USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 214 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 16 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.133) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.131 K(o=-0.13,f=-0.74) USER MOD Single : A 32 LYS NZ :NH3+ -160:sc= -0.0682 (180deg=-0.492) USER MOD Single : A 38 LYS NZ :NH3+ -161:sc= -0.0542 (180deg=-0.51) USER MOD ----------------------------------------------------------------- ATOM 165 N LEU A 12 12.066 -12.664 42.977 1.00 0.00 N ATOM 166 CA LEU A 12 11.434 -11.488 43.563 1.00 0.00 C ATOM 167 C LEU A 12 12.486 -10.576 44.187 1.00 0.00 C ATOM 168 O LEU A 12 12.405 -9.351 44.077 1.00 0.00 O ATOM 169 CB LEU A 12 10.427 -11.909 44.638 1.00 0.00 C ATOM 170 CG LEU A 12 9.225 -12.617 43.992 1.00 0.00 C ATOM 171 CD1 LEU A 12 8.340 -13.207 45.097 1.00 0.00 C ATOM 172 CD2 LEU A 12 8.403 -11.624 43.143 1.00 0.00 C ATOM 0 HA LEU A 12 10.914 -10.948 42.772 1.00 0.00 H new ATOM 0 HB2 LEU A 12 10.907 -12.574 45.356 1.00 0.00 H new ATOM 0 HB3 LEU A 12 10.088 -11.034 45.192 1.00 0.00 H new ATOM 0 HG LEU A 12 9.587 -13.412 43.339 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.485 -13.711 44.648 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.917 -13.923 45.682 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.988 -12.406 45.748 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.556 -12.143 42.694 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.038 -10.817 43.779 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.033 -11.209 42.356 1.00 0.00 H new ATOM 184 N GLU A 13 13.477 -11.179 44.835 1.00 0.00 N ATOM 185 CA GLU A 13 14.546 -10.410 45.465 1.00 0.00 C ATOM 186 C GLU A 13 15.346 -9.646 44.416 1.00 0.00 C ATOM 187 O GLU A 13 15.737 -8.499 44.632 1.00 0.00 O ATOM 188 CB GLU A 13 15.479 -11.331 46.257 1.00 0.00 C ATOM 189 CG GLU A 13 14.763 -11.861 47.505 1.00 0.00 C ATOM 190 CD GLU A 13 14.551 -10.729 48.503 1.00 0.00 C ATOM 191 OE1 GLU A 13 15.206 -9.710 48.362 1.00 0.00 O ATOM 192 OE2 GLU A 13 13.737 -10.899 49.396 1.00 0.00 O1- ATOM 0 H GLU A 13 13.563 -12.190 44.938 1.00 0.00 H new ATOM 0 HA GLU A 13 14.089 -9.697 46.151 1.00 0.00 H new ATOM 0 HB2 GLU A 13 15.798 -12.164 45.630 1.00 0.00 H new ATOM 0 HB3 GLU A 13 16.378 -10.788 46.547 1.00 0.00 H new ATOM 0 HG2 GLU A 13 13.803 -12.296 47.227 1.00 0.00 H new ATOM 0 HG3 GLU A 13 15.352 -12.655 47.963 1.00 0.00 H new ATOM 199 N ASP A 14 15.586 -10.290 43.277 1.00 0.00 N ATOM 200 CA ASP A 14 16.344 -9.661 42.201 1.00 0.00 C ATOM 201 C ASP A 14 15.630 -8.406 41.707 1.00 0.00 C ATOM 202 O ASP A 14 16.258 -7.372 41.480 1.00 0.00 O ATOM 203 CB ASP A 14 16.515 -10.642 41.041 1.00 0.00 C ATOM 204 CG ASP A 14 17.379 -10.017 39.951 1.00 0.00 C ATOM 205 OD1 ASP A 14 17.672 -8.838 40.060 1.00 0.00 O ATOM 206 OD2 ASP A 14 17.734 -10.725 39.024 1.00 0.00 O1- ATOM 0 H ASP A 14 15.270 -11.239 43.077 1.00 0.00 H new ATOM 0 HA ASP A 14 17.324 -9.381 42.587 1.00 0.00 H new ATOM 0 HB2 ASP A 14 16.976 -11.563 41.398 1.00 0.00 H new ATOM 0 HB3 ASP A 14 15.540 -10.910 40.634 1.00 0.00 H new ATOM 211 N LEU A 15 14.314 -8.505 41.542 1.00 0.00 N ATOM 212 CA LEU A 15 13.526 -7.370 41.074 1.00 0.00 C ATOM 213 C LEU A 15 13.600 -6.222 42.075 1.00 0.00 C ATOM 214 O LEU A 15 13.689 -5.056 41.692 1.00 0.00 O ATOM 215 CB LEU A 15 12.065 -7.790 40.886 1.00 0.00 C ATOM 216 CG LEU A 15 11.939 -8.763 39.705 1.00 0.00 C ATOM 217 CD1 LEU A 15 10.518 -9.338 39.681 1.00 0.00 C ATOM 218 CD2 LEU A 15 12.229 -8.041 38.370 1.00 0.00 C ATOM 0 H LEU A 15 13.775 -9.352 41.724 1.00 0.00 H new ATOM 0 HA LEU A 15 13.934 -7.036 40.120 1.00 0.00 H new ATOM 0 HB2 LEU A 15 11.695 -8.262 41.796 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.446 -6.910 40.709 1.00 0.00 H new ATOM 0 HG LEU A 15 12.666 -9.566 39.827 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.420 -10.030 38.845 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.323 -9.866 40.614 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.799 -8.527 39.567 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.134 -8.748 37.546 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.516 -7.228 38.234 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.241 -7.637 38.387 1.00 0.00 H new ATOM 230 N LYS A 16 13.563 -6.561 43.359 1.00 0.00 N ATOM 231 CA LYS A 16 13.626 -5.551 44.410 1.00 0.00 C ATOM 232 C LYS A 16 14.932 -4.768 44.316 1.00 0.00 C ATOM 233 O LYS A 16 14.943 -3.543 44.428 1.00 0.00 O ATOM 234 CB LYS A 16 13.511 -6.225 45.784 1.00 0.00 C ATOM 235 CG LYS A 16 13.600 -5.187 46.916 1.00 0.00 C ATOM 236 CD LYS A 16 12.463 -4.162 46.792 1.00 0.00 C ATOM 237 CE LYS A 16 12.248 -3.463 48.138 1.00 0.00 C ATOM 238 NZ LYS A 16 13.494 -2.743 48.528 1.00 0.00 N1+ ATOM 0 H LYS A 16 13.490 -7.521 43.696 1.00 0.00 H new ATOM 0 HA LYS A 16 12.796 -4.856 44.283 1.00 0.00 H new ATOM 0 HB2 LYS A 16 12.565 -6.762 45.852 1.00 0.00 H new ATOM 0 HB3 LYS A 16 14.305 -6.963 45.899 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.543 -5.688 47.883 1.00 0.00 H new ATOM 0 HG3 LYS A 16 14.563 -4.678 46.877 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.705 -3.427 46.024 1.00 0.00 H new ATOM 0 HD3 LYS A 16 11.545 -4.659 46.479 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.417 -2.761 48.067 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.984 -4.194 48.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.293 -2.108 49.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.220 -3.433 48.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.840 -2.185 47.721 1.00 0.00 H new ATOM 252 N ASP A 17 16.032 -5.486 44.113 1.00 0.00 N ATOM 253 CA ASP A 17 17.340 -4.849 44.007 1.00 0.00 C ATOM 254 C ASP A 17 17.375 -3.883 42.828 1.00 0.00 C ATOM 255 O ASP A 17 17.901 -2.775 42.935 1.00 0.00 O ATOM 256 CB ASP A 17 18.427 -5.913 43.829 1.00 0.00 C ATOM 257 CG ASP A 17 19.802 -5.255 43.808 1.00 0.00 C ATOM 258 OD1 ASP A 17 19.854 -4.037 43.778 1.00 0.00 O ATOM 259 OD2 ASP A 17 20.783 -5.979 43.823 1.00 0.00 O1- ATOM 0 H ASP A 17 16.045 -6.502 44.019 1.00 0.00 H new ATOM 0 HA ASP A 17 17.524 -4.290 44.924 1.00 0.00 H new ATOM 0 HB2 ASP A 17 18.374 -6.638 44.641 1.00 0.00 H new ATOM 0 HB3 ASP A 17 18.263 -6.461 42.901 1.00 0.00 H new ATOM 264 N ALA A 18 16.814 -4.311 41.701 1.00 0.00 N ATOM 265 CA ALA A 18 16.788 -3.474 40.506 1.00 0.00 C ATOM 266 C ALA A 18 16.015 -2.185 40.768 1.00 0.00 C ATOM 267 O ALA A 18 16.410 -1.111 40.317 1.00 0.00 O ATOM 268 CB ALA A 18 16.137 -4.235 39.350 1.00 0.00 C ATOM 0 H ALA A 18 16.375 -5.225 41.590 1.00 0.00 H new ATOM 0 HA ALA A 18 17.815 -3.220 40.242 1.00 0.00 H new ATOM 0 HB1 ALA A 18 16.121 -3.604 38.462 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.709 -5.140 39.142 1.00 0.00 H new ATOM 0 HB3 ALA A 18 15.116 -4.505 39.621 1.00 0.00 H new ATOM 274 N GLU A 19 14.911 -2.300 41.500 1.00 0.00 N ATOM 275 CA GLU A 19 14.091 -1.135 41.815 1.00 0.00 C ATOM 276 C GLU A 19 14.881 -0.133 42.649 1.00 0.00 C ATOM 277 O GLU A 19 14.774 1.077 42.450 1.00 0.00 O ATOM 278 CB GLU A 19 12.841 -1.568 42.584 1.00 0.00 C ATOM 279 CG GLU A 19 11.902 -2.328 41.645 1.00 0.00 C ATOM 280 CD GLU A 19 10.741 -2.920 42.436 1.00 0.00 C ATOM 281 OE1 GLU A 19 10.822 -2.927 43.654 1.00 0.00 O ATOM 282 OE2 GLU A 19 9.788 -3.358 41.814 1.00 0.00 O1- ATOM 0 H GLU A 19 14.566 -3.180 41.883 1.00 0.00 H new ATOM 0 HA GLU A 19 13.796 -0.659 40.880 1.00 0.00 H new ATOM 0 HB2 GLU A 19 13.120 -2.201 43.427 1.00 0.00 H new ATOM 0 HB3 GLU A 19 12.333 -0.695 42.995 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.523 -1.657 40.875 1.00 0.00 H new ATOM 0 HG3 GLU A 19 12.448 -3.122 41.135 1.00 0.00 H new ATOM 289 N LEU A 20 15.678 -0.644 43.583 1.00 0.00 N ATOM 290 CA LEU A 20 16.482 0.219 44.441 1.00 0.00 C ATOM 291 C LEU A 20 17.461 1.035 43.602 1.00 0.00 C ATOM 292 O LEU A 20 17.624 2.236 43.814 1.00 0.00 O ATOM 293 CB LEU A 20 17.248 -0.636 45.462 1.00 0.00 C ATOM 294 CG LEU A 20 18.115 0.250 46.370 1.00 0.00 C ATOM 295 CD1 LEU A 20 17.233 1.246 47.141 1.00 0.00 C ATOM 296 CD2 LEU A 20 18.867 -0.646 47.361 1.00 0.00 C ATOM 0 H LEU A 20 15.784 -1.642 43.764 1.00 0.00 H new ATOM 0 HA LEU A 20 15.822 0.906 44.971 1.00 0.00 H new ATOM 0 HB2 LEU A 20 16.544 -1.207 46.067 1.00 0.00 H new ATOM 0 HB3 LEU A 20 17.877 -1.357 44.941 1.00 0.00 H new ATOM 0 HG LEU A 20 18.823 0.812 45.761 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.860 1.868 47.781 1.00 0.00 H new ATOM 0 HD12 LEU A 20 16.695 1.878 46.435 1.00 0.00 H new ATOM 0 HD13 LEU A 20 16.518 0.699 47.755 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.487 -0.029 48.012 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.150 -1.203 47.964 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.500 -1.344 46.813 1.00 0.00 H new ATOM 308 N LYS A 21 18.109 0.374 42.649 1.00 0.00 N ATOM 309 CA LYS A 21 19.070 1.048 41.784 1.00 0.00 C ATOM 310 C LYS A 21 18.381 2.156 40.993 1.00 0.00 C ATOM 311 O LYS A 21 18.913 3.257 40.856 1.00 0.00 O ATOM 312 CB LYS A 21 19.704 0.036 40.822 1.00 0.00 C ATOM 313 CG LYS A 21 20.791 0.721 39.981 1.00 0.00 C ATOM 314 CD LYS A 21 21.369 -0.260 38.952 1.00 0.00 C ATOM 315 CE LYS A 21 22.297 -1.272 39.634 1.00 0.00 C ATOM 316 NZ LYS A 21 23.009 -2.066 38.593 1.00 0.00 N1+ ATOM 0 H LYS A 21 17.988 -0.620 42.457 1.00 0.00 H new ATOM 0 HA LYS A 21 19.850 1.491 42.402 1.00 0.00 H new ATOM 0 HB2 LYS A 21 20.136 -0.792 41.385 1.00 0.00 H new ATOM 0 HB3 LYS A 21 18.940 -0.386 40.169 1.00 0.00 H new ATOM 0 HG2 LYS A 21 20.372 1.588 39.471 1.00 0.00 H new ATOM 0 HG3 LYS A 21 21.586 1.087 40.631 1.00 0.00 H new ATOM 0 HD2 LYS A 21 20.558 -0.785 38.446 1.00 0.00 H new ATOM 0 HD3 LYS A 21 21.919 0.289 38.188 1.00 0.00 H new ATOM 0 HE2 LYS A 21 23.016 -0.754 40.268 1.00 0.00 H new ATOM 0 HE3 LYS A 21 21.720 -1.933 40.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 23.640 -2.754 39.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 22.315 -2.571 38.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 23.570 -1.428 37.993 1.00 0.00 H new ATOM 330 N ARG A 22 17.194 1.857 40.477 1.00 0.00 N ATOM 331 CA ARG A 22 16.439 2.835 39.701 1.00 0.00 C ATOM 332 C ARG A 22 16.123 4.061 40.553 1.00 0.00 C ATOM 333 O ARG A 22 16.260 5.197 40.099 1.00 0.00 O ATOM 334 CB ARG A 22 15.137 2.206 39.195 1.00 0.00 C ATOM 335 CG ARG A 22 14.372 3.216 38.335 1.00 0.00 C ATOM 336 CD ARG A 22 13.113 2.555 37.774 1.00 0.00 C ATOM 337 NE ARG A 22 12.357 3.510 36.970 1.00 0.00 N ATOM 338 CZ ARG A 22 11.226 3.157 36.366 1.00 0.00 C ATOM 339 NH1 ARG A 22 10.568 4.029 35.652 1.00 0.00 N1+ ATOM 340 NH2 ARG A 22 10.775 1.939 36.489 1.00 0.00 N ATOM 0 H ARG A 22 16.736 0.952 40.581 1.00 0.00 H new ATOM 0 HA ARG A 22 17.044 3.146 38.849 1.00 0.00 H new ATOM 0 HB2 ARG A 22 15.357 1.312 38.612 1.00 0.00 H new ATOM 0 HB3 ARG A 22 14.522 1.893 40.039 1.00 0.00 H new ATOM 0 HG2 ARG A 22 14.103 4.088 38.931 1.00 0.00 H new ATOM 0 HG3 ARG A 22 15.004 3.569 37.520 1.00 0.00 H new ATOM 0 HD2 ARG A 22 13.387 1.693 37.166 1.00 0.00 H new ATOM 0 HD3 ARG A 22 12.493 2.185 38.591 1.00 0.00 H new ATOM 0 HE ARG A 22 12.702 4.465 36.870 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.921 4.981 35.557 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.701 3.758 35.189 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.290 1.259 37.048 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.908 1.667 36.026 1.00 0.00 H new ATOM 354 N LEU A 23 15.701 3.822 41.791 1.00 0.00 N ATOM 355 CA LEU A 23 15.369 4.916 42.698 1.00 0.00 C ATOM 356 C LEU A 23 16.602 5.768 42.975 1.00 0.00 C ATOM 357 O LEU A 23 16.517 6.995 43.049 1.00 0.00 O ATOM 358 CB LEU A 23 14.829 4.355 44.017 1.00 0.00 C ATOM 359 CG LEU A 23 13.453 3.708 43.797 1.00 0.00 C ATOM 360 CD1 LEU A 23 13.044 2.962 45.071 1.00 0.00 C ATOM 361 CD2 LEU A 23 12.394 4.783 43.461 1.00 0.00 C ATOM 0 H LEU A 23 15.582 2.889 42.187 1.00 0.00 H new ATOM 0 HA LEU A 23 14.606 5.537 42.228 1.00 0.00 H new ATOM 0 HB2 LEU A 23 15.525 3.618 44.419 1.00 0.00 H new ATOM 0 HB3 LEU A 23 14.749 5.154 44.754 1.00 0.00 H new ATOM 0 HG LEU A 23 13.515 3.012 42.960 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.068 2.499 44.924 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.781 2.191 45.294 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.991 3.664 45.903 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.426 4.305 43.309 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.322 5.493 44.285 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.686 5.310 42.552 1.00 0.00 H new ATOM 458 N ASP A 29 20.775 14.254 37.183 1.00 0.00 N ATOM 459 CA ASP A 29 22.173 14.061 36.807 1.00 0.00 C ATOM 460 C ASP A 29 22.325 14.031 35.289 1.00 0.00 C ATOM 461 O ASP A 29 23.421 14.226 34.764 1.00 0.00 O ATOM 462 CB ASP A 29 22.701 12.754 37.403 1.00 0.00 C ATOM 463 CG ASP A 29 21.929 11.569 36.834 1.00 0.00 C ATOM 464 OD1 ASP A 29 21.128 11.783 35.938 1.00 0.00 O ATOM 465 OD2 ASP A 29 22.149 10.464 37.303 1.00 0.00 O1- ATOM 0 HA ASP A 29 22.751 14.897 37.200 1.00 0.00 H new ATOM 0 HB2 ASP A 29 23.763 12.647 37.181 1.00 0.00 H new ATOM 0 HB3 ASP A 29 22.603 12.774 38.488 1.00 0.00 H new ATOM 470 N HIS A 30 21.222 13.784 34.588 1.00 0.00 N ATOM 471 CA HIS A 30 21.253 13.732 33.131 1.00 0.00 C ATOM 472 C HIS A 30 21.701 15.076 32.562 1.00 0.00 C ATOM 473 O HIS A 30 22.520 15.131 31.645 1.00 0.00 O ATOM 474 CB HIS A 30 19.867 13.377 32.587 1.00 0.00 C ATOM 475 CG HIS A 30 19.960 13.115 31.109 1.00 0.00 C ATOM 476 ND1 HIS A 30 19.946 14.137 30.174 1.00 0.00 N ATOM 477 CD2 HIS A 30 20.065 11.950 30.390 1.00 0.00 C ATOM 478 CE1 HIS A 30 20.042 13.574 28.955 1.00 0.00 C ATOM 479 NE2 HIS A 30 20.116 12.242 29.030 1.00 0.00 N ATOM 0 H HIS A 30 20.304 13.618 35.001 1.00 0.00 H new ATOM 0 HA HIS A 30 21.964 12.964 32.827 1.00 0.00 H new ATOM 0 HB2 HIS A 30 19.478 12.497 33.099 1.00 0.00 H new ATOM 0 HB3 HIS A 30 19.169 14.192 32.779 1.00 0.00 H new ATOM 0 HD2 HIS A 30 20.102 10.958 30.815 1.00 0.00 H new ATOM 0 HE1 HIS A 30 20.057 14.131 28.030 1.00 0.00 H new ATOM 0 HE2 HIS A 30 20.193 11.581 28.257 1.00 0.00 H new ATOM 487 N ASP A 31 21.158 16.155 33.116 1.00 0.00 N ATOM 488 CA ASP A 31 21.508 17.496 32.662 1.00 0.00 C ATOM 489 C ASP A 31 22.997 17.758 32.871 1.00 0.00 C ATOM 490 O ASP A 31 23.650 18.382 32.035 1.00 0.00 O ATOM 491 CB ASP A 31 20.693 18.537 33.431 1.00 0.00 C ATOM 492 CG ASP A 31 19.236 18.492 32.986 1.00 0.00 C ATOM 493 OD1 ASP A 31 18.966 17.874 31.969 1.00 0.00 O ATOM 494 OD2 ASP A 31 18.410 19.079 33.667 1.00 0.00 O1- ATOM 0 H ASP A 31 20.478 16.128 33.876 1.00 0.00 H new ATOM 0 HA ASP A 31 21.281 17.571 31.598 1.00 0.00 H new ATOM 0 HB2 ASP A 31 20.761 18.345 34.502 1.00 0.00 H new ATOM 0 HB3 ASP A 31 21.104 19.532 33.259 1.00 0.00 H new ATOM 499 N LYS A 32 23.524 17.272 33.989 1.00 0.00 N ATOM 500 CA LYS A 32 24.937 17.456 34.301 1.00 0.00 C ATOM 501 C LYS A 32 25.803 16.820 33.218 1.00 0.00 C ATOM 502 O LYS A 32 26.812 17.390 32.802 1.00 0.00 O ATOM 503 CB LYS A 32 25.257 16.826 35.660 1.00 0.00 C ATOM 504 CG LYS A 32 26.731 17.060 36.010 1.00 0.00 C ATOM 505 CD LYS A 32 27.025 16.472 37.391 1.00 0.00 C ATOM 506 CE LYS A 32 28.490 16.727 37.752 1.00 0.00 C ATOM 507 NZ LYS A 32 29.372 16.015 36.785 1.00 0.00 N1+ ATOM 0 H LYS A 32 22.998 16.751 34.691 1.00 0.00 H new ATOM 0 HA LYS A 32 25.152 18.524 34.342 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.618 17.258 36.430 1.00 0.00 H new ATOM 0 HB3 LYS A 32 25.046 15.757 35.634 1.00 0.00 H new ATOM 0 HG2 LYS A 32 27.372 16.596 35.261 1.00 0.00 H new ATOM 0 HG3 LYS A 32 26.953 18.127 36.002 1.00 0.00 H new ATOM 0 HD2 LYS A 32 26.371 16.924 38.137 1.00 0.00 H new ATOM 0 HD3 LYS A 32 26.820 15.402 37.394 1.00 0.00 H new ATOM 0 HE2 LYS A 32 28.700 17.796 37.732 1.00 0.00 H new ATOM 0 HE3 LYS A 32 28.691 16.382 38.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 30.318 15.897 37.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 28.969 15.080 36.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 29.445 16.570 35.908 1.00 0.00 H new ATOM 521 N ARG A 33 25.402 15.638 32.766 1.00 0.00 N ATOM 522 CA ARG A 33 26.150 14.934 31.730 1.00 0.00 C ATOM 523 C ARG A 33 26.224 15.778 30.461 1.00 0.00 C ATOM 524 O ARG A 33 27.277 15.875 29.832 1.00 0.00 O ATOM 525 CB ARG A 33 25.476 13.595 31.419 1.00 0.00 C ATOM 526 CG ARG A 33 26.283 12.846 30.357 1.00 0.00 C ATOM 527 CD ARG A 33 25.697 11.447 30.163 1.00 0.00 C ATOM 528 NE ARG A 33 26.416 10.740 29.108 1.00 0.00 N ATOM 529 CZ ARG A 33 26.157 9.465 28.836 1.00 0.00 C ATOM 530 NH1 ARG A 33 26.814 8.855 27.888 1.00 0.00 N1+ ATOM 531 NH2 ARG A 33 25.247 8.823 29.517 1.00 0.00 N ATOM 0 H ARG A 33 24.570 15.149 33.097 1.00 0.00 H new ATOM 0 HA ARG A 33 27.162 14.754 32.093 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.404 12.994 32.326 1.00 0.00 H new ATOM 0 HB3 ARG A 33 24.459 13.762 31.066 1.00 0.00 H new ATOM 0 HG2 ARG A 33 26.262 13.394 29.415 1.00 0.00 H new ATOM 0 HG3 ARG A 33 27.327 12.775 30.661 1.00 0.00 H new ATOM 0 HD2 ARG A 33 25.761 10.886 31.095 1.00 0.00 H new ATOM 0 HD3 ARG A 33 24.640 11.520 29.907 1.00 0.00 H new ATOM 0 HE ARG A 33 27.129 11.233 28.570 1.00 0.00 H new ATOM 0 HH11 ARG A 33 27.526 9.357 27.356 1.00 0.00 H new ATOM 0 HH12 ARG A 33 26.616 7.877 27.678 1.00 0.00 H new ATOM 0 HH21 ARG A 33 24.734 9.300 30.259 1.00 0.00 H new ATOM 0 HH22 ARG A 33 25.049 7.845 29.308 1.00 0.00 H new ATOM 545 N GLU A 34 25.103 16.391 30.096 1.00 0.00 N ATOM 546 CA GLU A 34 25.061 17.232 28.902 1.00 0.00 C ATOM 547 C GLU A 34 26.001 18.424 29.057 1.00 0.00 C ATOM 548 O GLU A 34 26.683 18.817 28.111 1.00 0.00 O ATOM 549 CB GLU A 34 23.636 17.741 28.653 1.00 0.00 C ATOM 550 CG GLU A 34 22.743 16.596 28.164 1.00 0.00 C ATOM 551 CD GLU A 34 21.289 17.054 28.128 1.00 0.00 C ATOM 552 OE1 GLU A 34 20.995 18.072 28.731 1.00 0.00 O ATOM 553 OE2 GLU A 34 20.492 16.381 27.497 1.00 0.00 O1- ATOM 0 H GLU A 34 24.220 16.324 30.602 1.00 0.00 H new ATOM 0 HA GLU A 34 25.380 16.628 28.052 1.00 0.00 H new ATOM 0 HB2 GLU A 34 23.228 18.164 29.571 1.00 0.00 H new ATOM 0 HB3 GLU A 34 23.652 18.541 27.913 1.00 0.00 H new ATOM 0 HG2 GLU A 34 23.058 16.276 27.171 1.00 0.00 H new ATOM 0 HG3 GLU A 34 22.846 15.735 28.824 1.00 0.00 H new ATOM 560 N ALA A 35 26.026 18.998 30.255 1.00 0.00 N ATOM 561 CA ALA A 35 26.878 20.149 30.527 1.00 0.00 C ATOM 562 C ALA A 35 28.351 19.800 30.338 1.00 0.00 C ATOM 563 O ALA A 35 29.127 20.604 29.823 1.00 0.00 O ATOM 564 CB ALA A 35 26.650 20.639 31.959 1.00 0.00 C ATOM 0 H ALA A 35 25.468 18.686 31.050 1.00 0.00 H new ATOM 0 HA ALA A 35 26.616 20.937 29.821 1.00 0.00 H new ATOM 0 HB1 ALA A 35 27.290 21.499 32.155 1.00 0.00 H new ATOM 0 HB2 ALA A 35 25.606 20.927 32.083 1.00 0.00 H new ATOM 0 HB3 ALA A 35 26.891 19.840 32.660 1.00 0.00 H new ATOM 570 N GLU A 36 28.736 18.603 30.771 1.00 0.00 N ATOM 571 CA GLU A 36 30.125 18.172 30.654 1.00 0.00 C ATOM 572 C GLU A 36 30.563 18.136 29.191 1.00 0.00 C ATOM 573 O GLU A 36 31.649 18.604 28.851 1.00 0.00 O ATOM 574 CB GLU A 36 30.291 16.785 31.281 1.00 0.00 C ATOM 575 CG GLU A 36 31.760 16.353 31.209 1.00 0.00 C ATOM 576 CD GLU A 36 31.941 15.007 31.902 1.00 0.00 C ATOM 577 OE1 GLU A 36 30.958 14.478 32.393 1.00 0.00 O ATOM 578 OE2 GLU A 36 33.061 14.525 31.933 1.00 0.00 O1- ATOM 0 H GLU A 36 28.113 17.920 31.202 1.00 0.00 H new ATOM 0 HA GLU A 36 30.754 18.888 31.183 1.00 0.00 H new ATOM 0 HB2 GLU A 36 29.959 16.803 32.319 1.00 0.00 H new ATOM 0 HB3 GLU A 36 29.664 16.063 30.758 1.00 0.00 H new ATOM 0 HG2 GLU A 36 32.076 16.281 30.168 1.00 0.00 H new ATOM 0 HG3 GLU A 36 32.392 17.104 31.683 1.00 0.00 H new ATOM 585 N ARG A 37 29.717 17.578 28.330 1.00 0.00 N ATOM 586 CA ARG A 37 30.044 17.495 26.910 1.00 0.00 C ATOM 587 C ARG A 37 30.156 18.885 26.293 1.00 0.00 C ATOM 588 O ARG A 37 31.034 19.138 25.467 1.00 0.00 O ATOM 589 CB ARG A 37 28.984 16.675 26.170 1.00 0.00 C ATOM 590 CG ARG A 37 29.117 15.202 26.565 1.00 0.00 C ATOM 591 CD ARG A 37 28.009 14.384 25.899 1.00 0.00 C ATOM 592 NE ARG A 37 26.714 14.709 26.481 1.00 0.00 N ATOM 593 CZ ARG A 37 25.598 14.155 26.019 1.00 0.00 C ATOM 594 NH1 ARG A 37 24.449 14.453 26.561 1.00 0.00 N1+ ATOM 595 NH2 ARG A 37 25.651 13.316 25.023 1.00 0.00 N ATOM 0 H ARG A 37 28.812 17.182 28.585 1.00 0.00 H new ATOM 0 HA ARG A 37 31.010 16.999 26.813 1.00 0.00 H new ATOM 0 HB2 ARG A 37 27.987 17.041 26.416 1.00 0.00 H new ATOM 0 HB3 ARG A 37 29.107 16.787 25.093 1.00 0.00 H new ATOM 0 HG2 ARG A 37 30.093 14.822 26.264 1.00 0.00 H new ATOM 0 HG3 ARG A 37 29.056 15.100 27.648 1.00 0.00 H new ATOM 0 HD2 ARG A 37 27.994 14.586 24.828 1.00 0.00 H new ATOM 0 HD3 ARG A 37 28.212 13.320 26.020 1.00 0.00 H new ATOM 0 HE ARG A 37 26.663 15.372 27.255 1.00 0.00 H new ATOM 0 HH11 ARG A 37 24.408 15.111 27.339 1.00 0.00 H new ATOM 0 HH12 ARG A 37 23.592 14.028 26.206 1.00 0.00 H new ATOM 0 HH21 ARG A 37 26.549 13.085 24.598 1.00 0.00 H new ATOM 0 HH22 ARG A 37 24.794 12.891 24.668 1.00 0.00 H new ATOM 609 N LYS A 38 29.265 19.786 26.696 1.00 0.00 N ATOM 610 CA LYS A 38 29.283 21.148 26.171 1.00 0.00 C ATOM 611 C LYS A 38 30.588 21.847 26.538 1.00 0.00 C ATOM 612 O LYS A 38 31.158 22.581 25.731 1.00 0.00 O ATOM 613 CB LYS A 38 28.100 21.943 26.727 1.00 0.00 C ATOM 614 CG LYS A 38 26.799 21.420 26.116 1.00 0.00 C ATOM 615 CD LYS A 38 25.616 22.209 26.680 1.00 0.00 C ATOM 616 CE LYS A 38 24.312 21.670 26.087 1.00 0.00 C ATOM 617 NZ LYS A 38 24.313 21.880 24.613 1.00 0.00 N1+ ATOM 0 H LYS A 38 28.529 19.601 27.377 1.00 0.00 H new ATOM 0 HA LYS A 38 29.204 21.097 25.085 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.066 21.853 27.813 1.00 0.00 H new ATOM 0 HB3 LYS A 38 28.221 23.002 26.499 1.00 0.00 H new ATOM 0 HG2 LYS A 38 26.830 21.517 25.031 1.00 0.00 H new ATOM 0 HG3 LYS A 38 26.681 20.359 26.338 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.595 22.126 27.767 1.00 0.00 H new ATOM 0 HD3 LYS A 38 25.725 23.267 26.443 1.00 0.00 H new ATOM 0 HE2 LYS A 38 24.208 20.609 26.314 1.00 0.00 H new ATOM 0 HE3 LYS A 38 23.458 22.177 26.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 23.339 21.822 24.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 24.707 22.818 24.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 24.894 21.147 24.158 1.00 0.00 H new ATOM 631 N ALA A 39 31.057 21.614 27.760 1.00 0.00 N ATOM 632 CA ALA A 39 32.297 22.229 28.220 1.00 0.00 C ATOM 633 C ALA A 39 33.469 21.786 27.350 1.00 0.00 C ATOM 634 O ALA A 39 34.340 22.587 27.010 1.00 0.00 O ATOM 635 CB ALA A 39 32.560 21.840 29.677 1.00 0.00 C ATOM 0 H ALA A 39 30.602 21.009 28.444 1.00 0.00 H new ATOM 0 HA ALA A 39 32.196 23.312 28.146 1.00 0.00 H new ATOM 0 HB1 ALA A 39 33.487 22.302 30.015 1.00 0.00 H new ATOM 0 HB2 ALA A 39 31.735 22.184 30.300 1.00 0.00 H new ATOM 0 HB3 ALA A 39 32.645 20.756 29.754 1.00 0.00 H new ATOM 641 N LEU A 40 33.482 20.507 26.993 1.00 0.00 N ATOM 642 CA LEU A 40 34.550 19.966 26.160 1.00 0.00 C ATOM 643 C LEU A 40 34.545 20.628 24.786 1.00 0.00 C ATOM 644 O LEU A 40 35.600 20.913 24.219 1.00 0.00 O ATOM 645 CB LEU A 40 34.370 18.453 25.996 1.00 0.00 C ATOM 646 CG LEU A 40 34.623 17.741 27.334 1.00 0.00 C ATOM 647 CD1 LEU A 40 34.218 16.268 27.197 1.00 0.00 C ATOM 648 CD2 LEU A 40 36.114 17.835 27.727 1.00 0.00 C ATOM 0 H LEU A 40 32.770 19.829 27.265 1.00 0.00 H new ATOM 0 HA LEU A 40 35.503 20.170 26.648 1.00 0.00 H new ATOM 0 HB2 LEU A 40 33.361 18.235 25.645 1.00 0.00 H new ATOM 0 HB3 LEU A 40 35.059 18.077 25.240 1.00 0.00 H new ATOM 0 HG LEU A 40 34.031 18.222 28.113 1.00 0.00 H new ATOM 0 HD11 LEU A 40 34.394 15.753 28.141 1.00 0.00 H new ATOM 0 HD12 LEU A 40 33.161 16.204 26.940 1.00 0.00 H new ATOM 0 HD13 LEU A 40 34.811 15.799 26.412 1.00 0.00 H new ATOM 0 HD21 LEU A 40 36.273 17.325 28.677 1.00 0.00 H new ATOM 0 HD22 LEU A 40 36.724 17.364 26.956 1.00 0.00 H new ATOM 0 HD23 LEU A 40 36.399 18.882 27.826 1.00 0.00 H new ATOM 660 N GLU A 41 33.350 20.866 24.256 1.00 0.00 N ATOM 661 CA GLU A 41 33.215 21.489 22.943 1.00 0.00 C ATOM 662 C GLU A 41 33.527 22.993 23.029 1.00 0.00 C ATOM 663 O GLU A 41 33.597 23.544 24.127 1.00 0.00 O ATOM 664 CB GLU A 41 31.793 21.281 22.415 1.00 0.00 C ATOM 665 CG GLU A 41 31.570 19.795 22.122 1.00 0.00 C ATOM 666 CD GLU A 41 30.130 19.562 21.680 1.00 0.00 C ATOM 667 OE1 GLU A 41 29.344 20.490 21.773 1.00 0.00 O ATOM 668 OE2 GLU A 41 29.833 18.458 21.254 1.00 0.00 O1- ATOM 0 H GLU A 41 32.466 20.639 24.711 1.00 0.00 H new ATOM 0 HA GLU A 41 33.925 21.024 22.259 1.00 0.00 H new ATOM 0 HB2 GLU A 41 31.066 21.631 23.148 1.00 0.00 H new ATOM 0 HB3 GLU A 41 31.640 21.868 21.509 1.00 0.00 H new ATOM 0 HG2 GLU A 41 32.257 19.462 21.344 1.00 0.00 H new ATOM 0 HG3 GLU A 41 31.786 19.204 23.012 1.00 0.00 H new