USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=2 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=-0.151) USER MOD Single : A 21 LYS NZ :NH3+ 162:sc= -0.0554 (180deg=-0.487) 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 11.032 14.025 61.606 1.00 0.00 N ATOM 166 CA LEU A 12 10.332 14.759 60.558 1.00 0.00 C ATOM 167 C LEU A 12 11.330 15.374 59.579 1.00 0.00 C ATOM 168 O LEU A 12 11.107 15.370 58.368 1.00 0.00 O ATOM 169 CB LEU A 12 9.463 15.868 61.171 1.00 0.00 C ATOM 170 CG LEU A 12 8.203 15.275 61.831 1.00 0.00 C ATOM 171 CD1 LEU A 12 7.268 14.659 60.769 1.00 0.00 C ATOM 172 CD2 LEU A 12 8.603 14.203 62.854 1.00 0.00 C ATOM 0 HA LEU A 12 9.692 14.059 60.021 1.00 0.00 H new ATOM 0 HB2 LEU A 12 10.041 16.421 61.912 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.173 16.579 60.397 1.00 0.00 H new ATOM 0 HG LEU A 12 7.670 16.079 62.339 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.385 14.246 61.257 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.964 15.430 60.061 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.793 13.865 60.238 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.707 13.789 63.316 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.153 13.407 62.351 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.234 14.650 63.622 1.00 0.00 H new ATOM 184 N GLU A 13 12.429 15.901 60.108 1.00 0.00 N ATOM 185 CA GLU A 13 13.448 16.514 59.265 1.00 0.00 C ATOM 186 C GLU A 13 14.039 15.480 58.312 1.00 0.00 C ATOM 187 O GLU A 13 14.260 15.762 57.135 1.00 0.00 O ATOM 188 CB GLU A 13 14.557 17.113 60.135 1.00 0.00 C ATOM 189 CG GLU A 13 15.590 17.812 59.244 1.00 0.00 C ATOM 190 CD GLU A 13 16.655 18.479 60.108 1.00 0.00 C ATOM 191 OE1 GLU A 13 16.557 18.378 61.319 1.00 0.00 O ATOM 192 OE2 GLU A 13 17.555 19.081 59.543 1.00 0.00 O1- ATOM 0 H GLU A 13 12.636 15.916 61.107 1.00 0.00 H new ATOM 0 HA GLU A 13 12.985 17.308 58.679 1.00 0.00 H new ATOM 0 HB2 GLU A 13 14.133 17.824 60.844 1.00 0.00 H new ATOM 0 HB3 GLU A 13 15.038 16.329 60.720 1.00 0.00 H new ATOM 0 HG2 GLU A 13 16.054 17.088 58.574 1.00 0.00 H new ATOM 0 HG3 GLU A 13 15.098 18.557 58.618 1.00 0.00 H new ATOM 199 N ASP A 14 14.295 14.283 58.831 1.00 0.00 N ATOM 200 CA ASP A 14 14.860 13.214 58.016 1.00 0.00 C ATOM 201 C ASP A 14 13.924 12.862 56.865 1.00 0.00 C ATOM 202 O ASP A 14 14.362 12.675 55.730 1.00 0.00 O ATOM 203 CB ASP A 14 15.102 11.973 58.878 1.00 0.00 C ATOM 204 CG ASP A 14 15.771 10.883 58.047 1.00 0.00 C ATOM 205 OD1 ASP A 14 15.885 11.067 56.847 1.00 0.00 O ATOM 206 OD2 ASP A 14 16.160 9.881 58.625 1.00 0.00 O1- ATOM 0 H ASP A 14 14.122 14.030 59.804 1.00 0.00 H new ATOM 0 HA ASP A 14 15.807 13.561 57.603 1.00 0.00 H new ATOM 0 HB2 ASP A 14 15.731 12.229 59.731 1.00 0.00 H new ATOM 0 HB3 ASP A 14 14.156 11.608 59.278 1.00 0.00 H new ATOM 211 N LEU A 15 12.632 12.773 57.165 1.00 0.00 N ATOM 212 CA LEU A 15 11.642 12.442 56.146 1.00 0.00 C ATOM 213 C LEU A 15 11.607 13.522 55.068 1.00 0.00 C ATOM 214 O LEU A 15 11.481 13.223 53.881 1.00 0.00 O ATOM 215 CB LEU A 15 10.257 12.315 56.783 1.00 0.00 C ATOM 216 CG LEU A 15 10.199 11.071 57.685 1.00 0.00 C ATOM 217 CD1 LEU A 15 8.889 11.093 58.480 1.00 0.00 C ATOM 218 CD2 LEU A 15 10.273 9.782 56.840 1.00 0.00 C ATOM 0 H LEU A 15 12.248 12.924 58.098 1.00 0.00 H new ATOM 0 HA LEU A 15 11.921 11.492 55.690 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.034 13.208 57.368 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.496 12.245 56.006 1.00 0.00 H new ATOM 0 HG LEU A 15 11.050 11.084 58.366 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.839 10.214 59.123 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.850 11.994 59.093 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.045 11.087 57.790 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.230 8.913 57.497 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.433 9.753 56.146 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.208 9.768 56.279 1.00 0.00 H new ATOM 230 N LYS A 16 11.718 14.776 55.490 1.00 0.00 N ATOM 231 CA LYS A 16 11.697 15.893 54.551 1.00 0.00 C ATOM 232 C LYS A 16 12.853 15.778 53.562 1.00 0.00 C ATOM 233 O LYS A 16 12.676 15.974 52.360 1.00 0.00 O ATOM 234 CB LYS A 16 11.788 17.218 55.321 1.00 0.00 C ATOM 235 CG LYS A 16 11.796 18.416 54.357 1.00 0.00 C ATOM 236 CD LYS A 16 10.507 18.440 53.522 1.00 0.00 C ATOM 237 CE LYS A 16 10.284 19.844 52.955 1.00 0.00 C ATOM 238 NZ LYS A 16 11.426 20.208 52.069 1.00 0.00 N1+ ATOM 0 H LYS A 16 11.823 15.045 56.468 1.00 0.00 H new ATOM 0 HA LYS A 16 10.762 15.868 53.992 1.00 0.00 H new ATOM 0 HB2 LYS A 16 10.944 17.303 56.006 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.693 17.229 55.928 1.00 0.00 H new ATOM 0 HG2 LYS A 16 11.889 19.344 54.921 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.662 18.355 53.698 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.575 17.716 52.710 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.657 18.148 54.139 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.350 19.878 52.395 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.195 20.566 53.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.186 21.063 51.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.270 20.390 52.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.619 19.425 51.412 1.00 0.00 H new ATOM 252 N ASP A 17 14.036 15.459 54.076 1.00 0.00 N ATOM 253 CA ASP A 17 15.214 15.321 53.228 1.00 0.00 C ATOM 254 C ASP A 17 15.012 14.203 52.209 1.00 0.00 C ATOM 255 O ASP A 17 15.408 14.328 51.050 1.00 0.00 O ATOM 256 CB ASP A 17 16.444 15.015 54.086 1.00 0.00 C ATOM 257 CG ASP A 17 16.848 16.253 54.879 1.00 0.00 C ATOM 258 OD1 ASP A 17 16.351 17.322 54.565 1.00 0.00 O ATOM 259 OD2 ASP A 17 17.648 16.115 55.790 1.00 0.00 O1- ATOM 0 H ASP A 17 14.204 15.292 55.068 1.00 0.00 H new ATOM 0 HA ASP A 17 15.367 16.260 52.696 1.00 0.00 H new ATOM 0 HB2 ASP A 17 16.227 14.192 54.767 1.00 0.00 H new ATOM 0 HB3 ASP A 17 17.270 14.694 53.451 1.00 0.00 H new ATOM 264 N ALA A 18 14.394 13.112 52.650 1.00 0.00 N ATOM 265 CA ALA A 18 14.145 11.979 51.766 1.00 0.00 C ATOM 266 C ALA A 18 13.248 12.394 50.603 1.00 0.00 C ATOM 267 O ALA A 18 13.456 11.973 49.466 1.00 0.00 O ATOM 268 CB ALA A 18 13.478 10.844 52.546 1.00 0.00 C ATOM 0 H ALA A 18 14.059 12.989 53.605 1.00 0.00 H new ATOM 0 HA ALA A 18 15.100 11.635 51.370 1.00 0.00 H new ATOM 0 HB1 ALA A 18 13.296 10.002 51.878 1.00 0.00 H new ATOM 0 HB2 ALA A 18 14.132 10.528 53.359 1.00 0.00 H new ATOM 0 HB3 ALA A 18 12.531 11.193 52.957 1.00 0.00 H new ATOM 274 N GLU A 19 12.249 13.219 50.899 1.00 0.00 N ATOM 275 CA GLU A 19 11.326 13.683 49.871 1.00 0.00 C ATOM 276 C GLU A 19 12.064 14.495 48.812 1.00 0.00 C ATOM 277 O GLU A 19 11.780 14.382 47.619 1.00 0.00 O ATOM 278 CB GLU A 19 10.232 14.545 50.505 1.00 0.00 C ATOM 279 CG GLU A 19 9.305 13.661 51.342 1.00 0.00 C ATOM 280 CD GLU A 19 8.322 14.527 52.121 1.00 0.00 C ATOM 281 OE1 GLU A 19 8.535 15.727 52.174 1.00 0.00 O ATOM 282 OE2 GLU A 19 7.372 13.977 52.653 1.00 0.00 O1- ATOM 0 H GLU A 19 12.059 13.577 51.835 1.00 0.00 H new ATOM 0 HA GLU A 19 10.875 12.812 49.395 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.680 15.316 51.132 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.662 15.056 49.729 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.762 12.973 50.694 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.892 13.054 52.031 1.00 0.00 H new ATOM 289 N LEU A 20 13.011 15.315 49.254 1.00 0.00 N ATOM 290 CA LEU A 20 13.783 16.143 48.334 1.00 0.00 C ATOM 291 C LEU A 20 14.558 15.265 47.354 1.00 0.00 C ATOM 292 O LEU A 20 14.591 15.538 46.155 1.00 0.00 O ATOM 293 CB LEU A 20 14.751 17.032 49.124 1.00 0.00 C ATOM 294 CG LEU A 20 15.587 17.904 48.174 1.00 0.00 C ATOM 295 CD1 LEU A 20 14.668 18.814 47.340 1.00 0.00 C ATOM 296 CD2 LEU A 20 16.543 18.765 49.007 1.00 0.00 C ATOM 0 H LEU A 20 13.262 15.424 50.237 1.00 0.00 H new ATOM 0 HA LEU A 20 13.099 16.775 47.768 1.00 0.00 H new ATOM 0 HB2 LEU A 20 14.191 17.667 49.810 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.410 16.411 49.730 1.00 0.00 H new ATOM 0 HG LEU A 20 16.152 17.264 47.497 1.00 0.00 H new ATOM 0 HD11 LEU A 20 15.272 19.427 46.671 1.00 0.00 H new ATOM 0 HD12 LEU A 20 13.985 18.201 46.752 1.00 0.00 H new ATOM 0 HD13 LEU A 20 14.095 19.460 48.005 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.142 19.389 48.344 1.00 0.00 H new ATOM 0 HD22 LEU A 20 15.968 19.400 49.681 1.00 0.00 H new ATOM 0 HD23 LEU A 20 17.200 18.119 49.590 1.00 0.00 H new ATOM 308 N LYS A 21 15.183 14.214 47.876 1.00 0.00 N ATOM 309 CA LYS A 21 15.957 13.306 47.037 1.00 0.00 C ATOM 310 C LYS A 21 15.060 12.665 45.982 1.00 0.00 C ATOM 311 O LYS A 21 15.433 12.564 44.814 1.00 0.00 O ATOM 312 CB LYS A 21 16.600 12.220 47.905 1.00 0.00 C ATOM 313 CG LYS A 21 17.444 11.285 47.031 1.00 0.00 C ATOM 314 CD LYS A 21 18.124 10.237 47.915 1.00 0.00 C ATOM 315 CE LYS A 21 18.919 9.270 47.038 1.00 0.00 C ATOM 316 NZ LYS A 21 19.996 10.014 46.326 1.00 0.00 N1+ ATOM 0 H LYS A 21 15.169 13.972 48.867 1.00 0.00 H new ATOM 0 HA LYS A 21 16.739 13.873 46.533 1.00 0.00 H new ATOM 0 HB2 LYS A 21 17.225 12.678 48.672 1.00 0.00 H new ATOM 0 HB3 LYS A 21 15.828 11.650 48.422 1.00 0.00 H new ATOM 0 HG2 LYS A 21 16.813 10.796 46.288 1.00 0.00 H new ATOM 0 HG3 LYS A 21 18.194 11.858 46.485 1.00 0.00 H new ATOM 0 HD2 LYS A 21 18.786 10.724 48.631 1.00 0.00 H new ATOM 0 HD3 LYS A 21 17.377 9.692 48.492 1.00 0.00 H new ATOM 0 HE2 LYS A 21 19.353 8.480 47.651 1.00 0.00 H new ATOM 0 HE3 LYS A 21 18.258 8.789 46.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 20.712 9.343 45.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 19.588 10.529 45.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 20.441 10.690 46.979 1.00 0.00 H new ATOM 330 N ARG A 22 13.875 12.234 46.403 1.00 0.00 N ATOM 331 CA ARG A 22 12.933 11.603 45.484 1.00 0.00 C ATOM 332 C ARG A 22 12.546 12.570 44.370 1.00 0.00 C ATOM 333 O ARG A 22 12.497 12.195 43.200 1.00 0.00 O ATOM 334 CB ARG A 22 11.677 11.168 46.245 1.00 0.00 C ATOM 335 CG ARG A 22 10.712 10.468 45.284 1.00 0.00 C ATOM 336 CD ARG A 22 9.531 9.900 46.072 1.00 0.00 C ATOM 337 NE ARG A 22 9.981 8.826 46.951 1.00 0.00 N ATOM 338 CZ ARG A 22 9.141 8.231 47.793 1.00 0.00 C ATOM 339 NH1 ARG A 22 9.567 7.274 48.571 1.00 0.00 N1+ ATOM 340 NH2 ARG A 22 7.892 8.605 47.842 1.00 0.00 N ATOM 0 H ARG A 22 13.546 12.309 47.366 1.00 0.00 H new ATOM 0 HA ARG A 22 13.411 10.729 45.042 1.00 0.00 H new ATOM 0 HB2 ARG A 22 11.947 10.496 47.059 1.00 0.00 H new ATOM 0 HB3 ARG A 22 11.193 12.035 46.695 1.00 0.00 H new ATOM 0 HG2 ARG A 22 10.356 11.172 44.532 1.00 0.00 H new ATOM 0 HG3 ARG A 22 11.227 9.668 44.753 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.064 10.690 46.660 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.773 9.524 45.385 1.00 0.00 H new ATOM 0 HE ARG A 22 10.956 8.527 46.919 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.544 6.983 48.533 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.923 6.817 49.217 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.560 9.354 47.234 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.248 8.148 48.488 1.00 0.00 H new ATOM 354 N LEU A 23 12.274 13.817 44.743 1.00 0.00 N ATOM 355 CA LEU A 23 11.894 14.836 43.771 1.00 0.00 C ATOM 356 C LEU A 23 13.032 15.090 42.786 1.00 0.00 C ATOM 357 O LEU A 23 12.802 15.295 41.594 1.00 0.00 O ATOM 358 CB LEU A 23 11.541 16.141 44.490 1.00 0.00 C ATOM 359 CG LEU A 23 10.238 15.974 45.286 1.00 0.00 C ATOM 360 CD1 LEU A 23 10.032 17.209 46.169 1.00 0.00 C ATOM 361 CD2 LEU A 23 9.035 15.810 44.332 1.00 0.00 C ATOM 0 H LEU A 23 12.310 14.145 45.708 1.00 0.00 H new ATOM 0 HA LEU A 23 11.024 14.477 43.221 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.351 16.425 45.161 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.431 16.946 43.764 1.00 0.00 H new ATOM 0 HG LEU A 23 10.310 15.080 45.905 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.109 17.099 46.738 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.872 17.309 46.856 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.968 18.098 45.542 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.122 15.693 44.915 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.950 16.693 43.698 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.183 14.928 43.708 1.00 0.00 H new ATOM 458 N ASP A 29 21.060 14.261 37.012 1.00 0.00 N ATOM 459 CA ASP A 29 22.337 13.696 36.589 1.00 0.00 C ATOM 460 C ASP A 29 22.486 13.786 35.075 1.00 0.00 C ATOM 461 O ASP A 29 23.554 14.124 34.564 1.00 0.00 O ATOM 462 CB ASP A 29 22.433 12.234 37.029 1.00 0.00 C ATOM 463 CG ASP A 29 23.805 11.673 36.674 1.00 0.00 C ATOM 464 OD1 ASP A 29 24.542 12.357 35.982 1.00 0.00 O ATOM 465 OD2 ASP A 29 24.099 10.567 37.096 1.00 0.00 O1- ATOM 0 HA ASP A 29 23.139 14.268 37.056 1.00 0.00 H new ATOM 0 HB2 ASP A 29 22.266 12.157 38.103 1.00 0.00 H new ATOM 0 HB3 ASP A 29 21.654 11.647 36.543 1.00 0.00 H new ATOM 470 N HIS A 30 21.406 13.481 34.363 1.00 0.00 N ATOM 471 CA HIS A 30 21.423 13.529 32.905 1.00 0.00 C ATOM 472 C HIS A 30 21.751 14.938 32.418 1.00 0.00 C ATOM 473 O HIS A 30 22.575 15.117 31.519 1.00 0.00 O ATOM 474 CB HIS A 30 20.063 13.097 32.351 1.00 0.00 C ATOM 475 CG HIS A 30 20.079 13.197 30.851 1.00 0.00 C ATOM 476 ND1 HIS A 30 20.787 12.308 30.058 1.00 0.00 N ATOM 477 CD2 HIS A 30 19.478 14.076 29.984 1.00 0.00 C ATOM 478 CE1 HIS A 30 20.596 12.667 28.775 1.00 0.00 C ATOM 479 NE2 HIS A 30 19.806 13.740 28.674 1.00 0.00 N ATOM 0 H HIS A 30 20.513 13.200 34.768 1.00 0.00 H new ATOM 0 HA HIS A 30 22.193 12.846 32.547 1.00 0.00 H new ATOM 0 HB2 HIS A 30 19.842 12.074 32.656 1.00 0.00 H new ATOM 0 HB3 HIS A 30 19.274 13.729 32.760 1.00 0.00 H new ATOM 0 HD2 HIS A 30 18.847 14.903 30.275 1.00 0.00 H new ATOM 0 HE1 HIS A 30 21.028 12.151 27.930 1.00 0.00 H new ATOM 0 HE2 HIS A 30 19.508 14.211 27.820 1.00 0.00 H new ATOM 487 N ASP A 31 21.103 15.934 33.013 1.00 0.00 N ATOM 488 CA ASP A 31 21.336 17.322 32.626 1.00 0.00 C ATOM 489 C ASP A 31 22.792 17.707 32.864 1.00 0.00 C ATOM 490 O ASP A 31 23.399 18.409 32.054 1.00 0.00 O ATOM 491 CB ASP A 31 20.423 18.248 33.432 1.00 0.00 C ATOM 492 CG ASP A 31 18.979 18.093 32.965 1.00 0.00 C ATOM 493 OD1 ASP A 31 18.777 17.500 31.918 1.00 0.00 O ATOM 494 OD2 ASP A 31 18.098 18.569 33.661 1.00 0.00 O1- ATOM 0 H ASP A 31 20.418 15.809 33.759 1.00 0.00 H new ATOM 0 HA ASP A 31 21.114 17.426 31.564 1.00 0.00 H new ATOM 0 HB2 ASP A 31 20.498 18.012 34.494 1.00 0.00 H new ATOM 0 HB3 ASP A 31 20.744 19.283 33.312 1.00 0.00 H new ATOM 499 N LYS A 32 23.352 17.239 33.975 1.00 0.00 N ATOM 500 CA LYS A 32 24.744 17.536 34.301 1.00 0.00 C ATOM 501 C LYS A 32 25.677 16.944 33.250 1.00 0.00 C ATOM 502 O LYS A 32 26.669 17.563 32.866 1.00 0.00 O ATOM 503 CB LYS A 32 25.104 16.982 35.683 1.00 0.00 C ATOM 504 CG LYS A 32 24.406 17.803 36.775 1.00 0.00 C ATOM 505 CD LYS A 32 24.769 17.238 38.150 1.00 0.00 C ATOM 506 CE LYS A 32 24.080 18.063 39.238 1.00 0.00 C ATOM 507 NZ LYS A 32 24.427 17.506 40.577 1.00 0.00 N1+ ATOM 0 H LYS A 32 22.869 16.658 34.660 1.00 0.00 H new ATOM 0 HA LYS A 32 24.865 18.619 34.313 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.804 15.937 35.754 1.00 0.00 H new ATOM 0 HB3 LYS A 32 26.184 17.014 35.827 1.00 0.00 H new ATOM 0 HG2 LYS A 32 24.709 18.848 36.708 1.00 0.00 H new ATOM 0 HG3 LYS A 32 23.326 17.774 36.632 1.00 0.00 H new ATOM 0 HD2 LYS A 32 24.461 16.195 38.219 1.00 0.00 H new ATOM 0 HD3 LYS A 32 25.850 17.261 38.291 1.00 0.00 H new ATOM 0 HE2 LYS A 32 24.394 19.105 39.173 1.00 0.00 H new ATOM 0 HE3 LYS A 32 23.000 18.046 39.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 23.959 18.066 41.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 24.107 16.518 40.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 25.457 17.545 40.713 1.00 0.00 H new ATOM 521 N ARG A 33 25.351 15.740 32.788 1.00 0.00 N ATOM 522 CA ARG A 33 26.166 15.072 31.780 1.00 0.00 C ATOM 523 C ARG A 33 26.226 15.903 30.502 1.00 0.00 C ATOM 524 O ARG A 33 27.290 16.059 29.901 1.00 0.00 O ATOM 525 CB ARG A 33 25.584 13.691 31.469 1.00 0.00 C ATOM 526 CG ARG A 33 26.463 12.983 30.435 1.00 0.00 C ATOM 527 CD ARG A 33 25.977 11.544 30.250 1.00 0.00 C ATOM 528 NE ARG A 33 26.762 10.875 29.221 1.00 0.00 N ATOM 529 CZ ARG A 33 26.609 9.577 28.974 1.00 0.00 C ATOM 530 NH1 ARG A 33 27.325 9.000 28.048 1.00 0.00 N1+ ATOM 531 NH2 ARG A 33 25.746 8.880 29.659 1.00 0.00 N ATOM 0 H ARG A 33 24.534 15.211 33.093 1.00 0.00 H new ATOM 0 HA ARG A 33 27.177 14.959 32.173 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.527 13.096 32.380 1.00 0.00 H new ATOM 0 HB3 ARG A 33 24.567 13.791 31.089 1.00 0.00 H new ATOM 0 HG2 ARG A 33 26.425 13.516 29.485 1.00 0.00 H new ATOM 0 HG3 ARG A 33 27.503 12.988 30.762 1.00 0.00 H new ATOM 0 HD2 ARG A 33 26.060 11.001 31.191 1.00 0.00 H new ATOM 0 HD3 ARG A 33 24.923 11.541 29.972 1.00 0.00 H new ATOM 0 HE ARG A 33 27.441 11.411 28.681 1.00 0.00 H new ATOM 0 HH11 ARG A 33 28.002 9.544 27.514 1.00 0.00 H new ATOM 0 HH12 ARG A 33 27.208 8.005 27.859 1.00 0.00 H new ATOM 0 HH21 ARG A 33 25.188 9.330 30.385 1.00 0.00 H new ATOM 0 HH22 ARG A 33 25.629 7.885 29.469 1.00 0.00 H new ATOM 545 N GLU A 34 25.078 16.431 30.091 1.00 0.00 N ATOM 546 CA GLU A 34 25.013 17.243 28.882 1.00 0.00 C ATOM 547 C GLU A 34 25.894 18.480 29.029 1.00 0.00 C ATOM 548 O GLU A 34 26.608 18.859 28.100 1.00 0.00 O ATOM 549 CB GLU A 34 23.560 17.662 28.619 1.00 0.00 C ATOM 550 CG GLU A 34 23.465 18.486 27.328 1.00 0.00 C ATOM 551 CD GLU A 34 23.896 17.644 26.133 1.00 0.00 C ATOM 552 OE1 GLU A 34 23.870 16.428 26.248 1.00 0.00 O ATOM 553 OE2 GLU A 34 24.246 18.225 25.119 1.00 0.00 O1- ATOM 0 H GLU A 34 24.187 16.313 30.573 1.00 0.00 H new ATOM 0 HA GLU A 34 25.376 16.655 28.039 1.00 0.00 H new ATOM 0 HB2 GLU A 34 22.928 16.777 28.540 1.00 0.00 H new ATOM 0 HB3 GLU A 34 23.186 18.247 29.459 1.00 0.00 H new ATOM 0 HG2 GLU A 34 22.443 18.836 27.186 1.00 0.00 H new ATOM 0 HG3 GLU A 34 24.097 19.371 27.405 1.00 0.00 H new ATOM 560 N ALA A 35 25.840 19.104 30.201 1.00 0.00 N ATOM 561 CA ALA A 35 26.639 20.297 30.458 1.00 0.00 C ATOM 562 C ALA A 35 28.127 19.979 30.344 1.00 0.00 C ATOM 563 O ALA A 35 28.902 20.772 29.810 1.00 0.00 O ATOM 564 CB ALA A 35 26.336 20.838 31.856 1.00 0.00 C ATOM 0 H ALA A 35 25.256 18.807 30.983 1.00 0.00 H new ATOM 0 HA ALA A 35 26.382 21.051 29.714 1.00 0.00 H new ATOM 0 HB1 ALA A 35 26.937 21.729 32.040 1.00 0.00 H new ATOM 0 HB2 ALA A 35 25.279 21.093 31.926 1.00 0.00 H new ATOM 0 HB3 ALA A 35 26.576 20.079 32.600 1.00 0.00 H new ATOM 570 N GLU A 36 28.518 18.814 30.851 1.00 0.00 N ATOM 571 CA GLU A 36 29.915 18.401 30.801 1.00 0.00 C ATOM 572 C GLU A 36 30.375 18.278 29.350 1.00 0.00 C ATOM 573 O GLU A 36 31.479 18.693 29.002 1.00 0.00 O ATOM 574 CB GLU A 36 30.085 17.057 31.522 1.00 0.00 C ATOM 575 CG GLU A 36 31.558 16.629 31.514 1.00 0.00 C ATOM 576 CD GLU A 36 32.405 17.640 32.281 1.00 0.00 C ATOM 577 OE1 GLU A 36 31.842 18.370 33.080 1.00 0.00 O ATOM 578 OE2 GLU A 36 33.605 17.669 32.059 1.00 0.00 O1- ATOM 0 H GLU A 36 27.892 18.144 31.298 1.00 0.00 H new ATOM 0 HA GLU A 36 30.526 19.153 31.300 1.00 0.00 H new ATOM 0 HB2 GLU A 36 29.729 17.140 32.549 1.00 0.00 H new ATOM 0 HB3 GLU A 36 29.476 16.296 31.035 1.00 0.00 H new ATOM 0 HG2 GLU A 36 31.660 15.642 31.965 1.00 0.00 H new ATOM 0 HG3 GLU A 36 31.915 16.549 30.487 1.00 0.00 H new ATOM 585 N ARG A 37 29.518 17.705 28.511 1.00 0.00 N ATOM 586 CA ARG A 37 29.845 17.533 27.099 1.00 0.00 C ATOM 587 C ARG A 37 30.044 18.890 26.431 1.00 0.00 C ATOM 588 O ARG A 37 30.939 19.058 25.603 1.00 0.00 O ATOM 589 CB ARG A 37 28.714 16.773 26.390 1.00 0.00 C ATOM 590 CG ARG A 37 28.682 15.300 26.839 1.00 0.00 C ATOM 591 CD ARG A 37 29.687 14.466 26.031 1.00 0.00 C ATOM 592 NE ARG A 37 29.293 14.424 24.628 1.00 0.00 N ATOM 593 CZ ARG A 37 30.086 13.886 23.706 1.00 0.00 C ATOM 594 NH1 ARG A 37 29.709 13.858 22.458 1.00 0.00 N1+ ATOM 595 NH2 ARG A 37 31.242 13.387 24.051 1.00 0.00 N ATOM 0 H ARG A 37 28.599 17.354 28.781 1.00 0.00 H new ATOM 0 HA ARG A 37 30.770 16.962 27.023 1.00 0.00 H new ATOM 0 HB2 ARG A 37 27.757 17.246 26.611 1.00 0.00 H new ATOM 0 HB3 ARG A 37 28.855 16.826 25.310 1.00 0.00 H new ATOM 0 HG2 ARG A 37 28.917 15.233 27.901 1.00 0.00 H new ATOM 0 HG3 ARG A 37 27.678 14.896 26.708 1.00 0.00 H new ATOM 0 HD2 ARG A 37 30.685 14.895 26.123 1.00 0.00 H new ATOM 0 HD3 ARG A 37 29.737 13.454 26.433 1.00 0.00 H new ATOM 0 HE ARG A 37 28.393 14.814 24.349 1.00 0.00 H new ATOM 0 HH11 ARG A 37 28.806 14.249 22.189 1.00 0.00 H new ATOM 0 HH12 ARG A 37 30.317 13.445 21.751 1.00 0.00 H new ATOM 0 HH21 ARG A 37 31.536 13.410 25.027 1.00 0.00 H new ATOM 0 HH22 ARG A 37 31.851 12.974 23.344 1.00 0.00 H new ATOM 609 N LYS A 38 29.205 19.854 26.796 1.00 0.00 N ATOM 610 CA LYS A 38 29.303 21.192 26.226 1.00 0.00 C ATOM 611 C LYS A 38 30.664 21.803 26.542 1.00 0.00 C ATOM 612 O LYS A 38 31.303 22.404 25.679 1.00 0.00 O ATOM 613 CB LYS A 38 28.188 22.080 26.789 1.00 0.00 C ATOM 614 CG LYS A 38 28.262 23.477 26.163 1.00 0.00 C ATOM 615 CD LYS A 38 27.124 24.341 26.707 1.00 0.00 C ATOM 616 CE LYS A 38 27.201 25.739 26.087 1.00 0.00 C ATOM 617 NZ LYS A 38 26.086 26.576 26.610 1.00 0.00 N1+ ATOM 0 H LYS A 38 28.456 19.735 27.478 1.00 0.00 H new ATOM 0 HA LYS A 38 29.193 21.122 25.144 1.00 0.00 H new ATOM 0 HB2 LYS A 38 27.216 21.632 26.583 1.00 0.00 H new ATOM 0 HB3 LYS A 38 28.282 22.153 27.872 1.00 0.00 H new ATOM 0 HG2 LYS A 38 29.223 23.938 26.390 1.00 0.00 H new ATOM 0 HG3 LYS A 38 28.191 23.405 25.078 1.00 0.00 H new ATOM 0 HD2 LYS A 38 26.163 23.882 26.476 1.00 0.00 H new ATOM 0 HD3 LYS A 38 27.192 24.409 27.793 1.00 0.00 H new ATOM 0 HE2 LYS A 38 28.159 26.201 26.324 1.00 0.00 H new ATOM 0 HE3 LYS A 38 27.140 25.671 25.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 26.138 27.526 26.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 25.176 26.137 26.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 26.164 26.651 27.644 1.00 0.00 H new ATOM 631 N ALA A 39 31.102 21.643 27.787 1.00 0.00 N ATOM 632 CA ALA A 39 32.389 22.180 28.212 1.00 0.00 C ATOM 633 C ALA A 39 33.525 21.555 27.407 1.00 0.00 C ATOM 634 O ALA A 39 34.482 22.234 27.037 1.00 0.00 O ATOM 635 CB ALA A 39 32.605 21.903 29.701 1.00 0.00 C ATOM 0 H ALA A 39 30.587 21.148 28.516 1.00 0.00 H new ATOM 0 HA ALA A 39 32.386 23.256 28.039 1.00 0.00 H new ATOM 0 HB1 ALA A 39 33.569 22.307 30.010 1.00 0.00 H new ATOM 0 HB2 ALA A 39 31.811 22.376 30.278 1.00 0.00 H new ATOM 0 HB3 ALA A 39 32.590 20.827 29.877 1.00 0.00 H new ATOM 641 N LEU A 40 33.412 20.256 27.142 1.00 0.00 N ATOM 642 CA LEU A 40 34.439 19.550 26.385 1.00 0.00 C ATOM 643 C LEU A 40 34.585 20.161 24.994 1.00 0.00 C ATOM 644 O LEU A 40 35.697 20.412 24.528 1.00 0.00 O ATOM 645 CB LEU A 40 34.064 18.066 26.271 1.00 0.00 C ATOM 646 CG LEU A 40 35.118 17.297 25.455 1.00 0.00 C ATOM 647 CD1 LEU A 40 36.489 17.385 26.142 1.00 0.00 C ATOM 648 CD2 LEU A 40 34.689 15.830 25.352 1.00 0.00 C ATOM 0 H LEU A 40 32.627 19.676 27.438 1.00 0.00 H new ATOM 0 HA LEU A 40 35.392 19.642 26.906 1.00 0.00 H new ATOM 0 HB2 LEU A 40 33.979 17.630 27.266 1.00 0.00 H new ATOM 0 HB3 LEU A 40 33.088 17.968 25.796 1.00 0.00 H new ATOM 0 HG LEU A 40 35.197 17.735 24.460 1.00 0.00 H new ATOM 0 HD11 LEU A 40 37.226 16.837 25.555 1.00 0.00 H new ATOM 0 HD12 LEU A 40 36.791 18.430 26.220 1.00 0.00 H new ATOM 0 HD13 LEU A 40 36.425 16.951 27.140 1.00 0.00 H new ATOM 0 HD21 LEU A 40 35.429 15.274 24.775 1.00 0.00 H new ATOM 0 HD22 LEU A 40 34.612 15.402 26.352 1.00 0.00 H new ATOM 0 HD23 LEU A 40 33.721 15.768 24.855 1.00 0.00 H new ATOM 660 N GLU A 41 33.455 20.401 24.337 1.00 0.00 N ATOM 661 CA GLU A 41 33.468 20.988 23.001 1.00 0.00 C ATOM 662 C GLU A 41 34.063 22.392 23.040 1.00 0.00 C ATOM 663 O GLU A 41 34.819 22.781 22.150 1.00 0.00 O ATOM 664 CB GLU A 41 32.043 21.044 22.442 1.00 0.00 C ATOM 665 CG GLU A 41 32.071 21.595 21.013 1.00 0.00 C ATOM 666 CD GLU A 41 30.664 21.584 20.424 1.00 0.00 C ATOM 667 OE1 GLU A 41 29.754 21.166 21.121 1.00 0.00 O ATOM 668 OE2 GLU A 41 30.518 21.996 19.286 1.00 0.00 O1- ATOM 0 H GLU A 41 32.525 20.200 24.704 1.00 0.00 H new ATOM 0 HA GLU A 41 34.085 20.365 22.354 1.00 0.00 H new ATOM 0 HB2 GLU A 41 31.600 20.048 22.450 1.00 0.00 H new ATOM 0 HB3 GLU A 41 31.419 21.676 23.074 1.00 0.00 H new ATOM 0 HG2 GLU A 41 32.466 22.611 21.013 1.00 0.00 H new ATOM 0 HG3 GLU A 41 32.738 20.994 20.395 1.00 0.00 H new