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 3.837 -2.636 4.444 1.00 0.00 N ATOM 187 CA TRP A 11 3.407 -1.441 3.705 1.00 0.00 C ATOM 188 C TRP A 11 2.222 -1.646 2.741 1.00 0.00 C ATOM 189 O TRP A 11 1.732 -0.672 2.165 1.00 0.00 O ATOM 190 CB TRP A 11 4.631 -0.773 3.059 1.00 0.00 C ATOM 191 CG TRP A 11 5.526 -1.645 2.234 1.00 0.00 C ATOM 192 CD1 TRP A 11 6.653 -2.246 2.678 1.00 0.00 C ATOM 193 CD2 TRP A 11 5.423 -1.979 0.819 1.00 0.00 C ATOM 194 NE1 TRP A 11 7.265 -2.913 1.632 1.00 0.00 N ATOM 195 CE2 TRP A 11 6.558 -2.762 0.456 1.00 0.00 C ATOM 196 CE3 TRP A 11 4.497 -1.675 -0.202 1.00 0.00 C ATOM 197 CZ2 TRP A 11 6.774 -3.201 -0.859 1.00 0.00 C ATOM 198 CZ3 TRP A 11 4.691 -2.132 -1.520 1.00 0.00 C ATOM 199 CH2 TRP A 11 5.828 -2.892 -1.850 1.00 0.00 C ATOM 0 HA TRP A 11 2.977 -0.754 4.434 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.278 0.043 2.428 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.231 -0.326 3.852 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.019 -2.211 3.693 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.129 -3.448 1.719 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.625 -1.082 0.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.658 -3.770 -1.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.962 -1.898 -2.282 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.973 -3.237 -2.863 1.00 0.00 H new ATOM 210 N LEU A 12 1.678 -2.865 2.613 1.00 0.00 N ATOM 211 CA LEU A 12 0.481 -3.176 1.811 1.00 0.00 C ATOM 212 C LEU A 12 -0.734 -2.327 2.192 1.00 0.00 C ATOM 213 O LEU A 12 -1.597 -2.079 1.352 1.00 0.00 O ATOM 214 CB LEU A 12 0.090 -4.666 1.952 1.00 0.00 C ATOM 215 CG LEU A 12 0.501 -5.604 0.802 1.00 0.00 C ATOM 216 CD1 LEU A 12 -0.104 -6.989 1.047 1.00 0.00 C ATOM 217 CD2 LEU A 12 -0.013 -5.141 -0.564 1.00 0.00 C ATOM 0 H LEU A 12 2.068 -3.686 3.076 1.00 0.00 H new ATOM 0 HA LEU A 12 0.754 -2.946 0.781 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.529 -5.047 2.874 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.992 -4.724 2.067 1.00 0.00 H new ATOM 0 HG LEU A 12 1.591 -5.612 0.786 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.182 -7.660 0.237 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.265 -7.385 1.993 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.190 -6.910 1.086 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.310 -5.844 -1.332 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.102 -5.097 -0.547 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.386 -4.152 -0.787 1.00 0.00 H new ATOM 229 N TRP A 13 -0.807 -1.865 3.445 1.00 0.00 N ATOM 230 CA TRP A 13 -1.906 -1.020 3.909 1.00 0.00 C ATOM 231 C TRP A 13 -1.975 0.300 3.136 1.00 0.00 C ATOM 232 O TRP A 13 -3.040 0.673 2.649 1.00 0.00 O ATOM 233 CB TRP A 13 -1.788 -0.764 5.409 1.00 0.00 C ATOM 234 CG TRP A 13 -2.979 -0.043 5.957 1.00 0.00 C ATOM 235 CD1 TRP A 13 -4.195 -0.593 6.186 1.00 0.00 C ATOM 236 CD2 TRP A 13 -3.119 1.381 6.244 1.00 0.00 C ATOM 237 NE1 TRP A 13 -5.074 0.392 6.598 1.00 0.00 N ATOM 238 CE2 TRP A 13 -4.465 1.629 6.644 1.00 0.00 C ATOM 239 CE3 TRP A 13 -2.249 2.490 6.179 1.00 0.00 C ATOM 240 CZ2 TRP A 13 -4.926 2.915 6.968 1.00 0.00 C ATOM 241 CZ3 TRP A 13 -2.698 3.784 6.504 1.00 0.00 C ATOM 242 CH2 TRP A 13 -4.030 3.997 6.901 1.00 0.00 C ATOM 0 H TRP A 13 -0.109 -2.066 4.161 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.836 -1.556 3.719 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.670 -1.714 5.929 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -0.890 -0.179 5.606 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.440 -1.638 6.066 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -6.051 0.225 6.838 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -1.223 2.344 5.875 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -5.953 3.071 7.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.015 4.619 6.448 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.365 4.992 7.155 1.00 0.00 H new ATOM 253 N TYR A 14 -0.833 0.974 2.960 1.00 0.00 N ATOM 254 CA TYR A 14 -0.730 2.193 2.152 1.00 0.00 C ATOM 255 C TYR A 14 -1.059 1.924 0.674 1.00 0.00 C ATOM 256 O TYR A 14 -1.602 2.796 0.000 1.00 0.00 O ATOM 257 CB TYR A 14 0.674 2.804 2.281 1.00 0.00 C ATOM 258 CG TYR A 14 1.179 2.926 3.708 1.00 0.00 C ATOM 259 CD1 TYR A 14 0.697 3.937 4.559 1.00 0.00 C ATOM 260 CD2 TYR A 14 2.113 1.992 4.190 1.00 0.00 C ATOM 261 CE1 TYR A 14 1.148 4.006 5.894 1.00 0.00 C ATOM 262 CE2 TYR A 14 2.561 2.045 5.522 1.00 0.00 C ATOM 263 CZ TYR A 14 2.078 3.058 6.380 1.00 0.00 C ATOM 264 OH TYR A 14 2.513 3.114 7.670 1.00 0.00 O ATOM 0 H TYR A 14 0.052 0.686 3.378 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.464 2.903 2.532 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.376 2.194 1.712 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.669 3.794 1.825 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.017 4.659 4.191 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.491 1.225 3.530 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.782 4.785 6.547 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.270 1.316 5.887 1.00 0.00 H new ATOM 0 HH TYR A 14 3.148 2.386 7.833 1.00 0.00 H new ATOM 274 N ILE A 15 -0.782 0.708 0.178 1.00 0.00 N ATOM 275 CA ILE A 15 -1.137 0.290 -1.190 1.00 0.00 C ATOM 276 C ILE A 15 -2.654 0.120 -1.334 1.00 0.00 C ATOM 277 O ILE A 15 -3.230 0.677 -2.266 1.00 0.00 O ATOM 278 CB ILE A 15 -0.365 -0.967 -1.648 1.00 0.00 C ATOM 279 CG1 ILE A 15 1.156 -0.864 -1.403 1.00 0.00 C ATOM 280 CG2 ILE A 15 -0.638 -1.238 -3.138 1.00 0.00 C ATOM 281 CD1 ILE A 15 1.848 0.380 -1.983 1.00 0.00 C ATOM 0 H ILE A 15 -0.304 -0.016 0.715 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.826 1.090 -1.861 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.728 -1.798 -1.043 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.333 -0.886 -0.328 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.633 -1.750 -1.823 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.090 -2.126 -3.453 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.706 -1.398 -3.289 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.312 -0.382 -3.729 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.912 0.346 -1.750 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.713 0.400 -3.064 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.410 1.277 -1.546 1.00 0.00 H new ATOM 293 N LYS A 16 -3.334 -0.601 -0.429 1.00 0.00 N ATOM 294 CA LYS A 16 -4.807 -0.706 -0.459 1.00 0.00 C ATOM 295 C LYS A 16 -5.455 0.674 -0.259 1.00 0.00 C ATOM 296 O LYS A 16 -6.377 1.035 -0.993 1.00 0.00 O ATOM 297 CB LYS A 16 -5.336 -1.711 0.583 1.00 0.00 C ATOM 298 CG LYS A 16 -5.397 -3.174 0.100 1.00 0.00 C ATOM 299 CD LYS A 16 -4.159 -4.014 0.455 1.00 0.00 C ATOM 300 CE LYS A 16 -4.440 -5.519 0.285 1.00 0.00 C ATOM 301 NZ LYS A 16 -4.326 -5.980 -1.125 1.00 0.00 N ATOM 0 H LYS A 16 -2.893 -1.119 0.331 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.084 -1.083 -1.443 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.702 -1.662 1.468 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.336 -1.403 0.889 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.279 -3.649 0.530 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.527 -3.181 -0.982 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.324 -3.723 -0.182 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.861 -3.811 1.484 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.743 -6.084 0.903 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.442 -5.739 0.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.526 -6.999 -1.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.009 -5.464 -1.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.363 -5.799 -1.473 1.00 0.00 H new ATOM 315 N LEU A 17 -4.951 1.472 0.689 1.00 0.00 N ATOM 316 CA LEU A 17 -5.416 2.840 0.944 1.00 0.00 C ATOM 317 C LEU A 17 -5.191 3.788 -0.243 1.00 0.00 C ATOM 318 O LEU A 17 -6.007 4.682 -0.439 1.00 0.00 O ATOM 319 CB LEU A 17 -4.796 3.393 2.240 1.00 0.00 C ATOM 320 CG LEU A 17 -5.307 4.817 2.571 1.00 0.00 C ATOM 321 CD1 LEU A 17 -5.756 4.954 4.018 1.00 0.00 C ATOM 322 CD2 LEU A 17 -4.229 5.871 2.314 1.00 0.00 C ATOM 0 H LEU A 17 -4.196 1.181 1.311 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.497 2.785 1.075 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.030 2.723 3.067 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.711 3.412 2.142 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.161 4.979 1.913 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.105 5.971 4.196 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.567 4.253 4.215 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.919 4.736 4.681 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.621 6.859 2.556 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.360 5.662 2.938 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.937 5.844 1.264 1.00 0.00 H new ATOM 334 N PHE A 18 -4.165 3.594 -1.077 1.00 0.00 N ATOM 335 CA PHE A 18 -3.968 4.403 -2.284 1.00 0.00 C ATOM 336 C PHE A 18 -5.231 4.443 -3.160 1.00 0.00 C ATOM 337 O PHE A 18 -5.580 5.511 -3.646 1.00 0.00 O ATOM 338 CB PHE A 18 -2.732 3.944 -3.071 1.00 0.00 C ATOM 339 CG PHE A 18 -2.531 4.617 -4.421 1.00 0.00 C ATOM 340 CD1 PHE A 18 -2.650 6.016 -4.569 1.00 0.00 C ATOM 341 CD2 PHE A 18 -2.228 3.826 -5.546 1.00 0.00 C ATOM 342 CE1 PHE A 18 -2.437 6.615 -5.823 1.00 0.00 C ATOM 343 CE2 PHE A 18 -2.027 4.424 -6.802 1.00 0.00 C ATOM 344 CZ PHE A 18 -2.123 5.819 -6.938 1.00 0.00 C ATOM 0 H PHE A 18 -3.453 2.878 -0.937 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.781 5.427 -1.962 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.847 4.121 -2.460 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.801 2.867 -3.227 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.905 6.628 -3.716 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.150 2.754 -5.443 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.515 7.687 -5.930 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.799 3.812 -7.662 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.955 6.280 -7.900 1.00 0.00 H new ATOM 354 N ILE A 19 -5.975 3.339 -3.290 1.00 0.00 N ATOM 355 CA ILE A 19 -7.257 3.300 -4.016 1.00 0.00 C ATOM 356 C ILE A 19 -8.385 4.025 -3.241 1.00 0.00 C ATOM 357 O ILE A 19 -9.281 4.626 -3.836 1.00 0.00 O ATOM 358 CB ILE A 19 -7.661 1.840 -4.331 1.00 0.00 C ATOM 359 CG1 ILE A 19 -6.663 1.081 -5.243 1.00 0.00 C ATOM 360 CG2 ILE A 19 -9.049 1.818 -4.998 1.00 0.00 C ATOM 361 CD1 ILE A 19 -5.415 0.529 -4.545 1.00 0.00 C ATOM 0 H ILE A 19 -5.706 2.439 -2.893 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.115 3.834 -4.955 1.00 0.00 H new ATOM 0 HB ILE A 19 -7.665 1.324 -3.371 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.189 0.252 -5.716 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.344 1.753 -6.040 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -9.330 0.788 -5.219 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.784 2.259 -4.324 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -9.017 2.392 -5.924 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.787 0.018 -5.274 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.856 1.350 -4.096 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.714 -0.174 -3.767 1.00 0.00 H new ATOM 373 N MET A 20 -8.352 4.002 -1.907 1.00 0.00 N ATOM 374 CA MET A 20 -9.339 4.654 -1.036 1.00 0.00 C ATOM 375 C MET A 20 -9.215 6.189 -1.054 1.00 0.00 C ATOM 376 O MET A 20 -10.222 6.883 -1.209 1.00 0.00 O ATOM 377 CB MET A 20 -9.207 4.117 0.400 1.00 0.00 C ATOM 378 CG MET A 20 -9.528 2.618 0.501 1.00 0.00 C ATOM 379 SD MET A 20 -11.300 2.239 0.585 1.00 0.00 S ATOM 380 CE MET A 20 -11.559 2.494 2.365 1.00 0.00 C ATOM 0 H MET A 20 -7.620 3.518 -1.387 1.00 0.00 H new ATOM 0 HA MET A 20 -10.329 4.413 -1.424 1.00 0.00 H new ATOM 0 HB2 MET A 20 -8.193 4.293 0.758 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.877 4.673 1.055 1.00 0.00 H new ATOM 0 HG2 MET A 20 -9.100 2.108 -0.362 1.00 0.00 H new ATOM 0 HG3 MET A 20 -9.039 2.212 1.387 1.00 0.00 H new ATOM 0 HE1 MET A 20 -12.604 2.305 2.611 1.00 0.00 H new ATOM 0 HE2 MET A 20 -10.924 1.809 2.927 1.00 0.00 H new ATOM 0 HE3 MET A 20 -11.305 3.521 2.626 1.00 0.00 H new ATOM 390 N ILE A 21 -7.996 6.734 -0.919 1.00 0.00 N ATOM 391 CA ILE A 21 -7.723 8.184 -0.949 1.00 0.00 C ATOM 392 C ILE A 21 -8.049 8.815 -2.316 1.00 0.00 C ATOM 393 O ILE A 21 -8.652 9.889 -2.369 1.00 0.00 O ATOM 394 CB ILE A 21 -6.282 8.500 -0.473 1.00 0.00 C ATOM 395 CG1 ILE A 21 -6.062 10.023 -0.348 1.00 0.00 C ATOM 396 CG2 ILE A 21 -5.198 7.876 -1.365 1.00 0.00 C ATOM 397 CD1 ILE A 21 -4.738 10.407 0.325 1.00 0.00 C ATOM 0 H ILE A 21 -7.156 6.172 -0.783 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.401 8.654 -0.236 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.183 8.041 0.511 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.095 10.468 -1.343 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.886 10.454 0.221 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.213 8.136 -0.976 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.311 6.792 -1.371 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.299 8.257 -2.381 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -4.657 11.493 0.376 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.709 9.994 1.333 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.906 10.008 -0.255 1.00 0.00 H new ATOM 409 N VAL A 22 -7.700 8.146 -3.423 1.00 0.00 N ATOM 410 CA VAL A 22 -8.013 8.606 -4.792 1.00 0.00 C ATOM 411 C VAL A 22 -9.500 8.502 -5.142 1.00 0.00 C ATOM 412 O VAL A 22 -10.004 9.338 -5.889 1.00 0.00 O ATOM 413 CB VAL A 22 -7.205 7.842 -5.858 1.00 0.00 C ATOM 414 CG1 VAL A 22 -5.704 8.062 -5.713 1.00 0.00 C ATOM 415 CG2 VAL A 22 -7.513 6.351 -5.901 1.00 0.00 C ATOM 0 H VAL A 22 -7.189 7.264 -3.399 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.731 9.659 -4.799 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.528 8.266 -6.809 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.178 7.503 -6.487 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.480 9.124 -5.817 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.379 7.717 -4.732 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.908 5.877 -6.674 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.282 5.904 -4.934 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.569 6.204 -6.125 1.00 0.00 H new ATOM 425 N GLY A 23 -10.197 7.473 -4.645 1.00 0.00 N ATOM 426 CA GLY A 23 -11.541 7.053 -5.054 1.00 0.00 C ATOM 427 C GLY A 23 -11.700 6.944 -6.575 1.00 0.00 C ATOM 428 O GLY A 23 -11.371 5.916 -7.169 1.00 0.00 O ATOM 0 H GLY A 23 -9.817 6.880 -3.907 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.767 6.088 -4.601 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.271 7.765 -4.668 1.00 0.00 H new ATOM 432 N GLY A 24 -12.168 8.016 -7.218 1.00 0.00 N ATOM 433 CA GLY A 24 -12.345 8.101 -8.672 1.00 0.00 C ATOM 434 C GLY A 24 -11.043 8.223 -9.479 1.00 0.00 C ATOM 435 O GLY A 24 -11.008 7.794 -10.634 1.00 0.00 O ATOM 0 H GLY A 24 -12.441 8.870 -6.732 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.882 7.215 -9.010 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.976 8.961 -8.896 1.00 0.00 H new ATOM 439 N LEU A 25 -9.956 8.761 -8.899 1.00 0.00 N ATOM 440 CA LEU A 25 -8.671 8.938 -9.611 1.00 0.00 C ATOM 441 C LEU A 25 -7.847 7.634 -9.726 1.00 0.00 C ATOM 442 O LEU A 25 -6.763 7.641 -10.310 1.00 0.00 O ATOM 443 CB LEU A 25 -7.811 10.090 -9.030 1.00 0.00 C ATOM 444 CG LEU A 25 -8.535 11.306 -8.427 1.00 0.00 C ATOM 445 CD1 LEU A 25 -7.504 12.302 -7.896 1.00 0.00 C ATOM 446 CD2 LEU A 25 -9.432 12.026 -9.435 1.00 0.00 C ATOM 0 H LEU A 25 -9.939 9.084 -7.932 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.955 9.223 -10.624 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.168 9.668 -8.257 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.159 10.452 -9.825 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.171 10.928 -7.626 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.017 13.164 -7.469 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.898 11.823 -7.127 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.861 12.631 -8.713 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.915 12.874 -8.951 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.829 12.381 -10.271 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.192 11.337 -9.803 1.00 0.00 H new ATOM 458 N VAL A 26 -8.357 6.506 -9.203 1.00 0.00 N ATOM 459 CA VAL A 26 -7.725 5.167 -9.216 1.00 0.00 C ATOM 460 C VAL A 26 -7.238 4.723 -10.599 1.00 0.00 C ATOM 461 O VAL A 26 -6.227 4.028 -10.717 1.00 0.00 O ATOM 462 CB VAL A 26 -8.686 4.116 -8.613 1.00 0.00 C ATOM 463 CG1 VAL A 26 -9.943 3.855 -9.451 1.00 0.00 C ATOM 464 CG2 VAL A 26 -7.975 2.786 -8.359 1.00 0.00 C ATOM 0 H VAL A 26 -9.264 6.498 -8.737 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.830 5.247 -8.599 1.00 0.00 H new ATOM 0 HB VAL A 26 -9.012 4.557 -7.671 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.561 3.106 -8.956 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -10.509 4.781 -9.556 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.654 3.493 -10.438 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -8.681 2.071 -7.935 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -7.585 2.397 -9.299 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.152 2.941 -7.661 1.00 0.00 H new ATOM 474 N LYS A 27 -7.931 5.167 -11.653 1.00 0.00 N ATOM 475 CA LYS A 27 -7.630 4.875 -13.062 1.00 0.00 C ATOM 476 C LYS A 27 -6.239 5.336 -13.535 1.00 0.00 C ATOM 477 O LYS A 27 -5.741 4.769 -14.511 1.00 0.00 O ATOM 478 CB LYS A 27 -8.740 5.472 -13.949 1.00 0.00 C ATOM 479 CG LYS A 27 -9.499 4.367 -14.694 1.00 0.00 C ATOM 480 CD LYS A 27 -10.507 4.969 -15.679 1.00 0.00 C ATOM 481 CE LYS A 27 -11.196 3.854 -16.472 1.00 0.00 C ATOM 482 NZ LYS A 27 -12.090 4.409 -17.521 1.00 0.00 N ATOM 0 H LYS A 27 -8.751 5.764 -11.545 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.603 3.789 -13.155 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -9.434 6.044 -13.334 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.303 6.166 -14.667 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.793 3.733 -15.231 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -10.019 3.730 -13.978 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -11.251 5.555 -15.138 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.999 5.651 -16.361 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.443 3.215 -16.934 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -11.774 3.226 -15.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -12.542 3.629 -18.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.822 4.999 -17.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.533 4.988 -18.181 1.00 0.00 H new ATOM 496 N LYS A 28 -5.612 6.304 -12.842 1.00 0.00 N ATOM 497 CA LYS A 28 -4.265 6.867 -13.097 1.00 0.00 C ATOM 498 C LYS A 28 -3.959 7.073 -14.597 1.00 0.00 C ATOM 499 O LYS A 28 -4.635 7.939 -15.201 1.00 0.00 O ATOM 500 CB LYS A 28 -3.224 6.033 -12.307 1.00 0.00 C ATOM 501 CG LYS A 28 -3.000 6.596 -10.891 1.00 0.00 C ATOM 502 CD LYS A 28 -1.797 7.557 -10.866 1.00 0.00 C ATOM 503 CE LYS A 28 -1.858 8.529 -9.680 1.00 0.00 C ATOM 504 NZ LYS A 28 -0.510 9.051 -9.328 1.00 0.00 N ATOM 505 OXT LYS A 28 -3.047 6.427 -15.164 1.00 0.00 O ATOM 0 H LYS A 28 -6.057 6.745 -12.037 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.214 7.889 -12.720 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.562 4.999 -12.238 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.278 6.024 -12.849 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.896 7.120 -10.558 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.831 5.777 -10.192 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.874 6.980 -10.814 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.767 8.123 -11.797 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.518 9.361 -9.925 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.290 8.023 -8.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.590 9.704 -8.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.113 8.259 -9.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.109 9.555 -10.144 1.00 0.00 H new