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+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -156:sc= 0.0515 (180deg=-0.246) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -162:sc= -0.0618 (180deg=-0.537) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 165 N LEU A 12 19.887 -13.054 35.424 1.00 0.00 N ATOM 166 CA LEU A 12 21.134 -12.319 35.240 1.00 0.00 C ATOM 167 C LEU A 12 20.888 -11.058 34.415 1.00 0.00 C ATOM 168 O LEU A 12 21.382 -9.981 34.749 1.00 0.00 O ATOM 169 CB LEU A 12 22.163 -13.217 34.542 1.00 0.00 C ATOM 170 CG LEU A 12 23.482 -12.460 34.322 1.00 0.00 C ATOM 171 CD1 LEU A 12 24.070 -12.012 35.671 1.00 0.00 C ATOM 172 CD2 LEU A 12 24.474 -13.391 33.614 1.00 0.00 C ATOM 0 HA LEU A 12 21.521 -12.024 36.215 1.00 0.00 H new ATOM 0 HB2 LEU A 12 22.345 -14.107 35.144 1.00 0.00 H new ATOM 0 HB3 LEU A 12 21.768 -13.555 33.584 1.00 0.00 H new ATOM 0 HG LEU A 12 23.295 -11.576 33.712 1.00 0.00 H new ATOM 0 HD11 LEU A 12 25.004 -11.477 35.501 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.362 -11.355 36.176 1.00 0.00 H new ATOM 0 HD13 LEU A 12 24.261 -12.886 36.293 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.415 -12.865 33.452 1.00 0.00 H new ATOM 0 HD22 LEU A 12 24.652 -14.271 34.232 1.00 0.00 H new ATOM 0 HD23 LEU A 12 24.061 -13.700 32.654 1.00 0.00 H new ATOM 184 N GLU A 13 20.120 -11.202 33.340 1.00 0.00 N ATOM 185 CA GLU A 13 19.813 -10.069 32.472 1.00 0.00 C ATOM 186 C GLU A 13 19.038 -9.002 33.239 1.00 0.00 C ATOM 187 O GLU A 13 19.278 -7.806 33.073 1.00 0.00 O ATOM 188 CB GLU A 13 18.987 -10.541 31.272 1.00 0.00 C ATOM 189 CG GLU A 13 18.791 -9.384 30.282 1.00 0.00 C ATOM 190 CD GLU A 13 17.681 -8.450 30.762 1.00 0.00 C ATOM 191 OE1 GLU A 13 16.796 -8.918 31.460 1.00 0.00 O ATOM 192 OE2 GLU A 13 17.734 -7.280 30.423 1.00 0.00 O1- ATOM 0 H GLU A 13 19.701 -12.085 33.050 1.00 0.00 H new ATOM 0 HA GLU A 13 20.750 -9.638 32.121 1.00 0.00 H new ATOM 0 HB2 GLU A 13 19.490 -11.372 30.778 1.00 0.00 H new ATOM 0 HB3 GLU A 13 18.018 -10.910 31.609 1.00 0.00 H new ATOM 0 HG2 GLU A 13 19.722 -8.827 30.176 1.00 0.00 H new ATOM 0 HG3 GLU A 13 18.541 -9.779 29.297 1.00 0.00 H new ATOM 199 N ASP A 14 18.107 -9.444 34.076 1.00 0.00 N ATOM 200 CA ASP A 14 17.295 -8.522 34.863 1.00 0.00 C ATOM 201 C ASP A 14 18.174 -7.678 35.781 1.00 0.00 C ATOM 202 O ASP A 14 17.947 -6.480 35.944 1.00 0.00 O ATOM 203 CB ASP A 14 16.282 -9.304 35.701 1.00 0.00 C ATOM 204 CG ASP A 14 15.370 -8.339 36.451 1.00 0.00 C ATOM 205 OD1 ASP A 14 15.648 -7.151 36.422 1.00 0.00 O ATOM 206 OD2 ASP A 14 14.409 -8.802 37.043 1.00 0.00 O1- ATOM 0 H ASP A 14 17.896 -10.430 34.227 1.00 0.00 H new ATOM 0 HA ASP A 14 16.767 -7.859 34.178 1.00 0.00 H new ATOM 0 HB2 ASP A 14 15.688 -9.952 35.057 1.00 0.00 H new ATOM 0 HB3 ASP A 14 16.803 -9.949 36.408 1.00 0.00 H new ATOM 211 N LEU A 15 19.175 -8.311 36.385 1.00 0.00 N ATOM 212 CA LEU A 15 20.075 -7.604 37.290 1.00 0.00 C ATOM 213 C LEU A 15 20.822 -6.499 36.549 1.00 0.00 C ATOM 214 O LEU A 15 21.015 -5.405 37.080 1.00 0.00 O ATOM 215 CB LEU A 15 21.085 -8.583 37.894 1.00 0.00 C ATOM 216 CG LEU A 15 20.377 -9.552 38.855 1.00 0.00 C ATOM 217 CD1 LEU A 15 21.359 -10.653 39.267 1.00 0.00 C ATOM 218 CD2 LEU A 15 19.879 -8.803 40.112 1.00 0.00 C ATOM 0 H LEU A 15 19.382 -9.303 36.266 1.00 0.00 H new ATOM 0 HA LEU A 15 19.479 -7.157 38.086 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.579 -9.143 37.100 1.00 0.00 H new ATOM 0 HB3 LEU A 15 21.861 -8.033 38.427 1.00 0.00 H new ATOM 0 HG LEU A 15 19.516 -9.990 38.350 1.00 0.00 H new ATOM 0 HD11 LEU A 15 20.865 -11.345 39.949 1.00 0.00 H new ATOM 0 HD12 LEU A 15 21.693 -11.193 38.381 1.00 0.00 H new ATOM 0 HD13 LEU A 15 22.219 -10.206 39.765 1.00 0.00 H new ATOM 0 HD21 LEU A 15 19.381 -9.505 40.780 1.00 0.00 H new ATOM 0 HD22 LEU A 15 20.727 -8.352 40.627 1.00 0.00 H new ATOM 0 HD23 LEU A 15 19.177 -8.023 39.817 1.00 0.00 H new ATOM 230 N LYS A 16 21.237 -6.787 35.319 1.00 0.00 N ATOM 231 CA LYS A 16 21.957 -5.801 34.520 1.00 0.00 C ATOM 232 C LYS A 16 21.079 -4.583 34.251 1.00 0.00 C ATOM 233 O LYS A 16 21.551 -3.447 34.280 1.00 0.00 O ATOM 234 CB LYS A 16 22.399 -6.419 33.191 1.00 0.00 C ATOM 235 CG LYS A 16 23.507 -7.443 33.446 1.00 0.00 C ATOM 236 CD LYS A 16 23.948 -8.059 32.116 1.00 0.00 C ATOM 237 CE LYS A 16 25.067 -9.071 32.367 1.00 0.00 C ATOM 238 NZ LYS A 16 25.490 -9.676 31.073 1.00 0.00 N1+ ATOM 0 H LYS A 16 21.089 -7.685 34.858 1.00 0.00 H new ATOM 0 HA LYS A 16 22.837 -5.484 35.080 1.00 0.00 H new ATOM 0 HB2 LYS A 16 21.552 -6.899 32.702 1.00 0.00 H new ATOM 0 HB3 LYS A 16 22.757 -5.641 32.517 1.00 0.00 H new ATOM 0 HG2 LYS A 16 24.355 -6.963 33.936 1.00 0.00 H new ATOM 0 HG3 LYS A 16 23.149 -8.222 34.119 1.00 0.00 H new ATOM 0 HD2 LYS A 16 23.103 -8.548 31.632 1.00 0.00 H new ATOM 0 HD3 LYS A 16 24.295 -7.278 31.439 1.00 0.00 H new ATOM 0 HE2 LYS A 16 25.915 -8.580 32.845 1.00 0.00 H new ATOM 0 HE3 LYS A 16 24.722 -9.849 33.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 26.251 -10.364 31.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 24.680 -10.158 30.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 25.835 -8.929 30.437 1.00 0.00 H new ATOM 252 N ASP A 17 19.799 -4.829 33.989 1.00 0.00 N ATOM 253 CA ASP A 17 18.865 -3.743 33.716 1.00 0.00 C ATOM 254 C ASP A 17 18.766 -2.807 34.917 1.00 0.00 C ATOM 255 O ASP A 17 18.763 -1.585 34.764 1.00 0.00 O ATOM 256 CB ASP A 17 17.481 -4.313 33.396 1.00 0.00 C ATOM 257 CG ASP A 17 16.526 -3.183 33.025 1.00 0.00 C ATOM 258 OD1 ASP A 17 16.910 -2.035 33.172 1.00 0.00 O ATOM 259 OD2 ASP A 17 15.423 -3.483 32.601 1.00 0.00 O1- ATOM 0 H ASP A 17 19.388 -5.762 33.960 1.00 0.00 H new ATOM 0 HA ASP A 17 19.233 -3.179 32.859 1.00 0.00 H new ATOM 0 HB2 ASP A 17 17.553 -5.025 32.574 1.00 0.00 H new ATOM 0 HB3 ASP A 17 17.095 -4.859 34.257 1.00 0.00 H new ATOM 264 N ALA A 18 18.688 -3.389 36.108 1.00 0.00 N ATOM 265 CA ALA A 18 18.591 -2.598 37.329 1.00 0.00 C ATOM 266 C ALA A 18 19.824 -1.717 37.500 1.00 0.00 C ATOM 267 O ALA A 18 19.723 -0.564 37.918 1.00 0.00 O ATOM 268 CB ALA A 18 18.449 -3.522 38.541 1.00 0.00 C ATOM 0 H ALA A 18 18.690 -4.398 36.254 1.00 0.00 H new ATOM 0 HA ALA A 18 17.711 -1.959 37.254 1.00 0.00 H new ATOM 0 HB1 ALA A 18 18.377 -2.923 39.449 1.00 0.00 H new ATOM 0 HB2 ALA A 18 17.549 -4.127 38.434 1.00 0.00 H new ATOM 0 HB3 ALA A 18 19.320 -4.175 38.605 1.00 0.00 H new ATOM 274 N GLU A 19 20.988 -2.269 37.175 1.00 0.00 N ATOM 275 CA GLU A 19 22.237 -1.526 37.299 1.00 0.00 C ATOM 276 C GLU A 19 22.232 -0.307 36.381 1.00 0.00 C ATOM 277 O GLU A 19 22.704 0.766 36.756 1.00 0.00 O ATOM 278 CB GLU A 19 23.420 -2.428 36.944 1.00 0.00 C ATOM 279 CG GLU A 19 23.606 -3.481 38.038 1.00 0.00 C ATOM 280 CD GLU A 19 24.666 -4.492 37.614 1.00 0.00 C ATOM 281 OE1 GLU A 19 25.036 -4.481 36.452 1.00 0.00 O ATOM 282 OE2 GLU A 19 25.092 -5.262 38.458 1.00 0.00 O1- ATOM 0 H GLU A 19 21.093 -3.222 36.826 1.00 0.00 H new ATOM 0 HA GLU A 19 22.334 -1.189 38.331 1.00 0.00 H new ATOM 0 HB2 GLU A 19 23.246 -2.913 35.984 1.00 0.00 H new ATOM 0 HB3 GLU A 19 24.327 -1.832 36.840 1.00 0.00 H new ATOM 0 HG2 GLU A 19 23.902 -3.000 38.970 1.00 0.00 H new ATOM 0 HG3 GLU A 19 22.661 -3.990 38.228 1.00 0.00 H new ATOM 289 N LEU A 20 21.697 -0.479 35.176 1.00 0.00 N ATOM 290 CA LEU A 20 21.638 0.617 34.215 1.00 0.00 C ATOM 291 C LEU A 20 20.768 1.750 34.753 1.00 0.00 C ATOM 292 O LEU A 20 21.088 2.925 34.582 1.00 0.00 O ATOM 293 CB LEU A 20 21.064 0.118 32.885 1.00 0.00 C ATOM 294 CG LEU A 20 22.053 -0.839 32.203 1.00 0.00 C ATOM 295 CD1 LEU A 20 21.369 -1.488 30.996 1.00 0.00 C ATOM 296 CD2 LEU A 20 23.313 -0.076 31.739 1.00 0.00 C ATOM 0 H LEU A 20 21.301 -1.359 34.844 1.00 0.00 H new ATOM 0 HA LEU A 20 22.649 0.991 34.055 1.00 0.00 H new ATOM 0 HB2 LEU A 20 20.116 -0.391 33.058 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.856 0.964 32.230 1.00 0.00 H new ATOM 0 HG LEU A 20 22.357 -1.606 32.916 1.00 0.00 H new ATOM 0 HD11 LEU A 20 22.065 -2.169 30.506 1.00 0.00 H new ATOM 0 HD12 LEU A 20 20.492 -2.043 31.330 1.00 0.00 H new ATOM 0 HD13 LEU A 20 21.062 -0.714 30.292 1.00 0.00 H new ATOM 0 HD21 LEU A 20 24.002 -0.770 31.258 1.00 0.00 H new ATOM 0 HD22 LEU A 20 23.027 0.701 31.030 1.00 0.00 H new ATOM 0 HD23 LEU A 20 23.800 0.380 32.601 1.00 0.00 H new ATOM 308 N LYS A 21 19.668 1.386 35.403 1.00 0.00 N ATOM 309 CA LYS A 21 18.758 2.379 35.962 1.00 0.00 C ATOM 310 C LYS A 21 19.470 3.211 37.026 1.00 0.00 C ATOM 311 O LYS A 21 19.272 4.423 37.114 1.00 0.00 O ATOM 312 CB LYS A 21 17.543 1.683 36.587 1.00 0.00 C ATOM 313 CG LYS A 21 16.656 1.062 35.492 1.00 0.00 C ATOM 314 CD LYS A 21 15.719 2.121 34.893 1.00 0.00 C ATOM 315 CE LYS A 21 14.742 1.444 33.928 1.00 0.00 C ATOM 316 NZ LYS A 21 15.493 0.909 32.756 1.00 0.00 N1+ ATOM 0 H LYS A 21 19.386 0.418 35.555 1.00 0.00 H new ATOM 0 HA LYS A 21 18.426 3.036 35.158 1.00 0.00 H new ATOM 0 HB2 LYS A 21 17.876 0.908 37.277 1.00 0.00 H new ATOM 0 HB3 LYS A 21 16.964 2.401 37.169 1.00 0.00 H new ATOM 0 HG2 LYS A 21 17.281 0.636 34.707 1.00 0.00 H new ATOM 0 HG3 LYS A 21 16.069 0.244 35.911 1.00 0.00 H new ATOM 0 HD2 LYS A 21 15.171 2.629 35.687 1.00 0.00 H new ATOM 0 HD3 LYS A 21 16.298 2.881 34.369 1.00 0.00 H new ATOM 0 HE2 LYS A 21 14.214 0.636 34.435 1.00 0.00 H new ATOM 0 HE3 LYS A 21 13.988 2.158 33.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.851 0.824 31.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 16.271 1.556 32.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 15.881 -0.027 32.990 1.00 0.00 H new ATOM 330 N ARG A 22 20.296 2.551 37.829 1.00 0.00 N ATOM 331 CA ARG A 22 21.032 3.238 38.885 1.00 0.00 C ATOM 332 C ARG A 22 21.950 4.303 38.293 1.00 0.00 C ATOM 333 O ARG A 22 22.039 5.416 38.812 1.00 0.00 O ATOM 334 CB ARG A 22 21.864 2.229 39.682 1.00 0.00 C ATOM 335 CG ARG A 22 22.601 2.951 40.812 1.00 0.00 C ATOM 336 CD ARG A 22 23.299 1.923 41.706 1.00 0.00 C ATOM 337 NE ARG A 22 22.310 1.115 42.410 1.00 0.00 N ATOM 338 CZ ARG A 22 22.680 0.105 43.192 1.00 0.00 C ATOM 339 NH1 ARG A 22 21.777 -0.605 43.812 1.00 0.00 N1+ ATOM 340 NH2 ARG A 22 23.946 -0.176 43.339 1.00 0.00 N ATOM 0 H ARG A 22 20.473 1.548 37.771 1.00 0.00 H new ATOM 0 HA ARG A 22 20.314 3.722 39.548 1.00 0.00 H new ATOM 0 HB2 ARG A 22 21.218 1.453 40.093 1.00 0.00 H new ATOM 0 HB3 ARG A 22 22.579 1.733 39.026 1.00 0.00 H new ATOM 0 HG2 ARG A 22 23.333 3.645 40.398 1.00 0.00 H new ATOM 0 HG3 ARG A 22 21.898 3.542 41.399 1.00 0.00 H new ATOM 0 HD2 ARG A 22 23.941 1.281 41.102 1.00 0.00 H new ATOM 0 HD3 ARG A 22 23.942 2.432 42.424 1.00 0.00 H new ATOM 0 HE ARG A 22 21.318 1.328 42.301 1.00 0.00 H new ATOM 0 HH11 ARG A 22 20.788 -0.385 43.697 1.00 0.00 H new ATOM 0 HH12 ARG A 22 22.061 -1.380 44.412 1.00 0.00 H new ATOM 0 HH21 ARG A 22 24.651 0.379 42.854 1.00 0.00 H new ATOM 0 HH22 ARG A 22 24.230 -0.951 43.939 1.00 0.00 H new ATOM 354 N LEU A 23 22.632 3.953 37.209 1.00 0.00 N ATOM 355 CA LEU A 23 23.546 4.885 36.554 1.00 0.00 C ATOM 356 C LEU A 23 22.787 6.102 36.029 1.00 0.00 C ATOM 357 O LEU A 23 23.274 7.229 36.106 1.00 0.00 O ATOM 358 CB LEU A 23 24.259 4.188 35.391 1.00 0.00 C ATOM 359 CG LEU A 23 25.230 3.123 35.924 1.00 0.00 C ATOM 360 CD1 LEU A 23 25.754 2.295 34.746 1.00 0.00 C ATOM 361 CD2 LEU A 23 26.413 3.787 36.661 1.00 0.00 C ATOM 0 H LEU A 23 22.571 3.036 36.766 1.00 0.00 H new ATOM 0 HA LEU A 23 24.282 5.217 37.287 1.00 0.00 H new ATOM 0 HB2 LEU A 23 23.526 3.724 34.731 1.00 0.00 H new ATOM 0 HB3 LEU A 23 24.803 4.922 34.797 1.00 0.00 H new ATOM 0 HG LEU A 23 24.704 2.479 36.629 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.444 1.536 35.113 1.00 0.00 H new ATOM 0 HD12 LEU A 23 24.918 1.811 34.241 1.00 0.00 H new ATOM 0 HD13 LEU A 23 26.273 2.948 34.044 1.00 0.00 H new ATOM 0 HD21 LEU A 23 27.090 3.017 37.031 1.00 0.00 H new ATOM 0 HD22 LEU A 23 26.949 4.441 35.973 1.00 0.00 H new ATOM 0 HD23 LEU A 23 26.037 4.373 37.500 1.00 0.00 H new ATOM 458 N ASP A 29 20.977 14.191 36.881 1.00 0.00 N ATOM 459 CA ASP A 29 22.233 13.584 36.461 1.00 0.00 C ATOM 460 C ASP A 29 22.424 13.735 34.956 1.00 0.00 C ATOM 461 O ASP A 29 23.516 14.053 34.487 1.00 0.00 O ATOM 462 CB ASP A 29 22.247 12.101 36.835 1.00 0.00 C ATOM 463 CG ASP A 29 23.593 11.484 36.474 1.00 0.00 C ATOM 464 OD1 ASP A 29 24.382 12.163 35.835 1.00 0.00 O ATOM 465 OD2 ASP A 29 23.819 10.343 36.842 1.00 0.00 O1- ATOM 0 HA ASP A 29 23.050 14.094 36.971 1.00 0.00 H new ATOM 0 HB2 ASP A 29 22.059 11.985 37.902 1.00 0.00 H new ATOM 0 HB3 ASP A 29 21.446 11.578 36.312 1.00 0.00 H new ATOM 470 N HIS A 30 21.352 13.505 34.204 1.00 0.00 N ATOM 471 CA HIS A 30 21.411 13.618 32.751 1.00 0.00 C ATOM 472 C HIS A 30 21.804 15.034 32.340 1.00 0.00 C ATOM 473 O HIS A 30 22.669 15.223 31.484 1.00 0.00 O ATOM 474 CB HIS A 30 20.055 13.260 32.142 1.00 0.00 C ATOM 475 CG HIS A 30 20.112 13.435 30.649 1.00 0.00 C ATOM 476 ND1 HIS A 30 20.814 12.567 29.829 1.00 0.00 N ATOM 477 CD2 HIS A 30 19.558 14.375 29.813 1.00 0.00 C ATOM 478 CE1 HIS A 30 20.668 12.995 28.562 1.00 0.00 C ATOM 479 NE2 HIS A 30 19.912 14.095 28.496 1.00 0.00 N ATOM 0 H HIS A 30 20.439 13.241 34.573 1.00 0.00 H new ATOM 0 HA HIS A 30 22.165 12.924 32.381 1.00 0.00 H new ATOM 0 HB2 HIS A 30 19.795 12.231 32.388 1.00 0.00 H new ATOM 0 HB3 HIS A 30 19.276 13.895 32.564 1.00 0.00 H new ATOM 0 HD2 HIS A 30 18.942 15.204 30.129 1.00 0.00 H new ATOM 0 HE1 HIS A 30 21.108 12.509 27.704 1.00 0.00 H new ATOM 0 HE2 HIS A 30 19.650 14.617 27.660 1.00 0.00 H new ATOM 487 N ASP A 31 21.166 16.026 32.953 1.00 0.00 N ATOM 488 CA ASP A 31 21.461 17.418 32.638 1.00 0.00 C ATOM 489 C ASP A 31 22.917 17.741 32.961 1.00 0.00 C ATOM 490 O ASP A 31 23.584 18.456 32.214 1.00 0.00 O ATOM 491 CB ASP A 31 20.541 18.341 33.439 1.00 0.00 C ATOM 492 CG ASP A 31 19.118 18.257 32.898 1.00 0.00 C ATOM 493 OD1 ASP A 31 18.947 17.715 31.819 1.00 0.00 O ATOM 494 OD2 ASP A 31 18.220 18.735 33.572 1.00 0.00 O1- ATOM 0 H ASP A 31 20.447 15.893 33.665 1.00 0.00 H new ATOM 0 HA ASP A 31 21.293 17.575 31.573 1.00 0.00 H new ATOM 0 HB2 ASP A 31 20.556 18.058 34.492 1.00 0.00 H new ATOM 0 HB3 ASP A 31 20.901 19.368 33.380 1.00 0.00 H new ATOM 499 N LYS A 32 23.403 17.208 34.077 1.00 0.00 N ATOM 500 CA LYS A 32 24.782 17.446 34.487 1.00 0.00 C ATOM 501 C LYS A 32 25.747 16.915 33.430 1.00 0.00 C ATOM 502 O LYS A 32 26.712 17.585 33.066 1.00 0.00 O ATOM 503 CB LYS A 32 25.051 16.759 35.830 1.00 0.00 C ATOM 504 CG LYS A 32 26.487 17.042 36.283 1.00 0.00 C ATOM 505 CD LYS A 32 26.728 16.398 37.648 1.00 0.00 C ATOM 506 CE LYS A 32 28.154 16.699 38.112 1.00 0.00 C ATOM 507 NZ LYS A 32 29.126 16.078 37.168 1.00 0.00 N1+ ATOM 0 H LYS A 32 22.868 16.613 34.709 1.00 0.00 H new ATOM 0 HA LYS A 32 24.936 18.520 34.596 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.346 17.119 36.580 1.00 0.00 H new ATOM 0 HB3 LYS A 32 24.895 15.684 35.736 1.00 0.00 H new ATOM 0 HG2 LYS A 32 27.194 16.648 35.553 1.00 0.00 H new ATOM 0 HG3 LYS A 32 26.656 18.117 36.342 1.00 0.00 H new ATOM 0 HD2 LYS A 32 26.010 16.780 38.374 1.00 0.00 H new ATOM 0 HD3 LYS A 32 26.575 15.321 37.585 1.00 0.00 H new ATOM 0 HE2 LYS A 32 28.313 17.776 38.158 1.00 0.00 H new ATOM 0 HE3 LYS A 32 28.310 16.311 39.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 30.059 16.012 37.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 28.799 15.125 36.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 29.200 16.663 36.311 1.00 0.00 H new ATOM 521 N ARG A 33 25.474 15.711 32.939 1.00 0.00 N ATOM 522 CA ARG A 33 26.323 15.104 31.918 1.00 0.00 C ATOM 523 C ARG A 33 26.289 15.925 30.634 1.00 0.00 C ATOM 524 O ARG A 33 27.309 16.097 29.967 1.00 0.00 O ATOM 525 CB ARG A 33 25.873 13.668 31.627 1.00 0.00 C ATOM 526 CG ARG A 33 26.232 12.759 32.808 1.00 0.00 C ATOM 527 CD ARG A 33 25.650 11.364 32.576 1.00 0.00 C ATOM 528 NE ARG A 33 24.195 11.399 32.660 1.00 0.00 N ATOM 529 CZ ARG A 33 23.467 10.311 32.425 1.00 0.00 C ATOM 530 NH1 ARG A 33 22.166 10.362 32.513 1.00 0.00 N1+ ATOM 531 NH2 ARG A 33 24.056 9.191 32.106 1.00 0.00 N ATOM 0 H ARG A 33 24.680 15.140 33.227 1.00 0.00 H new ATOM 0 HA ARG A 33 27.345 15.084 32.297 1.00 0.00 H new ATOM 0 HB2 ARG A 33 24.797 13.643 31.452 1.00 0.00 H new ATOM 0 HB3 ARG A 33 26.353 13.304 30.718 1.00 0.00 H new ATOM 0 HG2 ARG A 33 27.315 12.699 32.918 1.00 0.00 H new ATOM 0 HG3 ARG A 33 25.840 13.178 33.735 1.00 0.00 H new ATOM 0 HD2 ARG A 33 25.955 10.994 31.597 1.00 0.00 H new ATOM 0 HD3 ARG A 33 26.047 10.670 33.317 1.00 0.00 H new ATOM 0 HE ARG A 33 23.728 12.272 32.903 1.00 0.00 H new ATOM 0 HH11 ARG A 33 21.706 11.237 32.762 1.00 0.00 H new ATOM 0 HH12 ARG A 33 21.609 9.527 32.332 1.00 0.00 H new ATOM 0 HH21 ARG A 33 25.073 9.151 32.037 1.00 0.00 H new ATOM 0 HH22 ARG A 33 23.499 8.356 31.925 1.00 0.00 H new ATOM 545 N GLU A 34 25.108 16.431 30.291 1.00 0.00 N ATOM 546 CA GLU A 34 24.952 17.233 29.084 1.00 0.00 C ATOM 547 C GLU A 34 25.823 18.484 29.165 1.00 0.00 C ATOM 548 O GLU A 34 26.486 18.853 28.194 1.00 0.00 O ATOM 549 CB GLU A 34 23.478 17.630 28.915 1.00 0.00 C ATOM 550 CG GLU A 34 23.291 18.464 27.640 1.00 0.00 C ATOM 551 CD GLU A 34 23.672 17.644 26.412 1.00 0.00 C ATOM 552 OE1 GLU A 34 23.673 16.427 26.512 1.00 0.00 O ATOM 553 OE2 GLU A 34 23.958 18.244 25.390 1.00 0.00 O1- ATOM 0 H GLU A 34 24.251 16.301 30.828 1.00 0.00 H new ATOM 0 HA GLU A 34 25.267 16.644 28.223 1.00 0.00 H new ATOM 0 HB2 GLU A 34 22.857 16.735 28.866 1.00 0.00 H new ATOM 0 HB3 GLU A 34 23.147 18.201 29.782 1.00 0.00 H new ATOM 0 HG2 GLU A 34 22.254 18.791 27.560 1.00 0.00 H new ATOM 0 HG3 GLU A 34 23.906 19.362 27.691 1.00 0.00 H new ATOM 560 N ALA A 35 25.816 19.131 30.325 1.00 0.00 N ATOM 561 CA ALA A 35 26.611 20.338 30.519 1.00 0.00 C ATOM 562 C ALA A 35 28.098 20.038 30.352 1.00 0.00 C ATOM 563 O ALA A 35 28.838 20.831 29.771 1.00 0.00 O ATOM 564 CB ALA A 35 26.358 20.909 31.916 1.00 0.00 C ATOM 0 H ALA A 35 25.273 18.843 31.139 1.00 0.00 H new ATOM 0 HA ALA A 35 26.315 21.069 29.766 1.00 0.00 H new ATOM 0 HB1 ALA A 35 26.955 21.810 32.054 1.00 0.00 H new ATOM 0 HB2 ALA A 35 25.301 21.154 32.023 1.00 0.00 H new ATOM 0 HB3 ALA A 35 26.637 20.170 32.667 1.00 0.00 H new ATOM 570 N GLU A 36 28.528 18.893 30.872 1.00 0.00 N ATOM 571 CA GLU A 36 29.931 18.501 30.780 1.00 0.00 C ATOM 572 C GLU A 36 30.349 18.309 29.325 1.00 0.00 C ATOM 573 O GLU A 36 31.454 18.686 28.935 1.00 0.00 O ATOM 574 CB GLU A 36 30.160 17.201 31.554 1.00 0.00 C ATOM 575 CG GLU A 36 29.977 17.456 33.052 1.00 0.00 C ATOM 576 CD GLU A 36 31.115 18.323 33.577 1.00 0.00 C ATOM 577 OE1 GLU A 36 32.120 18.427 32.894 1.00 0.00 O ATOM 578 OE2 GLU A 36 30.965 18.873 34.656 1.00 0.00 O1- ATOM 0 H GLU A 36 27.931 18.224 31.358 1.00 0.00 H new ATOM 0 HA GLU A 36 30.537 19.297 31.213 1.00 0.00 H new ATOM 0 HB2 GLU A 36 29.460 16.437 31.217 1.00 0.00 H new ATOM 0 HB3 GLU A 36 31.163 16.822 31.359 1.00 0.00 H new ATOM 0 HG2 GLU A 36 29.021 17.949 33.231 1.00 0.00 H new ATOM 0 HG3 GLU A 36 29.953 16.508 33.590 1.00 0.00 H new ATOM 585 N ARG A 37 29.465 17.717 28.528 1.00 0.00 N ATOM 586 CA ARG A 37 29.767 17.481 27.120 1.00 0.00 C ATOM 587 C ARG A 37 30.015 18.799 26.395 1.00 0.00 C ATOM 588 O ARG A 37 30.953 18.917 25.606 1.00 0.00 O ATOM 589 CB ARG A 37 28.612 16.734 26.451 1.00 0.00 C ATOM 590 CG ARG A 37 28.970 16.446 24.990 1.00 0.00 C ATOM 591 CD ARG A 37 27.904 15.546 24.364 1.00 0.00 C ATOM 592 NE ARG A 37 26.620 16.236 24.313 1.00 0.00 N ATOM 593 CZ ARG A 37 25.516 15.603 23.930 1.00 0.00 C ATOM 594 NH1 ARG A 37 24.380 16.243 23.880 1.00 0.00 N1+ ATOM 595 NH2 ARG A 37 25.568 14.341 23.602 1.00 0.00 N ATOM 0 H ARG A 37 28.545 17.395 28.828 1.00 0.00 H new ATOM 0 HA ARG A 37 30.670 16.873 27.061 1.00 0.00 H new ATOM 0 HB2 ARG A 37 28.414 15.801 26.979 1.00 0.00 H new ATOM 0 HB3 ARG A 37 27.701 17.330 26.503 1.00 0.00 H new ATOM 0 HG2 ARG A 37 29.043 17.380 24.433 1.00 0.00 H new ATOM 0 HG3 ARG A 37 29.946 15.963 24.933 1.00 0.00 H new ATOM 0 HD2 ARG A 37 28.209 15.257 23.358 1.00 0.00 H new ATOM 0 HD3 ARG A 37 27.808 14.628 24.944 1.00 0.00 H new ATOM 0 HE ARG A 37 26.569 17.220 24.576 1.00 0.00 H new ATOM 0 HH11 ARG A 37 24.339 17.230 24.135 1.00 0.00 H new ATOM 0 HH12 ARG A 37 23.533 15.757 23.586 1.00 0.00 H new ATOM 0 HH21 ARG A 37 26.456 13.840 23.640 1.00 0.00 H new ATOM 0 HH22 ARG A 37 24.721 13.855 23.308 1.00 0.00 H new ATOM 609 N LYS A 38 29.170 19.788 26.665 1.00 0.00 N ATOM 610 CA LYS A 38 29.310 21.093 26.031 1.00 0.00 C ATOM 611 C LYS A 38 30.640 21.735 26.410 1.00 0.00 C ATOM 612 O LYS A 38 31.299 22.359 25.578 1.00 0.00 O ATOM 613 CB LYS A 38 28.160 22.008 26.457 1.00 0.00 C ATOM 614 CG LYS A 38 26.855 21.513 25.832 1.00 0.00 C ATOM 615 CD LYS A 38 25.704 22.427 26.259 1.00 0.00 C ATOM 616 CE LYS A 38 24.399 21.938 25.627 1.00 0.00 C ATOM 617 NZ LYS A 38 23.279 22.825 26.051 1.00 0.00 N1+ ATOM 0 H LYS A 38 28.387 19.712 27.314 1.00 0.00 H new ATOM 0 HA LYS A 38 29.282 20.954 24.950 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.074 22.019 27.544 1.00 0.00 H new ATOM 0 HB3 LYS A 38 28.361 23.032 26.142 1.00 0.00 H new ATOM 0 HG2 LYS A 38 26.941 21.503 24.745 1.00 0.00 H new ATOM 0 HG3 LYS A 38 26.655 20.488 26.146 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.614 22.432 27.345 1.00 0.00 H new ATOM 0 HD3 LYS A 38 25.907 23.453 25.951 1.00 0.00 H new ATOM 0 HE2 LYS A 38 24.486 21.938 24.540 1.00 0.00 H new ATOM 0 HE3 LYS A 38 24.198 20.910 25.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 22.392 22.493 25.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 23.192 22.803 27.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 23.471 23.799 25.740 1.00 0.00 H new ATOM 631 N ALA A 39 31.030 21.579 27.671 1.00 0.00 N ATOM 632 CA ALA A 39 32.285 22.149 28.149 1.00 0.00 C ATOM 633 C ALA A 39 33.467 21.560 27.387 1.00 0.00 C ATOM 634 O ALA A 39 34.411 22.269 27.043 1.00 0.00 O ATOM 635 CB ALA A 39 32.449 21.871 29.644 1.00 0.00 C ATOM 0 H ALA A 39 30.500 21.067 28.376 1.00 0.00 H new ATOM 0 HA ALA A 39 32.260 23.226 27.980 1.00 0.00 H new ATOM 0 HB1 ALA A 39 33.388 22.300 29.993 1.00 0.00 H new ATOM 0 HB2 ALA A 39 31.620 22.320 30.191 1.00 0.00 H new ATOM 0 HB3 ALA A 39 32.456 20.795 29.815 1.00 0.00 H new ATOM 641 N LEU A 40 33.409 20.256 27.129 1.00 0.00 N ATOM 642 CA LEU A 40 34.482 19.582 26.407 1.00 0.00 C ATOM 643 C LEU A 40 34.610 20.144 24.994 1.00 0.00 C ATOM 644 O LEU A 40 35.716 20.322 24.484 1.00 0.00 O ATOM 645 CB LEU A 40 34.200 18.079 26.335 1.00 0.00 C ATOM 646 CG LEU A 40 34.321 17.447 27.731 1.00 0.00 C ATOM 647 CD1 LEU A 40 33.816 16.000 27.668 1.00 0.00 C ATOM 648 CD2 LEU A 40 35.786 17.464 28.211 1.00 0.00 C ATOM 0 H LEU A 40 32.637 19.650 27.407 1.00 0.00 H new ATOM 0 HA LEU A 40 35.417 19.751 26.941 1.00 0.00 H new ATOM 0 HB2 LEU A 40 33.200 17.908 25.936 1.00 0.00 H new ATOM 0 HB3 LEU A 40 34.902 17.603 25.650 1.00 0.00 H new ATOM 0 HG LEU A 40 33.722 18.023 28.436 1.00 0.00 H new ATOM 0 HD11 LEU A 40 33.898 15.543 28.654 1.00 0.00 H new ATOM 0 HD12 LEU A 40 32.774 15.992 27.350 1.00 0.00 H new ATOM 0 HD13 LEU A 40 34.417 15.435 26.955 1.00 0.00 H new ATOM 0 HD21 LEU A 40 35.850 17.012 29.201 1.00 0.00 H new ATOM 0 HD22 LEU A 40 36.404 16.899 27.514 1.00 0.00 H new ATOM 0 HD23 LEU A 40 36.141 18.493 28.258 1.00 0.00 H new ATOM 660 N GLU A 41 33.470 20.417 24.367 1.00 0.00 N ATOM 661 CA GLU A 41 33.466 20.957 23.012 1.00 0.00 C ATOM 662 C GLU A 41 34.145 22.323 22.976 1.00 0.00 C ATOM 663 O GLU A 41 34.879 22.637 22.038 1.00 0.00 O ATOM 664 CB GLU A 41 32.029 21.085 22.507 1.00 0.00 C ATOM 665 CG GLU A 41 31.447 19.692 22.261 1.00 0.00 C ATOM 666 CD GLU A 41 29.963 19.798 21.922 1.00 0.00 C ATOM 667 OE1 GLU A 41 29.409 20.869 22.108 1.00 0.00 O ATOM 668 OE2 GLU A 41 29.404 18.807 21.483 1.00 0.00 O1- ATOM 0 H GLU A 41 32.544 20.275 24.771 1.00 0.00 H new ATOM 0 HA GLU A 41 34.019 20.274 22.367 1.00 0.00 H new ATOM 0 HB2 GLU A 41 31.422 21.620 23.237 1.00 0.00 H new ATOM 0 HB3 GLU A 41 32.007 21.668 21.586 1.00 0.00 H new ATOM 0 HG2 GLU A 41 31.981 19.205 21.445 1.00 0.00 H new ATOM 0 HG3 GLU A 41 31.583 19.071 23.146 1.00 0.00 H new