USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 176 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 Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -147:sc= 0 (180deg=-0.542) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N TRP A 11 3.622 -2.656 4.690 1.00 0.00 N ATOM 187 CA TRP A 11 3.219 -1.435 3.979 1.00 0.00 C ATOM 188 C TRP A 11 2.085 -1.636 2.955 1.00 0.00 C ATOM 189 O TRP A 11 1.610 -0.665 2.366 1.00 0.00 O ATOM 190 CB TRP A 11 4.465 -0.754 3.393 1.00 0.00 C ATOM 191 CG TRP A 11 5.381 -1.609 2.573 1.00 0.00 C ATOM 192 CD1 TRP A 11 6.490 -2.227 3.038 1.00 0.00 C ATOM 193 CD2 TRP A 11 5.313 -1.920 1.150 1.00 0.00 C ATOM 194 NE1 TRP A 11 7.129 -2.875 1.996 1.00 0.00 N ATOM 195 CE2 TRP A 11 6.454 -2.703 0.805 1.00 0.00 C ATOM 196 CE3 TRP A 11 4.414 -1.601 0.111 1.00 0.00 C ATOM 197 CZ2 TRP A 11 6.700 -3.129 -0.510 1.00 0.00 C ATOM 198 CZ3 TRP A 11 4.636 -2.045 -1.206 1.00 0.00 C ATOM 199 CH2 TRP A 11 5.776 -2.806 -1.519 1.00 0.00 C ATOM 0 HA TRP A 11 2.766 -0.763 4.708 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.136 0.081 2.775 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.041 -0.333 4.217 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.825 -2.216 4.065 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.990 -3.412 2.096 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.540 -1.006 0.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.588 -3.698 -0.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.926 -1.799 -1.982 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.941 -3.142 -2.532 1.00 0.00 H new ATOM 210 N LEU A 12 1.567 -2.858 2.799 1.00 0.00 N ATOM 211 CA LEU A 12 0.417 -3.199 1.947 1.00 0.00 C ATOM 212 C LEU A 12 -0.830 -2.370 2.269 1.00 0.00 C ATOM 213 O LEU A 12 -1.654 -2.125 1.389 1.00 0.00 O ATOM 214 CB LEU A 12 0.059 -4.695 2.102 1.00 0.00 C ATOM 215 CG LEU A 12 0.443 -5.619 0.931 1.00 0.00 C ATOM 216 CD1 LEU A 12 -0.036 -7.052 1.214 1.00 0.00 C ATOM 217 CD2 LEU A 12 -0.175 -5.154 -0.395 1.00 0.00 C ATOM 0 H LEU A 12 1.951 -3.671 3.281 1.00 0.00 H new ATOM 0 HA LEU A 12 0.721 -2.975 0.924 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.542 -5.070 3.005 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.017 -4.774 2.260 1.00 0.00 H new ATOM 0 HG LEU A 12 1.529 -5.586 0.840 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.240 -7.699 0.381 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.432 -7.418 2.128 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.119 -7.056 1.334 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.122 -5.834 -1.193 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.262 -5.149 -0.308 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.175 -4.148 -0.627 1.00 0.00 H new ATOM 229 N TRP A 13 -0.969 -1.929 3.523 1.00 0.00 N ATOM 230 CA TRP A 13 -2.099 -1.109 3.952 1.00 0.00 C ATOM 231 C TRP A 13 -2.149 0.225 3.206 1.00 0.00 C ATOM 232 O TRP A 13 -3.201 0.600 2.692 1.00 0.00 O ATOM 233 CB TRP A 13 -2.053 -0.880 5.459 1.00 0.00 C ATOM 234 CG TRP A 13 -3.279 -0.183 5.958 1.00 0.00 C ATOM 235 CD1 TRP A 13 -4.499 -0.749 6.118 1.00 0.00 C ATOM 236 CD2 TRP A 13 -3.448 1.234 6.259 1.00 0.00 C ATOM 237 NE1 TRP A 13 -5.409 0.220 6.500 1.00 0.00 N ATOM 238 CE2 TRP A 13 -4.816 1.462 6.598 1.00 0.00 C ATOM 239 CE3 TRP A 13 -2.589 2.353 6.249 1.00 0.00 C ATOM 240 CZ2 TRP A 13 -5.303 2.737 6.923 1.00 0.00 C ATOM 241 CZ3 TRP A 13 -3.066 3.636 6.577 1.00 0.00 C ATOM 242 CH2 TRP A 13 -4.416 3.827 6.920 1.00 0.00 C ATOM 0 H TRP A 13 -0.301 -2.132 4.266 1.00 0.00 H new ATOM 0 HA TRP A 13 -3.011 -1.654 3.708 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.948 -1.838 5.968 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.172 -0.288 5.709 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.726 -1.794 5.970 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -6.395 0.039 6.686 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -1.550 2.223 5.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.344 2.879 7.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.391 4.479 6.565 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.772 4.813 7.181 1.00 0.00 H new ATOM 253 N TYR A 14 -1.011 0.915 3.087 1.00 0.00 N ATOM 254 CA TYR A 14 -0.896 2.153 2.309 1.00 0.00 C ATOM 255 C TYR A 14 -1.176 1.910 0.817 1.00 0.00 C ATOM 256 O TYR A 14 -1.712 2.788 0.143 1.00 0.00 O ATOM 257 CB TYR A 14 0.496 2.776 2.494 1.00 0.00 C ATOM 258 CG TYR A 14 0.948 2.883 3.941 1.00 0.00 C ATOM 259 CD1 TYR A 14 0.431 3.881 4.788 1.00 0.00 C ATOM 260 CD2 TYR A 14 1.869 1.949 4.445 1.00 0.00 C ATOM 261 CE1 TYR A 14 0.835 3.935 6.138 1.00 0.00 C ATOM 262 CE2 TYR A 14 2.267 1.985 5.793 1.00 0.00 C ATOM 263 CZ TYR A 14 1.751 2.984 6.646 1.00 0.00 C ATOM 264 OH TYR A 14 2.142 3.027 7.949 1.00 0.00 O ATOM 0 H TYR A 14 -0.138 0.629 3.530 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.648 2.848 2.681 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.223 2.181 1.942 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.497 3.772 2.051 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.274 4.604 4.405 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.276 1.194 3.789 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.444 4.705 6.786 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.963 1.252 6.173 1.00 0.00 H new ATOM 0 HH TYR A 14 2.773 2.298 8.125 1.00 0.00 H new ATOM 274 N ILE A 15 -0.870 0.709 0.306 1.00 0.00 N ATOM 275 CA ILE A 15 -1.168 0.311 -1.081 1.00 0.00 C ATOM 276 C ILE A 15 -2.677 0.136 -1.287 1.00 0.00 C ATOM 277 O ILE A 15 -3.224 0.691 -2.235 1.00 0.00 O ATOM 278 CB ILE A 15 -0.375 -0.937 -1.525 1.00 0.00 C ATOM 279 CG1 ILE A 15 1.132 -0.827 -1.210 1.00 0.00 C ATOM 280 CG2 ILE A 15 -0.589 -1.207 -3.025 1.00 0.00 C ATOM 281 CD1 ILE A 15 1.836 0.426 -1.751 1.00 0.00 C ATOM 0 H ILE A 15 -0.405 -0.021 0.846 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.834 1.123 -1.727 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.761 -1.778 -0.949 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.261 -0.855 -0.128 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.634 -1.706 -1.614 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.023 -2.090 -3.320 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.649 -1.375 -3.217 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.247 -0.347 -3.602 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.889 0.400 -1.472 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.749 0.452 -2.837 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.370 1.316 -1.328 1.00 0.00 H new ATOM 293 N LYS A 16 -3.382 -0.587 -0.406 1.00 0.00 N ATOM 294 CA LYS A 16 -4.852 -0.707 -0.481 1.00 0.00 C ATOM 295 C LYS A 16 -5.552 0.633 -0.218 1.00 0.00 C ATOM 296 O LYS A 16 -6.500 0.973 -0.927 1.00 0.00 O ATOM 297 CB LYS A 16 -5.350 -1.850 0.420 1.00 0.00 C ATOM 298 CG LYS A 16 -5.340 -3.176 -0.371 1.00 0.00 C ATOM 299 CD LYS A 16 -4.596 -4.324 0.318 1.00 0.00 C ATOM 300 CE LYS A 16 -4.362 -5.431 -0.722 1.00 0.00 C ATOM 301 NZ LYS A 16 -4.010 -6.733 -0.100 1.00 0.00 N ATOM 0 H LYS A 16 -2.961 -1.100 0.369 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.124 -0.974 -1.502 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.714 -1.936 1.301 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.358 -1.634 0.775 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.370 -3.484 -0.551 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.885 -2.999 -1.346 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.646 -3.974 0.722 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.178 -4.706 1.157 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.261 -5.552 -1.327 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.562 -5.127 -1.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.863 -7.445 -0.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.137 -6.628 0.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.783 -7.040 0.524 1.00 0.00 H new ATOM 315 N LEU A 17 -5.060 1.431 0.734 1.00 0.00 N ATOM 316 CA LEU A 17 -5.573 2.775 1.006 1.00 0.00 C ATOM 317 C LEU A 17 -5.333 3.736 -0.173 1.00 0.00 C ATOM 318 O LEU A 17 -6.166 4.608 -0.399 1.00 0.00 O ATOM 319 CB LEU A 17 -4.991 3.332 2.317 1.00 0.00 C ATOM 320 CG LEU A 17 -5.525 4.752 2.626 1.00 0.00 C ATOM 321 CD1 LEU A 17 -6.002 4.905 4.063 1.00 0.00 C ATOM 322 CD2 LEU A 17 -4.453 5.817 2.380 1.00 0.00 C ATOM 0 H LEU A 17 -4.288 1.159 1.342 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.653 2.692 1.127 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.242 2.662 3.140 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.903 3.360 2.249 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.370 4.892 1.952 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.365 5.921 4.220 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.809 4.198 4.256 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.175 4.706 4.744 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.860 6.802 2.606 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.594 5.623 3.022 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.141 5.785 1.336 1.00 0.00 H new ATOM 334 N PHE A 18 -4.271 3.570 -0.967 1.00 0.00 N ATOM 335 CA PHE A 18 -4.040 4.397 -2.158 1.00 0.00 C ATOM 336 C PHE A 18 -5.260 4.423 -3.093 1.00 0.00 C ATOM 337 O PHE A 18 -5.607 5.490 -3.580 1.00 0.00 O ATOM 338 CB PHE A 18 -2.762 3.982 -2.895 1.00 0.00 C ATOM 339 CG PHE A 18 -2.532 4.704 -4.211 1.00 0.00 C ATOM 340 CD1 PHE A 18 -2.645 6.107 -4.302 1.00 0.00 C ATOM 341 CD2 PHE A 18 -2.239 3.957 -5.368 1.00 0.00 C ATOM 342 CE1 PHE A 18 -2.444 6.756 -5.531 1.00 0.00 C ATOM 343 CE2 PHE A 18 -2.056 4.604 -6.603 1.00 0.00 C ATOM 344 CZ PHE A 18 -2.157 6.003 -6.680 1.00 0.00 C ATOM 0 H PHE A 18 -3.552 2.865 -0.805 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.894 5.420 -1.810 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.907 4.161 -2.243 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.799 2.909 -3.085 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.887 6.685 -3.422 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.154 2.882 -5.307 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.510 7.832 -5.592 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.838 4.027 -7.490 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.013 6.501 -7.627 1.00 0.00 H new ATOM 354 N ILE A 19 -5.971 3.306 -3.281 1.00 0.00 N ATOM 355 CA ILE A 19 -7.213 3.262 -4.072 1.00 0.00 C ATOM 356 C ILE A 19 -8.387 3.976 -3.351 1.00 0.00 C ATOM 357 O ILE A 19 -9.262 4.565 -3.989 1.00 0.00 O ATOM 358 CB ILE A 19 -7.596 1.800 -4.413 1.00 0.00 C ATOM 359 CG1 ILE A 19 -6.550 1.042 -5.272 1.00 0.00 C ATOM 360 CG2 ILE A 19 -8.947 1.776 -5.151 1.00 0.00 C ATOM 361 CD1 ILE A 19 -5.330 0.517 -4.513 1.00 0.00 C ATOM 0 H ILE A 19 -5.704 2.403 -2.889 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.022 3.801 -5.000 1.00 0.00 H new ATOM 0 HB ILE A 19 -7.648 1.282 -3.455 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.045 0.200 -5.756 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.205 1.707 -6.064 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -9.213 0.746 -5.389 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.717 2.212 -4.515 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -8.869 2.353 -6.072 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.663 0.004 -5.206 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.802 1.351 -4.052 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.655 -0.179 -3.740 1.00 0.00 H new ATOM 373 N MET A 20 -8.412 3.956 -2.019 1.00 0.00 N ATOM 374 CA MET A 20 -9.451 4.584 -1.192 1.00 0.00 C ATOM 375 C MET A 20 -9.339 6.120 -1.181 1.00 0.00 C ATOM 376 O MET A 20 -10.344 6.807 -1.374 1.00 0.00 O ATOM 377 CB MET A 20 -9.389 4.020 0.239 1.00 0.00 C ATOM 378 CG MET A 20 -9.670 2.509 0.291 1.00 0.00 C ATOM 379 SD MET A 20 -11.431 2.088 0.373 1.00 0.00 S ATOM 380 CE MET A 20 -11.658 2.186 2.172 1.00 0.00 C ATOM 0 H MET A 20 -7.692 3.491 -1.467 1.00 0.00 H new ATOM 0 HA MET A 20 -10.419 4.344 -1.633 1.00 0.00 H new ATOM 0 HB2 MET A 20 -8.404 4.217 0.661 1.00 0.00 H new ATOM 0 HB3 MET A 20 -10.114 4.542 0.863 1.00 0.00 H new ATOM 0 HG2 MET A 20 -9.235 2.039 -0.591 1.00 0.00 H new ATOM 0 HG3 MET A 20 -9.165 2.086 1.159 1.00 0.00 H new ATOM 0 HE1 MET A 20 -12.694 1.955 2.421 1.00 0.00 H new ATOM 0 HE2 MET A 20 -10.999 1.469 2.661 1.00 0.00 H new ATOM 0 HE3 MET A 20 -11.418 3.192 2.515 1.00 0.00 H new ATOM 390 N ILE A 21 -8.131 6.672 -0.985 1.00 0.00 N ATOM 391 CA ILE A 21 -7.864 8.126 -1.001 1.00 0.00 C ATOM 392 C ILE A 21 -8.145 8.759 -2.375 1.00 0.00 C ATOM 393 O ILE A 21 -8.768 9.821 -2.448 1.00 0.00 O ATOM 394 CB ILE A 21 -6.440 8.449 -0.475 1.00 0.00 C ATOM 395 CG1 ILE A 21 -6.214 9.974 -0.380 1.00 0.00 C ATOM 396 CG2 ILE A 21 -5.324 7.804 -1.308 1.00 0.00 C ATOM 397 CD1 ILE A 21 -4.921 10.361 0.350 1.00 0.00 C ATOM 0 H ILE A 21 -7.296 6.114 -0.808 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.569 8.589 -0.310 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.386 8.013 0.522 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.192 10.393 -1.386 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.061 10.427 0.135 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.355 8.070 -0.886 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.440 6.720 -1.295 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.383 8.163 -2.336 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -4.830 11.447 0.378 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.948 9.973 1.368 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.065 9.938 -0.177 1.00 0.00 H new ATOM 409 N VAL A 22 -7.732 8.107 -3.469 1.00 0.00 N ATOM 410 CA VAL A 22 -7.990 8.567 -4.848 1.00 0.00 C ATOM 411 C VAL A 22 -9.459 8.439 -5.264 1.00 0.00 C ATOM 412 O VAL A 22 -9.949 9.279 -6.016 1.00 0.00 O ATOM 413 CB VAL A 22 -7.117 7.820 -5.875 1.00 0.00 C ATOM 414 CG1 VAL A 22 -5.631 8.064 -5.652 1.00 0.00 C ATOM 415 CG2 VAL A 22 -7.400 6.326 -5.938 1.00 0.00 C ATOM 0 H VAL A 22 -7.203 7.236 -3.426 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.728 9.625 -4.843 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.397 8.241 -6.841 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.056 7.517 -6.400 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.420 9.130 -5.740 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.351 7.720 -4.656 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.750 5.864 -6.681 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.211 5.878 -4.962 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.441 6.164 -6.216 1.00 0.00 H new ATOM 425 N GLY A 23 -10.157 7.391 -4.811 1.00 0.00 N ATOM 426 CA GLY A 23 -11.490 6.975 -5.256 1.00 0.00 C ATOM 427 C GLY A 23 -11.611 6.867 -6.781 1.00 0.00 C ATOM 428 O GLY A 23 -11.278 5.836 -7.365 1.00 0.00 O ATOM 0 H GLY A 23 -9.786 6.778 -4.085 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.730 6.010 -4.810 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.228 7.689 -4.889 1.00 0.00 H new ATOM 432 N GLY A 24 -12.048 7.945 -7.437 1.00 0.00 N ATOM 433 CA GLY A 24 -12.176 8.032 -8.896 1.00 0.00 C ATOM 434 C GLY A 24 -10.845 8.179 -9.649 1.00 0.00 C ATOM 435 O GLY A 24 -10.758 7.762 -10.805 1.00 0.00 O ATOM 0 H GLY A 24 -12.329 8.801 -6.959 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.685 7.138 -9.256 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.813 8.882 -9.141 1.00 0.00 H new ATOM 439 N LEU A 25 -9.791 8.724 -9.018 1.00 0.00 N ATOM 440 CA LEU A 25 -8.480 8.921 -9.671 1.00 0.00 C ATOM 441 C LEU A 25 -7.639 7.625 -9.755 1.00 0.00 C ATOM 442 O LEU A 25 -6.524 7.653 -10.274 1.00 0.00 O ATOM 443 CB LEU A 25 -7.660 10.081 -9.047 1.00 0.00 C ATOM 444 CG LEU A 25 -8.423 11.282 -8.459 1.00 0.00 C ATOM 445 CD1 LEU A 25 -7.424 12.295 -7.900 1.00 0.00 C ATOM 446 CD2 LEU A 25 -9.311 11.982 -9.490 1.00 0.00 C ATOM 0 H LEU A 25 -9.820 9.039 -8.048 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.720 9.210 -10.694 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.040 9.661 -8.255 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.984 10.460 -9.814 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.071 10.895 -7.673 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.963 13.146 -7.483 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.828 11.825 -7.118 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.767 12.638 -8.700 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.824 12.820 -9.019 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.695 12.349 -10.311 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.047 11.276 -9.875 1.00 0.00 H new ATOM 458 N VAL A 26 -8.159 6.484 -9.273 1.00 0.00 N ATOM 459 CA VAL A 26 -7.491 5.164 -9.242 1.00 0.00 C ATOM 460 C VAL A 26 -6.910 4.730 -10.593 1.00 0.00 C ATOM 461 O VAL A 26 -5.830 4.140 -10.653 1.00 0.00 O ATOM 462 CB VAL A 26 -8.448 4.088 -8.678 1.00 0.00 C ATOM 463 CG1 VAL A 26 -9.659 3.781 -9.568 1.00 0.00 C ATOM 464 CG2 VAL A 26 -7.707 2.782 -8.392 1.00 0.00 C ATOM 0 H VAL A 26 -9.098 6.451 -8.876 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.635 5.271 -8.576 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.830 4.525 -7.755 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.274 3.016 -9.094 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -10.249 4.687 -9.705 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.316 3.421 -10.538 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -8.407 2.046 -7.997 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -7.266 2.405 -9.314 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.919 2.963 -7.661 1.00 0.00 H new ATOM 474 N LYS A 27 -7.604 5.064 -11.687 1.00 0.00 N ATOM 475 CA LYS A 27 -7.211 4.764 -13.073 1.00 0.00 C ATOM 476 C LYS A 27 -5.943 5.503 -13.543 1.00 0.00 C ATOM 477 O LYS A 27 -5.329 5.065 -14.520 1.00 0.00 O ATOM 478 CB LYS A 27 -8.399 5.077 -13.997 1.00 0.00 C ATOM 479 CG LYS A 27 -9.498 4.010 -13.862 1.00 0.00 C ATOM 480 CD LYS A 27 -10.814 4.368 -14.568 1.00 0.00 C ATOM 481 CE LYS A 27 -10.740 4.370 -16.104 1.00 0.00 C ATOM 482 NZ LYS A 27 -10.246 5.658 -16.663 1.00 0.00 N ATOM 0 H LYS A 27 -8.488 5.570 -11.632 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.952 3.706 -13.116 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.807 6.057 -13.751 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.058 5.124 -15.031 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.126 3.069 -14.267 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.700 3.845 -12.804 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -11.582 3.660 -14.256 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -11.134 5.354 -14.232 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.084 3.563 -16.431 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -11.730 4.160 -16.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.706 5.838 -17.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.471 6.431 -16.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.216 5.606 -16.797 1.00 0.00 H new ATOM 496 N LYS A 28 -5.545 6.582 -12.851 1.00 0.00 N ATOM 497 CA LYS A 28 -4.490 7.552 -13.219 1.00 0.00 C ATOM 498 C LYS A 28 -4.504 7.926 -14.718 1.00 0.00 C ATOM 499 O LYS A 28 -3.432 7.984 -15.365 1.00 0.00 O ATOM 500 CB LYS A 28 -3.127 7.077 -12.677 1.00 0.00 C ATOM 501 CG LYS A 28 -3.099 7.109 -11.139 1.00 0.00 C ATOM 502 CD LYS A 28 -1.671 7.086 -10.586 1.00 0.00 C ATOM 503 CE LYS A 28 -1.018 5.702 -10.711 1.00 0.00 C ATOM 504 NZ LYS A 28 0.215 5.594 -9.883 1.00 0.00 N ATOM 505 OXT LYS A 28 -5.608 8.218 -15.235 1.00 0.00 O ATOM 0 H LYS A 28 -5.978 6.820 -11.959 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.703 8.503 -12.731 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.927 6.064 -13.026 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.334 7.713 -13.071 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.609 8.006 -10.787 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.652 6.254 -10.749 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.066 7.820 -11.119 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.685 7.385 -9.538 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.730 4.936 -10.404 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.772 5.509 -11.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.626 4.645 -9.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.904 6.309 -10.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.023 5.753 -8.883 1.00 0.00 H new