USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=12 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 -154:sc= -0.557 USER MOD Set 1.2: A 15 CYS SG : rot 180:sc= -2.33 USER MOD Set 1.3: A 17 LYS NZ :NH3+ 140:sc= -0.271 (180deg=-1.4!) USER MOD Set 1.4: A 28 HIS : +bothHN:sc= -6.17! X(o=-16!,f=-16) USER MOD Set 1.5: A 32 ASN :FLIP amide:sc= -4.33! C(o=-17!,f=-16!) USER MOD Set 1.6: A 33 HIS : no HE2:sc= -2.29 K(o=-16,f=-18!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 32:sc= 0.347 USER MOD Single : A 18 SER OG : rot 180:sc= 0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 101 N TYR A 10 -2.271 -7.393 -3.272 1.00 0.00 N ATOM 102 CA TYR A 10 -1.121 -6.527 -3.502 1.00 0.00 C ATOM 103 C TYR A 10 0.040 -6.908 -2.588 1.00 0.00 C ATOM 104 O TYR A 10 -0.150 -7.169 -1.400 1.00 0.00 O ATOM 105 CB TYR A 10 -1.505 -5.064 -3.273 1.00 0.00 C ATOM 106 CG TYR A 10 -2.450 -4.515 -4.318 1.00 0.00 C ATOM 107 CD1 TYR A 10 -3.739 -5.018 -4.449 1.00 0.00 C ATOM 108 CD2 TYR A 10 -2.054 -3.496 -5.175 1.00 0.00 C ATOM 109 CE1 TYR A 10 -4.606 -4.520 -5.403 1.00 0.00 C ATOM 110 CE2 TYR A 10 -2.915 -2.991 -6.130 1.00 0.00 C ATOM 111 CZ TYR A 10 -4.190 -3.507 -6.241 1.00 0.00 C ATOM 112 OH TYR A 10 -5.050 -3.008 -7.192 1.00 0.00 O ATOM 0 HA TYR A 10 -0.803 -6.656 -4.536 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.968 -4.968 -2.291 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.600 -4.457 -3.260 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.069 -5.811 -3.794 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.056 -3.092 -5.093 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.604 -4.922 -5.492 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.592 -2.196 -6.786 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.602 -2.298 -7.698 1.00 0.00 H new ATOM 122 N SER A 11 1.243 -6.938 -3.152 1.00 0.00 N ATOM 123 CA SER A 11 2.436 -7.291 -2.391 1.00 0.00 C ATOM 124 C SER A 11 3.503 -6.208 -2.521 1.00 0.00 C ATOM 125 O SER A 11 3.940 -5.880 -3.624 1.00 0.00 O ATOM 126 CB SER A 11 2.994 -8.632 -2.870 1.00 0.00 C ATOM 127 OG SER A 11 3.290 -8.597 -4.255 1.00 0.00 O ATOM 0 H SER A 11 1.418 -6.722 -4.133 1.00 0.00 H new ATOM 0 HA SER A 11 2.155 -7.377 -1.341 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.896 -8.875 -2.308 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.271 -9.423 -2.670 1.00 0.00 H new ATOM 0 HG SER A 11 3.566 -7.691 -4.508 1.00 0.00 H new ATOM 133 N CYS A 12 3.917 -5.656 -1.385 1.00 0.00 N ATOM 134 CA CYS A 12 4.932 -4.609 -1.369 1.00 0.00 C ATOM 135 C CYS A 12 6.269 -5.140 -1.881 1.00 0.00 C ATOM 136 O CYS A 12 6.873 -6.039 -1.295 1.00 0.00 O ATOM 137 CB CYS A 12 5.099 -4.054 0.046 1.00 0.00 C ATOM 138 SG CYS A 12 6.098 -2.533 0.135 1.00 0.00 S ATOM 0 H CYS A 12 3.565 -5.916 -0.464 1.00 0.00 H new ATOM 0 HA CYS A 12 4.602 -3.807 -2.030 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.113 -3.853 0.465 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.562 -4.817 0.672 1.00 0.00 H new ATOM 0 HG CYS A 12 6.647 -2.443 1.310 1.00 0.00 H new ATOM 143 N PRO A 13 6.742 -4.571 -2.999 1.00 0.00 N ATOM 144 CA PRO A 13 8.012 -4.970 -3.614 1.00 0.00 C ATOM 145 C PRO A 13 9.217 -4.555 -2.776 1.00 0.00 C ATOM 146 O PRO A 13 10.360 -4.849 -3.126 1.00 0.00 O ATOM 147 CB PRO A 13 8.008 -4.224 -4.950 1.00 0.00 C ATOM 148 CG PRO A 13 7.128 -3.044 -4.724 1.00 0.00 C ATOM 149 CD PRO A 13 6.075 -3.494 -3.750 1.00 0.00 C ATOM 0 HA PRO A 13 8.095 -6.052 -3.714 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.015 -3.918 -5.235 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.627 -4.854 -5.754 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.696 -2.204 -4.324 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.678 -2.708 -5.658 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.761 -2.682 -3.094 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.182 -3.854 -4.261 1.00 0.00 H new ATOM 157 N VAL A 14 8.954 -3.872 -1.666 1.00 0.00 N ATOM 158 CA VAL A 14 10.017 -3.419 -0.777 1.00 0.00 C ATOM 159 C VAL A 14 10.249 -4.414 0.353 1.00 0.00 C ATOM 160 O VAL A 14 11.327 -4.997 0.470 1.00 0.00 O ATOM 161 CB VAL A 14 9.693 -2.039 -0.173 1.00 0.00 C ATOM 162 CG1 VAL A 14 10.847 -1.550 0.689 1.00 0.00 C ATOM 163 CG2 VAL A 14 9.376 -1.037 -1.274 1.00 0.00 C ATOM 0 H VAL A 14 8.014 -3.620 -1.361 1.00 0.00 H new ATOM 0 HA VAL A 14 10.922 -3.341 -1.379 1.00 0.00 H new ATOM 0 HB VAL A 14 8.813 -2.136 0.462 1.00 0.00 H new ATOM 0 HG11 VAL A 14 10.601 -0.574 1.107 1.00 0.00 H new ATOM 0 HG12 VAL A 14 11.022 -2.258 1.499 1.00 0.00 H new ATOM 0 HG13 VAL A 14 11.747 -1.467 0.079 1.00 0.00 H new ATOM 0 HG21 VAL A 14 9.149 -0.068 -0.830 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.236 -0.940 -1.937 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.515 -1.384 -1.845 1.00 0.00 H new ATOM 173 N CYS A 15 9.231 -4.605 1.185 1.00 0.00 N ATOM 174 CA CYS A 15 9.322 -5.531 2.308 1.00 0.00 C ATOM 175 C CYS A 15 8.478 -6.777 2.056 1.00 0.00 C ATOM 176 O CYS A 15 7.966 -7.390 2.992 1.00 0.00 O ATOM 177 CB CYS A 15 8.869 -4.846 3.599 1.00 0.00 C ATOM 178 SG CYS A 15 7.155 -4.232 3.552 1.00 0.00 S ATOM 0 H CYS A 15 8.332 -4.130 1.103 1.00 0.00 H new ATOM 0 HA CYS A 15 10.364 -5.835 2.412 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.969 -5.549 4.426 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.537 -4.011 3.808 1.00 0.00 H new ATOM 0 HG CYS A 15 6.864 -3.670 4.688 1.00 0.00 H new ATOM 183 N GLU A 16 8.338 -7.144 0.786 1.00 0.00 N ATOM 184 CA GLU A 16 7.556 -8.316 0.412 1.00 0.00 C ATOM 185 C GLU A 16 6.351 -8.483 1.334 1.00 0.00 C ATOM 186 O GLU A 16 5.926 -9.602 1.622 1.00 0.00 O ATOM 187 CB GLU A 16 8.426 -9.573 0.458 1.00 0.00 C ATOM 188 CG GLU A 16 7.943 -10.682 -0.463 1.00 0.00 C ATOM 189 CD GLU A 16 8.350 -10.459 -1.906 1.00 0.00 C ATOM 190 OE1 GLU A 16 8.296 -9.298 -2.365 1.00 0.00 O ATOM 191 OE2 GLU A 16 8.721 -11.444 -2.577 1.00 0.00 O ATOM 0 H GLU A 16 8.756 -6.647 -0.001 1.00 0.00 H new ATOM 0 HA GLU A 16 7.195 -8.170 -0.606 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.448 -9.307 0.188 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.454 -9.948 1.481 1.00 0.00 H new ATOM 0 HG2 GLU A 16 8.344 -11.635 -0.119 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.857 -10.753 -0.402 1.00 0.00 H new ATOM 198 N LYS A 17 5.806 -7.362 1.795 1.00 0.00 N ATOM 199 CA LYS A 17 4.651 -7.381 2.684 1.00 0.00 C ATOM 200 C LYS A 17 3.370 -7.068 1.918 1.00 0.00 C ATOM 201 O LYS A 17 3.273 -6.043 1.243 1.00 0.00 O ATOM 202 CB LYS A 17 4.838 -6.373 3.819 1.00 0.00 C ATOM 203 CG LYS A 17 3.877 -6.576 4.978 1.00 0.00 C ATOM 204 CD LYS A 17 4.226 -5.680 6.155 1.00 0.00 C ATOM 205 CE LYS A 17 5.194 -6.364 7.108 1.00 0.00 C ATOM 206 NZ LYS A 17 6.600 -6.283 6.622 1.00 0.00 N ATOM 0 H LYS A 17 6.147 -6.428 1.567 1.00 0.00 H new ATOM 0 HA LYS A 17 4.566 -8.382 3.106 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.861 -6.442 4.190 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.709 -5.365 3.424 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.859 -6.366 4.649 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.901 -7.619 5.294 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.668 -4.753 5.790 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.316 -5.410 6.691 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.123 -5.901 8.092 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.910 -7.410 7.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.235 -6.102 7.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.863 -7.181 6.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.685 -5.509 5.932 1.00 0.00 H new ATOM 220 N SER A 18 2.388 -7.957 2.027 1.00 0.00 N ATOM 221 CA SER A 18 1.113 -7.776 1.343 1.00 0.00 C ATOM 222 C SER A 18 0.017 -7.385 2.330 1.00 0.00 C ATOM 223 O SER A 18 0.092 -7.703 3.517 1.00 0.00 O ATOM 224 CB SER A 18 0.718 -9.058 0.607 1.00 0.00 C ATOM 225 OG SER A 18 0.427 -10.101 1.521 1.00 0.00 O ATOM 0 H SER A 18 2.451 -8.810 2.583 1.00 0.00 H new ATOM 0 HA SER A 18 1.229 -6.970 0.618 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.152 -8.867 -0.021 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.528 -9.365 -0.055 1.00 0.00 H new ATOM 0 HG SER A 18 0.176 -10.909 1.026 1.00 0.00 H new ATOM 231 N PHE A 19 -1.001 -6.693 1.830 1.00 0.00 N ATOM 232 CA PHE A 19 -2.113 -6.257 2.666 1.00 0.00 C ATOM 233 C PHE A 19 -3.449 -6.662 2.050 1.00 0.00 C ATOM 234 O PHE A 19 -3.637 -6.575 0.837 1.00 0.00 O ATOM 235 CB PHE A 19 -2.068 -4.740 2.861 1.00 0.00 C ATOM 236 CG PHE A 19 -0.874 -4.271 3.642 1.00 0.00 C ATOM 237 CD1 PHE A 19 0.408 -4.449 3.147 1.00 0.00 C ATOM 238 CD2 PHE A 19 -1.033 -3.651 4.871 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.508 -4.019 3.863 1.00 0.00 C ATOM 240 CE2 PHE A 19 0.064 -3.219 5.592 1.00 0.00 C ATOM 241 CZ PHE A 19 1.336 -3.402 5.087 1.00 0.00 C ATOM 0 H PHE A 19 -1.079 -6.422 0.850 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.018 -6.745 3.636 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.066 -4.256 1.884 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.976 -4.421 3.373 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.549 -4.930 2.190 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.026 -3.504 5.270 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.502 -4.165 3.466 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.074 -2.739 6.550 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.195 -3.063 5.648 1.00 0.00 H new ATOM 251 N SER A 20 -4.373 -7.107 2.896 1.00 0.00 N ATOM 252 CA SER A 20 -5.690 -7.530 2.436 1.00 0.00 C ATOM 253 C SER A 20 -6.343 -6.446 1.584 1.00 0.00 C ATOM 254 O SER A 20 -6.814 -6.711 0.478 1.00 0.00 O ATOM 255 CB SER A 20 -6.588 -7.866 3.629 1.00 0.00 C ATOM 256 OG SER A 20 -7.698 -8.650 3.227 1.00 0.00 O ATOM 0 H SER A 20 -4.233 -7.184 3.903 1.00 0.00 H new ATOM 0 HA SER A 20 -5.563 -8.422 1.823 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.012 -8.404 4.381 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.939 -6.945 4.095 1.00 0.00 H new ATOM 0 HG SER A 20 -8.255 -8.853 4.007 1.00 0.00 H new ATOM 262 N GLU A 21 -6.365 -5.224 2.107 1.00 0.00 N ATOM 263 CA GLU A 21 -6.960 -4.099 1.395 1.00 0.00 C ATOM 264 C GLU A 21 -5.970 -3.500 0.401 1.00 0.00 C ATOM 265 O GLU A 21 -4.757 -3.638 0.557 1.00 0.00 O ATOM 266 CB GLU A 21 -7.420 -3.026 2.384 1.00 0.00 C ATOM 267 CG GLU A 21 -8.837 -3.233 2.892 1.00 0.00 C ATOM 268 CD GLU A 21 -9.390 -2.008 3.594 1.00 0.00 C ATOM 269 OE1 GLU A 21 -8.583 -1.178 4.064 1.00 0.00 O ATOM 270 OE2 GLU A 21 -10.629 -1.879 3.673 1.00 0.00 O ATOM 0 H GLU A 21 -5.978 -4.988 3.021 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.825 -4.468 0.843 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.737 -3.010 3.234 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.354 -2.050 1.904 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.485 -3.491 2.054 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.853 -4.079 3.579 1.00 0.00 H new ATOM 277 N ASP A 22 -6.497 -2.834 -0.621 1.00 0.00 N ATOM 278 CA ASP A 22 -5.661 -2.212 -1.641 1.00 0.00 C ATOM 279 C ASP A 22 -5.173 -0.842 -1.182 1.00 0.00 C ATOM 280 O ASP A 22 -4.032 -0.459 -1.443 1.00 0.00 O ATOM 281 CB ASP A 22 -6.435 -2.079 -2.954 1.00 0.00 C ATOM 282 CG ASP A 22 -7.748 -1.342 -2.779 1.00 0.00 C ATOM 283 OD1 ASP A 22 -8.725 -1.971 -2.320 1.00 0.00 O ATOM 284 OD2 ASP A 22 -7.799 -0.137 -3.100 1.00 0.00 O ATOM 0 H ASP A 22 -7.499 -2.711 -0.765 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.793 -2.851 -1.804 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -5.820 -1.552 -3.683 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -6.630 -3.072 -3.360 1.00 0.00 H new ATOM 289 N ARG A 23 -6.044 -0.107 -0.499 1.00 0.00 N ATOM 290 CA ARG A 23 -5.702 1.222 -0.006 1.00 0.00 C ATOM 291 C ARG A 23 -4.635 1.141 1.081 1.00 0.00 C ATOM 292 O ARG A 23 -3.826 2.056 1.241 1.00 0.00 O ATOM 293 CB ARG A 23 -6.948 1.923 0.539 1.00 0.00 C ATOM 294 CG ARG A 23 -7.594 1.195 1.707 1.00 0.00 C ATOM 295 CD ARG A 23 -8.824 1.933 2.211 1.00 0.00 C ATOM 296 NE ARG A 23 -9.938 1.849 1.269 1.00 0.00 N ATOM 297 CZ ARG A 23 -11.066 2.538 1.401 1.00 0.00 C ATOM 298 NH1 ARG A 23 -11.229 3.358 2.430 1.00 0.00 N ATOM 299 NH2 ARG A 23 -12.033 2.407 0.503 1.00 0.00 N ATOM 0 H ARG A 23 -6.992 -0.409 -0.274 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.303 1.800 -0.840 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.679 2.931 0.854 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.678 2.024 -0.264 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.873 0.187 1.400 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.872 1.092 2.517 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.129 1.516 3.171 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.573 2.980 2.383 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.844 1.227 0.466 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.487 3.461 3.123 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.096 3.886 2.529 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.911 1.777 -0.290 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.899 2.936 0.605 1.00 0.00 H new ATOM 313 N LEU A 24 -4.638 0.041 1.825 1.00 0.00 N ATOM 314 CA LEU A 24 -3.670 -0.160 2.898 1.00 0.00 C ATOM 315 C LEU A 24 -2.256 -0.285 2.339 1.00 0.00 C ATOM 316 O LEU A 24 -1.379 0.518 2.659 1.00 0.00 O ATOM 317 CB LEU A 24 -4.024 -1.411 3.703 1.00 0.00 C ATOM 318 CG LEU A 24 -5.212 -1.281 4.657 1.00 0.00 C ATOM 319 CD1 LEU A 24 -5.469 -2.599 5.373 1.00 0.00 C ATOM 320 CD2 LEU A 24 -4.970 -0.165 5.662 1.00 0.00 C ATOM 0 H LEU A 24 -5.300 -0.726 1.705 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.706 0.709 3.554 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.232 -2.222 3.004 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.149 -1.706 4.282 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.097 -1.030 4.072 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.318 -2.487 6.048 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.688 -3.375 4.639 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.585 -2.880 5.946 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.826 -0.087 6.333 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.074 -0.385 6.242 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.837 0.779 5.133 1.00 0.00 H new ATOM 332 N ILE A 25 -2.043 -1.294 1.501 1.00 0.00 N ATOM 333 CA ILE A 25 -0.737 -1.521 0.896 1.00 0.00 C ATOM 334 C ILE A 25 -0.163 -0.228 0.326 1.00 0.00 C ATOM 335 O ILE A 25 1.036 0.029 0.426 1.00 0.00 O ATOM 336 CB ILE A 25 -0.812 -2.574 -0.226 1.00 0.00 C ATOM 337 CG1 ILE A 25 0.527 -2.664 -0.961 1.00 0.00 C ATOM 338 CG2 ILE A 25 -1.934 -2.236 -1.196 1.00 0.00 C ATOM 339 CD1 ILE A 25 1.638 -3.255 -0.123 1.00 0.00 C ATOM 0 H ILE A 25 -2.758 -1.967 1.226 1.00 0.00 H new ATOM 0 HA ILE A 25 -0.083 -1.889 1.686 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.025 -3.545 0.221 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.399 -3.269 -1.859 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.821 -1.666 -1.288 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.974 -2.989 -1.983 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.884 -2.219 -0.662 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -1.749 -1.258 -1.639 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.557 -3.288 -0.708 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.793 -2.638 0.762 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.366 -4.265 0.182 1.00 0.00 H new ATOM 351 N LYS A 26 -1.029 0.584 -0.271 1.00 0.00 N ATOM 352 CA LYS A 26 -0.610 1.853 -0.855 1.00 0.00 C ATOM 353 C LYS A 26 -0.079 2.797 0.219 1.00 0.00 C ATOM 354 O LYS A 26 1.059 3.261 0.143 1.00 0.00 O ATOM 355 CB LYS A 26 -1.780 2.509 -1.592 1.00 0.00 C ATOM 356 CG LYS A 26 -2.018 1.942 -2.981 1.00 0.00 C ATOM 357 CD LYS A 26 -3.047 2.757 -3.747 1.00 0.00 C ATOM 358 CE LYS A 26 -3.539 2.015 -4.981 1.00 0.00 C ATOM 359 NZ LYS A 26 -4.555 0.981 -4.639 1.00 0.00 N ATOM 0 H LYS A 26 -2.025 0.386 -0.363 1.00 0.00 H new ATOM 0 HA LYS A 26 0.192 1.651 -1.565 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.686 2.387 -0.999 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.593 3.580 -1.673 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.079 1.927 -3.535 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.357 0.909 -2.900 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.892 2.983 -3.096 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.610 3.710 -4.044 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.969 2.727 -5.686 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.694 1.542 -5.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.865 0.498 -5.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.138 0.287 -3.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.373 1.435 -4.185 1.00 0.00 H new ATOM 373 N SER A 27 -0.909 3.076 1.219 1.00 0.00 N ATOM 374 CA SER A 27 -0.523 3.966 2.307 1.00 0.00 C ATOM 375 C SER A 27 0.739 3.461 3.001 1.00 0.00 C ATOM 376 O SER A 27 1.674 4.224 3.245 1.00 0.00 O ATOM 377 CB SER A 27 -1.662 4.090 3.321 1.00 0.00 C ATOM 378 OG SER A 27 -1.487 5.228 4.147 1.00 0.00 O ATOM 0 H SER A 27 -1.853 2.698 1.298 1.00 0.00 H new ATOM 0 HA SER A 27 -0.315 4.948 1.883 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.615 4.161 2.796 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.704 3.192 3.938 1.00 0.00 H new ATOM 0 HG SER A 27 -2.228 5.286 4.785 1.00 0.00 H new ATOM 384 N HIS A 28 0.757 2.170 3.315 1.00 0.00 N ATOM 385 CA HIS A 28 1.903 1.561 3.980 1.00 0.00 C ATOM 386 C HIS A 28 3.209 2.007 3.329 1.00 0.00 C ATOM 387 O HIS A 28 4.059 2.620 3.975 1.00 0.00 O ATOM 388 CB HIS A 28 1.794 0.037 3.939 1.00 0.00 C ATOM 389 CG HIS A 28 3.118 -0.661 3.987 1.00 0.00 C ATOM 390 ND1 HIS A 28 3.681 -1.130 5.155 1.00 0.00 N ATOM 391 CD2 HIS A 28 3.992 -0.970 3.000 1.00 0.00 C ATOM 392 CE1 HIS A 28 4.844 -1.695 4.885 1.00 0.00 C ATOM 393 NE2 HIS A 28 5.056 -1.612 3.584 1.00 0.00 N ATOM 0 H HIS A 28 -0.009 1.525 3.120 1.00 0.00 H new ATOM 0 HA HIS A 28 1.904 1.889 5.019 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.186 -0.298 4.779 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.271 -0.257 3.029 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.264 -1.053 6.083 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.874 -0.752 1.949 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.509 -2.148 5.606 1.00 0.00 H new ATOM 0 HE2 HIS A 28 5.877 -1.967 3.093 1.00 0.00 H new ATOM 401 N ILE A 29 3.362 1.693 2.046 1.00 0.00 N ATOM 402 CA ILE A 29 4.563 2.062 1.308 1.00 0.00 C ATOM 403 C ILE A 29 4.988 3.492 1.627 1.00 0.00 C ATOM 404 O ILE A 29 6.175 3.781 1.772 1.00 0.00 O ATOM 405 CB ILE A 29 4.354 1.927 -0.211 1.00 0.00 C ATOM 406 CG1 ILE A 29 4.019 0.479 -0.575 1.00 0.00 C ATOM 407 CG2 ILE A 29 5.594 2.393 -0.960 1.00 0.00 C ATOM 408 CD1 ILE A 29 3.362 0.333 -1.930 1.00 0.00 C ATOM 0 H ILE A 29 2.669 1.184 1.497 1.00 0.00 H new ATOM 0 HA ILE A 29 5.349 1.374 1.621 1.00 0.00 H new ATOM 0 HB ILE A 29 3.516 2.559 -0.505 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.934 -0.112 -0.559 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.358 0.065 0.187 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.431 2.291 -2.033 1.00 0.00 H new ATOM 0 HG22 ILE A 29 5.793 3.438 -0.721 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.448 1.784 -0.664 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.153 -0.720 -2.122 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.429 0.897 -1.945 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.030 0.717 -2.701 1.00 0.00 H new ATOM 420 N LYS A 30 4.008 4.383 1.736 1.00 0.00 N ATOM 421 CA LYS A 30 4.278 5.783 2.041 1.00 0.00 C ATOM 422 C LYS A 30 4.939 5.925 3.408 1.00 0.00 C ATOM 423 O LYS A 30 6.075 6.388 3.515 1.00 0.00 O ATOM 424 CB LYS A 30 2.980 6.593 2.003 1.00 0.00 C ATOM 425 CG LYS A 30 3.193 8.071 1.725 1.00 0.00 C ATOM 426 CD LYS A 30 2.019 8.905 2.208 1.00 0.00 C ATOM 427 CE LYS A 30 2.083 10.325 1.667 1.00 0.00 C ATOM 428 NZ LYS A 30 0.782 11.034 1.815 1.00 0.00 N ATOM 0 H LYS A 30 3.020 4.160 1.618 1.00 0.00 H new ATOM 0 HA LYS A 30 4.962 6.168 1.285 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.325 6.178 1.236 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.464 6.482 2.957 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.106 8.407 2.217 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.333 8.224 0.655 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.086 8.437 1.895 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.013 8.930 3.298 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.860 10.879 2.193 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.365 10.300 0.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.867 11.998 1.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.045 10.519 1.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.524 11.080 2.822 1.00 0.00 H new ATOM 442 N THR A 31 4.221 5.522 4.452 1.00 0.00 N ATOM 443 CA THR A 31 4.738 5.603 5.812 1.00 0.00 C ATOM 444 C THR A 31 5.975 4.729 5.983 1.00 0.00 C ATOM 445 O THR A 31 7.052 5.221 6.319 1.00 0.00 O ATOM 446 CB THR A 31 3.676 5.178 6.843 1.00 0.00 C ATOM 447 OG1 THR A 31 2.520 6.016 6.730 1.00 0.00 O ATOM 448 CG2 THR A 31 4.232 5.260 8.257 1.00 0.00 C ATOM 0 H THR A 31 3.279 5.136 4.381 1.00 0.00 H new ATOM 0 HA THR A 31 5.006 6.645 5.987 1.00 0.00 H new ATOM 0 HB THR A 31 3.396 4.145 6.639 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.849 5.738 7.388 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.464 4.955 8.968 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.094 4.599 8.348 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.537 6.285 8.469 1.00 0.00 H new ATOM 456 N ASN A 32 5.814 3.431 5.751 1.00 0.00 N ATOM 457 CA ASN A 32 6.919 2.488 5.879 1.00 0.00 C ATOM 458 C ASN A 32 8.102 2.915 5.016 1.00 0.00 C ATOM 459 O ASN A 32 9.239 2.969 5.485 1.00 0.00 O ATOM 460 CB ASN A 32 6.465 1.081 5.482 1.00 0.00 C ATOM 461 CG ASN A 32 5.831 0.331 6.638 1.00 0.00 C ATOM 462 OD1 ASN A 32 4.592 0.681 6.962 1.00 0.00 O flip ATOM 463 ND2 ASN A 32 6.448 -0.554 7.231 1.00 0.00 N flip ATOM 0 H ASN A 32 4.929 3.008 5.473 1.00 0.00 H new ATOM 0 HA ASN A 32 7.237 2.479 6.921 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.750 1.151 4.662 1.00 0.00 H new ATOM 0 HB3 ASN A 32 7.321 0.517 5.112 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.399 -0.790 6.948 1.00 0.00 H new ATOM 0 HD22 ASN A 32 6.008 -1.051 8.005 1.00 0.00 H new ATOM 470 N HIS A 33 7.826 3.218 3.752 1.00 0.00 N ATOM 471 CA HIS A 33 8.867 3.643 2.823 1.00 0.00 C ATOM 472 C HIS A 33 8.574 5.037 2.277 1.00 0.00 C ATOM 473 O HIS A 33 8.042 5.201 1.179 1.00 0.00 O ATOM 474 CB HIS A 33 8.988 2.646 1.669 1.00 0.00 C ATOM 475 CG HIS A 33 8.712 1.230 2.070 1.00 0.00 C ATOM 476 ND1 HIS A 33 9.433 0.569 3.043 1.00 0.00 N ATOM 477 CD2 HIS A 33 7.787 0.348 1.625 1.00 0.00 C ATOM 478 CE1 HIS A 33 8.964 -0.659 3.177 1.00 0.00 C ATOM 479 NE2 HIS A 33 7.964 -0.818 2.329 1.00 0.00 N ATOM 0 H HIS A 33 6.891 3.177 3.347 1.00 0.00 H new ATOM 0 HA HIS A 33 9.812 3.676 3.366 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.295 2.933 0.878 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.993 2.707 1.251 1.00 0.00 H new ATOM 0 HD1 HIS A 33 10.207 0.966 3.576 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.047 0.528 0.859 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.335 -1.406 3.863 1.00 0.00 H new ATOM 487 N PRO A 34 8.928 6.066 3.061 1.00 0.00 N ATOM 488 CA PRO A 34 8.711 7.464 2.677 1.00 0.00 C ATOM 489 C PRO A 34 9.619 7.898 1.531 1.00 0.00 C ATOM 490 O PRO A 34 9.170 8.533 0.578 1.00 0.00 O ATOM 491 CB PRO A 34 9.053 8.239 3.953 1.00 0.00 C ATOM 492 CG PRO A 34 9.992 7.352 4.695 1.00 0.00 C ATOM 493 CD PRO A 34 9.566 5.944 4.382 1.00 0.00 C ATOM 0 HA PRO A 34 7.697 7.635 2.316 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.515 9.199 3.721 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.159 8.449 4.540 1.00 0.00 H new ATOM 0 HG2 PRO A 34 11.022 7.526 4.384 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.946 7.545 5.767 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.417 5.263 4.356 1.00 0.00 H new ATOM 0 HD3 PRO A 34 8.872 5.559 5.129 1.00 0.00 H new ATOM 501 N GLU A 35 10.898 7.550 1.631 1.00 0.00 N ATOM 502 CA GLU A 35 11.868 7.904 0.602 1.00 0.00 C ATOM 503 C GLU A 35 12.526 6.656 0.021 1.00 0.00 C ATOM 504 O GLU A 35 12.969 6.651 -1.127 1.00 0.00 O ATOM 505 CB GLU A 35 12.937 8.837 1.177 1.00 0.00 C ATOM 506 CG GLU A 35 13.864 8.159 2.172 1.00 0.00 C ATOM 507 CD GLU A 35 14.632 9.152 3.024 1.00 0.00 C ATOM 508 OE1 GLU A 35 14.803 10.306 2.579 1.00 0.00 O ATOM 509 OE2 GLU A 35 15.061 8.775 4.134 1.00 0.00 O ATOM 0 H GLU A 35 11.286 7.024 2.414 1.00 0.00 H new ATOM 0 HA GLU A 35 11.338 8.420 -0.199 1.00 0.00 H new ATOM 0 HB2 GLU A 35 13.531 9.244 0.358 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.448 9.680 1.665 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.280 7.505 2.820 1.00 0.00 H new ATOM 0 HG3 GLU A 35 14.569 7.526 1.633 1.00 0.00 H new