USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=3 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+ -135:sc= -0.146 (180deg=-1.14) USER MOD Single : A 30 HIS : no HD1:sc= -0.0233 X(o=-0.023,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -161:sc= -0.0574 (180deg=-0.485) USER MOD Single : A 38 LYS NZ :NH3+ 130:sc= -1.33 (180deg=-1.78) USER MOD ----------------------------------------------------------------- ATOM 165 N LEU A 12 18.881 -8.492 26.250 1.00 0.00 N ATOM 166 CA LEU A 12 19.022 -7.137 25.728 1.00 0.00 C ATOM 167 C LEU A 12 17.769 -6.317 26.023 1.00 0.00 C ATOM 168 O LEU A 12 17.855 -5.140 26.370 1.00 0.00 O ATOM 169 CB LEU A 12 19.258 -7.180 24.216 1.00 0.00 C ATOM 170 CG LEU A 12 20.641 -7.773 23.911 1.00 0.00 C ATOM 171 CD1 LEU A 12 20.759 -8.015 22.403 1.00 0.00 C ATOM 172 CD2 LEU A 12 21.759 -6.812 24.372 1.00 0.00 C ATOM 0 HA LEU A 12 19.876 -6.668 26.216 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.484 -7.779 23.737 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.186 -6.175 23.801 1.00 0.00 H new ATOM 0 HG LEU A 12 20.752 -8.714 24.450 1.00 0.00 H new ATOM 0 HD11 LEU A 12 21.739 -8.436 22.178 1.00 0.00 H new ATOM 0 HD12 LEU A 12 19.983 -8.711 22.084 1.00 0.00 H new ATOM 0 HD13 LEU A 12 20.640 -7.070 21.872 1.00 0.00 H new ATOM 0 HD21 LEU A 12 22.731 -7.250 24.147 1.00 0.00 H new ATOM 0 HD22 LEU A 12 21.660 -5.861 23.849 1.00 0.00 H new ATOM 0 HD23 LEU A 12 21.676 -6.646 25.446 1.00 0.00 H new ATOM 184 N GLU A 13 16.607 -6.947 25.889 1.00 0.00 N ATOM 185 CA GLU A 13 15.346 -6.259 26.151 1.00 0.00 C ATOM 186 C GLU A 13 15.258 -5.840 27.615 1.00 0.00 C ATOM 187 O GLU A 13 14.780 -4.751 27.933 1.00 0.00 O ATOM 188 CB GLU A 13 14.159 -7.162 25.801 1.00 0.00 C ATOM 189 CG GLU A 13 14.043 -7.308 24.279 1.00 0.00 C ATOM 190 CD GLU A 13 12.992 -8.359 23.937 1.00 0.00 C ATOM 191 OE1 GLU A 13 12.597 -9.087 24.832 1.00 0.00 O ATOM 192 OE2 GLU A 13 12.599 -8.420 22.784 1.00 0.00 O1- ATOM 0 H GLU A 13 16.511 -7.922 25.604 1.00 0.00 H new ATOM 0 HA GLU A 13 15.311 -5.367 25.525 1.00 0.00 H new ATOM 0 HB2 GLU A 13 14.289 -8.142 26.260 1.00 0.00 H new ATOM 0 HB3 GLU A 13 13.239 -6.740 26.205 1.00 0.00 H new ATOM 0 HG2 GLU A 13 13.772 -6.351 23.833 1.00 0.00 H new ATOM 0 HG3 GLU A 13 15.007 -7.594 23.858 1.00 0.00 H new ATOM 199 N ASP A 14 15.723 -6.713 28.503 1.00 0.00 N ATOM 200 CA ASP A 14 15.692 -6.426 29.933 1.00 0.00 C ATOM 201 C ASP A 14 16.532 -5.194 30.255 1.00 0.00 C ATOM 202 O ASP A 14 16.124 -4.341 31.043 1.00 0.00 O ATOM 203 CB ASP A 14 16.223 -7.626 30.717 1.00 0.00 C ATOM 204 CG ASP A 14 16.108 -7.363 32.214 1.00 0.00 C ATOM 205 OD1 ASP A 14 15.780 -6.244 32.576 1.00 0.00 O ATOM 206 OD2 ASP A 14 16.346 -8.284 32.978 1.00 0.00 O1- ATOM 0 H ASP A 14 16.123 -7.619 28.260 1.00 0.00 H new ATOM 0 HA ASP A 14 14.659 -6.230 30.221 1.00 0.00 H new ATOM 0 HB2 ASP A 14 15.660 -8.521 30.452 1.00 0.00 H new ATOM 0 HB3 ASP A 14 17.263 -7.813 30.451 1.00 0.00 H new ATOM 211 N LEU A 15 17.710 -5.110 29.644 1.00 0.00 N ATOM 212 CA LEU A 15 18.603 -3.981 29.878 1.00 0.00 C ATOM 213 C LEU A 15 17.955 -2.677 29.419 1.00 0.00 C ATOM 214 O LEU A 15 18.082 -1.645 30.079 1.00 0.00 O ATOM 215 CB LEU A 15 19.918 -4.188 29.119 1.00 0.00 C ATOM 216 CG LEU A 15 20.713 -5.347 29.740 1.00 0.00 C ATOM 217 CD1 LEU A 15 21.903 -5.679 28.833 1.00 0.00 C ATOM 218 CD2 LEU A 15 21.223 -4.964 31.147 1.00 0.00 C ATOM 0 H LEU A 15 18.066 -5.805 28.988 1.00 0.00 H new ATOM 0 HA LEU A 15 18.803 -3.919 30.948 1.00 0.00 H new ATOM 0 HB2 LEU A 15 19.711 -4.400 28.070 1.00 0.00 H new ATOM 0 HB3 LEU A 15 20.511 -3.274 29.148 1.00 0.00 H new ATOM 0 HG LEU A 15 20.061 -6.216 29.834 1.00 0.00 H new ATOM 0 HD11 LEU A 15 22.473 -6.501 29.267 1.00 0.00 H new ATOM 0 HD12 LEU A 15 21.539 -5.970 27.847 1.00 0.00 H new ATOM 0 HD13 LEU A 15 22.544 -4.803 28.739 1.00 0.00 H new ATOM 0 HD21 LEU A 15 21.784 -5.798 31.570 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.871 -4.091 31.074 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.375 -4.733 31.791 1.00 0.00 H new ATOM 230 N LYS A 16 17.262 -2.730 28.286 1.00 0.00 N ATOM 231 CA LYS A 16 16.600 -1.543 27.753 1.00 0.00 C ATOM 232 C LYS A 16 15.534 -1.041 28.721 1.00 0.00 C ATOM 233 O LYS A 16 15.375 0.165 28.913 1.00 0.00 O ATOM 234 CB LYS A 16 15.958 -1.864 26.403 1.00 0.00 C ATOM 235 CG LYS A 16 17.054 -2.082 25.356 1.00 0.00 C ATOM 236 CD LYS A 16 16.413 -2.409 24.006 1.00 0.00 C ATOM 237 CE LYS A 16 17.509 -2.620 22.958 1.00 0.00 C ATOM 238 NZ LYS A 16 16.884 -2.947 21.646 1.00 0.00 N1+ ATOM 0 H LYS A 16 17.144 -3.573 27.724 1.00 0.00 H new ATOM 0 HA LYS A 16 17.349 -0.762 27.621 1.00 0.00 H new ATOM 0 HB2 LYS A 16 15.337 -2.756 26.486 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.304 -1.048 26.096 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.672 -1.188 25.270 1.00 0.00 H new ATOM 0 HG3 LYS A 16 17.710 -2.895 25.665 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.799 -3.305 24.091 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.753 -1.598 23.699 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.119 -1.721 22.868 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.173 -3.427 23.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.628 -3.091 20.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.320 -3.816 21.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.268 -2.163 21.350 1.00 0.00 H new ATOM 252 N ASP A 17 14.806 -1.971 29.330 1.00 0.00 N ATOM 253 CA ASP A 17 13.757 -1.607 30.275 1.00 0.00 C ATOM 254 C ASP A 17 14.344 -0.844 31.459 1.00 0.00 C ATOM 255 O ASP A 17 13.783 0.157 31.905 1.00 0.00 O ATOM 256 CB ASP A 17 13.047 -2.865 30.778 1.00 0.00 C ATOM 257 CG ASP A 17 11.896 -2.481 31.701 1.00 0.00 C ATOM 258 OD1 ASP A 17 11.789 -1.310 32.026 1.00 0.00 O ATOM 259 OD2 ASP A 17 11.138 -3.364 32.070 1.00 0.00 O1- ATOM 0 H ASP A 17 14.922 -2.974 29.188 1.00 0.00 H new ATOM 0 HA ASP A 17 13.040 -0.966 29.763 1.00 0.00 H new ATOM 0 HB2 ASP A 17 12.670 -3.442 29.934 1.00 0.00 H new ATOM 0 HB3 ASP A 17 13.753 -3.503 31.310 1.00 0.00 H new ATOM 264 N ALA A 18 15.474 -1.326 31.964 1.00 0.00 N ATOM 265 CA ALA A 18 16.131 -0.683 33.097 1.00 0.00 C ATOM 266 C ALA A 18 16.537 0.745 32.745 1.00 0.00 C ATOM 267 O ALA A 18 16.419 1.654 33.567 1.00 0.00 O ATOM 268 CB ALA A 18 17.370 -1.482 33.504 1.00 0.00 C ATOM 0 H ALA A 18 15.952 -2.154 31.610 1.00 0.00 H new ATOM 0 HA ALA A 18 15.428 -0.652 33.929 1.00 0.00 H new ATOM 0 HB1 ALA A 18 17.855 -0.996 34.350 1.00 0.00 H new ATOM 0 HB2 ALA A 18 17.075 -2.492 33.787 1.00 0.00 H new ATOM 0 HB3 ALA A 18 18.065 -1.528 32.665 1.00 0.00 H new ATOM 274 N GLU A 19 17.020 0.934 31.521 1.00 0.00 N ATOM 275 CA GLU A 19 17.445 2.255 31.074 1.00 0.00 C ATOM 276 C GLU A 19 16.274 3.233 31.100 1.00 0.00 C ATOM 277 O GLU A 19 16.419 4.377 31.528 1.00 0.00 O ATOM 278 CB GLU A 19 18.014 2.165 29.655 1.00 0.00 C ATOM 279 CG GLU A 19 18.520 3.539 29.209 1.00 0.00 C ATOM 280 CD GLU A 19 19.154 3.438 27.827 1.00 0.00 C ATOM 281 OE1 GLU A 19 19.176 2.344 27.286 1.00 0.00 O ATOM 282 OE2 GLU A 19 19.609 4.454 27.328 1.00 0.00 O1- ATOM 0 H GLU A 19 17.126 0.195 30.826 1.00 0.00 H new ATOM 0 HA GLU A 19 18.217 2.619 31.751 1.00 0.00 H new ATOM 0 HB2 GLU A 19 18.828 1.441 29.625 1.00 0.00 H new ATOM 0 HB3 GLU A 19 17.246 1.810 28.968 1.00 0.00 H new ATOM 0 HG2 GLU A 19 17.694 4.250 29.188 1.00 0.00 H new ATOM 0 HG3 GLU A 19 19.249 3.917 29.926 1.00 0.00 H new ATOM 289 N LEU A 20 15.113 2.773 30.645 1.00 0.00 N ATOM 290 CA LEU A 20 13.923 3.619 30.630 1.00 0.00 C ATOM 291 C LEU A 20 13.496 3.945 32.062 1.00 0.00 C ATOM 292 O LEU A 20 13.085 5.069 32.356 1.00 0.00 O ATOM 293 CB LEU A 20 12.776 2.911 29.872 1.00 0.00 C ATOM 294 CG LEU A 20 12.766 3.331 28.392 1.00 0.00 C ATOM 295 CD1 LEU A 20 14.078 2.924 27.716 1.00 0.00 C ATOM 296 CD2 LEU A 20 11.599 2.643 27.680 1.00 0.00 C ATOM 0 H LEU A 20 14.970 1.829 30.285 1.00 0.00 H new ATOM 0 HA LEU A 20 14.156 4.551 30.114 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.895 1.830 29.948 1.00 0.00 H new ATOM 0 HB3 LEU A 20 11.820 3.160 30.333 1.00 0.00 H new ATOM 0 HG LEU A 20 12.655 4.414 28.332 1.00 0.00 H new ATOM 0 HD11 LEU A 20 14.057 3.227 26.669 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.913 3.412 28.219 1.00 0.00 H new ATOM 0 HD13 LEU A 20 14.199 1.843 27.778 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.588 2.938 26.631 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.716 1.562 27.752 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.661 2.939 28.150 1.00 0.00 H new ATOM 308 N LYS A 21 13.597 2.959 32.946 1.00 0.00 N ATOM 309 CA LYS A 21 13.219 3.156 34.342 1.00 0.00 C ATOM 310 C LYS A 21 14.080 4.248 34.970 1.00 0.00 C ATOM 311 O LYS A 21 13.579 5.114 35.682 1.00 0.00 O ATOM 312 CB LYS A 21 13.391 1.845 35.116 1.00 0.00 C ATOM 313 CG LYS A 21 12.908 2.027 36.564 1.00 0.00 C ATOM 314 CD LYS A 21 13.106 0.730 37.365 1.00 0.00 C ATOM 315 CE LYS A 21 11.989 -0.274 37.051 1.00 0.00 C ATOM 316 NZ LYS A 21 10.670 0.324 37.403 1.00 0.00 N1+ ATOM 0 H LYS A 21 13.934 2.022 32.725 1.00 0.00 H new ATOM 0 HA LYS A 21 12.174 3.463 34.386 1.00 0.00 H new ATOM 0 HB2 LYS A 21 12.825 1.049 34.632 1.00 0.00 H new ATOM 0 HB3 LYS A 21 14.438 1.542 35.108 1.00 0.00 H new ATOM 0 HG2 LYS A 21 13.457 2.841 37.037 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.855 2.308 36.570 1.00 0.00 H new ATOM 0 HD2 LYS A 21 14.075 0.292 37.124 1.00 0.00 H new ATOM 0 HD3 LYS A 21 13.113 0.953 38.432 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.010 -0.539 35.994 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.144 -1.195 37.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 10.098 -0.376 37.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.817 1.160 38.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.173 0.606 36.534 1.00 0.00 H new ATOM 330 N ARG A 22 15.377 4.200 34.698 1.00 0.00 N ATOM 331 CA ARG A 22 16.304 5.189 35.237 1.00 0.00 C ATOM 332 C ARG A 22 15.968 6.588 34.721 1.00 0.00 C ATOM 333 O ARG A 22 16.073 7.574 35.450 1.00 0.00 O ATOM 334 CB ARG A 22 17.738 4.827 34.844 1.00 0.00 C ATOM 335 CG ARG A 22 18.710 5.837 35.458 1.00 0.00 C ATOM 336 CD ARG A 22 20.147 5.387 35.192 1.00 0.00 C ATOM 337 NE ARG A 22 20.418 5.384 33.759 1.00 0.00 N ATOM 338 CZ ARG A 22 21.551 4.884 33.276 1.00 0.00 C ATOM 339 NH1 ARG A 22 21.771 4.892 31.990 1.00 0.00 N1+ ATOM 340 NH2 ARG A 22 22.442 4.383 34.087 1.00 0.00 N ATOM 0 H ARG A 22 15.811 3.489 34.109 1.00 0.00 H new ATOM 0 HA ARG A 22 16.212 5.188 36.323 1.00 0.00 H new ATOM 0 HB2 ARG A 22 17.977 3.821 35.189 1.00 0.00 H new ATOM 0 HB3 ARG A 22 17.838 4.824 33.759 1.00 0.00 H new ATOM 0 HG2 ARG A 22 18.542 6.826 35.031 1.00 0.00 H new ATOM 0 HG3 ARG A 22 18.536 5.920 36.531 1.00 0.00 H new ATOM 0 HD2 ARG A 22 20.844 6.054 35.700 1.00 0.00 H new ATOM 0 HD3 ARG A 22 20.305 4.389 35.601 1.00 0.00 H new ATOM 0 HE ARG A 22 19.727 5.772 33.117 1.00 0.00 H new ATOM 0 HH11 ARG A 22 21.074 5.282 31.356 1.00 0.00 H new ATOM 0 HH12 ARG A 22 22.640 4.508 31.619 1.00 0.00 H new ATOM 0 HH21 ARG A 22 22.269 4.375 35.092 1.00 0.00 H new ATOM 0 HH22 ARG A 22 23.311 3.999 33.716 1.00 0.00 H new ATOM 354 N LEU A 23 15.590 6.662 33.449 1.00 0.00 N ATOM 355 CA LEU A 23 15.266 7.938 32.814 1.00 0.00 C ATOM 356 C LEU A 23 14.108 8.650 33.516 1.00 0.00 C ATOM 357 O LEU A 23 14.132 9.871 33.674 1.00 0.00 O ATOM 358 CB LEU A 23 14.912 7.696 31.340 1.00 0.00 C ATOM 359 CG LEU A 23 14.568 9.018 30.635 1.00 0.00 C ATOM 360 CD1 LEU A 23 15.767 9.980 30.690 1.00 0.00 C ATOM 361 CD2 LEU A 23 14.218 8.720 29.172 1.00 0.00 C ATOM 0 H LEU A 23 15.500 5.852 32.835 1.00 0.00 H new ATOM 0 HA LEU A 23 16.141 8.584 32.890 1.00 0.00 H new ATOM 0 HB2 LEU A 23 15.750 7.217 30.834 1.00 0.00 H new ATOM 0 HB3 LEU A 23 14.066 7.012 31.272 1.00 0.00 H new ATOM 0 HG LEU A 23 13.721 9.486 31.137 1.00 0.00 H new ATOM 0 HD11 LEU A 23 15.509 10.912 30.187 1.00 0.00 H new ATOM 0 HD12 LEU A 23 16.020 10.187 31.730 1.00 0.00 H new ATOM 0 HD13 LEU A 23 16.623 9.524 30.192 1.00 0.00 H new ATOM 0 HD21 LEU A 23 13.972 9.650 28.660 1.00 0.00 H new ATOM 0 HD22 LEU A 23 15.071 8.251 28.682 1.00 0.00 H new ATOM 0 HD23 LEU A 23 13.362 8.047 29.133 1.00 0.00 H new ATOM 458 N ASP A 29 20.897 14.133 37.020 1.00 0.00 N ATOM 459 CA ASP A 29 22.211 13.613 36.660 1.00 0.00 C ATOM 460 C ASP A 29 22.442 13.727 35.156 1.00 0.00 C ATOM 461 O ASP A 29 23.541 14.056 34.711 1.00 0.00 O ATOM 462 CB ASP A 29 22.327 12.148 37.086 1.00 0.00 C ATOM 463 CG ASP A 29 22.424 12.053 38.605 1.00 0.00 C ATOM 464 OD1 ASP A 29 22.647 13.076 39.231 1.00 0.00 O ATOM 465 OD2 ASP A 29 22.272 10.957 39.121 1.00 0.00 O1- ATOM 0 HA ASP A 29 22.967 14.204 37.177 1.00 0.00 H new ATOM 0 HB2 ASP A 29 21.461 11.588 36.733 1.00 0.00 H new ATOM 0 HB3 ASP A 29 23.207 11.696 36.628 1.00 0.00 H new ATOM 470 N HIS A 30 21.400 13.451 34.378 1.00 0.00 N ATOM 471 CA HIS A 30 21.504 13.524 32.925 1.00 0.00 C ATOM 472 C HIS A 30 21.792 14.954 32.478 1.00 0.00 C ATOM 473 O HIS A 30 22.575 15.179 31.555 1.00 0.00 O ATOM 474 CB HIS A 30 20.199 13.044 32.282 1.00 0.00 C ATOM 475 CG HIS A 30 20.051 11.556 32.469 1.00 0.00 C ATOM 476 ND1 HIS A 30 18.922 10.873 32.044 1.00 0.00 N ATOM 477 CD2 HIS A 30 20.870 10.607 33.033 1.00 0.00 C ATOM 478 CE1 HIS A 30 19.088 9.575 32.355 1.00 0.00 C ATOM 479 NE2 HIS A 30 20.260 9.358 32.959 1.00 0.00 N ATOM 0 H HIS A 30 20.481 13.177 34.726 1.00 0.00 H new ATOM 0 HA HIS A 30 22.326 12.882 32.608 1.00 0.00 H new ATOM 0 HB2 HIS A 30 19.351 13.562 32.730 1.00 0.00 H new ATOM 0 HB3 HIS A 30 20.196 13.288 31.220 1.00 0.00 H new ATOM 0 HD2 HIS A 30 21.840 10.801 33.468 1.00 0.00 H new ATOM 0 HE1 HIS A 30 18.363 8.803 32.143 1.00 0.00 H new ATOM 0 HE2 HIS A 30 20.629 8.468 33.294 1.00 0.00 H new ATOM 487 N ASP A 31 21.154 15.915 33.136 1.00 0.00 N ATOM 488 CA ASP A 31 21.349 17.321 32.794 1.00 0.00 C ATOM 489 C ASP A 31 22.806 17.726 32.987 1.00 0.00 C ATOM 490 O ASP A 31 23.384 18.419 32.149 1.00 0.00 O ATOM 491 CB ASP A 31 20.453 18.200 33.669 1.00 0.00 C ATOM 492 CG ASP A 31 20.591 19.660 33.253 1.00 0.00 C ATOM 493 OD1 ASP A 31 21.456 19.946 32.442 1.00 0.00 O ATOM 494 OD2 ASP A 31 19.827 20.471 33.752 1.00 0.00 O1- ATOM 0 H ASP A 31 20.502 15.750 33.903 1.00 0.00 H new ATOM 0 HA ASP A 31 21.083 17.459 31.746 1.00 0.00 H new ATOM 0 HB2 ASP A 31 19.414 17.883 33.575 1.00 0.00 H new ATOM 0 HB3 ASP A 31 20.728 18.084 34.717 1.00 0.00 H new ATOM 499 N LYS A 32 23.396 17.287 34.094 1.00 0.00 N ATOM 500 CA LYS A 32 24.792 17.611 34.381 1.00 0.00 C ATOM 501 C LYS A 32 25.713 17.013 33.321 1.00 0.00 C ATOM 502 O LYS A 32 26.684 17.643 32.904 1.00 0.00 O ATOM 503 CB LYS A 32 25.192 17.087 35.765 1.00 0.00 C ATOM 504 CG LYS A 32 24.506 17.916 36.857 1.00 0.00 C ATOM 505 CD LYS A 32 24.917 17.385 38.232 1.00 0.00 C ATOM 506 CE LYS A 32 24.219 18.198 39.323 1.00 0.00 C ATOM 507 NZ LYS A 32 24.666 19.617 39.248 1.00 0.00 N1+ ATOM 0 H LYS A 32 22.937 16.712 34.801 1.00 0.00 H new ATOM 0 HA LYS A 32 24.895 18.696 34.367 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.910 16.039 35.862 1.00 0.00 H new ATOM 0 HB3 LYS A 32 26.274 17.138 35.884 1.00 0.00 H new ATOM 0 HG2 LYS A 32 24.785 18.965 36.762 1.00 0.00 H new ATOM 0 HG3 LYS A 32 23.423 17.863 36.743 1.00 0.00 H new ATOM 0 HD2 LYS A 32 24.650 16.332 38.321 1.00 0.00 H new ATOM 0 HD3 LYS A 32 25.999 17.451 38.350 1.00 0.00 H new ATOM 0 HE2 LYS A 32 23.138 18.139 39.199 1.00 0.00 H new ATOM 0 HE3 LYS A 32 24.451 17.784 40.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 24.462 20.093 40.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 25.689 19.649 39.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 24.159 20.100 38.479 1.00 0.00 H new ATOM 521 N ARG A 33 25.402 15.795 32.890 1.00 0.00 N ATOM 522 CA ARG A 33 26.212 15.123 31.880 1.00 0.00 C ATOM 523 C ARG A 33 26.226 15.927 30.583 1.00 0.00 C ATOM 524 O ARG A 33 27.271 16.088 29.953 1.00 0.00 O ATOM 525 CB ARG A 33 25.656 13.723 31.611 1.00 0.00 C ATOM 526 CG ARG A 33 26.536 13.007 30.584 1.00 0.00 C ATOM 527 CD ARG A 33 26.063 11.562 30.423 1.00 0.00 C ATOM 528 NE ARG A 33 26.861 10.880 29.410 1.00 0.00 N ATOM 529 CZ ARG A 33 28.057 10.377 29.700 1.00 0.00 C ATOM 530 NH1 ARG A 33 28.751 9.771 28.775 1.00 0.00 N1+ ATOM 531 NH2 ARG A 33 28.537 10.489 30.907 1.00 0.00 N ATOM 0 H ARG A 33 24.602 15.256 33.221 1.00 0.00 H new ATOM 0 HA ARG A 33 27.233 15.042 32.254 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.623 13.150 32.538 1.00 0.00 H new ATOM 0 HB3 ARG A 33 24.633 13.792 31.242 1.00 0.00 H new ATOM 0 HG2 ARG A 33 26.489 13.525 29.626 1.00 0.00 H new ATOM 0 HG3 ARG A 33 27.577 13.026 30.906 1.00 0.00 H new ATOM 0 HD2 ARG A 33 26.145 11.037 31.375 1.00 0.00 H new ATOM 0 HD3 ARG A 33 25.011 11.546 30.139 1.00 0.00 H new ATOM 0 HE ARG A 33 26.495 10.787 28.462 1.00 0.00 H new ATOM 0 HH11 ARG A 33 28.376 9.684 27.831 1.00 0.00 H new ATOM 0 HH12 ARG A 33 29.669 9.385 28.997 1.00 0.00 H new ATOM 0 HH21 ARG A 33 27.995 10.963 31.630 1.00 0.00 H new ATOM 0 HH22 ARG A 33 29.455 10.103 31.129 1.00 0.00 H new ATOM 545 N GLU A 34 25.060 16.428 30.190 1.00 0.00 N ATOM 546 CA GLU A 34 24.949 17.212 28.965 1.00 0.00 C ATOM 547 C GLU A 34 25.813 18.467 29.061 1.00 0.00 C ATOM 548 O GLU A 34 26.491 18.839 28.104 1.00 0.00 O ATOM 549 CB GLU A 34 23.482 17.599 28.730 1.00 0.00 C ATOM 550 CG GLU A 34 23.342 18.396 27.427 1.00 0.00 C ATOM 551 CD GLU A 34 23.763 17.539 26.238 1.00 0.00 C ATOM 552 OE1 GLU A 34 23.759 16.326 26.374 1.00 0.00 O ATOM 553 OE2 GLU A 34 24.082 18.108 25.207 1.00 0.00 O1- ATOM 0 H GLU A 34 24.184 16.307 30.698 1.00 0.00 H new ATOM 0 HA GLU A 34 25.300 16.611 28.126 1.00 0.00 H new ATOM 0 HB2 GLU A 34 22.865 16.701 28.683 1.00 0.00 H new ATOM 0 HB3 GLU A 34 23.117 18.193 29.568 1.00 0.00 H new ATOM 0 HG2 GLU A 34 22.310 18.723 27.301 1.00 0.00 H new ATOM 0 HG3 GLU A 34 23.958 19.294 27.473 1.00 0.00 H new ATOM 560 N ALA A 35 25.783 19.113 30.221 1.00 0.00 N ATOM 561 CA ALA A 35 26.567 20.325 30.431 1.00 0.00 C ATOM 562 C ALA A 35 28.057 20.034 30.275 1.00 0.00 C ATOM 563 O ALA A 35 28.800 20.837 29.711 1.00 0.00 O ATOM 564 CB ALA A 35 26.299 20.884 31.830 1.00 0.00 C ATOM 0 H ALA A 35 25.228 18.821 31.026 1.00 0.00 H new ATOM 0 HA ALA A 35 26.272 21.060 29.683 1.00 0.00 H new ATOM 0 HB1 ALA A 35 26.888 21.789 31.979 1.00 0.00 H new ATOM 0 HB2 ALA A 35 25.240 21.120 31.931 1.00 0.00 H new ATOM 0 HB3 ALA A 35 26.578 20.142 32.578 1.00 0.00 H new ATOM 570 N GLU A 36 28.484 18.883 30.780 1.00 0.00 N ATOM 571 CA GLU A 36 29.887 18.492 30.696 1.00 0.00 C ATOM 572 C GLU A 36 30.322 18.346 29.240 1.00 0.00 C ATOM 573 O GLU A 36 31.440 18.712 28.878 1.00 0.00 O ATOM 574 CB GLU A 36 30.105 17.168 31.430 1.00 0.00 C ATOM 575 CG GLU A 36 29.962 17.389 32.936 1.00 0.00 C ATOM 576 CD GLU A 36 30.007 16.051 33.666 1.00 0.00 C ATOM 577 OE1 GLU A 36 29.923 15.032 33.000 1.00 0.00 O ATOM 578 OE2 GLU A 36 30.125 16.064 34.880 1.00 0.00 O1- ATOM 0 H GLU A 36 27.883 18.206 31.250 1.00 0.00 H new ATOM 0 HA GLU A 36 30.488 19.272 31.164 1.00 0.00 H new ATOM 0 HB2 GLU A 36 29.380 16.428 31.090 1.00 0.00 H new ATOM 0 HB3 GLU A 36 31.095 16.773 31.202 1.00 0.00 H new ATOM 0 HG2 GLU A 36 30.763 18.035 33.295 1.00 0.00 H new ATOM 0 HG3 GLU A 36 29.022 17.898 33.150 1.00 0.00 H new ATOM 585 N ARG A 37 29.437 17.803 28.412 1.00 0.00 N ATOM 586 CA ARG A 37 29.746 17.606 26.999 1.00 0.00 C ATOM 587 C ARG A 37 30.063 18.940 26.328 1.00 0.00 C ATOM 588 O ARG A 37 31.014 19.042 25.552 1.00 0.00 O ATOM 589 CB ARG A 37 28.561 16.941 26.294 1.00 0.00 C ATOM 590 CG ARG A 37 28.913 16.677 24.827 1.00 0.00 C ATOM 591 CD ARG A 37 27.756 15.941 24.149 1.00 0.00 C ATOM 592 NE ARG A 37 28.079 15.670 22.753 1.00 0.00 N ATOM 593 CZ ARG A 37 27.899 16.593 21.812 1.00 0.00 C ATOM 594 NH1 ARG A 37 28.195 16.325 20.570 1.00 0.00 N1+ ATOM 595 NH2 ARG A 37 27.425 17.766 22.132 1.00 0.00 N ATOM 0 H ARG A 37 28.506 17.493 28.691 1.00 0.00 H new ATOM 0 HA ARG A 37 30.621 16.960 26.923 1.00 0.00 H new ATOM 0 HB2 ARG A 37 28.309 16.004 26.791 1.00 0.00 H new ATOM 0 HB3 ARG A 37 27.682 17.582 26.357 1.00 0.00 H new ATOM 0 HG2 ARG A 37 29.109 17.618 24.314 1.00 0.00 H new ATOM 0 HG3 ARG A 37 29.824 16.082 24.762 1.00 0.00 H new ATOM 0 HD2 ARG A 37 27.555 15.006 24.671 1.00 0.00 H new ATOM 0 HD3 ARG A 37 26.848 16.541 24.210 1.00 0.00 H new ATOM 0 HE ARG A 37 28.450 14.756 22.493 1.00 0.00 H new ATOM 0 HH11 ARG A 37 28.564 15.408 20.320 1.00 0.00 H new ATOM 0 HH12 ARG A 37 28.057 17.033 19.849 1.00 0.00 H new ATOM 0 HH21 ARG A 37 27.193 17.975 23.103 1.00 0.00 H new ATOM 0 HH22 ARG A 37 27.287 18.474 21.411 1.00 0.00 H new ATOM 609 N LYS A 38 29.265 19.959 26.629 1.00 0.00 N ATOM 610 CA LYS A 38 29.479 21.278 26.043 1.00 0.00 C ATOM 611 C LYS A 38 30.839 21.836 26.449 1.00 0.00 C ATOM 612 O LYS A 38 31.528 22.459 25.642 1.00 0.00 O ATOM 613 CB LYS A 38 28.375 22.238 26.493 1.00 0.00 C ATOM 614 CG LYS A 38 27.054 21.847 25.829 1.00 0.00 C ATOM 615 CD LYS A 38 25.954 22.815 26.272 1.00 0.00 C ATOM 616 CE LYS A 38 24.652 22.476 25.544 1.00 0.00 C ATOM 617 NZ LYS A 38 24.214 21.103 25.921 1.00 0.00 N1+ ATOM 0 H LYS A 38 28.472 19.899 27.268 1.00 0.00 H new ATOM 0 HA LYS A 38 29.452 21.178 24.958 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.272 22.207 27.578 1.00 0.00 H new ATOM 0 HB3 LYS A 38 28.638 23.262 26.227 1.00 0.00 H new ATOM 0 HG2 LYS A 38 27.159 21.871 24.744 1.00 0.00 H new ATOM 0 HG3 LYS A 38 26.786 20.826 26.101 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.808 22.748 27.350 1.00 0.00 H new ATOM 0 HD3 LYS A 38 26.249 23.841 26.054 1.00 0.00 H new ATOM 0 HE2 LYS A 38 23.879 23.200 25.803 1.00 0.00 H new ATOM 0 HE3 LYS A 38 24.799 22.539 24.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 23.214 21.124 26.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 24.328 20.466 25.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 24.794 20.759 26.713 1.00 0.00 H new ATOM 631 N ALA A 39 31.219 21.612 27.702 1.00 0.00 N ATOM 632 CA ALA A 39 32.500 22.103 28.198 1.00 0.00 C ATOM 633 C ALA A 39 33.652 21.493 27.406 1.00 0.00 C ATOM 634 O ALA A 39 34.620 22.178 27.073 1.00 0.00 O ATOM 635 CB ALA A 39 32.656 21.754 29.679 1.00 0.00 C ATOM 0 H ALA A 39 30.665 21.099 28.387 1.00 0.00 H new ATOM 0 HA ALA A 39 32.523 23.186 28.076 1.00 0.00 H new ATOM 0 HB1 ALA A 39 33.615 22.124 30.041 1.00 0.00 H new ATOM 0 HB2 ALA A 39 31.850 22.217 30.249 1.00 0.00 H new ATOM 0 HB3 ALA A 39 32.614 20.672 29.804 1.00 0.00 H new ATOM 641 N LEU A 40 33.538 20.205 27.099 1.00 0.00 N ATOM 642 CA LEU A 40 34.575 19.518 26.336 1.00 0.00 C ATOM 643 C LEU A 40 34.590 20.032 24.895 1.00 0.00 C ATOM 644 O LEU A 40 35.653 20.203 24.297 1.00 0.00 O ATOM 645 CB LEU A 40 34.330 17.991 26.362 1.00 0.00 C ATOM 646 CG LEU A 40 35.103 17.338 27.520 1.00 0.00 C ATOM 647 CD1 LEU A 40 34.619 17.899 28.858 1.00 0.00 C ATOM 648 CD2 LEU A 40 34.874 15.827 27.493 1.00 0.00 C ATOM 0 H LEU A 40 32.746 19.620 27.364 1.00 0.00 H new ATOM 0 HA LEU A 40 35.545 19.722 26.790 1.00 0.00 H new ATOM 0 HB2 LEU A 40 33.264 17.790 26.470 1.00 0.00 H new ATOM 0 HB3 LEU A 40 34.643 17.551 25.415 1.00 0.00 H new ATOM 0 HG LEU A 40 36.165 17.554 27.406 1.00 0.00 H new ATOM 0 HD11 LEU A 40 35.173 17.430 29.671 1.00 0.00 H new ATOM 0 HD12 LEU A 40 34.783 18.976 28.882 1.00 0.00 H new ATOM 0 HD13 LEU A 40 33.556 17.691 28.976 1.00 0.00 H new ATOM 0 HD21 LEU A 40 35.421 15.361 28.313 1.00 0.00 H new ATOM 0 HD22 LEU A 40 33.810 15.618 27.602 1.00 0.00 H new ATOM 0 HD23 LEU A 40 35.228 15.422 26.545 1.00 0.00 H new ATOM 660 N GLU A 41 33.403 20.274 24.347 1.00 0.00 N ATOM 661 CA GLU A 41 33.290 20.766 22.979 1.00 0.00 C ATOM 662 C GLU A 41 33.968 22.125 22.841 1.00 0.00 C ATOM 663 O GLU A 41 34.661 22.387 21.858 1.00 0.00 O ATOM 664 CB GLU A 41 31.813 20.882 22.590 1.00 0.00 C ATOM 665 CG GLU A 41 31.693 21.337 21.133 1.00 0.00 C ATOM 666 CD GLU A 41 30.226 21.383 20.721 1.00 0.00 C ATOM 667 OE1 GLU A 41 29.388 21.073 21.552 1.00 0.00 O ATOM 668 OE2 GLU A 41 29.961 21.726 19.581 1.00 0.00 O1- ATOM 0 H GLU A 41 32.512 20.139 24.825 1.00 0.00 H new ATOM 0 HA GLU A 41 33.786 20.060 22.313 1.00 0.00 H new ATOM 0 HB2 GLU A 41 31.316 19.921 22.722 1.00 0.00 H new ATOM 0 HB3 GLU A 41 31.310 21.593 23.245 1.00 0.00 H new ATOM 0 HG2 GLU A 41 32.144 22.322 21.012 1.00 0.00 H new ATOM 0 HG3 GLU A 41 32.241 20.654 20.484 1.00 0.00 H new