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= -0.0783 (180deg=-0.541) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=-0.052) 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 37.088 3.382 46.981 1.00 0.00 N ATOM 166 CA LEU A 12 36.243 2.286 46.521 1.00 0.00 C ATOM 167 C LEU A 12 34.776 2.590 46.804 1.00 0.00 C ATOM 168 O LEU A 12 33.903 2.302 45.985 1.00 0.00 O ATOM 169 CB LEU A 12 36.641 0.987 47.229 1.00 0.00 C ATOM 170 CG LEU A 12 38.029 0.527 46.758 1.00 0.00 C ATOM 171 CD1 LEU A 12 38.493 -0.637 47.640 1.00 0.00 C ATOM 172 CD2 LEU A 12 37.980 0.075 45.283 1.00 0.00 C ATOM 0 HA LEU A 12 36.380 2.171 45.446 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.648 1.140 48.308 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.904 0.211 47.022 1.00 0.00 H new ATOM 0 HG LEU A 12 38.728 1.359 46.839 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.478 -0.971 47.313 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.547 -0.308 48.678 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.785 -1.461 47.557 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.973 -0.247 44.968 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.280 -0.754 45.180 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.653 0.906 44.658 1.00 0.00 H new ATOM 184 N GLU A 13 34.510 3.177 47.967 1.00 0.00 N ATOM 185 CA GLU A 13 33.141 3.520 48.341 1.00 0.00 C ATOM 186 C GLU A 13 32.565 4.554 47.380 1.00 0.00 C ATOM 187 O GLU A 13 31.396 4.481 47.001 1.00 0.00 O ATOM 188 CB GLU A 13 33.097 4.065 49.772 1.00 0.00 C ATOM 189 CG GLU A 13 33.346 2.930 50.773 1.00 0.00 C ATOM 190 CD GLU A 13 33.504 3.502 52.178 1.00 0.00 C ATOM 191 OE1 GLU A 13 33.669 4.706 52.291 1.00 0.00 O ATOM 192 OE2 GLU A 13 33.458 2.728 53.120 1.00 0.00 O1- ATOM 0 H GLU A 13 35.216 3.423 48.661 1.00 0.00 H new ATOM 0 HA GLU A 13 32.538 2.613 48.287 1.00 0.00 H new ATOM 0 HB2 GLU A 13 33.850 4.843 49.897 1.00 0.00 H new ATOM 0 HB3 GLU A 13 32.128 4.525 49.965 1.00 0.00 H new ATOM 0 HG2 GLU A 13 32.516 2.224 50.750 1.00 0.00 H new ATOM 0 HG3 GLU A 13 34.243 2.377 50.493 1.00 0.00 H new ATOM 199 N ASP A 14 33.394 5.516 46.987 1.00 0.00 N ATOM 200 CA ASP A 14 32.957 6.560 46.070 1.00 0.00 C ATOM 201 C ASP A 14 32.535 5.956 44.733 1.00 0.00 C ATOM 202 O ASP A 14 31.518 6.345 44.158 1.00 0.00 O ATOM 203 CB ASP A 14 34.089 7.564 45.843 1.00 0.00 C ATOM 204 CG ASP A 14 33.603 8.704 44.953 1.00 0.00 C ATOM 205 OD1 ASP A 14 32.502 8.601 44.439 1.00 0.00 O ATOM 206 OD2 ASP A 14 34.340 9.664 44.799 1.00 0.00 O1- ATOM 0 H ASP A 14 34.366 5.593 47.287 1.00 0.00 H new ATOM 0 HA ASP A 14 32.102 7.071 46.512 1.00 0.00 H new ATOM 0 HB2 ASP A 14 34.433 7.959 46.799 1.00 0.00 H new ATOM 0 HB3 ASP A 14 34.940 7.066 45.379 1.00 0.00 H new ATOM 211 N LEU A 15 33.325 5.005 44.246 1.00 0.00 N ATOM 212 CA LEU A 15 33.028 4.352 42.976 1.00 0.00 C ATOM 213 C LEU A 15 31.683 3.633 43.050 1.00 0.00 C ATOM 214 O LEU A 15 30.874 3.713 42.127 1.00 0.00 O ATOM 215 CB LEU A 15 34.141 3.354 42.634 1.00 0.00 C ATOM 216 CG LEU A 15 33.843 2.644 41.302 1.00 0.00 C ATOM 217 CD1 LEU A 15 33.750 3.670 40.162 1.00 0.00 C ATOM 218 CD2 LEU A 15 34.975 1.651 41.009 1.00 0.00 C ATOM 0 H LEU A 15 34.171 4.671 44.708 1.00 0.00 H new ATOM 0 HA LEU A 15 32.973 5.109 42.194 1.00 0.00 H new ATOM 0 HB2 LEU A 15 35.096 3.875 42.569 1.00 0.00 H new ATOM 0 HB3 LEU A 15 34.234 2.617 43.432 1.00 0.00 H new ATOM 0 HG LEU A 15 32.891 2.118 41.375 1.00 0.00 H new ATOM 0 HD11 LEU A 15 33.539 3.155 39.225 1.00 0.00 H new ATOM 0 HD12 LEU A 15 32.950 4.379 40.375 1.00 0.00 H new ATOM 0 HD13 LEU A 15 34.696 4.206 40.076 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.776 1.140 40.067 1.00 0.00 H new ATOM 0 HD22 LEU A 15 35.921 2.188 40.938 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.033 0.918 41.814 1.00 0.00 H new ATOM 230 N LYS A 16 31.453 2.928 44.153 1.00 0.00 N ATOM 231 CA LYS A 16 30.204 2.197 44.334 1.00 0.00 C ATOM 232 C LYS A 16 29.020 3.158 44.338 1.00 0.00 C ATOM 233 O LYS A 16 27.966 2.863 43.776 1.00 0.00 O ATOM 234 CB LYS A 16 30.237 1.422 45.657 1.00 0.00 C ATOM 235 CG LYS A 16 31.242 0.260 45.579 1.00 0.00 C ATOM 236 CD LYS A 16 30.614 -0.953 44.876 1.00 0.00 C ATOM 237 CE LYS A 16 31.577 -2.139 44.958 1.00 0.00 C ATOM 238 NZ LYS A 16 30.966 -3.320 44.284 1.00 0.00 N1+ ATOM 0 H LYS A 16 32.109 2.847 44.929 1.00 0.00 H new ATOM 0 HA LYS A 16 30.091 1.497 43.506 1.00 0.00 H new ATOM 0 HB2 LYS A 16 30.511 2.093 46.471 1.00 0.00 H new ATOM 0 HB3 LYS A 16 29.243 1.036 45.883 1.00 0.00 H new ATOM 0 HG2 LYS A 16 32.133 0.579 45.039 1.00 0.00 H new ATOM 0 HG3 LYS A 16 31.561 -0.020 46.583 1.00 0.00 H new ATOM 0 HD2 LYS A 16 29.664 -1.208 45.345 1.00 0.00 H new ATOM 0 HD3 LYS A 16 30.401 -0.714 43.834 1.00 0.00 H new ATOM 0 HE2 LYS A 16 32.525 -1.886 44.483 1.00 0.00 H new ATOM 0 HE3 LYS A 16 31.795 -2.373 46.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 31.619 -4.127 44.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 30.072 -3.565 44.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 30.780 -3.092 43.286 1.00 0.00 H new ATOM 252 N ASP A 17 29.199 4.311 44.976 1.00 0.00 N ATOM 253 CA ASP A 17 28.136 5.306 45.044 1.00 0.00 C ATOM 254 C ASP A 17 27.763 5.785 43.645 1.00 0.00 C ATOM 255 O ASP A 17 26.588 5.984 43.339 1.00 0.00 O ATOM 256 CB ASP A 17 28.589 6.497 45.891 1.00 0.00 C ATOM 257 CG ASP A 17 28.654 6.097 47.362 1.00 0.00 C ATOM 258 OD1 ASP A 17 28.130 5.046 47.693 1.00 0.00 O ATOM 259 OD2 ASP A 17 29.228 6.848 48.133 1.00 0.00 O1- ATOM 0 H ASP A 17 30.063 4.577 45.449 1.00 0.00 H new ATOM 0 HA ASP A 17 27.261 4.847 45.504 1.00 0.00 H new ATOM 0 HB2 ASP A 17 29.567 6.841 45.556 1.00 0.00 H new ATOM 0 HB3 ASP A 17 27.897 7.329 45.762 1.00 0.00 H new ATOM 264 N ALA A 18 28.773 5.966 42.800 1.00 0.00 N ATOM 265 CA ALA A 18 28.540 6.419 41.434 1.00 0.00 C ATOM 266 C ALA A 18 27.685 5.412 40.671 1.00 0.00 C ATOM 267 O ALA A 18 26.806 5.789 39.897 1.00 0.00 O ATOM 268 CB ALA A 18 29.876 6.607 40.712 1.00 0.00 C ATOM 0 H ALA A 18 29.753 5.807 43.035 1.00 0.00 H new ATOM 0 HA ALA A 18 28.010 7.371 41.473 1.00 0.00 H new ATOM 0 HB1 ALA A 18 29.694 6.946 39.692 1.00 0.00 H new ATOM 0 HB2 ALA A 18 30.473 7.350 41.240 1.00 0.00 H new ATOM 0 HB3 ALA A 18 30.414 5.659 40.689 1.00 0.00 H new ATOM 274 N GLU A 19 27.951 4.129 40.896 1.00 0.00 N ATOM 275 CA GLU A 19 27.204 3.074 40.225 1.00 0.00 C ATOM 276 C GLU A 19 25.725 3.149 40.595 1.00 0.00 C ATOM 277 O GLU A 19 24.853 2.990 39.739 1.00 0.00 O ATOM 278 CB GLU A 19 27.766 1.705 40.618 1.00 0.00 C ATOM 279 CG GLU A 19 27.023 0.600 39.863 1.00 0.00 C ATOM 280 CD GLU A 19 27.630 -0.758 40.197 1.00 0.00 C ATOM 281 OE1 GLU A 19 28.570 -0.790 40.974 1.00 0.00 O ATOM 282 OE2 GLU A 19 27.147 -1.747 39.671 1.00 0.00 O1- ATOM 0 H GLU A 19 28.674 3.797 41.534 1.00 0.00 H new ATOM 0 HA GLU A 19 27.304 3.209 39.148 1.00 0.00 H new ATOM 0 HB2 GLU A 19 28.831 1.660 40.390 1.00 0.00 H new ATOM 0 HB3 GLU A 19 27.664 1.555 41.693 1.00 0.00 H new ATOM 0 HG2 GLU A 19 25.967 0.611 40.132 1.00 0.00 H new ATOM 0 HG3 GLU A 19 27.081 0.779 38.789 1.00 0.00 H new ATOM 289 N LEU A 20 25.450 3.391 41.871 1.00 0.00 N ATOM 290 CA LEU A 20 24.073 3.482 42.340 1.00 0.00 C ATOM 291 C LEU A 20 23.348 4.624 41.633 1.00 0.00 C ATOM 292 O LEU A 20 22.213 4.468 41.185 1.00 0.00 O ATOM 293 CB LEU A 20 24.057 3.708 43.859 1.00 0.00 C ATOM 294 CG LEU A 20 22.613 3.826 44.375 1.00 0.00 C ATOM 295 CD1 LEU A 20 21.833 2.535 44.071 1.00 0.00 C ATOM 296 CD2 LEU A 20 22.648 4.059 45.889 1.00 0.00 C ATOM 0 H LEU A 20 26.156 3.527 42.594 1.00 0.00 H new ATOM 0 HA LEU A 20 23.558 2.549 42.111 1.00 0.00 H new ATOM 0 HB2 LEU A 20 24.561 2.882 44.360 1.00 0.00 H new ATOM 0 HB3 LEU A 20 24.611 4.614 44.103 1.00 0.00 H new ATOM 0 HG LEU A 20 22.117 4.660 43.878 1.00 0.00 H new ATOM 0 HD11 LEU A 20 20.812 2.631 44.441 1.00 0.00 H new ATOM 0 HD12 LEU A 20 21.814 2.366 42.994 1.00 0.00 H new ATOM 0 HD13 LEU A 20 22.319 1.692 44.562 1.00 0.00 H new ATOM 0 HD21 LEU A 20 21.629 4.145 46.268 1.00 0.00 H new ATOM 0 HD22 LEU A 20 23.146 3.220 46.375 1.00 0.00 H new ATOM 0 HD23 LEU A 20 23.193 4.978 46.103 1.00 0.00 H new ATOM 308 N LYS A 21 24.013 5.771 41.535 1.00 0.00 N ATOM 309 CA LYS A 21 23.421 6.930 40.879 1.00 0.00 C ATOM 310 C LYS A 21 23.147 6.631 39.408 1.00 0.00 C ATOM 311 O LYS A 21 22.119 7.035 38.865 1.00 0.00 O ATOM 312 CB LYS A 21 24.362 8.132 40.989 1.00 0.00 C ATOM 313 CG LYS A 21 24.414 8.608 42.443 1.00 0.00 C ATOM 314 CD LYS A 21 25.354 9.808 42.556 1.00 0.00 C ATOM 315 CE LYS A 21 25.423 10.270 44.011 1.00 0.00 C ATOM 316 NZ LYS A 21 24.074 10.726 44.453 1.00 0.00 N1+ ATOM 0 H LYS A 21 24.954 5.922 41.898 1.00 0.00 H new ATOM 0 HA LYS A 21 22.478 7.161 41.374 1.00 0.00 H new ATOM 0 HB2 LYS A 21 25.361 7.858 40.649 1.00 0.00 H new ATOM 0 HB3 LYS A 21 24.016 8.939 40.343 1.00 0.00 H new ATOM 0 HG2 LYS A 21 23.415 8.882 42.782 1.00 0.00 H new ATOM 0 HG3 LYS A 21 24.759 7.801 43.089 1.00 0.00 H new ATOM 0 HD2 LYS A 21 26.349 9.538 42.202 1.00 0.00 H new ATOM 0 HD3 LYS A 21 25.000 10.621 41.922 1.00 0.00 H new ATOM 0 HE2 LYS A 21 25.769 9.455 44.646 1.00 0.00 H new ATOM 0 HE3 LYS A 21 26.144 11.081 44.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 24.171 11.339 45.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 23.618 11.257 43.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 23.491 9.900 44.696 1.00 0.00 H new ATOM 330 N ARG A 22 24.072 5.921 38.772 1.00 0.00 N ATOM 331 CA ARG A 22 23.920 5.571 37.364 1.00 0.00 C ATOM 332 C ARG A 22 22.668 4.725 37.157 1.00 0.00 C ATOM 333 O ARG A 22 21.904 4.949 36.218 1.00 0.00 O ATOM 334 CB ARG A 22 25.151 4.799 36.882 1.00 0.00 C ATOM 335 CG ARG A 22 25.005 4.472 35.394 1.00 0.00 C ATOM 336 CD ARG A 22 26.291 3.819 34.887 1.00 0.00 C ATOM 337 NE ARG A 22 26.150 3.452 33.481 1.00 0.00 N ATOM 338 CZ ARG A 22 26.318 4.349 32.515 1.00 0.00 C ATOM 339 NH1 ARG A 22 26.186 3.997 31.265 1.00 0.00 N1+ ATOM 340 NH2 ARG A 22 26.615 5.585 32.815 1.00 0.00 N ATOM 0 H ARG A 22 24.930 5.578 39.205 1.00 0.00 H new ATOM 0 HA ARG A 22 23.822 6.490 36.786 1.00 0.00 H new ATOM 0 HB2 ARG A 22 26.051 5.391 37.047 1.00 0.00 H new ATOM 0 HB3 ARG A 22 25.264 3.880 37.457 1.00 0.00 H new ATOM 0 HG2 ARG A 22 24.159 3.802 35.239 1.00 0.00 H new ATOM 0 HG3 ARG A 22 24.799 5.381 34.829 1.00 0.00 H new ATOM 0 HD2 ARG A 22 27.129 4.506 35.009 1.00 0.00 H new ATOM 0 HD3 ARG A 22 26.516 2.933 35.481 1.00 0.00 H new ATOM 0 HE ARG A 22 25.918 2.489 33.236 1.00 0.00 H new ATOM 0 HH11 ARG A 22 25.954 3.032 31.029 1.00 0.00 H new ATOM 0 HH12 ARG A 22 26.315 4.687 30.525 1.00 0.00 H new ATOM 0 HH21 ARG A 22 26.718 5.862 33.791 1.00 0.00 H new ATOM 0 HH22 ARG A 22 26.744 6.273 32.073 1.00 0.00 H new ATOM 354 N LEU A 23 22.464 3.755 38.041 1.00 0.00 N ATOM 355 CA LEU A 23 21.300 2.878 37.949 1.00 0.00 C ATOM 356 C LEU A 23 20.013 3.681 38.116 1.00 0.00 C ATOM 357 O LEU A 23 19.016 3.423 37.439 1.00 0.00 O ATOM 358 CB LEU A 23 21.372 1.800 39.034 1.00 0.00 C ATOM 359 CG LEU A 23 22.522 0.824 38.739 1.00 0.00 C ATOM 360 CD1 LEU A 23 22.712 -0.101 39.945 1.00 0.00 C ATOM 361 CD2 LEU A 23 22.210 -0.019 37.482 1.00 0.00 C ATOM 0 H LEU A 23 23.085 3.556 38.826 1.00 0.00 H new ATOM 0 HA LEU A 23 21.299 2.407 36.966 1.00 0.00 H new ATOM 0 HB2 LEU A 23 21.521 2.265 40.009 1.00 0.00 H new ATOM 0 HB3 LEU A 23 20.428 1.257 39.080 1.00 0.00 H new ATOM 0 HG LEU A 23 23.434 1.392 38.556 1.00 0.00 H new ATOM 0 HD11 LEU A 23 23.526 -0.797 39.745 1.00 0.00 H new ATOM 0 HD12 LEU A 23 22.952 0.494 40.826 1.00 0.00 H new ATOM 0 HD13 LEU A 23 21.793 -0.659 40.124 1.00 0.00 H new ATOM 0 HD21 LEU A 23 23.036 -0.704 37.289 1.00 0.00 H new ATOM 0 HD22 LEU A 23 21.296 -0.590 37.644 1.00 0.00 H new ATOM 0 HD23 LEU A 23 22.078 0.641 36.625 1.00 0.00 H new ATOM 458 N ASP A 29 20.774 14.211 36.979 1.00 0.00 N ATOM 459 CA ASP A 29 22.087 13.647 36.684 1.00 0.00 C ATOM 460 C ASP A 29 22.383 13.719 35.188 1.00 0.00 C ATOM 461 O ASP A 29 23.504 14.019 34.784 1.00 0.00 O ATOM 462 CB ASP A 29 22.147 12.191 37.148 1.00 0.00 C ATOM 463 CG ASP A 29 22.183 12.129 38.672 1.00 0.00 C ATOM 464 OD1 ASP A 29 22.410 13.161 39.282 1.00 0.00 O ATOM 465 OD2 ASP A 29 21.985 11.051 39.205 1.00 0.00 O1- ATOM 0 HA ASP A 29 22.837 14.230 37.218 1.00 0.00 H new ATOM 0 HB2 ASP A 29 21.280 11.646 36.774 1.00 0.00 H new ATOM 0 HB3 ASP A 29 23.031 11.706 36.735 1.00 0.00 H new ATOM 470 N HIS A 30 21.369 13.446 34.373 1.00 0.00 N ATOM 471 CA HIS A 30 21.540 13.490 32.924 1.00 0.00 C ATOM 472 C HIS A 30 21.865 14.907 32.466 1.00 0.00 C ATOM 473 O HIS A 30 22.692 15.107 31.576 1.00 0.00 O ATOM 474 CB HIS A 30 20.266 13.005 32.224 1.00 0.00 C ATOM 475 CG HIS A 30 20.115 11.521 32.422 1.00 0.00 C ATOM 476 ND1 HIS A 30 20.982 10.608 31.844 1.00 0.00 N ATOM 477 CD2 HIS A 30 19.199 10.776 33.124 1.00 0.00 C ATOM 478 CE1 HIS A 30 20.575 9.377 32.204 1.00 0.00 C ATOM 479 NE2 HIS A 30 19.492 9.423 32.985 1.00 0.00 N ATOM 0 H HIS A 30 20.431 13.195 34.685 1.00 0.00 H new ATOM 0 HA HIS A 30 22.368 12.833 32.659 1.00 0.00 H new ATOM 0 HB2 HIS A 30 19.397 13.526 32.626 1.00 0.00 H new ATOM 0 HB3 HIS A 30 20.313 13.237 31.160 1.00 0.00 H new ATOM 0 HD2 HIS A 30 18.377 11.179 33.697 1.00 0.00 H new ATOM 0 HE1 HIS A 30 21.064 8.464 31.899 1.00 0.00 H new ATOM 0 HE2 HIS A 30 18.988 8.635 33.392 1.00 0.00 H new ATOM 487 N ASP A 31 21.210 15.887 33.080 1.00 0.00 N ATOM 488 CA ASP A 31 21.438 17.283 32.727 1.00 0.00 C ATOM 489 C ASP A 31 22.889 17.673 32.990 1.00 0.00 C ATOM 490 O ASP A 31 23.497 18.401 32.205 1.00 0.00 O ATOM 491 CB ASP A 31 20.510 18.186 33.543 1.00 0.00 C ATOM 492 CG ASP A 31 19.072 18.033 33.055 1.00 0.00 C ATOM 493 OD1 ASP A 31 18.886 17.462 31.994 1.00 0.00 O ATOM 494 OD2 ASP A 31 18.182 18.488 33.752 1.00 0.00 O1- ATOM 0 H ASP A 31 20.522 15.742 33.819 1.00 0.00 H new ATOM 0 HA ASP A 31 21.227 17.408 31.665 1.00 0.00 H new ATOM 0 HB2 ASP A 31 20.574 17.927 34.600 1.00 0.00 H new ATOM 0 HB3 ASP A 31 20.826 19.225 33.450 1.00 0.00 H new ATOM 499 N LYS A 32 23.439 17.180 34.094 1.00 0.00 N ATOM 500 CA LYS A 32 24.825 17.481 34.443 1.00 0.00 C ATOM 501 C LYS A 32 25.774 16.929 33.386 1.00 0.00 C ATOM 502 O LYS A 32 26.760 17.574 33.025 1.00 0.00 O ATOM 503 CB LYS A 32 25.177 16.890 35.812 1.00 0.00 C ATOM 504 CG LYS A 32 24.458 17.668 36.921 1.00 0.00 C ATOM 505 CD LYS A 32 24.818 17.066 38.280 1.00 0.00 C ATOM 506 CE LYS A 32 24.109 17.847 39.389 1.00 0.00 C ATOM 507 NZ LYS A 32 24.455 17.254 40.713 1.00 0.00 N1+ ATOM 0 H LYS A 32 22.954 16.576 34.757 1.00 0.00 H new ATOM 0 HA LYS A 32 24.935 18.565 34.487 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.889 15.839 35.848 1.00 0.00 H new ATOM 0 HB3 LYS A 32 26.255 16.931 35.968 1.00 0.00 H new ATOM 0 HG2 LYS A 32 24.746 18.719 36.889 1.00 0.00 H new ATOM 0 HG3 LYS A 32 23.380 17.628 36.768 1.00 0.00 H new ATOM 0 HD2 LYS A 32 24.524 16.017 38.314 1.00 0.00 H new ATOM 0 HD3 LYS A 32 25.897 17.099 38.430 1.00 0.00 H new ATOM 0 HE2 LYS A 32 24.407 18.895 39.359 1.00 0.00 H new ATOM 0 HE3 LYS A 32 23.030 17.818 39.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 23.974 17.784 41.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 24.149 16.260 40.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 25.484 17.304 40.857 1.00 0.00 H new ATOM 521 N ARG A 33 25.470 15.735 32.890 1.00 0.00 N ATOM 522 CA ARG A 33 26.304 15.108 31.867 1.00 0.00 C ATOM 523 C ARG A 33 26.300 15.944 30.592 1.00 0.00 C ATOM 524 O ARG A 33 27.327 16.094 29.933 1.00 0.00 O ATOM 525 CB ARG A 33 25.796 13.692 31.558 1.00 0.00 C ATOM 526 CG ARG A 33 26.080 12.737 32.733 1.00 0.00 C ATOM 527 CD ARG A 33 27.514 12.193 32.647 1.00 0.00 C ATOM 528 NE ARG A 33 27.762 11.259 33.739 1.00 0.00 N ATOM 529 CZ ARG A 33 28.930 10.635 33.858 1.00 0.00 C ATOM 530 NH1 ARG A 33 29.128 9.805 34.844 1.00 0.00 N1+ ATOM 531 NH2 ARG A 33 29.878 10.854 32.989 1.00 0.00 N ATOM 0 H ARG A 33 24.660 15.184 33.175 1.00 0.00 H new ATOM 0 HA ARG A 33 27.324 15.046 32.247 1.00 0.00 H new ATOM 0 HB2 ARG A 33 24.725 13.721 31.359 1.00 0.00 H new ATOM 0 HB3 ARG A 33 26.278 13.317 30.655 1.00 0.00 H new ATOM 0 HG2 ARG A 33 25.939 13.261 33.678 1.00 0.00 H new ATOM 0 HG3 ARG A 33 25.369 11.911 32.718 1.00 0.00 H new ATOM 0 HD2 ARG A 33 27.665 11.694 31.690 1.00 0.00 H new ATOM 0 HD3 ARG A 33 28.227 13.016 32.693 1.00 0.00 H new ATOM 0 HE ARG A 33 27.027 11.081 34.423 1.00 0.00 H new ATOM 0 HH11 ARG A 33 28.387 9.635 35.524 1.00 0.00 H new ATOM 0 HH12 ARG A 33 30.024 9.326 34.935 1.00 0.00 H new ATOM 0 HH21 ARG A 33 29.723 11.504 32.218 1.00 0.00 H new ATOM 0 HH22 ARG A 33 30.774 10.375 33.080 1.00 0.00 H new ATOM 545 N GLU A 34 25.135 16.486 30.249 1.00 0.00 N ATOM 546 CA GLU A 34 25.008 17.303 29.049 1.00 0.00 C ATOM 547 C GLU A 34 25.900 18.538 29.151 1.00 0.00 C ATOM 548 O GLU A 34 26.562 18.919 28.186 1.00 0.00 O ATOM 549 CB GLU A 34 23.550 17.732 28.861 1.00 0.00 C ATOM 550 CG GLU A 34 23.408 18.539 27.566 1.00 0.00 C ATOM 551 CD GLU A 34 21.946 18.904 27.340 1.00 0.00 C ATOM 552 OE1 GLU A 34 21.127 18.531 28.164 1.00 0.00 O ATOM 553 OE2 GLU A 34 21.665 19.551 26.344 1.00 0.00 O1- ATOM 0 H GLU A 34 24.272 16.375 30.781 1.00 0.00 H new ATOM 0 HA GLU A 34 25.322 16.711 28.189 1.00 0.00 H new ATOM 0 HB2 GLU A 34 22.905 16.854 28.826 1.00 0.00 H new ATOM 0 HB3 GLU A 34 23.226 18.332 29.711 1.00 0.00 H new ATOM 0 HG2 GLU A 34 24.013 19.444 27.623 1.00 0.00 H new ATOM 0 HG3 GLU A 34 23.781 17.958 26.723 1.00 0.00 H new ATOM 560 N ALA A 35 25.912 19.157 30.327 1.00 0.00 N ATOM 561 CA ALA A 35 26.727 20.347 30.544 1.00 0.00 C ATOM 562 C ALA A 35 28.205 20.028 30.347 1.00 0.00 C ATOM 563 O ALA A 35 28.950 20.821 29.773 1.00 0.00 O ATOM 564 CB ALA A 35 26.501 20.883 31.959 1.00 0.00 C ATOM 0 H ALA A 35 25.371 18.858 31.138 1.00 0.00 H new ATOM 0 HA ALA A 35 26.432 21.104 29.818 1.00 0.00 H new ATOM 0 HB1 ALA A 35 27.113 21.772 32.114 1.00 0.00 H new ATOM 0 HB2 ALA A 35 25.449 21.140 32.087 1.00 0.00 H new ATOM 0 HB3 ALA A 35 26.779 20.120 32.686 1.00 0.00 H new ATOM 570 N GLU A 36 28.622 18.862 30.828 1.00 0.00 N ATOM 571 CA GLU A 36 30.014 18.448 30.700 1.00 0.00 C ATOM 572 C GLU A 36 30.396 18.298 29.230 1.00 0.00 C ATOM 573 O GLU A 36 31.498 18.666 28.825 1.00 0.00 O ATOM 574 CB GLU A 36 30.232 17.118 31.423 1.00 0.00 C ATOM 575 CG GLU A 36 30.137 17.336 32.935 1.00 0.00 C ATOM 576 CD GLU A 36 30.179 15.995 33.659 1.00 0.00 C ATOM 577 OE1 GLU A 36 30.051 14.980 32.993 1.00 0.00 O ATOM 578 OE2 GLU A 36 30.340 16.001 34.869 1.00 0.00 O1- ATOM 0 H GLU A 36 28.021 18.191 31.307 1.00 0.00 H new ATOM 0 HA GLU A 36 30.644 19.215 31.151 1.00 0.00 H new ATOM 0 HB2 GLU A 36 29.486 16.391 31.102 1.00 0.00 H new ATOM 0 HB3 GLU A 36 31.208 16.708 31.165 1.00 0.00 H new ATOM 0 HG2 GLU A 36 30.960 17.967 33.272 1.00 0.00 H new ATOM 0 HG3 GLU A 36 29.213 17.861 33.178 1.00 0.00 H new ATOM 585 N ARG A 37 29.478 17.755 28.438 1.00 0.00 N ATOM 586 CA ARG A 37 29.730 17.560 27.015 1.00 0.00 C ATOM 587 C ARG A 37 29.993 18.900 26.333 1.00 0.00 C ATOM 588 O ARG A 37 30.915 19.027 25.527 1.00 0.00 O ATOM 589 CB ARG A 37 28.527 16.874 26.361 1.00 0.00 C ATOM 590 CG ARG A 37 28.837 16.571 24.892 1.00 0.00 C ATOM 591 CD ARG A 37 27.626 15.892 24.246 1.00 0.00 C ATOM 592 NE ARG A 37 27.360 14.614 24.894 1.00 0.00 N ATOM 593 CZ ARG A 37 28.031 13.516 24.554 1.00 0.00 C ATOM 594 NH1 ARG A 37 27.773 12.383 25.149 1.00 0.00 N1+ ATOM 595 NH2 ARG A 37 28.946 13.573 23.626 1.00 0.00 N ATOM 0 H ARG A 37 28.559 17.444 28.754 1.00 0.00 H new ATOM 0 HA ARG A 37 30.611 16.928 26.901 1.00 0.00 H new ATOM 0 HB2 ARG A 37 28.291 15.951 26.890 1.00 0.00 H new ATOM 0 HB3 ARG A 37 27.648 17.515 26.432 1.00 0.00 H new ATOM 0 HG2 ARG A 37 29.077 17.493 24.362 1.00 0.00 H new ATOM 0 HG3 ARG A 37 29.712 15.925 24.819 1.00 0.00 H new ATOM 0 HD2 ARG A 37 26.752 16.538 24.327 1.00 0.00 H new ATOM 0 HD3 ARG A 37 27.811 15.737 23.183 1.00 0.00 H new ATOM 0 HE ARG A 37 26.647 14.560 25.621 1.00 0.00 H new ATOM 0 HH11 ARG A 37 27.057 12.339 25.874 1.00 0.00 H new ATOM 0 HH12 ARG A 37 28.287 11.541 24.888 1.00 0.00 H new ATOM 0 HH21 ARG A 37 29.147 14.459 23.162 1.00 0.00 H new ATOM 0 HH22 ARG A 37 29.461 12.732 23.365 1.00 0.00 H new ATOM 609 N LYS A 38 29.178 19.898 26.663 1.00 0.00 N ATOM 610 CA LYS A 38 29.333 21.223 26.076 1.00 0.00 C ATOM 611 C LYS A 38 30.688 21.818 26.451 1.00 0.00 C ATOM 612 O LYS A 38 31.344 22.459 25.630 1.00 0.00 O ATOM 613 CB LYS A 38 28.214 22.147 26.564 1.00 0.00 C ATOM 614 CG LYS A 38 26.882 21.714 25.937 1.00 0.00 C ATOM 615 CD LYS A 38 25.787 22.748 26.237 1.00 0.00 C ATOM 616 CE LYS A 38 25.376 22.681 27.712 1.00 0.00 C ATOM 617 NZ LYS A 38 24.195 23.562 27.934 1.00 0.00 N1+ ATOM 0 H LYS A 38 28.410 19.815 27.329 1.00 0.00 H new ATOM 0 HA LYS A 38 29.277 21.129 24.992 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.145 22.110 27.651 1.00 0.00 H new ATOM 0 HB3 LYS A 38 28.437 23.179 26.294 1.00 0.00 H new ATOM 0 HG2 LYS A 38 27.000 21.602 24.859 1.00 0.00 H new ATOM 0 HG3 LYS A 38 26.588 20.740 26.328 1.00 0.00 H new ATOM 0 HD2 LYS A 38 26.148 23.749 25.999 1.00 0.00 H new ATOM 0 HD3 LYS A 38 24.920 22.563 25.603 1.00 0.00 H new ATOM 0 HE2 LYS A 38 25.135 21.654 27.988 1.00 0.00 H new ATOM 0 HE3 LYS A 38 26.204 22.996 28.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 23.913 23.519 28.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 24.441 24.541 27.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 23.406 23.241 27.338 1.00 0.00 H new ATOM 631 N ALA A 39 31.099 21.601 27.697 1.00 0.00 N ATOM 632 CA ALA A 39 32.377 22.121 28.170 1.00 0.00 C ATOM 633 C ALA A 39 33.527 21.536 27.356 1.00 0.00 C ATOM 634 O ALA A 39 34.482 22.237 27.019 1.00 0.00 O ATOM 635 CB ALA A 39 32.566 21.776 29.648 1.00 0.00 C ATOM 0 H ALA A 39 30.571 21.073 28.392 1.00 0.00 H new ATOM 0 HA ALA A 39 32.376 23.204 28.048 1.00 0.00 H new ATOM 0 HB1 ALA A 39 33.523 22.168 29.994 1.00 0.00 H new ATOM 0 HB2 ALA A 39 31.760 22.221 30.231 1.00 0.00 H new ATOM 0 HB3 ALA A 39 32.551 20.693 29.774 1.00 0.00 H new ATOM 641 N LEU A 40 33.429 20.249 27.043 1.00 0.00 N ATOM 642 CA LEU A 40 34.467 19.579 26.267 1.00 0.00 C ATOM 643 C LEU A 40 34.599 20.227 24.893 1.00 0.00 C ATOM 644 O LEU A 40 35.706 20.478 24.417 1.00 0.00 O ATOM 645 CB LEU A 40 34.125 18.091 26.120 1.00 0.00 C ATOM 646 CG LEU A 40 35.199 17.365 25.294 1.00 0.00 C ATOM 647 CD1 LEU A 40 36.569 17.478 25.986 1.00 0.00 C ATOM 648 CD2 LEU A 40 34.810 15.888 25.164 1.00 0.00 C ATOM 0 H LEU A 40 32.647 19.652 27.312 1.00 0.00 H new ATOM 0 HA LEU A 40 35.419 19.675 26.789 1.00 0.00 H new ATOM 0 HB2 LEU A 40 34.045 17.632 27.105 1.00 0.00 H new ATOM 0 HB3 LEU A 40 33.153 17.982 25.638 1.00 0.00 H new ATOM 0 HG LEU A 40 35.267 17.822 24.307 1.00 0.00 H new ATOM 0 HD11 LEU A 40 37.321 16.960 25.391 1.00 0.00 H new ATOM 0 HD12 LEU A 40 36.843 18.529 26.082 1.00 0.00 H new ATOM 0 HD13 LEU A 40 36.515 17.026 26.976 1.00 0.00 H new ATOM 0 HD21 LEU A 40 35.565 15.363 24.579 1.00 0.00 H new ATOM 0 HD22 LEU A 40 34.743 15.441 26.156 1.00 0.00 H new ATOM 0 HD23 LEU A 40 33.845 15.809 24.664 1.00 0.00 H new ATOM 660 N GLU A 41 33.460 20.494 24.259 1.00 0.00 N ATOM 661 CA GLU A 41 33.459 21.113 22.939 1.00 0.00 C ATOM 662 C GLU A 41 34.077 22.507 23.003 1.00 0.00 C ATOM 663 O GLU A 41 34.810 22.912 22.100 1.00 0.00 O ATOM 664 CB GLU A 41 32.029 21.207 22.406 1.00 0.00 C ATOM 665 CG GLU A 41 31.488 19.802 22.134 1.00 0.00 C ATOM 666 CD GLU A 41 32.220 19.182 20.948 1.00 0.00 C ATOM 667 OE1 GLU A 41 32.841 19.924 20.206 1.00 0.00 O ATOM 668 OE2 GLU A 41 32.147 17.973 20.800 1.00 0.00 O1- ATOM 0 H GLU A 41 32.534 20.293 24.635 1.00 0.00 H new ATOM 0 HA GLU A 41 34.054 20.495 22.267 1.00 0.00 H new ATOM 0 HB2 GLU A 41 31.394 21.718 23.129 1.00 0.00 H new ATOM 0 HB3 GLU A 41 32.010 21.798 21.491 1.00 0.00 H new ATOM 0 HG2 GLU A 41 31.615 19.177 23.018 1.00 0.00 H new ATOM 0 HG3 GLU A 41 30.419 19.849 21.928 1.00 0.00 H new