USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 77 hydrogens (19 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 3 THR OG1 : rot 180:sc= 0.102 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0117 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 92:sc= 0.0715 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.0469 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -29.309 -12.797 -44.644 1.00 0.00 C HETATM 2 O ACE A 1 -30.443 -12.442 -44.966 1.00 0.00 O HETATM 3 CH3 ACE A 1 -28.893 -14.262 -44.734 1.00 0.00 C HETATM 0 H1 ACE A 1 -28.048 -14.359 -45.416 1.00 0.00 H new HETATM 0 H2 ACE A 1 -28.604 -14.620 -43.746 1.00 0.00 H new HETATM 0 H3 ACE A 1 -29.729 -14.855 -45.105 1.00 0.00 H new ATOM 7 N PRO A 2 -28.413 -11.952 -44.212 1.00 0.00 N ATOM 8 CA PRO A 2 -28.677 -10.494 -44.070 1.00 0.00 C ATOM 9 C PRO A 2 -29.408 -9.924 -45.283 1.00 0.00 C ATOM 10 O PRO A 2 -30.567 -9.520 -45.187 1.00 0.00 O ATOM 11 CB PRO A 2 -27.281 -9.865 -43.929 1.00 0.00 C ATOM 12 CG PRO A 2 -26.285 -10.985 -44.000 1.00 0.00 C ATOM 13 CD PRO A 2 -27.049 -12.293 -43.813 1.00 0.00 C ATOM 0 HA PRO A 2 -29.324 -10.284 -43.218 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.103 -9.140 -44.723 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -27.193 -9.330 -42.983 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -25.768 -10.977 -44.959 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -25.525 -10.871 -43.227 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -26.637 -13.090 -44.432 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -27.007 -12.638 -42.780 1.00 0.00 H new ATOM 21 N THR A 3 -28.722 -9.895 -46.421 1.00 0.00 N ATOM 22 CA THR A 3 -29.317 -9.373 -47.645 1.00 0.00 C ATOM 23 C THR A 3 -30.047 -10.478 -48.401 1.00 0.00 C ATOM 24 O THR A 3 -31.266 -10.432 -48.564 1.00 0.00 O ATOM 25 CB THR A 3 -28.229 -8.773 -48.540 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.951 -9.134 -48.034 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.362 -7.250 -48.557 1.00 0.00 C ATOM 0 H THR A 3 -27.762 -10.224 -46.521 1.00 0.00 H new ATOM 0 HA THR A 3 -30.035 -8.598 -47.375 1.00 0.00 H new ATOM 0 HB THR A 3 -28.340 -9.155 -49.555 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.253 -8.753 -48.606 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.587 -6.824 -49.194 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.343 -6.975 -48.945 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.251 -6.864 -47.544 1.00 0.00 H new ATOM 35 N THR A 4 -29.293 -11.472 -48.860 1.00 0.00 N ATOM 36 CA THR A 4 -29.880 -12.585 -49.597 1.00 0.00 C ATOM 37 C THR A 4 -29.061 -13.856 -49.390 1.00 0.00 C ATOM 38 O THR A 4 -28.169 -13.900 -48.542 1.00 0.00 O ATOM 39 CB THR A 4 -29.938 -12.251 -51.089 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.520 -10.907 -51.288 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.369 -12.423 -51.598 1.00 0.00 C ATOM 0 H THR A 4 -28.282 -11.530 -48.736 1.00 0.00 H new ATOM 0 HA THR A 4 -30.890 -12.752 -49.223 1.00 0.00 H new ATOM 0 HB THR A 4 -29.278 -12.923 -51.638 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.555 -10.692 -52.243 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.408 -12.185 -52.661 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.688 -13.454 -51.445 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.033 -11.753 -51.051 1.00 0.00 H new ATOM 49 N THR A 5 -29.369 -14.887 -50.171 1.00 0.00 N ATOM 50 CA THR A 5 -28.657 -16.154 -50.063 1.00 0.00 C ATOM 51 C THR A 5 -28.579 -16.842 -51.422 1.00 0.00 C ATOM 52 O THR A 5 -29.403 -16.597 -52.303 1.00 0.00 O ATOM 53 CB THR A 5 -29.367 -17.071 -49.065 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.735 -17.131 -49.403 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.233 -16.501 -47.652 1.00 0.00 C ATOM 0 H THR A 5 -30.102 -14.870 -50.880 1.00 0.00 H new ATOM 0 HA THR A 5 -27.645 -15.951 -49.712 1.00 0.00 H new ATOM 0 HB THR A 5 -28.920 -18.065 -49.099 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.740 -17.158 -46.945 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.178 -16.429 -47.387 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.685 -15.510 -47.615 1.00 0.00 H new ATOM 62 N PRO A 6 -27.606 -17.694 -51.601 1.00 0.00 N ATOM 63 CA PRO A 6 -27.403 -18.437 -52.874 1.00 0.00 C ATOM 64 C PRO A 6 -28.711 -18.999 -53.424 1.00 0.00 C ATOM 65 O PRO A 6 -29.411 -19.747 -52.742 1.00 0.00 O ATOM 66 CB PRO A 6 -26.434 -19.572 -52.506 1.00 0.00 C ATOM 67 CG PRO A 6 -26.130 -19.431 -51.042 1.00 0.00 C ATOM 68 CD PRO A 6 -26.593 -18.043 -50.607 1.00 0.00 C ATOM 0 HA PRO A 6 -27.015 -17.788 -53.659 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.881 -20.544 -52.715 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.521 -19.507 -53.098 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.643 -20.203 -50.468 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.063 -19.554 -50.859 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.008 -18.056 -49.599 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.770 -17.328 -50.604 1.00 0.00 H new ATOM 76 N LEU A 7 -29.034 -18.632 -54.659 1.00 0.00 N ATOM 77 CA LEU A 7 -30.258 -19.109 -55.291 1.00 0.00 C ATOM 78 C LEU A 7 -30.136 -20.585 -55.655 1.00 0.00 C ATOM 79 O LEU A 7 -29.107 -21.024 -56.169 1.00 0.00 O ATOM 80 CB LEU A 7 -30.547 -18.293 -56.553 1.00 0.00 C ATOM 81 CG LEU A 7 -31.742 -18.899 -57.291 1.00 0.00 C ATOM 82 CD1 LEU A 7 -32.660 -17.779 -57.783 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.242 -19.709 -58.488 1.00 0.00 C ATOM 0 H LEU A 7 -28.470 -18.010 -55.239 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.079 -18.988 -54.584 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.757 -17.257 -56.288 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -29.671 -18.285 -57.202 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.295 -19.551 -56.614 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -33.511 -18.211 -58.309 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -33.016 -17.199 -56.931 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.108 -17.127 -58.460 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.092 -20.142 -59.015 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -30.690 -19.056 -59.164 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -30.587 -20.507 -58.139 1.00 0.00 H new ATOM 95 N LYS A 8 -31.190 -21.347 -55.383 1.00 0.00 N ATOM 96 CA LYS A 8 -31.189 -22.773 -55.687 1.00 0.00 C ATOM 97 C LYS A 8 -31.450 -23.006 -57.170 1.00 0.00 C ATOM 98 O LYS A 8 -30.572 -23.481 -57.889 1.00 0.00 O ATOM 99 CB LYS A 8 -32.262 -23.483 -54.859 1.00 0.00 C ATOM 100 CG LYS A 8 -32.647 -22.611 -53.664 1.00 0.00 C ATOM 101 CD LYS A 8 -33.427 -23.449 -52.649 1.00 0.00 C ATOM 102 CE LYS A 8 -34.703 -23.985 -53.303 1.00 0.00 C ATOM 103 NZ LYS A 8 -35.663 -24.408 -52.244 1.00 0.00 N ATOM 0 H LYS A 8 -32.050 -21.004 -54.956 1.00 0.00 H new ATOM 0 HA LYS A 8 -30.209 -23.178 -55.436 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -33.139 -23.681 -55.475 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -31.890 -24.448 -54.514 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -31.752 -22.198 -53.199 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -33.252 -21.767 -53.996 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -32.812 -24.276 -52.295 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -33.679 -22.844 -51.778 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -35.153 -23.216 -53.931 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -34.466 -24.828 -53.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -36.530 -24.772 -52.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -35.232 -25.154 -51.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -35.898 -23.593 -51.643 1.00 0.00 H new HETATM 117 N NH2 A 9 -32.613 -22.696 -57.675 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.844 -19.434 -49.041 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.999 -18.391 -49.977 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.447 -18.400 -50.469 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.641 -17.367 -51.481 1.00 10.00 N HETATM 125 C3 A2G A 10 -33.381 -18.155 -49.281 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.728 -18.345 -49.691 1.00 10.00 O HETATM 127 C4 A2G A 10 -33.045 -19.138 -48.158 1.00 10.00 C HETATM 128 O4 A2G A 10 -33.407 -20.453 -48.556 1.00 10.00 O HETATM 129 C5 A2G A 10 -31.545 -19.088 -47.867 1.00 10.00 C HETATM 130 C6 A2G A 10 -31.197 -20.098 -46.772 1.00 10.00 C HETATM 131 O6 A2G A 10 -30.817 -19.406 -45.593 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.125 -17.665 -52.682 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.435 -18.808 -53.015 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.203 -16.513 -53.678 1.00 10.00 C HETATM 0 HO4 A2G A 10 -32.630 -20.901 -48.952 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.993 -19.274 -49.524 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.401 -16.400 -51.263 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.848 -15.730 -53.279 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.204 -16.110 -53.847 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.613 -16.875 -54.621 1.00 10.00 H new HETATM 0 H6 A2G A 10 -30.385 -20.745 -47.104 1.00 10.00 H new HETATM 0 H5 A2G A 10 -31.271 -18.085 -47.539 1.00 10.00 H new HETATM 0 H4 A2G A 10 -33.598 -18.865 -47.259 1.00 10.00 H new HETATM 0 H3 A2G A 10 -33.252 -17.134 -48.921 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.673 -19.368 -50.917 1.00 10.00 H new HETATM 0 H15 A2G A 10 -30.596 -20.053 -44.891 1.00 10.00 H new HETATM 0 H14 A2G A 10 -32.054 -20.740 -46.569 1.00 10.00 H new