USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 203 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 12 CYS SG : rot 161:sc= 0.311 USER MOD Set 1.2: A 15 CYS SG : rot -27:sc= 0.0068 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -5.91! C(o=-19!,f=-27!) USER MOD Set 1.4: A 32 ASN : amide:sc= -8.19! C(o=-19!,f=-28!) USER MOD Set 1.5: A 33 HIS : no HD1:sc= -5.41! C(o=-19!,f=-20!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 32:sc= 0.406 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.087) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 101 N TYR A 10 -1.993 -6.920 -3.048 1.00 0.00 N ATOM 102 CA TYR A 10 -0.789 -6.194 -3.436 1.00 0.00 C ATOM 103 C TYR A 10 0.381 -6.555 -2.526 1.00 0.00 C ATOM 104 O TYR A 10 0.214 -6.728 -1.319 1.00 0.00 O ATOM 105 CB TYR A 10 -1.040 -4.686 -3.389 1.00 0.00 C ATOM 106 CG TYR A 10 -1.591 -4.123 -4.679 1.00 0.00 C ATOM 107 CD1 TYR A 10 -2.909 -4.355 -5.055 1.00 0.00 C ATOM 108 CD2 TYR A 10 -0.794 -3.360 -5.524 1.00 0.00 C ATOM 109 CE1 TYR A 10 -3.416 -3.843 -6.234 1.00 0.00 C ATOM 110 CE2 TYR A 10 -1.293 -2.843 -6.703 1.00 0.00 C ATOM 111 CZ TYR A 10 -2.604 -3.088 -7.054 1.00 0.00 C ATOM 112 OH TYR A 10 -3.105 -2.576 -8.229 1.00 0.00 O ATOM 0 HA TYR A 10 -0.535 -6.481 -4.456 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.737 -4.467 -2.580 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.106 -4.178 -3.151 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.548 -4.945 -4.415 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.234 -3.168 -5.254 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.442 -4.033 -6.512 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.660 -2.250 -7.347 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.405 -2.067 -8.689 1.00 0.00 H new ATOM 122 N SER A 11 1.568 -6.666 -3.116 1.00 0.00 N ATOM 123 CA SER A 11 2.767 -7.009 -2.361 1.00 0.00 C ATOM 124 C SER A 11 3.766 -5.856 -2.374 1.00 0.00 C ATOM 125 O SER A 11 4.189 -5.397 -3.436 1.00 0.00 O ATOM 126 CB SER A 11 3.416 -8.268 -2.938 1.00 0.00 C ATOM 127 OG SER A 11 2.532 -9.373 -2.875 1.00 0.00 O ATOM 0 H SER A 11 1.724 -6.523 -4.114 1.00 0.00 H new ATOM 0 HA SER A 11 2.474 -7.201 -1.329 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.706 -8.089 -3.973 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.328 -8.496 -2.386 1.00 0.00 H new ATOM 0 HG SER A 11 2.970 -10.164 -3.252 1.00 0.00 H new ATOM 133 N CYS A 12 4.139 -5.391 -1.186 1.00 0.00 N ATOM 134 CA CYS A 12 5.087 -4.291 -1.059 1.00 0.00 C ATOM 135 C CYS A 12 6.412 -4.634 -1.734 1.00 0.00 C ATOM 136 O CYS A 12 6.951 -5.730 -1.579 1.00 0.00 O ATOM 137 CB CYS A 12 5.324 -3.963 0.417 1.00 0.00 C ATOM 138 SG CYS A 12 6.380 -2.504 0.694 1.00 0.00 S ATOM 0 H CYS A 12 3.799 -5.759 -0.298 1.00 0.00 H new ATOM 0 HA CYS A 12 4.662 -3.418 -1.555 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.361 -3.799 0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.781 -4.826 0.901 1.00 0.00 H new ATOM 0 HG CYS A 12 6.198 -2.060 1.902 1.00 0.00 H new ATOM 143 N PRO A 13 6.951 -3.675 -2.501 1.00 0.00 N ATOM 144 CA PRO A 13 8.219 -3.851 -3.215 1.00 0.00 C ATOM 145 C PRO A 13 9.414 -3.902 -2.269 1.00 0.00 C ATOM 146 O PRO A 13 10.344 -4.684 -2.469 1.00 0.00 O ATOM 147 CB PRO A 13 8.298 -2.611 -4.109 1.00 0.00 C ATOM 148 CG PRO A 13 7.470 -1.587 -3.412 1.00 0.00 C ATOM 149 CD PRO A 13 6.364 -2.344 -2.731 1.00 0.00 C ATOM 0 HA PRO A 13 8.250 -4.792 -3.764 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.328 -2.274 -4.228 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.913 -2.818 -5.108 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.065 -1.030 -2.688 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.069 -0.862 -4.120 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.068 -1.868 -1.796 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.472 -2.401 -3.355 1.00 0.00 H new ATOM 157 N VAL A 14 9.384 -3.064 -1.238 1.00 0.00 N ATOM 158 CA VAL A 14 10.464 -3.015 -0.260 1.00 0.00 C ATOM 159 C VAL A 14 10.418 -4.222 0.670 1.00 0.00 C ATOM 160 O VAL A 14 11.438 -4.865 0.920 1.00 0.00 O ATOM 161 CB VAL A 14 10.399 -1.728 0.584 1.00 0.00 C ATOM 162 CG1 VAL A 14 11.519 -1.707 1.613 1.00 0.00 C ATOM 163 CG2 VAL A 14 10.465 -0.500 -0.312 1.00 0.00 C ATOM 0 H VAL A 14 8.623 -2.409 -1.058 1.00 0.00 H new ATOM 0 HA VAL A 14 11.399 -3.027 -0.820 1.00 0.00 H new ATOM 0 HB VAL A 14 9.448 -1.711 1.117 1.00 0.00 H new ATOM 0 HG11 VAL A 14 11.457 -0.790 2.200 1.00 0.00 H new ATOM 0 HG12 VAL A 14 11.422 -2.568 2.274 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.482 -1.747 1.104 1.00 0.00 H new ATOM 0 HG21 VAL A 14 10.418 0.400 0.301 1.00 0.00 H new ATOM 0 HG22 VAL A 14 11.400 -0.509 -0.873 1.00 0.00 H new ATOM 0 HG23 VAL A 14 9.625 -0.511 -1.006 1.00 0.00 H new ATOM 173 N CYS A 15 9.229 -4.525 1.179 1.00 0.00 N ATOM 174 CA CYS A 15 9.049 -5.656 2.082 1.00 0.00 C ATOM 175 C CYS A 15 7.887 -6.535 1.627 1.00 0.00 C ATOM 176 O CYS A 15 6.787 -6.457 2.173 1.00 0.00 O ATOM 177 CB CYS A 15 8.801 -5.162 3.508 1.00 0.00 C ATOM 178 SG CYS A 15 7.278 -4.180 3.701 1.00 0.00 S ATOM 0 H CYS A 15 8.375 -4.003 0.982 1.00 0.00 H new ATOM 0 HA CYS A 15 9.961 -6.252 2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.753 -6.022 4.176 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.652 -4.559 3.825 1.00 0.00 H new ATOM 0 HG CYS A 15 6.985 -3.607 2.572 1.00 0.00 H new ATOM 183 N GLU A 16 8.142 -7.370 0.625 1.00 0.00 N ATOM 184 CA GLU A 16 7.117 -8.264 0.097 1.00 0.00 C ATOM 185 C GLU A 16 6.126 -8.659 1.188 1.00 0.00 C ATOM 186 O GLU A 16 6.359 -9.605 1.941 1.00 0.00 O ATOM 187 CB GLU A 16 7.760 -9.516 -0.502 1.00 0.00 C ATOM 188 CG GLU A 16 8.220 -9.336 -1.939 1.00 0.00 C ATOM 189 CD GLU A 16 9.323 -10.303 -2.323 1.00 0.00 C ATOM 190 OE1 GLU A 16 9.442 -11.360 -1.669 1.00 0.00 O ATOM 191 OE2 GLU A 16 10.068 -10.003 -3.280 1.00 0.00 O ATOM 0 H GLU A 16 9.048 -7.446 0.163 1.00 0.00 H new ATOM 0 HA GLU A 16 6.576 -7.733 -0.686 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.614 -9.804 0.111 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.045 -10.338 -0.458 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.371 -9.474 -2.609 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.573 -8.314 -2.079 1.00 0.00 H new ATOM 198 N LYS A 17 5.019 -7.928 1.267 1.00 0.00 N ATOM 199 CA LYS A 17 3.991 -8.201 2.264 1.00 0.00 C ATOM 200 C LYS A 17 2.600 -7.932 1.698 1.00 0.00 C ATOM 201 O LYS A 17 2.321 -6.840 1.204 1.00 0.00 O ATOM 202 CB LYS A 17 4.220 -7.345 3.511 1.00 0.00 C ATOM 203 CG LYS A 17 3.039 -7.331 4.465 1.00 0.00 C ATOM 204 CD LYS A 17 3.431 -6.791 5.830 1.00 0.00 C ATOM 205 CE LYS A 17 4.087 -7.864 6.686 1.00 0.00 C ATOM 206 NZ LYS A 17 4.113 -7.485 8.126 1.00 0.00 N ATOM 0 H LYS A 17 4.811 -7.141 0.652 1.00 0.00 H new ATOM 0 HA LYS A 17 4.056 -9.254 2.537 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.098 -7.716 4.039 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.440 -6.323 3.204 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.240 -6.719 4.047 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.645 -8.341 4.572 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.116 -5.952 5.708 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.546 -6.408 6.339 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.547 -8.804 6.567 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.105 -8.035 6.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.568 -8.242 8.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.649 -6.602 8.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.140 -7.347 8.466 1.00 0.00 H new ATOM 220 N SER A 18 1.731 -8.935 1.775 1.00 0.00 N ATOM 221 CA SER A 18 0.369 -8.807 1.269 1.00 0.00 C ATOM 222 C SER A 18 -0.547 -8.193 2.323 1.00 0.00 C ATOM 223 O SER A 18 -0.656 -8.701 3.439 1.00 0.00 O ATOM 224 CB SER A 18 -0.170 -10.174 0.842 1.00 0.00 C ATOM 225 OG SER A 18 -0.234 -11.063 1.944 1.00 0.00 O ATOM 0 H SER A 18 1.946 -9.845 2.183 1.00 0.00 H new ATOM 0 HA SER A 18 0.391 -8.146 0.402 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.162 -10.057 0.406 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.471 -10.595 0.067 1.00 0.00 H new ATOM 0 HG SER A 18 -0.422 -10.557 2.762 1.00 0.00 H new ATOM 231 N PHE A 19 -1.204 -7.096 1.961 1.00 0.00 N ATOM 232 CA PHE A 19 -2.110 -6.411 2.875 1.00 0.00 C ATOM 233 C PHE A 19 -3.560 -6.787 2.587 1.00 0.00 C ATOM 234 O PHE A 19 -4.008 -6.745 1.441 1.00 0.00 O ATOM 235 CB PHE A 19 -1.933 -4.895 2.761 1.00 0.00 C ATOM 236 CG PHE A 19 -0.765 -4.368 3.545 1.00 0.00 C ATOM 237 CD1 PHE A 19 0.533 -4.608 3.125 1.00 0.00 C ATOM 238 CD2 PHE A 19 -0.966 -3.631 4.701 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.609 -4.125 3.845 1.00 0.00 C ATOM 240 CE2 PHE A 19 0.107 -3.144 5.425 1.00 0.00 C ATOM 241 CZ PHE A 19 1.396 -3.391 4.995 1.00 0.00 C ATOM 0 H PHE A 19 -1.126 -6.662 1.041 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.866 -6.724 3.890 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.805 -4.630 1.711 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.843 -4.404 3.105 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.706 -5.179 2.225 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.972 -3.435 5.041 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.616 -4.322 3.508 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.063 -2.572 6.325 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.236 -3.011 5.557 1.00 0.00 H new ATOM 251 N SER A 20 -4.289 -7.157 3.635 1.00 0.00 N ATOM 252 CA SER A 20 -5.687 -7.546 3.496 1.00 0.00 C ATOM 253 C SER A 20 -6.419 -6.609 2.539 1.00 0.00 C ATOM 254 O SER A 20 -7.179 -7.053 1.680 1.00 0.00 O ATOM 255 CB SER A 20 -6.379 -7.541 4.860 1.00 0.00 C ATOM 256 OG SER A 20 -7.788 -7.591 4.718 1.00 0.00 O ATOM 0 H SER A 20 -3.934 -7.195 4.590 1.00 0.00 H new ATOM 0 HA SER A 20 -5.718 -8.555 3.085 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.039 -8.394 5.447 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.098 -6.643 5.411 1.00 0.00 H new ATOM 0 HG SER A 20 -8.206 -7.588 5.604 1.00 0.00 H new ATOM 262 N GLU A 21 -6.183 -5.310 2.696 1.00 0.00 N ATOM 263 CA GLU A 21 -6.819 -4.310 1.848 1.00 0.00 C ATOM 264 C GLU A 21 -5.847 -3.795 0.790 1.00 0.00 C ATOM 265 O GLU A 21 -4.635 -3.975 0.906 1.00 0.00 O ATOM 266 CB GLU A 21 -7.335 -3.144 2.694 1.00 0.00 C ATOM 267 CG GLU A 21 -8.368 -3.553 3.729 1.00 0.00 C ATOM 268 CD GLU A 21 -8.883 -2.377 4.536 1.00 0.00 C ATOM 269 OE1 GLU A 21 -8.067 -1.506 4.903 1.00 0.00 O ATOM 270 OE2 GLU A 21 -10.102 -2.329 4.801 1.00 0.00 O ATOM 0 H GLU A 21 -5.556 -4.926 3.403 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.661 -4.783 1.343 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.493 -2.673 3.200 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.771 -2.393 2.035 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.205 -4.040 3.229 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.929 -4.288 4.404 1.00 0.00 H new ATOM 277 N ASP A 22 -6.388 -3.155 -0.240 1.00 0.00 N ATOM 278 CA ASP A 22 -5.570 -2.613 -1.319 1.00 0.00 C ATOM 279 C ASP A 22 -5.049 -1.224 -0.961 1.00 0.00 C ATOM 280 O ASP A 22 -3.866 -0.932 -1.131 1.00 0.00 O ATOM 281 CB ASP A 22 -6.375 -2.550 -2.617 1.00 0.00 C ATOM 282 CG ASP A 22 -7.647 -1.738 -2.471 1.00 0.00 C ATOM 283 OD1 ASP A 22 -8.388 -1.967 -1.491 1.00 0.00 O ATOM 284 OD2 ASP A 22 -7.902 -0.874 -3.335 1.00 0.00 O ATOM 0 H ASP A 22 -7.390 -2.999 -0.351 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.717 -3.276 -1.462 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -5.758 -2.115 -3.403 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -6.628 -3.562 -2.934 1.00 0.00 H new ATOM 289 N ARG A 23 -5.942 -0.373 -0.466 1.00 0.00 N ATOM 290 CA ARG A 23 -5.573 0.985 -0.087 1.00 0.00 C ATOM 291 C ARG A 23 -4.507 0.975 1.005 1.00 0.00 C ATOM 292 O ARG A 23 -3.762 1.942 1.170 1.00 0.00 O ATOM 293 CB ARG A 23 -6.804 1.755 0.396 1.00 0.00 C ATOM 294 CG ARG A 23 -7.231 1.396 1.810 1.00 0.00 C ATOM 295 CD ARG A 23 -8.246 0.264 1.815 1.00 0.00 C ATOM 296 NE ARG A 23 -9.518 0.666 1.222 1.00 0.00 N ATOM 297 CZ ARG A 23 -10.659 0.014 1.418 1.00 0.00 C ATOM 298 NH1 ARG A 23 -10.686 -1.065 2.188 1.00 0.00 N ATOM 299 NH2 ARG A 23 -11.776 0.443 0.844 1.00 0.00 N ATOM 0 H ARG A 23 -6.925 -0.600 -0.318 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.163 1.481 -0.967 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.595 2.824 0.349 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.633 1.562 -0.285 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.357 1.105 2.392 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.660 2.273 2.295 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.843 -0.587 1.265 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.413 -0.069 2.840 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.532 1.493 0.625 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.829 -1.396 2.632 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.563 -1.564 2.337 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.759 1.274 0.252 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.652 -0.058 0.995 1.00 0.00 H new ATOM 313 N LEU A 24 -4.439 -0.125 1.747 1.00 0.00 N ATOM 314 CA LEU A 24 -3.464 -0.262 2.824 1.00 0.00 C ATOM 315 C LEU A 24 -2.042 -0.285 2.271 1.00 0.00 C ATOM 316 O LEU A 24 -1.196 0.514 2.674 1.00 0.00 O ATOM 317 CB LEU A 24 -3.734 -1.538 3.623 1.00 0.00 C ATOM 318 CG LEU A 24 -4.865 -1.461 4.649 1.00 0.00 C ATOM 319 CD1 LEU A 24 -5.164 -2.839 5.218 1.00 0.00 C ATOM 320 CD2 LEU A 24 -4.508 -0.487 5.764 1.00 0.00 C ATOM 0 H LEU A 24 -5.047 -0.935 1.623 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.564 0.600 3.484 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.961 -2.341 2.921 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.818 -1.818 4.143 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.761 -1.096 4.147 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.971 -2.765 5.946 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.463 -3.509 4.412 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.272 -3.233 5.704 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.324 -0.445 6.485 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.599 -0.823 6.264 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.345 0.505 5.342 1.00 0.00 H new ATOM 332 N ILE A 25 -1.788 -1.204 1.346 1.00 0.00 N ATOM 333 CA ILE A 25 -0.470 -1.329 0.736 1.00 0.00 C ATOM 334 C ILE A 25 0.016 0.013 0.198 1.00 0.00 C ATOM 335 O ILE A 25 1.216 0.284 0.167 1.00 0.00 O ATOM 336 CB ILE A 25 -0.475 -2.357 -0.410 1.00 0.00 C ATOM 337 CG1 ILE A 25 0.932 -2.513 -0.991 1.00 0.00 C ATOM 338 CG2 ILE A 25 -1.458 -1.938 -1.493 1.00 0.00 C ATOM 339 CD1 ILE A 25 1.798 -3.487 -0.223 1.00 0.00 C ATOM 0 H ILE A 25 -2.477 -1.873 1.002 1.00 0.00 H new ATOM 0 HA ILE A 25 0.208 -1.672 1.517 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.792 -3.321 -0.012 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.854 -2.846 -2.026 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.420 -1.539 -1.006 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.450 -2.675 -2.296 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.460 -1.874 -1.069 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -1.169 -0.965 -1.890 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.781 -3.547 -0.691 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.907 -3.144 0.806 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.332 -4.472 -0.230 1.00 0.00 H new ATOM 351 N LYS A 26 -0.925 0.850 -0.224 1.00 0.00 N ATOM 352 CA LYS A 26 -0.595 2.166 -0.758 1.00 0.00 C ATOM 353 C LYS A 26 -0.063 3.082 0.340 1.00 0.00 C ATOM 354 O LYS A 26 1.028 3.639 0.222 1.00 0.00 O ATOM 355 CB LYS A 26 -1.827 2.798 -1.411 1.00 0.00 C ATOM 356 CG LYS A 26 -2.263 2.101 -2.688 1.00 0.00 C ATOM 357 CD LYS A 26 -1.254 2.301 -3.806 1.00 0.00 C ATOM 358 CE LYS A 26 -1.924 2.292 -5.171 1.00 0.00 C ATOM 359 NZ LYS A 26 -0.980 1.890 -6.250 1.00 0.00 N ATOM 0 H LYS A 26 -1.923 0.640 -0.207 1.00 0.00 H new ATOM 0 HA LYS A 26 0.184 2.040 -1.510 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.652 2.784 -0.699 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.614 3.844 -1.632 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.389 1.035 -2.497 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.234 2.486 -3.000 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.733 3.247 -3.662 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.502 1.513 -3.764 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.771 1.606 -5.155 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.321 3.284 -5.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.475 1.896 -7.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.184 2.559 -6.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.620 0.933 -6.058 1.00 0.00 H new ATOM 373 N SER A 27 -0.840 3.231 1.407 1.00 0.00 N ATOM 374 CA SER A 27 -0.448 4.081 2.526 1.00 0.00 C ATOM 375 C SER A 27 0.798 3.532 3.214 1.00 0.00 C ATOM 376 O SER A 27 1.660 4.290 3.661 1.00 0.00 O ATOM 377 CB SER A 27 -1.593 4.194 3.534 1.00 0.00 C ATOM 378 OG SER A 27 -2.581 5.104 3.083 1.00 0.00 O ATOM 0 H SER A 27 -1.745 2.774 1.521 1.00 0.00 H new ATOM 0 HA SER A 27 -0.219 5.072 2.135 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.042 3.213 3.691 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.203 4.524 4.497 1.00 0.00 H new ATOM 0 HG SER A 27 -3.303 5.157 3.744 1.00 0.00 H new ATOM 384 N HIS A 28 0.887 2.208 3.295 1.00 0.00 N ATOM 385 CA HIS A 28 2.028 1.555 3.928 1.00 0.00 C ATOM 386 C HIS A 28 3.340 2.057 3.333 1.00 0.00 C ATOM 387 O HIS A 28 4.177 2.620 4.039 1.00 0.00 O ATOM 388 CB HIS A 28 1.928 0.038 3.768 1.00 0.00 C ATOM 389 CG HIS A 28 3.242 -0.667 3.911 1.00 0.00 C ATOM 390 ND1 HIS A 28 3.650 -1.266 5.084 1.00 0.00 N ATOM 391 CD2 HIS A 28 4.241 -0.868 3.020 1.00 0.00 C ATOM 392 CE1 HIS A 28 4.844 -1.804 4.908 1.00 0.00 C ATOM 393 NE2 HIS A 28 5.225 -1.576 3.664 1.00 0.00 N ATOM 0 H HIS A 28 0.183 1.566 2.930 1.00 0.00 H new ATOM 0 HA HIS A 28 2.014 1.802 4.990 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.233 -0.352 4.511 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.508 -0.189 2.788 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.114 -1.290 5.952 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.260 -0.534 1.993 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.412 -2.339 5.655 1.00 0.00 H new ATOM 401 N ILE A 29 3.512 1.848 2.032 1.00 0.00 N ATOM 402 CA ILE A 29 4.722 2.279 1.343 1.00 0.00 C ATOM 403 C ILE A 29 4.987 3.763 1.575 1.00 0.00 C ATOM 404 O ILE A 29 6.128 4.177 1.778 1.00 0.00 O ATOM 405 CB ILE A 29 4.631 2.016 -0.172 1.00 0.00 C ATOM 406 CG1 ILE A 29 4.390 0.529 -0.439 1.00 0.00 C ATOM 407 CG2 ILE A 29 5.899 2.487 -0.868 1.00 0.00 C ATOM 408 CD1 ILE A 29 3.991 0.229 -1.867 1.00 0.00 C ATOM 0 H ILE A 29 2.829 1.383 1.434 1.00 0.00 H new ATOM 0 HA ILE A 29 5.545 1.696 1.756 1.00 0.00 H new ATOM 0 HB ILE A 29 3.789 2.579 -0.575 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.297 -0.027 -0.199 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.609 0.170 0.231 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.820 2.294 -1.938 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.030 3.556 -0.700 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.757 1.948 -0.465 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.836 -0.844 -1.984 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.068 0.757 -2.105 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.781 0.557 -2.542 1.00 0.00 H new ATOM 420 N LYS A 30 3.924 4.560 1.545 1.00 0.00 N ATOM 421 CA LYS A 30 4.040 5.998 1.755 1.00 0.00 C ATOM 422 C LYS A 30 4.736 6.301 3.078 1.00 0.00 C ATOM 423 O LYS A 30 5.724 7.035 3.119 1.00 0.00 O ATOM 424 CB LYS A 30 2.656 6.651 1.734 1.00 0.00 C ATOM 425 CG LYS A 30 2.127 6.910 0.333 1.00 0.00 C ATOM 426 CD LYS A 30 2.606 8.248 -0.204 1.00 0.00 C ATOM 427 CE LYS A 30 1.807 8.676 -1.426 1.00 0.00 C ATOM 428 NZ LYS A 30 0.437 9.133 -1.061 1.00 0.00 N ATOM 0 H LYS A 30 2.972 4.234 1.377 1.00 0.00 H new ATOM 0 HA LYS A 30 4.642 6.410 0.945 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.953 6.010 2.266 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.701 7.595 2.277 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.453 6.111 -0.334 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.037 6.891 0.345 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.517 9.006 0.574 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.662 8.180 -0.464 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.333 9.480 -1.940 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.738 7.842 -2.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.005 9.618 -1.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.144 8.312 -0.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.493 9.789 -0.256 1.00 0.00 H new ATOM 442 N THR A 31 4.215 5.729 4.160 1.00 0.00 N ATOM 443 CA THR A 31 4.786 5.938 5.484 1.00 0.00 C ATOM 444 C THR A 31 5.961 4.998 5.730 1.00 0.00 C ATOM 445 O THR A 31 7.091 5.442 5.932 1.00 0.00 O ATOM 446 CB THR A 31 3.734 5.726 6.589 1.00 0.00 C ATOM 447 OG1 THR A 31 2.535 6.439 6.267 1.00 0.00 O ATOM 448 CG2 THR A 31 4.263 6.196 7.936 1.00 0.00 C ATOM 0 H THR A 31 3.399 5.118 4.144 1.00 0.00 H new ATOM 0 HA THR A 31 5.136 6.970 5.519 1.00 0.00 H new ATOM 0 HB THR A 31 3.516 4.660 6.653 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.871 6.298 6.973 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.503 6.037 8.701 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.160 5.631 8.192 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.506 7.257 7.881 1.00 0.00 H new ATOM 456 N ASN A 32 5.687 3.698 5.712 1.00 0.00 N ATOM 457 CA ASN A 32 6.723 2.695 5.933 1.00 0.00 C ATOM 458 C ASN A 32 7.990 3.042 5.158 1.00 0.00 C ATOM 459 O ASN A 32 9.098 2.964 5.691 1.00 0.00 O ATOM 460 CB ASN A 32 6.220 1.312 5.516 1.00 0.00 C ATOM 461 CG ASN A 32 5.011 0.870 6.318 1.00 0.00 C ATOM 462 OD1 ASN A 32 3.871 1.166 5.959 1.00 0.00 O ATOM 463 ND2 ASN A 32 5.255 0.157 7.411 1.00 0.00 N ATOM 0 H ASN A 32 4.757 3.314 5.547 1.00 0.00 H new ATOM 0 HA ASN A 32 6.961 2.683 6.997 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.964 1.326 4.456 1.00 0.00 H new ATOM 0 HB3 ASN A 32 7.022 0.584 5.641 1.00 0.00 H new ATOM 0 HD21 ASN A 32 4.482 -0.169 7.991 1.00 0.00 H new ATOM 0 HD22 ASN A 32 6.216 -0.065 7.671 1.00 0.00 H new ATOM 470 N HIS A 33 7.820 3.427 3.897 1.00 0.00 N ATOM 471 CA HIS A 33 8.951 3.788 3.049 1.00 0.00 C ATOM 472 C HIS A 33 8.742 5.164 2.422 1.00 0.00 C ATOM 473 O HIS A 33 8.200 5.297 1.325 1.00 0.00 O ATOM 474 CB HIS A 33 9.148 2.740 1.954 1.00 0.00 C ATOM 475 CG HIS A 33 8.999 1.331 2.439 1.00 0.00 C ATOM 476 ND1 HIS A 33 9.907 0.725 3.281 1.00 0.00 N ATOM 477 CD2 HIS A 33 8.039 0.408 2.197 1.00 0.00 C ATOM 478 CE1 HIS A 33 9.513 -0.510 3.534 1.00 0.00 C ATOM 479 NE2 HIS A 33 8.381 -0.727 2.889 1.00 0.00 N ATOM 0 H HIS A 33 6.911 3.497 3.440 1.00 0.00 H new ATOM 0 HA HIS A 33 9.845 3.824 3.672 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.426 2.919 1.157 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.140 2.863 1.519 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.166 0.540 1.575 1.00 0.00 H new ATOM 0 HE1 HIS A 33 10.029 -1.222 4.162 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.848 -1.596 2.903 1.00 0.00 H new ATOM 487 N PRO A 34 9.181 6.212 3.135 1.00 0.00 N ATOM 488 CA PRO A 34 9.053 7.596 2.667 1.00 0.00 C ATOM 489 C PRO A 34 9.965 7.894 1.482 1.00 0.00 C ATOM 490 O PRO A 34 9.519 8.416 0.461 1.00 0.00 O ATOM 491 CB PRO A 34 9.472 8.421 3.886 1.00 0.00 C ATOM 492 CG PRO A 34 10.364 7.519 4.667 1.00 0.00 C ATOM 493 CD PRO A 34 9.836 6.127 4.450 1.00 0.00 C ATOM 0 HA PRO A 34 8.046 7.816 2.312 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.993 9.331 3.588 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.606 8.727 4.473 1.00 0.00 H new ATOM 0 HG2 PRO A 34 11.397 7.602 4.328 1.00 0.00 H new ATOM 0 HG3 PRO A 34 10.354 7.780 5.725 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.637 5.388 4.453 1.00 0.00 H new ATOM 0 HD3 PRO A 34 9.133 5.838 5.231 1.00 0.00 H new ATOM 501 N GLU A 35 11.243 7.559 1.626 1.00 0.00 N ATOM 502 CA GLU A 35 12.217 7.793 0.566 1.00 0.00 C ATOM 503 C GLU A 35 12.278 6.603 -0.388 1.00 0.00 C ATOM 504 O GLU A 35 13.355 6.202 -0.830 1.00 0.00 O ATOM 505 CB GLU A 35 13.602 8.052 1.164 1.00 0.00 C ATOM 506 CG GLU A 35 14.139 6.891 1.983 1.00 0.00 C ATOM 507 CD GLU A 35 13.581 6.864 3.393 1.00 0.00 C ATOM 508 OE1 GLU A 35 13.595 7.923 4.056 1.00 0.00 O ATOM 509 OE2 GLU A 35 13.131 5.786 3.833 1.00 0.00 O ATOM 0 H GLU A 35 11.628 7.125 2.465 1.00 0.00 H new ATOM 0 HA GLU A 35 11.901 8.672 0.004 1.00 0.00 H new ATOM 0 HB2 GLU A 35 14.302 8.270 0.357 1.00 0.00 H new ATOM 0 HB3 GLU A 35 13.556 8.940 1.795 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.895 5.954 1.482 1.00 0.00 H new ATOM 0 HG3 GLU A 35 15.226 6.955 2.028 1.00 0.00 H new