USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 115 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 15 LYS NZ :NH3+ -162:sc= -0.516 (180deg=-1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 225 N LYS A 15 1.867 2.426 -7.268 1.00 32.42 N ATOM 226 CA LYS A 15 3.253 2.645 -7.662 1.00 24.42 C ATOM 227 C LYS A 15 3.626 4.119 -7.545 1.00 53.22 C ATOM 228 O LYS A 15 4.802 4.467 -7.445 1.00 45.31 O ATOM 229 CB LYS A 15 3.480 2.162 -9.096 1.00 52.44 C ATOM 230 CG LYS A 15 2.935 3.111 -10.150 1.00 43.31 C ATOM 231 CD LYS A 15 3.989 4.110 -10.599 1.00 61.44 C ATOM 232 CE LYS A 15 3.478 5.539 -10.507 1.00 11.24 C ATOM 233 NZ LYS A 15 3.208 6.120 -11.851 1.00 72.10 N ATOM 0 HA LYS A 15 3.890 2.073 -6.988 1.00 24.42 H new ATOM 0 HB2 LYS A 15 4.549 2.025 -9.260 1.00 52.44 H new ATOM 0 HB3 LYS A 15 3.011 1.186 -9.220 1.00 52.44 H new ATOM 0 HG2 LYS A 15 2.585 2.539 -11.009 1.00 43.31 H new ATOM 0 HG3 LYS A 15 2.073 3.645 -9.750 1.00 43.31 H new ATOM 0 HD2 LYS A 15 4.881 4.001 -9.982 1.00 61.44 H new ATOM 0 HD3 LYS A 15 4.283 3.893 -11.626 1.00 61.44 H new ATOM 0 HE2 LYS A 15 2.565 5.560 -9.912 1.00 11.24 H new ATOM 0 HE3 LYS A 15 4.212 6.154 -9.986 1.00 11.24 H new ATOM 0 HZ1 LYS A 15 3.160 7.156 -11.778 1.00 72.10 H new ATOM 0 HZ2 LYS A 15 3.972 5.854 -12.504 1.00 72.10 H new ATOM 0 HZ3 LYS A 15 2.303 5.756 -12.211 1.00 72.10 H new ATOM 247 N LYS A 16 2.616 4.983 -7.557 1.00 72.54 N ATOM 248 CA LYS A 16 2.836 6.420 -7.450 1.00 72.13 C ATOM 249 C LYS A 16 3.128 6.819 -6.008 1.00 5.54 C ATOM 250 O LYS A 16 3.944 7.706 -5.752 1.00 72.14 O ATOM 251 CB LYS A 16 1.613 7.184 -7.964 1.00 62.52 C ATOM 252 CG LYS A 16 1.903 8.049 -9.179 1.00 33.53 C ATOM 253 CD LYS A 16 0.957 7.733 -10.326 1.00 3.52 C ATOM 254 CE LYS A 16 -0.496 7.917 -9.917 1.00 11.13 C ATOM 255 NZ LYS A 16 -1.223 8.826 -10.845 1.00 50.53 N ATOM 0 H LYS A 16 1.636 4.712 -7.640 1.00 72.54 H new ATOM 0 HA LYS A 16 3.701 6.677 -8.062 1.00 72.13 H new ATOM 0 HB2 LYS A 16 0.828 6.470 -8.215 1.00 62.52 H new ATOM 0 HB3 LYS A 16 1.226 7.814 -7.163 1.00 62.52 H new ATOM 0 HG2 LYS A 16 1.810 9.101 -8.909 1.00 33.53 H new ATOM 0 HG3 LYS A 16 2.932 7.892 -9.501 1.00 33.53 H new ATOM 0 HD2 LYS A 16 1.182 8.380 -11.174 1.00 3.52 H new ATOM 0 HD3 LYS A 16 1.116 6.707 -10.658 1.00 3.52 H new ATOM 0 HE2 LYS A 16 -0.993 6.947 -9.896 1.00 11.13 H new ATOM 0 HE3 LYS A 16 -0.540 8.320 -8.905 1.00 11.13 H new ATOM 0 HZ1 LYS A 16 -2.210 8.925 -10.532 1.00 50.53 H new ATOM 0 HZ2 LYS A 16 -0.765 9.760 -10.847 1.00 50.53 H new ATOM 0 HZ3 LYS A 16 -1.203 8.429 -11.806 1.00 50.53 H new ATOM 269 N ARG A 17 2.459 6.159 -5.068 1.00 43.21 N ATOM 270 CA ARG A 17 2.648 6.446 -3.651 1.00 63.12 C ATOM 271 C ARG A 17 4.034 6.007 -3.188 1.00 4.10 C ATOM 272 O ARG A 17 4.635 6.634 -2.314 1.00 72.15 O ATOM 273 CB ARG A 17 1.574 5.743 -2.819 1.00 64.31 C ATOM 274 CG ARG A 17 1.792 4.244 -2.685 1.00 11.40 C ATOM 275 CD ARG A 17 0.471 3.496 -2.589 1.00 5.22 C ATOM 276 NE ARG A 17 0.073 3.264 -1.203 1.00 4.41 N ATOM 277 CZ ARG A 17 -1.045 2.638 -0.854 1.00 61.04 C ATOM 278 NH1 ARG A 17 -1.871 2.183 -1.786 1.00 34.33 N ATOM 279 NH2 ARG A 17 -1.338 2.465 0.428 1.00 10.42 N ATOM 0 H ARG A 17 1.781 5.422 -5.262 1.00 43.21 H new ATOM 0 HA ARG A 17 2.561 7.523 -3.509 1.00 63.12 H new ATOM 0 HB2 ARG A 17 1.547 6.188 -1.824 1.00 64.31 H new ATOM 0 HB3 ARG A 17 0.600 5.921 -3.274 1.00 64.31 H new ATOM 0 HG2 ARG A 17 2.357 3.879 -3.543 1.00 11.40 H new ATOM 0 HG3 ARG A 17 2.392 4.040 -1.798 1.00 11.40 H new ATOM 0 HD2 ARG A 17 -0.306 4.066 -3.099 1.00 5.22 H new ATOM 0 HD3 ARG A 17 0.557 2.540 -3.106 1.00 5.22 H new ATOM 0 HE ARG A 17 0.688 3.601 -0.462 1.00 4.41 H new ATOM 0 HH11 ARG A 17 -1.648 2.314 -2.773 1.00 34.33 H new ATOM 0 HH12 ARG A 17 -2.729 1.702 -1.516 1.00 34.33 H new ATOM 0 HH21 ARG A 17 -0.704 2.813 1.147 1.00 10.42 H new ATOM 0 HH22 ARG A 17 -2.197 1.984 0.694 1.00 10.42 H new ATOM 293 N ILE A 18 4.536 4.927 -3.778 1.00 55.43 N ATOM 294 CA ILE A 18 5.850 4.406 -3.426 1.00 63.24 C ATOM 295 C ILE A 18 6.955 5.164 -4.154 1.00 63.11 C ATOM 296 O ILE A 18 8.094 5.219 -3.690 1.00 61.30 O ATOM 297 CB ILE A 18 5.968 2.906 -3.758 1.00 1.35 C ATOM 298 CG1 ILE A 18 5.892 2.688 -5.270 1.00 44.21 C ATOM 299 CG2 ILE A 18 4.876 2.120 -3.048 1.00 71.11 C ATOM 300 CD1 ILE A 18 5.980 1.234 -5.676 1.00 20.41 C ATOM 0 H ILE A 18 4.052 4.396 -4.502 1.00 55.43 H new ATOM 0 HA ILE A 18 5.966 4.543 -2.351 1.00 63.24 H new ATOM 0 HB ILE A 18 6.935 2.546 -3.407 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.956 3.105 -5.642 1.00 44.21 H new ATOM 0 HG13 ILE A 18 6.700 3.240 -5.750 1.00 44.21 H new ATOM 0 HG21 ILE A 18 4.972 1.062 -3.292 1.00 71.11 H new ATOM 0 HG22 ILE A 18 4.973 2.254 -1.971 1.00 71.11 H new ATOM 0 HG23 ILE A 18 3.899 2.480 -3.372 1.00 71.11 H new ATOM 0 HD11 ILE A 18 5.919 1.155 -6.761 1.00 20.41 H new ATOM 0 HD12 ILE A 18 6.928 0.818 -5.334 1.00 20.41 H new ATOM 0 HD13 ILE A 18 5.157 0.680 -5.225 1.00 20.41 H new ATOM 312 N SER A 19 6.611 5.749 -5.297 1.00 15.13 N ATOM 313 CA SER A 19 7.574 6.503 -6.090 1.00 53.24 C ATOM 314 C SER A 19 8.059 7.734 -5.330 1.00 62.32 C ATOM 315 O SER A 19 9.060 8.348 -5.698 1.00 12.11 O ATOM 316 CB SER A 19 6.950 6.926 -7.422 1.00 32.41 C ATOM 317 OG SER A 19 6.717 8.323 -7.455 1.00 50.04 O ATOM 0 H SER A 19 5.672 5.715 -5.694 1.00 15.13 H new ATOM 0 HA SER A 19 8.430 5.857 -6.286 1.00 53.24 H new ATOM 0 HB2 SER A 19 7.611 6.645 -8.242 1.00 32.41 H new ATOM 0 HB3 SER A 19 6.011 6.394 -7.572 1.00 32.41 H new ATOM 0 HG SER A 19 6.320 8.568 -8.317 1.00 50.04 H new ATOM 323 N GLU A 20 7.342 8.087 -4.268 1.00 72.51 N ATOM 324 CA GLU A 20 7.699 9.244 -3.456 1.00 52.13 C ATOM 325 C GLU A 20 8.723 8.866 -2.390 1.00 70.12 C ATOM 326 O GLU A 20 9.681 9.599 -2.146 1.00 73.53 O ATOM 327 CB GLU A 20 6.452 9.835 -2.795 1.00 20.24 C ATOM 328 CG GLU A 20 6.385 11.351 -2.867 1.00 3.14 C ATOM 329 CD GLU A 20 5.426 11.942 -1.851 1.00 61.35 C ATOM 330 OE1 GLU A 20 5.573 11.638 -0.649 1.00 53.12 O ATOM 331 OE2 GLU A 20 4.529 12.708 -2.260 1.00 52.31 O ATOM 0 H GLU A 20 6.511 7.589 -3.950 1.00 72.51 H new ATOM 0 HA GLU A 20 8.143 9.993 -4.112 1.00 52.13 H new ATOM 0 HB2 GLU A 20 5.566 9.418 -3.273 1.00 20.24 H new ATOM 0 HB3 GLU A 20 6.425 9.528 -1.750 1.00 20.24 H new ATOM 0 HG2 GLU A 20 7.381 11.763 -2.704 1.00 3.14 H new ATOM 0 HG3 GLU A 20 6.077 11.650 -3.869 1.00 3.14 H new ATOM 338 N GLY A 21 8.513 7.716 -1.757 1.00 75.31 N ATOM 339 CA GLY A 21 9.424 7.260 -0.724 1.00 63.11 C ATOM 340 C GLY A 21 10.636 6.549 -1.293 1.00 62.10 C ATOM 341 O GLY A 21 11.739 6.662 -0.756 1.00 73.24 O ATOM 0 H GLY A 21 7.728 7.092 -1.941 1.00 75.31 H new ATOM 0 HA2 GLY A 21 9.752 8.113 -0.131 1.00 63.11 H new ATOM 0 HA3 GLY A 21 8.895 6.587 -0.049 1.00 63.11 H new ATOM 345 N ILE A 22 10.432 5.814 -2.381 1.00 22.32 N ATOM 346 CA ILE A 22 11.517 5.081 -3.022 1.00 4.42 C ATOM 347 C ILE A 22 12.428 6.021 -3.804 1.00 2.50 C ATOM 348 O ILE A 22 13.579 5.692 -4.090 1.00 73.33 O ATOM 349 CB ILE A 22 10.979 3.996 -3.973 1.00 43.43 C ATOM 350 CG1 ILE A 22 12.072 2.970 -4.281 1.00 55.02 C ATOM 351 CG2 ILE A 22 10.461 4.627 -5.257 1.00 11.41 C ATOM 352 CD1 ILE A 22 11.617 1.863 -5.207 1.00 1.41 C ATOM 0 H ILE A 22 9.526 5.710 -2.837 1.00 22.32 H new ATOM 0 HA ILE A 22 12.089 4.603 -2.226 1.00 4.42 H new ATOM 0 HB ILE A 22 10.151 3.482 -3.484 1.00 43.43 H new ATOM 0 HG12 ILE A 22 12.923 3.482 -4.730 1.00 55.02 H new ATOM 0 HG13 ILE A 22 12.421 2.531 -3.346 1.00 55.02 H new ATOM 0 HG21 ILE A 22 10.084 3.848 -5.919 1.00 11.41 H new ATOM 0 HG22 ILE A 22 9.656 5.323 -5.021 1.00 11.41 H new ATOM 0 HG23 ILE A 22 11.271 5.163 -5.752 1.00 11.41 H new ATOM 0 HD11 ILE A 22 12.442 1.173 -5.382 1.00 1.41 H new ATOM 0 HD12 ILE A 22 10.785 1.326 -4.751 1.00 1.41 H new ATOM 0 HD13 ILE A 22 11.296 2.292 -6.156 1.00 1.41 H new ATOM 364 N ALA A 23 11.906 7.195 -4.145 1.00 73.22 N ATOM 365 CA ALA A 23 12.673 8.185 -4.891 1.00 32.22 C ATOM 366 C ALA A 23 13.765 8.800 -4.023 1.00 1.31 C ATOM 367 O ALA A 23 14.870 9.067 -4.496 1.00 63.11 O ATOM 368 CB ALA A 23 11.752 9.269 -5.431 1.00 33.21 C ATOM 0 H ALA A 23 10.955 7.484 -3.916 1.00 73.22 H new ATOM 0 HA ALA A 23 13.153 7.681 -5.730 1.00 32.22 H new ATOM 0 HB1 ALA A 23 12.338 10.001 -5.986 1.00 33.21 H new ATOM 0 HB2 ALA A 23 11.011 8.821 -6.093 1.00 33.21 H new ATOM 0 HB3 ALA A 23 11.246 9.763 -4.602 1.00 33.21 H new ATOM 374 N ILE A 24 13.449 9.024 -2.752 1.00 13.01 N ATOM 375 CA ILE A 24 14.404 9.608 -1.819 1.00 21.13 C ATOM 376 C ILE A 24 15.238 8.528 -1.138 1.00 35.34 C ATOM 377 O ILE A 24 16.374 8.769 -0.733 1.00 43.40 O ATOM 378 CB ILE A 24 13.696 10.450 -0.741 1.00 72.20 C ATOM 379 CG1 ILE A 24 12.860 9.550 0.172 1.00 1.52 C ATOM 380 CG2 ILE A 24 12.822 11.514 -1.389 1.00 63.42 C ATOM 381 CD1 ILE A 24 12.137 10.305 1.266 1.00 24.11 C ATOM 0 H ILE A 24 12.539 8.810 -2.345 1.00 13.01 H new ATOM 0 HA ILE A 24 15.059 10.256 -2.402 1.00 21.13 H new ATOM 0 HB ILE A 24 14.453 10.949 -0.135 1.00 72.20 H new ATOM 0 HG12 ILE A 24 12.129 9.012 -0.432 1.00 1.52 H new ATOM 0 HG13 ILE A 24 13.510 8.802 0.626 1.00 1.52 H new ATOM 0 HG21 ILE A 24 12.328 12.101 -0.614 1.00 63.42 H new ATOM 0 HG22 ILE A 24 13.441 12.170 -2.002 1.00 63.42 H new ATOM 0 HG23 ILE A 24 12.070 11.035 -2.016 1.00 63.42 H new ATOM 0 HD11 ILE A 24 11.565 9.605 1.874 1.00 24.11 H new ATOM 0 HD12 ILE A 24 12.864 10.821 1.894 1.00 24.11 H new ATOM 0 HD13 ILE A 24 11.461 11.034 0.819 1.00 24.11 H new ATOM 393 N ALA A 25 14.665 7.335 -1.016 1.00 34.31 N ATOM 394 CA ALA A 25 15.356 6.216 -0.387 1.00 72.15 C ATOM 395 C ALA A 25 16.508 5.724 -1.257 1.00 73.22 C ATOM 396 O ALA A 25 17.558 5.332 -0.748 1.00 62.54 O ATOM 397 CB ALA A 25 14.380 5.082 -0.109 1.00 63.12 C ATOM 0 H ALA A 25 13.724 7.119 -1.345 1.00 34.31 H new ATOM 0 HA ALA A 25 15.772 6.563 0.559 1.00 72.15 H new ATOM 0 HB1 ALA A 25 14.910 4.253 0.361 1.00 63.12 H new ATOM 0 HB2 ALA A 25 13.593 5.434 0.558 1.00 63.12 H new ATOM 0 HB3 ALA A 25 13.937 4.745 -1.046 1.00 63.12 H new ATOM 403 N ILE A 26 16.303 5.747 -2.570 1.00 24.21 N ATOM 404 CA ILE A 26 17.326 5.303 -3.510 1.00 14.25 C ATOM 405 C ILE A 26 18.259 6.448 -3.887 1.00 41.23 C ATOM 406 O ILE A 26 19.415 6.226 -4.246 1.00 2.11 O ATOM 407 CB ILE A 26 16.699 4.723 -4.791 1.00 33.20 C ATOM 408 CG1 ILE A 26 15.797 3.534 -4.451 1.00 2.23 C ATOM 409 CG2 ILE A 26 17.786 4.307 -5.771 1.00 34.21 C ATOM 410 CD1 ILE A 26 16.489 2.465 -3.634 1.00 42.40 C ATOM 0 H ILE A 26 15.439 6.068 -3.007 1.00 24.21 H new ATOM 0 HA ILE A 26 17.898 4.522 -3.009 1.00 14.25 H new ATOM 0 HB ILE A 26 16.089 5.495 -5.261 1.00 33.20 H new ATOM 0 HG12 ILE A 26 14.927 3.894 -3.902 1.00 2.23 H new ATOM 0 HG13 ILE A 26 15.429 3.091 -5.376 1.00 2.23 H new ATOM 0 HG21 ILE A 26 17.327 3.899 -6.672 1.00 34.21 H new ATOM 0 HG22 ILE A 26 18.391 5.175 -6.033 1.00 34.21 H new ATOM 0 HG23 ILE A 26 18.420 3.549 -5.311 1.00 34.21 H new ATOM 0 HD11 ILE A 26 15.790 1.654 -3.430 1.00 42.40 H new ATOM 0 HD12 ILE A 26 17.343 2.078 -4.190 1.00 42.40 H new ATOM 0 HD13 ILE A 26 16.833 2.893 -2.692 1.00 42.40 H new ATOM 422 N GLN A 27 17.749 7.673 -3.802 1.00 63.33 N ATOM 423 CA GLN A 27 18.538 8.853 -4.134 1.00 65.03 C ATOM 424 C GLN A 27 19.792 8.931 -3.269 1.00 31.11 C ATOM 425 O GLN A 27 20.774 9.573 -3.638 1.00 64.41 O ATOM 426 CB GLN A 27 17.700 10.120 -3.954 1.00 65.12 C ATOM 427 CG GLN A 27 18.488 11.404 -4.158 1.00 52.22 C ATOM 428 CD GLN A 27 17.730 12.429 -4.979 1.00 0.34 C ATOM 429 OE1 GLN A 27 18.050 12.669 -6.143 1.00 61.02 O ATOM 430 NE2 GLN A 27 16.718 13.041 -4.374 1.00 43.00 N ATOM 0 H GLN A 27 16.794 7.874 -3.506 1.00 63.33 H new ATOM 0 HA GLN A 27 18.843 8.773 -5.177 1.00 65.03 H new ATOM 0 HB2 GLN A 27 16.868 10.098 -4.658 1.00 65.12 H new ATOM 0 HB3 GLN A 27 17.270 10.122 -2.952 1.00 65.12 H new ATOM 0 HG2 GLN A 27 18.735 11.833 -3.187 1.00 52.22 H new ATOM 0 HG3 GLN A 27 19.431 11.172 -4.653 1.00 52.22 H new ATOM 0 HE21 GLN A 27 16.487 12.811 -3.407 1.00 43.00 H new ATOM 0 HE22 GLN A 27 16.172 13.741 -4.876 1.00 43.00 H new