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 3.361 -2.788 4.948 1.00 0.00 N ATOM 187 CA TRP A 11 2.974 -1.584 4.197 1.00 0.00 C ATOM 188 C TRP A 11 1.851 -1.780 3.158 1.00 0.00 C ATOM 189 O TRP A 11 1.401 -0.804 2.557 1.00 0.00 O ATOM 190 CB TRP A 11 4.230 -0.903 3.635 1.00 0.00 C ATOM 191 CG TRP A 11 5.188 -1.758 2.864 1.00 0.00 C ATOM 192 CD1 TRP A 11 6.282 -2.359 3.381 1.00 0.00 C ATOM 193 CD2 TRP A 11 5.191 -2.067 1.439 1.00 0.00 C ATOM 194 NE1 TRP A 11 6.981 -2.996 2.371 1.00 0.00 N ATOM 195 CE2 TRP A 11 6.364 -2.826 1.147 1.00 0.00 C ATOM 196 CE3 TRP A 11 4.338 -1.758 0.360 1.00 0.00 C ATOM 197 CZ2 TRP A 11 6.685 -3.233 -0.157 1.00 0.00 C ATOM 198 CZ3 TRP A 11 4.638 -2.182 -0.949 1.00 0.00 C ATOM 199 CH2 TRP A 11 5.810 -2.915 -1.210 1.00 0.00 C ATOM 0 HA TRP A 11 2.499 -0.909 4.909 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.910 -0.087 2.987 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.772 -0.455 4.468 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.567 -2.344 4.423 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.842 -3.524 2.512 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.439 -1.187 0.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.594 -3.784 -0.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.964 -1.943 -1.758 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.037 -3.233 -2.217 1.00 0.00 H new ATOM 210 N LEU A 12 1.319 -2.998 2.988 1.00 0.00 N ATOM 211 CA LEU A 12 0.192 -3.311 2.092 1.00 0.00 C ATOM 212 C LEU A 12 -1.055 -2.465 2.381 1.00 0.00 C ATOM 213 O LEU A 12 -1.850 -2.208 1.477 1.00 0.00 O ATOM 214 CB LEU A 12 -0.190 -4.810 2.188 1.00 0.00 C ATOM 215 CG LEU A 12 0.226 -5.698 0.996 1.00 0.00 C ATOM 216 CD1 LEU A 12 -0.268 -7.137 1.193 1.00 0.00 C ATOM 217 CD2 LEU A 12 -0.390 -5.209 -0.321 1.00 0.00 C ATOM 0 H LEU A 12 1.669 -3.818 3.483 1.00 0.00 H new ATOM 0 HA LEU A 12 0.537 -3.073 1.086 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.258 -5.220 3.093 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.271 -4.881 2.307 1.00 0.00 H new ATOM 0 HG LEU A 12 1.314 -5.650 0.950 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.036 -7.746 0.342 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.164 -7.548 2.106 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.355 -7.141 1.272 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.073 -5.861 -1.135 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.477 -5.228 -0.243 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.058 -4.190 -0.522 1.00 0.00 H new ATOM 229 N TRP A 13 -1.220 -2.011 3.626 1.00 0.00 N ATOM 230 CA TRP A 13 -2.346 -1.170 4.030 1.00 0.00 C ATOM 231 C TRP A 13 -2.367 0.166 3.283 1.00 0.00 C ATOM 232 O TRP A 13 -3.401 0.550 2.742 1.00 0.00 O ATOM 233 CB TRP A 13 -2.319 -0.940 5.540 1.00 0.00 C ATOM 234 CG TRP A 13 -3.539 -0.231 6.037 1.00 0.00 C ATOM 235 CD1 TRP A 13 -4.760 -0.789 6.201 1.00 0.00 C ATOM 236 CD2 TRP A 13 -3.700 1.187 6.343 1.00 0.00 C ATOM 237 NE1 TRP A 13 -5.665 0.184 6.588 1.00 0.00 N ATOM 238 CE2 TRP A 13 -5.066 1.424 6.682 1.00 0.00 C ATOM 239 CE3 TRP A 13 -2.833 2.302 6.344 1.00 0.00 C ATOM 240 CZ2 TRP A 13 -5.548 2.701 7.007 1.00 0.00 C ATOM 241 CZ3 TRP A 13 -3.305 3.588 6.671 1.00 0.00 C ATOM 242 CH2 TRP A 13 -4.656 3.788 7.005 1.00 0.00 C ATOM 0 H TRP A 13 -0.571 -2.219 4.385 1.00 0.00 H new ATOM 0 HA TRP A 13 -3.261 -1.700 3.765 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.229 -1.900 6.048 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.434 -0.358 5.799 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.993 -1.833 6.053 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -6.651 0.007 6.780 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -1.792 2.166 6.090 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.589 2.847 7.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.624 4.426 6.665 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -5.009 4.776 7.260 1.00 0.00 H new ATOM 253 N TYR A 14 -1.219 0.844 3.189 1.00 0.00 N ATOM 254 CA TYR A 14 -1.071 2.083 2.416 1.00 0.00 C ATOM 255 C TYR A 14 -1.304 1.852 0.915 1.00 0.00 C ATOM 256 O TYR A 14 -1.818 2.736 0.232 1.00 0.00 O ATOM 257 CB TYR A 14 0.318 2.694 2.648 1.00 0.00 C ATOM 258 CG TYR A 14 0.726 2.795 4.107 1.00 0.00 C ATOM 259 CD1 TYR A 14 0.189 3.797 4.937 1.00 0.00 C ATOM 260 CD2 TYR A 14 1.625 1.854 4.639 1.00 0.00 C ATOM 261 CE1 TYR A 14 0.550 3.850 6.299 1.00 0.00 C ATOM 262 CE2 TYR A 14 1.987 1.894 5.998 1.00 0.00 C ATOM 263 CZ TYR A 14 1.448 2.898 6.834 1.00 0.00 C ATOM 264 OH TYR A 14 1.799 2.941 8.149 1.00 0.00 O ATOM 0 H TYR A 14 -0.359 0.547 3.650 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.833 2.780 2.765 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.058 2.094 2.118 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.341 3.691 2.208 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.499 4.524 4.531 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.042 1.092 3.997 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.139 4.620 6.935 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.672 1.162 6.400 1.00 0.00 H new ATOM 0 HH TYR A 14 2.423 2.211 8.345 1.00 0.00 H new ATOM 274 N ILE A 15 -0.977 0.656 0.402 1.00 0.00 N ATOM 275 CA ILE A 15 -1.235 0.281 -0.999 1.00 0.00 C ATOM 276 C ILE A 15 -2.740 0.109 -1.242 1.00 0.00 C ATOM 277 O ILE A 15 -3.274 0.671 -2.194 1.00 0.00 O ATOM 278 CB ILE A 15 -0.443 -0.974 -1.431 1.00 0.00 C ATOM 279 CG1 ILE A 15 1.057 -0.904 -1.069 1.00 0.00 C ATOM 280 CG2 ILE A 15 -0.611 -1.206 -2.943 1.00 0.00 C ATOM 281 CD1 ILE A 15 1.804 0.347 -1.557 1.00 0.00 C ATOM 0 H ILE A 15 -0.526 -0.080 0.946 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.877 1.098 -1.625 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.858 -1.814 -0.874 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.153 -0.962 0.015 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.552 -1.784 -1.480 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.050 -2.092 -3.240 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.666 -1.351 -3.174 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.236 -0.340 -3.488 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.848 0.291 -1.248 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.750 0.402 -2.644 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.345 1.236 -1.126 1.00 0.00 H new ATOM 293 N LYS A 16 -3.450 -0.624 -0.379 1.00 0.00 N ATOM 294 CA LYS A 16 -4.915 -0.771 -0.448 1.00 0.00 C ATOM 295 C LYS A 16 -5.623 0.579 -0.273 1.00 0.00 C ATOM 296 O LYS A 16 -6.523 0.914 -1.044 1.00 0.00 O ATOM 297 CB LYS A 16 -5.370 -1.807 0.585 1.00 0.00 C ATOM 298 CG LYS A 16 -5.386 -3.213 -0.043 1.00 0.00 C ATOM 299 CD LYS A 16 -5.055 -4.294 0.989 1.00 0.00 C ATOM 300 CE LYS A 16 -5.849 -5.579 0.724 1.00 0.00 C ATOM 301 NZ LYS A 16 -5.516 -6.642 1.710 1.00 0.00 N ATOM 0 H LYS A 16 -3.026 -1.137 0.394 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.194 -1.131 -1.438 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.700 -1.792 1.445 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.365 -1.553 0.952 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.368 -3.409 -0.474 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.665 -3.256 -0.860 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.987 -4.511 0.961 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.279 -3.925 1.990 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.917 -5.363 0.768 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.637 -5.937 -0.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.071 -7.496 1.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.502 -6.865 1.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.742 -6.309 2.669 1.00 0.00 H new ATOM 315 N LEU A 17 -5.182 1.386 0.698 1.00 0.00 N ATOM 316 CA LEU A 17 -5.680 2.743 0.938 1.00 0.00 C ATOM 317 C LEU A 17 -5.394 3.708 -0.224 1.00 0.00 C ATOM 318 O LEU A 17 -6.203 4.601 -0.448 1.00 0.00 O ATOM 319 CB LEU A 17 -5.148 3.277 2.279 1.00 0.00 C ATOM 320 CG LEU A 17 -5.693 4.688 2.607 1.00 0.00 C ATOM 321 CD1 LEU A 17 -6.243 4.781 4.022 1.00 0.00 C ATOM 322 CD2 LEU A 17 -4.609 5.755 2.452 1.00 0.00 C ATOM 0 H LEU A 17 -4.452 1.106 1.353 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.767 2.682 0.998 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.425 2.588 3.077 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.059 3.309 2.249 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.500 4.864 1.895 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.613 5.790 4.203 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.059 4.068 4.143 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.452 4.551 4.736 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.025 6.734 2.690 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.784 5.537 3.130 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.244 5.756 1.425 1.00 0.00 H new ATOM 334 N PHE A 18 -4.323 3.533 -1.004 1.00 0.00 N ATOM 335 CA PHE A 18 -4.060 4.370 -2.180 1.00 0.00 C ATOM 336 C PHE A 18 -5.283 4.429 -3.109 1.00 0.00 C ATOM 337 O PHE A 18 -5.678 5.519 -3.505 1.00 0.00 O ATOM 338 CB PHE A 18 -2.786 3.923 -2.916 1.00 0.00 C ATOM 339 CG PHE A 18 -2.502 4.640 -4.228 1.00 0.00 C ATOM 340 CD1 PHE A 18 -2.628 6.041 -4.340 1.00 0.00 C ATOM 341 CD2 PHE A 18 -2.100 3.891 -5.352 1.00 0.00 C ATOM 342 CE1 PHE A 18 -2.335 6.682 -5.558 1.00 0.00 C ATOM 343 CE2 PHE A 18 -1.820 4.531 -6.573 1.00 0.00 C ATOM 344 CZ PHE A 18 -1.932 5.929 -6.675 1.00 0.00 C ATOM 0 H PHE A 18 -3.619 2.813 -0.841 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.879 5.387 -1.832 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.934 4.067 -2.252 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.858 2.854 -3.115 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.950 6.623 -3.489 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.006 2.818 -5.275 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.420 7.756 -5.635 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.519 3.949 -7.432 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.709 6.423 -7.609 1.00 0.00 H new ATOM 354 N ILE A 19 -5.953 3.298 -3.369 1.00 0.00 N ATOM 355 CA ILE A 19 -7.198 3.244 -4.156 1.00 0.00 C ATOM 356 C ILE A 19 -8.376 3.941 -3.434 1.00 0.00 C ATOM 357 O ILE A 19 -9.235 4.556 -4.070 1.00 0.00 O ATOM 358 CB ILE A 19 -7.567 1.782 -4.510 1.00 0.00 C ATOM 359 CG1 ILE A 19 -6.510 1.041 -5.369 1.00 0.00 C ATOM 360 CG2 ILE A 19 -8.907 1.757 -5.270 1.00 0.00 C ATOM 361 CD1 ILE A 19 -5.301 0.493 -4.605 1.00 0.00 C ATOM 0 H ILE A 19 -5.645 2.384 -3.037 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.013 3.791 -5.080 1.00 0.00 H new ATOM 0 HB ILE A 19 -7.626 1.258 -3.556 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.000 0.212 -5.880 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.151 1.723 -6.139 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -9.165 0.728 -5.518 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.689 2.186 -4.643 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -8.816 2.340 -6.187 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.626 -0.005 -5.301 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.777 1.314 -4.116 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.639 -0.220 -3.853 1.00 0.00 H new ATOM 373 N MET A 20 -8.431 3.879 -2.101 1.00 0.00 N ATOM 374 CA MET A 20 -9.476 4.515 -1.286 1.00 0.00 C ATOM 375 C MET A 20 -9.370 6.052 -1.294 1.00 0.00 C ATOM 376 O MET A 20 -10.376 6.731 -1.509 1.00 0.00 O ATOM 377 CB MET A 20 -9.429 3.980 0.155 1.00 0.00 C ATOM 378 CG MET A 20 -9.720 2.473 0.243 1.00 0.00 C ATOM 379 SD MET A 20 -11.481 2.038 0.200 1.00 0.00 S ATOM 380 CE MET A 20 -11.900 2.357 1.939 1.00 0.00 C ATOM 0 H MET A 20 -7.739 3.377 -1.545 1.00 0.00 H new ATOM 0 HA MET A 20 -10.436 4.258 -1.733 1.00 0.00 H new ATOM 0 HB2 MET A 20 -8.445 4.180 0.580 1.00 0.00 H new ATOM 0 HB3 MET A 20 -10.155 4.521 0.762 1.00 0.00 H new ATOM 0 HG2 MET A 20 -9.215 1.970 -0.582 1.00 0.00 H new ATOM 0 HG3 MET A 20 -9.286 2.086 1.165 1.00 0.00 H new ATOM 0 HE1 MET A 20 -12.956 2.142 2.104 1.00 0.00 H new ATOM 0 HE2 MET A 20 -11.295 1.718 2.582 1.00 0.00 H new ATOM 0 HE3 MET A 20 -11.701 3.402 2.175 1.00 0.00 H new ATOM 390 N ILE A 21 -8.170 6.613 -1.082 1.00 0.00 N ATOM 391 CA ILE A 21 -7.936 8.070 -1.063 1.00 0.00 C ATOM 392 C ILE A 21 -8.125 8.721 -2.445 1.00 0.00 C ATOM 393 O ILE A 21 -8.693 9.812 -2.534 1.00 0.00 O ATOM 394 CB ILE A 21 -6.572 8.418 -0.414 1.00 0.00 C ATOM 395 CG1 ILE A 21 -6.436 9.944 -0.209 1.00 0.00 C ATOM 396 CG2 ILE A 21 -5.364 7.876 -1.195 1.00 0.00 C ATOM 397 CD1 ILE A 21 -5.346 10.336 0.797 1.00 0.00 C ATOM 0 H ILE A 21 -7.325 6.066 -0.917 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.707 8.508 -0.429 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.565 7.918 0.554 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.218 10.413 -1.169 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.392 10.343 0.131 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.444 8.157 -0.683 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.428 6.790 -1.256 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.363 8.296 -2.201 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.309 11.421 0.889 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -5.573 9.897 1.769 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.381 9.968 0.449 1.00 0.00 H new ATOM 409 N VAL A 22 -7.709 8.055 -3.531 1.00 0.00 N ATOM 410 CA VAL A 22 -7.933 8.532 -4.911 1.00 0.00 C ATOM 411 C VAL A 22 -9.393 8.426 -5.362 1.00 0.00 C ATOM 412 O VAL A 22 -9.854 9.276 -6.120 1.00 0.00 O ATOM 413 CB VAL A 22 -7.057 7.789 -5.938 1.00 0.00 C ATOM 414 CG1 VAL A 22 -5.571 8.017 -5.699 1.00 0.00 C ATOM 415 CG2 VAL A 22 -7.349 6.297 -6.031 1.00 0.00 C ATOM 0 H VAL A 22 -7.207 7.169 -3.482 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.652 9.585 -4.879 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.329 8.227 -6.898 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.994 7.473 -6.448 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.350 9.082 -5.773 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.303 7.659 -4.705 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.693 5.844 -6.774 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.175 5.831 -5.061 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.388 6.147 -6.324 1.00 0.00 H new ATOM 425 N GLY A 23 -10.110 7.377 -4.939 1.00 0.00 N ATOM 426 CA GLY A 23 -11.404 6.937 -5.468 1.00 0.00 C ATOM 427 C GLY A 23 -11.437 6.876 -7.001 1.00 0.00 C ATOM 428 O GLY A 23 -11.020 5.884 -7.600 1.00 0.00 O ATOM 0 H GLY A 23 -9.784 6.782 -4.178 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.638 5.951 -5.066 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.182 7.616 -5.120 1.00 0.00 H new ATOM 432 N GLY A 24 -11.893 7.953 -7.645 1.00 0.00 N ATOM 433 CA GLY A 24 -11.958 8.082 -9.106 1.00 0.00 C ATOM 434 C GLY A 24 -10.596 8.212 -9.806 1.00 0.00 C ATOM 435 O GLY A 24 -10.468 7.796 -10.959 1.00 0.00 O ATOM 0 H GLY A 24 -12.236 8.780 -7.155 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.476 7.212 -9.510 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.562 8.956 -9.352 1.00 0.00 H new ATOM 439 N LEU A 25 -9.561 8.739 -9.131 1.00 0.00 N ATOM 440 CA LEU A 25 -8.214 8.915 -9.716 1.00 0.00 C ATOM 441 C LEU A 25 -7.379 7.609 -9.733 1.00 0.00 C ATOM 442 O LEU A 25 -6.194 7.630 -10.066 1.00 0.00 O ATOM 443 CB LEU A 25 -7.425 10.083 -9.070 1.00 0.00 C ATOM 444 CG LEU A 25 -8.214 11.288 -8.529 1.00 0.00 C ATOM 445 CD1 LEU A 25 -7.249 12.287 -7.891 1.00 0.00 C ATOM 446 CD2 LEU A 25 -9.017 12.011 -9.612 1.00 0.00 C ATOM 0 H LEU A 25 -9.631 9.056 -8.164 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.392 9.185 -10.757 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.839 9.673 -8.247 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.717 10.455 -9.811 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.920 10.897 -7.797 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.809 13.140 -7.508 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.716 11.805 -7.071 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.533 12.629 -8.638 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.552 12.851 -9.169 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.340 12.378 -10.383 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -9.733 11.320 -10.057 1.00 0.00 H new ATOM 458 N VAL A 26 -7.973 6.461 -9.370 1.00 0.00 N ATOM 459 CA VAL A 26 -7.319 5.136 -9.350 1.00 0.00 C ATOM 460 C VAL A 26 -6.697 4.745 -10.698 1.00 0.00 C ATOM 461 O VAL A 26 -5.604 4.177 -10.740 1.00 0.00 O ATOM 462 CB VAL A 26 -8.293 4.050 -8.841 1.00 0.00 C ATOM 463 CG1 VAL A 26 -9.488 3.779 -9.764 1.00 0.00 C ATOM 464 CG2 VAL A 26 -7.559 2.736 -8.582 1.00 0.00 C ATOM 0 H VAL A 26 -8.948 6.424 -9.074 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.487 5.212 -8.650 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.697 4.457 -7.914 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.117 3.003 -9.327 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -10.070 4.693 -9.884 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.128 3.448 -10.738 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -8.267 1.988 -8.225 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -7.099 2.388 -9.507 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.786 2.893 -7.829 1.00 0.00 H new ATOM 474 N LYS A 27 -7.374 5.084 -11.802 1.00 0.00 N ATOM 475 CA LYS A 27 -6.916 4.855 -13.179 1.00 0.00 C ATOM 476 C LYS A 27 -5.654 5.661 -13.516 1.00 0.00 C ATOM 477 O LYS A 27 -4.670 5.085 -13.989 1.00 0.00 O ATOM 478 CB LYS A 27 -8.068 5.165 -14.156 1.00 0.00 C ATOM 479 CG LYS A 27 -8.678 3.874 -14.717 1.00 0.00 C ATOM 480 CD LYS A 27 -9.900 4.180 -15.594 1.00 0.00 C ATOM 481 CE LYS A 27 -10.248 2.963 -16.460 1.00 0.00 C ATOM 482 NZ LYS A 27 -11.433 3.228 -17.318 1.00 0.00 N ATOM 0 H LYS A 27 -8.285 5.540 -11.761 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.635 3.807 -13.279 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.838 5.742 -13.644 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.698 5.782 -14.975 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.930 3.339 -15.302 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.970 3.219 -13.896 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.751 4.444 -14.966 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.694 5.041 -16.230 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.394 2.704 -17.086 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.446 2.103 -15.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.642 2.386 -17.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.253 3.451 -16.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.234 4.033 -17.946 1.00 0.00 H new ATOM 496 N LYS A 28 -5.701 6.981 -13.305 1.00 0.00 N ATOM 497 CA LYS A 28 -4.656 7.971 -13.629 1.00 0.00 C ATOM 498 C LYS A 28 -4.782 9.254 -12.792 1.00 0.00 C ATOM 499 O LYS A 28 -5.922 9.702 -12.535 1.00 0.00 O ATOM 500 CB LYS A 28 -4.636 8.223 -15.152 1.00 0.00 C ATOM 501 CG LYS A 28 -5.884 8.926 -15.717 1.00 0.00 C ATOM 502 CD LYS A 28 -5.706 10.447 -15.796 1.00 0.00 C ATOM 503 CE LYS A 28 -4.840 10.838 -17.002 1.00 0.00 C ATOM 504 NZ LYS A 28 -4.774 12.313 -17.173 1.00 0.00 N ATOM 505 OXT LYS A 28 -3.724 9.808 -12.412 1.00 0.00 O ATOM 0 H LYS A 28 -6.518 7.418 -12.878 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.685 7.562 -13.351 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.760 8.825 -15.393 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.516 7.267 -15.661 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.100 8.535 -16.711 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.745 8.695 -15.089 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.681 10.927 -15.873 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.243 10.811 -14.878 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.833 10.441 -16.872 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.247 10.384 -17.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.181 12.541 -17.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.732 12.688 -17.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.362 12.743 -16.320 1.00 0.00 H new