USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 89 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 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -169:sc= -0.013 (180deg=-0.139) USER MOD Single : A 28 ASN : amide:sc= -0.733 X(o=-0.73,f=-0.44) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 309 N PHE A 19 13.072 -12.646 -24.136 1.00 34.51 N ATOM 310 CA PHE A 19 13.454 -11.487 -24.933 1.00 13.42 C ATOM 311 C PHE A 19 12.361 -11.133 -25.937 1.00 53.30 C ATOM 312 O PHE A 19 11.556 -11.981 -26.320 1.00 10.21 O ATOM 313 CB PHE A 19 14.769 -11.756 -25.667 1.00 73.51 C ATOM 314 CG PHE A 19 14.628 -12.714 -26.816 1.00 41.51 C ATOM 315 CD1 PHE A 19 14.497 -14.074 -26.590 1.00 21.14 C ATOM 316 CD2 PHE A 19 14.628 -12.253 -28.123 1.00 14.42 C ATOM 317 CE1 PHE A 19 14.367 -14.958 -27.645 1.00 1.43 C ATOM 318 CE2 PHE A 19 14.498 -13.131 -29.182 1.00 34.13 C ATOM 319 CZ PHE A 19 14.368 -14.485 -28.942 1.00 65.35 C ATOM 0 HA PHE A 19 13.590 -10.642 -24.258 1.00 13.42 H new ATOM 0 HB2 PHE A 19 15.169 -10.812 -26.038 1.00 73.51 H new ATOM 0 HB3 PHE A 19 15.496 -12.154 -24.959 1.00 73.51 H new ATOM 0 HD1 PHE A 19 14.496 -14.449 -25.577 1.00 21.14 H new ATOM 0 HD2 PHE A 19 14.731 -11.195 -28.316 1.00 14.42 H new ATOM 0 HE1 PHE A 19 14.265 -16.016 -27.455 1.00 1.43 H new ATOM 0 HE2 PHE A 19 14.498 -12.759 -30.196 1.00 34.13 H new ATOM 0 HZ PHE A 19 14.267 -15.173 -29.768 1.00 65.35 H new ATOM 329 N GLY A 20 12.339 -9.872 -26.359 1.00 72.14 N ATOM 330 CA GLY A 20 11.341 -9.427 -27.314 1.00 51.04 C ATOM 331 C GLY A 20 10.197 -8.684 -26.654 1.00 12.04 C ATOM 332 O GLY A 20 9.028 -8.996 -26.884 1.00 42.20 O ATOM 0 H GLY A 20 12.994 -9.151 -26.057 1.00 72.14 H new ATOM 0 HA2 GLY A 20 11.813 -8.779 -28.052 1.00 51.04 H new ATOM 0 HA3 GLY A 20 10.948 -10.289 -27.852 1.00 51.04 H new ATOM 336 N LYS A 21 10.532 -7.699 -25.828 1.00 10.52 N ATOM 337 CA LYS A 21 9.525 -6.908 -25.130 1.00 73.22 C ATOM 338 C LYS A 21 10.175 -5.799 -24.310 1.00 25.23 C ATOM 339 O LYS A 21 9.631 -4.702 -24.189 1.00 25.41 O ATOM 340 CB LYS A 21 8.684 -7.805 -24.219 1.00 23.44 C ATOM 341 CG LYS A 21 9.509 -8.606 -23.225 1.00 74.05 C ATOM 342 CD LYS A 21 9.679 -7.860 -21.913 1.00 33.24 C ATOM 343 CE LYS A 21 9.032 -8.610 -20.758 1.00 0.11 C ATOM 344 NZ LYS A 21 8.737 -7.710 -19.609 1.00 34.24 N ATOM 0 H LYS A 21 11.494 -7.429 -25.625 1.00 10.52 H new ATOM 0 HA LYS A 21 8.877 -6.450 -25.877 1.00 73.22 H new ATOM 0 HB2 LYS A 21 7.971 -7.188 -23.673 1.00 23.44 H new ATOM 0 HB3 LYS A 21 8.104 -8.492 -24.835 1.00 23.44 H new ATOM 0 HG2 LYS A 21 9.026 -9.565 -23.039 1.00 74.05 H new ATOM 0 HG3 LYS A 21 10.489 -8.820 -23.653 1.00 74.05 H new ATOM 0 HD2 LYS A 21 10.740 -7.719 -21.708 1.00 33.24 H new ATOM 0 HD3 LYS A 21 9.236 -6.868 -21.997 1.00 33.24 H new ATOM 0 HE2 LYS A 21 8.108 -9.077 -21.100 1.00 0.11 H new ATOM 0 HE3 LYS A 21 9.693 -9.413 -20.430 1.00 0.11 H new ATOM 0 HZ1 LYS A 21 8.297 -8.258 -18.843 1.00 34.24 H new ATOM 0 HZ2 LYS A 21 9.621 -7.284 -19.266 1.00 34.24 H new ATOM 0 HZ3 LYS A 21 8.086 -6.959 -19.915 1.00 34.24 H new ATOM 358 N GLY A 22 11.345 -6.092 -23.749 1.00 33.45 N ATOM 359 CA GLY A 22 12.051 -5.109 -22.948 1.00 73.10 C ATOM 360 C GLY A 22 13.395 -5.613 -22.463 1.00 64.53 C ATOM 361 O GLY A 22 14.345 -4.842 -22.333 1.00 11.34 O ATOM 0 H GLY A 22 11.816 -6.993 -23.835 1.00 33.45 H new ATOM 0 HA2 GLY A 22 12.197 -4.203 -23.536 1.00 73.10 H new ATOM 0 HA3 GLY A 22 11.437 -4.836 -22.089 1.00 73.10 H new ATOM 365 N ALA A 23 13.476 -6.912 -22.194 1.00 64.43 N ATOM 366 CA ALA A 23 14.715 -7.519 -21.721 1.00 53.24 C ATOM 367 C ALA A 23 15.870 -7.219 -22.670 1.00 42.22 C ATOM 368 O ALA A 23 16.837 -6.555 -22.295 1.00 41.02 O ATOM 369 CB ALA A 23 14.538 -9.021 -21.560 1.00 24.42 C ATOM 0 H ALA A 23 12.699 -7.564 -22.295 1.00 64.43 H new ATOM 0 HA ALA A 23 14.956 -7.086 -20.750 1.00 53.24 H new ATOM 0 HB1 ALA A 23 15.470 -9.461 -21.206 1.00 24.42 H new ATOM 0 HB2 ALA A 23 13.746 -9.219 -20.837 1.00 24.42 H new ATOM 0 HB3 ALA A 23 14.270 -9.461 -22.521 1.00 24.42 H new ATOM 375 N ILE A 24 15.764 -7.712 -23.899 1.00 73.33 N ATOM 376 CA ILE A 24 16.800 -7.496 -24.901 1.00 60.12 C ATOM 377 C ILE A 24 16.750 -6.073 -25.445 1.00 42.54 C ATOM 378 O ILE A 24 17.772 -5.509 -25.837 1.00 65.32 O ATOM 379 CB ILE A 24 16.666 -8.487 -26.073 1.00 12.32 C ATOM 380 CG1 ILE A 24 17.902 -8.418 -26.972 1.00 10.32 C ATOM 381 CG2 ILE A 24 15.405 -8.193 -26.873 1.00 24.12 C ATOM 382 CD1 ILE A 24 19.173 -8.870 -26.287 1.00 51.51 C ATOM 0 H ILE A 24 14.971 -8.264 -24.225 1.00 73.33 H new ATOM 0 HA ILE A 24 17.757 -7.660 -24.406 1.00 60.12 H new ATOM 0 HB ILE A 24 16.590 -9.497 -25.669 1.00 12.32 H new ATOM 0 HG12 ILE A 24 17.735 -9.036 -27.854 1.00 10.32 H new ATOM 0 HG13 ILE A 24 18.031 -7.393 -27.320 1.00 10.32 H new ATOM 0 HG21 ILE A 24 15.324 -8.901 -27.698 1.00 24.12 H new ATOM 0 HG22 ILE A 24 14.533 -8.288 -26.226 1.00 24.12 H new ATOM 0 HG23 ILE A 24 15.454 -7.179 -27.269 1.00 24.12 H new ATOM 0 HD11 ILE A 24 20.008 -8.795 -26.983 1.00 51.51 H new ATOM 0 HD12 ILE A 24 19.364 -8.237 -25.421 1.00 51.51 H new ATOM 0 HD13 ILE A 24 19.063 -9.905 -25.963 1.00 51.51 H new ATOM 394 N LYS A 25 15.554 -5.494 -25.465 1.00 61.34 N ATOM 395 CA LYS A 25 15.369 -4.135 -25.958 1.00 42.43 C ATOM 396 C LYS A 25 16.166 -3.139 -25.121 1.00 20.31 C ATOM 397 O LYS A 25 16.914 -2.322 -25.657 1.00 72.54 O ATOM 398 CB LYS A 25 13.885 -3.760 -25.939 1.00 64.52 C ATOM 399 CG LYS A 25 12.996 -4.763 -26.653 1.00 60.44 C ATOM 400 CD LYS A 25 13.457 -4.999 -28.082 1.00 31.30 C ATOM 401 CE LYS A 25 13.421 -3.716 -28.898 1.00 63.31 C ATOM 402 NZ LYS A 25 12.039 -3.178 -29.025 1.00 12.20 N ATOM 0 H LYS A 25 14.697 -5.946 -25.145 1.00 61.34 H new ATOM 0 HA LYS A 25 15.734 -4.095 -26.984 1.00 42.43 H new ATOM 0 HB2 LYS A 25 13.555 -3.667 -24.904 1.00 64.52 H new ATOM 0 HB3 LYS A 25 13.760 -2.781 -26.403 1.00 64.52 H new ATOM 0 HG2 LYS A 25 13.000 -5.707 -26.108 1.00 60.44 H new ATOM 0 HG3 LYS A 25 11.968 -4.401 -26.656 1.00 60.44 H new ATOM 0 HD2 LYS A 25 14.471 -5.400 -28.077 1.00 31.30 H new ATOM 0 HD3 LYS A 25 12.820 -5.748 -28.552 1.00 31.30 H new ATOM 0 HE2 LYS A 25 14.060 -2.968 -28.428 1.00 63.31 H new ATOM 0 HE3 LYS A 25 13.830 -3.905 -29.891 1.00 63.31 H new ATOM 0 HZ1 LYS A 25 12.026 -2.417 -29.734 1.00 12.20 H new ATOM 0 HZ2 LYS A 25 11.396 -3.939 -29.322 1.00 12.20 H new ATOM 0 HZ3 LYS A 25 11.728 -2.801 -28.107 1.00 12.20 H new ATOM 416 N GLU A 26 16.001 -3.215 -23.804 1.00 23.10 N ATOM 417 CA GLU A 26 16.707 -2.320 -22.894 1.00 34.52 C ATOM 418 C GLU A 26 18.163 -2.746 -22.733 1.00 2.13 C ATOM 419 O GLU A 26 18.950 -2.068 -22.073 1.00 40.14 O ATOM 420 CB GLU A 26 16.016 -2.298 -21.528 1.00 64.24 C ATOM 421 CG GLU A 26 16.316 -3.519 -20.675 1.00 2.12 C ATOM 422 CD GLU A 26 15.228 -3.801 -19.658 1.00 34.24 C ATOM 423 OE1 GLU A 26 14.875 -2.877 -18.895 1.00 52.13 O ATOM 424 OE2 GLU A 26 14.729 -4.945 -19.624 1.00 31.45 O ATOM 0 H GLU A 26 15.386 -3.886 -23.344 1.00 23.10 H new ATOM 0 HA GLU A 26 16.685 -1.317 -23.321 1.00 34.52 H new ATOM 0 HB2 GLU A 26 16.325 -1.403 -20.988 1.00 64.24 H new ATOM 0 HB3 GLU A 26 14.939 -2.224 -21.676 1.00 64.24 H new ATOM 0 HG2 GLU A 26 16.438 -4.388 -21.321 1.00 2.12 H new ATOM 0 HG3 GLU A 26 17.263 -3.372 -20.157 1.00 2.12 H new ATOM 431 N GLY A 27 18.515 -3.875 -23.340 1.00 74.25 N ATOM 432 CA GLY A 27 19.875 -4.373 -23.252 1.00 40.23 C ATOM 433 C GLY A 27 20.717 -3.975 -24.449 1.00 14.14 C ATOM 434 O GLY A 27 21.856 -3.536 -24.296 1.00 32.40 O ATOM 0 H GLY A 27 17.882 -4.454 -23.892 1.00 74.25 H new ATOM 0 HA2 GLY A 27 20.340 -3.993 -22.342 1.00 40.23 H new ATOM 0 HA3 GLY A 27 19.856 -5.460 -23.170 1.00 40.23 H new ATOM 438 N ASN A 28 20.155 -4.130 -25.643 1.00 52.21 N ATOM 439 CA ASN A 28 20.863 -3.785 -26.871 1.00 35.41 C ATOM 440 C ASN A 28 20.923 -2.272 -27.058 1.00 25.54 C ATOM 441 O ASN A 28 21.898 -1.740 -27.589 1.00 2.24 O ATOM 442 CB ASN A 28 20.178 -4.432 -28.077 1.00 64.20 C ATOM 443 CG ASN A 28 19.037 -3.591 -28.615 1.00 2.55 C ATOM 444 OD1 ASN A 28 19.144 -2.991 -29.684 1.00 51.33 O ATOM 445 ND2 ASN A 28 17.937 -3.542 -27.872 1.00 61.43 N ATOM 0 H ASN A 28 19.212 -4.492 -25.787 1.00 52.21 H new ATOM 0 HA ASN A 28 21.882 -4.164 -26.793 1.00 35.41 H new ATOM 0 HB2 ASN A 28 20.913 -4.590 -28.867 1.00 64.20 H new ATOM 0 HB3 ASN A 28 19.799 -5.414 -27.793 1.00 64.20 H new ATOM 0 HD21 ASN A 28 17.137 -2.991 -28.182 1.00 61.43 H new ATOM 0 HD22 ASN A 28 17.893 -4.056 -26.992 1.00 61.43 H new ATOM 452 N LYS A 29 19.875 -1.585 -26.617 1.00 5.23 N ATOM 453 CA LYS A 29 19.809 -0.133 -26.732 1.00 52.15 C ATOM 454 C LYS A 29 20.680 0.538 -25.676 1.00 25.24 C ATOM 455 O LYS A 29 21.103 1.682 -25.841 1.00 45.02 O ATOM 456 CB LYS A 29 18.361 0.344 -26.593 1.00 45.51 C ATOM 457 CG LYS A 29 17.858 0.350 -25.160 1.00 42.10 C ATOM 458 CD LYS A 29 16.351 0.534 -25.099 1.00 42.30 C ATOM 459 CE LYS A 29 15.953 1.506 -23.999 1.00 54.32 C ATOM 460 NZ LYS A 29 15.882 2.908 -24.497 1.00 4.25 N ATOM 0 H LYS A 29 19.059 -2.011 -26.176 1.00 5.23 H new ATOM 0 HA LYS A 29 20.185 0.146 -27.716 1.00 52.15 H new ATOM 0 HB2 LYS A 29 18.278 1.351 -27.003 1.00 45.51 H new ATOM 0 HB3 LYS A 29 17.716 -0.298 -27.193 1.00 45.51 H new ATOM 0 HG2 LYS A 29 18.131 -0.586 -24.674 1.00 42.10 H new ATOM 0 HG3 LYS A 29 18.346 1.151 -24.605 1.00 42.10 H new ATOM 0 HD2 LYS A 29 15.989 0.901 -26.059 1.00 42.30 H new ATOM 0 HD3 LYS A 29 15.872 -0.430 -24.925 1.00 42.30 H new ATOM 0 HE2 LYS A 29 14.985 1.216 -23.591 1.00 54.32 H new ATOM 0 HE3 LYS A 29 16.674 1.446 -23.183 1.00 54.32 H new ATOM 0 HZ1 LYS A 29 15.608 3.540 -23.718 1.00 4.25 H new ATOM 0 HZ2 LYS A 29 16.812 3.194 -24.863 1.00 4.25 H new ATOM 0 HZ3 LYS A 29 15.176 2.971 -25.258 1.00 4.25 H new ATOM 474 N ASP A 30 20.946 -0.182 -24.591 1.00 1.30 N ATOM 475 CA ASP A 30 21.770 0.343 -23.508 1.00 51.11 C ATOM 476 C ASP A 30 23.248 0.074 -23.770 1.00 63.35 C ATOM 477 O ASP A 30 24.098 0.330 -22.917 1.00 63.43 O ATOM 478 CB ASP A 30 21.354 -0.280 -22.174 1.00 41.35 C ATOM 479 CG ASP A 30 20.150 0.409 -21.564 1.00 55.52 C ATOM 480 OD1 ASP A 30 19.271 0.859 -22.330 1.00 62.23 O ATOM 481 OD2 ASP A 30 20.085 0.499 -20.321 1.00 34.25 O ATOM 0 H ASP A 30 20.603 -1.130 -24.438 1.00 1.30 H new ATOM 0 HA ASP A 30 21.619 1.421 -23.460 1.00 51.11 H new ATOM 0 HB2 ASP A 30 21.127 -1.336 -22.324 1.00 41.35 H new ATOM 0 HB3 ASP A 30 22.190 -0.230 -21.476 1.00 41.35 H new