USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 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 30:sc= -1.24 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= -0.0923 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.865 K(o=-7.6,f=-9.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -5.38! C(o=-7.6!,f=-7.9!) 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 24 GLN : amide:sc= 0 X(o=0,f=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 THR OG1 : rot 180:sc= -0.307 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 140:sc= -0.0876 (180deg=-1.31) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -6.503 -3.061 4.081 1.00 0.00 N ATOM 144 CA TYR A 13 -5.395 -2.146 3.836 1.00 0.00 C ATOM 145 C TYR A 13 -4.258 -2.389 4.824 1.00 0.00 C ATOM 146 O TYR A 13 -4.340 -2.000 5.988 1.00 0.00 O ATOM 147 CB TYR A 13 -5.872 -0.696 3.936 1.00 0.00 C ATOM 148 CG TYR A 13 -7.066 -0.390 3.061 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.900 0.030 1.747 1.00 0.00 C ATOM 150 CD2 TYR A 13 -8.361 -0.519 3.549 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.989 0.311 0.944 1.00 0.00 C ATOM 152 CE2 TYR A 13 -9.455 -0.240 2.753 1.00 0.00 C ATOM 153 CZ TYR A 13 -9.264 0.174 1.452 1.00 0.00 C ATOM 154 OH TYR A 13 -10.352 0.454 0.656 1.00 0.00 O ATOM 0 HA TYR A 13 -5.021 -2.330 2.829 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.126 -0.477 4.973 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.052 -0.033 3.662 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.903 0.139 1.346 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.515 -0.843 4.568 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.843 0.636 -0.075 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.455 -0.346 3.148 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.176 0.306 1.165 1.00 0.00 H new ATOM 164 N GLU A 14 -3.197 -3.034 4.349 1.00 0.00 N ATOM 165 CA GLU A 14 -2.043 -3.330 5.190 1.00 0.00 C ATOM 166 C GLU A 14 -0.869 -2.419 4.842 1.00 0.00 C ATOM 167 O GLU A 14 -0.793 -1.881 3.737 1.00 0.00 O ATOM 168 CB GLU A 14 -1.631 -4.795 5.033 1.00 0.00 C ATOM 169 CG GLU A 14 -2.409 -5.745 5.927 1.00 0.00 C ATOM 170 CD GLU A 14 -3.859 -5.889 5.505 1.00 0.00 C ATOM 171 OE1 GLU A 14 -4.554 -4.856 5.414 1.00 0.00 O ATOM 172 OE2 GLU A 14 -4.297 -7.033 5.265 1.00 0.00 O ATOM 0 H GLU A 14 -3.113 -3.361 3.387 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.326 -3.150 6.227 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.769 -5.093 3.994 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.568 -4.890 5.254 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.931 -6.725 5.912 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.368 -5.386 6.955 1.00 0.00 H new ATOM 179 N CYS A 15 0.044 -2.252 5.793 1.00 0.00 N ATOM 180 CA CYS A 15 1.214 -1.406 5.590 1.00 0.00 C ATOM 181 C CYS A 15 2.421 -2.240 5.171 1.00 0.00 C ATOM 182 O CYS A 15 2.914 -3.066 5.939 1.00 0.00 O ATOM 183 CB CYS A 15 1.535 -0.629 6.867 1.00 0.00 C ATOM 184 SG CYS A 15 2.820 0.646 6.659 1.00 0.00 S ATOM 0 H CYS A 15 -0.004 -2.692 6.712 1.00 0.00 H new ATOM 0 HA CYS A 15 0.987 -0.700 4.791 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.623 -0.155 7.230 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.857 -1.332 7.636 1.00 0.00 H new ATOM 0 HG CYS A 15 2.787 1.101 5.442 1.00 0.00 H new ATOM 189 N SER A 16 2.892 -2.017 3.948 1.00 0.00 N ATOM 190 CA SER A 16 4.039 -2.750 3.426 1.00 0.00 C ATOM 191 C SER A 16 5.347 -2.122 3.899 1.00 0.00 C ATOM 192 O SER A 16 6.318 -2.045 3.148 1.00 0.00 O ATOM 193 CB SER A 16 3.999 -2.779 1.896 1.00 0.00 C ATOM 194 OG SER A 16 2.846 -3.458 1.430 1.00 0.00 O ATOM 0 H SER A 16 2.497 -1.335 3.301 1.00 0.00 H new ATOM 0 HA SER A 16 3.989 -3.771 3.804 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.006 -1.760 1.509 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.894 -3.271 1.515 1.00 0.00 H new ATOM 0 HG SER A 16 2.842 -3.462 0.450 1.00 0.00 H new ATOM 200 N GLU A 17 5.362 -1.676 5.151 1.00 0.00 N ATOM 201 CA GLU A 17 6.550 -1.054 5.725 1.00 0.00 C ATOM 202 C GLU A 17 6.905 -1.693 7.065 1.00 0.00 C ATOM 203 O GLU A 17 8.046 -2.099 7.289 1.00 0.00 O ATOM 204 CB GLU A 17 6.328 0.449 5.908 1.00 0.00 C ATOM 205 CG GLU A 17 6.228 1.213 4.599 1.00 0.00 C ATOM 206 CD GLU A 17 7.575 1.707 4.108 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.597 1.075 4.446 1.00 0.00 O ATOM 208 OE2 GLU A 17 7.607 2.725 3.386 1.00 0.00 O ATOM 0 H GLU A 17 4.566 -1.734 5.787 1.00 0.00 H new ATOM 0 HA GLU A 17 7.380 -1.211 5.036 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.414 0.606 6.481 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.148 0.860 6.497 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.782 0.570 3.840 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.559 2.063 4.729 1.00 0.00 H new ATOM 215 N CYS A 18 5.920 -1.780 7.952 1.00 0.00 N ATOM 216 CA CYS A 18 6.127 -2.368 9.270 1.00 0.00 C ATOM 217 C CYS A 18 5.357 -3.678 9.408 1.00 0.00 C ATOM 218 O CYS A 18 5.908 -4.692 9.835 1.00 0.00 O ATOM 219 CB CYS A 18 5.689 -1.390 10.363 1.00 0.00 C ATOM 220 SG CYS A 18 3.987 -0.770 10.167 1.00 0.00 S ATOM 0 H CYS A 18 4.970 -1.451 7.782 1.00 0.00 H new ATOM 0 HA CYS A 18 7.191 -2.577 9.383 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.776 -1.882 11.332 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.374 -0.542 10.373 1.00 0.00 H new ATOM 0 HG CYS A 18 3.808 -0.373 8.942 1.00 0.00 H new ATOM 225 N GLY A 19 4.079 -3.649 9.042 1.00 0.00 N ATOM 226 CA GLY A 19 3.255 -4.840 9.131 1.00 0.00 C ATOM 227 C GLY A 19 2.009 -4.621 9.966 1.00 0.00 C ATOM 228 O GLY A 19 1.772 -5.335 10.941 1.00 0.00 O ATOM 0 H GLY A 19 3.600 -2.822 8.686 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.966 -5.154 8.128 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.840 -5.652 9.563 1.00 0.00 H new ATOM 232 N LYS A 20 1.210 -3.631 9.585 1.00 0.00 N ATOM 233 CA LYS A 20 -0.019 -3.318 10.305 1.00 0.00 C ATOM 234 C LYS A 20 -1.222 -3.346 9.367 1.00 0.00 C ATOM 235 O LYS A 20 -1.181 -2.780 8.275 1.00 0.00 O ATOM 236 CB LYS A 20 0.091 -1.944 10.970 1.00 0.00 C ATOM 237 CG LYS A 20 -0.721 -1.821 12.248 1.00 0.00 C ATOM 238 CD LYS A 20 -0.296 -0.612 13.064 1.00 0.00 C ATOM 239 CE LYS A 20 -1.275 -0.329 14.193 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.897 0.889 14.962 1.00 0.00 N ATOM 0 H LYS A 20 1.391 -3.031 8.781 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.163 -4.077 11.074 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.138 -1.741 11.194 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.239 -1.181 10.265 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.780 -1.741 12.001 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.601 -2.725 12.845 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.698 -0.782 13.477 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.226 0.260 12.414 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.277 -0.203 13.782 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.312 -1.186 14.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.589 1.048 15.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.048 0.759 15.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.887 1.712 14.326 1.00 0.00 H new ATOM 254 N ALA A 21 -2.290 -4.006 9.801 1.00 0.00 N ATOM 255 CA ALA A 21 -3.505 -4.104 9.001 1.00 0.00 C ATOM 256 C ALA A 21 -4.549 -3.094 9.464 1.00 0.00 C ATOM 257 O ALA A 21 -4.757 -2.905 10.662 1.00 0.00 O ATOM 258 CB ALA A 21 -4.068 -5.516 9.067 1.00 0.00 C ATOM 0 H ALA A 21 -2.339 -4.481 10.702 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.249 -3.875 7.966 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.975 -5.575 8.465 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.331 -6.220 8.682 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.302 -5.766 10.102 1.00 0.00 H new ATOM 264 N PHE A 22 -5.204 -2.446 8.506 1.00 0.00 N ATOM 265 CA PHE A 22 -6.226 -1.453 8.815 1.00 0.00 C ATOM 266 C PHE A 22 -7.497 -1.711 8.010 1.00 0.00 C ATOM 267 O PHE A 22 -7.441 -2.217 6.889 1.00 0.00 O ATOM 268 CB PHE A 22 -5.704 -0.044 8.527 1.00 0.00 C ATOM 269 CG PHE A 22 -4.345 0.222 9.109 1.00 0.00 C ATOM 270 CD1 PHE A 22 -4.212 0.669 10.414 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.202 0.026 8.352 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.963 0.914 10.953 1.00 0.00 C ATOM 273 CE2 PHE A 22 -1.950 0.270 8.886 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.831 0.715 10.188 1.00 0.00 C ATOM 0 H PHE A 22 -5.045 -2.591 7.509 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.465 -1.534 9.875 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.664 0.107 7.448 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.410 0.685 8.925 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.094 0.828 11.017 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.289 -0.321 7.333 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.873 1.261 11.972 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.066 0.113 8.286 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.854 0.907 10.607 1.00 0.00 H new ATOM 284 N ILE A 23 -8.639 -1.361 8.590 1.00 0.00 N ATOM 285 CA ILE A 23 -9.923 -1.554 7.927 1.00 0.00 C ATOM 286 C ILE A 23 -10.184 -0.453 6.905 1.00 0.00 C ATOM 287 O ILE A 23 -10.669 -0.718 5.805 1.00 0.00 O ATOM 288 CB ILE A 23 -11.082 -1.582 8.942 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.404 -1.878 8.230 1.00 0.00 C ATOM 290 CG2 ILE A 23 -11.161 -0.261 9.692 1.00 0.00 C ATOM 291 CD1 ILE A 23 -13.476 -2.420 9.149 1.00 0.00 C ATOM 0 H ILE A 23 -8.702 -0.942 9.518 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.874 -2.516 7.417 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.895 -2.376 9.665 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.767 -0.964 7.760 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.224 -2.597 7.431 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.984 -0.296 10.405 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.226 -0.089 10.225 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.329 0.550 8.984 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -14.385 -2.607 8.577 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -13.133 -3.351 9.599 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -13.684 -1.693 9.934 1.00 0.00 H new ATOM 303 N GLN A 24 -9.858 0.781 7.275 1.00 0.00 N ATOM 304 CA GLN A 24 -10.057 1.921 6.389 1.00 0.00 C ATOM 305 C GLN A 24 -8.755 2.301 5.689 1.00 0.00 C ATOM 306 O GLN A 24 -7.674 2.201 6.270 1.00 0.00 O ATOM 307 CB GLN A 24 -10.594 3.118 7.175 1.00 0.00 C ATOM 308 CG GLN A 24 -12.030 2.944 7.642 1.00 0.00 C ATOM 309 CD GLN A 24 -12.775 4.260 7.745 1.00 0.00 C ATOM 310 OE1 GLN A 24 -13.678 4.539 6.956 1.00 0.00 O ATOM 311 NE2 GLN A 24 -12.398 5.079 8.720 1.00 0.00 N ATOM 0 H GLN A 24 -9.455 1.017 8.182 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.787 1.636 5.631 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.957 3.288 8.043 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.529 4.010 6.552 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.556 2.287 6.949 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.034 2.452 8.614 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.645 4.807 9.352 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.862 5.980 8.837 1.00 0.00 H new ATOM 320 N LYS A 25 -8.867 2.736 4.439 1.00 0.00 N ATOM 321 CA LYS A 25 -7.700 3.132 3.659 1.00 0.00 C ATOM 322 C LYS A 25 -7.006 4.334 4.291 1.00 0.00 C ATOM 323 O LYS A 25 -5.788 4.338 4.468 1.00 0.00 O ATOM 324 CB LYS A 25 -8.109 3.461 2.222 1.00 0.00 C ATOM 325 CG LYS A 25 -6.977 3.320 1.220 1.00 0.00 C ATOM 326 CD LYS A 25 -5.931 4.407 1.403 1.00 0.00 C ATOM 327 CE LYS A 25 -4.968 4.459 0.227 1.00 0.00 C ATOM 328 NZ LYS A 25 -5.514 5.263 -0.902 1.00 0.00 N ATOM 0 H LYS A 25 -9.754 2.823 3.944 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.000 2.296 3.648 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.928 2.805 1.927 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.490 4.482 2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.510 2.342 1.333 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.378 3.367 0.208 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.424 5.373 1.513 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.374 4.226 2.323 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.020 4.887 0.553 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.759 3.446 -0.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.828 5.274 -1.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.406 4.840 -1.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.690 6.237 -0.582 1.00 0.00 H new ATOM 342 N SER A 26 -7.790 5.353 4.629 1.00 0.00 N ATOM 343 CA SER A 26 -7.250 6.563 5.239 1.00 0.00 C ATOM 344 C SER A 26 -6.404 6.224 6.462 1.00 0.00 C ATOM 345 O SER A 26 -5.266 6.678 6.591 1.00 0.00 O ATOM 346 CB SER A 26 -8.384 7.510 5.635 1.00 0.00 C ATOM 347 OG SER A 26 -7.908 8.833 5.807 1.00 0.00 O ATOM 0 H SER A 26 -8.801 5.365 4.491 1.00 0.00 H new ATOM 0 HA SER A 26 -6.614 7.057 4.505 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.158 7.496 4.868 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.845 7.163 6.560 1.00 0.00 H new ATOM 0 HG SER A 26 -8.653 9.419 6.058 1.00 0.00 H new ATOM 353 N THR A 27 -6.968 5.422 7.360 1.00 0.00 N ATOM 354 CA THR A 27 -6.268 5.022 8.574 1.00 0.00 C ATOM 355 C THR A 27 -4.834 4.604 8.270 1.00 0.00 C ATOM 356 O THR A 27 -3.935 4.789 9.091 1.00 0.00 O ATOM 357 CB THR A 27 -6.990 3.860 9.282 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.353 4.215 9.541 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.295 3.506 10.588 1.00 0.00 C ATOM 0 H THR A 27 -7.908 5.037 7.269 1.00 0.00 H new ATOM 0 HA THR A 27 -6.258 5.890 9.233 1.00 0.00 H new ATOM 0 HB THR A 27 -6.960 2.990 8.626 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.805 3.470 9.990 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.823 2.683 11.070 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.267 3.207 10.384 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.297 4.374 11.248 1.00 0.00 H new ATOM 367 N LEU A 28 -4.626 4.040 7.085 1.00 0.00 N ATOM 368 CA LEU A 28 -3.299 3.596 6.671 1.00 0.00 C ATOM 369 C LEU A 28 -2.460 4.772 6.181 1.00 0.00 C ATOM 370 O LEU A 28 -1.371 5.027 6.696 1.00 0.00 O ATOM 371 CB LEU A 28 -3.413 2.542 5.569 1.00 0.00 C ATOM 372 CG LEU A 28 -2.198 2.395 4.652 1.00 0.00 C ATOM 373 CD1 LEU A 28 -0.982 1.945 5.447 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.494 1.414 3.527 1.00 0.00 C ATOM 0 H LEU A 28 -5.359 3.879 6.394 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.804 3.156 7.536 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.609 1.577 6.036 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.281 2.781 4.954 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.980 3.368 4.211 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.127 1.846 4.779 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.757 2.683 6.217 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.190 0.983 5.916 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.618 1.322 2.885 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.738 0.439 3.949 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.338 1.777 2.940 1.00 0.00 H new ATOM 386 N SER A 29 -2.975 5.486 5.186 1.00 0.00 N ATOM 387 CA SER A 29 -2.272 6.634 4.625 1.00 0.00 C ATOM 388 C SER A 29 -1.770 7.557 5.732 1.00 0.00 C ATOM 389 O SER A 29 -0.664 8.091 5.655 1.00 0.00 O ATOM 390 CB SER A 29 -3.190 7.408 3.678 1.00 0.00 C ATOM 391 OG SER A 29 -3.411 6.686 2.478 1.00 0.00 O ATOM 0 H SER A 29 -3.877 5.290 4.751 1.00 0.00 H new ATOM 0 HA SER A 29 -1.413 6.265 4.065 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.143 7.603 4.169 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.746 8.376 3.447 1.00 0.00 H new ATOM 0 HG SER A 29 -4.002 7.201 1.890 1.00 0.00 H new ATOM 397 N MET A 30 -2.592 7.739 6.760 1.00 0.00 N ATOM 398 CA MET A 30 -2.232 8.596 7.884 1.00 0.00 C ATOM 399 C MET A 30 -1.135 7.954 8.727 1.00 0.00 C ATOM 400 O MET A 30 -0.391 8.644 9.425 1.00 0.00 O ATOM 401 CB MET A 30 -3.460 8.878 8.752 1.00 0.00 C ATOM 402 CG MET A 30 -3.920 7.678 9.562 1.00 0.00 C ATOM 403 SD MET A 30 -5.149 8.111 10.809 1.00 0.00 S ATOM 404 CE MET A 30 -6.525 8.600 9.772 1.00 0.00 C ATOM 0 H MET A 30 -3.512 7.305 6.838 1.00 0.00 H new ATOM 0 HA MET A 30 -1.855 9.538 7.485 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.233 9.699 9.432 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.278 9.210 8.113 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.339 6.930 8.889 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.058 7.222 10.050 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.455 8.228 10.202 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.564 9.687 9.708 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.394 8.183 8.774 1.00 0.00 H new ATOM 414 N HIS A 31 -1.040 6.630 8.659 1.00 0.00 N ATOM 415 CA HIS A 31 -0.033 5.895 9.416 1.00 0.00 C ATOM 416 C HIS A 31 1.298 5.872 8.671 1.00 0.00 C ATOM 417 O HIS A 31 2.342 6.191 9.239 1.00 0.00 O ATOM 418 CB HIS A 31 -0.507 4.466 9.682 1.00 0.00 C ATOM 419 CG HIS A 31 0.612 3.488 9.867 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.166 3.202 11.097 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.281 2.728 8.969 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.128 2.309 10.947 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.218 2.004 9.665 1.00 0.00 N ATOM 0 H HIS A 31 -1.648 6.044 8.087 1.00 0.00 H new ATOM 0 HA HIS A 31 0.113 6.404 10.368 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.135 4.460 10.573 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.131 4.138 8.851 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.110 2.697 7.903 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.737 1.898 11.738 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.876 1.339 9.258 1.00 0.00 H new ATOM 431 N GLN A 32 1.251 5.492 7.398 1.00 0.00 N ATOM 432 CA GLN A 32 2.454 5.426 6.577 1.00 0.00 C ATOM 433 C GLN A 32 3.385 6.596 6.880 1.00 0.00 C ATOM 434 O GLN A 32 4.598 6.501 6.694 1.00 0.00 O ATOM 435 CB GLN A 32 2.084 5.425 5.093 1.00 0.00 C ATOM 436 CG GLN A 32 1.610 4.072 4.586 1.00 0.00 C ATOM 437 CD GLN A 32 1.809 3.907 3.092 1.00 0.00 C ATOM 438 OE1 GLN A 32 1.067 4.473 2.288 1.00 0.00 O ATOM 439 NE2 GLN A 32 2.815 3.128 2.711 1.00 0.00 N ATOM 0 H GLN A 32 0.394 5.226 6.914 1.00 0.00 H new ATOM 0 HA GLN A 32 2.976 4.499 6.815 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.300 6.163 4.922 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.950 5.739 4.511 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.149 3.283 5.110 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.553 3.949 4.824 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.405 2.678 3.411 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.997 2.979 1.718 1.00 0.00 H new ATOM 448 N ARG A 33 2.809 7.699 7.348 1.00 0.00 N ATOM 449 CA ARG A 33 3.587 8.887 7.675 1.00 0.00 C ATOM 450 C ARG A 33 4.776 8.532 8.563 1.00 0.00 C ATOM 451 O ARG A 33 5.897 8.980 8.323 1.00 0.00 O ATOM 452 CB ARG A 33 2.705 9.923 8.375 1.00 0.00 C ATOM 453 CG ARG A 33 2.400 9.582 9.825 1.00 0.00 C ATOM 454 CD ARG A 33 1.511 10.634 10.469 1.00 0.00 C ATOM 455 NE ARG A 33 2.242 11.864 10.761 1.00 0.00 N ATOM 456 CZ ARG A 33 1.656 13.043 10.939 1.00 0.00 C ATOM 457 NH1 ARG A 33 0.337 13.151 10.855 1.00 0.00 N ATOM 458 NH2 ARG A 33 2.390 14.117 11.202 1.00 0.00 N ATOM 0 H ARG A 33 1.806 7.794 7.509 1.00 0.00 H new ATOM 0 HA ARG A 33 3.965 9.310 6.744 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.198 10.894 8.335 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.767 10.019 7.828 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.910 8.609 9.876 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.332 9.499 10.384 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.675 10.858 9.806 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.088 10.236 11.391 1.00 0.00 H new ATOM 0 HE ARG A 33 3.258 11.815 10.832 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.230 12.328 10.653 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.110 14.057 10.992 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.405 14.038 11.268 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.939 15.022 11.339 1.00 0.00 H new ATOM 472 N ILE A 34 4.522 7.724 9.587 1.00 0.00 N ATOM 473 CA ILE A 34 5.571 7.309 10.509 1.00 0.00 C ATOM 474 C ILE A 34 6.812 6.841 9.756 1.00 0.00 C ATOM 475 O ILE A 34 7.918 6.846 10.297 1.00 0.00 O ATOM 476 CB ILE A 34 5.090 6.176 11.436 1.00 0.00 C ATOM 477 CG1 ILE A 34 4.855 4.896 10.633 1.00 0.00 C ATOM 478 CG2 ILE A 34 3.820 6.592 12.164 1.00 0.00 C ATOM 479 CD1 ILE A 34 4.961 3.635 11.462 1.00 0.00 C ATOM 0 H ILE A 34 3.599 7.344 9.799 1.00 0.00 H new ATOM 0 HA ILE A 34 5.822 8.181 11.113 1.00 0.00 H new ATOM 0 HB ILE A 34 5.864 5.980 12.178 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.866 4.939 10.177 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.579 4.849 9.820 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.492 5.782 12.815 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.018 7.481 12.763 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.039 6.812 11.436 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.783 2.767 10.828 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.958 3.568 11.897 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.218 3.660 12.259 1.00 0.00 H new ATOM 491 N HIS A 35 6.620 6.438 8.504 1.00 0.00 N ATOM 492 CA HIS A 35 7.725 5.970 7.674 1.00 0.00 C ATOM 493 C HIS A 35 8.282 7.104 6.820 1.00 0.00 C ATOM 494 O HIS A 35 9.490 7.192 6.599 1.00 0.00 O ATOM 495 CB HIS A 35 7.265 4.820 6.778 1.00 0.00 C ATOM 496 CG HIS A 35 6.785 3.622 7.539 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.633 2.651 8.028 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.536 3.242 7.896 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.927 1.725 8.651 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.651 2.061 8.586 1.00 0.00 N ATOM 0 H HIS A 35 5.711 6.426 8.042 1.00 0.00 H new ATOM 0 HA HIS A 35 8.516 5.614 8.333 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.463 5.174 6.130 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.090 4.522 6.131 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.619 3.770 7.678 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.325 0.843 9.132 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.877 1.529 8.984 1.00 0.00 H new