USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 181 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 169:sc= -0.72 USER MOD Set 1.2: A 18 CYS SG : rot -114:sc= -0.401 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.41 K(o=-2.8,f=-5.9) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.3 K(o=-2.8,f=-5.5) 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 THR OG1 : 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 29 HIS : no HE2:sc= -0.0197 K(o=-0.02,f=-1.1) USER MOD Single : A 32 GLN : amide:sc= -0.0341 X(o=-0.034,f=-0.0077) USER MOD Single : A 33 GLN : amide:sc= -0.154 X(o=-0.15,f=-0.011) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -4.101 15.257 -2.943 1.00 0.00 N ATOM 125 CA PRO A 12 -3.540 14.929 -4.258 1.00 0.00 C ATOM 126 C PRO A 12 -3.196 13.450 -4.389 1.00 0.00 C ATOM 127 O PRO A 12 -3.457 12.830 -5.420 1.00 0.00 O ATOM 128 CB PRO A 12 -2.271 15.782 -4.324 1.00 0.00 C ATOM 129 CG PRO A 12 -1.889 16.004 -2.901 1.00 0.00 C ATOM 130 CD PRO A 12 -3.178 16.067 -2.131 1.00 0.00 C ATOM 0 HA PRO A 12 -4.246 15.128 -5.064 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.479 15.271 -4.871 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.455 16.726 -4.836 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.256 15.195 -2.536 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.322 16.928 -2.789 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.066 15.661 -1.126 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.532 17.092 -2.023 1.00 0.00 H new ATOM 138 N TYR A 13 -2.608 12.889 -3.338 1.00 0.00 N ATOM 139 CA TYR A 13 -2.225 11.482 -3.336 1.00 0.00 C ATOM 140 C TYR A 13 -3.370 10.607 -2.834 1.00 0.00 C ATOM 141 O TYR A 13 -4.264 11.077 -2.130 1.00 0.00 O ATOM 142 CB TYR A 13 -0.986 11.270 -2.466 1.00 0.00 C ATOM 143 CG TYR A 13 0.135 12.241 -2.760 1.00 0.00 C ATOM 144 CD1 TYR A 13 1.095 11.953 -3.722 1.00 0.00 C ATOM 145 CD2 TYR A 13 0.234 13.446 -2.076 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.121 12.837 -3.994 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.255 14.337 -2.342 1.00 0.00 C ATOM 148 CZ TYR A 13 2.197 14.028 -3.302 1.00 0.00 C ATOM 149 OH TYR A 13 3.217 14.912 -3.569 1.00 0.00 O ATOM 0 H TYR A 13 -2.386 13.387 -2.476 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.993 11.193 -4.361 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.269 11.362 -1.417 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.621 10.253 -2.610 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.038 11.022 -4.267 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.500 13.690 -1.323 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.860 12.597 -4.744 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.316 15.270 -1.802 1.00 0.00 H new ATOM 0 HH TYR A 13 3.124 15.701 -2.996 1.00 0.00 H new ATOM 159 N LYS A 14 -3.334 9.330 -3.201 1.00 0.00 N ATOM 160 CA LYS A 14 -4.366 8.386 -2.787 1.00 0.00 C ATOM 161 C LYS A 14 -3.962 6.955 -3.128 1.00 0.00 C ATOM 162 O LYS A 14 -3.960 6.561 -4.294 1.00 0.00 O ATOM 163 CB LYS A 14 -5.697 8.726 -3.461 1.00 0.00 C ATOM 164 CG LYS A 14 -6.807 7.737 -3.148 1.00 0.00 C ATOM 165 CD LYS A 14 -7.518 8.090 -1.853 1.00 0.00 C ATOM 166 CE LYS A 14 -8.786 7.269 -1.672 1.00 0.00 C ATOM 167 NZ LYS A 14 -9.724 7.904 -0.705 1.00 0.00 N ATOM 0 H LYS A 14 -2.602 8.925 -3.784 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.483 8.464 -1.706 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.010 9.722 -3.147 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.549 8.764 -4.540 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.526 7.724 -3.967 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.390 6.732 -3.074 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.848 7.918 -1.010 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.767 9.151 -1.851 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.282 7.150 -2.635 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.525 6.270 -1.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.575 7.315 -0.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.259 7.994 0.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.993 8.847 -1.051 1.00 0.00 H new ATOM 181 N CYS A 15 -3.621 6.181 -2.103 1.00 0.00 N ATOM 182 CA CYS A 15 -3.216 4.794 -2.293 1.00 0.00 C ATOM 183 C CYS A 15 -4.207 4.056 -3.189 1.00 0.00 C ATOM 184 O CYS A 15 -5.355 3.830 -2.808 1.00 0.00 O ATOM 185 CB CYS A 15 -3.106 4.083 -0.943 1.00 0.00 C ATOM 186 SG CYS A 15 -2.326 2.439 -1.029 1.00 0.00 S ATOM 0 H CYS A 15 -3.617 6.492 -1.131 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.240 4.790 -2.779 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.533 4.710 -0.260 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.104 3.978 -0.518 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.073 2.015 0.174 1.00 0.00 H new ATOM 191 N SER A 16 -3.754 3.683 -4.381 1.00 0.00 N ATOM 192 CA SER A 16 -4.601 2.974 -5.333 1.00 0.00 C ATOM 193 C SER A 16 -4.553 1.469 -5.087 1.00 0.00 C ATOM 194 O SER A 16 -4.603 0.673 -6.025 1.00 0.00 O ATOM 195 CB SER A 16 -4.162 3.282 -6.766 1.00 0.00 C ATOM 196 OG SER A 16 -4.625 4.556 -7.178 1.00 0.00 O ATOM 0 H SER A 16 -2.805 3.860 -4.711 1.00 0.00 H new ATOM 0 HA SER A 16 -5.627 3.315 -5.193 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.075 3.248 -6.832 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.546 2.516 -7.440 1.00 0.00 H new ATOM 0 HG SER A 16 -4.330 4.730 -8.096 1.00 0.00 H new ATOM 202 N ASP A 17 -4.455 1.086 -3.819 1.00 0.00 N ATOM 203 CA ASP A 17 -4.401 -0.323 -3.447 1.00 0.00 C ATOM 204 C ASP A 17 -5.504 -0.664 -2.450 1.00 0.00 C ATOM 205 O ASP A 17 -6.338 -1.534 -2.705 1.00 0.00 O ATOM 206 CB ASP A 17 -3.034 -0.663 -2.851 1.00 0.00 C ATOM 207 CG ASP A 17 -1.925 -0.619 -3.883 1.00 0.00 C ATOM 208 OD1 ASP A 17 -2.080 -1.252 -4.948 1.00 0.00 O ATOM 209 OD2 ASP A 17 -0.902 0.050 -3.626 1.00 0.00 O ATOM 0 H ASP A 17 -4.411 1.732 -3.031 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.554 -0.918 -4.348 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.807 0.038 -2.048 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.072 -1.657 -2.405 1.00 0.00 H new ATOM 214 N CYS A 18 -5.502 0.025 -1.314 1.00 0.00 N ATOM 215 CA CYS A 18 -6.501 -0.205 -0.278 1.00 0.00 C ATOM 216 C CYS A 18 -7.558 0.896 -0.286 1.00 0.00 C ATOM 217 O CYS A 18 -8.755 0.623 -0.205 1.00 0.00 O ATOM 218 CB CYS A 18 -5.833 -0.276 1.097 1.00 0.00 C ATOM 219 SG CYS A 18 -5.023 1.272 1.611 1.00 0.00 S ATOM 0 H CYS A 18 -4.819 0.748 -1.088 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.991 -1.156 -0.486 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.584 -0.545 1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.092 -1.076 1.088 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.738 1.089 1.674 1.00 0.00 H new ATOM 224 N GLY A 19 -7.105 2.142 -0.384 1.00 0.00 N ATOM 225 CA GLY A 19 -8.023 3.266 -0.402 1.00 0.00 C ATOM 226 C GLY A 19 -7.748 4.257 0.712 1.00 0.00 C ATOM 227 O GLY A 19 -8.527 4.372 1.658 1.00 0.00 O ATOM 0 H GLY A 19 -6.119 2.393 -0.451 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.950 3.775 -1.363 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.045 2.898 -0.313 1.00 0.00 H new ATOM 231 N LYS A 20 -6.635 4.974 0.601 1.00 0.00 N ATOM 232 CA LYS A 20 -6.257 5.961 1.606 1.00 0.00 C ATOM 233 C LYS A 20 -5.628 7.188 0.954 1.00 0.00 C ATOM 234 O LYS A 20 -4.945 7.080 -0.064 1.00 0.00 O ATOM 235 CB LYS A 20 -5.279 5.347 2.610 1.00 0.00 C ATOM 236 CG LYS A 20 -4.699 6.354 3.588 1.00 0.00 C ATOM 237 CD LYS A 20 -4.130 5.671 4.821 1.00 0.00 C ATOM 238 CE LYS A 20 -5.184 5.515 5.907 1.00 0.00 C ATOM 239 NZ LYS A 20 -5.383 6.777 6.672 1.00 0.00 N ATOM 0 H LYS A 20 -5.979 4.890 -0.175 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.160 6.273 2.131 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.790 4.563 3.169 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.464 4.871 2.066 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.915 6.930 3.096 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.474 7.060 3.887 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.739 4.691 4.548 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.292 6.252 5.206 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.128 5.211 5.456 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.887 4.719 6.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.109 6.630 7.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.488 7.054 7.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.691 7.530 6.025 1.00 0.00 H new ATOM 253 N ALA A 21 -5.862 8.354 1.548 1.00 0.00 N ATOM 254 CA ALA A 21 -5.315 9.600 1.026 1.00 0.00 C ATOM 255 C ALA A 21 -4.212 10.137 1.932 1.00 0.00 C ATOM 256 O ALA A 21 -4.194 9.866 3.133 1.00 0.00 O ATOM 257 CB ALA A 21 -6.419 10.635 0.867 1.00 0.00 C ATOM 0 H ALA A 21 -6.427 8.461 2.391 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.879 9.395 0.048 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.996 11.561 0.476 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.173 10.260 0.175 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.880 10.827 1.836 1.00 0.00 H new ATOM 263 N PHE A 22 -3.292 10.898 1.348 1.00 0.00 N ATOM 264 CA PHE A 22 -2.183 11.471 2.102 1.00 0.00 C ATOM 265 C PHE A 22 -1.897 12.899 1.648 1.00 0.00 C ATOM 266 O PHE A 22 -2.530 13.408 0.721 1.00 0.00 O ATOM 267 CB PHE A 22 -0.928 10.611 1.939 1.00 0.00 C ATOM 268 CG PHE A 22 -1.161 9.153 2.213 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.864 8.368 1.313 1.00 0.00 C ATOM 270 CD2 PHE A 22 -0.678 8.566 3.372 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.080 7.026 1.562 1.00 0.00 C ATOM 272 CE2 PHE A 22 -0.890 7.225 3.626 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.593 6.454 2.721 1.00 0.00 C ATOM 0 H PHE A 22 -3.293 11.132 0.355 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.465 11.493 3.155 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.548 10.726 0.924 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.154 10.980 2.612 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.248 8.811 0.406 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.130 9.164 4.085 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.629 6.425 0.852 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.506 6.779 4.532 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.762 5.406 2.919 1.00 0.00 H new ATOM 283 N THR A 23 -0.939 13.543 2.307 1.00 0.00 N ATOM 284 CA THR A 23 -0.569 14.913 1.973 1.00 0.00 C ATOM 285 C THR A 23 0.879 14.993 1.504 1.00 0.00 C ATOM 286 O THR A 23 1.207 15.763 0.601 1.00 0.00 O ATOM 287 CB THR A 23 -0.760 15.855 3.177 1.00 0.00 C ATOM 288 OG1 THR A 23 -2.147 15.931 3.524 1.00 0.00 O ATOM 289 CG2 THR A 23 -0.235 17.248 2.862 1.00 0.00 C ATOM 0 H THR A 23 -0.405 13.138 3.076 1.00 0.00 H new ATOM 0 HA THR A 23 -1.227 15.230 1.164 1.00 0.00 H new ATOM 0 HB THR A 23 -0.196 15.452 4.019 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.260 16.530 4.291 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.380 17.896 3.726 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.828 17.192 2.626 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.776 17.656 2.008 1.00 0.00 H new ATOM 297 N ARG A 24 1.741 14.193 2.123 1.00 0.00 N ATOM 298 CA ARG A 24 3.155 14.174 1.769 1.00 0.00 C ATOM 299 C ARG A 24 3.502 12.913 0.983 1.00 0.00 C ATOM 300 O ARG A 24 2.916 11.852 1.200 1.00 0.00 O ATOM 301 CB ARG A 24 4.020 14.257 3.028 1.00 0.00 C ATOM 302 CG ARG A 24 3.465 13.464 4.200 1.00 0.00 C ATOM 303 CD ARG A 24 4.357 13.586 5.427 1.00 0.00 C ATOM 304 NE ARG A 24 4.208 12.446 6.327 1.00 0.00 N ATOM 305 CZ ARG A 24 4.656 12.434 7.578 1.00 0.00 C ATOM 306 NH1 ARG A 24 5.276 13.495 8.073 1.00 0.00 N ATOM 307 NH2 ARG A 24 4.483 11.358 8.335 1.00 0.00 N ATOM 0 H ARG A 24 1.485 13.550 2.872 1.00 0.00 H new ATOM 0 HA ARG A 24 3.357 15.041 1.140 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.021 13.894 2.796 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.120 15.302 3.322 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.463 13.820 4.440 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.372 12.415 3.919 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.398 13.666 5.112 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.114 14.504 5.962 1.00 0.00 H new ATOM 0 HE ARG A 24 3.734 11.614 5.976 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.410 14.324 7.494 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.619 13.483 9.034 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.006 10.540 7.957 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.827 11.349 9.295 1.00 0.00 H new ATOM 321 N LYS A 25 4.458 13.036 0.068 1.00 0.00 N ATOM 322 CA LYS A 25 4.885 11.907 -0.750 1.00 0.00 C ATOM 323 C LYS A 25 5.329 10.739 0.124 1.00 0.00 C ATOM 324 O LYS A 25 4.949 9.593 -0.115 1.00 0.00 O ATOM 325 CB LYS A 25 6.026 12.327 -1.679 1.00 0.00 C ATOM 326 CG LYS A 25 6.251 11.370 -2.837 1.00 0.00 C ATOM 327 CD LYS A 25 5.308 11.661 -3.992 1.00 0.00 C ATOM 328 CE LYS A 25 5.343 10.552 -5.033 1.00 0.00 C ATOM 329 NZ LYS A 25 4.821 11.012 -6.350 1.00 0.00 N ATOM 0 H LYS A 25 4.952 13.907 -0.126 1.00 0.00 H new ATOM 0 HA LYS A 25 4.035 11.584 -1.352 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.814 13.320 -2.075 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.946 12.405 -1.099 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.283 11.448 -3.180 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.105 10.345 -2.497 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.292 11.775 -3.614 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.583 12.607 -4.458 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.367 10.197 -5.152 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.751 9.706 -4.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.861 10.228 -7.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.836 11.327 -6.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.401 11.803 -6.696 1.00 0.00 H new ATOM 343 N SER A 26 6.135 11.037 1.138 1.00 0.00 N ATOM 344 CA SER A 26 6.634 10.011 2.046 1.00 0.00 C ATOM 345 C SER A 26 5.491 9.391 2.844 1.00 0.00 C ATOM 346 O SER A 26 5.458 8.181 3.064 1.00 0.00 O ATOM 347 CB SER A 26 7.673 10.604 2.999 1.00 0.00 C ATOM 348 OG SER A 26 7.113 11.646 3.780 1.00 0.00 O ATOM 0 H SER A 26 6.457 11.981 1.351 1.00 0.00 H new ATOM 0 HA SER A 26 7.104 9.230 1.449 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.059 9.822 3.653 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.518 10.988 2.428 1.00 0.00 H new ATOM 0 HG SER A 26 7.797 12.007 4.382 1.00 0.00 H new ATOM 354 N GLY A 27 4.554 10.230 3.275 1.00 0.00 N ATOM 355 CA GLY A 27 3.422 9.747 4.044 1.00 0.00 C ATOM 356 C GLY A 27 2.768 8.534 3.413 1.00 0.00 C ATOM 357 O GLY A 27 2.370 7.600 4.111 1.00 0.00 O ATOM 0 H GLY A 27 4.559 11.236 3.105 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.752 9.495 5.052 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.685 10.544 4.140 1.00 0.00 H new ATOM 361 N LEU A 28 2.654 8.546 2.089 1.00 0.00 N ATOM 362 CA LEU A 28 2.041 7.439 1.364 1.00 0.00 C ATOM 363 C LEU A 28 3.072 6.361 1.043 1.00 0.00 C ATOM 364 O LEU A 28 2.855 5.180 1.313 1.00 0.00 O ATOM 365 CB LEU A 28 1.397 7.944 0.072 1.00 0.00 C ATOM 366 CG LEU A 28 1.079 6.881 -0.980 1.00 0.00 C ATOM 367 CD1 LEU A 28 0.007 5.931 -0.471 1.00 0.00 C ATOM 368 CD2 LEU A 28 0.641 7.534 -2.283 1.00 0.00 C ATOM 0 H LEU A 28 2.978 9.310 1.496 1.00 0.00 H new ATOM 0 HA LEU A 28 1.271 7.002 2.000 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.472 8.461 0.329 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.061 8.683 -0.376 1.00 0.00 H new ATOM 0 HG LEU A 28 1.984 6.305 -1.172 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.206 5.181 -1.233 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.359 5.438 0.435 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.901 6.492 -0.250 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.419 6.762 -3.020 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.251 8.135 -2.107 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.441 8.173 -2.657 1.00 0.00 H new ATOM 380 N HIS A 29 4.196 6.777 0.468 1.00 0.00 N ATOM 381 CA HIS A 29 5.263 5.848 0.113 1.00 0.00 C ATOM 382 C HIS A 29 5.486 4.827 1.225 1.00 0.00 C ATOM 383 O HIS A 29 5.573 3.626 0.969 1.00 0.00 O ATOM 384 CB HIS A 29 6.560 6.608 -0.164 1.00 0.00 C ATOM 385 CG HIS A 29 6.669 7.112 -1.571 1.00 0.00 C ATOM 386 ND1 HIS A 29 7.876 7.372 -2.185 1.00 0.00 N ATOM 387 CD2 HIS A 29 5.713 7.403 -2.484 1.00 0.00 C ATOM 388 CE1 HIS A 29 7.657 7.802 -3.415 1.00 0.00 C ATOM 389 NE2 HIS A 29 6.353 7.830 -3.621 1.00 0.00 N ATOM 0 H HIS A 29 4.391 7.751 0.238 1.00 0.00 H new ATOM 0 HA HIS A 29 4.963 5.317 -0.790 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.631 7.452 0.522 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.407 5.954 0.046 1.00 0.00 H new ATOM 0 HD1 HIS A 29 8.794 7.251 -1.757 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.646 7.316 -2.344 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.416 8.083 -4.130 1.00 0.00 H new ATOM 397 N ILE A 30 5.577 5.313 2.458 1.00 0.00 N ATOM 398 CA ILE A 30 5.790 4.443 3.608 1.00 0.00 C ATOM 399 C ILE A 30 4.587 3.535 3.840 1.00 0.00 C ATOM 400 O ILE A 30 4.739 2.358 4.169 1.00 0.00 O ATOM 401 CB ILE A 30 6.059 5.257 4.888 1.00 0.00 C ATOM 402 CG1 ILE A 30 7.298 6.137 4.708 1.00 0.00 C ATOM 403 CG2 ILE A 30 6.231 4.328 6.080 1.00 0.00 C ATOM 404 CD1 ILE A 30 7.298 7.367 5.588 1.00 0.00 C ATOM 0 H ILE A 30 5.507 6.305 2.686 1.00 0.00 H new ATOM 0 HA ILE A 30 6.665 3.833 3.385 1.00 0.00 H new ATOM 0 HB ILE A 30 5.202 5.903 5.077 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.188 5.546 4.924 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.366 6.446 3.665 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.420 4.918 6.977 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.323 3.740 6.217 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.073 3.659 5.901 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.205 7.943 5.408 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.427 7.980 5.357 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.262 7.065 6.635 1.00 0.00 H new ATOM 416 N HIS A 31 3.392 4.089 3.665 1.00 0.00 N ATOM 417 CA HIS A 31 2.162 3.328 3.853 1.00 0.00 C ATOM 418 C HIS A 31 2.071 2.185 2.846 1.00 0.00 C ATOM 419 O HIS A 31 1.912 1.025 3.225 1.00 0.00 O ATOM 420 CB HIS A 31 0.945 4.243 3.713 1.00 0.00 C ATOM 421 CG HIS A 31 -0.313 3.516 3.349 1.00 0.00 C ATOM 422 ND1 HIS A 31 -1.108 2.877 4.276 1.00 0.00 N ATOM 423 CD2 HIS A 31 -0.913 3.331 2.149 1.00 0.00 C ATOM 424 CE1 HIS A 31 -2.142 2.328 3.662 1.00 0.00 C ATOM 425 NE2 HIS A 31 -2.047 2.589 2.371 1.00 0.00 N ATOM 0 H HIS A 31 3.249 5.062 3.393 1.00 0.00 H new ATOM 0 HA HIS A 31 2.176 2.905 4.857 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.789 4.773 4.653 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.153 4.996 2.953 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.927 2.834 5.279 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.565 3.699 1.195 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.931 1.762 4.136 1.00 0.00 H new ATOM 433 N GLN A 32 2.172 2.522 1.565 1.00 0.00 N ATOM 434 CA GLN A 32 2.100 1.523 0.505 1.00 0.00 C ATOM 435 C GLN A 32 2.818 0.241 0.915 1.00 0.00 C ATOM 436 O GLN A 32 2.286 -0.857 0.756 1.00 0.00 O ATOM 437 CB GLN A 32 2.710 2.073 -0.786 1.00 0.00 C ATOM 438 CG GLN A 32 1.933 3.237 -1.378 1.00 0.00 C ATOM 439 CD GLN A 32 2.211 3.434 -2.855 1.00 0.00 C ATOM 440 OE1 GLN A 32 2.787 4.443 -3.261 1.00 0.00 O ATOM 441 NE2 GLN A 32 1.802 2.467 -3.668 1.00 0.00 N ATOM 0 H GLN A 32 2.304 3.478 1.236 1.00 0.00 H new ATOM 0 HA GLN A 32 1.050 1.290 0.331 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.733 2.393 -0.587 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.765 1.271 -1.523 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.866 3.068 -1.233 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.187 4.150 -0.840 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.328 1.648 -3.288 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.962 2.544 -4.673 1.00 0.00 H new ATOM 450 N GLN A 33 4.029 0.390 1.442 1.00 0.00 N ATOM 451 CA GLN A 33 4.820 -0.756 1.874 1.00 0.00 C ATOM 452 C GLN A 33 3.951 -1.773 2.606 1.00 0.00 C ATOM 453 O GLN A 33 3.991 -2.967 2.310 1.00 0.00 O ATOM 454 CB GLN A 33 5.965 -0.300 2.780 1.00 0.00 C ATOM 455 CG GLN A 33 6.974 0.596 2.080 1.00 0.00 C ATOM 456 CD GLN A 33 8.084 -0.187 1.409 1.00 0.00 C ATOM 457 OE1 GLN A 33 8.298 -0.073 0.201 1.00 0.00 O ATOM 458 NE2 GLN A 33 8.799 -0.990 2.189 1.00 0.00 N ATOM 0 H GLN A 33 4.484 1.293 1.580 1.00 0.00 H new ATOM 0 HA GLN A 33 5.236 -1.233 0.987 1.00 0.00 H new ATOM 0 HB2 GLN A 33 5.550 0.233 3.636 1.00 0.00 H new ATOM 0 HB3 GLN A 33 6.480 -1.178 3.170 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.460 1.202 1.334 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.408 1.284 2.806 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.588 -1.054 3.185 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.559 -1.542 1.792 1.00 0.00 H new ATOM 467 N SER A 34 3.165 -1.291 3.564 1.00 0.00 N ATOM 468 CA SER A 34 2.288 -2.159 4.342 1.00 0.00 C ATOM 469 C SER A 34 1.739 -3.291 3.479 1.00 0.00 C ATOM 470 O SER A 34 1.635 -4.434 3.926 1.00 0.00 O ATOM 471 CB SER A 34 1.134 -1.351 4.938 1.00 0.00 C ATOM 472 OG SER A 34 1.580 -0.538 6.010 1.00 0.00 O ATOM 0 H SER A 34 3.118 -0.305 3.820 1.00 0.00 H new ATOM 0 HA SER A 34 2.874 -2.594 5.152 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.687 -0.726 4.165 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.356 -2.028 5.290 1.00 0.00 H new ATOM 0 HG SER A 34 0.824 -0.031 6.372 1.00 0.00 H new ATOM 478 N HIS A 35 1.389 -2.965 2.239 1.00 0.00 N ATOM 479 CA HIS A 35 0.850 -3.953 1.311 1.00 0.00 C ATOM 480 C HIS A 35 1.973 -4.761 0.666 1.00 0.00 C ATOM 481 O HIS A 35 2.023 -4.908 -0.555 1.00 0.00 O ATOM 482 CB HIS A 35 0.014 -3.267 0.231 1.00 0.00 C ATOM 483 CG HIS A 35 -0.902 -2.209 0.764 1.00 0.00 C ATOM 484 ND1 HIS A 35 -1.949 -2.481 1.620 1.00 0.00 N ATOM 485 CD2 HIS A 35 -0.922 -0.871 0.560 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.575 -1.356 1.917 1.00 0.00 C ATOM 487 NE2 HIS A 35 -1.971 -0.364 1.288 1.00 0.00 N ATOM 0 H HIS A 35 1.469 -2.024 1.853 1.00 0.00 H new ATOM 0 HA HIS A 35 0.212 -4.635 1.874 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.682 -2.820 -0.505 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.578 -4.019 -0.291 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.201 -3.406 1.969 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.240 -0.307 -0.060 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.435 -1.263 2.564 1.00 0.00 H new