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+ 161:sc= -0.0482 (180deg=-0.466) 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 31.899 -6.130 45.054 1.00 0.00 N ATOM 166 CA LEU A 12 31.864 -4.698 45.332 1.00 0.00 C ATOM 167 C LEU A 12 31.797 -3.890 44.039 1.00 0.00 C ATOM 168 O LEU A 12 31.088 -2.887 43.964 1.00 0.00 O ATOM 169 CB LEU A 12 33.111 -4.289 46.127 1.00 0.00 C ATOM 170 CG LEU A 12 32.987 -4.774 47.576 1.00 0.00 C ATOM 171 CD1 LEU A 12 32.951 -6.308 47.617 1.00 0.00 C ATOM 172 CD2 LEU A 12 34.191 -4.266 48.377 1.00 0.00 C ATOM 0 HA LEU A 12 30.969 -4.489 45.918 1.00 0.00 H new ATOM 0 HB2 LEU A 12 34.003 -4.715 45.667 1.00 0.00 H new ATOM 0 HB3 LEU A 12 33.228 -3.205 46.106 1.00 0.00 H new ATOM 0 HG LEU A 12 32.064 -4.389 48.009 1.00 0.00 H new ATOM 0 HD11 LEU A 12 32.863 -6.642 48.651 1.00 0.00 H new ATOM 0 HD12 LEU A 12 32.095 -6.667 47.045 1.00 0.00 H new ATOM 0 HD13 LEU A 12 33.869 -6.705 47.184 1.00 0.00 H new ATOM 0 HD21 LEU A 12 34.111 -4.606 49.409 1.00 0.00 H new ATOM 0 HD22 LEU A 12 35.110 -4.653 47.937 1.00 0.00 H new ATOM 0 HD23 LEU A 12 34.209 -3.176 48.355 1.00 0.00 H new ATOM 184 N GLU A 13 32.532 -4.326 43.022 1.00 0.00 N ATOM 185 CA GLU A 13 32.532 -3.618 41.747 1.00 0.00 C ATOM 186 C GLU A 13 31.126 -3.611 41.152 1.00 0.00 C ATOM 187 O GLU A 13 30.670 -2.594 40.627 1.00 0.00 O ATOM 188 CB GLU A 13 33.507 -4.292 40.771 1.00 0.00 C ATOM 189 CG GLU A 13 33.534 -3.531 39.438 1.00 0.00 C ATOM 190 CD GLU A 13 34.046 -2.111 39.652 1.00 0.00 C ATOM 191 OE1 GLU A 13 34.701 -1.882 40.656 1.00 0.00 O ATOM 192 OE2 GLU A 13 33.775 -1.271 38.810 1.00 0.00 O1- ATOM 0 H GLU A 13 33.127 -5.154 43.053 1.00 0.00 H new ATOM 0 HA GLU A 13 32.852 -2.590 41.916 1.00 0.00 H new ATOM 0 HB2 GLU A 13 34.507 -4.317 41.204 1.00 0.00 H new ATOM 0 HB3 GLU A 13 33.207 -5.326 40.602 1.00 0.00 H new ATOM 0 HG2 GLU A 13 34.174 -4.053 38.726 1.00 0.00 H new ATOM 0 HG3 GLU A 13 32.533 -3.503 39.006 1.00 0.00 H new ATOM 199 N ASP A 14 30.443 -4.749 41.235 1.00 0.00 N ATOM 200 CA ASP A 14 29.092 -4.857 40.697 1.00 0.00 C ATOM 201 C ASP A 14 28.151 -3.884 41.401 1.00 0.00 C ATOM 202 O ASP A 14 27.301 -3.261 40.766 1.00 0.00 O ATOM 203 CB ASP A 14 28.575 -6.287 40.870 1.00 0.00 C ATOM 204 CG ASP A 14 29.305 -7.226 39.917 1.00 0.00 C ATOM 205 OD1 ASP A 14 29.968 -6.730 39.019 1.00 0.00 O ATOM 206 OD2 ASP A 14 29.191 -8.427 40.097 1.00 0.00 O1- ATOM 0 H ASP A 14 30.799 -5.602 41.666 1.00 0.00 H new ATOM 0 HA ASP A 14 29.124 -4.607 39.637 1.00 0.00 H new ATOM 0 HB2 ASP A 14 28.723 -6.614 41.899 1.00 0.00 H new ATOM 0 HB3 ASP A 14 27.503 -6.321 40.676 1.00 0.00 H new ATOM 211 N LEU A 15 28.309 -3.756 42.715 1.00 0.00 N ATOM 212 CA LEU A 15 27.467 -2.851 43.489 1.00 0.00 C ATOM 213 C LEU A 15 27.686 -1.409 43.042 1.00 0.00 C ATOM 214 O LEU A 15 26.743 -0.625 42.951 1.00 0.00 O ATOM 215 CB LEU A 15 27.786 -2.977 44.981 1.00 0.00 C ATOM 216 CG LEU A 15 27.332 -4.349 45.506 1.00 0.00 C ATOM 217 CD1 LEU A 15 27.845 -4.532 46.940 1.00 0.00 C ATOM 218 CD2 LEU A 15 25.792 -4.455 45.489 1.00 0.00 C ATOM 0 H LEU A 15 29.006 -4.262 43.262 1.00 0.00 H new ATOM 0 HA LEU A 15 26.425 -3.123 43.320 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.857 -2.853 45.143 1.00 0.00 H new ATOM 0 HB3 LEU A 15 27.286 -2.183 45.536 1.00 0.00 H new ATOM 0 HG LEU A 15 27.739 -5.128 44.862 1.00 0.00 H new ATOM 0 HD11 LEU A 15 27.527 -5.503 47.319 1.00 0.00 H new ATOM 0 HD12 LEU A 15 28.934 -4.479 46.947 1.00 0.00 H new ATOM 0 HD13 LEU A 15 27.440 -3.744 47.575 1.00 0.00 H new ATOM 0 HD21 LEU A 15 25.490 -5.433 45.864 1.00 0.00 H new ATOM 0 HD22 LEU A 15 25.367 -3.677 46.122 1.00 0.00 H new ATOM 0 HD23 LEU A 15 25.430 -4.330 44.468 1.00 0.00 H new ATOM 230 N LYS A 16 28.941 -1.067 42.764 1.00 0.00 N ATOM 231 CA LYS A 16 29.278 0.282 42.327 1.00 0.00 C ATOM 232 C LYS A 16 28.558 0.613 41.023 1.00 0.00 C ATOM 233 O LYS A 16 28.023 1.710 40.860 1.00 0.00 O ATOM 234 CB LYS A 16 30.793 0.401 42.131 1.00 0.00 C ATOM 235 CG LYS A 16 31.156 1.830 41.712 1.00 0.00 C ATOM 236 CD LYS A 16 32.674 1.945 41.558 1.00 0.00 C ATOM 237 CE LYS A 16 33.039 3.369 41.136 1.00 0.00 C ATOM 238 NZ LYS A 16 34.520 3.481 40.996 1.00 0.00 N1+ ATOM 0 H LYS A 16 29.736 -1.702 42.833 1.00 0.00 H new ATOM 0 HA LYS A 16 28.958 0.989 43.092 1.00 0.00 H new ATOM 0 HB2 LYS A 16 31.309 0.142 43.055 1.00 0.00 H new ATOM 0 HB3 LYS A 16 31.126 -0.306 41.371 1.00 0.00 H new ATOM 0 HG2 LYS A 16 30.664 2.081 40.772 1.00 0.00 H new ATOM 0 HG3 LYS A 16 30.800 2.541 42.458 1.00 0.00 H new ATOM 0 HD2 LYS A 16 33.165 1.696 42.499 1.00 0.00 H new ATOM 0 HD3 LYS A 16 33.030 1.232 40.814 1.00 0.00 H new ATOM 0 HE2 LYS A 16 32.554 3.616 40.192 1.00 0.00 H new ATOM 0 HE3 LYS A 16 32.678 4.083 41.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 34.769 4.449 40.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 34.972 3.262 41.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 34.852 2.810 40.275 1.00 0.00 H new ATOM 252 N ASP A 17 28.552 -0.341 40.098 1.00 0.00 N ATOM 253 CA ASP A 17 27.897 -0.138 38.811 1.00 0.00 C ATOM 254 C ASP A 17 26.406 0.116 39.003 1.00 0.00 C ATOM 255 O ASP A 17 25.816 0.954 38.319 1.00 0.00 O ATOM 256 CB ASP A 17 28.096 -1.370 37.925 1.00 0.00 C ATOM 257 CG ASP A 17 29.547 -1.449 37.460 1.00 0.00 C ATOM 258 OD1 ASP A 17 30.253 -0.467 37.616 1.00 0.00 O ATOM 259 OD2 ASP A 17 29.930 -2.491 36.956 1.00 0.00 O1- ATOM 0 H ASP A 17 28.989 -1.255 40.214 1.00 0.00 H new ATOM 0 HA ASP A 17 28.343 0.732 38.330 1.00 0.00 H new ATOM 0 HB2 ASP A 17 27.833 -2.272 38.478 1.00 0.00 H new ATOM 0 HB3 ASP A 17 27.431 -1.319 37.063 1.00 0.00 H new ATOM 264 N ALA A 18 25.801 -0.610 39.935 1.00 0.00 N ATOM 265 CA ALA A 18 24.376 -0.453 40.208 1.00 0.00 C ATOM 266 C ALA A 18 24.070 0.966 40.677 1.00 0.00 C ATOM 267 O ALA A 18 23.057 1.550 40.294 1.00 0.00 O ATOM 268 CB ALA A 18 23.937 -1.453 41.280 1.00 0.00 C ATOM 0 H ALA A 18 26.270 -1.309 40.511 1.00 0.00 H new ATOM 0 HA ALA A 18 23.827 -0.643 39.286 1.00 0.00 H new ATOM 0 HB1 ALA A 18 22.872 -1.330 41.478 1.00 0.00 H new ATOM 0 HB2 ALA A 18 24.126 -2.468 40.930 1.00 0.00 H new ATOM 0 HB3 ALA A 18 24.500 -1.275 42.196 1.00 0.00 H new ATOM 274 N GLU A 19 24.953 1.513 41.508 1.00 0.00 N ATOM 275 CA GLU A 19 24.762 2.863 42.024 1.00 0.00 C ATOM 276 C GLU A 19 24.777 3.881 40.888 1.00 0.00 C ATOM 277 O GLU A 19 23.995 4.832 40.886 1.00 0.00 O ATOM 278 CB GLU A 19 25.870 3.199 43.025 1.00 0.00 C ATOM 279 CG GLU A 19 25.673 2.376 44.300 1.00 0.00 C ATOM 280 CD GLU A 19 26.862 2.568 45.235 1.00 0.00 C ATOM 281 OE1 GLU A 19 27.857 3.116 44.791 1.00 0.00 O ATOM 282 OE2 GLU A 19 26.760 2.164 46.382 1.00 0.00 O1- ATOM 0 H GLU A 19 25.799 1.047 41.835 1.00 0.00 H new ATOM 0 HA GLU A 19 23.793 2.907 42.522 1.00 0.00 H new ATOM 0 HB2 GLU A 19 26.846 2.985 42.589 1.00 0.00 H new ATOM 0 HB3 GLU A 19 25.852 4.263 43.260 1.00 0.00 H new ATOM 0 HG2 GLU A 19 24.754 2.680 44.800 1.00 0.00 H new ATOM 0 HG3 GLU A 19 25.565 1.321 44.048 1.00 0.00 H new ATOM 289 N LEU A 20 25.669 3.676 39.925 1.00 0.00 N ATOM 290 CA LEU A 20 25.773 4.583 38.787 1.00 0.00 C ATOM 291 C LEU A 20 24.479 4.577 37.979 1.00 0.00 C ATOM 292 O LEU A 20 24.030 5.617 37.501 1.00 0.00 O ATOM 293 CB LEU A 20 26.940 4.167 37.888 1.00 0.00 C ATOM 294 CG LEU A 20 28.277 4.412 38.603 1.00 0.00 C ATOM 295 CD1 LEU A 20 29.409 3.793 37.775 1.00 0.00 C ATOM 296 CD2 LEU A 20 28.531 5.927 38.777 1.00 0.00 C ATOM 0 H LEU A 20 26.326 2.896 39.909 1.00 0.00 H new ATOM 0 HA LEU A 20 25.949 5.590 39.165 1.00 0.00 H new ATOM 0 HB2 LEU A 20 26.848 3.113 37.625 1.00 0.00 H new ATOM 0 HB3 LEU A 20 26.909 4.732 36.956 1.00 0.00 H new ATOM 0 HG LEU A 20 28.241 3.951 39.590 1.00 0.00 H new ATOM 0 HD11 LEU A 20 30.362 3.963 38.277 1.00 0.00 H new ATOM 0 HD12 LEU A 20 29.240 2.721 37.671 1.00 0.00 H new ATOM 0 HD13 LEU A 20 29.432 4.254 36.788 1.00 0.00 H new ATOM 0 HD21 LEU A 20 29.483 6.080 39.286 1.00 0.00 H new ATOM 0 HD22 LEU A 20 28.561 6.406 37.798 1.00 0.00 H new ATOM 0 HD23 LEU A 20 27.728 6.365 39.370 1.00 0.00 H new ATOM 308 N LYS A 21 23.887 3.396 37.831 1.00 0.00 N ATOM 309 CA LYS A 21 22.647 3.264 37.077 1.00 0.00 C ATOM 310 C LYS A 21 21.544 4.107 37.712 1.00 0.00 C ATOM 311 O LYS A 21 20.794 4.792 37.015 1.00 0.00 O ATOM 312 CB LYS A 21 22.219 1.794 37.034 1.00 0.00 C ATOM 313 CG LYS A 21 20.935 1.646 36.209 1.00 0.00 C ATOM 314 CD LYS A 21 20.548 0.168 36.131 1.00 0.00 C ATOM 315 CE LYS A 21 19.236 0.024 35.360 1.00 0.00 C ATOM 316 NZ LYS A 21 19.426 0.509 33.962 1.00 0.00 N1+ ATOM 0 H LYS A 21 24.243 2.523 38.220 1.00 0.00 H new ATOM 0 HA LYS A 21 22.817 3.620 36.061 1.00 0.00 H new ATOM 0 HB2 LYS A 21 23.013 1.188 36.598 1.00 0.00 H new ATOM 0 HB3 LYS A 21 22.055 1.424 38.046 1.00 0.00 H new ATOM 0 HG2 LYS A 21 20.129 2.221 36.665 1.00 0.00 H new ATOM 0 HG3 LYS A 21 21.085 2.047 35.207 1.00 0.00 H new ATOM 0 HD2 LYS A 21 21.337 -0.400 35.637 1.00 0.00 H new ATOM 0 HD3 LYS A 21 20.440 -0.244 37.134 1.00 0.00 H new ATOM 0 HE2 LYS A 21 18.917 -1.018 35.355 1.00 0.00 H new ATOM 0 HE3 LYS A 21 18.448 0.596 35.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 18.670 0.129 33.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 19.392 1.548 33.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 20.349 0.188 33.606 1.00 0.00 H new ATOM 330 N ARG A 22 21.453 4.056 39.036 1.00 0.00 N ATOM 331 CA ARG A 22 20.436 4.820 39.751 1.00 0.00 C ATOM 332 C ARG A 22 20.612 6.313 39.491 1.00 0.00 C ATOM 333 O ARG A 22 19.640 7.029 39.250 1.00 0.00 O ATOM 334 CB ARG A 22 20.535 4.541 41.254 1.00 0.00 C ATOM 335 CG ARG A 22 19.425 5.293 41.995 1.00 0.00 C ATOM 336 CD ARG A 22 19.484 4.950 43.484 1.00 0.00 C ATOM 337 NE ARG A 22 18.426 5.650 44.205 1.00 0.00 N ATOM 338 CZ ARG A 22 18.579 6.910 44.602 1.00 0.00 C ATOM 339 NH1 ARG A 22 17.619 7.514 45.247 1.00 0.00 N1+ ATOM 340 NH2 ARG A 22 19.692 7.543 44.349 1.00 0.00 N ATOM 0 H ARG A 22 22.065 3.499 39.632 1.00 0.00 H new ATOM 0 HA ARG A 22 19.453 4.514 39.392 1.00 0.00 H new ATOM 0 HB2 ARG A 22 20.449 3.471 41.441 1.00 0.00 H new ATOM 0 HB3 ARG A 22 21.510 4.853 41.628 1.00 0.00 H new ATOM 0 HG2 ARG A 22 19.542 6.367 41.853 1.00 0.00 H new ATOM 0 HG3 ARG A 22 18.452 5.021 41.586 1.00 0.00 H new ATOM 0 HD2 ARG A 22 19.377 3.874 43.621 1.00 0.00 H new ATOM 0 HD3 ARG A 22 20.456 5.228 43.890 1.00 0.00 H new ATOM 0 HE ARG A 22 17.553 5.164 44.408 1.00 0.00 H new ATOM 0 HH11 ARG A 22 16.750 7.020 45.447 1.00 0.00 H new ATOM 0 HH12 ARG A 22 17.738 8.480 45.551 1.00 0.00 H new ATOM 0 HH21 ARG A 22 20.444 7.071 43.847 1.00 0.00 H new ATOM 0 HH22 ARG A 22 19.810 8.509 44.653 1.00 0.00 H new ATOM 354 N LEU A 23 21.857 6.773 39.536 1.00 0.00 N ATOM 355 CA LEU A 23 22.150 8.184 39.295 1.00 0.00 C ATOM 356 C LEU A 23 21.813 8.548 37.850 1.00 0.00 C ATOM 357 O LEU A 23 21.305 9.634 37.576 1.00 0.00 O ATOM 358 CB LEU A 23 23.641 8.473 39.590 1.00 0.00 C ATOM 359 CG LEU A 23 23.820 8.962 41.036 1.00 0.00 C ATOM 360 CD1 LEU A 23 23.395 7.871 42.021 1.00 0.00 C ATOM 361 CD2 LEU A 23 25.291 9.312 41.271 1.00 0.00 C ATOM 0 H LEU A 23 22.675 6.197 39.735 1.00 0.00 H new ATOM 0 HA LEU A 23 21.538 8.793 39.960 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.231 7.571 39.430 1.00 0.00 H new ATOM 0 HB3 LEU A 23 24.015 9.226 38.896 1.00 0.00 H new ATOM 0 HG LEU A 23 23.198 9.843 41.194 1.00 0.00 H new ATOM 0 HD11 LEU A 23 23.527 8.231 43.041 1.00 0.00 H new ATOM 0 HD12 LEU A 23 22.347 7.621 41.857 1.00 0.00 H new ATOM 0 HD13 LEU A 23 24.008 6.983 41.867 1.00 0.00 H new ATOM 0 HD21 LEU A 23 25.423 9.660 42.296 1.00 0.00 H new ATOM 0 HD22 LEU A 23 25.906 8.428 41.106 1.00 0.00 H new ATOM 0 HD23 LEU A 23 25.593 10.099 40.579 1.00 0.00 H new ATOM 458 N ASP A 29 20.944 14.180 36.879 1.00 0.00 N ATOM 459 CA ASP A 29 22.212 13.589 36.467 1.00 0.00 C ATOM 460 C ASP A 29 22.411 13.739 34.962 1.00 0.00 C ATOM 461 O ASP A 29 23.500 14.071 34.500 1.00 0.00 O ATOM 462 CB ASP A 29 22.239 12.106 36.838 1.00 0.00 C ATOM 463 CG ASP A 29 23.597 11.506 36.489 1.00 0.00 C ATOM 464 OD1 ASP A 29 24.382 12.195 35.859 1.00 0.00 O ATOM 465 OD2 ASP A 29 23.832 10.367 36.855 1.00 0.00 O1- ATOM 0 HA ASP A 29 23.018 14.110 36.983 1.00 0.00 H new ATOM 0 HB2 ASP A 29 22.042 11.985 37.903 1.00 0.00 H new ATOM 0 HB3 ASP A 29 21.450 11.575 36.306 1.00 0.00 H new ATOM 470 N HIS A 30 21.347 13.491 34.202 1.00 0.00 N ATOM 471 CA HIS A 30 21.416 13.601 32.750 1.00 0.00 C ATOM 472 C HIS A 30 21.795 15.021 32.334 1.00 0.00 C ATOM 473 O HIS A 30 22.660 15.217 31.483 1.00 0.00 O ATOM 474 CB HIS A 30 20.067 13.225 32.131 1.00 0.00 C ATOM 475 CG HIS A 30 20.134 13.394 30.638 1.00 0.00 C ATOM 476 ND1 HIS A 30 20.853 12.530 29.827 1.00 0.00 N ATOM 477 CD2 HIS A 30 19.577 14.323 29.795 1.00 0.00 C ATOM 478 CE1 HIS A 30 20.711 12.952 28.558 1.00 0.00 C ATOM 479 NE2 HIS A 30 19.942 14.042 28.482 1.00 0.00 N ATOM 0 H HIS A 30 20.435 13.215 34.565 1.00 0.00 H new ATOM 0 HA HIS A 30 22.183 12.915 32.390 1.00 0.00 H new ATOM 0 HB2 HIS A 30 19.816 12.194 32.380 1.00 0.00 H new ATOM 0 HB3 HIS A 30 19.278 13.854 32.544 1.00 0.00 H new ATOM 0 HD2 HIS A 30 18.951 15.147 30.104 1.00 0.00 H new ATOM 0 HE1 HIS A 30 21.163 12.469 27.705 1.00 0.00 H new ATOM 0 HE2 HIS A 30 19.679 14.557 27.642 1.00 0.00 H new ATOM 487 N ASP A 31 21.140 16.006 32.941 1.00 0.00 N ATOM 488 CA ASP A 31 21.417 17.402 32.624 1.00 0.00 C ATOM 489 C ASP A 31 22.869 17.745 32.941 1.00 0.00 C ATOM 490 O ASP A 31 23.540 18.425 32.164 1.00 0.00 O ATOM 491 CB ASP A 31 20.489 18.315 33.428 1.00 0.00 C ATOM 492 CG ASP A 31 20.717 19.769 33.034 1.00 0.00 C ATOM 493 OD1 ASP A 31 21.655 20.021 32.294 1.00 0.00 O ATOM 494 OD2 ASP A 31 19.954 20.610 33.477 1.00 0.00 O1- ATOM 0 H ASP A 31 20.420 15.865 33.649 1.00 0.00 H new ATOM 0 HA ASP A 31 21.243 17.554 31.559 1.00 0.00 H new ATOM 0 HB2 ASP A 31 19.450 18.040 33.248 1.00 0.00 H new ATOM 0 HB3 ASP A 31 20.673 18.186 34.495 1.00 0.00 H new ATOM 499 N LYS A 32 23.348 17.272 34.086 1.00 0.00 N ATOM 500 CA LYS A 32 24.722 17.536 34.496 1.00 0.00 C ATOM 501 C LYS A 32 25.706 16.968 33.477 1.00 0.00 C ATOM 502 O LYS A 32 26.675 17.626 33.100 1.00 0.00 O ATOM 503 CB LYS A 32 24.989 16.910 35.867 1.00 0.00 C ATOM 504 CG LYS A 32 26.430 17.209 36.290 1.00 0.00 C ATOM 505 CD LYS A 32 26.642 16.834 37.765 1.00 0.00 C ATOM 506 CE LYS A 32 26.641 15.311 37.931 1.00 0.00 C ATOM 507 NZ LYS A 32 27.031 14.967 39.328 1.00 0.00 N1+ ATOM 0 H LYS A 32 22.809 16.707 34.743 1.00 0.00 H new ATOM 0 HA LYS A 32 24.860 18.616 34.556 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.292 17.309 36.604 1.00 0.00 H new ATOM 0 HB3 LYS A 32 24.826 15.833 35.825 1.00 0.00 H new ATOM 0 HG2 LYS A 32 27.124 16.650 35.662 1.00 0.00 H new ATOM 0 HG3 LYS A 32 26.648 18.267 36.142 1.00 0.00 H new ATOM 0 HD2 LYS A 32 27.587 17.245 38.120 1.00 0.00 H new ATOM 0 HD3 LYS A 32 25.854 17.274 38.376 1.00 0.00 H new ATOM 0 HE2 LYS A 32 25.652 14.910 37.708 1.00 0.00 H new ATOM 0 HE3 LYS A 32 27.336 14.856 37.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 27.031 13.933 39.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 27.983 15.338 39.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 26.351 15.390 39.992 1.00 0.00 H new ATOM 521 N ARG A 33 25.445 15.744 33.029 1.00 0.00 N ATOM 522 CA ARG A 33 26.312 15.102 32.045 1.00 0.00 C ATOM 523 C ARG A 33 26.302 15.879 30.733 1.00 0.00 C ATOM 524 O ARG A 33 27.336 16.032 30.082 1.00 0.00 O ATOM 525 CB ARG A 33 25.864 13.658 31.794 1.00 0.00 C ATOM 526 CG ARG A 33 26.181 12.790 33.017 1.00 0.00 C ATOM 527 CD ARG A 33 25.714 11.356 32.758 1.00 0.00 C ATOM 528 NE ARG A 33 25.995 10.516 33.917 1.00 0.00 N ATOM 529 CZ ARG A 33 27.198 9.979 34.103 1.00 0.00 C ATOM 530 NH1 ARG A 33 27.423 9.231 35.149 1.00 0.00 N1+ ATOM 531 NH2 ARG A 33 28.150 10.198 33.240 1.00 0.00 N ATOM 0 H ARG A 33 24.649 15.181 33.327 1.00 0.00 H new ATOM 0 HA ARG A 33 27.327 15.094 32.443 1.00 0.00 H new ATOM 0 HB2 ARG A 33 24.794 13.631 31.586 1.00 0.00 H new ATOM 0 HB3 ARG A 33 26.369 13.260 30.914 1.00 0.00 H new ATOM 0 HG2 ARG A 33 27.252 12.804 33.219 1.00 0.00 H new ATOM 0 HG3 ARG A 33 25.685 13.192 33.900 1.00 0.00 H new ATOM 0 HD2 ARG A 33 24.645 11.347 32.544 1.00 0.00 H new ATOM 0 HD3 ARG A 33 26.218 10.955 31.879 1.00 0.00 H new ATOM 0 HE ARG A 33 25.256 10.337 34.597 1.00 0.00 H new ATOM 0 HH11 ARG A 33 26.677 9.059 35.823 1.00 0.00 H new ATOM 0 HH12 ARG A 33 28.345 8.819 35.292 1.00 0.00 H new ATOM 0 HH21 ARG A 33 27.973 10.781 32.422 1.00 0.00 H new ATOM 0 HH22 ARG A 33 29.072 9.786 33.383 1.00 0.00 H new ATOM 545 N GLU A 34 25.127 16.368 30.349 1.00 0.00 N ATOM 546 CA GLU A 34 24.993 17.127 29.112 1.00 0.00 C ATOM 547 C GLU A 34 25.848 18.390 29.174 1.00 0.00 C ATOM 548 O GLU A 34 26.518 18.747 28.204 1.00 0.00 O ATOM 549 CB GLU A 34 23.522 17.499 28.890 1.00 0.00 C ATOM 550 CG GLU A 34 23.357 18.269 27.572 1.00 0.00 C ATOM 551 CD GLU A 34 23.765 17.390 26.395 1.00 0.00 C ATOM 552 OE1 GLU A 34 23.773 16.181 26.557 1.00 0.00 O ATOM 553 OE2 GLU A 34 24.065 17.939 25.348 1.00 0.00 O1- ATOM 0 H GLU A 34 24.260 16.253 30.873 1.00 0.00 H new ATOM 0 HA GLU A 34 25.336 16.513 28.280 1.00 0.00 H new ATOM 0 HB2 GLU A 34 22.911 16.596 28.870 1.00 0.00 H new ATOM 0 HB3 GLU A 34 23.165 18.107 29.721 1.00 0.00 H new ATOM 0 HG2 GLU A 34 22.321 18.588 27.456 1.00 0.00 H new ATOM 0 HG3 GLU A 34 23.968 19.171 27.590 1.00 0.00 H new ATOM 560 N ALA A 35 25.820 19.060 30.322 1.00 0.00 N ATOM 561 CA ALA A 35 26.597 20.282 30.503 1.00 0.00 C ATOM 562 C ALA A 35 28.089 19.997 30.347 1.00 0.00 C ATOM 563 O ALA A 35 28.827 20.793 29.765 1.00 0.00 O ATOM 564 CB ALA A 35 26.330 20.871 31.888 1.00 0.00 C ATOM 0 H ALA A 35 25.272 18.780 31.136 1.00 0.00 H new ATOM 0 HA ALA A 35 26.294 20.999 29.740 1.00 0.00 H new ATOM 0 HB1 ALA A 35 26.914 21.783 32.014 1.00 0.00 H new ATOM 0 HB2 ALA A 35 25.269 21.103 31.987 1.00 0.00 H new ATOM 0 HB3 ALA A 35 26.616 20.148 32.652 1.00 0.00 H new ATOM 570 N GLU A 36 28.522 18.857 30.874 1.00 0.00 N ATOM 571 CA GLU A 36 29.927 18.473 30.795 1.00 0.00 C ATOM 572 C GLU A 36 30.360 18.325 29.338 1.00 0.00 C ATOM 573 O GLU A 36 31.462 18.729 28.966 1.00 0.00 O ATOM 574 CB GLU A 36 30.147 17.152 31.537 1.00 0.00 C ATOM 575 CG GLU A 36 31.633 16.783 31.511 1.00 0.00 C ATOM 576 CD GLU A 36 31.866 15.507 32.312 1.00 0.00 C ATOM 577 OE1 GLU A 36 30.901 14.975 32.836 1.00 0.00 O ATOM 578 OE2 GLU A 36 33.006 15.079 32.388 1.00 0.00 O1- ATOM 0 H GLU A 36 27.925 18.186 31.358 1.00 0.00 H new ATOM 0 HA GLU A 36 30.528 19.254 31.261 1.00 0.00 H new ATOM 0 HB2 GLU A 36 29.803 17.242 32.567 1.00 0.00 H new ATOM 0 HB3 GLU A 36 29.558 16.361 31.072 1.00 0.00 H new ATOM 0 HG2 GLU A 36 31.963 16.642 30.482 1.00 0.00 H new ATOM 0 HG3 GLU A 36 32.226 17.597 31.927 1.00 0.00 H new ATOM 585 N ARG A 37 29.491 17.740 28.522 1.00 0.00 N ATOM 586 CA ARG A 37 29.800 17.541 27.111 1.00 0.00 C ATOM 587 C ARG A 37 30.016 18.879 26.410 1.00 0.00 C ATOM 588 O ARG A 37 30.907 19.012 25.572 1.00 0.00 O ATOM 589 CB ARG A 37 28.661 16.784 26.427 1.00 0.00 C ATOM 590 CG ARG A 37 28.633 15.338 26.930 1.00 0.00 C ATOM 591 CD ARG A 37 27.480 14.587 26.262 1.00 0.00 C ATOM 592 NE ARG A 37 27.442 13.205 26.726 1.00 0.00 N ATOM 593 CZ ARG A 37 26.525 12.355 26.279 1.00 0.00 C ATOM 594 NH1 ARG A 37 26.511 11.123 26.709 1.00 0.00 N1+ ATOM 595 NH2 ARG A 37 25.639 12.752 25.407 1.00 0.00 N ATOM 0 H ARG A 37 28.574 17.398 28.810 1.00 0.00 H new ATOM 0 HA ARG A 37 30.718 16.957 27.042 1.00 0.00 H new ATOM 0 HB2 ARG A 37 27.709 17.271 26.637 1.00 0.00 H new ATOM 0 HB3 ARG A 37 28.797 16.801 25.346 1.00 0.00 H new ATOM 0 HG2 ARG A 37 29.579 14.846 26.706 1.00 0.00 H new ATOM 0 HG3 ARG A 37 28.513 15.321 28.013 1.00 0.00 H new ATOM 0 HD2 ARG A 37 26.535 15.080 26.489 1.00 0.00 H new ATOM 0 HD3 ARG A 37 27.600 14.611 25.179 1.00 0.00 H new ATOM 0 HE ARG A 37 28.132 12.886 27.406 1.00 0.00 H new ATOM 0 HH11 ARG A 37 27.205 10.812 27.389 1.00 0.00 H new ATOM 0 HH12 ARG A 37 25.806 10.471 26.365 1.00 0.00 H new ATOM 0 HH21 ARG A 37 25.651 13.714 25.069 1.00 0.00 H new ATOM 0 HH22 ARG A 37 24.934 12.100 25.063 1.00 0.00 H new ATOM 609 N LYS A 38 29.199 19.868 26.758 1.00 0.00 N ATOM 610 CA LYS A 38 29.320 21.190 26.152 1.00 0.00 C ATOM 611 C LYS A 38 30.680 21.804 26.471 1.00 0.00 C ATOM 612 O LYS A 38 31.300 22.439 25.618 1.00 0.00 O ATOM 613 CB LYS A 38 28.209 22.109 26.665 1.00 0.00 C ATOM 614 CG LYS A 38 26.865 21.654 26.096 1.00 0.00 C ATOM 615 CD LYS A 38 25.756 22.575 26.609 1.00 0.00 C ATOM 616 CE LYS A 38 24.412 22.131 26.028 1.00 0.00 C ATOM 617 NZ LYS A 38 23.332 23.024 26.536 1.00 0.00 N1+ ATOM 0 H LYS A 38 28.454 19.782 27.449 1.00 0.00 H new ATOM 0 HA LYS A 38 29.227 21.081 25.071 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.180 22.088 27.754 1.00 0.00 H new ATOM 0 HB3 LYS A 38 28.410 23.139 26.371 1.00 0.00 H new ATOM 0 HG2 LYS A 38 26.894 21.674 25.007 1.00 0.00 H new ATOM 0 HG3 LYS A 38 26.663 20.624 26.391 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.720 22.547 27.698 1.00 0.00 H new ATOM 0 HD3 LYS A 38 25.964 23.606 26.324 1.00 0.00 H new ATOM 0 HE2 LYS A 38 24.445 22.166 24.939 1.00 0.00 H new ATOM 0 HE3 LYS A 38 24.206 21.098 26.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 22.418 22.723 26.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 23.296 22.969 27.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 23.527 24.004 26.248 1.00 0.00 H new ATOM 631 N ALA A 39 31.137 21.609 27.704 1.00 0.00 N ATOM 632 CA ALA A 39 32.426 22.148 28.124 1.00 0.00 C ATOM 633 C ALA A 39 33.551 21.558 27.282 1.00 0.00 C ATOM 634 O ALA A 39 34.491 22.258 26.904 1.00 0.00 O ATOM 635 CB ALA A 39 32.669 21.830 29.601 1.00 0.00 C ATOM 0 H ALA A 39 30.639 21.086 28.425 1.00 0.00 H new ATOM 0 HA ALA A 39 32.411 23.229 27.984 1.00 0.00 H new ATOM 0 HB1 ALA A 39 33.633 22.236 29.907 1.00 0.00 H new ATOM 0 HB2 ALA A 39 31.879 22.278 30.204 1.00 0.00 H new ATOM 0 HB3 ALA A 39 32.668 20.750 29.746 1.00 0.00 H new ATOM 641 N LEU A 40 33.449 20.266 26.992 1.00 0.00 N ATOM 642 CA LEU A 40 34.463 19.586 26.195 1.00 0.00 C ATOM 643 C LEU A 40 34.551 20.208 24.803 1.00 0.00 C ATOM 644 O LEU A 40 35.644 20.436 24.284 1.00 0.00 O ATOM 645 CB LEU A 40 34.120 18.094 26.085 1.00 0.00 C ATOM 646 CG LEU A 40 35.169 17.356 25.238 1.00 0.00 C ATOM 647 CD1 LEU A 40 36.559 17.481 25.884 1.00 0.00 C ATOM 648 CD2 LEU A 40 34.778 15.876 25.147 1.00 0.00 C ATOM 0 H LEU A 40 32.678 19.671 27.295 1.00 0.00 H new ATOM 0 HA LEU A 40 35.430 19.697 26.685 1.00 0.00 H new ATOM 0 HB2 LEU A 40 34.073 17.652 27.080 1.00 0.00 H new ATOM 0 HB3 LEU A 40 33.134 17.975 25.636 1.00 0.00 H new ATOM 0 HG LEU A 40 35.206 17.797 24.242 1.00 0.00 H new ATOM 0 HD11 LEU A 40 37.292 16.954 25.274 1.00 0.00 H new ATOM 0 HD12 LEU A 40 36.834 18.533 25.954 1.00 0.00 H new ATOM 0 HD13 LEU A 40 36.537 17.045 26.883 1.00 0.00 H new ATOM 0 HD21 LEU A 40 35.515 15.341 24.548 1.00 0.00 H new ATOM 0 HD22 LEU A 40 34.743 15.447 26.148 1.00 0.00 H new ATOM 0 HD23 LEU A 40 33.797 15.787 24.680 1.00 0.00 H new ATOM 660 N GLU A 41 33.395 20.471 24.205 1.00 0.00 N ATOM 661 CA GLU A 41 33.355 21.062 22.872 1.00 0.00 C ATOM 662 C GLU A 41 33.761 22.543 22.931 1.00 0.00 C ATOM 663 O GLU A 41 33.790 23.130 24.013 1.00 0.00 O ATOM 664 CB GLU A 41 31.946 20.935 22.288 1.00 0.00 C ATOM 665 CG GLU A 41 31.634 19.461 22.019 1.00 0.00 C ATOM 666 CD GLU A 41 30.197 19.312 21.530 1.00 0.00 C ATOM 667 OE1 GLU A 41 29.473 20.291 21.578 1.00 0.00 O ATOM 668 OE2 GLU A 41 29.845 18.222 21.114 1.00 0.00 O1- ATOM 0 H GLU A 41 32.480 20.287 24.617 1.00 0.00 H new ATOM 0 HA GLU A 41 34.059 20.529 22.233 1.00 0.00 H new ATOM 0 HB2 GLU A 41 31.215 21.351 22.981 1.00 0.00 H new ATOM 0 HB3 GLU A 41 31.871 21.508 21.364 1.00 0.00 H new ATOM 0 HG2 GLU A 41 32.323 19.065 21.273 1.00 0.00 H new ATOM 0 HG3 GLU A 41 31.779 18.878 22.929 1.00 0.00 H new