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+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -4.81! C(o=-4.8!,f=-6!) USER MOD Single : A 32 LYS NZ :NH3+ 153:sc= -0.187 (180deg=-1.03) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 165 N LEU A 12 26.323 34.497 45.669 1.00 0.00 N ATOM 166 CA LEU A 12 26.269 33.189 46.317 1.00 0.00 C ATOM 167 C LEU A 12 24.830 32.699 46.435 1.00 0.00 C ATOM 168 O LEU A 12 24.553 31.515 46.246 1.00 0.00 O ATOM 169 CB LEU A 12 26.896 33.272 47.713 1.00 0.00 C ATOM 170 CG LEU A 12 28.411 33.501 47.603 1.00 0.00 C ATOM 171 CD1 LEU A 12 28.970 33.803 48.998 1.00 0.00 C ATOM 172 CD2 LEU A 12 29.111 32.255 47.022 1.00 0.00 C ATOM 0 HA LEU A 12 26.829 32.482 45.704 1.00 0.00 H new ATOM 0 HB2 LEU A 12 26.438 34.085 48.277 1.00 0.00 H new ATOM 0 HB3 LEU A 12 26.699 32.352 48.263 1.00 0.00 H new ATOM 0 HG LEU A 12 28.597 34.341 46.934 1.00 0.00 H new ATOM 0 HD11 LEU A 12 30.045 33.967 48.931 1.00 0.00 H new ATOM 0 HD12 LEU A 12 28.490 34.697 49.396 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.772 32.960 49.660 1.00 0.00 H new ATOM 0 HD21 LEU A 12 30.183 32.439 46.953 1.00 0.00 H new ATOM 0 HD22 LEU A 12 28.931 31.400 47.673 1.00 0.00 H new ATOM 0 HD23 LEU A 12 28.714 32.045 46.029 1.00 0.00 H new ATOM 184 N GLU A 13 23.918 33.610 46.751 1.00 0.00 N ATOM 185 CA GLU A 13 22.511 33.247 46.891 1.00 0.00 C ATOM 186 C GLU A 13 21.965 32.710 45.571 1.00 0.00 C ATOM 187 O GLU A 13 21.189 31.753 45.554 1.00 0.00 O ATOM 188 CB GLU A 13 21.695 34.464 47.331 1.00 0.00 C ATOM 189 CG GLU A 13 20.250 34.043 47.634 1.00 0.00 C ATOM 190 CD GLU A 13 19.455 33.892 46.339 1.00 0.00 C ATOM 191 OE1 GLU A 13 19.794 34.557 45.373 1.00 0.00 O ATOM 192 OE2 GLU A 13 18.515 33.115 46.333 1.00 0.00 O1- ATOM 0 H GLU A 13 24.123 34.596 46.914 1.00 0.00 H new ATOM 0 HA GLU A 13 22.429 32.468 47.649 1.00 0.00 H new ATOM 0 HB2 GLU A 13 22.145 34.914 48.216 1.00 0.00 H new ATOM 0 HB3 GLU A 13 21.705 35.222 46.548 1.00 0.00 H new ATOM 0 HG2 GLU A 13 20.247 33.101 48.182 1.00 0.00 H new ATOM 0 HG3 GLU A 13 19.775 34.786 48.275 1.00 0.00 H new ATOM 199 N ASP A 14 22.371 33.332 44.470 1.00 0.00 N ATOM 200 CA ASP A 14 21.911 32.909 43.151 1.00 0.00 C ATOM 201 C ASP A 14 22.310 31.461 42.884 1.00 0.00 C ATOM 202 O ASP A 14 21.521 30.678 42.355 1.00 0.00 O ATOM 203 CB ASP A 14 22.513 33.813 42.074 1.00 0.00 C ATOM 204 CG ASP A 14 21.965 33.427 40.704 1.00 0.00 C ATOM 205 OD1 ASP A 14 21.285 32.417 40.623 1.00 0.00 O ATOM 206 OD2 ASP A 14 22.234 34.146 39.756 1.00 0.00 O1- ATOM 0 H ASP A 14 23.013 34.125 44.463 1.00 0.00 H new ATOM 0 HA ASP A 14 20.824 32.986 43.123 1.00 0.00 H new ATOM 0 HB2 ASP A 14 22.277 34.855 42.289 1.00 0.00 H new ATOM 0 HB3 ASP A 14 23.599 33.724 42.079 1.00 0.00 H new ATOM 211 N LEU A 15 23.537 31.109 43.256 1.00 0.00 N ATOM 212 CA LEU A 15 24.025 29.749 43.051 1.00 0.00 C ATOM 213 C LEU A 15 23.180 28.760 43.847 1.00 0.00 C ATOM 214 O LEU A 15 22.877 27.664 43.373 1.00 0.00 O ATOM 215 CB LEU A 15 25.486 29.640 43.497 1.00 0.00 C ATOM 216 CG LEU A 15 26.396 30.431 42.544 1.00 0.00 C ATOM 217 CD1 LEU A 15 27.810 30.486 43.135 1.00 0.00 C ATOM 218 CD2 LEU A 15 26.439 29.761 41.154 1.00 0.00 C ATOM 0 H LEU A 15 24.206 31.740 43.697 1.00 0.00 H new ATOM 0 HA LEU A 15 23.952 29.513 41.989 1.00 0.00 H new ATOM 0 HB2 LEU A 15 25.593 30.021 44.512 1.00 0.00 H new ATOM 0 HB3 LEU A 15 25.790 28.593 43.516 1.00 0.00 H new ATOM 0 HG LEU A 15 26.000 31.440 42.428 1.00 0.00 H new ATOM 0 HD11 LEU A 15 28.463 31.046 42.465 1.00 0.00 H new ATOM 0 HD12 LEU A 15 27.779 30.979 44.107 1.00 0.00 H new ATOM 0 HD13 LEU A 15 28.194 29.473 43.254 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.088 30.335 40.493 1.00 0.00 H new ATOM 0 HD22 LEU A 15 26.826 28.747 41.251 1.00 0.00 H new ATOM 0 HD23 LEU A 15 25.433 29.727 40.735 1.00 0.00 H new ATOM 230 N LYS A 16 22.801 29.153 45.059 1.00 0.00 N ATOM 231 CA LYS A 16 21.990 28.293 45.913 1.00 0.00 C ATOM 232 C LYS A 16 20.661 27.975 45.234 1.00 0.00 C ATOM 233 O LYS A 16 20.205 26.832 45.245 1.00 0.00 O ATOM 234 CB LYS A 16 21.748 28.990 47.262 1.00 0.00 C ATOM 235 CG LYS A 16 20.867 28.136 48.197 1.00 0.00 C ATOM 236 CD LYS A 16 21.597 26.852 48.613 1.00 0.00 C ATOM 237 CE LYS A 16 20.810 26.163 49.730 1.00 0.00 C ATOM 238 NZ LYS A 16 21.513 24.912 50.134 1.00 0.00 N1+ ATOM 0 H LYS A 16 23.041 30.055 45.470 1.00 0.00 H new ATOM 0 HA LYS A 16 22.520 27.356 46.085 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.705 29.189 47.745 1.00 0.00 H new ATOM 0 HB3 LYS A 16 21.270 29.955 47.092 1.00 0.00 H new ATOM 0 HG2 LYS A 16 20.604 28.713 49.083 1.00 0.00 H new ATOM 0 HG3 LYS A 16 19.934 27.882 47.693 1.00 0.00 H new ATOM 0 HD2 LYS A 16 21.698 26.184 47.758 1.00 0.00 H new ATOM 0 HD3 LYS A 16 22.605 27.087 48.954 1.00 0.00 H new ATOM 0 HE2 LYS A 16 20.712 26.831 50.586 1.00 0.00 H new ATOM 0 HE3 LYS A 16 19.801 25.932 49.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 20.979 24.443 50.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 21.584 24.274 49.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 22.467 25.145 50.475 1.00 0.00 H new ATOM 252 N ASP A 17 20.044 28.993 44.643 1.00 0.00 N ATOM 253 CA ASP A 17 18.767 28.808 43.963 1.00 0.00 C ATOM 254 C ASP A 17 18.914 27.821 42.810 1.00 0.00 C ATOM 255 O ASP A 17 18.035 26.991 42.575 1.00 0.00 O ATOM 256 CB ASP A 17 18.260 30.148 43.425 1.00 0.00 C ATOM 257 CG ASP A 17 17.801 31.032 44.580 1.00 0.00 C ATOM 258 OD1 ASP A 17 17.661 30.518 45.676 1.00 0.00 O ATOM 259 OD2 ASP A 17 17.595 32.213 44.348 1.00 0.00 O1- ATOM 0 H ASP A 17 20.404 29.947 44.621 1.00 0.00 H new ATOM 0 HA ASP A 17 18.050 28.410 44.681 1.00 0.00 H new ATOM 0 HB2 ASP A 17 19.051 30.648 42.865 1.00 0.00 H new ATOM 0 HB3 ASP A 17 17.435 29.983 42.732 1.00 0.00 H new ATOM 264 N ALA A 18 20.029 27.916 42.093 1.00 0.00 N ATOM 265 CA ALA A 18 20.278 27.024 40.966 1.00 0.00 C ATOM 266 C ALA A 18 20.328 25.573 41.434 1.00 0.00 C ATOM 267 O ALA A 18 19.816 24.677 40.764 1.00 0.00 O ATOM 268 CB ALA A 18 21.601 27.393 40.291 1.00 0.00 C ATOM 0 H ALA A 18 20.769 28.595 42.270 1.00 0.00 H new ATOM 0 HA ALA A 18 19.463 27.135 40.250 1.00 0.00 H new ATOM 0 HB1 ALA A 18 21.780 26.723 39.450 1.00 0.00 H new ATOM 0 HB2 ALA A 18 21.552 28.421 39.931 1.00 0.00 H new ATOM 0 HB3 ALA A 18 22.415 27.299 41.010 1.00 0.00 H new ATOM 274 N GLU A 19 20.950 25.350 42.587 1.00 0.00 N ATOM 275 CA GLU A 19 21.061 24.003 43.136 1.00 0.00 C ATOM 276 C GLU A 19 19.677 23.430 43.422 1.00 0.00 C ATOM 277 O GLU A 19 19.406 22.264 43.138 1.00 0.00 O ATOM 278 CB GLU A 19 21.887 24.032 44.425 1.00 0.00 C ATOM 279 CG GLU A 19 22.055 22.610 44.966 1.00 0.00 C ATOM 280 CD GLU A 19 22.938 22.628 46.209 1.00 0.00 C ATOM 281 OE1 GLU A 19 23.371 23.703 46.589 1.00 0.00 O ATOM 282 OE2 GLU A 19 23.170 21.564 46.762 1.00 0.00 O1- ATOM 0 H GLU A 19 21.382 26.078 43.156 1.00 0.00 H new ATOM 0 HA GLU A 19 21.559 23.368 42.404 1.00 0.00 H new ATOM 0 HB2 GLU A 19 22.864 24.475 44.232 1.00 0.00 H new ATOM 0 HB3 GLU A 19 21.395 24.658 45.169 1.00 0.00 H new ATOM 0 HG2 GLU A 19 21.080 22.186 45.208 1.00 0.00 H new ATOM 0 HG3 GLU A 19 22.500 21.971 44.203 1.00 0.00 H new ATOM 289 N LEU A 20 18.804 24.259 43.983 1.00 0.00 N ATOM 290 CA LEU A 20 17.448 23.824 44.303 1.00 0.00 C ATOM 291 C LEU A 20 16.703 23.435 43.031 1.00 0.00 C ATOM 292 O LEU A 20 15.950 22.460 43.013 1.00 0.00 O ATOM 293 CB LEU A 20 16.691 24.949 45.014 1.00 0.00 C ATOM 294 CG LEU A 20 17.279 25.184 46.414 1.00 0.00 C ATOM 295 CD1 LEU A 20 16.657 26.454 47.009 1.00 0.00 C ATOM 296 CD2 LEU A 20 16.984 23.981 47.336 1.00 0.00 C ATOM 0 H LEU A 20 19.008 25.229 44.224 1.00 0.00 H new ATOM 0 HA LEU A 20 17.508 22.957 44.960 1.00 0.00 H new ATOM 0 HB2 LEU A 20 16.753 25.866 44.427 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.635 24.692 45.094 1.00 0.00 H new ATOM 0 HG LEU A 20 18.360 25.299 46.333 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.068 26.629 48.003 1.00 0.00 H new ATOM 0 HD12 LEU A 20 16.884 27.305 46.367 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.576 26.331 47.080 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.408 24.166 48.323 1.00 0.00 H new ATOM 0 HD22 LEU A 20 15.906 23.846 47.424 1.00 0.00 H new ATOM 0 HD23 LEU A 20 17.429 23.081 46.913 1.00 0.00 H new ATOM 308 N LYS A 21 16.915 24.204 41.968 1.00 0.00 N ATOM 309 CA LYS A 21 16.259 23.933 40.696 1.00 0.00 C ATOM 310 C LYS A 21 16.651 22.552 40.180 1.00 0.00 C ATOM 311 O LYS A 21 15.808 21.800 39.691 1.00 0.00 O ATOM 312 CB LYS A 21 16.653 25.002 39.671 1.00 0.00 C ATOM 313 CG LYS A 21 15.932 24.747 38.342 1.00 0.00 C ATOM 314 CD LYS A 21 16.303 25.842 37.342 1.00 0.00 C ATOM 315 CE LYS A 21 15.590 25.586 36.014 1.00 0.00 C ATOM 316 NZ LYS A 21 15.944 26.660 35.044 1.00 0.00 N1+ ATOM 0 H LYS A 21 17.533 25.016 41.963 1.00 0.00 H new ATOM 0 HA LYS A 21 15.180 23.957 40.846 1.00 0.00 H new ATOM 0 HB2 LYS A 21 16.397 25.992 40.049 1.00 0.00 H new ATOM 0 HB3 LYS A 21 17.732 24.989 39.517 1.00 0.00 H new ATOM 0 HG2 LYS A 21 16.210 23.770 37.947 1.00 0.00 H new ATOM 0 HG3 LYS A 21 14.853 24.733 38.498 1.00 0.00 H new ATOM 0 HD2 LYS A 21 16.021 26.819 37.735 1.00 0.00 H new ATOM 0 HD3 LYS A 21 17.382 25.859 37.190 1.00 0.00 H new ATOM 0 HE2 LYS A 21 15.878 24.613 35.616 1.00 0.00 H new ATOM 0 HE3 LYS A 21 14.511 25.561 36.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 15.459 26.486 34.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 15.648 27.582 35.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 16.972 26.663 34.890 1.00 0.00 H new ATOM 330 N ARG A 22 17.935 22.225 40.289 1.00 0.00 N ATOM 331 CA ARG A 22 18.426 20.932 39.826 1.00 0.00 C ATOM 332 C ARG A 22 17.767 19.795 40.604 1.00 0.00 C ATOM 333 O ARG A 22 17.416 18.763 40.034 1.00 0.00 O ATOM 334 CB ARG A 22 19.943 20.857 40.000 1.00 0.00 C ATOM 335 CG ARG A 22 20.618 21.803 39.005 1.00 0.00 C ATOM 336 CD ARG A 22 22.136 21.744 39.192 1.00 0.00 C ATOM 337 NE ARG A 22 22.798 22.634 38.246 1.00 0.00 N ATOM 338 CZ ARG A 22 24.120 22.746 38.218 1.00 0.00 C ATOM 339 NH1 ARG A 22 24.689 23.550 37.361 1.00 0.00 N1+ ATOM 340 NH2 ARG A 22 24.851 22.051 39.044 1.00 0.00 N ATOM 0 H ARG A 22 18.649 22.832 40.691 1.00 0.00 H new ATOM 0 HA ARG A 22 18.175 20.828 38.771 1.00 0.00 H new ATOM 0 HB2 ARG A 22 20.217 21.129 41.019 1.00 0.00 H new ATOM 0 HB3 ARG A 22 20.288 19.836 39.839 1.00 0.00 H new ATOM 0 HG2 ARG A 22 20.356 21.522 37.985 1.00 0.00 H new ATOM 0 HG3 ARG A 22 20.262 22.822 39.157 1.00 0.00 H new ATOM 0 HD2 ARG A 22 22.395 22.029 40.212 1.00 0.00 H new ATOM 0 HD3 ARG A 22 22.487 20.722 39.047 1.00 0.00 H new ATOM 0 HE ARG A 22 22.235 23.180 37.594 1.00 0.00 H new ATOM 0 HH11 ARG A 22 24.117 24.092 36.713 1.00 0.00 H new ATOM 0 HH12 ARG A 22 25.705 23.636 37.339 1.00 0.00 H new ATOM 0 HH21 ARG A 22 24.407 21.421 39.712 1.00 0.00 H new ATOM 0 HH22 ARG A 22 25.867 22.137 39.022 1.00 0.00 H new ATOM 354 N LEU A 23 17.599 19.993 41.906 1.00 0.00 N ATOM 355 CA LEU A 23 16.975 18.977 42.748 1.00 0.00 C ATOM 356 C LEU A 23 15.483 18.864 42.432 1.00 0.00 C ATOM 357 O LEU A 23 14.917 17.770 42.437 1.00 0.00 O ATOM 358 CB LEU A 23 17.182 19.329 44.240 1.00 0.00 C ATOM 359 CG LEU A 23 18.440 18.638 44.787 1.00 0.00 C ATOM 360 CD1 LEU A 23 19.681 19.130 44.041 1.00 0.00 C ATOM 361 CD2 LEU A 23 18.584 18.954 46.277 1.00 0.00 C ATOM 0 H LEU A 23 17.883 20.839 42.399 1.00 0.00 H new ATOM 0 HA LEU A 23 17.444 18.015 42.543 1.00 0.00 H new ATOM 0 HB2 LEU A 23 17.274 20.409 44.355 1.00 0.00 H new ATOM 0 HB3 LEU A 23 16.310 19.020 44.817 1.00 0.00 H new ATOM 0 HG LEU A 23 18.345 17.562 44.644 1.00 0.00 H new ATOM 0 HD11 LEU A 23 20.566 18.632 44.439 1.00 0.00 H new ATOM 0 HD12 LEU A 23 19.582 18.901 42.980 1.00 0.00 H new ATOM 0 HD13 LEU A 23 19.781 20.207 44.172 1.00 0.00 H new ATOM 0 HD21 LEU A 23 19.476 18.465 46.668 1.00 0.00 H new ATOM 0 HD22 LEU A 23 18.672 20.032 46.414 1.00 0.00 H new ATOM 0 HD23 LEU A 23 17.707 18.591 46.812 1.00 0.00 H new ATOM 458 N ASP A 29 20.609 14.212 36.830 1.00 0.00 N ATOM 459 CA ASP A 29 21.908 13.606 36.561 1.00 0.00 C ATOM 460 C ASP A 29 22.256 13.720 35.081 1.00 0.00 C ATOM 461 O ASP A 29 23.405 13.975 34.721 1.00 0.00 O ATOM 462 CB ASP A 29 21.891 12.131 36.970 1.00 0.00 C ATOM 463 CG ASP A 29 21.868 12.012 38.490 1.00 0.00 C ATOM 464 OD1 ASP A 29 22.114 13.010 39.147 1.00 0.00 O ATOM 465 OD2 ASP A 29 21.604 10.924 38.975 1.00 0.00 O1- ATOM 0 HA ASP A 29 22.662 14.136 37.142 1.00 0.00 H new ATOM 0 HB2 ASP A 29 21.017 11.637 36.545 1.00 0.00 H new ATOM 0 HB3 ASP A 29 22.769 11.624 36.570 1.00 0.00 H new ATOM 470 N HIS A 30 21.255 13.530 34.227 1.00 0.00 N ATOM 471 CA HIS A 30 21.467 13.614 32.786 1.00 0.00 C ATOM 472 C HIS A 30 21.901 15.023 32.392 1.00 0.00 C ATOM 473 O HIS A 30 22.769 15.198 31.537 1.00 0.00 O ATOM 474 CB HIS A 30 20.176 13.254 32.046 1.00 0.00 C ATOM 475 CG HIS A 30 19.921 11.776 32.164 1.00 0.00 C ATOM 476 ND1 HIS A 30 19.361 11.210 33.298 1.00 0.00 N ATOM 477 CD2 HIS A 30 20.140 10.735 31.295 1.00 0.00 C ATOM 478 CE1 HIS A 30 19.263 9.885 33.086 1.00 0.00 C ATOM 479 NE2 HIS A 30 19.724 9.542 31.879 1.00 0.00 N ATOM 0 H HIS A 30 20.297 13.319 34.505 1.00 0.00 H new ATOM 0 HA HIS A 30 22.253 12.910 32.511 1.00 0.00 H new ATOM 0 HB2 HIS A 30 19.338 13.812 32.464 1.00 0.00 H new ATOM 0 HB3 HIS A 30 20.256 13.537 30.996 1.00 0.00 H new ATOM 0 HD2 HIS A 30 20.570 10.828 30.309 1.00 0.00 H new ATOM 0 HE1 HIS A 30 18.861 9.184 33.803 1.00 0.00 H new ATOM 0 HE2 HIS A 30 19.763 8.607 31.473 1.00 0.00 H new ATOM 487 N ASP A 31 21.290 16.022 33.018 1.00 0.00 N ATOM 488 CA ASP A 31 21.619 17.412 32.723 1.00 0.00 C ATOM 489 C ASP A 31 23.079 17.706 33.055 1.00 0.00 C ATOM 490 O ASP A 31 23.760 18.421 32.320 1.00 0.00 O ATOM 491 CB ASP A 31 20.712 18.345 33.528 1.00 0.00 C ATOM 492 CG ASP A 31 19.291 18.297 32.977 1.00 0.00 C ATOM 493 OD1 ASP A 31 19.116 17.773 31.890 1.00 0.00 O ATOM 494 OD2 ASP A 31 18.400 18.786 33.652 1.00 0.00 O1- ATOM 0 H ASP A 31 20.569 15.897 33.728 1.00 0.00 H new ATOM 0 HA ASP A 31 21.463 17.582 31.658 1.00 0.00 H new ATOM 0 HB2 ASP A 31 20.714 18.050 34.577 1.00 0.00 H new ATOM 0 HB3 ASP A 31 21.094 19.365 33.483 1.00 0.00 H new ATOM 499 N LYS A 32 23.553 17.155 34.168 1.00 0.00 N ATOM 500 CA LYS A 32 24.933 17.372 34.585 1.00 0.00 C ATOM 501 C LYS A 32 25.904 16.849 33.530 1.00 0.00 C ATOM 502 O LYS A 32 26.866 17.526 33.169 1.00 0.00 O ATOM 503 CB LYS A 32 25.194 16.665 35.917 1.00 0.00 C ATOM 504 CG LYS A 32 26.646 16.914 36.347 1.00 0.00 C ATOM 505 CD LYS A 32 26.862 16.473 37.803 1.00 0.00 C ATOM 506 CE LYS A 32 26.924 14.945 37.898 1.00 0.00 C ATOM 507 NZ LYS A 32 28.062 14.444 37.076 1.00 0.00 N1+ ATOM 0 H LYS A 32 23.008 16.560 34.792 1.00 0.00 H new ATOM 0 HA LYS A 32 25.090 18.444 34.705 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.508 17.035 36.679 1.00 0.00 H new ATOM 0 HB3 LYS A 32 25.011 15.595 35.816 1.00 0.00 H new ATOM 0 HG2 LYS A 32 27.324 16.367 35.691 1.00 0.00 H new ATOM 0 HG3 LYS A 32 26.886 17.972 36.242 1.00 0.00 H new ATOM 0 HD2 LYS A 32 27.786 16.905 38.186 1.00 0.00 H new ATOM 0 HD3 LYS A 32 26.051 16.849 38.427 1.00 0.00 H new ATOM 0 HE2 LYS A 32 27.049 14.639 38.937 1.00 0.00 H new ATOM 0 HE3 LYS A 32 25.988 14.509 37.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 28.399 13.540 37.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 27.746 14.303 36.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 28.836 15.139 37.094 1.00 0.00 H new ATOM 521 N ARG A 33 25.640 15.644 33.036 1.00 0.00 N ATOM 522 CA ARG A 33 26.496 15.047 32.014 1.00 0.00 C ATOM 523 C ARG A 33 26.447 15.864 30.728 1.00 0.00 C ATOM 524 O ARG A 33 27.463 16.049 30.059 1.00 0.00 O ATOM 525 CB ARG A 33 26.069 13.603 31.731 1.00 0.00 C ATOM 526 CG ARG A 33 26.443 12.710 32.919 1.00 0.00 C ATOM 527 CD ARG A 33 25.861 11.310 32.710 1.00 0.00 C ATOM 528 NE ARG A 33 24.406 11.349 32.808 1.00 0.00 N ATOM 529 CZ ARG A 33 23.676 10.256 32.607 1.00 0.00 C ATOM 530 NH1 ARG A 33 22.376 10.315 32.704 1.00 0.00 N1+ ATOM 531 NH2 ARG A 33 24.259 9.127 32.311 1.00 0.00 N ATOM 0 H ARG A 33 24.850 15.066 33.322 1.00 0.00 H new ATOM 0 HA ARG A 33 27.519 15.044 32.389 1.00 0.00 H new ATOM 0 HB2 ARG A 33 24.994 13.559 31.556 1.00 0.00 H new ATOM 0 HB3 ARG A 33 26.555 13.241 30.825 1.00 0.00 H new ATOM 0 HG2 ARG A 33 27.527 12.653 33.018 1.00 0.00 H new ATOM 0 HG3 ARG A 33 26.061 13.140 33.845 1.00 0.00 H new ATOM 0 HD2 ARG A 33 26.157 10.928 31.733 1.00 0.00 H new ATOM 0 HD3 ARG A 33 26.265 10.625 33.456 1.00 0.00 H new ATOM 0 HE ARG A 33 23.941 12.228 33.034 1.00 0.00 H new ATOM 0 HH11 ARG A 33 21.921 11.199 32.934 1.00 0.00 H new ATOM 0 HH12 ARG A 33 21.815 9.477 32.550 1.00 0.00 H new ATOM 0 HH21 ARG A 33 25.275 9.083 32.234 1.00 0.00 H new ATOM 0 HH22 ARG A 33 23.699 8.289 32.157 1.00 0.00 H new ATOM 545 N GLU A 34 25.258 16.351 30.388 1.00 0.00 N ATOM 546 CA GLU A 34 25.089 17.148 29.178 1.00 0.00 C ATOM 547 C GLU A 34 25.934 18.415 29.260 1.00 0.00 C ATOM 548 O GLU A 34 26.576 18.809 28.287 1.00 0.00 O ATOM 549 CB GLU A 34 23.609 17.513 29.000 1.00 0.00 C ATOM 550 CG GLU A 34 23.408 18.324 27.712 1.00 0.00 C ATOM 551 CD GLU A 34 23.799 17.487 26.499 1.00 0.00 C ATOM 552 OE1 GLU A 34 23.821 16.273 26.620 1.00 0.00 O ATOM 553 OE2 GLU A 34 24.072 18.074 25.463 1.00 0.00 O1- ATOM 0 H GLU A 34 24.404 16.210 30.928 1.00 0.00 H new ATOM 0 HA GLU A 34 25.419 16.563 28.319 1.00 0.00 H new ATOM 0 HB2 GLU A 34 23.006 16.606 28.964 1.00 0.00 H new ATOM 0 HB3 GLU A 34 23.265 18.090 29.858 1.00 0.00 H new ATOM 0 HG2 GLU A 34 22.367 18.636 27.628 1.00 0.00 H new ATOM 0 HG3 GLU A 34 24.011 19.232 27.747 1.00 0.00 H new ATOM 560 N ALA A 35 25.928 19.050 30.428 1.00 0.00 N ATOM 561 CA ALA A 35 26.697 20.272 30.627 1.00 0.00 C ATOM 562 C ALA A 35 28.186 20.006 30.427 1.00 0.00 C ATOM 563 O ALA A 35 28.899 20.819 29.839 1.00 0.00 O ATOM 564 CB ALA A 35 26.459 20.817 32.035 1.00 0.00 C ATOM 0 H ALA A 35 25.403 18.741 31.246 1.00 0.00 H new ATOM 0 HA ALA A 35 26.369 21.008 29.894 1.00 0.00 H new ATOM 0 HB1 ALA A 35 27.038 21.730 32.174 1.00 0.00 H new ATOM 0 HB2 ALA A 35 25.399 21.036 32.166 1.00 0.00 H new ATOM 0 HB3 ALA A 35 26.770 20.075 32.770 1.00 0.00 H new ATOM 570 N GLU A 36 28.649 18.861 30.920 1.00 0.00 N ATOM 571 CA GLU A 36 30.055 18.498 30.789 1.00 0.00 C ATOM 572 C GLU A 36 30.432 18.342 29.319 1.00 0.00 C ATOM 573 O GLU A 36 31.518 18.744 28.900 1.00 0.00 O ATOM 574 CB GLU A 36 30.327 17.187 31.530 1.00 0.00 C ATOM 575 CG GLU A 36 30.172 17.408 33.038 1.00 0.00 C ATOM 576 CD GLU A 36 31.300 18.294 33.555 1.00 0.00 C ATOM 577 OE1 GLU A 36 32.290 18.427 32.855 1.00 0.00 O ATOM 578 OE2 GLU A 36 31.156 18.827 34.643 1.00 0.00 O1- ATOM 0 H GLU A 36 28.076 18.174 31.410 1.00 0.00 H new ATOM 0 HA GLU A 36 30.659 19.293 31.225 1.00 0.00 H new ATOM 0 HB2 GLU A 36 29.635 16.416 31.192 1.00 0.00 H new ATOM 0 HB3 GLU A 36 31.333 16.833 31.306 1.00 0.00 H new ATOM 0 HG2 GLU A 36 29.209 17.872 33.248 1.00 0.00 H new ATOM 0 HG3 GLU A 36 30.184 16.450 33.557 1.00 0.00 H new ATOM 585 N ARG A 37 29.529 17.754 28.542 1.00 0.00 N ATOM 586 CA ARG A 37 29.777 17.548 27.119 1.00 0.00 C ATOM 587 C ARG A 37 29.939 18.887 26.406 1.00 0.00 C ATOM 588 O ARG A 37 30.783 19.031 25.522 1.00 0.00 O ATOM 589 CB ARG A 37 28.616 16.772 26.494 1.00 0.00 C ATOM 590 CG ARG A 37 28.629 15.331 27.008 1.00 0.00 C ATOM 591 CD ARG A 37 27.455 14.561 26.401 1.00 0.00 C ATOM 592 NE ARG A 37 27.455 13.183 26.876 1.00 0.00 N ATOM 593 CZ ARG A 37 26.528 12.318 26.478 1.00 0.00 C ATOM 594 NH1 ARG A 37 26.548 11.090 26.918 1.00 0.00 N1+ ATOM 595 NH2 ARG A 37 25.595 12.699 25.646 1.00 0.00 N ATOM 0 H ARG A 37 28.625 17.414 28.870 1.00 0.00 H new ATOM 0 HA ARG A 37 30.698 16.975 27.008 1.00 0.00 H new ATOM 0 HB2 ARG A 37 27.669 17.250 26.744 1.00 0.00 H new ATOM 0 HB3 ARG A 37 28.701 16.782 25.407 1.00 0.00 H new ATOM 0 HG2 ARG A 37 29.570 14.848 26.744 1.00 0.00 H new ATOM 0 HG3 ARG A 37 28.560 15.321 28.096 1.00 0.00 H new ATOM 0 HD2 ARG A 37 26.516 15.045 26.669 1.00 0.00 H new ATOM 0 HD3 ARG A 37 27.523 14.578 25.313 1.00 0.00 H new ATOM 0 HE ARG A 37 28.180 12.877 27.526 1.00 0.00 H new ATOM 0 HH11 ARG A 37 27.276 10.793 27.568 1.00 0.00 H new ATOM 0 HH12 ARG A 37 25.836 10.427 26.612 1.00 0.00 H new ATOM 0 HH21 ARG A 37 25.579 13.659 25.303 1.00 0.00 H new ATOM 0 HH22 ARG A 37 24.883 12.036 25.340 1.00 0.00 H new ATOM 609 N LYS A 38 29.123 19.860 26.795 1.00 0.00 N ATOM 610 CA LYS A 38 29.182 21.184 26.188 1.00 0.00 C ATOM 611 C LYS A 38 30.555 21.809 26.413 1.00 0.00 C ATOM 612 O LYS A 38 31.136 22.402 25.503 1.00 0.00 O ATOM 613 CB LYS A 38 28.093 22.080 26.789 1.00 0.00 C ATOM 614 CG LYS A 38 28.081 23.442 26.078 1.00 0.00 C ATOM 615 CD LYS A 38 27.059 24.381 26.736 1.00 0.00 C ATOM 616 CE LYS A 38 25.632 23.976 26.352 1.00 0.00 C ATOM 617 NZ LYS A 38 24.680 25.022 26.822 1.00 0.00 N1+ ATOM 0 H LYS A 38 28.417 19.758 27.524 1.00 0.00 H new ATOM 0 HA LYS A 38 29.014 21.088 25.115 1.00 0.00 H new ATOM 0 HB2 LYS A 38 27.120 21.600 26.689 1.00 0.00 H new ATOM 0 HB3 LYS A 38 28.272 22.219 27.855 1.00 0.00 H new ATOM 0 HG2 LYS A 38 29.074 23.889 26.119 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.835 23.307 25.025 1.00 0.00 H new ATOM 0 HD2 LYS A 38 27.173 24.350 27.820 1.00 0.00 H new ATOM 0 HD3 LYS A 38 27.248 25.409 26.425 1.00 0.00 H new ATOM 0 HE2 LYS A 38 25.554 23.856 25.271 1.00 0.00 H new ATOM 0 HE3 LYS A 38 25.382 23.014 26.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 23.710 24.750 26.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 24.749 25.115 27.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 24.916 25.931 26.376 1.00 0.00 H new ATOM 631 N ALA A 39 31.068 21.678 27.632 1.00 0.00 N ATOM 632 CA ALA A 39 32.374 22.238 27.963 1.00 0.00 C ATOM 633 C ALA A 39 33.465 21.613 27.101 1.00 0.00 C ATOM 634 O ALA A 39 34.372 22.301 26.636 1.00 0.00 O ATOM 635 CB ALA A 39 32.687 21.993 29.441 1.00 0.00 C ATOM 0 H ALA A 39 30.605 21.194 28.401 1.00 0.00 H new ATOM 0 HA ALA A 39 32.346 23.310 27.768 1.00 0.00 H new ATOM 0 HB1 ALA A 39 33.664 22.414 29.681 1.00 0.00 H new ATOM 0 HB2 ALA A 39 31.925 22.469 30.058 1.00 0.00 H new ATOM 0 HB3 ALA A 39 32.696 20.921 29.638 1.00 0.00 H new ATOM 641 N LEU A 40 33.369 20.303 26.889 1.00 0.00 N ATOM 642 CA LEU A 40 34.355 19.599 26.077 1.00 0.00 C ATOM 643 C LEU A 40 34.327 20.115 24.641 1.00 0.00 C ATOM 644 O LEU A 40 35.371 20.269 24.006 1.00 0.00 O ATOM 645 CB LEU A 40 34.067 18.094 26.086 1.00 0.00 C ATOM 646 CG LEU A 40 34.342 17.510 27.481 1.00 0.00 C ATOM 647 CD1 LEU A 40 33.841 16.063 27.524 1.00 0.00 C ATOM 648 CD2 LEU A 40 35.854 17.545 27.795 1.00 0.00 C ATOM 0 H LEU A 40 32.626 19.713 27.264 1.00 0.00 H new ATOM 0 HA LEU A 40 35.343 19.780 26.501 1.00 0.00 H new ATOM 0 HB2 LEU A 40 33.029 17.913 25.806 1.00 0.00 H new ATOM 0 HB3 LEU A 40 34.689 17.593 25.345 1.00 0.00 H new ATOM 0 HG LEU A 40 33.820 18.108 28.228 1.00 0.00 H new ATOM 0 HD11 LEU A 40 34.032 15.641 28.511 1.00 0.00 H new ATOM 0 HD12 LEU A 40 32.770 16.043 27.322 1.00 0.00 H new ATOM 0 HD13 LEU A 40 34.364 15.474 26.770 1.00 0.00 H new ATOM 0 HD21 LEU A 40 36.029 17.128 28.787 1.00 0.00 H new ATOM 0 HD22 LEU A 40 36.393 16.956 27.053 1.00 0.00 H new ATOM 0 HD23 LEU A 40 36.208 18.576 27.767 1.00 0.00 H new ATOM 660 N GLU A 41 33.127 20.378 24.136 1.00 0.00 N ATOM 661 CA GLU A 41 32.974 20.875 22.773 1.00 0.00 C ATOM 662 C GLU A 41 33.651 22.233 22.619 1.00 0.00 C ATOM 663 O GLU A 41 34.277 22.511 21.596 1.00 0.00 O ATOM 664 CB GLU A 41 31.489 21.001 22.428 1.00 0.00 C ATOM 665 CG GLU A 41 30.875 19.607 22.294 1.00 0.00 C ATOM 666 CD GLU A 41 29.364 19.717 22.122 1.00 0.00 C ATOM 667 OE1 GLU A 41 28.840 20.797 22.337 1.00 0.00 O ATOM 668 OE2 GLU A 41 28.752 18.718 21.778 1.00 0.00 O1- ATOM 0 H GLU A 41 32.252 20.257 24.645 1.00 0.00 H new ATOM 0 HA GLU A 41 33.447 20.167 22.092 1.00 0.00 H new ATOM 0 HB2 GLU A 41 30.971 21.565 23.204 1.00 0.00 H new ATOM 0 HB3 GLU A 41 31.367 21.554 21.497 1.00 0.00 H new ATOM 0 HG2 GLU A 41 31.310 19.090 21.439 1.00 0.00 H new ATOM 0 HG3 GLU A 41 31.106 19.012 23.178 1.00 0.00 H new