USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 90 hydrogens (33 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 151:sc= -0.846 (180deg=-1.49) USER MOD Single : A 10 A2G O3 : rot 95:sc= 0.0542 USER MOD Single : A 10 A2G O4 : rot 95:sc= 0.0745 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0173 USER MOD Single : A 11 A2G O3 : rot 96:sc= 0.0519 USER MOD Single : A 11 A2G O4 : rot 132:sc= 0.786 USER MOD Single : A 11 A2G O6 : rot 30:sc= 0.996 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.628 -53.256 -18.273 1.00 0.00 C HETATM 2 O ACE A 1 0.316 -53.447 -17.506 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.893 -52.552 -17.797 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.050 -51.648 -18.386 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.748 -53.218 -17.919 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.787 -52.286 -16.745 1.00 0.00 H new ATOM 7 N PRO A 2 -0.598 -53.643 -19.519 1.00 0.00 N ATOM 8 CA PRO A 2 0.567 -54.342 -20.123 1.00 0.00 C ATOM 9 C PRO A 2 1.891 -53.687 -19.736 1.00 0.00 C ATOM 10 O PRO A 2 1.917 -52.555 -19.251 1.00 0.00 O ATOM 11 CB PRO A 2 0.333 -54.239 -21.639 1.00 0.00 C ATOM 12 CG PRO A 2 -0.950 -53.486 -21.835 1.00 0.00 C ATOM 13 CD PRO A 2 -1.674 -53.453 -20.491 1.00 0.00 C ATOM 0 HA PRO A 2 0.640 -55.372 -19.775 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.161 -53.722 -22.123 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.271 -55.230 -22.088 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.750 -52.474 -22.188 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.567 -53.971 -22.591 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.191 -52.506 -20.337 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.423 -54.241 -20.419 1.00 0.00 H new ATOM 21 N THR A 3 2.987 -54.407 -19.951 1.00 0.00 N ATOM 22 CA THR A 3 4.308 -53.887 -19.619 1.00 0.00 C ATOM 23 C THR A 3 5.333 -54.324 -20.661 1.00 0.00 C ATOM 24 O THR A 3 5.142 -55.322 -21.355 1.00 0.00 O ATOM 25 CB THR A 3 4.736 -54.390 -18.238 1.00 0.00 C ATOM 26 OG1 THR A 3 4.894 -55.791 -18.298 1.00 0.00 O ATOM 27 CG2 THR A 3 3.656 -54.059 -17.208 1.00 0.00 C ATOM 0 H THR A 3 2.987 -55.345 -20.351 1.00 0.00 H new ATOM 0 HA THR A 3 4.257 -52.798 -19.609 1.00 0.00 H new ATOM 0 HB THR A 3 5.671 -53.911 -17.948 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.966 -54.419 -16.227 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.510 -52.980 -17.168 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.721 -54.542 -17.493 1.00 0.00 H new ATOM 34 N THR A 4 6.421 -53.568 -20.765 1.00 0.00 N ATOM 35 CA THR A 4 7.471 -53.887 -21.727 1.00 0.00 C ATOM 36 C THR A 4 8.665 -54.525 -21.025 1.00 0.00 C ATOM 37 O THR A 4 8.721 -54.577 -19.796 1.00 0.00 O ATOM 38 CB THR A 4 7.920 -52.615 -22.450 1.00 0.00 C ATOM 39 OG1 THR A 4 8.169 -51.614 -21.487 1.00 0.00 O ATOM 40 CG2 THR A 4 6.814 -52.134 -23.389 1.00 0.00 C ATOM 0 H THR A 4 6.599 -52.737 -20.201 1.00 0.00 H new ATOM 0 HA THR A 4 7.071 -54.595 -22.453 1.00 0.00 H new ATOM 0 HB THR A 4 8.820 -52.822 -23.029 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.140 -51.228 -23.901 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.599 -52.909 -24.125 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.914 -51.921 -22.812 1.00 0.00 H new ATOM 47 N THR A 5 9.620 -55.009 -21.813 1.00 0.00 N ATOM 48 CA THR A 5 10.808 -55.644 -21.256 1.00 0.00 C ATOM 49 C THR A 5 11.836 -54.594 -20.847 1.00 0.00 C ATOM 50 O THR A 5 11.675 -53.407 -21.133 1.00 0.00 O ATOM 51 CB THR A 5 11.426 -56.592 -22.286 1.00 0.00 C ATOM 52 OG1 THR A 5 12.579 -55.987 -22.853 1.00 0.00 O ATOM 53 CG2 THR A 5 10.407 -56.884 -23.389 1.00 0.00 C ATOM 0 H THR A 5 9.595 -54.974 -22.832 1.00 0.00 H new ATOM 0 HA THR A 5 10.513 -56.210 -20.373 1.00 0.00 H new ATOM 0 HB THR A 5 11.708 -57.525 -21.798 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.976 -56.594 -23.512 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.848 -57.559 -24.122 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.523 -57.349 -22.953 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.123 -55.952 -23.878 1.00 0.00 H new ATOM 61 N PRO A 6 12.882 -55.013 -20.189 1.00 0.00 N ATOM 62 CA PRO A 6 13.970 -54.107 -19.734 1.00 0.00 C ATOM 63 C PRO A 6 14.881 -53.685 -20.883 1.00 0.00 C ATOM 64 O PRO A 6 15.580 -54.511 -21.470 1.00 0.00 O ATOM 65 CB PRO A 6 14.748 -54.932 -18.697 1.00 0.00 C ATOM 66 CG PRO A 6 14.071 -56.268 -18.602 1.00 0.00 C ATOM 67 CD PRO A 6 13.143 -56.399 -19.806 1.00 0.00 C ATOM 0 HA PRO A 6 13.573 -53.178 -19.324 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.789 -55.048 -18.999 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.750 -54.431 -17.729 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.808 -57.071 -18.597 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.507 -56.347 -17.673 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.613 -56.957 -20.616 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.223 -56.924 -19.548 1.00 0.00 H new ATOM 75 N LEU A 7 14.868 -52.394 -21.200 1.00 0.00 N ATOM 76 CA LEU A 7 15.697 -51.874 -22.280 1.00 0.00 C ATOM 77 C LEU A 7 17.159 -51.815 -21.854 1.00 0.00 C ATOM 78 O LEU A 7 17.732 -50.734 -21.711 1.00 0.00 O ATOM 79 CB LEU A 7 15.222 -50.475 -22.676 1.00 0.00 C ATOM 80 CG LEU A 7 13.990 -50.588 -23.576 1.00 0.00 C ATOM 81 CD1 LEU A 7 14.396 -51.180 -24.926 1.00 0.00 C ATOM 82 CD2 LEU A 7 12.957 -51.501 -22.911 1.00 0.00 C ATOM 0 H LEU A 7 14.296 -51.694 -20.728 1.00 0.00 H new ATOM 0 HA LEU A 7 15.607 -52.544 -23.135 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.982 -49.895 -21.785 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.018 -49.943 -23.197 1.00 0.00 H new ATOM 0 HG LEU A 7 13.559 -49.598 -23.728 1.00 0.00 H new ATOM 0 HD11 LEU A 7 13.518 -51.260 -25.567 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.133 -50.532 -25.400 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.826 -52.170 -24.775 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.078 -51.583 -23.551 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.389 -52.490 -22.760 1.00 0.00 H new ATOM 0 HD23 LEU A 7 12.667 -51.081 -21.948 1.00 0.00 H new ATOM 94 N LYS A 8 17.759 -52.983 -21.650 1.00 0.00 N ATOM 95 CA LYS A 8 19.156 -53.052 -21.239 1.00 0.00 C ATOM 96 C LYS A 8 19.763 -54.399 -21.623 1.00 0.00 C ATOM 97 O LYS A 8 19.236 -55.091 -22.494 1.00 0.00 O ATOM 98 CB LYS A 8 19.266 -52.854 -19.726 1.00 0.00 C ATOM 99 CG LYS A 8 18.252 -53.755 -19.018 1.00 0.00 C ATOM 100 CD LYS A 8 18.732 -54.045 -17.595 1.00 0.00 C ATOM 101 CE LYS A 8 18.991 -52.726 -16.864 1.00 0.00 C ATOM 102 NZ LYS A 8 17.875 -51.778 -17.140 1.00 0.00 N ATOM 0 H LYS A 8 17.303 -53.889 -21.762 1.00 0.00 H new ATOM 0 HA LYS A 8 19.704 -52.260 -21.750 1.00 0.00 H new ATOM 0 HB2 LYS A 8 20.276 -53.091 -19.390 1.00 0.00 H new ATOM 0 HB3 LYS A 8 19.082 -51.810 -19.471 1.00 0.00 H new ATOM 0 HG2 LYS A 8 17.276 -53.271 -18.992 1.00 0.00 H new ATOM 0 HG3 LYS A 8 18.131 -54.687 -19.569 1.00 0.00 H new ATOM 0 HD2 LYS A 8 17.983 -54.629 -17.059 1.00 0.00 H new ATOM 0 HD3 LYS A 8 19.643 -54.643 -17.622 1.00 0.00 H new ATOM 0 HE2 LYS A 8 19.076 -52.903 -15.792 1.00 0.00 H new ATOM 0 HE3 LYS A 8 19.937 -52.296 -17.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 17.762 -51.131 -16.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 18.089 -51.230 -17.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 16.993 -52.311 -17.282 1.00 0.00 H new HETATM 116 N NH2 A 9 20.844 -54.813 -21.023 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.660 -56.006 -16.787 1.00 0.00 O HETATM 121 C1 A2G A 10 6.235 -56.190 -18.118 1.00 0.00 C HETATM 122 C2 A2G A 10 6.338 -57.680 -18.450 1.00 0.00 C HETATM 123 N2 A2G A 10 5.913 -57.919 -19.824 1.00 0.00 N HETATM 124 C3 A2G A 10 5.458 -58.472 -17.481 1.00 0.00 C HETATM 125 O3 A2G A 10 5.648 -59.863 -17.699 1.00 0.00 O HETATM 126 C4 A2G A 10 5.842 -58.125 -16.042 1.00 0.00 C HETATM 127 O4 A2G A 10 7.156 -58.589 -15.776 1.00 0.00 O HETATM 128 C5 A2G A 10 5.790 -56.607 -15.853 1.00 0.00 C HETATM 129 C6 A2G A 10 6.258 -56.245 -14.442 1.00 0.00 C HETATM 130 O6 A2G A 10 5.548 -57.029 -13.494 1.00 0.00 O HETATM 131 C7 A2G A 10 6.711 -58.529 -20.695 1.00 0.00 C HETATM 132 O7 A2G A 10 7.840 -58.924 -20.406 1.00 0.00 O HETATM 133 C8 A2G A 10 6.162 -58.698 -22.107 1.00 0.00 C HETATM 0 HO4 A2G A 10 7.796 -57.861 -15.923 1.00 0.00 H new HETATM 0 HO3 A2G A 10 6.317 -60.204 -17.070 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.987 -57.613 -20.122 1.00 0.00 H new HETATM 0 H8B A2G A 10 5.247 -59.289 -22.073 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.946 -57.718 -22.533 1.00 0.00 H new HETATM 0 H8 A2G A 10 6.900 -59.208 -22.726 1.00 0.00 H new HETATM 0 H6 A2G A 10 6.090 -55.185 -14.252 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.769 -56.255 -15.999 1.00 0.00 H new HETATM 0 H4 A2G A 10 5.143 -58.602 -15.355 1.00 0.00 H new HETATM 0 H3 A2G A 10 4.412 -58.216 -17.649 1.00 0.00 H new HETATM 0 H2 A2G A 10 7.374 -58.004 -18.348 1.00 0.00 H new HETATM 0 H15 A2G A 10 5.848 -56.800 -12.590 1.00 0.00 H new HETATM 0 H14 A2G A 10 7.329 -56.421 -14.346 1.00 0.00 H new HETATM 148 O A2G A 11 9.423 -50.122 -22.773 1.00 0.00 O HETATM 149 C1 A2G A 11 9.423 -50.993 -21.664 1.00 0.00 C HETATM 150 C2 A2G A 11 9.731 -50.170 -20.411 1.00 0.00 C HETATM 151 N2 A2G A 11 9.751 -51.033 -19.236 1.00 0.00 N HETATM 152 C3 A2G A 11 8.666 -49.083 -20.247 1.00 0.00 C HETATM 153 O3 A2G A 11 9.025 -48.231 -19.170 1.00 0.00 O HETATM 154 C4 A2G A 11 8.569 -48.260 -21.536 1.00 0.00 C HETATM 155 O4 A2G A 11 9.768 -47.522 -21.716 1.00 0.00 O HETATM 156 C5 A2G A 11 8.362 -49.194 -22.732 1.00 0.00 C HETATM 157 C6 A2G A 11 8.372 -48.382 -24.028 1.00 0.00 C HETATM 158 O6 A2G A 11 9.712 -48.057 -24.373 1.00 0.00 O HETATM 159 C7 A2G A 11 10.849 -51.167 -18.500 1.00 0.00 C HETATM 160 O7 A2G A 11 11.901 -50.582 -18.754 1.00 0.00 O HETATM 161 C8 A2G A 11 10.751 -52.119 -17.313 1.00 0.00 C HETATM 0 HO4 A2G A 11 10.092 -47.643 -22.633 1.00 0.00 H new HETATM 0 HO3 A2G A 11 9.494 -47.444 -19.518 1.00 0.00 H new HETATM 0 HN2 A2G A 11 8.907 -51.543 -18.974 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.973 -51.773 -16.632 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.503 -53.119 -17.668 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.706 -52.146 -16.789 1.00 0.00 H new HETATM 0 H6 A2G A 11 7.786 -47.471 -23.904 1.00 0.00 H new HETATM 0 H5 A2G A 11 7.407 -49.710 -22.630 1.00 0.00 H new HETATM 0 H4 A2G A 11 7.724 -47.575 -21.463 1.00 0.00 H new HETATM 0 H3 A2G A 11 7.702 -49.548 -20.041 1.00 0.00 H new HETATM 0 H2 A2G A 11 10.711 -49.705 -20.516 1.00 0.00 H new HETATM 0 H15 A2G A 11 10.314 -48.756 -24.042 1.00 0.00 H new HETATM 0 H14 A2G A 11 7.907 -48.953 -24.831 1.00 0.00 H new