USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=9 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 110:sc= -0.357 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -0.245 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.429 K(o=-0.63,f=-4.3) USER MOD Set 1.4: A 35 HIS : no HD1:sc= 0.402 K(o=-0.63,f=-5) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= 0.0456 USER MOD Set 2.2: A 25 LYS NZ :NH3+ -161:sc= -0.0909 (180deg=-1.63!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -54:sc= 0.029 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 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -0.156 X(o=-0.16,f=-0.0058) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -3.867 15.191 -3.113 1.00 0.00 N ATOM 125 CA PRO A 12 -3.212 14.832 -4.374 1.00 0.00 C ATOM 126 C PRO A 12 -2.770 13.372 -4.403 1.00 0.00 C ATOM 127 O PRO A 12 -2.856 12.708 -5.436 1.00 0.00 O ATOM 128 CB PRO A 12 -1.995 15.759 -4.418 1.00 0.00 C ATOM 129 CG PRO A 12 -1.710 16.078 -2.990 1.00 0.00 C ATOM 130 CD PRO A 12 -3.045 16.099 -2.297 1.00 0.00 C ATOM 0 HA PRO A 12 -3.882 14.944 -5.227 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.143 15.272 -4.892 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.206 16.662 -4.991 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.052 15.331 -2.547 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.207 17.041 -2.898 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.968 15.754 -1.266 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.466 17.104 -2.266 1.00 0.00 H new ATOM 138 N TYR A 13 -2.299 12.879 -3.263 1.00 0.00 N ATOM 139 CA TYR A 13 -1.842 11.498 -3.159 1.00 0.00 C ATOM 140 C TYR A 13 -2.946 10.599 -2.611 1.00 0.00 C ATOM 141 O TYR A 13 -3.797 11.041 -1.839 1.00 0.00 O ATOM 142 CB TYR A 13 -0.607 11.414 -2.260 1.00 0.00 C ATOM 143 CG TYR A 13 0.464 12.423 -2.607 1.00 0.00 C ATOM 144 CD1 TYR A 13 1.299 12.231 -3.701 1.00 0.00 C ATOM 145 CD2 TYR A 13 0.643 13.567 -1.840 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.279 13.149 -4.022 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.620 14.492 -2.153 1.00 0.00 C ATOM 148 CZ TYR A 13 2.436 14.279 -3.245 1.00 0.00 C ATOM 149 OH TYR A 13 3.411 15.197 -3.560 1.00 0.00 O ATOM 0 H TYR A 13 -2.224 13.415 -2.398 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.580 11.152 -4.159 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.911 11.562 -1.224 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.186 10.411 -2.329 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.179 11.348 -4.311 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.007 13.736 -0.984 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.919 12.984 -4.876 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.744 15.377 -1.546 1.00 0.00 H new ATOM 0 HH TYR A 13 3.387 15.934 -2.914 1.00 0.00 H new ATOM 159 N LYS A 14 -2.925 9.334 -3.016 1.00 0.00 N ATOM 160 CA LYS A 14 -3.922 8.370 -2.566 1.00 0.00 C ATOM 161 C LYS A 14 -3.482 6.944 -2.884 1.00 0.00 C ATOM 162 O LYS A 14 -2.873 6.688 -3.923 1.00 0.00 O ATOM 163 CB LYS A 14 -5.273 8.656 -3.225 1.00 0.00 C ATOM 164 CG LYS A 14 -6.445 7.990 -2.525 1.00 0.00 C ATOM 165 CD LYS A 14 -7.563 7.660 -3.500 1.00 0.00 C ATOM 166 CE LYS A 14 -8.428 6.518 -2.991 1.00 0.00 C ATOM 167 NZ LYS A 14 -9.764 6.498 -3.647 1.00 0.00 N ATOM 0 H LYS A 14 -2.228 8.952 -3.655 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.024 8.469 -1.485 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.437 9.733 -3.245 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.241 8.319 -4.261 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.106 7.077 -2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.825 8.648 -1.744 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.181 8.543 -3.658 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.137 7.392 -4.467 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.921 5.570 -3.172 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.555 6.611 -1.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.323 5.705 -3.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.259 7.392 -3.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.645 6.383 -4.674 1.00 0.00 H new ATOM 181 N CYS A 15 -3.795 6.018 -1.984 1.00 0.00 N ATOM 182 CA CYS A 15 -3.433 4.618 -2.168 1.00 0.00 C ATOM 183 C CYS A 15 -4.441 3.910 -3.069 1.00 0.00 C ATOM 184 O CYS A 15 -5.581 3.668 -2.673 1.00 0.00 O ATOM 185 CB CYS A 15 -3.355 3.908 -0.815 1.00 0.00 C ATOM 186 SG CYS A 15 -3.142 2.103 -0.935 1.00 0.00 S ATOM 0 H CYS A 15 -4.299 6.212 -1.119 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.455 4.581 -2.647 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.524 4.324 -0.245 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.264 4.119 -0.253 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.946 1.780 -0.542 1.00 0.00 H new ATOM 191 N SER A 16 -4.012 3.580 -4.283 1.00 0.00 N ATOM 192 CA SER A 16 -4.877 2.903 -5.242 1.00 0.00 C ATOM 193 C SER A 16 -4.927 1.404 -4.964 1.00 0.00 C ATOM 194 O SER A 16 -4.878 0.589 -5.885 1.00 0.00 O ATOM 195 CB SER A 16 -4.385 3.153 -6.669 1.00 0.00 C ATOM 196 OG SER A 16 -5.412 2.902 -7.613 1.00 0.00 O ATOM 0 H SER A 16 -3.070 3.771 -4.626 1.00 0.00 H new ATOM 0 HA SER A 16 -5.883 3.308 -5.136 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.043 4.184 -6.764 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.529 2.512 -6.879 1.00 0.00 H new ATOM 0 HG SER A 16 -5.767 1.998 -7.478 1.00 0.00 H new ATOM 202 N ASP A 17 -5.024 1.048 -3.688 1.00 0.00 N ATOM 203 CA ASP A 17 -5.082 -0.352 -3.286 1.00 0.00 C ATOM 204 C ASP A 17 -6.213 -0.586 -2.290 1.00 0.00 C ATOM 205 O ASP A 17 -7.053 -1.465 -2.482 1.00 0.00 O ATOM 206 CB ASP A 17 -3.749 -0.786 -2.675 1.00 0.00 C ATOM 207 CG ASP A 17 -3.568 -2.291 -2.687 1.00 0.00 C ATOM 208 OD1 ASP A 17 -4.117 -2.947 -3.596 1.00 0.00 O ATOM 209 OD2 ASP A 17 -2.878 -2.813 -1.786 1.00 0.00 O ATOM 0 H ASP A 17 -5.064 1.711 -2.914 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.277 -0.951 -4.176 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.932 -0.321 -3.226 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.688 -0.424 -1.649 1.00 0.00 H new ATOM 214 N CYS A 18 -6.228 0.207 -1.223 1.00 0.00 N ATOM 215 CA CYS A 18 -7.254 0.086 -0.194 1.00 0.00 C ATOM 216 C CYS A 18 -8.155 1.318 -0.178 1.00 0.00 C ATOM 217 O CYS A 18 -9.379 1.204 -0.130 1.00 0.00 O ATOM 218 CB CYS A 18 -6.608 -0.105 1.179 1.00 0.00 C ATOM 219 SG CYS A 18 -5.634 1.325 1.749 1.00 0.00 S ATOM 0 H CYS A 18 -5.541 0.940 -1.049 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.865 -0.787 -0.425 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.389 -0.313 1.910 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.961 -0.981 1.145 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.764 1.648 0.839 1.00 0.00 H new ATOM 224 N GLY A 19 -7.539 2.495 -0.219 1.00 0.00 N ATOM 225 CA GLY A 19 -8.300 3.731 -0.208 1.00 0.00 C ATOM 226 C GLY A 19 -7.873 4.666 0.906 1.00 0.00 C ATOM 227 O GLY A 19 -8.675 5.025 1.768 1.00 0.00 O ATOM 0 H GLY A 19 -6.527 2.615 -0.260 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.181 4.236 -1.167 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.360 3.500 -0.098 1.00 0.00 H new ATOM 231 N LYS A 20 -6.604 5.059 0.892 1.00 0.00 N ATOM 232 CA LYS A 20 -6.069 5.957 1.909 1.00 0.00 C ATOM 233 C LYS A 20 -5.388 7.162 1.268 1.00 0.00 C ATOM 234 O LYS A 20 -4.437 7.014 0.502 1.00 0.00 O ATOM 235 CB LYS A 20 -5.075 5.213 2.804 1.00 0.00 C ATOM 236 CG LYS A 20 -4.980 5.781 4.210 1.00 0.00 C ATOM 237 CD LYS A 20 -4.135 4.897 5.112 1.00 0.00 C ATOM 238 CE LYS A 20 -4.422 5.165 6.582 1.00 0.00 C ATOM 239 NZ LYS A 20 -3.385 4.567 7.467 1.00 0.00 N ATOM 0 H LYS A 20 -5.926 4.770 0.187 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.901 6.313 2.517 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.367 4.164 2.864 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.089 5.244 2.341 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.548 6.781 4.171 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.980 5.882 4.631 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.334 3.849 4.886 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.079 5.072 4.909 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.469 6.241 6.753 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.399 4.758 6.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.616 4.772 8.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.357 3.537 7.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.456 4.974 7.237 1.00 0.00 H new ATOM 253 N ALA A 21 -5.882 8.354 1.587 1.00 0.00 N ATOM 254 CA ALA A 21 -5.319 9.584 1.044 1.00 0.00 C ATOM 255 C ALA A 21 -4.254 10.157 1.973 1.00 0.00 C ATOM 256 O ALA A 21 -4.307 9.964 3.188 1.00 0.00 O ATOM 257 CB ALA A 21 -6.419 10.608 0.805 1.00 0.00 C ATOM 0 H ALA A 21 -6.671 8.494 2.219 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.845 9.347 0.092 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.984 11.521 0.399 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.143 10.205 0.097 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.919 10.832 1.747 1.00 0.00 H new ATOM 263 N PHE A 22 -3.287 10.861 1.394 1.00 0.00 N ATOM 264 CA PHE A 22 -2.208 11.460 2.170 1.00 0.00 C ATOM 265 C PHE A 22 -1.925 12.884 1.699 1.00 0.00 C ATOM 266 O PHE A 22 -2.476 13.340 0.698 1.00 0.00 O ATOM 267 CB PHE A 22 -0.939 10.612 2.059 1.00 0.00 C ATOM 268 CG PHE A 22 -1.128 9.189 2.499 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.853 8.300 1.722 1.00 0.00 C ATOM 270 CD2 PHE A 22 -0.581 8.740 3.690 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.029 6.989 2.124 1.00 0.00 C ATOM 272 CE2 PHE A 22 -0.753 7.430 4.097 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.479 6.554 3.313 1.00 0.00 C ATOM 0 H PHE A 22 -3.229 11.031 0.390 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.522 11.497 3.213 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.595 10.621 1.025 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.153 11.068 2.661 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.286 8.635 0.791 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.014 9.421 4.307 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.596 6.306 1.509 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.320 7.092 5.027 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.616 5.531 3.630 1.00 0.00 H new ATOM 283 N THR A 23 -1.061 13.582 2.430 1.00 0.00 N ATOM 284 CA THR A 23 -0.705 14.953 2.090 1.00 0.00 C ATOM 285 C THR A 23 0.739 15.044 1.610 1.00 0.00 C ATOM 286 O THR A 23 1.060 15.836 0.724 1.00 0.00 O ATOM 287 CB THR A 23 -0.895 15.898 3.292 1.00 0.00 C ATOM 288 OG1 THR A 23 -2.268 15.901 3.701 1.00 0.00 O ATOM 289 CG2 THR A 23 -0.462 17.313 2.942 1.00 0.00 C ATOM 0 H THR A 23 -0.595 13.219 3.262 1.00 0.00 H new ATOM 0 HA THR A 23 -1.372 15.262 1.285 1.00 0.00 H new ATOM 0 HB THR A 23 -0.273 15.537 4.111 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.380 16.503 4.466 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.605 17.962 3.806 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.591 17.312 2.660 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.061 17.681 2.109 1.00 0.00 H new ATOM 297 N ARG A 24 1.606 14.228 2.201 1.00 0.00 N ATOM 298 CA ARG A 24 3.017 14.217 1.833 1.00 0.00 C ATOM 299 C ARG A 24 3.360 12.965 1.031 1.00 0.00 C ATOM 300 O ARG A 24 2.862 11.876 1.317 1.00 0.00 O ATOM 301 CB ARG A 24 3.893 14.290 3.085 1.00 0.00 C ATOM 302 CG ARG A 24 3.271 13.626 4.303 1.00 0.00 C ATOM 303 CD ARG A 24 4.214 13.654 5.495 1.00 0.00 C ATOM 304 NE ARG A 24 5.391 12.816 5.282 1.00 0.00 N ATOM 305 CZ ARG A 24 6.158 12.361 6.267 1.00 0.00 C ATOM 306 NH1 ARG A 24 5.872 12.661 7.526 1.00 0.00 N ATOM 307 NH2 ARG A 24 7.213 11.604 5.993 1.00 0.00 N ATOM 0 H ARG A 24 1.356 13.566 2.936 1.00 0.00 H new ATOM 0 HA ARG A 24 3.211 15.091 1.211 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.853 13.818 2.875 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.096 15.336 3.316 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.342 14.134 4.561 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.014 12.594 4.065 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.529 14.680 5.684 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.684 13.315 6.385 1.00 0.00 H new ATOM 0 HE ARG A 24 5.638 12.566 4.324 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.062 13.242 7.740 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.462 12.311 8.280 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.436 11.371 5.025 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.801 11.255 6.750 1.00 0.00 H new ATOM 321 N LYS A 25 4.213 13.129 0.026 1.00 0.00 N ATOM 322 CA LYS A 25 4.625 12.013 -0.818 1.00 0.00 C ATOM 323 C LYS A 25 5.074 10.827 0.030 1.00 0.00 C ATOM 324 O LYS A 25 4.591 9.708 -0.145 1.00 0.00 O ATOM 325 CB LYS A 25 5.758 12.444 -1.752 1.00 0.00 C ATOM 326 CG LYS A 25 6.295 11.317 -2.617 1.00 0.00 C ATOM 327 CD LYS A 25 5.383 11.039 -3.800 1.00 0.00 C ATOM 328 CE LYS A 25 5.769 11.876 -5.010 1.00 0.00 C ATOM 329 NZ LYS A 25 5.444 13.316 -4.815 1.00 0.00 N ATOM 0 H LYS A 25 4.633 14.024 -0.224 1.00 0.00 H new ATOM 0 HA LYS A 25 3.767 11.706 -1.416 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.401 13.247 -2.397 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.573 12.853 -1.156 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.291 11.576 -2.977 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.399 10.414 -2.016 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.432 9.981 -4.058 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.351 11.252 -3.523 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.837 11.767 -5.201 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.248 11.502 -5.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.413 13.793 -5.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.518 13.403 -4.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.173 13.759 -4.220 1.00 0.00 H new ATOM 343 N SER A 26 6.001 11.079 0.949 1.00 0.00 N ATOM 344 CA SER A 26 6.517 10.031 1.822 1.00 0.00 C ATOM 345 C SER A 26 5.396 9.421 2.658 1.00 0.00 C ATOM 346 O SER A 26 5.331 8.205 2.837 1.00 0.00 O ATOM 347 CB SER A 26 7.605 10.592 2.739 1.00 0.00 C ATOM 348 OG SER A 26 8.838 10.717 2.050 1.00 0.00 O ATOM 0 H SER A 26 6.410 12.000 1.108 1.00 0.00 H new ATOM 0 HA SER A 26 6.947 9.249 1.196 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.297 11.566 3.120 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.731 9.938 3.601 1.00 0.00 H new ATOM 0 HG SER A 26 9.517 11.079 2.657 1.00 0.00 H new ATOM 354 N GLY A 27 4.515 10.275 3.170 1.00 0.00 N ATOM 355 CA GLY A 27 3.409 9.803 3.982 1.00 0.00 C ATOM 356 C GLY A 27 2.732 8.584 3.386 1.00 0.00 C ATOM 357 O GLY A 27 2.345 7.664 4.108 1.00 0.00 O ATOM 0 H GLY A 27 4.548 11.286 3.037 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.773 9.561 4.981 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.677 10.603 4.094 1.00 0.00 H new ATOM 361 N LEU A 28 2.585 8.577 2.066 1.00 0.00 N ATOM 362 CA LEU A 28 1.948 7.463 1.373 1.00 0.00 C ATOM 363 C LEU A 28 2.962 6.370 1.051 1.00 0.00 C ATOM 364 O LEU A 28 2.768 5.205 1.401 1.00 0.00 O ATOM 365 CB LEU A 28 1.282 7.951 0.086 1.00 0.00 C ATOM 366 CG LEU A 28 1.049 6.893 -0.993 1.00 0.00 C ATOM 367 CD1 LEU A 28 -0.076 5.954 -0.586 1.00 0.00 C ATOM 368 CD2 LEU A 28 0.739 7.553 -2.329 1.00 0.00 C ATOM 0 H LEU A 28 2.898 9.330 1.454 1.00 0.00 H new ATOM 0 HA LEU A 28 1.188 7.045 2.032 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.321 8.395 0.344 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.896 8.745 -0.339 1.00 0.00 H new ATOM 0 HG LEU A 28 1.961 6.307 -1.103 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.227 5.208 -1.366 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.186 5.455 0.347 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.994 6.525 -0.447 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.576 6.785 -3.085 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.158 8.164 -2.233 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.577 8.183 -2.627 1.00 0.00 H new ATOM 380 N HIS A 29 4.046 6.754 0.384 1.00 0.00 N ATOM 381 CA HIS A 29 5.093 5.807 0.017 1.00 0.00 C ATOM 382 C HIS A 29 5.314 4.784 1.128 1.00 0.00 C ATOM 383 O HIS A 29 5.431 3.586 0.868 1.00 0.00 O ATOM 384 CB HIS A 29 6.398 6.546 -0.279 1.00 0.00 C ATOM 385 CG HIS A 29 7.263 5.855 -1.288 1.00 0.00 C ATOM 386 ND1 HIS A 29 8.626 5.712 -1.139 1.00 0.00 N ATOM 387 CD2 HIS A 29 6.950 5.264 -2.465 1.00 0.00 C ATOM 388 CE1 HIS A 29 9.115 5.064 -2.181 1.00 0.00 C ATOM 389 NE2 HIS A 29 8.119 4.781 -3.000 1.00 0.00 N ATOM 0 H HIS A 29 4.222 7.714 0.087 1.00 0.00 H new ATOM 0 HA HIS A 29 4.772 5.279 -0.881 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.165 7.548 -0.638 1.00 0.00 H new ATOM 0 HB3 HIS A 29 6.958 6.662 0.649 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.965 5.187 -2.902 1.00 0.00 H new ATOM 0 HE1 HIS A 29 10.153 4.809 -2.336 1.00 0.00 H new ATOM 0 HE2 HIS A 29 8.204 4.284 -3.887 1.00 0.00 H new ATOM 397 N ILE A 30 5.372 5.265 2.365 1.00 0.00 N ATOM 398 CA ILE A 30 5.579 4.393 3.515 1.00 0.00 C ATOM 399 C ILE A 30 4.391 3.459 3.717 1.00 0.00 C ATOM 400 O ILE A 30 4.560 2.255 3.916 1.00 0.00 O ATOM 401 CB ILE A 30 5.804 5.205 4.804 1.00 0.00 C ATOM 402 CG1 ILE A 30 7.078 6.045 4.687 1.00 0.00 C ATOM 403 CG2 ILE A 30 5.884 4.277 6.007 1.00 0.00 C ATOM 404 CD1 ILE A 30 7.052 7.302 5.530 1.00 0.00 C ATOM 0 H ILE A 30 5.279 6.254 2.597 1.00 0.00 H new ATOM 0 HA ILE A 30 6.471 3.803 3.307 1.00 0.00 H new ATOM 0 HB ILE A 30 4.958 5.878 4.945 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.933 5.437 4.982 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.228 6.320 3.643 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.043 4.866 6.911 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.953 3.718 6.098 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.713 3.582 5.876 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.986 7.848 5.398 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.217 7.931 5.220 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.934 7.034 6.580 1.00 0.00 H new ATOM 416 N HIS A 31 3.187 4.020 3.662 1.00 0.00 N ATOM 417 CA HIS A 31 1.969 3.237 3.837 1.00 0.00 C ATOM 418 C HIS A 31 1.889 2.119 2.802 1.00 0.00 C ATOM 419 O HIS A 31 1.505 0.994 3.119 1.00 0.00 O ATOM 420 CB HIS A 31 0.738 4.137 3.729 1.00 0.00 C ATOM 421 CG HIS A 31 -0.507 3.405 3.335 1.00 0.00 C ATOM 422 ND1 HIS A 31 -1.233 2.628 4.213 1.00 0.00 N ATOM 423 CD2 HIS A 31 -1.156 3.335 2.149 1.00 0.00 C ATOM 424 CE1 HIS A 31 -2.273 2.110 3.584 1.00 0.00 C ATOM 425 NE2 HIS A 31 -2.250 2.525 2.330 1.00 0.00 N ATOM 0 H HIS A 31 3.029 5.014 3.498 1.00 0.00 H new ATOM 0 HA HIS A 31 1.995 2.788 4.830 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.572 4.629 4.688 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.935 4.922 2.998 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.003 2.477 5.195 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.867 3.825 1.231 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.015 1.458 4.021 1.00 0.00 H new ATOM 433 N GLN A 32 2.254 2.438 1.564 1.00 0.00 N ATOM 434 CA GLN A 32 2.222 1.461 0.483 1.00 0.00 C ATOM 435 C GLN A 32 2.961 0.187 0.878 1.00 0.00 C ATOM 436 O GLN A 32 2.479 -0.920 0.641 1.00 0.00 O ATOM 437 CB GLN A 32 2.840 2.051 -0.786 1.00 0.00 C ATOM 438 CG GLN A 32 2.127 3.296 -1.288 1.00 0.00 C ATOM 439 CD GLN A 32 2.216 3.452 -2.793 1.00 0.00 C ATOM 440 OE1 GLN A 32 3.286 3.726 -3.338 1.00 0.00 O ATOM 441 NE2 GLN A 32 1.090 3.279 -3.475 1.00 0.00 N ATOM 0 H GLN A 32 2.575 3.365 1.285 1.00 0.00 H new ATOM 0 HA GLN A 32 1.180 1.209 0.287 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.885 2.294 -0.592 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.829 1.295 -1.571 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.079 3.254 -0.992 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.558 4.175 -0.809 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.225 3.053 -2.983 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.090 3.372 -4.491 1.00 0.00 H new ATOM 450 N GLN A 33 4.134 0.352 1.481 1.00 0.00 N ATOM 451 CA GLN A 33 4.941 -0.785 1.908 1.00 0.00 C ATOM 452 C GLN A 33 4.102 -1.777 2.706 1.00 0.00 C ATOM 453 O GLN A 33 4.230 -2.990 2.538 1.00 0.00 O ATOM 454 CB GLN A 33 6.127 -0.309 2.748 1.00 0.00 C ATOM 455 CG GLN A 33 7.014 0.697 2.033 1.00 0.00 C ATOM 456 CD GLN A 33 8.011 1.360 2.962 1.00 0.00 C ATOM 457 OE1 GLN A 33 8.164 0.958 4.116 1.00 0.00 O ATOM 458 NE2 GLN A 33 8.697 2.382 2.464 1.00 0.00 N ATOM 0 H GLN A 33 4.547 1.262 1.685 1.00 0.00 H new ATOM 0 HA GLN A 33 5.316 -1.288 1.017 1.00 0.00 H new ATOM 0 HB2 GLN A 33 5.753 0.139 3.669 1.00 0.00 H new ATOM 0 HB3 GLN A 33 6.728 -1.172 3.035 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.551 0.195 1.229 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.390 1.462 1.571 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.539 2.682 1.502 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.382 2.867 3.043 1.00 0.00 H new ATOM 467 N SER A 34 3.245 -1.254 3.577 1.00 0.00 N ATOM 468 CA SER A 34 2.389 -2.094 4.406 1.00 0.00 C ATOM 469 C SER A 34 1.647 -3.120 3.554 1.00 0.00 C ATOM 470 O SER A 34 1.325 -4.214 4.019 1.00 0.00 O ATOM 471 CB SER A 34 1.386 -1.234 5.177 1.00 0.00 C ATOM 472 OG SER A 34 1.016 -1.851 6.398 1.00 0.00 O ATOM 0 H SER A 34 3.125 -0.252 3.727 1.00 0.00 H new ATOM 0 HA SER A 34 3.022 -2.626 5.117 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.821 -0.255 5.378 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.499 -1.069 4.566 1.00 0.00 H new ATOM 0 HG SER A 34 0.376 -1.280 6.872 1.00 0.00 H new ATOM 478 N HIS A 35 1.378 -2.758 2.304 1.00 0.00 N ATOM 479 CA HIS A 35 0.674 -3.647 1.385 1.00 0.00 C ATOM 480 C HIS A 35 1.639 -4.639 0.743 1.00 0.00 C ATOM 481 O HIS A 35 1.610 -4.854 -0.469 1.00 0.00 O ATOM 482 CB HIS A 35 -0.037 -2.835 0.302 1.00 0.00 C ATOM 483 CG HIS A 35 -1.122 -1.949 0.833 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.137 -2.406 1.645 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.344 -0.624 0.664 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.939 -1.402 1.952 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.479 -0.309 1.369 1.00 0.00 N ATOM 0 H HIS A 35 1.636 -1.856 1.904 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.068 -4.206 1.955 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.697 -2.223 -0.222 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.464 -3.519 -0.432 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.741 0.058 0.083 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.820 -1.464 2.573 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.899 0.618 1.433 1.00 0.00 H new