USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -160:sc= -0.0734 (180deg=-0.554) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 165 N LEU A 12 0.060 13.461 51.485 1.00 0.00 N ATOM 166 CA LEU A 12 1.460 13.560 51.884 1.00 0.00 C ATOM 167 C LEU A 12 2.227 12.325 51.422 1.00 0.00 C ATOM 168 O LEU A 12 3.338 12.432 50.900 1.00 0.00 O ATOM 169 CB LEU A 12 1.555 13.699 53.409 1.00 0.00 C ATOM 170 CG LEU A 12 3.024 13.793 53.854 1.00 0.00 C ATOM 171 CD1 LEU A 12 3.696 15.021 53.216 1.00 0.00 C ATOM 172 CD2 LEU A 12 3.071 13.919 55.381 1.00 0.00 C ATOM 0 HA LEU A 12 1.902 14.440 51.417 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.014 14.588 53.733 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.078 12.844 53.888 1.00 0.00 H new ATOM 0 HG LEU A 12 3.557 12.897 53.535 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.736 15.076 53.539 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.658 14.934 52.130 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.172 15.925 53.526 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.108 13.986 55.709 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.534 14.816 55.689 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.604 13.044 55.833 1.00 0.00 H new ATOM 184 N GLU A 13 1.628 11.154 51.616 1.00 0.00 N ATOM 185 CA GLU A 13 2.264 9.905 51.215 1.00 0.00 C ATOM 186 C GLU A 13 2.493 9.895 49.707 1.00 0.00 C ATOM 187 O GLU A 13 3.550 9.475 49.232 1.00 0.00 O ATOM 188 CB GLU A 13 1.378 8.718 51.620 1.00 0.00 C ATOM 189 CG GLU A 13 2.053 7.394 51.238 1.00 0.00 C ATOM 190 CD GLU A 13 3.366 7.235 51.995 1.00 0.00 C ATOM 191 OE1 GLU A 13 3.523 7.884 53.015 1.00 0.00 O ATOM 192 OE2 GLU A 13 4.198 6.464 51.543 1.00 0.00 O1- ATOM 0 H GLU A 13 0.709 11.044 52.045 1.00 0.00 H new ATOM 0 HA GLU A 13 3.228 9.819 51.717 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.193 8.743 52.694 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.408 8.795 51.128 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.390 6.560 51.467 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.238 7.368 50.164 1.00 0.00 H new ATOM 199 N ASP A 14 1.498 10.359 48.959 1.00 0.00 N ATOM 200 CA ASP A 14 1.604 10.399 47.505 1.00 0.00 C ATOM 201 C ASP A 14 2.766 11.291 47.079 1.00 0.00 C ATOM 202 O ASP A 14 3.534 10.939 46.184 1.00 0.00 O ATOM 203 CB ASP A 14 0.302 10.932 46.900 1.00 0.00 C ATOM 204 CG ASP A 14 0.380 10.892 45.378 1.00 0.00 C ATOM 205 OD1 ASP A 14 1.452 10.609 44.866 1.00 0.00 O ATOM 206 OD2 ASP A 14 -0.632 11.146 44.747 1.00 0.00 O1- ATOM 0 H ASP A 14 0.616 10.710 49.331 1.00 0.00 H new ATOM 0 HA ASP A 14 1.784 9.386 47.144 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -0.541 10.333 47.245 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.126 11.954 47.237 1.00 0.00 H new ATOM 211 N LEU A 15 2.890 12.444 47.726 1.00 0.00 N ATOM 212 CA LEU A 15 3.965 13.376 47.407 1.00 0.00 C ATOM 213 C LEU A 15 5.321 12.726 47.661 1.00 0.00 C ATOM 214 O LEU A 15 6.238 12.837 46.847 1.00 0.00 O ATOM 215 CB LEU A 15 3.821 14.645 48.260 1.00 0.00 C ATOM 216 CG LEU A 15 4.953 15.639 47.950 1.00 0.00 C ATOM 217 CD1 LEU A 15 4.908 16.049 46.467 1.00 0.00 C ATOM 218 CD2 LEU A 15 4.776 16.881 48.830 1.00 0.00 C ATOM 0 H LEU A 15 2.264 12.755 48.469 1.00 0.00 H new ATOM 0 HA LEU A 15 3.900 13.644 46.352 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.856 15.113 48.065 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.840 14.382 49.318 1.00 0.00 H new ATOM 0 HG LEU A 15 5.915 15.169 48.155 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.714 16.753 46.259 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.028 15.165 45.841 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.950 16.520 46.249 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.574 17.593 48.619 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.812 17.343 48.618 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.817 16.592 49.880 1.00 0.00 H new ATOM 230 N LYS A 16 5.441 12.046 48.797 1.00 0.00 N ATOM 231 CA LYS A 16 6.688 11.378 49.152 1.00 0.00 C ATOM 232 C LYS A 16 7.039 10.323 48.106 1.00 0.00 C ATOM 233 O LYS A 16 8.192 10.212 47.687 1.00 0.00 O ATOM 234 CB LYS A 16 6.553 10.722 50.529 1.00 0.00 C ATOM 235 CG LYS A 16 7.874 10.056 50.925 1.00 0.00 C ATOM 236 CD LYS A 16 7.735 9.438 52.318 1.00 0.00 C ATOM 237 CE LYS A 16 9.052 8.767 52.713 1.00 0.00 C ATOM 238 NZ LYS A 16 8.918 8.174 54.073 1.00 0.00 N1+ ATOM 0 H LYS A 16 4.694 11.943 49.484 1.00 0.00 H new ATOM 0 HA LYS A 16 7.487 12.119 49.185 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.277 11.470 51.272 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.754 9.981 50.511 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.138 9.287 50.199 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.680 10.790 50.920 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.475 10.208 53.045 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.926 8.707 52.324 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.309 7.992 51.990 1.00 0.00 H new ATOM 0 HE3 LYS A 16 9.862 9.496 52.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.813 7.718 54.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.692 8.923 54.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.156 7.466 54.070 1.00 0.00 H new ATOM 252 N ASP A 17 6.041 9.552 47.691 1.00 0.00 N ATOM 253 CA ASP A 17 6.256 8.509 46.695 1.00 0.00 C ATOM 254 C ASP A 17 6.752 9.113 45.384 1.00 0.00 C ATOM 255 O ASP A 17 7.670 8.585 44.756 1.00 0.00 O ATOM 256 CB ASP A 17 4.953 7.748 46.447 1.00 0.00 C ATOM 257 CG ASP A 17 5.196 6.601 45.472 1.00 0.00 C ATOM 258 OD1 ASP A 17 6.287 6.532 44.930 1.00 0.00 O ATOM 259 OD2 ASP A 17 4.288 5.809 45.280 1.00 0.00 O1- ATOM 0 H ASP A 17 5.081 9.628 48.026 1.00 0.00 H new ATOM 0 HA ASP A 17 7.012 7.821 47.074 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.564 7.360 47.388 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.198 8.424 46.045 1.00 0.00 H new ATOM 264 N ALA A 18 6.141 10.220 44.980 1.00 0.00 N ATOM 265 CA ALA A 18 6.530 10.889 43.743 1.00 0.00 C ATOM 266 C ALA A 18 7.983 11.342 43.815 1.00 0.00 C ATOM 267 O ALA A 18 8.725 11.239 42.838 1.00 0.00 O ATOM 268 CB ALA A 18 5.626 12.098 43.495 1.00 0.00 C ATOM 0 H ALA A 18 5.379 10.672 45.486 1.00 0.00 H new ATOM 0 HA ALA A 18 6.422 10.183 42.920 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.924 12.591 42.570 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.591 11.767 43.413 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.719 12.798 44.325 1.00 0.00 H new ATOM 274 N GLU A 19 8.384 11.845 44.978 1.00 0.00 N ATOM 275 CA GLU A 19 9.752 12.313 45.168 1.00 0.00 C ATOM 276 C GLU A 19 10.732 11.157 44.977 1.00 0.00 C ATOM 277 O GLU A 19 11.786 11.323 44.363 1.00 0.00 O ATOM 278 CB GLU A 19 9.906 12.904 46.575 1.00 0.00 C ATOM 279 CG GLU A 19 11.332 13.438 46.777 1.00 0.00 C ATOM 280 CD GLU A 19 11.613 14.571 45.796 1.00 0.00 C ATOM 281 OE1 GLU A 19 10.661 15.152 45.302 1.00 0.00 O ATOM 282 OE2 GLU A 19 12.778 14.840 45.553 1.00 0.00 O1- ATOM 0 H GLU A 19 7.785 11.939 45.798 1.00 0.00 H new ATOM 0 HA GLU A 19 9.971 13.085 44.430 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.185 13.709 46.719 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.687 12.142 47.323 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.453 13.794 47.800 1.00 0.00 H new ATOM 0 HG3 GLU A 19 12.053 12.634 46.632 1.00 0.00 H new ATOM 289 N LEU A 20 10.377 9.993 45.510 1.00 0.00 N ATOM 290 CA LEU A 20 11.234 8.818 45.393 1.00 0.00 C ATOM 291 C LEU A 20 11.434 8.449 43.926 1.00 0.00 C ATOM 292 O LEU A 20 12.547 8.141 43.501 1.00 0.00 O ATOM 293 CB LEU A 20 10.603 7.641 46.151 1.00 0.00 C ATOM 294 CG LEU A 20 11.482 6.386 46.035 1.00 0.00 C ATOM 295 CD1 LEU A 20 12.873 6.653 46.635 1.00 0.00 C ATOM 296 CD2 LEU A 20 10.808 5.238 46.794 1.00 0.00 C ATOM 0 H LEU A 20 9.509 9.838 46.023 1.00 0.00 H new ATOM 0 HA LEU A 20 12.207 9.046 45.828 1.00 0.00 H new ATOM 0 HB2 LEU A 20 10.474 7.905 47.201 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.611 7.434 45.750 1.00 0.00 H new ATOM 0 HG LEU A 20 11.600 6.122 44.984 1.00 0.00 H new ATOM 0 HD11 LEU A 20 13.486 5.756 46.546 1.00 0.00 H new ATOM 0 HD12 LEU A 20 13.350 7.473 46.098 1.00 0.00 H new ATOM 0 HD13 LEU A 20 12.770 6.920 47.687 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.423 4.341 46.719 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.694 5.513 47.843 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.827 5.042 46.361 1.00 0.00 H new ATOM 308 N LYS A 21 10.352 8.481 43.156 1.00 0.00 N ATOM 309 CA LYS A 21 10.424 8.145 41.739 1.00 0.00 C ATOM 310 C LYS A 21 11.343 9.115 41.004 1.00 0.00 C ATOM 311 O LYS A 21 12.111 8.715 40.129 1.00 0.00 O ATOM 312 CB LYS A 21 9.028 8.192 41.117 1.00 0.00 C ATOM 313 CG LYS A 21 8.188 7.031 41.654 1.00 0.00 C ATOM 314 CD LYS A 21 6.792 7.079 41.032 1.00 0.00 C ATOM 315 CE LYS A 21 5.946 5.930 41.587 1.00 0.00 C ATOM 316 NZ LYS A 21 6.557 4.628 41.193 1.00 0.00 N1+ ATOM 0 H LYS A 21 9.421 8.734 43.486 1.00 0.00 H new ATOM 0 HA LYS A 21 10.828 7.137 41.646 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.546 9.141 41.351 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.100 8.130 40.031 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.669 6.081 41.420 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.116 7.092 42.740 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.316 8.035 41.253 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.863 7.002 39.947 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.884 6.001 42.673 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.927 5.996 41.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.843 3.875 41.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.904 4.689 40.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.351 4.410 41.829 1.00 0.00 H new ATOM 330 N ARG A 22 11.261 10.391 41.366 1.00 0.00 N ATOM 331 CA ARG A 22 12.093 11.408 40.732 1.00 0.00 C ATOM 332 C ARG A 22 13.570 11.134 41.001 1.00 0.00 C ATOM 333 O ARG A 22 14.413 11.309 40.122 1.00 0.00 O ATOM 334 CB ARG A 22 11.723 12.793 41.266 1.00 0.00 C ATOM 335 CG ARG A 22 10.337 13.185 40.754 1.00 0.00 C ATOM 336 CD ARG A 22 9.902 14.497 41.405 1.00 0.00 C ATOM 337 NE ARG A 22 10.806 15.575 41.021 1.00 0.00 N ATOM 338 CZ ARG A 22 10.729 16.773 41.592 1.00 0.00 C ATOM 339 NH1 ARG A 22 11.550 17.721 41.230 1.00 0.00 N1+ ATOM 340 NH2 ARG A 22 9.835 17.001 42.515 1.00 0.00 N ATOM 0 H ARG A 22 10.633 10.744 42.088 1.00 0.00 H new ATOM 0 HA ARG A 22 11.919 11.376 39.657 1.00 0.00 H new ATOM 0 HB2 ARG A 22 11.731 12.788 42.356 1.00 0.00 H new ATOM 0 HB3 ARG A 22 12.462 13.527 40.945 1.00 0.00 H new ATOM 0 HG2 ARG A 22 10.356 13.294 39.670 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.618 12.398 40.982 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.884 14.741 41.102 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.894 14.388 42.490 1.00 0.00 H new ATOM 0 HE ARG A 22 11.510 15.407 40.302 1.00 0.00 H new ATOM 0 HH11 ARG A 22 12.250 17.542 40.510 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.492 18.641 41.667 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.195 16.260 42.799 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.777 17.921 42.953 1.00 0.00 H new ATOM 354 N LEU A 23 13.875 10.705 42.221 1.00 0.00 N ATOM 355 CA LEU A 23 15.254 10.410 42.594 1.00 0.00 C ATOM 356 C LEU A 23 15.812 9.291 41.719 1.00 0.00 C ATOM 357 O LEU A 23 16.941 9.371 41.238 1.00 0.00 O ATOM 358 CB LEU A 23 15.315 10.004 44.074 1.00 0.00 C ATOM 359 CG LEU A 23 16.759 9.674 44.486 1.00 0.00 C ATOM 360 CD1 LEU A 23 17.663 10.903 44.286 1.00 0.00 C ATOM 361 CD2 LEU A 23 16.770 9.264 45.963 1.00 0.00 C ATOM 0 H LEU A 23 13.192 10.555 42.963 1.00 0.00 H new ATOM 0 HA LEU A 23 15.860 11.303 42.443 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.930 10.813 44.695 1.00 0.00 H new ATOM 0 HB3 LEU A 23 14.675 9.138 44.246 1.00 0.00 H new ATOM 0 HG LEU A 23 17.135 8.859 43.868 1.00 0.00 H new ATOM 0 HD11 LEU A 23 18.683 10.656 44.581 1.00 0.00 H new ATOM 0 HD12 LEU A 23 17.650 11.197 43.237 1.00 0.00 H new ATOM 0 HD13 LEU A 23 17.297 11.727 44.898 1.00 0.00 H new ATOM 0 HD21 LEU A 23 17.790 9.027 46.267 1.00 0.00 H new ATOM 0 HD22 LEU A 23 16.391 10.085 46.571 1.00 0.00 H new ATOM 0 HD23 LEU A 23 16.137 8.388 46.102 1.00 0.00 H new ATOM 458 N ASP A 29 21.074 14.400 37.037 1.00 0.00 N ATOM 459 CA ASP A 29 22.293 13.738 36.584 1.00 0.00 C ATOM 460 C ASP A 29 22.400 13.797 35.063 1.00 0.00 C ATOM 461 O ASP A 29 23.470 14.063 34.517 1.00 0.00 O ATOM 462 CB ASP A 29 22.295 12.278 37.038 1.00 0.00 C ATOM 463 CG ASP A 29 23.615 11.615 36.656 1.00 0.00 C ATOM 464 OD1 ASP A 29 24.380 12.236 35.937 1.00 0.00 O ATOM 465 OD2 ASP A 29 23.840 10.497 37.089 1.00 0.00 O1- ATOM 0 HA ASP A 29 23.148 14.256 37.020 1.00 0.00 H new ATOM 0 HB2 ASP A 29 22.150 12.224 38.117 1.00 0.00 H new ATOM 0 HB3 ASP A 29 21.464 11.744 36.578 1.00 0.00 H new ATOM 470 N HIS A 30 21.283 13.548 34.386 1.00 0.00 N ATOM 471 CA HIS A 30 21.264 13.576 32.927 1.00 0.00 C ATOM 472 C HIS A 30 21.660 14.958 32.413 1.00 0.00 C ATOM 473 O HIS A 30 22.480 15.079 31.503 1.00 0.00 O ATOM 474 CB HIS A 30 19.867 13.214 32.414 1.00 0.00 C ATOM 475 CG HIS A 30 19.850 13.293 30.912 1.00 0.00 C ATOM 476 ND1 HIS A 30 20.486 12.354 30.116 1.00 0.00 N ATOM 477 CD2 HIS A 30 19.275 14.191 30.048 1.00 0.00 C ATOM 478 CE1 HIS A 30 20.282 12.704 28.833 1.00 0.00 C ATOM 479 NE2 HIS A 30 19.549 13.817 28.735 1.00 0.00 N ATOM 0 H HIS A 30 20.387 13.326 34.819 1.00 0.00 H new ATOM 0 HA HIS A 30 21.984 12.845 32.558 1.00 0.00 H new ATOM 0 HB2 HIS A 30 19.597 12.209 32.739 1.00 0.00 H new ATOM 0 HB3 HIS A 30 19.126 13.895 32.833 1.00 0.00 H new ATOM 0 HD2 HIS A 30 18.698 15.056 30.342 1.00 0.00 H new ATOM 0 HE1 HIS A 30 20.664 12.153 27.986 1.00 0.00 H new ATOM 0 HE2 HIS A 30 19.254 14.291 27.881 1.00 0.00 H new ATOM 487 N ASP A 31 21.075 15.996 33.001 1.00 0.00 N ATOM 488 CA ASP A 31 21.377 17.362 32.592 1.00 0.00 C ATOM 489 C ASP A 31 22.852 17.676 32.821 1.00 0.00 C ATOM 490 O ASP A 31 23.491 18.337 32.003 1.00 0.00 O ATOM 491 CB ASP A 31 20.515 18.347 33.382 1.00 0.00 C ATOM 492 CG ASP A 31 19.064 18.260 32.920 1.00 0.00 C ATOM 493 OD1 ASP A 31 18.828 17.662 31.882 1.00 0.00 O ATOM 494 OD2 ASP A 31 18.210 18.794 33.609 1.00 0.00 O1- ATOM 0 H ASP A 31 20.394 15.919 33.757 1.00 0.00 H new ATOM 0 HA ASP A 31 21.157 17.460 31.529 1.00 0.00 H new ATOM 0 HB2 ASP A 31 20.580 18.126 34.447 1.00 0.00 H new ATOM 0 HB3 ASP A 31 20.889 19.362 33.244 1.00 0.00 H new ATOM 499 N LYS A 32 23.387 17.194 33.937 1.00 0.00 N ATOM 500 CA LYS A 32 24.791 17.426 34.263 1.00 0.00 C ATOM 501 C LYS A 32 25.693 16.789 33.210 1.00 0.00 C ATOM 502 O LYS A 32 26.711 17.362 32.823 1.00 0.00 O ATOM 503 CB LYS A 32 25.119 16.844 35.646 1.00 0.00 C ATOM 504 CG LYS A 32 24.493 17.711 36.761 1.00 0.00 C ATOM 505 CD LYS A 32 25.423 18.883 37.131 1.00 0.00 C ATOM 506 CE LYS A 32 26.503 18.419 38.120 1.00 0.00 C ATOM 507 NZ LYS A 32 27.298 19.597 38.568 1.00 0.00 N1+ ATOM 0 H LYS A 32 22.875 16.644 34.627 1.00 0.00 H new ATOM 0 HA LYS A 32 24.968 18.501 34.278 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.742 15.824 35.716 1.00 0.00 H new ATOM 0 HB3 LYS A 32 26.200 16.795 35.779 1.00 0.00 H new ATOM 0 HG2 LYS A 32 23.529 18.097 36.430 1.00 0.00 H new ATOM 0 HG3 LYS A 32 24.305 17.098 37.642 1.00 0.00 H new ATOM 0 HD2 LYS A 32 25.892 19.281 36.231 1.00 0.00 H new ATOM 0 HD3 LYS A 32 24.841 19.692 37.572 1.00 0.00 H new ATOM 0 HE2 LYS A 32 26.041 17.930 38.978 1.00 0.00 H new ATOM 0 HE3 LYS A 32 27.155 17.684 37.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 28.031 19.287 39.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 27.749 20.045 37.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 26.670 20.282 39.034 1.00 0.00 H new ATOM 521 N ARG A 33 25.312 15.602 32.752 1.00 0.00 N ATOM 522 CA ARG A 33 26.095 14.896 31.743 1.00 0.00 C ATOM 523 C ARG A 33 26.191 15.729 30.466 1.00 0.00 C ATOM 524 O ARG A 33 27.264 15.860 29.878 1.00 0.00 O ATOM 525 CB ARG A 33 25.445 13.535 31.445 1.00 0.00 C ATOM 526 CG ARG A 33 26.174 12.790 30.309 1.00 0.00 C ATOM 527 CD ARG A 33 27.631 12.502 30.689 1.00 0.00 C ATOM 528 NE ARG A 33 28.227 11.589 29.721 1.00 0.00 N ATOM 529 CZ ARG A 33 29.524 11.299 29.758 1.00 0.00 C ATOM 530 NH1 ARG A 33 30.034 10.478 28.882 1.00 0.00 N1+ ATOM 531 NH2 ARG A 33 30.287 11.836 30.671 1.00 0.00 N ATOM 0 H ARG A 33 24.473 15.111 33.060 1.00 0.00 H new ATOM 0 HA ARG A 33 27.104 14.734 32.124 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.454 12.922 32.346 1.00 0.00 H new ATOM 0 HB3 ARG A 33 24.400 13.683 31.171 1.00 0.00 H new ATOM 0 HG2 ARG A 33 25.659 11.854 30.093 1.00 0.00 H new ATOM 0 HG3 ARG A 33 26.143 13.388 29.398 1.00 0.00 H new ATOM 0 HD2 ARG A 33 28.198 13.432 30.721 1.00 0.00 H new ATOM 0 HD3 ARG A 33 27.676 12.067 31.687 1.00 0.00 H new ATOM 0 HE ARG A 33 27.639 11.166 29.003 1.00 0.00 H new ATOM 0 HH11 ARG A 33 29.438 10.059 28.169 1.00 0.00 H new ATOM 0 HH12 ARG A 33 31.029 10.256 28.910 1.00 0.00 H new ATOM 0 HH21 ARG A 33 29.888 12.478 31.356 1.00 0.00 H new ATOM 0 HH22 ARG A 33 31.282 11.614 30.699 1.00 0.00 H new ATOM 545 N GLU A 34 25.062 16.295 30.050 1.00 0.00 N ATOM 546 CA GLU A 34 25.036 17.120 28.845 1.00 0.00 C ATOM 547 C GLU A 34 25.905 18.360 29.028 1.00 0.00 C ATOM 548 O GLU A 34 26.605 18.783 28.108 1.00 0.00 O ATOM 549 CB GLU A 34 23.600 17.540 28.509 1.00 0.00 C ATOM 550 CG GLU A 34 22.799 16.327 28.019 1.00 0.00 C ATOM 551 CD GLU A 34 23.303 15.888 26.649 1.00 0.00 C ATOM 552 OE1 GLU A 34 23.990 16.671 26.014 1.00 0.00 O ATOM 553 OE2 GLU A 34 22.995 14.776 26.255 1.00 0.00 O1- ATOM 0 H GLU A 34 24.163 16.200 30.522 1.00 0.00 H new ATOM 0 HA GLU A 34 25.432 16.527 28.021 1.00 0.00 H new ATOM 0 HB2 GLU A 34 23.123 17.970 29.390 1.00 0.00 H new ATOM 0 HB3 GLU A 34 23.609 18.314 27.742 1.00 0.00 H new ATOM 0 HG2 GLU A 34 22.894 15.507 28.730 1.00 0.00 H new ATOM 0 HG3 GLU A 34 21.740 16.579 27.962 1.00 0.00 H new ATOM 560 N ALA A 35 25.853 18.938 30.223 1.00 0.00 N ATOM 561 CA ALA A 35 26.640 20.130 30.520 1.00 0.00 C ATOM 562 C ALA A 35 28.130 19.838 30.383 1.00 0.00 C ATOM 563 O ALA A 35 28.891 20.662 29.875 1.00 0.00 O ATOM 564 CB ALA A 35 26.342 20.610 31.941 1.00 0.00 C ATOM 0 H ALA A 35 25.279 18.604 30.997 1.00 0.00 H new ATOM 0 HA ALA A 35 26.368 20.909 29.807 1.00 0.00 H new ATOM 0 HB1 ALA A 35 26.933 21.500 32.156 1.00 0.00 H new ATOM 0 HB2 ALA A 35 25.282 20.848 32.030 1.00 0.00 H new ATOM 0 HB3 ALA A 35 26.598 19.824 32.652 1.00 0.00 H new ATOM 570 N GLU A 36 28.541 18.661 30.843 1.00 0.00 N ATOM 571 CA GLU A 36 29.944 18.271 30.769 1.00 0.00 C ATOM 572 C GLU A 36 30.406 18.199 29.314 1.00 0.00 C ATOM 573 O GLU A 36 31.506 18.642 28.981 1.00 0.00 O ATOM 574 CB GLU A 36 30.139 16.907 31.446 1.00 0.00 C ATOM 575 CG GLU A 36 31.623 16.515 31.441 1.00 0.00 C ATOM 576 CD GLU A 36 32.444 17.537 32.223 1.00 0.00 C ATOM 577 OE1 GLU A 36 32.908 18.486 31.614 1.00 0.00 O ATOM 578 OE2 GLU A 36 32.596 17.354 33.420 1.00 0.00 O1- ATOM 0 H GLU A 36 27.928 17.965 31.268 1.00 0.00 H new ATOM 0 HA GLU A 36 30.542 19.021 31.286 1.00 0.00 H new ATOM 0 HB2 GLU A 36 29.770 16.946 32.471 1.00 0.00 H new ATOM 0 HB3 GLU A 36 29.554 16.149 30.926 1.00 0.00 H new ATOM 0 HG2 GLU A 36 31.746 15.526 31.882 1.00 0.00 H new ATOM 0 HG3 GLU A 36 31.987 16.455 30.415 1.00 0.00 H new ATOM 585 N ARG A 37 29.565 17.632 28.456 1.00 0.00 N ATOM 586 CA ARG A 37 29.905 17.502 27.043 1.00 0.00 C ATOM 587 C ARG A 37 30.080 18.871 26.395 1.00 0.00 C ATOM 588 O ARG A 37 30.990 19.075 25.591 1.00 0.00 O ATOM 589 CB ARG A 37 28.808 16.727 26.311 1.00 0.00 C ATOM 590 CG ARG A 37 28.824 15.267 26.764 1.00 0.00 C ATOM 591 CD ARG A 37 27.679 14.510 26.092 1.00 0.00 C ATOM 592 NE ARG A 37 27.856 14.512 24.643 1.00 0.00 N ATOM 593 CZ ARG A 37 28.670 13.647 24.047 1.00 0.00 C ATOM 594 NH1 ARG A 37 28.810 13.670 22.750 1.00 0.00 N1+ ATOM 595 NH2 ARG A 37 29.329 12.777 24.760 1.00 0.00 N ATOM 0 H ARG A 37 28.651 17.258 28.710 1.00 0.00 H new ATOM 0 HA ARG A 37 30.848 16.960 26.970 1.00 0.00 H new ATOM 0 HB2 ARG A 37 27.835 17.172 26.517 1.00 0.00 H new ATOM 0 HB3 ARG A 37 28.964 16.786 25.234 1.00 0.00 H new ATOM 0 HG2 ARG A 37 29.778 14.806 26.508 1.00 0.00 H new ATOM 0 HG3 ARG A 37 28.724 15.211 27.848 1.00 0.00 H new ATOM 0 HD2 ARG A 37 27.646 13.485 26.460 1.00 0.00 H new ATOM 0 HD3 ARG A 37 26.726 14.973 26.350 1.00 0.00 H new ATOM 0 HE ARG A 37 27.345 15.190 24.077 1.00 0.00 H new ATOM 0 HH11 ARG A 37 28.295 14.352 22.193 1.00 0.00 H new ATOM 0 HH12 ARG A 37 29.435 13.006 22.293 1.00 0.00 H new ATOM 0 HH21 ARG A 37 29.219 12.761 25.774 1.00 0.00 H new ATOM 0 HH22 ARG A 37 29.954 12.112 24.304 1.00 0.00 H new ATOM 609 N LYS A 38 29.206 19.809 26.749 1.00 0.00 N ATOM 610 CA LYS A 38 29.280 21.154 26.189 1.00 0.00 C ATOM 611 C LYS A 38 30.586 21.834 26.593 1.00 0.00 C ATOM 612 O LYS A 38 31.202 22.540 25.794 1.00 0.00 O ATOM 613 CB LYS A 38 28.093 21.994 26.668 1.00 0.00 C ATOM 614 CG LYS A 38 26.803 21.490 26.005 1.00 0.00 C ATOM 615 CD LYS A 38 25.643 22.456 26.283 1.00 0.00 C ATOM 616 CE LYS A 38 25.199 22.355 27.745 1.00 0.00 C ATOM 617 NZ LYS A 38 23.972 23.176 27.946 1.00 0.00 N1+ ATOM 0 H LYS A 38 28.446 19.665 27.414 1.00 0.00 H new ATOM 0 HA LYS A 38 29.247 21.073 25.103 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.005 21.931 27.753 1.00 0.00 H new ATOM 0 HB3 LYS A 38 28.254 23.043 26.421 1.00 0.00 H new ATOM 0 HG2 LYS A 38 26.954 21.393 24.930 1.00 0.00 H new ATOM 0 HG3 LYS A 38 26.556 20.498 26.383 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.951 23.477 26.060 1.00 0.00 H new ATOM 0 HD3 LYS A 38 24.805 22.226 25.626 1.00 0.00 H new ATOM 0 HE2 LYS A 38 25.001 21.315 28.006 1.00 0.00 H new ATOM 0 HE3 LYS A 38 25.995 22.703 28.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 23.668 23.109 28.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 24.176 24.169 27.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 23.214 22.824 27.327 1.00 0.00 H new ATOM 631 N ALA A 39 30.999 21.620 27.837 1.00 0.00 N ATOM 632 CA ALA A 39 32.232 22.220 28.336 1.00 0.00 C ATOM 633 C ALA A 39 33.431 21.741 27.525 1.00 0.00 C ATOM 634 O ALA A 39 34.333 22.519 27.214 1.00 0.00 O ATOM 635 CB ALA A 39 32.431 21.858 29.808 1.00 0.00 C ATOM 0 H ALA A 39 30.503 21.040 28.514 1.00 0.00 H new ATOM 0 HA ALA A 39 32.151 23.302 28.236 1.00 0.00 H new ATOM 0 HB1 ALA A 39 33.354 22.310 30.172 1.00 0.00 H new ATOM 0 HB2 ALA A 39 31.589 22.231 30.391 1.00 0.00 H new ATOM 0 HB3 ALA A 39 32.492 20.775 29.911 1.00 0.00 H new ATOM 641 N LEU A 40 33.436 20.456 27.184 1.00 0.00 N ATOM 642 CA LEU A 40 34.531 19.885 26.410 1.00 0.00 C ATOM 643 C LEU A 40 34.609 20.536 25.033 1.00 0.00 C ATOM 644 O LEU A 40 35.696 20.807 24.525 1.00 0.00 O ATOM 645 CB LEU A 40 34.327 18.375 26.250 1.00 0.00 C ATOM 646 CG LEU A 40 34.502 17.671 27.604 1.00 0.00 C ATOM 647 CD1 LEU A 40 34.075 16.206 27.461 1.00 0.00 C ATOM 648 CD2 LEU A 40 35.973 17.741 28.069 1.00 0.00 C ATOM 0 H LEU A 40 32.699 19.795 27.430 1.00 0.00 H new ATOM 0 HA LEU A 40 35.463 20.072 26.943 1.00 0.00 H new ATOM 0 HB2 LEU A 40 33.332 18.175 25.854 1.00 0.00 H new ATOM 0 HB3 LEU A 40 35.043 17.978 25.530 1.00 0.00 H new ATOM 0 HG LEU A 40 33.883 18.171 28.349 1.00 0.00 H new ATOM 0 HD11 LEU A 40 34.195 15.697 28.417 1.00 0.00 H new ATOM 0 HD12 LEU A 40 33.030 16.160 27.154 1.00 0.00 H new ATOM 0 HD13 LEU A 40 34.695 15.718 26.709 1.00 0.00 H new ATOM 0 HD21 LEU A 40 36.075 17.237 29.030 1.00 0.00 H new ATOM 0 HD22 LEU A 40 36.611 17.252 27.333 1.00 0.00 H new ATOM 0 HD23 LEU A 40 36.272 18.784 28.173 1.00 0.00 H new ATOM 660 N GLU A 41 33.447 20.787 24.437 1.00 0.00 N ATOM 661 CA GLU A 41 33.387 21.409 23.116 1.00 0.00 C ATOM 662 C GLU A 41 34.024 22.795 23.158 1.00 0.00 C ATOM 663 O GLU A 41 34.720 23.198 22.225 1.00 0.00 O ATOM 664 CB GLU A 41 31.926 21.515 22.659 1.00 0.00 C ATOM 665 CG GLU A 41 31.850 22.124 21.252 1.00 0.00 C ATOM 666 CD GLU A 41 32.553 21.216 20.247 1.00 0.00 C ATOM 667 OE1 GLU A 41 32.714 20.045 20.547 1.00 0.00 O ATOM 668 OE2 GLU A 41 32.922 21.706 19.192 1.00 0.00 O1- ATOM 0 H GLU A 41 32.537 20.571 24.845 1.00 0.00 H new ATOM 0 HA GLU A 41 33.939 20.792 22.407 1.00 0.00 H new ATOM 0 HB2 GLU A 41 31.465 20.527 22.660 1.00 0.00 H new ATOM 0 HB3 GLU A 41 31.362 22.131 23.360 1.00 0.00 H new ATOM 0 HG2 GLU A 41 30.808 22.261 20.963 1.00 0.00 H new ATOM 0 HG3 GLU A 41 32.314 23.110 21.249 1.00 0.00 H new