USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N TRP A 11 3.554 -4.127 3.049 1.00 0.00 N ATOM 187 CA TRP A 11 3.479 -3.316 1.830 1.00 0.00 C ATOM 188 C TRP A 11 2.065 -3.277 1.229 1.00 0.00 C ATOM 189 O TRP A 11 1.667 -2.242 0.697 1.00 0.00 O ATOM 190 CB TRP A 11 4.504 -3.786 0.792 1.00 0.00 C ATOM 191 CG TRP A 11 5.932 -3.436 1.083 1.00 0.00 C ATOM 192 CD1 TRP A 11 6.737 -3.980 2.026 1.00 0.00 C ATOM 193 CD2 TRP A 11 6.739 -2.437 0.399 1.00 0.00 C ATOM 194 NE1 TRP A 11 7.990 -3.394 1.959 1.00 0.00 N ATOM 195 CE2 TRP A 11 8.043 -2.424 0.975 1.00 0.00 C ATOM 196 CE3 TRP A 11 6.484 -1.543 -0.660 1.00 0.00 C ATOM 197 CZ2 TRP A 11 9.047 -1.555 0.519 1.00 0.00 C ATOM 198 CZ3 TRP A 11 7.481 -0.672 -1.133 1.00 0.00 C ATOM 199 CH2 TRP A 11 8.761 -0.675 -0.544 1.00 0.00 C ATOM 0 HA TRP A 11 3.724 -2.294 2.120 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.427 -4.869 0.697 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.235 -3.361 -0.175 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.447 -4.752 2.723 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.775 -3.646 2.560 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.505 -1.527 -1.116 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.025 -1.561 0.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.265 0.001 -1.950 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.524 -0.002 -0.908 1.00 0.00 H new ATOM 210 N LEU A 12 1.272 -4.349 1.390 1.00 0.00 N ATOM 211 CA LEU A 12 -0.126 -4.414 0.944 1.00 0.00 C ATOM 212 C LEU A 12 -0.973 -3.259 1.501 1.00 0.00 C ATOM 213 O LEU A 12 -1.885 -2.797 0.818 1.00 0.00 O ATOM 214 CB LEU A 12 -0.783 -5.753 1.338 1.00 0.00 C ATOM 215 CG LEU A 12 -0.048 -7.042 0.928 1.00 0.00 C ATOM 216 CD1 LEU A 12 -0.880 -8.267 1.306 1.00 0.00 C ATOM 217 CD2 LEU A 12 0.269 -7.111 -0.566 1.00 0.00 C ATOM 0 H LEU A 12 1.591 -5.207 1.841 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.096 -4.329 -0.142 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.906 -5.764 2.421 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.782 -5.780 0.903 1.00 0.00 H new ATOM 0 HG LEU A 12 0.899 -7.031 1.467 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.350 -9.172 1.011 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.044 -8.277 2.384 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.841 -8.226 0.793 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.787 -8.045 -0.785 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.658 -7.068 -1.137 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.905 -6.270 -0.842 1.00 0.00 H new ATOM 229 N TRP A 13 -0.663 -2.762 2.703 1.00 0.00 N ATOM 230 CA TRP A 13 -1.373 -1.644 3.333 1.00 0.00 C ATOM 231 C TRP A 13 -1.297 -0.364 2.500 1.00 0.00 C ATOM 232 O TRP A 13 -2.330 0.212 2.171 1.00 0.00 O ATOM 233 CB TRP A 13 -0.831 -1.399 4.742 1.00 0.00 C ATOM 234 CG TRP A 13 -1.617 -0.396 5.533 1.00 0.00 C ATOM 235 CD1 TRP A 13 -2.760 -0.652 6.210 1.00 0.00 C ATOM 236 CD2 TRP A 13 -1.361 1.034 5.701 1.00 0.00 C ATOM 237 NE1 TRP A 13 -3.227 0.517 6.786 1.00 0.00 N ATOM 238 CE2 TRP A 13 -2.404 1.587 6.503 1.00 0.00 C ATOM 239 CE3 TRP A 13 -0.360 1.923 5.253 1.00 0.00 C ATOM 240 CZ2 TRP A 13 -2.452 2.948 6.843 1.00 0.00 C ATOM 241 CZ3 TRP A 13 -0.398 3.291 5.585 1.00 0.00 C ATOM 242 CH2 TRP A 13 -1.437 3.804 6.383 1.00 0.00 C ATOM 0 H TRP A 13 0.098 -3.130 3.273 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.425 -1.922 3.396 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -0.818 -2.344 5.284 1.00 0.00 H new ATOM 0 HB3 TRP A 13 0.202 -1.059 4.669 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.235 -1.619 6.289 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -4.075 0.579 7.350 1.00 0.00 H new ATOM 0 HE3 TRP A 13 0.449 1.547 4.645 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -3.258 3.332 7.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.377 3.952 5.224 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.454 4.853 6.641 1.00 0.00 H new ATOM 253 N TYR A 14 -0.089 0.060 2.111 1.00 0.00 N ATOM 254 CA TYR A 14 0.117 1.231 1.251 1.00 0.00 C ATOM 255 C TYR A 14 -0.523 1.049 -0.132 1.00 0.00 C ATOM 256 O TYR A 14 -1.044 2.010 -0.700 1.00 0.00 O ATOM 257 CB TYR A 14 1.616 1.521 1.089 1.00 0.00 C ATOM 258 CG TYR A 14 2.371 1.689 2.393 1.00 0.00 C ATOM 259 CD1 TYR A 14 2.359 2.921 3.074 1.00 0.00 C ATOM 260 CD2 TYR A 14 3.080 0.598 2.928 1.00 0.00 C ATOM 261 CE1 TYR A 14 3.057 3.062 4.289 1.00 0.00 C ATOM 262 CE2 TYR A 14 3.779 0.730 4.142 1.00 0.00 C ATOM 263 CZ TYR A 14 3.771 1.966 4.827 1.00 0.00 C ATOM 264 OH TYR A 14 4.454 2.090 5.998 1.00 0.00 O ATOM 0 H TYR A 14 0.778 -0.402 2.386 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.369 2.076 1.739 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.071 0.708 0.523 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.735 2.428 0.496 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.814 3.759 2.664 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.088 -0.346 2.404 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.047 4.008 4.810 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.320 -0.111 4.549 1.00 0.00 H new ATOM 0 HH TYR A 14 4.885 1.237 6.217 1.00 0.00 H new ATOM 274 N ILE A 15 -0.525 -0.180 -0.664 1.00 0.00 N ATOM 275 CA ILE A 15 -1.149 -0.491 -1.962 1.00 0.00 C ATOM 276 C ILE A 15 -2.677 -0.380 -1.864 1.00 0.00 C ATOM 277 O ILE A 15 -3.298 0.263 -2.704 1.00 0.00 O ATOM 278 CB ILE A 15 -0.696 -1.864 -2.509 1.00 0.00 C ATOM 279 CG1 ILE A 15 0.842 -1.978 -2.639 1.00 0.00 C ATOM 280 CG2 ILE A 15 -1.372 -2.148 -3.861 1.00 0.00 C ATOM 281 CD1 ILE A 15 1.514 -1.088 -3.697 1.00 0.00 C ATOM 0 H ILE A 15 -0.096 -0.987 -0.210 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.808 0.249 -2.685 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.007 -2.615 -1.783 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.283 -1.746 -1.670 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.089 -3.016 -2.862 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.044 -3.118 -4.235 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.454 -2.156 -3.732 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.097 -1.372 -4.575 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.590 -1.261 -3.688 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.116 -1.330 -4.682 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.314 -0.041 -3.472 1.00 0.00 H new ATOM 293 N LYS A 16 -3.300 -0.960 -0.832 1.00 0.00 N ATOM 294 CA LYS A 16 -4.747 -0.831 -0.573 1.00 0.00 C ATOM 295 C LYS A 16 -5.132 0.628 -0.288 1.00 0.00 C ATOM 296 O LYS A 16 -6.107 1.133 -0.849 1.00 0.00 O ATOM 297 CB LYS A 16 -5.165 -1.772 0.568 1.00 0.00 C ATOM 298 CG LYS A 16 -5.554 -3.166 0.034 1.00 0.00 C ATOM 299 CD LYS A 16 -4.975 -4.305 0.881 1.00 0.00 C ATOM 300 CE LYS A 16 -5.707 -5.630 0.606 1.00 0.00 C ATOM 301 NZ LYS A 16 -4.887 -6.598 -0.172 1.00 0.00 N ATOM 0 H LYS A 16 -2.815 -1.537 -0.145 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.292 -1.129 -1.469 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.346 -1.869 1.280 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.007 -1.340 1.108 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.640 -3.252 0.011 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.204 -3.268 -0.993 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.913 -4.421 0.663 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.057 -4.054 1.938 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.992 -6.084 1.555 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.628 -5.423 0.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.432 -7.470 -0.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.635 -6.180 -1.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.019 -6.821 0.356 1.00 0.00 H new ATOM 315 N LEU A 17 -4.341 1.331 0.526 1.00 0.00 N ATOM 316 CA LEU A 17 -4.510 2.756 0.827 1.00 0.00 C ATOM 317 C LEU A 17 -4.368 3.655 -0.408 1.00 0.00 C ATOM 318 O LEU A 17 -5.057 4.668 -0.473 1.00 0.00 O ATOM 319 CB LEU A 17 -3.552 3.180 1.952 1.00 0.00 C ATOM 320 CG LEU A 17 -3.762 4.651 2.380 1.00 0.00 C ATOM 321 CD1 LEU A 17 -3.878 4.784 3.894 1.00 0.00 C ATOM 322 CD2 LEU A 17 -2.615 5.544 1.906 1.00 0.00 C ATOM 0 H LEU A 17 -3.544 0.914 1.007 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.535 2.892 1.171 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.697 2.529 2.814 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.523 3.044 1.620 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.693 4.973 1.913 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.025 5.832 4.157 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.727 4.199 4.247 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.965 4.417 4.363 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.797 6.570 2.225 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.678 5.191 2.336 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.551 5.508 0.818 1.00 0.00 H new ATOM 334 N PHE A 18 -3.554 3.296 -1.407 1.00 0.00 N ATOM 335 CA PHE A 18 -3.452 4.058 -2.658 1.00 0.00 C ATOM 336 C PHE A 18 -4.831 4.288 -3.299 1.00 0.00 C ATOM 337 O PHE A 18 -5.098 5.395 -3.747 1.00 0.00 O ATOM 338 CB PHE A 18 -2.459 3.409 -3.636 1.00 0.00 C ATOM 339 CG PHE A 18 -2.395 4.049 -5.017 1.00 0.00 C ATOM 340 CD1 PHE A 18 -2.334 5.450 -5.176 1.00 0.00 C ATOM 341 CD2 PHE A 18 -2.408 3.228 -6.161 1.00 0.00 C ATOM 342 CE1 PHE A 18 -2.263 6.017 -6.461 1.00 0.00 C ATOM 343 CE2 PHE A 18 -2.350 3.796 -7.448 1.00 0.00 C ATOM 344 CZ PHE A 18 -2.272 5.192 -7.597 1.00 0.00 C ATOM 0 H PHE A 18 -2.951 2.474 -1.373 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.054 5.042 -2.408 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.464 3.440 -3.192 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.723 2.358 -3.752 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.342 6.090 -4.306 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.463 2.155 -6.050 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.201 7.089 -6.574 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.365 3.160 -8.320 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.219 5.629 -8.583 1.00 0.00 H new ATOM 354 N ILE A 19 -5.744 3.310 -3.267 1.00 0.00 N ATOM 355 CA ILE A 19 -7.123 3.473 -3.759 1.00 0.00 C ATOM 356 C ILE A 19 -7.970 4.367 -2.818 1.00 0.00 C ATOM 357 O ILE A 19 -8.846 5.110 -3.264 1.00 0.00 O ATOM 358 CB ILE A 19 -7.803 2.097 -3.957 1.00 0.00 C ATOM 359 CG1 ILE A 19 -7.115 1.185 -5.007 1.00 0.00 C ATOM 360 CG2 ILE A 19 -9.271 2.297 -4.377 1.00 0.00 C ATOM 361 CD1 ILE A 19 -5.849 0.463 -4.534 1.00 0.00 C ATOM 0 H ILE A 19 -5.549 2.379 -2.898 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.064 3.975 -4.725 1.00 0.00 H new ATOM 0 HB ILE A 19 -7.720 1.592 -2.995 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.835 0.437 -5.338 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.862 1.791 -5.877 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -9.745 1.325 -4.515 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.799 2.852 -3.601 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -9.309 2.856 -5.312 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.452 -0.145 -5.347 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.102 1.198 -4.233 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.091 -0.178 -3.686 1.00 0.00 H new ATOM 373 N MET A 20 -7.712 4.331 -1.510 1.00 0.00 N ATOM 374 CA MET A 20 -8.430 5.118 -0.496 1.00 0.00 C ATOM 375 C MET A 20 -8.087 6.618 -0.574 1.00 0.00 C ATOM 376 O MET A 20 -8.991 7.455 -0.558 1.00 0.00 O ATOM 377 CB MET A 20 -8.132 4.564 0.909 1.00 0.00 C ATOM 378 CG MET A 20 -8.579 3.103 1.085 1.00 0.00 C ATOM 379 SD MET A 20 -10.335 2.877 1.479 1.00 0.00 S ATOM 380 CE MET A 20 -10.314 3.293 3.248 1.00 0.00 C ATOM 0 H MET A 20 -6.981 3.741 -1.113 1.00 0.00 H new ATOM 0 HA MET A 20 -9.497 5.025 -0.700 1.00 0.00 H new ATOM 0 HB2 MET A 20 -7.062 4.637 1.103 1.00 0.00 H new ATOM 0 HB3 MET A 20 -8.634 5.184 1.652 1.00 0.00 H new ATOM 0 HG2 MET A 20 -8.355 2.558 0.168 1.00 0.00 H new ATOM 0 HG3 MET A 20 -7.984 2.650 1.878 1.00 0.00 H new ATOM 0 HE1 MET A 20 -11.322 3.205 3.654 1.00 0.00 H new ATOM 0 HE2 MET A 20 -9.649 2.608 3.775 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.958 4.315 3.377 1.00 0.00 H new ATOM 390 N ILE A 21 -6.797 6.972 -0.679 1.00 0.00 N ATOM 391 CA ILE A 21 -6.320 8.364 -0.801 1.00 0.00 C ATOM 392 C ILE A 21 -6.779 9.033 -2.110 1.00 0.00 C ATOM 393 O ILE A 21 -7.209 10.189 -2.089 1.00 0.00 O ATOM 394 CB ILE A 21 -4.786 8.455 -0.583 1.00 0.00 C ATOM 395 CG1 ILE A 21 -4.325 9.929 -0.522 1.00 0.00 C ATOM 396 CG2 ILE A 21 -3.976 7.681 -1.634 1.00 0.00 C ATOM 397 CD1 ILE A 21 -2.856 10.101 -0.114 1.00 0.00 C ATOM 0 H ILE A 21 -6.040 6.289 -0.682 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.788 8.938 -0.001 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.587 7.977 0.376 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.478 10.389 -1.499 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.955 10.468 0.186 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.912 7.786 -1.423 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.250 6.627 -1.600 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.191 8.080 -2.625 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.606 11.162 -0.093 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.701 9.672 0.876 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.216 9.591 -0.835 1.00 0.00 H new ATOM 409 N VAL A 22 -6.735 8.317 -3.241 1.00 0.00 N ATOM 410 CA VAL A 22 -7.207 8.819 -4.549 1.00 0.00 C ATOM 411 C VAL A 22 -8.730 8.939 -4.641 1.00 0.00 C ATOM 412 O VAL A 22 -9.225 9.837 -5.318 1.00 0.00 O ATOM 413 CB VAL A 22 -6.714 7.946 -5.720 1.00 0.00 C ATOM 414 CG1 VAL A 22 -5.195 7.946 -5.829 1.00 0.00 C ATOM 415 CG2 VAL A 22 -7.243 6.517 -5.683 1.00 0.00 C ATOM 0 H VAL A 22 -6.369 7.366 -3.280 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.777 9.818 -4.627 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.129 8.412 -6.614 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.890 7.319 -6.667 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.842 8.964 -5.991 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.764 7.555 -4.907 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.854 5.963 -6.537 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.922 6.034 -4.760 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.332 6.531 -5.725 1.00 0.00 H new ATOM 425 N GLY A 23 -9.475 8.030 -4.000 1.00 0.00 N ATOM 426 CA GLY A 23 -10.917 7.819 -4.160 1.00 0.00 C ATOM 427 C GLY A 23 -11.355 7.733 -5.628 1.00 0.00 C ATOM 428 O GLY A 23 -11.288 6.669 -6.243 1.00 0.00 O ATOM 0 H GLY A 23 -9.066 7.389 -3.320 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.202 6.900 -3.648 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -11.453 8.634 -3.675 1.00 0.00 H new ATOM 432 N GLY A 24 -11.768 8.863 -6.206 1.00 0.00 N ATOM 433 CA GLY A 24 -12.196 8.973 -7.604 1.00 0.00 C ATOM 434 C GLY A 24 -11.061 8.908 -8.639 1.00 0.00 C ATOM 435 O GLY A 24 -11.308 8.499 -9.775 1.00 0.00 O ATOM 0 H GLY A 24 -11.816 9.749 -5.703 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.906 8.173 -7.815 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.730 9.915 -7.732 1.00 0.00 H new ATOM 439 N LEU A 25 -9.817 9.264 -8.278 1.00 0.00 N ATOM 440 CA LEU A 25 -8.677 9.256 -9.221 1.00 0.00 C ATOM 441 C LEU A 25 -8.100 7.843 -9.475 1.00 0.00 C ATOM 442 O LEU A 25 -7.161 7.701 -10.258 1.00 0.00 O ATOM 443 CB LEU A 25 -7.554 10.248 -8.823 1.00 0.00 C ATOM 444 CG LEU A 25 -7.954 11.563 -8.132 1.00 0.00 C ATOM 445 CD1 LEU A 25 -6.701 12.384 -7.823 1.00 0.00 C ATOM 446 CD2 LEU A 25 -8.895 12.419 -8.983 1.00 0.00 C ATOM 0 H LEU A 25 -9.570 9.563 -7.335 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.099 9.602 -10.164 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.864 9.722 -8.163 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.999 10.502 -9.726 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.482 11.289 -7.219 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.987 13.315 -7.334 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.046 11.814 -7.164 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.175 12.609 -8.751 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.143 13.333 -8.444 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.405 12.673 -9.923 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -9.808 11.861 -9.189 1.00 0.00 H new ATOM 458 N VAL A 26 -8.655 6.794 -8.848 1.00 0.00 N ATOM 459 CA VAL A 26 -8.207 5.382 -8.916 1.00 0.00 C ATOM 460 C VAL A 26 -7.994 4.844 -10.340 1.00 0.00 C ATOM 461 O VAL A 26 -7.118 4.009 -10.574 1.00 0.00 O ATOM 462 CB VAL A 26 -9.186 4.483 -8.129 1.00 0.00 C ATOM 463 CG1 VAL A 26 -10.584 4.382 -8.752 1.00 0.00 C ATOM 464 CG2 VAL A 26 -8.631 3.074 -7.925 1.00 0.00 C ATOM 0 H VAL A 26 -9.471 6.907 -8.247 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.219 5.357 -8.456 1.00 0.00 H new ATOM 0 HB VAL A 26 -9.291 4.983 -7.166 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.209 3.733 -8.139 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.032 5.374 -8.804 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.505 3.967 -9.757 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.352 2.476 -7.367 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -8.449 2.611 -8.895 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.696 3.128 -7.367 1.00 0.00 H new ATOM 474 N LYS A 27 -8.769 5.352 -11.303 1.00 0.00 N ATOM 475 CA LYS A 27 -8.693 5.031 -12.739 1.00 0.00 C ATOM 476 C LYS A 27 -7.358 5.392 -13.414 1.00 0.00 C ATOM 477 O LYS A 27 -7.045 4.823 -14.463 1.00 0.00 O ATOM 478 CB LYS A 27 -9.864 5.737 -13.456 1.00 0.00 C ATOM 479 CG LYS A 27 -10.919 4.731 -13.932 1.00 0.00 C ATOM 480 CD LYS A 27 -12.172 5.461 -14.431 1.00 0.00 C ATOM 481 CE LYS A 27 -13.211 4.450 -14.927 1.00 0.00 C ATOM 482 NZ LYS A 27 -14.549 5.078 -15.082 1.00 0.00 N ATOM 0 H LYS A 27 -9.502 6.031 -11.097 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.762 3.947 -12.824 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.325 6.457 -12.780 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -9.484 6.299 -14.309 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.508 4.115 -14.731 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -11.184 4.059 -13.116 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -12.595 6.064 -13.627 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -11.906 6.145 -15.237 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -12.890 4.035 -15.882 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -13.277 3.619 -14.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -15.229 4.367 -15.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -14.865 5.452 -14.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -14.490 5.855 -15.771 1.00 0.00 H new ATOM 496 N LYS A 28 -6.590 6.331 -12.846 1.00 0.00 N ATOM 497 CA LYS A 28 -5.373 6.933 -13.427 1.00 0.00 C ATOM 498 C LYS A 28 -4.078 6.390 -12.805 1.00 0.00 C ATOM 499 O LYS A 28 -4.015 6.204 -11.569 1.00 0.00 O ATOM 500 CB LYS A 28 -5.459 8.465 -13.310 1.00 0.00 C ATOM 501 CG LYS A 28 -6.611 9.070 -14.143 1.00 0.00 C ATOM 502 CD LYS A 28 -6.095 10.000 -15.249 1.00 0.00 C ATOM 503 CE LYS A 28 -7.264 10.515 -16.098 1.00 0.00 C ATOM 504 NZ LYS A 28 -6.820 11.544 -17.074 1.00 0.00 N ATOM 505 OXT LYS A 28 -3.116 6.155 -13.573 1.00 0.00 O ATOM 0 H LYS A 28 -6.807 6.713 -11.925 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.329 6.651 -14.479 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.593 8.737 -12.263 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.515 8.902 -13.634 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.196 8.266 -14.589 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.281 9.625 -13.486 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.560 10.840 -14.807 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.385 9.466 -15.881 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.723 9.682 -16.630 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.029 10.937 -15.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.636 11.870 -17.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.405 12.350 -16.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.108 11.134 -17.711 1.00 0.00 H new