861 0.346 5.666 1.00 0.00 O ATOM 257 CB ALA A 21 -5.474 -2.365 4.217 1.00 0.00 C ATOM 0 H ALA A 21 -3.542 -0.598 5.540 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.732 -0.871 2.878 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.458 -2.413 3.750 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.835 -3.143 3.799 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.575 -2.517 5.292 1.00 0.00 H new ATOM 263 N PHE A 22 -6.444 0.782 3.537 1.00 0.00 N ATOM 264 CA PHE A 22 -7.351 1.866 3.892 1.00 0.00 C ATOM 265 C PHE A 22 -8.753 1.601 3.351 1.00 0.00 C ATOM 266 O PHE A 22 -8.929 0.849 2.393 1.00 0.00 O ATOM 267 CB PHE A 22 -6.826 3.197 3.349 1.00 0.00 C ATOM 268 CG PHE A 22 -5.373 3.434 3.645 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.389 2.850 2.863 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.991 4.239 4.706 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.051 3.066 3.133 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.654 4.459 4.980 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.683 3.871 4.193 1.00 0.00 C ATOM 0 H PHE A 22 -6.380 0.597 2.536 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.404 1.921 4.979 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.978 3.225 2.270 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.413 4.011 3.775 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.671 2.219 2.033 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.746 4.700 5.326 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.294 2.606 2.516 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.369 5.090 5.809 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.638 4.041 4.406 1.00 0.00 H new ATOM 283 N HIS A 23 -9.749 2.225 3.973 1.00 0.00 N ATOM 284 CA HIS A 23 -11.136 2.058 3.555 1.00 0.00 C ATOM 285 C HIS A 23 -11.447 2.930 2.343 1.00 0.00 C ATOM 286 O HIS A 23 -12.001 2.456 1.351 1.00 0.00 O ATOM 287 CB HIS A 23 -12.083 2.405 4.704 1.00 0.00 C ATOM 288 CG HIS A 23 -13.530 2.362 4.322 1.00 0.00 C ATOM 289 ND1 HIS A 23 -14.435 3.335 4.690 1.00 0.00 N ATOM 290 CD2 HIS A 23 -14.228 1.456 3.598 1.00 0.00 C ATOM 291 CE1 HIS A 23 -15.627 3.029 4.210 1.00 0.00 C ATOM 292 NE2 HIS A 23 -15.529 1.893 3.543 1.00 0.00 N ATOM 0 H HIS A 23 -9.621 2.851 4.768 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.282 1.014 3.277 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -11.912 1.711 5.527 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -11.843 3.402 5.073 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -13.835 0.557 3.147 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -16.529 3.609 4.341 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -16.295 1.418 3.065 1.00 0.00 H new ATOM 300 N ARG A 24 -11.088 4.206 2.430 1.00 0.00 N ATOM 301 CA ARG A 24 -11.331 5.145 1.341 1.00 0.00 C ATOM 302 C ARG A 24 -10.057 5.385 0.536 1.00 0.00 C ATOM 303 O ARG A 24 -8.953 5.104 1.003 1.00 0.00 O ATOM 304 CB ARG A 24 -11.858 6.472 1.891 1.00 0.00 C ATOM 305 CG ARG A 24 -13.184 6.344 2.623 1.00 0.00 C ATOM 306 CD ARG A 24 -13.552 7.635 3.338 1.00 0.00 C ATOM 307 NE ARG A 24 -14.664 7.449 4.266 1.00 0.00 N ATOM 308 CZ ARG A 24 -15.926 7.301 3.880 1.00 0.00 C ATOM 309 NH1 ARG A 24 -16.235 7.318 2.591 1.00 0.00 N ATOM 310 NH2 ARG A 24 -16.883 7.137 4.784 1.00 0.00 N ATOM 0 H ARG A 24 -10.628 4.614 3.244 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.081 4.710 0.680 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.117 6.894 2.570 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.974 7.177 1.067 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.969 6.083 1.913 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.125 5.530 3.346 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.684 8.008 3.882 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.817 8.394 2.602 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.460 7.432 5.265 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.503 7.445 1.893 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -17.205 7.204 2.298 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.650 7.124 5.777 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.852 7.023 4.486 1.00 0.00 H new ATOM 324 N HIS A 25 -10.219 5.907 -0.676 1.00 0.00 N ATOM 325 CA HIS A 25 -9.082 6.185 -1.546 1.00 0.00 C ATOM 326 C HIS A 25 -8.305 7.402 -1.052 1.00 0.00 C ATOM 327 O HIS A 25 -7.076 7.376 -0.970 1.00 0.00 O ATOM 328 CB HIS A 25 -9.555 6.416 -2.981 1.00 0.00 C ATOM 329 CG HIS A 25 -8.442 6.446 -3.982 1.00 0.00 C ATOM 330 ND1 HIS A 25 -8.652 6.574 -5.339 1.00 0.00 N ATOM 331 CD2 HIS A 25 -7.100 6.366 -3.817 1.00 0.00 C ATOM 332 CE1 HIS A 25 -7.489 6.569 -5.965 1.00 0.00 C ATOM 333 NE2 HIS A 25 -6.531 6.445 -5.064 1.00 0.00 N ATOM 0 H HIS A 25 -11.126 6.146 -1.077 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.420 5.319 -1.525 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.257 5.628 -3.254 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.100 7.359 -3.028 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -6.575 6.260 -2.879 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -7.346 6.652 -7.032 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.531 6.413 -5.262 1.00 0.00 H new ATOM 341 N THR A 26 -9.029 8.467 -0.724 1.00 0.00 N ATOM 342 CA THR A 26 -8.408 9.694 -0.241 1.00 0.00 C ATOM 343 C THR A 26 -7.311 9.392 0.774 1.00 0.00 C ATOM 344 O THR A 26 -6.212 9.941 0.696 1.00 0.00 O ATOM 345 CB THR A 26 -9.446 10.632 0.405 1.00 0.00 C ATOM 346 OG1 THR A 26 -10.532 10.857 -0.500 1.00 0.00 O ATOM 347 CG2 THR A 26 -8.811 11.961 0.784 1.00 0.00 C ATOM 0 H THR A 26 -10.047 8.505 -0.784 1.00 0.00 H new ATOM 0 HA THR A 26 -7.971 10.190 -1.108 1.00 0.00 H new ATOM 0 HB THR A 26 -9.821 10.155 1.311 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.188 11.453 -0.082 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.562 12.607 1.238 1.00 0.00 H new ATOM 0 HG22 THR A 26 -8.003 11.789 1.495 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.412 12.441 -0.109 1.00 0.00 H new ATOM 355 N HIS A 27 -7.617 8.515 1.725 1.00 0.00 N ATOM 356 CA HIS A 27 -6.655 8.140 2.756 1.00 0.00 C ATOM 357 C HIS A 27 -5.411 7.512 2.135 1.00 0.00 C ATOM 358 O HIS A 27 -4.291 7.974 2.360 1.00 0.00 O ATOM 359 CB HIS A 27 -7.292 7.164 3.746 1.00 0.00 C ATOM 360 CG HIS A 27 -8.057 7.838 4.843 1.00 0.00 C ATOM 361 ND1 HIS A 27 -8.333 7.232 6.050 1.00 0.00 N ATOM 362 CD2 HIS A 27 -8.602 9.075 4.911 1.00 0.00 C ATOM 363 CE1 HIS A 27 -9.017 8.066 6.813 1.00 0.00 C ATOM 364 NE2 HIS A 27 -9.194 9.192 6.145 1.00 0.00 N ATOM 0 H HIS A 27 -8.522 8.051 1.803 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.358 9.044 3.288 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.962 6.496 3.205 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.511 6.544 4.186 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.576 9.830 4.139 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.371 7.862 7.813 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.690 10.014 6.489 1.00 0.00 H new ATOM 372 N LEU A 28 -5.613 6.458 1.353 1.00 0.00 N ATOM 373 CA LEU A 28 -4.508 5.766 0.699 1.00 0.00 C ATOM 374 C LEU A 28 -3.631 6.748 -0.073 1.00 0.00 C ATOM 375 O LEU A 28 -2.423 6.820 0.146 1.00 0.00 O ATOM 376 CB LEU A 28 -5.041 4.689 -0.247 1.00 0.00 C ATOM 377 CG LEU A 28 -4.000 3.979 -1.112 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.187 3.003 -0.275 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.671 3.259 -2.273 1.00 0.00 C ATOM 0 H LEU A 28 -6.533 6.063 1.156 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.901 5.294 1.471 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.563 3.939 0.347 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.780 5.146 -0.905 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.322 4.729 -1.520 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.451 2.507 -0.907 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.676 3.544 0.521 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.851 2.258 0.162 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.914 2.759 -2.878 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.372 2.520 -1.886 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.208 3.981 -2.888 1.00 0.00 H new ATOM 391 N ASN A 29 -4.250 7.503 -0.974 1.00 0.00 N ATOM 392 CA ASN A 29 -3.527 8.482 -1.778 1.00 0.00 C ATOM 393 C ASN A 29 -2.569 9.294 -0.912 1.00 0.00 C ATOM 394 O ASN A 29 -1.402 9.472 -1.260 1.00 0.00 O ATOM 395 CB ASN A 29 -4.509 9.417 -2.486 1.00 0.00 C ATOM 396 CG ASN A 29 -3.926 10.017 -3.751 1.00 0.00 C ATOM 397 OD1 ASN A 29 -3.286 9.324 -4.542 1.00 0.00 O ATOM 398 ND2 ASN A 29 -4.146 11.312 -3.947 1.00 0.00 N ATOM 0 H ASN A 29 -5.251 7.456 -1.166 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.946 7.943 -2.526 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.417 8.867 -2.733 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.797 10.219 -1.806 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.779 11.771 -4.780 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.682 11.847 -3.264 1.00 0.00 H new ATOM 405 N GLU A 30 -3.070 9.784 0.218 1.00 0.00 N ATOM 406 CA GLU A 30 -2.258 10.577 1.133 1.00 0.00 C ATOM 407 C GLU A 30 -1.074 9.767 1.651 1.00 0.00 C ATOM 408 O GLU A 30 0.079 10.185 1.533 1.00 0.00 O ATOM 409 CB GLU A 30 -3.107 11.070 2.307 1.00 0.00 C ATOM 410 CG GLU A 30 -4.043 12.211 1.945 1.00 0.00 C ATOM 411 CD GLU A 30 -3.345 13.557 1.933 1.00 0.00 C ATOM 412 OE1 GLU A 30 -2.897 14.001 3.011 1.00 0.00 O ATOM 413 OE2 GLU A 30 -3.247 14.165 0.848 1.00 0.00 O ATOM 0 H GLU A 30 -4.034 9.646 0.521 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.874 11.438 0.585 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.695 10.238 2.694 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.446 11.394 3.111 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.477 12.022 0.963 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.867 12.240 2.658 1.00 0.00 H new ATOM 420 N HIS A 31 -1.366 8.605 2.227 1.00 0.00 N ATOM 421 CA HIS A 31 -0.326 7.735 2.765 1.00 0.00 C ATOM 422 C HIS A 31 0.790 7.529 1.745 1.00 0.00 C ATOM 423 O HIS A 31 1.966 7.729 2.049 1.00 0.00 O ATOM 424 CB HIS A 31 -0.919 6.385 3.169 1.00 0.00 C ATOM 425 CG HIS A 31 0.066 5.258 3.118 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.811 4.860 4.207 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.425 4.442 2.099 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.588 3.849 3.861 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.372 3.576 2.586 1.00 0.00 N ATOM 0 H HIS A 31 -2.314 8.244 2.333 1.00 0.00 H new ATOM 0 HA HIS A 31 0.096 8.216 3.647 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.319 6.461 4.180 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.757 6.154 2.511 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.769 5.280 5.135 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.038 4.468 1.091 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.281 3.334 4.509 1.00 0.00 H new ATOM 437 N ARG A 32 0.413 7.127 0.535 1.00 0.00 N ATOM 438 CA ARG A 32 1.382 6.892 -0.528 1.00 0.00 C ATOM 439 C ARG A 32 2.488 7.943 -0.499 1.00 0.00 C ATOM 440 O ARG A 32 3.606 7.695 -0.950 1.00 0.00 O ATOM 441 CB ARG A 32 0.688 6.904 -1.891 1.00 0.00 C ATOM 442 CG ARG A 32 -0.271 5.743 -2.097 1.00 0.00 C ATOM 443 CD ARG A 32 -0.939 5.807 -3.462 1.00 0.00 C ATOM 444 NE ARG A 32 -0.096 5.240 -4.511 1.00 0.00 N ATOM 445 CZ ARG A 32 0.007 3.937 -4.747 1.00 0.00 C ATOM 446 NH1 ARG A 32 -0.677 3.070 -4.013 1.00 0.00 N ATOM 447 NH2 ARG A 32 0.795 3.498 -5.720 1.00 0.00 N ATOM 0 H ARG A 32 -0.556 6.957 0.267 1.00 0.00 H new ATOM 0 HA ARG A 32 1.832 5.913 -0.365 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.141 7.840 -2.002 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.445 6.882 -2.675 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.270 4.802 -1.999 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.032 5.756 -1.317 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.886 5.269 -3.428 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.170 6.844 -3.704 1.00 0.00 H new ATOM 0 HE ARG A 32 0.443 5.880 -5.094 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.285 3.403 -3.264 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.596 2.070 -4.197 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.322 4.161 -6.288 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.873 2.497 -5.900 1.00 0.00 H new ATOM 461 N ARG A 33 2.167 9.117 0.036 1.00 0.00 N ATOM 462 CA ARG A 33 3.132 10.206 0.122 1.00 0.00 C ATOM 463 C ARG A 33 4.447 9.721 0.726 1.00 0.00 C ATOM 464 O ARG A 33 5.520 9.958 0.171 1.00 0.00 O ATOM 465 CB ARG A 33 2.565 11.352 0.963 1.00 0.00 C ATOM 466 CG ARG A 33 1.491 12.157 0.249 1.00 0.00 C ATOM 467 CD ARG A 33 0.670 12.981 1.229 1.00 0.00 C ATOM 468 NE ARG A 33 0.145 14.198 0.615 1.00 0.00 N ATOM 469 CZ ARG A 33 0.881 15.279 0.382 1.00 0.00 C ATOM 470 NH1 ARG A 33 2.165 15.295 0.710 1.00 0.00 N ATOM 471 NH2 ARG A 33 0.331 16.348 -0.180 1.00 0.00 N ATOM 0 H ARG A 33 1.247 9.338 0.416 1.00 0.00 H new ATOM 0 HA ARG A 33 3.327 10.566 -0.888 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.149 10.944 1.884 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.378 12.019 1.248 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.956 12.817 -0.483 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.834 11.483 -0.301 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.157 12.379 1.605 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.288 13.245 2.087 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.840 14.219 0.351 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.591 14.476 1.143 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.727 16.127 0.530 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.657 16.340 -0.433 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.896 17.178 -0.359 1.00 0.00 H new ATOM 485 N ILE A 34 4.355 9.042 1.864 1.00 0.00 N ATOM 486 CA ILE A 34 5.536 8.523 2.542 1.00 0.00 C ATOM 487 C ILE A 34 6.414 7.725 1.583 1.00 0.00 C ATOM 488 O ILE A 34 7.594 7.496 1.849 1.00 0.00 O ATOM 489 CB ILE A 34 5.154 7.628 3.735 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.478 6.347 3.244 1.00 0.00 C ATOM 491 CG2 ILE A 34 4.241 8.382 4.691 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.702 5.158 4.152 1.00 0.00 C ATOM 0 H ILE A 34 3.474 8.838 2.336 1.00 0.00 H new ATOM 0 HA ILE A 34 6.093 9.385 2.909 1.00 0.00 H new ATOM 0 HB ILE A 34 6.063 7.354 4.271 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.407 6.525 3.149 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.851 6.108 2.248 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.979 7.736 5.529 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.755 9.268 5.062 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.333 8.682 4.167 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.194 4.286 3.741 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.770 4.954 4.227 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.304 5.377 5.143 1.00 0.00 H new ATOM 504 N HIS A 35 5.829 7.305 0.465 1.00 0.00 N ATOM 505 CA HIS A 35 6.559 6.534 -0.535 1.00 0.00 C ATOM 506 C HIS A 35 7.004 7.426 -1.690 1.00 0.00 C ATOM 507 O HIS A 35 8.053 7.201 -2.294 1.00 0.00 O ATOM 508 CB HIS A 35 5.690 5.392 -1.063 1.00 0.00 C ATOM 509 CG HIS A 35 5.299 4.400 -0.011 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.219 3.697 0.738 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.080 3.998 0.418 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.582 2.903 1.581 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.283 3.067 1.406 1.00 0.00 N ATOM 0 H HIS A 35 4.853 7.485 0.229 1.00 0.00 H new ATOM 0 HA HIS A 35 7.446 6.116 -0.059 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.788 5.810 -1.510 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.228 4.874 -1.857 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.232 3.777 0.655 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.125 4.345 0.051 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.045 2.234 2.292 1.00 0.00 H new ATOM 521 N THR A 36 6.198 8.439 -1.993 1.00 0.00 N ATOM 522 CA THR A 36 6.508 9.364 -3.076 1.00 0.00 C ATOM 523 C THR A 36 7.113 10.656 -2.540 1.00 0.00 C ATOM 524 O THR A 36 6.395 11.565 -2.126 1.00 0.00 O ATOM 525 CB THR A 36 5.252 9.703 -3.902 1.00 0.00 C ATOM 526 OG1 THR A 36 4.258 10.297 -3.060 1.00 0.00 O ATOM 527 CG2 THR A 36 4.685 8.454 -4.561 1.00 0.00 C ATOM 0 H THR A 36 5.326 8.639 -1.504 1.00 0.00 H new ATOM 0 HA THR A 36 7.234 8.866 -3.719 1.00 0.00 H new ATOM 0 HB THR A 36 5.536 10.409 -4.682 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.671 10.994 -2.509 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.799 8.718 -5.139 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.434 8.020 -5.223 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.415 7.728 -3.794 1.00 0.00 H new