USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 214 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 16 LYS NZ :NH3+ -161:sc= -0.0577 (180deg=-0.546) USER MOD Single : A 21 LYS NZ :NH3+ -160:sc= -0.0573 (180deg=-0.486) USER MOD Single : A 30 HIS : no HD1:sc= -0.172 X(o=-0.17,f=-0.21) 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 3.207 13.107 55.427 1.00 0.00 N ATOM 166 CA LEU A 12 4.649 13.276 55.564 1.00 0.00 C ATOM 167 C LEU A 12 5.380 12.112 54.900 1.00 0.00 C ATOM 168 O LEU A 12 6.355 12.312 54.177 1.00 0.00 O ATOM 169 CB LEU A 12 5.026 13.353 57.050 1.00 0.00 C ATOM 170 CG LEU A 12 6.546 13.511 57.215 1.00 0.00 C ATOM 171 CD1 LEU A 12 7.025 14.803 56.532 1.00 0.00 C ATOM 172 CD2 LEU A 12 6.878 13.567 58.711 1.00 0.00 C ATOM 0 HA LEU A 12 4.945 14.203 55.073 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.515 14.195 57.517 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.691 12.452 57.563 1.00 0.00 H new ATOM 0 HG LEU A 12 7.051 12.664 56.751 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.103 14.902 56.657 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.785 14.764 55.470 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.527 15.660 56.985 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.954 13.679 58.841 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.367 14.416 59.165 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.549 12.646 59.192 1.00 0.00 H new ATOM 184 N GLU A 13 4.894 10.899 55.144 1.00 0.00 N ATOM 185 CA GLU A 13 5.508 9.711 54.558 1.00 0.00 C ATOM 186 C GLU A 13 5.394 9.747 53.038 1.00 0.00 C ATOM 187 O GLU A 13 6.326 9.369 52.326 1.00 0.00 O ATOM 188 CB GLU A 13 4.840 8.442 55.095 1.00 0.00 C ATOM 189 CG GLU A 13 5.237 8.221 56.559 1.00 0.00 C ATOM 190 CD GLU A 13 4.418 7.080 57.153 1.00 0.00 C ATOM 191 OE1 GLU A 13 3.442 6.692 56.533 1.00 0.00 O ATOM 192 OE2 GLU A 13 4.780 6.610 58.220 1.00 0.00 O1- ATOM 0 H GLU A 13 4.085 10.713 55.737 1.00 0.00 H new ATOM 0 HA GLU A 13 6.562 9.701 54.835 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.757 8.528 55.012 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.138 7.582 54.495 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.300 7.990 56.626 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.073 9.134 57.131 1.00 0.00 H new ATOM 199 N ASP A 14 4.248 10.204 52.545 1.00 0.00 N ATOM 200 CA ASP A 14 4.024 10.284 51.105 1.00 0.00 C ATOM 201 C ASP A 14 5.034 11.228 50.460 1.00 0.00 C ATOM 202 O ASP A 14 5.541 10.960 49.372 1.00 0.00 O ATOM 203 CB ASP A 14 2.607 10.781 50.824 1.00 0.00 C ATOM 204 CG ASP A 14 1.594 9.697 51.177 1.00 0.00 C ATOM 205 OD1 ASP A 14 2.010 8.566 51.372 1.00 0.00 O ATOM 206 OD2 ASP A 14 0.418 10.012 51.247 1.00 0.00 O1- ATOM 0 H ASP A 14 3.465 10.523 53.116 1.00 0.00 H new ATOM 0 HA ASP A 14 4.149 9.288 50.680 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.406 11.681 51.406 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.510 11.053 49.773 1.00 0.00 H new ATOM 211 N LEU A 15 5.321 12.335 51.140 1.00 0.00 N ATOM 212 CA LEU A 15 6.272 13.310 50.622 1.00 0.00 C ATOM 213 C LEU A 15 7.650 12.674 50.465 1.00 0.00 C ATOM 214 O LEU A 15 8.320 12.865 49.450 1.00 0.00 O ATOM 215 CB LEU A 15 6.352 14.510 51.575 1.00 0.00 C ATOM 216 CG LEU A 15 7.361 15.550 51.059 1.00 0.00 C ATOM 217 CD1 LEU A 15 6.933 16.063 49.673 1.00 0.00 C ATOM 218 CD2 LEU A 15 7.414 16.720 52.047 1.00 0.00 C ATOM 0 H LEU A 15 4.912 12.577 52.043 1.00 0.00 H new ATOM 0 HA LEU A 15 5.933 13.650 49.644 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.368 14.969 51.673 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.647 14.172 52.569 1.00 0.00 H new ATOM 0 HG LEU A 15 8.345 15.090 50.972 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.655 16.799 49.318 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.892 15.228 48.973 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.949 16.526 49.744 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.127 17.464 51.692 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.426 17.173 52.128 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.727 16.356 53.026 1.00 0.00 H new ATOM 230 N LYS A 16 8.064 11.917 51.475 1.00 0.00 N ATOM 231 CA LYS A 16 9.363 11.256 51.439 1.00 0.00 C ATOM 232 C LYS A 16 9.425 10.260 50.285 1.00 0.00 C ATOM 233 O LYS A 16 10.449 10.137 49.613 1.00 0.00 O ATOM 234 CB LYS A 16 9.615 10.524 52.759 1.00 0.00 C ATOM 235 CG LYS A 16 9.831 11.549 53.876 1.00 0.00 C ATOM 236 CD LYS A 16 10.081 10.817 55.197 1.00 0.00 C ATOM 237 CE LYS A 16 10.275 11.841 56.317 1.00 0.00 C ATOM 238 NZ LYS A 16 11.484 12.664 56.035 1.00 0.00 N1+ ATOM 0 H LYS A 16 7.523 11.747 52.323 1.00 0.00 H new ATOM 0 HA LYS A 16 10.131 12.015 51.292 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.768 9.882 52.999 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.489 9.879 52.669 1.00 0.00 H new ATOM 0 HG2 LYS A 16 10.679 12.190 53.637 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.958 12.195 53.965 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.240 10.164 55.428 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.963 10.183 55.113 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.396 12.481 56.395 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.384 11.332 57.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.804 13.123 56.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.242 12.053 55.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.252 13.391 55.328 1.00 0.00 H new ATOM 252 N ASP A 17 8.323 9.551 50.062 1.00 0.00 N ATOM 253 CA ASP A 17 8.264 8.568 48.986 1.00 0.00 C ATOM 254 C ASP A 17 8.476 9.242 47.634 1.00 0.00 C ATOM 255 O ASP A 17 9.151 8.702 46.759 1.00 0.00 O ATOM 256 CB ASP A 17 6.909 7.860 48.999 1.00 0.00 C ATOM 257 CG ASP A 17 6.820 6.924 50.200 1.00 0.00 C ATOM 258 OD1 ASP A 17 7.848 6.673 50.807 1.00 0.00 O ATOM 259 OD2 ASP A 17 5.727 6.474 50.497 1.00 0.00 O1- ATOM 0 H ASP A 17 7.465 9.637 50.607 1.00 0.00 H new ATOM 0 HA ASP A 17 9.056 7.836 49.143 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.106 8.596 49.041 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.776 7.295 48.077 1.00 0.00 H new ATOM 264 N ALA A 18 7.892 10.425 47.471 1.00 0.00 N ATOM 265 CA ALA A 18 8.025 11.164 46.220 1.00 0.00 C ATOM 266 C ALA A 18 9.486 11.499 45.949 1.00 0.00 C ATOM 267 O ALA A 18 9.952 11.420 44.812 1.00 0.00 O ATOM 268 CB ALA A 18 7.206 12.455 46.287 1.00 0.00 C ATOM 0 H ALA A 18 7.327 10.889 48.182 1.00 0.00 H new ATOM 0 HA ALA A 18 7.652 10.539 45.409 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.310 13.001 45.349 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.156 12.212 46.450 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.567 13.073 47.109 1.00 0.00 H new ATOM 274 N GLU A 19 10.208 11.872 47.002 1.00 0.00 N ATOM 275 CA GLU A 19 11.618 12.216 46.868 1.00 0.00 C ATOM 276 C GLU A 19 12.419 11.009 46.389 1.00 0.00 C ATOM 277 O GLU A 19 13.325 11.140 45.567 1.00 0.00 O ATOM 278 CB GLU A 19 12.169 12.699 48.209 1.00 0.00 C ATOM 279 CG GLU A 19 11.572 14.066 48.546 1.00 0.00 C ATOM 280 CD GLU A 19 11.976 14.480 49.956 1.00 0.00 C ATOM 281 OE1 GLU A 19 12.484 13.636 50.677 1.00 0.00 O ATOM 282 OE2 GLU A 19 11.770 15.633 50.296 1.00 0.00 O1- ATOM 0 H GLU A 19 9.842 11.943 47.951 1.00 0.00 H new ATOM 0 HA GLU A 19 11.710 13.015 46.132 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.926 11.982 48.993 1.00 0.00 H new ATOM 0 HB3 GLU A 19 13.256 12.767 48.164 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.917 14.809 47.827 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.486 14.027 48.467 1.00 0.00 H new ATOM 289 N LEU A 20 12.079 9.836 46.911 1.00 0.00 N ATOM 290 CA LEU A 20 12.774 8.611 46.532 1.00 0.00 C ATOM 291 C LEU A 20 12.609 8.353 45.036 1.00 0.00 C ATOM 292 O LEU A 20 13.569 8.006 44.347 1.00 0.00 O ATOM 293 CB LEU A 20 12.215 7.428 47.335 1.00 0.00 C ATOM 294 CG LEU A 20 12.922 6.122 46.942 1.00 0.00 C ATOM 295 CD1 LEU A 20 14.431 6.226 47.227 1.00 0.00 C ATOM 296 CD2 LEU A 20 12.325 4.972 47.759 1.00 0.00 C ATOM 0 H LEU A 20 11.332 9.707 47.593 1.00 0.00 H new ATOM 0 HA LEU A 20 13.836 8.723 46.752 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.346 7.612 48.401 1.00 0.00 H new ATOM 0 HB3 LEU A 20 11.144 7.335 47.157 1.00 0.00 H new ATOM 0 HG LEU A 20 12.779 5.939 45.877 1.00 0.00 H new ATOM 0 HD11 LEU A 20 14.920 5.294 46.944 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.855 7.048 46.650 1.00 0.00 H new ATOM 0 HD13 LEU A 20 14.589 6.410 48.290 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.819 4.039 47.489 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.472 5.166 48.821 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.258 4.892 47.549 1.00 0.00 H new ATOM 308 N LYS A 21 11.387 8.524 44.543 1.00 0.00 N ATOM 309 CA LYS A 21 11.108 8.306 43.128 1.00 0.00 C ATOM 310 C LYS A 21 11.941 9.255 42.272 1.00 0.00 C ATOM 311 O LYS A 21 12.515 8.851 41.260 1.00 0.00 O ATOM 312 CB LYS A 21 9.618 8.528 42.854 1.00 0.00 C ATOM 313 CG LYS A 21 9.313 8.258 41.377 1.00 0.00 C ATOM 314 CD LYS A 21 7.813 8.431 41.128 1.00 0.00 C ATOM 315 CE LYS A 21 7.501 8.137 39.660 1.00 0.00 C ATOM 316 NZ LYS A 21 8.193 9.134 38.796 1.00 0.00 N1+ ATOM 0 H LYS A 21 10.580 8.811 45.097 1.00 0.00 H new ATOM 0 HA LYS A 21 11.372 7.280 42.871 1.00 0.00 H new ATOM 0 HB2 LYS A 21 9.021 7.868 43.484 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.341 9.550 43.111 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.879 8.943 40.746 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.623 7.248 41.109 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.247 7.759 41.773 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.507 9.446 41.379 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.826 7.129 39.403 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.425 8.178 39.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.735 9.161 37.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.136 10.074 39.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.191 8.863 38.685 1.00 0.00 H new ATOM 330 N ARG A 22 12.002 10.517 42.684 1.00 0.00 N ATOM 331 CA ARG A 22 12.768 11.514 41.945 1.00 0.00 C ATOM 332 C ARG A 22 14.242 11.126 41.890 1.00 0.00 C ATOM 333 O ARG A 22 14.881 11.223 40.842 1.00 0.00 O ATOM 334 CB ARG A 22 12.622 12.884 42.615 1.00 0.00 C ATOM 335 CG ARG A 22 13.398 13.933 41.813 1.00 0.00 C ATOM 336 CD ARG A 22 13.119 15.323 42.388 1.00 0.00 C ATOM 337 NE ARG A 22 11.726 15.691 42.167 1.00 0.00 N ATOM 338 CZ ARG A 22 11.231 16.828 42.646 1.00 0.00 C ATOM 339 NH1 ARG A 22 9.981 17.136 42.435 1.00 0.00 N1+ ATOM 340 NH2 ARG A 22 11.997 17.637 43.327 1.00 0.00 N ATOM 0 H ARG A 22 11.535 10.872 43.518 1.00 0.00 H new ATOM 0 HA ARG A 22 12.380 11.563 40.927 1.00 0.00 H new ATOM 0 HB2 ARG A 22 11.569 13.161 42.673 1.00 0.00 H new ATOM 0 HB3 ARG A 22 12.998 12.842 43.637 1.00 0.00 H new ATOM 0 HG2 ARG A 22 14.466 13.719 41.852 1.00 0.00 H new ATOM 0 HG3 ARG A 22 13.103 13.896 40.764 1.00 0.00 H new ATOM 0 HD2 ARG A 22 13.340 15.334 43.455 1.00 0.00 H new ATOM 0 HD3 ARG A 22 13.775 16.056 41.919 1.00 0.00 H new ATOM 0 HE ARG A 22 11.121 15.065 41.636 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.383 16.504 41.902 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.602 18.008 42.803 1.00 0.00 H new ATOM 0 HH21 ARG A 22 12.975 17.396 43.491 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.618 18.510 43.695 1.00 0.00 H new ATOM 354 N LEU A 23 14.776 10.686 43.025 1.00 0.00 N ATOM 355 CA LEU A 23 16.177 10.286 43.094 1.00 0.00 C ATOM 356 C LEU A 23 16.438 9.094 42.178 1.00 0.00 C ATOM 357 O LEU A 23 17.473 9.022 41.519 1.00 0.00 O ATOM 358 CB LEU A 23 16.546 9.911 44.534 1.00 0.00 C ATOM 359 CG LEU A 23 16.542 11.163 45.426 1.00 0.00 C ATOM 360 CD1 LEU A 23 16.682 10.731 46.889 1.00 0.00 C ATOM 361 CD2 LEU A 23 17.706 12.103 45.047 1.00 0.00 C ATOM 0 H LEU A 23 14.265 10.598 43.903 1.00 0.00 H new ATOM 0 HA LEU A 23 16.790 11.126 42.768 1.00 0.00 H new ATOM 0 HB2 LEU A 23 15.837 9.178 44.920 1.00 0.00 H new ATOM 0 HB3 LEU A 23 17.531 9.444 44.555 1.00 0.00 H new ATOM 0 HG LEU A 23 15.605 11.701 45.283 1.00 0.00 H new ATOM 0 HD11 LEU A 23 16.680 11.612 47.530 1.00 0.00 H new ATOM 0 HD12 LEU A 23 15.847 10.084 47.159 1.00 0.00 H new ATOM 0 HD13 LEU A 23 17.618 10.189 47.020 1.00 0.00 H new ATOM 0 HD21 LEU A 23 17.687 12.983 45.689 1.00 0.00 H new ATOM 0 HD22 LEU A 23 18.653 11.580 45.177 1.00 0.00 H new ATOM 0 HD23 LEU A 23 17.601 12.411 44.007 1.00 0.00 H new ATOM 458 N ASP A 29 20.848 14.156 36.902 1.00 0.00 N ATOM 459 CA ASP A 29 22.160 13.613 36.559 1.00 0.00 C ATOM 460 C ASP A 29 22.420 13.753 35.062 1.00 0.00 C ATOM 461 O ASP A 29 23.534 14.065 34.642 1.00 0.00 O ATOM 462 CB ASP A 29 22.248 12.141 36.959 1.00 0.00 C ATOM 463 CG ASP A 29 22.309 12.017 38.479 1.00 0.00 C ATOM 464 OD1 ASP A 29 22.534 13.024 39.126 1.00 0.00 O ATOM 465 OD2 ASP A 29 22.131 10.915 38.971 1.00 0.00 O1- ATOM 0 HA ASP A 29 22.916 14.177 37.105 1.00 0.00 H new ATOM 0 HB2 ASP A 29 21.383 11.599 36.576 1.00 0.00 H new ATOM 0 HB3 ASP A 29 23.133 11.686 36.513 1.00 0.00 H new ATOM 470 N HIS A 30 21.384 13.520 34.264 1.00 0.00 N ATOM 471 CA HIS A 30 21.507 13.621 32.816 1.00 0.00 C ATOM 472 C HIS A 30 21.841 15.051 32.403 1.00 0.00 C ATOM 473 O HIS A 30 22.643 15.275 31.497 1.00 0.00 O ATOM 474 CB HIS A 30 20.200 13.189 32.148 1.00 0.00 C ATOM 475 CG HIS A 30 20.033 11.699 32.280 1.00 0.00 C ATOM 476 ND1 HIS A 30 19.563 11.107 33.442 1.00 0.00 N ATOM 477 CD2 HIS A 30 20.272 10.669 31.405 1.00 0.00 C ATOM 478 CE1 HIS A 30 19.532 9.777 33.236 1.00 0.00 C ATOM 479 NE2 HIS A 30 19.955 9.456 32.010 1.00 0.00 N ATOM 0 H HIS A 30 20.454 13.261 34.594 1.00 0.00 H new ATOM 0 HA HIS A 30 22.315 12.964 32.494 1.00 0.00 H new ATOM 0 HB2 HIS A 30 19.357 13.702 32.611 1.00 0.00 H new ATOM 0 HB3 HIS A 30 20.207 13.472 31.095 1.00 0.00 H new ATOM 0 HD2 HIS A 30 20.649 10.782 30.399 1.00 0.00 H new ATOM 0 HE1 HIS A 30 19.205 9.057 33.972 1.00 0.00 H new ATOM 0 HE2 HIS A 30 20.030 8.523 31.605 1.00 0.00 H new ATOM 487 N ASP A 31 21.220 16.014 33.075 1.00 0.00 N ATOM 488 CA ASP A 31 21.457 17.420 32.768 1.00 0.00 C ATOM 489 C ASP A 31 22.923 17.779 32.989 1.00 0.00 C ATOM 490 O ASP A 31 23.532 18.467 32.169 1.00 0.00 O ATOM 491 CB ASP A 31 20.575 18.303 33.654 1.00 0.00 C ATOM 492 CG ASP A 31 20.760 19.770 33.277 1.00 0.00 C ATOM 493 OD1 ASP A 31 21.642 20.049 32.480 1.00 0.00 O ATOM 494 OD2 ASP A 31 20.020 20.591 33.792 1.00 0.00 O1- ATOM 0 H ASP A 31 20.554 15.849 33.830 1.00 0.00 H new ATOM 0 HA ASP A 31 21.208 17.590 31.721 1.00 0.00 H new ATOM 0 HB2 ASP A 31 19.529 18.018 33.539 1.00 0.00 H new ATOM 0 HB3 ASP A 31 20.833 18.153 34.702 1.00 0.00 H new ATOM 499 N LYS A 32 23.486 17.303 34.094 1.00 0.00 N ATOM 500 CA LYS A 32 24.886 17.578 34.402 1.00 0.00 C ATOM 501 C LYS A 32 25.798 16.967 33.344 1.00 0.00 C ATOM 502 O LYS A 32 26.791 17.572 32.940 1.00 0.00 O ATOM 503 CB LYS A 32 25.254 17.023 35.783 1.00 0.00 C ATOM 504 CG LYS A 32 24.581 17.856 36.879 1.00 0.00 C ATOM 505 CD LYS A 32 24.957 17.291 38.252 1.00 0.00 C ATOM 506 CE LYS A 32 24.294 18.128 39.347 1.00 0.00 C ATOM 507 NZ LYS A 32 24.656 17.573 40.682 1.00 0.00 N1+ ATOM 0 H LYS A 32 23.001 16.731 34.785 1.00 0.00 H new ATOM 0 HA LYS A 32 25.023 18.659 34.407 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.940 15.982 35.861 1.00 0.00 H new ATOM 0 HB3 LYS A 32 26.336 17.040 35.914 1.00 0.00 H new ATOM 0 HG2 LYS A 32 24.895 18.897 36.804 1.00 0.00 H new ATOM 0 HG3 LYS A 32 23.499 17.839 36.751 1.00 0.00 H new ATOM 0 HD2 LYS A 32 24.637 16.252 38.330 1.00 0.00 H new ATOM 0 HD3 LYS A 32 26.040 17.301 38.377 1.00 0.00 H new ATOM 0 HE2 LYS A 32 24.618 19.166 39.273 1.00 0.00 H new ATOM 0 HE3 LYS A 32 23.211 18.122 39.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 24.206 18.141 41.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 24.326 16.589 40.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 25.689 17.601 40.801 1.00 0.00 H new ATOM 521 N ARG A 33 25.454 15.763 32.896 1.00 0.00 N ATOM 522 CA ARG A 33 26.250 15.081 31.883 1.00 0.00 C ATOM 523 C ARG A 33 26.287 15.898 30.596 1.00 0.00 C ATOM 524 O ARG A 33 27.340 16.048 29.974 1.00 0.00 O ATOM 525 CB ARG A 33 25.659 13.697 31.598 1.00 0.00 C ATOM 526 CG ARG A 33 26.525 12.972 30.564 1.00 0.00 C ATOM 527 CD ARG A 33 26.024 11.538 30.393 1.00 0.00 C ATOM 528 NE ARG A 33 24.669 11.538 29.855 1.00 0.00 N ATOM 529 CZ ARG A 33 23.966 10.413 29.762 1.00 0.00 C ATOM 530 NH1 ARG A 33 22.755 10.439 29.275 1.00 0.00 N1+ ATOM 531 NH2 ARG A 33 24.487 9.284 30.156 1.00 0.00 N ATOM 0 H ARG A 33 24.636 15.244 33.216 1.00 0.00 H new ATOM 0 HA ARG A 33 27.267 14.969 32.259 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.610 13.115 32.518 1.00 0.00 H new ATOM 0 HB3 ARG A 33 24.638 13.795 31.228 1.00 0.00 H new ATOM 0 HG2 ARG A 33 26.487 13.498 29.610 1.00 0.00 H new ATOM 0 HG3 ARG A 33 27.567 12.969 30.885 1.00 0.00 H new ATOM 0 HD2 ARG A 33 26.688 10.990 29.724 1.00 0.00 H new ATOM 0 HD3 ARG A 33 26.042 11.022 31.353 1.00 0.00 H new ATOM 0 HE ARG A 33 24.253 12.416 29.545 1.00 0.00 H new ATOM 0 HH11 ARG A 33 22.348 11.322 28.966 1.00 0.00 H new ATOM 0 HH12 ARG A 33 22.215 9.576 29.203 1.00 0.00 H new ATOM 0 HH21 ARG A 33 25.434 9.264 30.535 1.00 0.00 H new ATOM 0 HH22 ARG A 33 23.948 8.421 30.085 1.00 0.00 H new ATOM 545 N GLU A 34 25.131 16.423 30.201 1.00 0.00 N ATOM 546 CA GLU A 34 25.043 17.223 28.984 1.00 0.00 C ATOM 547 C GLU A 34 25.923 18.464 29.106 1.00 0.00 C ATOM 548 O GLU A 34 26.620 18.837 28.162 1.00 0.00 O ATOM 549 CB GLU A 34 23.585 17.634 28.740 1.00 0.00 C ATOM 550 CG GLU A 34 23.469 18.449 27.446 1.00 0.00 C ATOM 551 CD GLU A 34 23.889 17.600 26.250 1.00 0.00 C ATOM 552 OE1 GLU A 34 23.867 16.387 26.372 1.00 0.00 O ATOM 553 OE2 GLU A 34 24.228 18.177 25.228 1.00 0.00 O1- ATOM 0 H GLU A 34 24.249 16.310 30.701 1.00 0.00 H new ATOM 0 HA GLU A 34 25.393 16.628 28.141 1.00 0.00 H new ATOM 0 HB2 GLU A 34 22.956 16.746 28.676 1.00 0.00 H new ATOM 0 HB3 GLU A 34 23.221 18.223 29.582 1.00 0.00 H new ATOM 0 HG2 GLU A 34 22.443 18.793 27.315 1.00 0.00 H new ATOM 0 HG3 GLU A 34 24.097 19.337 27.509 1.00 0.00 H new ATOM 560 N ALA A 35 25.886 19.097 30.273 1.00 0.00 N ATOM 561 CA ALA A 35 26.684 20.295 30.506 1.00 0.00 C ATOM 562 C ALA A 35 28.170 19.982 30.367 1.00 0.00 C ATOM 563 O ALA A 35 28.932 20.772 29.809 1.00 0.00 O ATOM 564 CB ALA A 35 26.405 20.847 31.905 1.00 0.00 C ATOM 0 H ALA A 35 25.317 18.804 31.067 1.00 0.00 H new ATOM 0 HA ALA A 35 26.409 21.042 29.761 1.00 0.00 H new ATOM 0 HB1 ALA A 35 27.006 21.742 32.070 1.00 0.00 H new ATOM 0 HB2 ALA A 35 25.348 21.098 31.993 1.00 0.00 H new ATOM 0 HB3 ALA A 35 26.662 20.095 32.651 1.00 0.00 H new ATOM 570 N GLU A 36 28.576 18.825 30.879 1.00 0.00 N ATOM 571 CA GLU A 36 29.974 18.415 30.805 1.00 0.00 C ATOM 572 C GLU A 36 30.407 18.272 29.350 1.00 0.00 C ATOM 573 O GLU A 36 31.502 18.692 28.973 1.00 0.00 O ATOM 574 CB GLU A 36 30.168 17.084 31.537 1.00 0.00 C ATOM 575 CG GLU A 36 31.646 16.688 31.511 1.00 0.00 C ATOM 576 CD GLU A 36 31.854 15.402 32.301 1.00 0.00 C ATOM 577 OE1 GLU A 36 30.878 14.884 32.820 1.00 0.00 O ATOM 578 OE2 GLU A 36 32.986 14.951 32.377 1.00 0.00 O1- ATOM 0 H GLU A 36 27.962 18.158 31.347 1.00 0.00 H new ATOM 0 HA GLU A 36 30.588 19.179 31.282 1.00 0.00 H new ATOM 0 HB2 GLU A 36 29.824 17.172 32.567 1.00 0.00 H new ATOM 0 HB3 GLU A 36 29.566 16.308 31.065 1.00 0.00 H new ATOM 0 HG2 GLU A 36 31.976 16.550 30.481 1.00 0.00 H new ATOM 0 HG3 GLU A 36 32.253 17.488 31.936 1.00 0.00 H new ATOM 585 N ARG A 37 29.542 17.678 28.536 1.00 0.00 N ATOM 586 CA ARG A 37 29.846 17.486 27.122 1.00 0.00 C ATOM 587 C ARG A 37 30.012 18.834 26.428 1.00 0.00 C ATOM 588 O ARG A 37 30.887 19.003 25.579 1.00 0.00 O ATOM 589 CB ARG A 37 28.714 16.702 26.444 1.00 0.00 C ATOM 590 CG ARG A 37 28.641 15.266 26.991 1.00 0.00 C ATOM 591 CD ARG A 37 29.693 14.376 26.316 1.00 0.00 C ATOM 592 NE ARG A 37 29.551 12.997 26.781 1.00 0.00 N ATOM 593 CZ ARG A 37 28.674 12.168 26.223 1.00 0.00 C ATOM 594 NH1 ARG A 37 28.569 10.942 26.656 1.00 0.00 N1+ ATOM 595 NH2 ARG A 37 27.919 12.580 25.241 1.00 0.00 N ATOM 0 H ARG A 37 28.631 17.323 28.827 1.00 0.00 H new ATOM 0 HA ARG A 37 30.777 16.925 27.041 1.00 0.00 H new ATOM 0 HB2 ARG A 37 27.764 17.209 26.611 1.00 0.00 H new ATOM 0 HB3 ARG A 37 28.877 16.678 25.366 1.00 0.00 H new ATOM 0 HG2 ARG A 37 28.801 15.273 28.069 1.00 0.00 H new ATOM 0 HG3 ARG A 37 27.646 14.856 26.819 1.00 0.00 H new ATOM 0 HD2 ARG A 37 29.576 14.418 25.233 1.00 0.00 H new ATOM 0 HD3 ARG A 37 30.693 14.744 26.543 1.00 0.00 H new ATOM 0 HE ARG A 37 30.136 12.665 27.548 1.00 0.00 H new ATOM 0 HH11 ARG A 37 29.160 10.620 27.423 1.00 0.00 H new ATOM 0 HH12 ARG A 37 27.896 10.306 26.228 1.00 0.00 H new ATOM 0 HH21 ARG A 37 28.002 13.538 24.901 1.00 0.00 H new ATOM 0 HH22 ARG A 37 27.246 11.944 24.813 1.00 0.00 H new ATOM 609 N LYS A 38 29.167 19.791 26.797 1.00 0.00 N ATOM 610 CA LYS A 38 29.228 21.122 26.205 1.00 0.00 C ATOM 611 C LYS A 38 30.583 21.763 26.490 1.00 0.00 C ATOM 612 O LYS A 38 31.191 22.371 25.609 1.00 0.00 O ATOM 613 CB LYS A 38 28.105 21.995 26.775 1.00 0.00 C ATOM 614 CG LYS A 38 28.102 23.366 26.080 1.00 0.00 C ATOM 615 CD LYS A 38 27.042 24.283 26.708 1.00 0.00 C ATOM 616 CE LYS A 38 25.635 23.864 26.262 1.00 0.00 C ATOM 617 NZ LYS A 38 24.652 24.890 26.708 1.00 0.00 N1+ ATOM 0 H LYS A 38 28.436 19.671 27.499 1.00 0.00 H new ATOM 0 HA LYS A 38 29.101 21.036 25.126 1.00 0.00 H new ATOM 0 HB2 LYS A 38 27.143 21.503 26.632 1.00 0.00 H new ATOM 0 HB3 LYS A 38 28.242 22.123 27.849 1.00 0.00 H new ATOM 0 HG2 LYS A 38 29.086 23.826 26.165 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.900 23.241 25.016 1.00 0.00 H new ATOM 0 HD2 LYS A 38 27.113 24.240 27.795 1.00 0.00 H new ATOM 0 HD3 LYS A 38 27.229 25.317 26.417 1.00 0.00 H new ATOM 0 HE2 LYS A 38 25.601 23.758 25.178 1.00 0.00 H new ATOM 0 HE3 LYS A 38 25.381 22.892 26.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 23.697 24.609 26.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 24.679 24.970 27.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 24.892 25.809 26.284 1.00 0.00 H new ATOM 631 N ALA A 39 31.049 21.621 27.726 1.00 0.00 N ATOM 632 CA ALA A 39 32.335 22.192 28.117 1.00 0.00 C ATOM 633 C ALA A 39 33.463 21.585 27.288 1.00 0.00 C ATOM 634 O ALA A 39 34.389 22.284 26.877 1.00 0.00 O ATOM 635 CB ALA A 39 32.593 21.930 29.602 1.00 0.00 C ATOM 0 H ALA A 39 30.562 21.120 28.469 1.00 0.00 H new ATOM 0 HA ALA A 39 32.304 23.267 27.938 1.00 0.00 H new ATOM 0 HB1 ALA A 39 33.554 22.359 29.886 1.00 0.00 H new ATOM 0 HB2 ALA A 39 31.802 22.388 30.195 1.00 0.00 H new ATOM 0 HB3 ALA A 39 32.607 20.856 29.785 1.00 0.00 H new ATOM 641 N LEU A 40 33.378 20.281 27.047 1.00 0.00 N ATOM 642 CA LEU A 40 34.398 19.592 26.265 1.00 0.00 C ATOM 643 C LEU A 40 34.464 20.170 24.855 1.00 0.00 C ATOM 644 O LEU A 40 35.548 20.418 24.326 1.00 0.00 O ATOM 645 CB LEU A 40 34.078 18.091 26.204 1.00 0.00 C ATOM 646 CG LEU A 40 35.132 17.344 25.374 1.00 0.00 C ATOM 647 CD1 LEU A 40 36.526 17.514 26.003 1.00 0.00 C ATOM 648 CD2 LEU A 40 34.764 15.856 25.333 1.00 0.00 C ATOM 0 H LEU A 40 32.620 19.684 27.379 1.00 0.00 H new ATOM 0 HA LEU A 40 35.367 19.733 26.744 1.00 0.00 H new ATOM 0 HB2 LEU A 40 34.045 17.680 27.213 1.00 0.00 H new ATOM 0 HB3 LEU A 40 33.091 17.942 25.766 1.00 0.00 H new ATOM 0 HG LEU A 40 35.154 17.753 24.364 1.00 0.00 H new ATOM 0 HD11 LEU A 40 37.263 16.979 25.404 1.00 0.00 H new ATOM 0 HD12 LEU A 40 36.784 18.573 26.035 1.00 0.00 H new ATOM 0 HD13 LEU A 40 36.520 17.111 27.016 1.00 0.00 H new ATOM 0 HD21 LEU A 40 35.505 15.314 24.746 1.00 0.00 H new ATOM 0 HD22 LEU A 40 34.743 15.458 26.348 1.00 0.00 H new ATOM 0 HD23 LEU A 40 33.782 15.737 24.876 1.00 0.00 H new ATOM 660 N GLU A 41 33.300 20.384 24.252 1.00 0.00 N ATOM 661 CA GLU A 41 33.237 20.933 22.903 1.00 0.00 C ATOM 662 C GLU A 41 33.828 22.341 22.872 1.00 0.00 C ATOM 663 O GLU A 41 34.524 22.710 21.927 1.00 0.00 O ATOM 664 CB GLU A 41 31.785 20.976 22.422 1.00 0.00 C ATOM 665 CG GLU A 41 31.266 19.551 22.232 1.00 0.00 C ATOM 666 CD GLU A 41 31.962 18.894 21.044 1.00 0.00 C ATOM 667 OE1 GLU A 41 32.539 19.615 20.247 1.00 0.00 O ATOM 668 OE2 GLU A 41 31.911 17.678 20.950 1.00 0.00 O1- ATOM 0 H GLU A 41 32.392 20.187 24.673 1.00 0.00 H new ATOM 0 HA GLU A 41 33.818 20.291 22.241 1.00 0.00 H new ATOM 0 HB2 GLU A 41 31.167 21.506 23.147 1.00 0.00 H new ATOM 0 HB3 GLU A 41 31.718 21.526 21.484 1.00 0.00 H new ATOM 0 HG2 GLU A 41 31.443 18.968 23.135 1.00 0.00 H new ATOM 0 HG3 GLU A 41 30.188 19.567 22.069 1.00 0.00 H new