USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 177 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 -160:sc= -0.969 USER MOD Set 1.2: A 18 CYS SG : rot -107:sc= -0.479 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.99 K(o=-5.6,f=-6.5) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.12! X(o=-5.6!,f=-5.7) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc=-0.00696 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -156:sc= -0.653 (180deg=-1.38) USER MOD Single : A 27 GLN : amide:sc= -0.152 X(o=-0.15,f=-0.15) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0252 K(o=-0.025,f=-1.6!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 130 N TYR A 13 2.991 -6.828 0.571 1.00 0.00 N ATOM 131 CA TYR A 13 2.041 -6.045 1.353 1.00 0.00 C ATOM 132 C TYR A 13 2.765 -5.173 2.375 1.00 0.00 C ATOM 133 O TYR A 13 2.624 -5.366 3.582 1.00 0.00 O ATOM 134 CB TYR A 13 1.051 -6.968 2.064 1.00 0.00 C ATOM 135 CG TYR A 13 0.510 -8.071 1.183 1.00 0.00 C ATOM 136 CD1 TYR A 13 -0.087 -7.782 -0.038 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.598 -9.403 1.570 1.00 0.00 C ATOM 138 CE1 TYR A 13 -0.582 -8.787 -0.846 1.00 0.00 C ATOM 139 CE2 TYR A 13 0.107 -10.414 0.767 1.00 0.00 C ATOM 140 CZ TYR A 13 -0.483 -10.101 -0.439 1.00 0.00 C ATOM 141 OH TYR A 13 -0.974 -11.105 -1.243 1.00 0.00 O ATOM 0 HA TYR A 13 1.495 -5.395 0.669 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.541 -7.414 2.930 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.218 -6.373 2.439 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.165 -6.754 -0.361 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.058 -9.652 2.515 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.044 -8.545 -1.792 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.185 -11.444 1.082 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.825 -11.972 -0.812 1.00 0.00 H new ATOM 151 N GLU A 14 3.540 -4.212 1.880 1.00 0.00 N ATOM 152 CA GLU A 14 4.286 -3.310 2.750 1.00 0.00 C ATOM 153 C GLU A 14 3.780 -1.877 2.610 1.00 0.00 C ATOM 154 O GLU A 14 3.682 -1.347 1.503 1.00 0.00 O ATOM 155 CB GLU A 14 5.779 -3.370 2.422 1.00 0.00 C ATOM 156 CG GLU A 14 6.641 -2.534 3.354 1.00 0.00 C ATOM 157 CD GLU A 14 6.811 -1.108 2.868 1.00 0.00 C ATOM 158 OE1 GLU A 14 5.972 -0.651 2.064 1.00 0.00 O ATOM 159 OE2 GLU A 14 7.784 -0.449 3.291 1.00 0.00 O ATOM 0 H GLU A 14 3.667 -4.039 0.883 1.00 0.00 H new ATOM 0 HA GLU A 14 4.134 -3.631 3.781 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.111 -4.407 2.467 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.931 -3.030 1.398 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.192 -2.524 4.347 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.621 -3.000 3.452 1.00 0.00 H new ATOM 166 N CYS A 15 3.459 -1.257 3.740 1.00 0.00 N ATOM 167 CA CYS A 15 2.962 0.114 3.746 1.00 0.00 C ATOM 168 C CYS A 15 4.078 1.099 3.410 1.00 0.00 C ATOM 169 O CYS A 15 5.117 1.125 4.071 1.00 0.00 O ATOM 170 CB CYS A 15 2.359 0.454 5.110 1.00 0.00 C ATOM 171 SG CYS A 15 1.590 2.104 5.192 1.00 0.00 S ATOM 0 H CYS A 15 3.534 -1.682 4.664 1.00 0.00 H new ATOM 0 HA CYS A 15 2.188 0.197 2.983 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.610 -0.297 5.362 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.141 0.391 5.867 1.00 0.00 H new ATOM 0 HG CYS A 15 1.487 2.474 6.434 1.00 0.00 H new ATOM 176 N CYS A 16 3.856 1.908 2.380 1.00 0.00 N ATOM 177 CA CYS A 16 4.842 2.895 1.956 1.00 0.00 C ATOM 178 C CYS A 16 4.527 4.266 2.546 1.00 0.00 C ATOM 179 O CYS A 16 4.948 5.293 2.013 1.00 0.00 O ATOM 180 CB CYS A 16 4.883 2.981 0.429 1.00 0.00 C ATOM 181 SG CYS A 16 6.449 3.632 -0.237 1.00 0.00 S ATOM 0 H CYS A 16 3.002 1.900 1.823 1.00 0.00 H new ATOM 0 HA CYS A 16 5.819 2.578 2.322 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.709 1.988 0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.064 3.615 0.089 1.00 0.00 H new ATOM 0 HG CYS A 16 6.388 3.665 -1.535 1.00 0.00 H new ATOM 186 N GLU A 17 3.784 4.274 3.648 1.00 0.00 N ATOM 187 CA GLU A 17 3.413 5.520 4.309 1.00 0.00 C ATOM 188 C GLU A 17 4.124 5.655 5.653 1.00 0.00 C ATOM 189 O GLU A 17 4.547 6.746 6.037 1.00 0.00 O ATOM 190 CB GLU A 17 1.897 5.583 4.513 1.00 0.00 C ATOM 191 CG GLU A 17 1.104 5.468 3.222 1.00 0.00 C ATOM 192 CD GLU A 17 0.994 6.789 2.486 1.00 0.00 C ATOM 193 OE1 GLU A 17 0.078 7.574 2.810 1.00 0.00 O ATOM 194 OE2 GLU A 17 1.824 7.039 1.587 1.00 0.00 O ATOM 0 H GLU A 17 3.427 3.433 4.102 1.00 0.00 H new ATOM 0 HA GLU A 17 3.721 6.347 3.669 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.596 4.781 5.187 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.643 6.523 5.003 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.579 4.733 2.572 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.104 5.097 3.446 1.00 0.00 H new ATOM 201 N CYS A 18 4.251 4.540 6.364 1.00 0.00 N ATOM 202 CA CYS A 18 4.909 4.532 7.664 1.00 0.00 C ATOM 203 C CYS A 18 6.014 3.481 7.709 1.00 0.00 C ATOM 204 O CYS A 18 7.119 3.746 8.180 1.00 0.00 O ATOM 205 CB CYS A 18 3.890 4.264 8.773 1.00 0.00 C ATOM 206 SG CYS A 18 3.218 2.570 8.772 1.00 0.00 S ATOM 0 H CYS A 18 3.906 3.629 6.061 1.00 0.00 H new ATOM 0 HA CYS A 18 5.358 5.513 7.821 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.360 4.457 9.738 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.066 4.970 8.673 1.00 0.00 H new ATOM 0 HG CYS A 18 1.990 2.591 8.346 1.00 0.00 H new ATOM 211 N GLY A 19 5.707 2.286 7.213 1.00 0.00 N ATOM 212 CA GLY A 19 6.684 1.213 7.205 1.00 0.00 C ATOM 213 C GLY A 19 6.232 0.011 8.011 1.00 0.00 C ATOM 214 O GLY A 19 6.849 -0.339 9.017 1.00 0.00 O ATOM 0 H GLY A 19 4.799 2.042 6.817 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.874 0.906 6.176 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.628 1.582 7.607 1.00 0.00 H new ATOM 218 N LYS A 20 5.151 -0.622 7.569 1.00 0.00 N ATOM 219 CA LYS A 20 4.615 -1.791 8.255 1.00 0.00 C ATOM 220 C LYS A 20 4.229 -2.879 7.258 1.00 0.00 C ATOM 221 O LYS A 20 3.391 -2.663 6.382 1.00 0.00 O ATOM 222 CB LYS A 20 3.397 -1.401 9.096 1.00 0.00 C ATOM 223 CG LYS A 20 3.755 -0.861 10.470 1.00 0.00 C ATOM 224 CD LYS A 20 2.518 -0.419 11.235 1.00 0.00 C ATOM 225 CE LYS A 20 2.809 -0.253 12.718 1.00 0.00 C ATOM 226 NZ LYS A 20 1.744 0.525 13.409 1.00 0.00 N ATOM 0 H LYS A 20 4.629 -0.345 6.738 1.00 0.00 H new ATOM 0 HA LYS A 20 5.392 -2.183 8.911 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.820 -0.649 8.558 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.753 -2.272 9.214 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.280 -1.629 11.038 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.439 -0.019 10.364 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.154 0.524 10.827 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.723 -1.153 11.099 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.900 -1.235 13.182 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.767 0.250 12.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.980 0.616 14.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.674 1.471 12.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.834 0.032 13.309 1.00 0.00 H new ATOM 240 N VAL A 21 4.846 -4.048 7.396 1.00 0.00 N ATOM 241 CA VAL A 21 4.565 -5.170 6.508 1.00 0.00 C ATOM 242 C VAL A 21 3.386 -5.992 7.017 1.00 0.00 C ATOM 243 O VAL A 21 3.077 -5.982 8.209 1.00 0.00 O ATOM 244 CB VAL A 21 5.792 -6.090 6.361 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.589 -7.073 5.218 1.00 0.00 C ATOM 246 CG2 VAL A 21 7.053 -5.265 6.148 1.00 0.00 C ATOM 0 H VAL A 21 5.544 -4.243 8.114 1.00 0.00 H new ATOM 0 HA VAL A 21 4.317 -4.748 5.534 1.00 0.00 H new ATOM 0 HB VAL A 21 5.909 -6.661 7.282 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.466 -7.714 5.130 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.710 -7.686 5.417 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.446 -6.524 4.287 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.910 -5.930 6.046 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.948 -4.667 5.243 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.205 -4.606 7.003 1.00 0.00 H new ATOM 256 N PHE A 22 2.731 -6.704 6.106 1.00 0.00 N ATOM 257 CA PHE A 22 1.585 -7.532 6.462 1.00 0.00 C ATOM 258 C PHE A 22 1.697 -8.917 5.831 1.00 0.00 C ATOM 259 O PHE A 22 2.638 -9.198 5.088 1.00 0.00 O ATOM 260 CB PHE A 22 0.285 -6.860 6.016 1.00 0.00 C ATOM 261 CG PHE A 22 -0.074 -5.650 6.830 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.432 -4.402 6.501 1.00 0.00 C ATOM 263 CD2 PHE A 22 -0.918 -5.760 7.923 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.103 -3.288 7.249 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.251 -4.648 8.675 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.740 -3.410 8.337 1.00 0.00 C ATOM 0 H PHE A 22 2.974 -6.724 5.116 1.00 0.00 H new ATOM 0 HA PHE A 22 1.574 -7.646 7.546 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.376 -6.570 4.969 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.528 -7.583 6.077 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.090 -4.299 5.651 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.321 -6.726 8.191 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.505 -2.321 6.983 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.910 -4.747 9.525 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.999 -2.540 8.922 1.00 0.00 H new ATOM 276 N SER A 23 0.731 -9.778 6.133 1.00 0.00 N ATOM 277 CA SER A 23 0.723 -11.135 5.599 1.00 0.00 C ATOM 278 C SER A 23 -0.307 -11.274 4.483 1.00 0.00 C ATOM 279 O SER A 23 -0.316 -12.264 3.751 1.00 0.00 O ATOM 280 CB SER A 23 0.424 -12.142 6.712 1.00 0.00 C ATOM 281 OG SER A 23 -0.936 -12.077 7.106 1.00 0.00 O ATOM 0 H SER A 23 -0.056 -9.560 6.744 1.00 0.00 H new ATOM 0 HA SER A 23 1.710 -11.342 5.186 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.659 -13.149 6.368 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.065 -11.941 7.571 1.00 0.00 H new ATOM 0 HG SER A 23 -1.102 -12.731 7.817 1.00 0.00 H new ATOM 287 N ARG A 24 -1.173 -10.274 4.358 1.00 0.00 N ATOM 288 CA ARG A 24 -2.209 -10.283 3.332 1.00 0.00 C ATOM 289 C ARG A 24 -2.648 -8.863 2.989 1.00 0.00 C ATOM 290 O ARG A 24 -2.967 -8.069 3.875 1.00 0.00 O ATOM 291 CB ARG A 24 -3.413 -11.102 3.800 1.00 0.00 C ATOM 292 CG ARG A 24 -3.068 -12.535 4.171 1.00 0.00 C ATOM 293 CD ARG A 24 -4.304 -13.313 4.598 1.00 0.00 C ATOM 294 NE ARG A 24 -3.971 -14.426 5.483 1.00 0.00 N ATOM 295 CZ ARG A 24 -3.765 -14.291 6.788 1.00 0.00 C ATOM 296 NH1 ARG A 24 -3.858 -13.097 7.357 1.00 0.00 N ATOM 297 NH2 ARG A 24 -3.466 -15.352 7.527 1.00 0.00 N ATOM 0 H ARG A 24 -1.178 -9.447 4.955 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.793 -10.742 2.435 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.863 -10.611 4.663 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.165 -11.111 3.011 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.601 -13.030 3.320 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.338 -12.537 4.980 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.998 -12.642 5.105 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.816 -13.693 3.714 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.892 -15.358 5.076 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.088 -12.279 6.792 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.699 -12.996 8.360 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.394 -16.272 7.093 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.308 -15.247 8.529 1.00 0.00 H new ATOM 311 N LYS A 25 -2.662 -8.548 1.699 1.00 0.00 N ATOM 312 CA LYS A 25 -3.062 -7.224 1.237 1.00 0.00 C ATOM 313 C LYS A 25 -4.234 -6.694 2.057 1.00 0.00 C ATOM 314 O LYS A 25 -4.251 -5.527 2.451 1.00 0.00 O ATOM 315 CB LYS A 25 -3.443 -7.271 -0.244 1.00 0.00 C ATOM 316 CG LYS A 25 -4.029 -5.969 -0.763 1.00 0.00 C ATOM 317 CD LYS A 25 -2.943 -5.024 -1.250 1.00 0.00 C ATOM 318 CE LYS A 25 -2.636 -5.239 -2.724 1.00 0.00 C ATOM 319 NZ LYS A 25 -1.911 -6.519 -2.958 1.00 0.00 N ATOM 0 H LYS A 25 -2.400 -9.193 0.953 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.215 -6.550 1.367 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.559 -7.521 -0.830 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.165 -8.072 -0.399 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.721 -6.180 -1.578 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.604 -5.487 0.028 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.258 -3.993 -1.090 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.037 -5.176 -0.663 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.566 -5.239 -3.293 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.036 -4.408 -3.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.374 -6.456 -3.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.257 -6.697 -2.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.596 -7.299 -3.022 1.00 0.00 H new ATOM 333 N ASP A 26 -5.211 -7.558 2.312 1.00 0.00 N ATOM 334 CA ASP A 26 -6.385 -7.177 3.088 1.00 0.00 C ATOM 335 C ASP A 26 -5.980 -6.464 4.374 1.00 0.00 C ATOM 336 O ASP A 26 -6.483 -5.384 4.681 1.00 0.00 O ATOM 337 CB ASP A 26 -7.228 -8.410 3.417 1.00 0.00 C ATOM 338 CG ASP A 26 -7.775 -9.086 2.176 1.00 0.00 C ATOM 339 OD1 ASP A 26 -8.786 -8.597 1.630 1.00 0.00 O ATOM 340 OD2 ASP A 26 -7.191 -10.104 1.749 1.00 0.00 O ATOM 0 H ASP A 26 -5.213 -8.527 1.993 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.980 -6.490 2.486 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.622 -9.122 3.977 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -8.056 -8.118 4.063 1.00 0.00 H new ATOM 345 N GLN A 27 -5.068 -7.077 5.122 1.00 0.00 N ATOM 346 CA GLN A 27 -4.596 -6.501 6.376 1.00 0.00 C ATOM 347 C GLN A 27 -3.866 -5.185 6.130 1.00 0.00 C ATOM 348 O GLN A 27 -3.666 -4.393 7.051 1.00 0.00 O ATOM 349 CB GLN A 27 -3.672 -7.484 7.097 1.00 0.00 C ATOM 350 CG GLN A 27 -4.294 -8.853 7.319 1.00 0.00 C ATOM 351 CD GLN A 27 -5.731 -8.771 7.795 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.017 -8.195 8.845 1.00 0.00 O ATOM 353 NE2 GLN A 27 -6.644 -9.347 7.023 1.00 0.00 N ATOM 0 H GLN A 27 -4.641 -7.972 4.882 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.464 -6.301 7.005 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.756 -7.600 6.518 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.388 -7.062 8.061 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.255 -9.421 6.389 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.703 -9.402 8.052 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.362 -9.814 6.161 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.628 -9.323 7.292 1.00 0.00 H new ATOM 362 N LEU A 28 -3.471 -4.957 4.882 1.00 0.00 N ATOM 363 CA LEU A 28 -2.763 -3.736 4.515 1.00 0.00 C ATOM 364 C LEU A 28 -3.743 -2.626 4.153 1.00 0.00 C ATOM 365 O LEU A 28 -3.559 -1.470 4.536 1.00 0.00 O ATOM 366 CB LEU A 28 -1.821 -4.004 3.339 1.00 0.00 C ATOM 367 CG LEU A 28 -0.936 -2.833 2.908 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.358 -2.821 3.706 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.645 -2.906 1.416 1.00 0.00 C ATOM 0 H LEU A 28 -3.629 -5.602 4.108 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.178 -3.412 5.376 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.177 -4.844 3.599 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.420 -4.315 2.483 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.471 -1.904 3.108 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.975 -1.981 3.386 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.130 -2.720 4.767 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.898 -3.753 3.538 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.014 -2.065 1.127 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.130 -3.840 1.191 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.582 -2.865 0.860 1.00 0.00 H new ATOM 381 N VAL A 29 -4.788 -2.984 3.413 1.00 0.00 N ATOM 382 CA VAL A 29 -5.801 -2.018 3.002 1.00 0.00 C ATOM 383 C VAL A 29 -6.453 -1.358 4.211 1.00 0.00 C ATOM 384 O VAL A 29 -6.618 -0.138 4.252 1.00 0.00 O ATOM 385 CB VAL A 29 -6.893 -2.682 2.142 1.00 0.00 C ATOM 386 CG1 VAL A 29 -7.994 -1.685 1.815 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.291 -3.261 0.871 1.00 0.00 C ATOM 0 H VAL A 29 -4.955 -3.936 3.086 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.292 -1.259 2.408 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.334 -3.500 2.712 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.757 -2.172 1.207 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.444 -1.323 2.740 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.572 -0.845 1.264 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.077 -3.726 0.275 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.822 -2.464 0.294 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.542 -4.009 1.131 1.00 0.00 H new ATOM 397 N SER A 30 -6.822 -2.171 5.196 1.00 0.00 N ATOM 398 CA SER A 30 -7.460 -1.666 6.406 1.00 0.00 C ATOM 399 C SER A 30 -6.477 -0.848 7.237 1.00 0.00 C ATOM 400 O SER A 30 -6.875 -0.089 8.122 1.00 0.00 O ATOM 401 CB SER A 30 -8.010 -2.824 7.240 1.00 0.00 C ATOM 402 OG SER A 30 -9.005 -3.539 6.527 1.00 0.00 O ATOM 0 H SER A 30 -6.690 -3.182 5.180 1.00 0.00 H new ATOM 0 HA SER A 30 -8.285 -1.018 6.109 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.198 -3.498 7.512 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.430 -2.440 8.170 1.00 0.00 H new ATOM 0 HG SER A 30 -9.339 -4.275 7.081 1.00 0.00 H new ATOM 408 N HIS A 31 -5.190 -1.008 6.947 1.00 0.00 N ATOM 409 CA HIS A 31 -4.148 -0.285 7.667 1.00 0.00 C ATOM 410 C HIS A 31 -3.865 1.061 7.006 1.00 0.00 C ATOM 411 O HIS A 31 -3.810 2.092 7.677 1.00 0.00 O ATOM 412 CB HIS A 31 -2.866 -1.117 7.724 1.00 0.00 C ATOM 413 CG HIS A 31 -1.645 -0.314 8.054 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.438 0.269 9.286 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.563 -0.001 7.304 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.282 0.908 9.280 1.00 0.00 C ATOM 417 NE2 HIS A 31 0.270 0.759 8.089 1.00 0.00 N ATOM 0 H HIS A 31 -4.844 -1.632 6.218 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.501 -0.105 8.682 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.986 -1.904 8.469 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.719 -1.609 6.762 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.078 0.215 10.079 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.387 -0.294 6.279 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.140 1.459 10.108 1.00 0.00 H new ATOM 425 N GLN A 32 -3.687 1.043 5.689 1.00 0.00 N ATOM 426 CA GLN A 32 -3.409 2.262 4.940 1.00 0.00 C ATOM 427 C GLN A 32 -4.516 3.291 5.143 1.00 0.00 C ATOM 428 O GLN A 32 -4.321 4.484 4.907 1.00 0.00 O ATOM 429 CB GLN A 32 -3.257 1.947 3.450 1.00 0.00 C ATOM 430 CG GLN A 32 -1.916 1.326 3.094 1.00 0.00 C ATOM 431 CD GLN A 32 -1.622 1.385 1.607 1.00 0.00 C ATOM 432 OE1 GLN A 32 -2.349 2.022 0.844 1.00 0.00 O ATOM 433 NE2 GLN A 32 -0.553 0.718 1.188 1.00 0.00 N ATOM 0 H GLN A 32 -3.730 0.198 5.119 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.475 2.682 5.313 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.054 1.268 3.147 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.386 2.866 2.878 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.125 1.842 3.638 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.902 0.287 3.422 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.021 0.203 1.856 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.306 0.720 0.198 1.00 0.00 H new ATOM 442 N LYS A 33 -5.679 2.822 5.583 1.00 0.00 N ATOM 443 CA LYS A 33 -6.818 3.701 5.819 1.00 0.00 C ATOM 444 C LYS A 33 -6.487 4.748 6.877 1.00 0.00 C ATOM 445 O LYS A 33 -7.030 5.854 6.863 1.00 0.00 O ATOM 446 CB LYS A 33 -8.035 2.884 6.259 1.00 0.00 C ATOM 447 CG LYS A 33 -8.751 2.193 5.111 1.00 0.00 C ATOM 448 CD LYS A 33 -10.164 1.789 5.497 1.00 0.00 C ATOM 449 CE LYS A 33 -10.174 0.505 6.312 1.00 0.00 C ATOM 450 NZ LYS A 33 -11.394 0.394 7.159 1.00 0.00 N ATOM 0 H LYS A 33 -5.857 1.838 5.783 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.049 4.214 4.885 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.716 2.133 6.982 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.738 3.541 6.771 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.785 2.859 4.249 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.189 1.309 4.809 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.628 2.590 6.072 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.764 1.654 4.597 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.119 -0.352 5.640 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.288 0.470 6.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -11.362 -0.495 7.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.434 1.198 7.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -12.239 0.401 6.553 1.00 0.00 H new ATOM 464 N THR A 34 -5.591 4.395 7.794 1.00 0.00 N ATOM 465 CA THR A 34 -5.187 5.305 8.858 1.00 0.00 C ATOM 466 C THR A 34 -4.297 6.419 8.321 1.00 0.00 C ATOM 467 O THR A 34 -4.160 7.473 8.943 1.00 0.00 O ATOM 468 CB THR A 34 -4.437 4.560 9.979 1.00 0.00 C ATOM 469 OG1 THR A 34 -4.317 5.402 11.131 1.00 0.00 O ATOM 470 CG2 THR A 34 -3.055 4.130 9.513 1.00 0.00 C ATOM 0 H THR A 34 -5.131 3.485 7.821 1.00 0.00 H new ATOM 0 HA THR A 34 -6.100 5.738 9.266 1.00 0.00 H new ATOM 0 HB THR A 34 -5.009 3.669 10.238 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.841 4.921 11.840 1.00 0.00 H new ATOM 0 HG21 THR A 34 -2.545 3.606 10.322 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.151 3.466 8.654 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.477 5.009 9.229 1.00 0.00 H new ATOM 478 N HIS A 35 -3.693 6.181 7.161 1.00 0.00 N ATOM 479 CA HIS A 35 -2.817 7.167 6.538 1.00 0.00 C ATOM 480 C HIS A 35 -3.601 8.073 5.594 1.00 0.00 C ATOM 481 O HIS A 35 -3.051 8.609 4.633 1.00 0.00 O ATOM 482 CB HIS A 35 -1.690 6.469 5.776 1.00 0.00 C ATOM 483 CG HIS A 35 -0.786 5.658 6.652 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.237 6.143 7.820 1.00 0.00 N ATOM 485 CD2 HIS A 35 -0.337 4.387 6.526 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.512 5.206 8.374 1.00 0.00 C ATOM 487 NE2 HIS A 35 0.468 4.131 7.608 1.00 0.00 N ATOM 0 H HIS A 35 -3.794 5.314 6.633 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.385 7.783 7.327 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.125 5.819 5.016 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.098 7.219 5.253 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.386 7.079 8.197 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.569 3.702 5.724 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.066 5.303 9.296 1.00 0.00 H new