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+ 161:sc= -0.0475 (180deg=-0.487) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=-0.18) 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 8.220 -0.411 52.771 1.00 0.00 N ATOM 166 CA LEU A 12 9.441 0.386 52.746 1.00 0.00 C ATOM 167 C LEU A 12 10.092 0.317 51.368 1.00 0.00 C ATOM 168 O LEU A 12 10.600 1.316 50.860 1.00 0.00 O ATOM 169 CB LEU A 12 10.425 -0.131 53.800 1.00 0.00 C ATOM 170 CG LEU A 12 9.895 0.161 55.213 1.00 0.00 C ATOM 171 CD1 LEU A 12 10.778 -0.560 56.236 1.00 0.00 C ATOM 172 CD2 LEU A 12 9.907 1.680 55.495 1.00 0.00 C ATOM 0 HA LEU A 12 9.183 1.422 52.967 1.00 0.00 H new ATOM 0 HB2 LEU A 12 10.573 -1.204 53.674 1.00 0.00 H new ATOM 0 HB3 LEU A 12 11.397 0.343 53.664 1.00 0.00 H new ATOM 0 HG LEU A 12 8.868 -0.196 55.289 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.409 -0.358 57.242 1.00 0.00 H new ATOM 0 HD12 LEU A 12 10.751 -1.633 56.048 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.804 -0.202 56.147 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.528 1.866 56.500 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.927 2.057 55.416 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.274 2.190 54.768 1.00 0.00 H new ATOM 184 N GLU A 13 10.070 -0.869 50.768 1.00 0.00 N ATOM 185 CA GLU A 13 10.660 -1.055 49.448 1.00 0.00 C ATOM 186 C GLU A 13 9.947 -0.182 48.420 1.00 0.00 C ATOM 187 O GLU A 13 10.584 0.436 47.567 1.00 0.00 O ATOM 188 CB GLU A 13 10.562 -2.527 49.036 1.00 0.00 C ATOM 189 CG GLU A 13 11.237 -2.731 47.676 1.00 0.00 C ATOM 190 CD GLU A 13 11.205 -4.208 47.296 1.00 0.00 C ATOM 191 OE1 GLU A 13 10.678 -4.986 48.072 1.00 0.00 O ATOM 192 OE2 GLU A 13 11.707 -4.537 46.234 1.00 0.00 O1- ATOM 0 H GLU A 13 9.654 -1.709 51.171 1.00 0.00 H new ATOM 0 HA GLU A 13 11.709 -0.762 49.490 1.00 0.00 H new ATOM 0 HB2 GLU A 13 11.039 -3.157 49.787 1.00 0.00 H new ATOM 0 HB3 GLU A 13 9.516 -2.830 48.983 1.00 0.00 H new ATOM 0 HG2 GLU A 13 10.727 -2.140 46.915 1.00 0.00 H new ATOM 0 HG3 GLU A 13 12.268 -2.379 47.716 1.00 0.00 H new ATOM 199 N ASP A 14 8.622 -0.136 48.509 1.00 0.00 N ATOM 200 CA ASP A 14 7.831 0.666 47.583 1.00 0.00 C ATOM 201 C ASP A 14 8.196 2.142 47.704 1.00 0.00 C ATOM 202 O ASP A 14 8.277 2.855 46.704 1.00 0.00 O ATOM 203 CB ASP A 14 6.341 0.481 47.872 1.00 0.00 C ATOM 204 CG ASP A 14 5.893 -0.914 47.445 1.00 0.00 C ATOM 205 OD1 ASP A 14 6.647 -1.564 46.740 1.00 0.00 O ATOM 206 OD2 ASP A 14 4.805 -1.309 47.829 1.00 0.00 O1- ATOM 0 H ASP A 14 8.076 -0.641 49.208 1.00 0.00 H new ATOM 0 HA ASP A 14 8.048 0.333 46.568 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.148 0.624 48.935 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.763 1.236 47.339 1.00 0.00 H new ATOM 211 N LEU A 15 8.416 2.591 48.936 1.00 0.00 N ATOM 212 CA LEU A 15 8.772 3.985 49.176 1.00 0.00 C ATOM 213 C LEU A 15 10.084 4.324 48.475 1.00 0.00 C ATOM 214 O LEU A 15 10.205 5.369 47.835 1.00 0.00 O ATOM 215 CB LEU A 15 8.900 4.234 50.684 1.00 0.00 C ATOM 216 CG LEU A 15 9.289 5.695 50.963 1.00 0.00 C ATOM 217 CD1 LEU A 15 8.216 6.647 50.409 1.00 0.00 C ATOM 218 CD2 LEU A 15 9.416 5.891 52.478 1.00 0.00 C ATOM 0 H LEU A 15 8.355 2.016 49.776 1.00 0.00 H new ATOM 0 HA LEU A 15 7.988 4.626 48.773 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.956 4.004 51.177 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.651 3.566 51.105 1.00 0.00 H new ATOM 0 HG LEU A 15 10.238 5.917 50.475 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.504 7.678 50.613 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.122 6.503 49.333 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.260 6.436 50.888 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.692 6.924 52.689 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.462 5.665 52.955 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.184 5.223 52.868 1.00 0.00 H new ATOM 230 N LYS A 16 11.062 3.433 48.598 1.00 0.00 N ATOM 231 CA LYS A 16 12.360 3.648 47.971 1.00 0.00 C ATOM 232 C LYS A 16 12.204 3.750 46.457 1.00 0.00 C ATOM 233 O LYS A 16 12.798 4.620 45.819 1.00 0.00 O ATOM 234 CB LYS A 16 13.305 2.492 48.320 1.00 0.00 C ATOM 235 CG LYS A 16 14.681 2.735 47.692 1.00 0.00 C ATOM 236 CD LYS A 16 15.629 1.602 48.091 1.00 0.00 C ATOM 237 CE LYS A 16 16.986 1.809 47.414 1.00 0.00 C ATOM 238 NZ LYS A 16 17.590 3.085 47.891 1.00 0.00 N1+ ATOM 0 H LYS A 16 10.982 2.562 49.122 1.00 0.00 H new ATOM 0 HA LYS A 16 12.781 4.581 48.345 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.400 2.403 49.402 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.891 1.551 47.958 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.594 2.786 46.607 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.081 3.693 48.025 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.751 1.580 49.174 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.207 0.641 47.798 1.00 0.00 H new ATOM 0 HE2 LYS A 16 17.649 0.974 47.641 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.864 1.834 46.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 18.612 3.078 47.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 17.151 3.885 47.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 17.429 3.184 48.914 1.00 0.00 H new ATOM 252 N ASP A 17 11.399 2.858 45.888 1.00 0.00 N ATOM 253 CA ASP A 17 11.172 2.858 44.448 1.00 0.00 C ATOM 254 C ASP A 17 10.529 4.170 44.007 1.00 0.00 C ATOM 255 O ASP A 17 10.868 4.717 42.959 1.00 0.00 O ATOM 256 CB ASP A 17 10.263 1.688 44.063 1.00 0.00 C ATOM 257 CG ASP A 17 11.021 0.372 44.199 1.00 0.00 C ATOM 258 OD1 ASP A 17 12.234 0.421 44.331 1.00 0.00 O ATOM 259 OD2 ASP A 17 10.380 -0.664 44.171 1.00 0.00 O1- ATOM 0 H ASP A 17 10.897 2.131 46.398 1.00 0.00 H new ATOM 0 HA ASP A 17 12.134 2.751 43.947 1.00 0.00 H new ATOM 0 HB2 ASP A 17 9.380 1.677 44.703 1.00 0.00 H new ATOM 0 HB3 ASP A 17 9.912 1.811 43.038 1.00 0.00 H new ATOM 264 N ALA A 18 9.600 4.668 44.817 1.00 0.00 N ATOM 265 CA ALA A 18 8.916 5.915 44.503 1.00 0.00 C ATOM 266 C ALA A 18 9.911 7.071 44.429 1.00 0.00 C ATOM 267 O ALA A 18 9.803 7.941 43.565 1.00 0.00 O ATOM 268 CB ALA A 18 7.861 6.216 45.569 1.00 0.00 C ATOM 0 H ALA A 18 9.306 4.230 45.690 1.00 0.00 H new ATOM 0 HA ALA A 18 8.431 5.805 43.533 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.355 7.150 45.326 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.133 5.406 45.599 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.343 6.307 46.542 1.00 0.00 H new ATOM 274 N GLU A 19 10.876 7.072 45.342 1.00 0.00 N ATOM 275 CA GLU A 19 11.883 8.127 45.373 1.00 0.00 C ATOM 276 C GLU A 19 12.709 8.118 44.091 1.00 0.00 C ATOM 277 O GLU A 19 13.041 9.174 43.549 1.00 0.00 O ATOM 278 CB GLU A 19 12.806 7.932 46.577 1.00 0.00 C ATOM 279 CG GLU A 19 12.024 8.174 47.870 1.00 0.00 C ATOM 280 CD GLU A 19 11.664 9.650 47.995 1.00 0.00 C ATOM 281 OE1 GLU A 19 12.275 10.449 47.306 1.00 0.00 O ATOM 282 OE2 GLU A 19 10.784 9.961 48.780 1.00 0.00 O1- ATOM 0 H GLU A 19 10.982 6.360 46.065 1.00 0.00 H new ATOM 0 HA GLU A 19 11.373 9.087 45.457 1.00 0.00 H new ATOM 0 HB2 GLU A 19 13.217 6.923 46.573 1.00 0.00 H new ATOM 0 HB3 GLU A 19 13.649 8.620 46.516 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.117 7.569 47.875 1.00 0.00 H new ATOM 0 HG3 GLU A 19 12.620 7.863 48.728 1.00 0.00 H new ATOM 289 N LEU A 20 13.036 6.924 43.608 1.00 0.00 N ATOM 290 CA LEU A 20 13.823 6.796 42.387 1.00 0.00 C ATOM 291 C LEU A 20 13.062 7.376 41.199 1.00 0.00 C ATOM 292 O LEU A 20 13.649 8.026 40.333 1.00 0.00 O ATOM 293 CB LEU A 20 14.140 5.321 42.119 1.00 0.00 C ATOM 294 CG LEU A 20 15.118 4.786 43.177 1.00 0.00 C ATOM 295 CD1 LEU A 20 15.247 3.267 43.015 1.00 0.00 C ATOM 296 CD2 LEU A 20 16.505 5.445 43.017 1.00 0.00 C ATOM 0 H LEU A 20 12.771 6.038 44.039 1.00 0.00 H new ATOM 0 HA LEU A 20 14.753 7.349 42.517 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.221 4.736 42.134 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.572 5.210 41.125 1.00 0.00 H new ATOM 0 HG LEU A 20 14.735 5.025 44.169 1.00 0.00 H new ATOM 0 HD11 LEU A 20 15.939 2.879 43.762 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.270 2.802 43.150 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.623 3.038 42.018 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.183 5.053 43.775 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.901 5.223 42.026 1.00 0.00 H new ATOM 0 HD23 LEU A 20 16.411 6.524 43.137 1.00 0.00 H new ATOM 308 N LYS A 21 11.755 7.138 41.165 1.00 0.00 N ATOM 309 CA LYS A 21 10.925 7.642 40.079 1.00 0.00 C ATOM 310 C LYS A 21 10.977 9.167 40.034 1.00 0.00 C ATOM 311 O LYS A 21 11.103 9.762 38.965 1.00 0.00 O ATOM 312 CB LYS A 21 9.478 7.176 40.271 1.00 0.00 C ATOM 313 CG LYS A 21 8.609 7.669 39.109 1.00 0.00 C ATOM 314 CD LYS A 21 7.177 7.163 39.291 1.00 0.00 C ATOM 315 CE LYS A 21 6.309 7.662 38.135 1.00 0.00 C ATOM 316 NZ LYS A 21 4.915 7.159 38.308 1.00 0.00 N1+ ATOM 0 H LYS A 21 11.251 6.603 41.872 1.00 0.00 H new ATOM 0 HA LYS A 21 11.307 7.251 39.136 1.00 0.00 H new ATOM 0 HB2 LYS A 21 9.442 6.088 40.326 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.087 7.556 41.215 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.619 8.758 39.071 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.014 7.313 38.162 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.166 6.074 39.324 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.774 7.514 40.241 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.313 8.752 38.107 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.716 7.317 37.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.324 7.498 37.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.919 6.119 38.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.529 7.509 39.208 1.00 0.00 H new ATOM 330 N ARG A 22 10.879 9.791 41.204 1.00 0.00 N ATOM 331 CA ARG A 22 10.915 11.247 41.285 1.00 0.00 C ATOM 332 C ARG A 22 12.239 11.778 40.743 1.00 0.00 C ATOM 333 O ARG A 22 12.266 12.752 39.990 1.00 0.00 O ATOM 334 CB ARG A 22 10.740 11.693 42.738 1.00 0.00 C ATOM 335 CG ARG A 22 10.742 13.223 42.811 1.00 0.00 C ATOM 336 CD ARG A 22 10.402 13.667 44.234 1.00 0.00 C ATOM 337 NE ARG A 22 9.025 13.316 44.557 1.00 0.00 N ATOM 338 CZ ARG A 22 8.524 13.540 45.768 1.00 0.00 C ATOM 339 NH1 ARG A 22 7.288 13.217 46.034 1.00 0.00 N1+ ATOM 340 NH2 ARG A 22 9.270 14.080 46.692 1.00 0.00 N ATOM 0 H ARG A 22 10.775 9.317 42.101 1.00 0.00 H new ATOM 0 HA ARG A 22 10.100 11.648 40.682 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.805 11.301 43.139 1.00 0.00 H new ATOM 0 HB3 ARG A 22 11.545 11.289 43.352 1.00 0.00 H new ATOM 0 HG2 ARG A 22 11.719 13.610 42.522 1.00 0.00 H new ATOM 0 HG3 ARG A 22 10.016 13.632 42.108 1.00 0.00 H new ATOM 0 HD2 ARG A 22 11.081 13.193 44.942 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.542 14.744 44.330 1.00 0.00 H new ATOM 0 HE ARG A 22 8.435 12.891 43.841 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.705 12.792 45.313 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.905 13.389 46.963 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.237 14.330 46.485 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.886 14.252 47.621 1.00 0.00 H new ATOM 354 N LEU A 23 13.334 11.131 41.129 1.00 0.00 N ATOM 355 CA LEU A 23 14.654 11.547 40.676 1.00 0.00 C ATOM 356 C LEU A 23 14.765 11.408 39.160 1.00 0.00 C ATOM 357 O LEU A 23 15.354 12.256 38.490 1.00 0.00 O ATOM 358 CB LEU A 23 15.732 10.687 41.345 1.00 0.00 C ATOM 359 CG LEU A 23 15.805 11.002 42.848 1.00 0.00 C ATOM 360 CD1 LEU A 23 16.721 9.977 43.527 1.00 0.00 C ATOM 361 CD2 LEU A 23 16.357 12.425 43.078 1.00 0.00 C ATOM 0 H LEU A 23 13.333 10.322 41.750 1.00 0.00 H new ATOM 0 HA LEU A 23 14.799 12.592 40.950 1.00 0.00 H new ATOM 0 HB2 LEU A 23 15.508 9.630 41.198 1.00 0.00 H new ATOM 0 HB3 LEU A 23 16.699 10.876 40.879 1.00 0.00 H new ATOM 0 HG LEU A 23 14.803 10.948 43.274 1.00 0.00 H new ATOM 0 HD11 LEU A 23 16.779 10.192 44.594 1.00 0.00 H new ATOM 0 HD12 LEU A 23 16.318 8.975 43.380 1.00 0.00 H new ATOM 0 HD13 LEU A 23 17.718 10.034 43.090 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.401 12.630 44.148 1.00 0.00 H new ATOM 0 HD22 LEU A 23 17.358 12.500 42.652 1.00 0.00 H new ATOM 0 HD23 LEU A 23 15.702 13.151 42.596 1.00 0.00 H new ATOM 458 N ASP A 29 20.742 14.437 37.048 1.00 0.00 N ATOM 459 CA ASP A 29 22.013 13.789 36.739 1.00 0.00 C ATOM 460 C ASP A 29 22.283 13.801 35.238 1.00 0.00 C ATOM 461 O ASP A 29 23.415 14.014 34.806 1.00 0.00 O ATOM 462 CB ASP A 29 21.995 12.344 37.244 1.00 0.00 C ATOM 463 CG ASP A 29 22.060 12.320 38.767 1.00 0.00 C ATOM 464 OD1 ASP A 29 22.360 13.352 39.343 1.00 0.00 O ATOM 465 OD2 ASP A 29 21.808 11.270 39.334 1.00 0.00 O1- ATOM 0 HA ASP A 29 22.808 14.344 37.238 1.00 0.00 H new ATOM 0 HB2 ASP A 29 21.089 11.843 36.903 1.00 0.00 H new ATOM 0 HB3 ASP A 29 22.839 11.795 36.828 1.00 0.00 H new ATOM 470 N HIS A 30 21.239 13.570 34.449 1.00 0.00 N ATOM 471 CA HIS A 30 21.384 13.558 32.998 1.00 0.00 C ATOM 472 C HIS A 30 21.806 14.934 32.492 1.00 0.00 C ATOM 473 O HIS A 30 22.630 15.046 31.584 1.00 0.00 O ATOM 474 CB HIS A 30 20.062 13.156 32.343 1.00 0.00 C ATOM 475 CG HIS A 30 19.809 11.690 32.574 1.00 0.00 C ATOM 476 ND1 HIS A 30 19.291 11.207 33.765 1.00 0.00 N ATOM 477 CD2 HIS A 30 20.002 10.589 31.775 1.00 0.00 C ATOM 478 CE1 HIS A 30 19.188 9.871 33.652 1.00 0.00 C ATOM 479 NE2 HIS A 30 19.609 9.442 32.459 1.00 0.00 N ATOM 0 H HIS A 30 20.293 13.390 34.785 1.00 0.00 H new ATOM 0 HA HIS A 30 22.154 12.833 32.735 1.00 0.00 H new ATOM 0 HB2 HIS A 30 19.245 13.746 32.758 1.00 0.00 H new ATOM 0 HB3 HIS A 30 20.096 13.365 31.274 1.00 0.00 H new ATOM 0 HD2 HIS A 30 20.398 10.610 30.770 1.00 0.00 H new ATOM 0 HE1 HIS A 30 18.811 9.224 34.430 1.00 0.00 H new ATOM 0 HE2 HIS A 30 19.637 8.480 32.121 1.00 0.00 H new ATOM 487 N ASP A 31 21.236 15.978 33.085 1.00 0.00 N ATOM 488 CA ASP A 31 21.561 17.342 32.686 1.00 0.00 C ATOM 489 C ASP A 31 23.040 17.630 32.917 1.00 0.00 C ATOM 490 O ASP A 31 23.689 18.290 32.104 1.00 0.00 O ATOM 491 CB ASP A 31 20.715 18.336 33.485 1.00 0.00 C ATOM 492 CG ASP A 31 19.264 18.274 33.022 1.00 0.00 C ATOM 493 OD1 ASP A 31 19.017 17.689 31.981 1.00 0.00 O ATOM 494 OD2 ASP A 31 18.418 18.816 33.716 1.00 0.00 O1- ATOM 0 H ASP A 31 20.552 15.907 33.838 1.00 0.00 H new ATOM 0 HA ASP A 31 21.343 17.451 31.624 1.00 0.00 H new ATOM 0 HB2 ASP A 31 20.776 18.106 34.549 1.00 0.00 H new ATOM 0 HB3 ASP A 31 21.105 19.346 33.354 1.00 0.00 H new ATOM 499 N LYS A 32 23.569 17.133 34.031 1.00 0.00 N ATOM 500 CA LYS A 32 24.974 17.342 34.358 1.00 0.00 C ATOM 501 C LYS A 32 25.865 16.738 33.277 1.00 0.00 C ATOM 502 O LYS A 32 26.839 17.355 32.844 1.00 0.00 O ATOM 503 CB LYS A 32 25.294 16.704 35.715 1.00 0.00 C ATOM 504 CG LYS A 32 26.759 16.958 36.080 1.00 0.00 C ATOM 505 CD LYS A 32 27.053 16.350 37.454 1.00 0.00 C ATOM 506 CE LYS A 32 28.518 16.598 37.819 1.00 0.00 C ATOM 507 NZ LYS A 32 28.801 16.015 39.161 1.00 0.00 N1+ ATOM 0 H LYS A 32 23.049 16.586 34.718 1.00 0.00 H new ATOM 0 HA LYS A 32 25.166 18.414 34.412 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.642 17.118 36.484 1.00 0.00 H new ATOM 0 HB3 LYS A 32 25.101 15.632 35.677 1.00 0.00 H new ATOM 0 HG2 LYS A 32 27.414 16.519 35.328 1.00 0.00 H new ATOM 0 HG3 LYS A 32 26.962 18.029 36.093 1.00 0.00 H new ATOM 0 HD2 LYS A 32 26.400 16.792 38.206 1.00 0.00 H new ATOM 0 HD3 LYS A 32 26.846 15.280 37.442 1.00 0.00 H new ATOM 0 HE2 LYS A 32 29.171 16.149 37.071 1.00 0.00 H new ATOM 0 HE3 LYS A 32 28.727 17.668 37.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 29.797 16.183 39.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 28.187 16.463 39.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 28.618 14.992 39.141 1.00 0.00 H new ATOM 521 N ARG A 33 25.525 15.529 32.844 1.00 0.00 N ATOM 522 CA ARG A 33 26.300 14.852 31.812 1.00 0.00 C ATOM 523 C ARG A 33 26.302 15.669 30.524 1.00 0.00 C ATOM 524 O ARG A 33 27.339 15.840 29.886 1.00 0.00 O ATOM 525 CB ARG A 33 25.711 13.463 31.545 1.00 0.00 C ATOM 526 CG ARG A 33 26.541 12.741 30.481 1.00 0.00 C ATOM 527 CD ARG A 33 26.014 11.316 30.305 1.00 0.00 C ATOM 528 NE ARG A 33 24.628 11.346 29.847 1.00 0.00 N ATOM 529 CZ ARG A 33 24.331 11.529 28.564 1.00 0.00 C ATOM 530 NH1 ARG A 33 23.084 11.548 28.179 1.00 0.00 N1+ ATOM 531 NH2 ARG A 33 25.285 11.693 27.690 1.00 0.00 N ATOM 0 H ARG A 33 24.723 15.001 33.189 1.00 0.00 H new ATOM 0 HA ARG A 33 27.327 14.747 32.161 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.699 12.880 32.466 1.00 0.00 H new ATOM 0 HB3 ARG A 33 24.677 13.555 31.212 1.00 0.00 H new ATOM 0 HG2 ARG A 33 26.487 13.280 29.535 1.00 0.00 H new ATOM 0 HG3 ARG A 33 27.590 12.719 30.776 1.00 0.00 H new ATOM 0 HD2 ARG A 33 26.631 10.778 29.585 1.00 0.00 H new ATOM 0 HD3 ARG A 33 26.081 10.776 31.249 1.00 0.00 H new ATOM 0 HE ARG A 33 23.874 11.224 30.523 1.00 0.00 H new ATOM 0 HH11 ARG A 33 22.337 11.422 28.862 1.00 0.00 H new ATOM 0 HH12 ARG A 33 22.856 11.688 27.195 1.00 0.00 H new ATOM 0 HH21 ARG A 33 26.260 11.681 27.991 1.00 0.00 H new ATOM 0 HH22 ARG A 33 25.056 11.833 26.706 1.00 0.00 H new ATOM 545 N GLU A 34 25.131 16.175 30.151 1.00 0.00 N ATOM 546 CA GLU A 34 25.008 16.979 28.938 1.00 0.00 C ATOM 547 C GLU A 34 25.856 18.242 29.054 1.00 0.00 C ATOM 548 O GLU A 34 26.522 18.645 28.101 1.00 0.00 O ATOM 549 CB GLU A 34 23.541 17.355 28.711 1.00 0.00 C ATOM 550 CG GLU A 34 23.404 18.141 27.404 1.00 0.00 C ATOM 551 CD GLU A 34 21.936 18.458 27.140 1.00 0.00 C ATOM 552 OE1 GLU A 34 21.112 18.074 27.951 1.00 0.00 O ATOM 553 OE2 GLU A 34 21.659 19.084 26.129 1.00 0.00 O1- ATOM 0 H GLU A 34 24.260 16.045 30.665 1.00 0.00 H new ATOM 0 HA GLU A 34 25.364 16.394 28.090 1.00 0.00 H new ATOM 0 HB2 GLU A 34 22.927 16.455 28.671 1.00 0.00 H new ATOM 0 HB3 GLU A 34 23.176 17.953 29.546 1.00 0.00 H new ATOM 0 HG2 GLU A 34 23.980 19.065 27.463 1.00 0.00 H new ATOM 0 HG3 GLU A 34 23.814 17.562 26.577 1.00 0.00 H new ATOM 560 N ALA A 35 25.825 18.859 30.229 1.00 0.00 N ATOM 561 CA ALA A 35 26.592 20.075 30.471 1.00 0.00 C ATOM 562 C ALA A 35 28.084 19.813 30.303 1.00 0.00 C ATOM 563 O ALA A 35 28.817 20.649 29.777 1.00 0.00 O ATOM 564 CB ALA A 35 26.319 20.593 31.885 1.00 0.00 C ATOM 0 H ALA A 35 25.278 18.538 31.028 1.00 0.00 H new ATOM 0 HA ALA A 35 26.284 20.825 29.743 1.00 0.00 H new ATOM 0 HB1 ALA A 35 26.896 21.502 32.057 1.00 0.00 H new ATOM 0 HB2 ALA A 35 25.257 20.812 31.994 1.00 0.00 H new ATOM 0 HB3 ALA A 35 26.610 19.835 32.613 1.00 0.00 H new ATOM 570 N GLU A 36 28.529 18.647 30.761 1.00 0.00 N ATOM 571 CA GLU A 36 29.939 18.284 30.664 1.00 0.00 C ATOM 572 C GLU A 36 30.388 18.255 29.207 1.00 0.00 C ATOM 573 O GLU A 36 31.482 18.712 28.878 1.00 0.00 O ATOM 574 CB GLU A 36 30.166 16.911 31.305 1.00 0.00 C ATOM 575 CG GLU A 36 31.656 16.561 31.265 1.00 0.00 C ATOM 576 CD GLU A 36 31.894 15.227 31.967 1.00 0.00 C ATOM 577 OE1 GLU A 36 30.931 14.648 32.439 1.00 0.00 O ATOM 578 OE2 GLU A 36 33.038 14.806 32.024 1.00 0.00 O1- ATOM 0 H GLU A 36 27.938 17.941 31.200 1.00 0.00 H new ATOM 0 HA GLU A 36 30.528 19.033 31.193 1.00 0.00 H new ATOM 0 HB2 GLU A 36 29.812 16.918 32.336 1.00 0.00 H new ATOM 0 HB3 GLU A 36 29.590 16.152 30.775 1.00 0.00 H new ATOM 0 HG2 GLU A 36 31.998 16.504 30.232 1.00 0.00 H new ATOM 0 HG3 GLU A 36 32.236 17.346 31.750 1.00 0.00 H new ATOM 585 N ARG A 37 29.543 17.715 28.336 1.00 0.00 N ATOM 586 CA ARG A 37 29.877 17.636 26.918 1.00 0.00 C ATOM 587 C ARG A 37 30.063 19.031 26.331 1.00 0.00 C ATOM 588 O ARG A 37 30.961 19.259 25.521 1.00 0.00 O ATOM 589 CB ARG A 37 28.772 16.901 26.155 1.00 0.00 C ATOM 590 CG ARG A 37 28.789 15.419 26.533 1.00 0.00 C ATOM 591 CD ARG A 37 27.681 14.686 25.775 1.00 0.00 C ATOM 592 NE ARG A 37 27.694 13.267 26.107 1.00 0.00 N ATOM 593 CZ ARG A 37 26.832 12.422 25.552 1.00 0.00 C ATOM 594 NH1 ARG A 37 26.866 11.155 25.862 1.00 0.00 N1+ ATOM 595 NH2 ARG A 37 25.948 12.861 24.696 1.00 0.00 N ATOM 0 H ARG A 37 28.631 17.329 28.582 1.00 0.00 H new ATOM 0 HA ARG A 37 30.812 17.085 26.818 1.00 0.00 H new ATOM 0 HB2 ARG A 37 27.801 17.336 26.391 1.00 0.00 H new ATOM 0 HB3 ARG A 37 28.919 17.015 25.081 1.00 0.00 H new ATOM 0 HG2 ARG A 37 29.759 14.983 26.293 1.00 0.00 H new ATOM 0 HG3 ARG A 37 28.646 15.305 27.608 1.00 0.00 H new ATOM 0 HD2 ARG A 37 26.712 15.117 26.028 1.00 0.00 H new ATOM 0 HD3 ARG A 37 27.818 14.817 24.702 1.00 0.00 H new ATOM 0 HE ARG A 37 28.378 12.916 26.778 1.00 0.00 H new ATOM 0 HH11 ARG A 37 27.555 10.812 26.531 1.00 0.00 H new ATOM 0 HH12 ARG A 37 26.204 10.508 25.435 1.00 0.00 H new ATOM 0 HH21 ARG A 37 25.920 13.852 24.454 1.00 0.00 H new ATOM 0 HH22 ARG A 37 25.286 12.213 24.269 1.00 0.00 H new ATOM 609 N LYS A 38 29.214 19.966 26.748 1.00 0.00 N ATOM 610 CA LYS A 38 29.302 21.336 26.257 1.00 0.00 C ATOM 611 C LYS A 38 30.641 21.956 26.651 1.00 0.00 C ATOM 612 O LYS A 38 31.252 22.683 25.868 1.00 0.00 O ATOM 613 CB LYS A 38 28.158 22.175 26.827 1.00 0.00 C ATOM 614 CG LYS A 38 26.835 21.730 26.197 1.00 0.00 C ATOM 615 CD LYS A 38 25.691 22.571 26.765 1.00 0.00 C ATOM 616 CE LYS A 38 24.371 22.137 26.126 1.00 0.00 C ATOM 617 NZ LYS A 38 23.256 22.950 26.686 1.00 0.00 N1+ ATOM 0 H LYS A 38 28.464 19.802 27.419 1.00 0.00 H new ATOM 0 HA LYS A 38 29.225 21.319 25.170 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.114 22.061 27.910 1.00 0.00 H new ATOM 0 HB3 LYS A 38 28.332 23.232 26.625 1.00 0.00 H new ATOM 0 HG2 LYS A 38 26.880 21.842 25.114 1.00 0.00 H new ATOM 0 HG3 LYS A 38 26.660 20.674 26.401 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.640 22.451 27.847 1.00 0.00 H new ATOM 0 HD3 LYS A 38 25.871 23.628 26.570 1.00 0.00 H new ATOM 0 HE2 LYS A 38 24.420 22.263 25.044 1.00 0.00 H new ATOM 0 HE3 LYS A 38 24.194 21.078 26.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 22.359 22.655 26.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 23.206 22.808 27.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 23.424 23.956 26.483 1.00 0.00 H new ATOM 631 N ALA A 39 31.087 21.662 27.867 1.00 0.00 N ATOM 632 CA ALA A 39 32.354 22.192 28.356 1.00 0.00 C ATOM 633 C ALA A 39 33.506 21.718 27.476 1.00 0.00 C ATOM 634 O ALA A 39 34.438 22.471 27.193 1.00 0.00 O ATOM 635 CB ALA A 39 32.590 21.737 29.797 1.00 0.00 C ATOM 0 H ALA A 39 30.593 21.063 28.529 1.00 0.00 H new ATOM 0 HA ALA A 39 32.309 23.281 28.323 1.00 0.00 H new ATOM 0 HB1 ALA A 39 33.539 22.137 30.154 1.00 0.00 H new ATOM 0 HB2 ALA A 39 31.781 22.101 30.431 1.00 0.00 H new ATOM 0 HB3 ALA A 39 32.619 20.648 29.835 1.00 0.00 H new ATOM 641 N LEU A 40 33.435 20.463 27.050 1.00 0.00 N ATOM 642 CA LEU A 40 34.473 19.888 26.202 1.00 0.00 C ATOM 643 C LEU A 40 34.582 20.663 24.892 1.00 0.00 C ATOM 644 O LEU A 40 35.681 20.926 24.406 1.00 0.00 O ATOM 645 CB LEU A 40 34.153 18.414 25.916 1.00 0.00 C ATOM 646 CG LEU A 40 35.233 17.787 25.020 1.00 0.00 C ATOM 647 CD1 LEU A 40 36.606 17.855 25.712 1.00 0.00 C ATOM 648 CD2 LEU A 40 34.865 16.323 24.752 1.00 0.00 C ATOM 0 H LEU A 40 32.672 19.825 27.277 1.00 0.00 H new ATOM 0 HA LEU A 40 35.428 19.953 26.723 1.00 0.00 H new ATOM 0 HB2 LEU A 40 34.087 17.863 26.854 1.00 0.00 H new ATOM 0 HB3 LEU A 40 33.180 18.336 25.431 1.00 0.00 H new ATOM 0 HG LEU A 40 35.288 18.337 24.081 1.00 0.00 H new ATOM 0 HD11 LEU A 40 37.361 17.407 25.066 1.00 0.00 H new ATOM 0 HD12 LEU A 40 36.865 18.896 25.906 1.00 0.00 H new ATOM 0 HD13 LEU A 40 36.566 17.310 26.655 1.00 0.00 H new ATOM 0 HD21 LEU A 40 35.625 15.867 24.117 1.00 0.00 H new ATOM 0 HD22 LEU A 40 34.810 15.783 25.697 1.00 0.00 H new ATOM 0 HD23 LEU A 40 33.898 16.277 24.251 1.00 0.00 H new ATOM 660 N GLU A 41 33.436 21.019 24.321 1.00 0.00 N ATOM 661 CA GLU A 41 33.420 21.756 23.062 1.00 0.00 C ATOM 662 C GLU A 41 34.115 23.106 23.218 1.00 0.00 C ATOM 663 O GLU A 41 34.847 23.539 22.327 1.00 0.00 O ATOM 664 CB GLU A 41 31.975 21.975 22.604 1.00 0.00 C ATOM 665 CG GLU A 41 31.352 20.633 22.214 1.00 0.00 C ATOM 666 CD GLU A 41 31.998 20.108 20.938 1.00 0.00 C ATOM 667 OE1 GLU A 41 32.633 20.892 20.252 1.00 0.00 O ATOM 668 OE2 GLU A 41 31.849 18.929 20.664 1.00 0.00 O1- ATOM 0 H GLU A 41 32.514 20.812 24.705 1.00 0.00 H new ATOM 0 HA GLU A 41 33.955 21.170 22.315 1.00 0.00 H new ATOM 0 HB2 GLU A 41 31.396 22.438 23.403 1.00 0.00 H new ATOM 0 HB3 GLU A 41 31.951 22.659 21.756 1.00 0.00 H new ATOM 0 HG2 GLU A 41 31.485 19.913 23.021 1.00 0.00 H new ATOM 0 HG3 GLU A 41 30.279 20.751 22.066 1.00 0.00 H new