USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=4 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+ -160:sc= -0.0533 (180deg=-0.476) USER MOD Single : A 21 LYS NZ :NH3+ -150:sc= -0.195 (180deg=-1.14!) USER MOD Single : A 30 HIS : no HD1:sc= -0.0723 X(o=-0.072,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 154:sc= -0.204 (180deg=-1.03) USER MOD Single : A 38 LYS NZ :NH3+ -160:sc= -0.044 (180deg=-0.529) USER MOD ----------------------------------------------------------------- ATOM 165 N LEU A 12 8.664 -1.124 52.447 1.00 0.00 N ATOM 166 CA LEU A 12 9.808 -0.221 52.396 1.00 0.00 C ATOM 167 C LEU A 12 10.392 -0.181 50.987 1.00 0.00 C ATOM 168 O LEU A 12 10.785 0.878 50.496 1.00 0.00 O ATOM 169 CB LEU A 12 10.884 -0.667 53.390 1.00 0.00 C ATOM 170 CG LEU A 12 10.396 -0.445 54.832 1.00 0.00 C ATOM 171 CD1 LEU A 12 11.389 -1.092 55.804 1.00 0.00 C ATOM 172 CD2 LEU A 12 10.274 1.064 55.139 1.00 0.00 C ATOM 0 HA LEU A 12 9.468 0.779 52.667 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.119 -1.720 53.235 1.00 0.00 H new ATOM 0 HB3 LEU A 12 11.803 -0.107 53.219 1.00 0.00 H new ATOM 0 HG LEU A 12 9.413 -0.901 54.948 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.049 -0.938 56.828 1.00 0.00 H new ATOM 0 HD12 LEU A 12 11.454 -2.161 55.600 1.00 0.00 H new ATOM 0 HD13 LEU A 12 12.372 -0.638 55.676 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.928 1.200 56.163 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.247 1.540 55.019 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.561 1.519 54.451 1.00 0.00 H new ATOM 184 N GLU A 13 10.439 -1.340 50.340 1.00 0.00 N ATOM 185 CA GLU A 13 10.969 -1.426 48.982 1.00 0.00 C ATOM 186 C GLU A 13 10.102 -0.621 48.018 1.00 0.00 C ATOM 187 O GLU A 13 10.611 0.039 47.112 1.00 0.00 O ATOM 188 CB GLU A 13 11.033 -2.886 48.521 1.00 0.00 C ATOM 189 CG GLU A 13 12.153 -3.621 49.266 1.00 0.00 C ATOM 190 CD GLU A 13 12.088 -5.114 48.960 1.00 0.00 C ATOM 191 OE1 GLU A 13 11.079 -5.545 48.425 1.00 0.00 O ATOM 192 OE2 GLU A 13 13.047 -5.803 49.263 1.00 0.00 O1- ATOM 0 H GLU A 13 10.120 -2.227 50.729 1.00 0.00 H new ATOM 0 HA GLU A 13 11.977 -1.011 48.985 1.00 0.00 H new ATOM 0 HB2 GLU A 13 10.078 -3.377 48.707 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.210 -2.929 47.446 1.00 0.00 H new ATOM 0 HG2 GLU A 13 13.123 -3.222 48.968 1.00 0.00 H new ATOM 0 HG3 GLU A 13 12.057 -3.456 50.339 1.00 0.00 H new ATOM 199 N ASP A 14 8.790 -0.683 48.219 1.00 0.00 N ATOM 200 CA ASP A 14 7.859 0.041 47.362 1.00 0.00 C ATOM 201 C ASP A 14 8.122 1.541 47.430 1.00 0.00 C ATOM 202 O ASP A 14 8.117 2.229 46.408 1.00 0.00 O ATOM 203 CB ASP A 14 6.420 -0.247 47.792 1.00 0.00 C ATOM 204 CG ASP A 14 5.444 0.440 46.843 1.00 0.00 C ATOM 205 OD1 ASP A 14 5.900 1.207 46.011 1.00 0.00 O ATOM 206 OD2 ASP A 14 4.257 0.189 46.962 1.00 0.00 O1- ATOM 0 H ASP A 14 8.349 -1.224 48.963 1.00 0.00 H new ATOM 0 HA ASP A 14 8.005 -0.295 46.335 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.241 -1.322 47.795 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.259 0.106 48.811 1.00 0.00 H new ATOM 211 N LEU A 15 8.349 2.045 48.639 1.00 0.00 N ATOM 212 CA LEU A 15 8.611 3.467 48.823 1.00 0.00 C ATOM 213 C LEU A 15 9.888 3.871 48.096 1.00 0.00 C ATOM 214 O LEU A 15 9.957 4.940 47.487 1.00 0.00 O ATOM 215 CB LEU A 15 8.752 3.785 50.316 1.00 0.00 C ATOM 216 CG LEU A 15 7.399 3.624 51.025 1.00 0.00 C ATOM 217 CD1 LEU A 15 7.615 3.725 52.537 1.00 0.00 C ATOM 218 CD2 LEU A 15 6.411 4.720 50.567 1.00 0.00 C ATOM 0 H LEU A 15 8.357 1.495 49.498 1.00 0.00 H new ATOM 0 HA LEU A 15 7.773 4.029 48.409 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.489 3.121 50.768 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.119 4.803 50.445 1.00 0.00 H new ATOM 0 HG LEU A 15 6.976 2.652 50.771 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.660 3.612 53.049 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.296 2.938 52.861 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.044 4.697 52.779 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.458 4.589 51.080 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.820 5.702 50.806 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.256 4.644 49.491 1.00 0.00 H new ATOM 230 N LYS A 16 10.897 3.009 48.159 1.00 0.00 N ATOM 231 CA LYS A 16 12.168 3.285 47.499 1.00 0.00 C ATOM 232 C LYS A 16 11.976 3.388 45.989 1.00 0.00 C ATOM 233 O LYS A 16 12.580 4.234 45.332 1.00 0.00 O ATOM 234 CB LYS A 16 13.174 2.175 47.813 1.00 0.00 C ATOM 235 CG LYS A 16 13.580 2.257 49.286 1.00 0.00 C ATOM 236 CD LYS A 16 14.586 1.148 49.600 1.00 0.00 C ATOM 237 CE LYS A 16 14.975 1.215 51.079 1.00 0.00 C ATOM 238 NZ LYS A 16 15.651 2.513 51.356 1.00 0.00 N1+ ATOM 0 H LYS A 16 10.861 2.119 48.657 1.00 0.00 H new ATOM 0 HA LYS A 16 12.550 4.236 47.872 1.00 0.00 H new ATOM 0 HB2 LYS A 16 12.735 1.200 47.599 1.00 0.00 H new ATOM 0 HB3 LYS A 16 14.053 2.275 47.176 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.019 3.232 49.500 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.701 2.156 49.923 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.153 0.174 49.371 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.472 1.258 48.975 1.00 0.00 H new ATOM 0 HE2 LYS A 16 14.088 1.114 51.704 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.638 0.387 51.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.206 2.435 52.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.284 2.751 50.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.936 3.261 51.464 1.00 0.00 H new ATOM 252 N ASP A 17 11.130 2.518 45.447 1.00 0.00 N ATOM 253 CA ASP A 17 10.865 2.518 44.012 1.00 0.00 C ATOM 254 C ASP A 17 10.264 3.850 43.577 1.00 0.00 C ATOM 255 O ASP A 17 10.645 4.406 42.546 1.00 0.00 O ATOM 256 CB ASP A 17 9.899 1.383 43.661 1.00 0.00 C ATOM 257 CG ASP A 17 9.690 1.326 42.150 1.00 0.00 C ATOM 258 OD1 ASP A 17 10.159 2.227 41.473 1.00 0.00 O ATOM 259 OD2 ASP A 17 9.064 0.384 41.695 1.00 0.00 O1- ATOM 0 H ASP A 17 10.620 1.809 45.974 1.00 0.00 H new ATOM 0 HA ASP A 17 11.809 2.370 43.487 1.00 0.00 H new ATOM 0 HB2 ASP A 17 10.296 0.433 44.018 1.00 0.00 H new ATOM 0 HB3 ASP A 17 8.944 1.538 44.163 1.00 0.00 H new ATOM 264 N ALA A 18 9.324 4.358 44.368 1.00 0.00 N ATOM 265 CA ALA A 18 8.678 5.626 44.053 1.00 0.00 C ATOM 266 C ALA A 18 9.700 6.759 44.024 1.00 0.00 C ATOM 267 O ALA A 18 9.637 7.643 43.169 1.00 0.00 O ATOM 268 CB ALA A 18 7.601 5.935 45.095 1.00 0.00 C ATOM 0 H ALA A 18 8.995 3.914 45.226 1.00 0.00 H new ATOM 0 HA ALA A 18 8.219 5.543 43.068 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.122 6.884 44.853 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.854 5.141 45.093 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.058 6.000 46.082 1.00 0.00 H new ATOM 274 N GLU A 19 10.639 6.727 44.963 1.00 0.00 N ATOM 275 CA GLU A 19 11.669 7.757 45.035 1.00 0.00 C ATOM 276 C GLU A 19 12.527 7.748 43.773 1.00 0.00 C ATOM 277 O GLU A 19 12.899 8.802 43.256 1.00 0.00 O ATOM 278 CB GLU A 19 12.557 7.527 46.260 1.00 0.00 C ATOM 279 CG GLU A 19 11.759 7.829 47.531 1.00 0.00 C ATOM 280 CD GLU A 19 12.572 7.438 48.760 1.00 0.00 C ATOM 281 OE1 GLU A 19 13.577 6.766 48.592 1.00 0.00 O ATOM 282 OE2 GLU A 19 12.179 7.816 49.851 1.00 0.00 O1- ATOM 0 H GLU A 19 10.709 6.005 45.680 1.00 0.00 H new ATOM 0 HA GLU A 19 11.179 8.727 45.120 1.00 0.00 H new ATOM 0 HB2 GLU A 19 12.912 6.497 46.277 1.00 0.00 H new ATOM 0 HB3 GLU A 19 13.438 8.167 46.210 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.510 8.889 47.571 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.817 7.281 47.518 1.00 0.00 H new ATOM 289 N LEU A 20 12.839 6.552 43.283 1.00 0.00 N ATOM 290 CA LEU A 20 13.655 6.420 42.082 1.00 0.00 C ATOM 291 C LEU A 20 12.939 7.036 40.884 1.00 0.00 C ATOM 292 O LEU A 20 13.562 7.683 40.041 1.00 0.00 O ATOM 293 CB LEU A 20 13.942 4.942 41.801 1.00 0.00 C ATOM 294 CG LEU A 20 14.879 4.369 42.875 1.00 0.00 C ATOM 295 CD1 LEU A 20 14.974 2.850 42.697 1.00 0.00 C ATOM 296 CD2 LEU A 20 16.285 4.996 42.759 1.00 0.00 C ATOM 0 H LEU A 20 12.542 5.668 43.695 1.00 0.00 H new ATOM 0 HA LEU A 20 14.596 6.946 42.244 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.008 4.380 41.785 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.396 4.833 40.816 1.00 0.00 H new ATOM 0 HG LEU A 20 14.477 4.604 43.861 1.00 0.00 H new ATOM 0 HD11 LEU A 20 15.638 2.436 43.456 1.00 0.00 H new ATOM 0 HD12 LEU A 20 13.983 2.409 42.802 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.369 2.624 41.707 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.934 4.578 43.528 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.701 4.778 41.775 1.00 0.00 H new ATOM 0 HD23 LEU A 20 16.214 6.076 42.892 1.00 0.00 H new ATOM 308 N LYS A 21 11.628 6.831 40.814 1.00 0.00 N ATOM 309 CA LYS A 21 10.837 7.372 39.713 1.00 0.00 C ATOM 310 C LYS A 21 10.935 8.894 39.689 1.00 0.00 C ATOM 311 O LYS A 21 11.115 9.497 38.631 1.00 0.00 O ATOM 312 CB LYS A 21 9.372 6.938 39.868 1.00 0.00 C ATOM 313 CG LYS A 21 8.497 7.520 38.743 1.00 0.00 C ATOM 314 CD LYS A 21 8.970 7.009 37.377 1.00 0.00 C ATOM 315 CE LYS A 21 7.867 7.227 36.338 1.00 0.00 C ATOM 316 NZ LYS A 21 6.665 6.431 36.716 1.00 0.00 N1+ ATOM 0 H LYS A 21 11.093 6.299 41.500 1.00 0.00 H new ATOM 0 HA LYS A 21 11.227 6.986 38.771 1.00 0.00 H new ATOM 0 HB2 LYS A 21 9.309 5.850 39.855 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.993 7.268 40.835 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.456 7.240 38.902 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.541 8.609 38.766 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.877 7.533 37.075 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.220 5.950 37.440 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.612 8.285 36.279 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.219 6.928 35.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.148 6.154 35.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.962 5.578 37.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.046 7.005 37.323 1.00 0.00 H new ATOM 330 N ARG A 22 10.818 9.510 40.861 1.00 0.00 N ATOM 331 CA ARG A 22 10.896 10.962 40.962 1.00 0.00 C ATOM 332 C ARG A 22 12.255 11.454 40.471 1.00 0.00 C ATOM 333 O ARG A 22 12.342 12.441 39.740 1.00 0.00 O ATOM 334 CB ARG A 22 10.680 11.397 42.414 1.00 0.00 C ATOM 335 CG ARG A 22 10.704 12.926 42.506 1.00 0.00 C ATOM 336 CD ARG A 22 10.409 13.354 43.945 1.00 0.00 C ATOM 337 NE ARG A 22 10.419 14.809 44.050 1.00 0.00 N ATOM 338 CZ ARG A 22 11.557 15.482 44.203 1.00 0.00 C ATOM 339 NH1 ARG A 22 11.538 16.783 44.296 1.00 0.00 N1+ ATOM 340 NH2 ARG A 22 12.691 14.839 44.260 1.00 0.00 N ATOM 0 H ARG A 22 10.670 9.030 41.749 1.00 0.00 H new ATOM 0 HA ARG A 22 10.117 11.399 40.338 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.726 11.016 42.779 1.00 0.00 H new ATOM 0 HB3 ARG A 22 11.457 10.973 43.050 1.00 0.00 H new ATOM 0 HG2 ARG A 22 11.678 13.305 42.195 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.964 13.354 41.829 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.439 12.966 44.256 1.00 0.00 H new ATOM 0 HD3 ARG A 22 11.153 12.928 44.618 1.00 0.00 H new ATOM 0 HE ARG A 22 9.537 15.320 44.005 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.651 17.285 44.251 1.00 0.00 H new ATOM 0 HH12 ARG A 22 12.410 17.299 44.413 1.00 0.00 H new ATOM 0 HH21 ARG A 22 12.705 13.822 44.187 1.00 0.00 H new ATOM 0 HH22 ARG A 22 13.564 15.354 44.377 1.00 0.00 H new ATOM 354 N LEU A 23 13.311 10.759 40.880 1.00 0.00 N ATOM 355 CA LEU A 23 14.662 11.132 40.477 1.00 0.00 C ATOM 356 C LEU A 23 14.802 11.053 38.959 1.00 0.00 C ATOM 357 O LEU A 23 15.379 11.942 38.334 1.00 0.00 O ATOM 358 CB LEU A 23 15.678 10.199 41.149 1.00 0.00 C ATOM 359 CG LEU A 23 17.111 10.563 40.729 1.00 0.00 C ATOM 360 CD1 LEU A 23 17.435 12.007 41.147 1.00 0.00 C ATOM 361 CD2 LEU A 23 18.086 9.599 41.416 1.00 0.00 C ATOM 0 H LEU A 23 13.259 9.940 41.486 1.00 0.00 H new ATOM 0 HA LEU A 23 14.855 12.158 40.791 1.00 0.00 H new ATOM 0 HB2 LEU A 23 15.582 10.269 42.233 1.00 0.00 H new ATOM 0 HB3 LEU A 23 15.465 9.165 40.877 1.00 0.00 H new ATOM 0 HG LEU A 23 17.205 10.483 39.646 1.00 0.00 H new ATOM 0 HD11 LEU A 23 18.453 12.254 40.844 1.00 0.00 H new ATOM 0 HD12 LEU A 23 16.737 12.691 40.664 1.00 0.00 H new ATOM 0 HD13 LEU A 23 17.345 12.101 42.229 1.00 0.00 H new ATOM 0 HD21 LEU A 23 19.107 9.847 41.126 1.00 0.00 H new ATOM 0 HD22 LEU A 23 17.984 9.688 42.498 1.00 0.00 H new ATOM 0 HD23 LEU A 23 17.861 8.576 41.113 1.00 0.00 H new ATOM 458 N ASP A 29 20.785 14.265 36.904 1.00 0.00 N ATOM 459 CA ASP A 29 22.064 13.658 36.550 1.00 0.00 C ATOM 460 C ASP A 29 22.327 13.778 35.053 1.00 0.00 C ATOM 461 O ASP A 29 23.456 14.033 34.632 1.00 0.00 O ATOM 462 CB ASP A 29 22.069 12.182 36.952 1.00 0.00 C ATOM 463 CG ASP A 29 22.139 12.054 38.469 1.00 0.00 C ATOM 464 OD1 ASP A 29 22.426 13.048 39.117 1.00 0.00 O ATOM 465 OD2 ASP A 29 21.904 10.963 38.964 1.00 0.00 O1- ATOM 0 HA ASP A 29 22.852 14.187 37.086 1.00 0.00 H new ATOM 0 HB2 ASP A 29 21.170 11.692 36.579 1.00 0.00 H new ATOM 0 HB3 ASP A 29 22.920 11.676 36.497 1.00 0.00 H new ATOM 470 N HIS A 30 21.285 13.593 34.252 1.00 0.00 N ATOM 471 CA HIS A 30 21.425 13.684 32.802 1.00 0.00 C ATOM 472 C HIS A 30 21.841 15.092 32.393 1.00 0.00 C ATOM 473 O HIS A 30 22.663 15.271 31.496 1.00 0.00 O ATOM 474 CB HIS A 30 20.102 13.327 32.122 1.00 0.00 C ATOM 475 CG HIS A 30 19.815 11.857 32.289 1.00 0.00 C ATOM 476 ND1 HIS A 30 18.625 11.289 31.861 1.00 0.00 N ATOM 477 CD2 HIS A 30 20.544 10.827 32.837 1.00 0.00 C ATOM 478 CE1 HIS A 30 18.672 9.976 32.154 1.00 0.00 C ATOM 479 NE2 HIS A 30 19.818 9.641 32.750 1.00 0.00 N ATOM 0 H HIS A 30 20.342 13.381 34.577 1.00 0.00 H new ATOM 0 HA HIS A 30 22.196 12.980 32.488 1.00 0.00 H new ATOM 0 HB2 HIS A 30 19.292 13.915 32.553 1.00 0.00 H new ATOM 0 HB3 HIS A 30 20.149 13.578 31.062 1.00 0.00 H new ATOM 0 HD2 HIS A 30 21.529 10.923 33.269 1.00 0.00 H new ATOM 0 HE1 HIS A 30 17.878 9.278 31.933 1.00 0.00 H new ATOM 0 HE2 HIS A 30 20.101 8.716 33.072 1.00 0.00 H new ATOM 487 N ASP A 31 21.268 16.090 33.058 1.00 0.00 N ATOM 488 CA ASP A 31 21.587 17.480 32.754 1.00 0.00 C ATOM 489 C ASP A 31 23.069 17.754 32.994 1.00 0.00 C ATOM 490 O ASP A 31 23.726 18.412 32.189 1.00 0.00 O ATOM 491 CB ASP A 31 20.747 18.414 33.629 1.00 0.00 C ATOM 492 CG ASP A 31 21.016 19.865 33.251 1.00 0.00 C ATOM 493 OD1 ASP A 31 21.921 20.094 32.465 1.00 0.00 O ATOM 494 OD2 ASP A 31 20.314 20.728 33.753 1.00 0.00 O1- ATOM 0 H ASP A 31 20.585 15.964 33.805 1.00 0.00 H new ATOM 0 HA ASP A 31 21.359 17.663 31.704 1.00 0.00 H new ATOM 0 HB2 ASP A 31 19.688 18.188 33.504 1.00 0.00 H new ATOM 0 HB3 ASP A 31 20.986 18.253 34.680 1.00 0.00 H new ATOM 499 N LYS A 32 23.588 17.241 34.105 1.00 0.00 N ATOM 500 CA LYS A 32 24.994 17.436 34.439 1.00 0.00 C ATOM 501 C LYS A 32 25.890 16.837 33.360 1.00 0.00 C ATOM 502 O LYS A 32 26.869 17.452 32.939 1.00 0.00 O ATOM 503 CB LYS A 32 25.306 16.781 35.786 1.00 0.00 C ATOM 504 CG LYS A 32 26.783 17.010 36.132 1.00 0.00 C ATOM 505 CD LYS A 32 27.063 16.631 37.593 1.00 0.00 C ATOM 506 CE LYS A 32 27.092 15.107 37.756 1.00 0.00 C ATOM 507 NZ LYS A 32 28.175 14.536 36.905 1.00 0.00 N1+ ATOM 0 H LYS A 32 23.061 16.692 34.784 1.00 0.00 H new ATOM 0 HA LYS A 32 25.188 18.507 34.502 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.669 17.202 36.564 1.00 0.00 H new ATOM 0 HB3 LYS A 32 25.092 15.713 35.742 1.00 0.00 H new ATOM 0 HG2 LYS A 32 27.413 16.416 35.470 1.00 0.00 H new ATOM 0 HG3 LYS A 32 27.043 18.056 35.966 1.00 0.00 H new ATOM 0 HD2 LYS A 32 28.016 17.055 37.908 1.00 0.00 H new ATOM 0 HD3 LYS A 32 26.295 17.057 38.239 1.00 0.00 H new ATOM 0 HE2 LYS A 32 27.260 14.846 38.801 1.00 0.00 H new ATOM 0 HE3 LYS A 32 26.129 14.682 37.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 28.495 13.633 37.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 27.812 14.375 35.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 28.974 15.201 36.867 1.00 0.00 H new ATOM 521 N ARG A 33 25.547 15.631 32.916 1.00 0.00 N ATOM 522 CA ARG A 33 26.329 14.958 31.885 1.00 0.00 C ATOM 523 C ARG A 33 26.340 15.780 30.600 1.00 0.00 C ATOM 524 O ARG A 33 27.382 15.940 29.963 1.00 0.00 O ATOM 525 CB ARG A 33 25.738 13.573 31.603 1.00 0.00 C ATOM 526 CG ARG A 33 26.586 12.858 30.548 1.00 0.00 C ATOM 527 CD ARG A 33 26.094 11.419 30.389 1.00 0.00 C ATOM 528 NE ARG A 33 26.357 10.659 31.605 1.00 0.00 N ATOM 529 CZ ARG A 33 25.950 9.399 31.730 1.00 0.00 C ATOM 530 NH1 ARG A 33 26.198 8.739 32.829 1.00 0.00 N1+ ATOM 531 NH2 ARG A 33 25.304 8.823 30.754 1.00 0.00 N ATOM 0 H ARG A 33 24.740 15.104 33.251 1.00 0.00 H new ATOM 0 HA ARG A 33 27.353 14.850 32.243 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.709 12.985 32.520 1.00 0.00 H new ATOM 0 HB3 ARG A 33 24.710 13.669 31.254 1.00 0.00 H new ATOM 0 HG2 ARG A 33 26.520 13.384 29.595 1.00 0.00 H new ATOM 0 HG3 ARG A 33 27.635 12.864 30.844 1.00 0.00 H new ATOM 0 HD2 ARG A 33 25.026 11.414 30.173 1.00 0.00 H new ATOM 0 HD3 ARG A 33 26.593 10.948 29.542 1.00 0.00 H new ATOM 0 HE ARG A 33 26.862 11.101 32.373 1.00 0.00 H new ATOM 0 HH11 ARG A 33 26.704 9.190 33.591 1.00 0.00 H new ATOM 0 HH12 ARG A 33 25.886 7.773 32.925 1.00 0.00 H new ATOM 0 HH21 ARG A 33 25.111 9.339 29.895 1.00 0.00 H new ATOM 0 HH22 ARG A 33 24.992 7.857 30.849 1.00 0.00 H new ATOM 545 N GLU A 34 25.176 16.301 30.225 1.00 0.00 N ATOM 546 CA GLU A 34 25.064 17.106 29.014 1.00 0.00 C ATOM 547 C GLU A 34 25.927 18.358 29.124 1.00 0.00 C ATOM 548 O GLU A 34 26.590 18.754 28.165 1.00 0.00 O ATOM 549 CB GLU A 34 23.602 17.507 28.788 1.00 0.00 C ATOM 550 CG GLU A 34 23.458 18.228 27.440 1.00 0.00 C ATOM 551 CD GLU A 34 23.907 19.683 27.560 1.00 0.00 C ATOM 552 OE1 GLU A 34 23.812 20.229 28.648 1.00 0.00 O ATOM 553 OE2 GLU A 34 24.342 20.231 26.561 1.00 0.00 O1- ATOM 0 H GLU A 34 24.303 16.181 30.738 1.00 0.00 H new ATOM 0 HA GLU A 34 25.412 16.512 28.169 1.00 0.00 H new ATOM 0 HB2 GLU A 34 22.966 16.622 28.806 1.00 0.00 H new ATOM 0 HB3 GLU A 34 23.266 18.157 29.595 1.00 0.00 H new ATOM 0 HG2 GLU A 34 24.054 17.719 26.683 1.00 0.00 H new ATOM 0 HG3 GLU A 34 22.420 18.188 27.109 1.00 0.00 H new ATOM 560 N ALA A 35 25.914 18.980 30.299 1.00 0.00 N ATOM 561 CA ALA A 35 26.699 20.188 30.522 1.00 0.00 C ATOM 562 C ALA A 35 28.186 19.903 30.340 1.00 0.00 C ATOM 563 O ALA A 35 28.919 20.715 29.774 1.00 0.00 O ATOM 564 CB ALA A 35 26.449 20.719 31.936 1.00 0.00 C ATOM 0 H ALA A 35 25.372 18.670 31.106 1.00 0.00 H new ATOM 0 HA ALA A 35 26.393 20.937 29.792 1.00 0.00 H new ATOM 0 HB1 ALA A 35 27.039 21.622 32.095 1.00 0.00 H new ATOM 0 HB2 ALA A 35 25.391 20.951 32.056 1.00 0.00 H new ATOM 0 HB3 ALA A 35 26.739 19.963 32.665 1.00 0.00 H new ATOM 570 N GLU A 36 28.625 18.744 30.822 1.00 0.00 N ATOM 571 CA GLU A 36 30.028 18.364 30.705 1.00 0.00 C ATOM 572 C GLU A 36 30.431 18.261 29.237 1.00 0.00 C ATOM 573 O GLU A 36 31.508 18.708 28.845 1.00 0.00 O ATOM 574 CB GLU A 36 30.264 17.022 31.404 1.00 0.00 C ATOM 575 CG GLU A 36 31.749 16.654 31.335 1.00 0.00 C ATOM 576 CD GLU A 36 31.999 15.353 32.091 1.00 0.00 C ATOM 577 OE1 GLU A 36 31.045 14.806 32.619 1.00 0.00 O ATOM 578 OE2 GLU A 36 33.139 14.925 32.131 1.00 0.00 O1- ATOM 0 H GLU A 36 28.035 18.058 31.293 1.00 0.00 H new ATOM 0 HA GLU A 36 30.638 19.131 31.182 1.00 0.00 H new ATOM 0 HB2 GLU A 36 29.943 17.082 32.444 1.00 0.00 H new ATOM 0 HB3 GLU A 36 29.665 16.244 30.930 1.00 0.00 H new ATOM 0 HG2 GLU A 36 32.057 16.545 30.295 1.00 0.00 H new ATOM 0 HG3 GLU A 36 32.351 17.455 31.764 1.00 0.00 H new ATOM 585 N ARG A 37 29.557 17.666 28.430 1.00 0.00 N ATOM 586 CA ARG A 37 29.832 17.509 27.007 1.00 0.00 C ATOM 587 C ARG A 37 30.007 18.872 26.342 1.00 0.00 C ATOM 588 O ARG A 37 30.922 19.071 25.543 1.00 0.00 O ATOM 589 CB ARG A 37 28.684 16.752 26.334 1.00 0.00 C ATOM 590 CG ARG A 37 28.998 16.560 24.848 1.00 0.00 C ATOM 591 CD ARG A 37 27.935 15.660 24.215 1.00 0.00 C ATOM 592 NE ARG A 37 28.029 14.309 24.756 1.00 0.00 N ATOM 593 CZ ARG A 37 27.159 13.368 24.410 1.00 0.00 C ATOM 594 NH1 ARG A 37 27.265 12.166 24.908 1.00 0.00 N1+ ATOM 595 NH2 ARG A 37 26.198 13.644 23.570 1.00 0.00 N ATOM 0 H ARG A 37 28.660 17.288 28.735 1.00 0.00 H new ATOM 0 HA ARG A 37 30.756 16.942 26.894 1.00 0.00 H new ATOM 0 HB2 ARG A 37 28.542 15.784 26.814 1.00 0.00 H new ATOM 0 HB3 ARG A 37 27.752 17.305 26.451 1.00 0.00 H new ATOM 0 HG2 ARG A 37 29.021 17.525 24.342 1.00 0.00 H new ATOM 0 HG3 ARG A 37 29.985 16.114 24.728 1.00 0.00 H new ATOM 0 HD2 ARG A 37 26.942 16.068 24.407 1.00 0.00 H new ATOM 0 HD3 ARG A 37 28.066 15.636 23.133 1.00 0.00 H new ATOM 0 HE ARG A 37 28.777 14.083 25.412 1.00 0.00 H new ATOM 0 HH11 ARG A 37 28.016 11.950 25.563 1.00 0.00 H new ATOM 0 HH12 ARG A 37 26.596 11.443 24.642 1.00 0.00 H new ATOM 0 HH21 ARG A 37 26.116 14.583 23.180 1.00 0.00 H new ATOM 0 HH22 ARG A 37 25.530 12.921 23.304 1.00 0.00 H new ATOM 609 N LYS A 38 29.125 19.807 26.682 1.00 0.00 N ATOM 610 CA LYS A 38 29.193 21.148 26.112 1.00 0.00 C ATOM 611 C LYS A 38 30.520 21.808 26.471 1.00 0.00 C ATOM 612 O LYS A 38 31.163 22.432 25.627 1.00 0.00 O ATOM 613 CB LYS A 38 28.030 21.995 26.640 1.00 0.00 C ATOM 614 CG LYS A 38 28.075 23.392 26.011 1.00 0.00 C ATOM 615 CD LYS A 38 26.880 24.212 26.506 1.00 0.00 C ATOM 616 CE LYS A 38 26.909 25.598 25.860 1.00 0.00 C ATOM 617 NZ LYS A 38 28.138 26.321 26.294 1.00 0.00 N1+ ATOM 0 H LYS A 38 28.362 19.663 27.343 1.00 0.00 H new ATOM 0 HA LYS A 38 29.121 21.074 25.027 1.00 0.00 H new ATOM 0 HB2 LYS A 38 27.081 21.512 26.406 1.00 0.00 H new ATOM 0 HB3 LYS A 38 28.089 22.073 27.726 1.00 0.00 H new ATOM 0 HG2 LYS A 38 29.007 23.892 26.275 1.00 0.00 H new ATOM 0 HG3 LYS A 38 28.051 23.314 24.924 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.949 23.703 26.258 1.00 0.00 H new ATOM 0 HD3 LYS A 38 26.914 24.304 27.592 1.00 0.00 H new ATOM 0 HE2 LYS A 38 26.893 25.506 24.774 1.00 0.00 H new ATOM 0 HE3 LYS A 38 26.022 26.163 26.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 28.009 27.343 26.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 28.314 26.132 27.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 28.950 25.993 25.733 1.00 0.00 H new ATOM 631 N ALA A 39 30.924 21.666 27.730 1.00 0.00 N ATOM 632 CA ALA A 39 32.177 22.251 28.190 1.00 0.00 C ATOM 633 C ALA A 39 33.357 21.669 27.418 1.00 0.00 C ATOM 634 O ALA A 39 34.294 22.384 27.066 1.00 0.00 O ATOM 635 CB ALA A 39 32.361 21.983 29.686 1.00 0.00 C ATOM 0 H ALA A 39 30.406 21.155 28.444 1.00 0.00 H new ATOM 0 HA ALA A 39 32.139 23.326 28.015 1.00 0.00 H new ATOM 0 HB1 ALA A 39 33.300 22.423 30.022 1.00 0.00 H new ATOM 0 HB2 ALA A 39 31.533 22.427 30.240 1.00 0.00 H new ATOM 0 HB3 ALA A 39 32.381 20.908 29.863 1.00 0.00 H new ATOM 641 N LEU A 40 33.301 20.367 27.161 1.00 0.00 N ATOM 642 CA LEU A 40 34.372 19.697 26.431 1.00 0.00 C ATOM 643 C LEU A 40 34.514 20.293 25.032 1.00 0.00 C ATOM 644 O LEU A 40 35.624 20.556 24.569 1.00 0.00 O ATOM 645 CB LEU A 40 34.073 18.195 26.336 1.00 0.00 C ATOM 646 CG LEU A 40 35.182 17.467 25.558 1.00 0.00 C ATOM 647 CD1 LEU A 40 36.534 17.644 26.269 1.00 0.00 C ATOM 648 CD2 LEU A 40 34.834 15.976 25.481 1.00 0.00 C ATOM 0 H LEU A 40 32.533 19.758 27.444 1.00 0.00 H new ATOM 0 HA LEU A 40 35.310 19.842 26.967 1.00 0.00 H new ATOM 0 HB2 LEU A 40 33.987 17.772 27.337 1.00 0.00 H new ATOM 0 HB3 LEU A 40 33.114 18.041 25.841 1.00 0.00 H new ATOM 0 HG LEU A 40 35.257 17.887 24.555 1.00 0.00 H new ATOM 0 HD11 LEU A 40 37.311 17.124 25.708 1.00 0.00 H new ATOM 0 HD12 LEU A 40 36.778 18.705 26.328 1.00 0.00 H new ATOM 0 HD13 LEU A 40 36.473 17.229 27.275 1.00 0.00 H new ATOM 0 HD21 LEU A 40 35.613 15.448 24.931 1.00 0.00 H new ATOM 0 HD22 LEU A 40 34.760 15.567 26.489 1.00 0.00 H new ATOM 0 HD23 LEU A 40 33.880 15.851 24.968 1.00 0.00 H new ATOM 660 N GLU A 41 33.384 20.502 24.365 1.00 0.00 N ATOM 661 CA GLU A 41 33.397 21.066 23.019 1.00 0.00 C ATOM 662 C GLU A 41 33.978 22.476 23.037 1.00 0.00 C ATOM 663 O GLU A 41 34.731 22.860 22.143 1.00 0.00 O ATOM 664 CB GLU A 41 31.976 21.105 22.454 1.00 0.00 C ATOM 665 CG GLU A 41 31.478 19.677 22.219 1.00 0.00 C ATOM 666 CD GLU A 41 32.251 19.036 21.070 1.00 0.00 C ATOM 667 OE1 GLU A 41 32.867 19.770 20.313 1.00 0.00 O ATOM 668 OE2 GLU A 41 32.216 17.821 20.964 1.00 0.00 O1- ATOM 0 H GLU A 41 32.455 20.292 24.730 1.00 0.00 H new ATOM 0 HA GLU A 41 34.021 20.435 22.386 1.00 0.00 H new ATOM 0 HB2 GLU A 41 31.313 21.623 23.146 1.00 0.00 H new ATOM 0 HB3 GLU A 41 31.961 21.665 21.519 1.00 0.00 H new ATOM 0 HG2 GLU A 41 31.603 19.086 23.126 1.00 0.00 H new ATOM 0 HG3 GLU A 41 30.412 19.688 21.990 1.00 0.00 H new