USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=7 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= -0.389 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 85:sc= 0.054 USER MOD Single : A 10 A2G O4 : rot 85:sc= 0.0598 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0757 USER MOD Single : A 11 A2G O3 : rot 94:sc= 0.0492 USER MOD Single : A 11 A2G O4 : rot 119:sc= 1.06 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.943 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.013 -52.472 -19.872 1.00 0.00 C HETATM 2 O ACE A 1 0.772 -52.806 -18.985 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.229 -51.607 -19.559 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.173 -50.680 -20.130 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.138 -52.145 -19.829 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.247 -51.376 -18.494 1.00 0.00 H new ATOM 7 N PRO A 2 0.151 -52.834 -21.116 1.00 0.00 N ATOM 8 CA PRO A 2 1.290 -53.677 -21.570 1.00 0.00 C ATOM 9 C PRO A 2 2.617 -53.220 -20.968 1.00 0.00 C ATOM 10 O PRO A 2 3.050 -52.088 -21.185 1.00 0.00 O ATOM 11 CB PRO A 2 1.300 -53.515 -23.099 1.00 0.00 C ATOM 12 CG PRO A 2 0.175 -52.587 -23.449 1.00 0.00 C ATOM 13 CD PRO A 2 -0.731 -52.481 -22.226 1.00 0.00 C ATOM 0 HA PRO A 2 1.173 -54.714 -21.255 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.254 -53.110 -23.438 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.171 -54.480 -23.590 1.00 0.00 H new ATOM 0 HG2 PRO A 2 0.560 -51.606 -23.727 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.381 -52.966 -24.306 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.136 -51.475 -22.113 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.580 -53.161 -22.296 1.00 0.00 H new ATOM 21 N THR A 3 3.254 -54.106 -20.211 1.00 0.00 N ATOM 22 CA THR A 3 4.529 -53.782 -19.582 1.00 0.00 C ATOM 23 C THR A 3 5.689 -54.290 -20.432 1.00 0.00 C ATOM 24 O THR A 3 5.483 -54.954 -21.448 1.00 0.00 O ATOM 25 CB THR A 3 4.600 -54.413 -18.189 1.00 0.00 C ATOM 26 OG1 THR A 3 4.589 -55.817 -18.329 1.00 0.00 O ATOM 27 CG2 THR A 3 3.383 -53.990 -17.365 1.00 0.00 C ATOM 0 H THR A 3 2.912 -55.047 -20.019 1.00 0.00 H new ATOM 0 HA THR A 3 4.605 -52.698 -19.494 1.00 0.00 H new ATOM 0 HB THR A 3 5.510 -54.085 -17.686 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.439 -54.442 -16.375 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.369 -52.904 -17.268 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.473 -54.322 -17.864 1.00 0.00 H new ATOM 34 N THR A 4 6.909 -53.974 -20.009 1.00 0.00 N ATOM 35 CA THR A 4 8.095 -54.404 -20.741 1.00 0.00 C ATOM 36 C THR A 4 9.166 -54.905 -19.776 1.00 0.00 C ATOM 37 O THR A 4 9.158 -54.566 -18.593 1.00 0.00 O ATOM 38 CB THR A 4 8.652 -53.240 -21.565 1.00 0.00 C ATOM 39 OG1 THR A 4 8.359 -52.033 -20.894 1.00 0.00 O ATOM 40 CG2 THR A 4 7.987 -53.215 -22.941 1.00 0.00 C ATOM 0 H THR A 4 7.102 -53.426 -19.170 1.00 0.00 H new ATOM 0 HA THR A 4 7.812 -55.218 -21.408 1.00 0.00 H new ATOM 0 HB THR A 4 9.729 -53.359 -21.686 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.387 -52.385 -23.523 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.189 -54.152 -23.460 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.911 -53.090 -22.823 1.00 0.00 H new ATOM 47 N THR A 5 10.087 -55.713 -20.290 1.00 0.00 N ATOM 48 CA THR A 5 11.160 -56.255 -19.466 1.00 0.00 C ATOM 49 C THR A 5 12.296 -55.246 -19.332 1.00 0.00 C ATOM 50 O THR A 5 12.425 -54.329 -20.143 1.00 0.00 O ATOM 51 CB THR A 5 11.694 -57.548 -20.087 1.00 0.00 C ATOM 52 OG1 THR A 5 13.115 -57.508 -20.110 1.00 0.00 O ATOM 53 CG2 THR A 5 11.161 -57.690 -21.513 1.00 0.00 C ATOM 0 H THR A 5 10.112 -56.005 -21.267 1.00 0.00 H new ATOM 0 HA THR A 5 10.759 -56.467 -18.475 1.00 0.00 H new ATOM 0 HB THR A 5 11.364 -58.401 -19.493 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.459 -58.336 -20.506 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.542 -58.611 -21.954 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.072 -57.721 -21.493 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.489 -56.839 -22.110 1.00 0.00 H new ATOM 61 N PRO A 6 13.112 -55.402 -18.327 1.00 0.00 N ATOM 62 CA PRO A 6 14.262 -54.494 -18.067 1.00 0.00 C ATOM 63 C PRO A 6 15.040 -54.176 -19.341 1.00 0.00 C ATOM 64 O PRO A 6 15.762 -55.024 -19.866 1.00 0.00 O ATOM 65 CB PRO A 6 15.141 -55.264 -17.069 1.00 0.00 C ATOM 66 CG PRO A 6 14.461 -56.575 -16.805 1.00 0.00 C ATOM 67 CD PRO A 6 13.031 -56.464 -17.325 1.00 0.00 C ATOM 0 HA PRO A 6 13.932 -53.529 -17.682 1.00 0.00 H new ATOM 0 HB2 PRO A 6 16.139 -55.423 -17.477 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.261 -54.699 -16.145 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.988 -57.388 -17.305 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.465 -56.801 -15.739 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.689 -57.402 -17.762 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.333 -56.211 -16.527 1.00 0.00 H new ATOM 75 N LEU A 7 14.886 -52.952 -19.832 1.00 0.00 N ATOM 76 CA LEU A 7 15.579 -52.533 -21.046 1.00 0.00 C ATOM 77 C LEU A 7 17.059 -52.300 -20.764 1.00 0.00 C ATOM 78 O LEU A 7 17.568 -52.682 -19.710 1.00 0.00 O ATOM 79 CB LEU A 7 14.951 -51.249 -21.589 1.00 0.00 C ATOM 80 CG LEU A 7 13.526 -51.536 -22.062 1.00 0.00 C ATOM 81 CD1 LEU A 7 12.664 -50.287 -21.876 1.00 0.00 C ATOM 82 CD2 LEU A 7 13.549 -51.922 -23.543 1.00 0.00 C ATOM 0 H LEU A 7 14.292 -52.236 -19.413 1.00 0.00 H new ATOM 0 HA LEU A 7 15.483 -53.325 -21.789 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.941 -50.482 -20.815 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.548 -50.861 -22.414 1.00 0.00 H new ATOM 0 HG LEU A 7 13.108 -52.356 -21.478 1.00 0.00 H new ATOM 0 HD11 LEU A 7 11.648 -50.492 -22.214 1.00 0.00 H new ATOM 0 HD12 LEU A 7 12.647 -50.010 -20.822 1.00 0.00 H new ATOM 0 HD13 LEU A 7 13.081 -49.467 -22.460 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.533 -52.127 -23.881 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.967 -51.102 -24.126 1.00 0.00 H new ATOM 0 HD23 LEU A 7 14.163 -52.813 -23.677 1.00 0.00 H new ATOM 94 N LYS A 8 17.745 -51.670 -21.713 1.00 0.00 N ATOM 95 CA LYS A 8 19.167 -51.390 -21.555 1.00 0.00 C ATOM 96 C LYS A 8 19.583 -50.214 -22.433 1.00 0.00 C ATOM 97 O LYS A 8 20.641 -50.250 -23.062 1.00 0.00 O ATOM 98 CB LYS A 8 19.988 -52.626 -21.932 1.00 0.00 C ATOM 99 CG LYS A 8 19.748 -52.968 -23.404 1.00 0.00 C ATOM 100 CD LYS A 8 19.986 -54.463 -23.626 1.00 0.00 C ATOM 101 CE LYS A 8 18.680 -55.226 -23.409 1.00 0.00 C ATOM 102 NZ LYS A 8 18.954 -56.692 -23.410 1.00 0.00 N ATOM 0 H LYS A 8 17.343 -51.346 -22.593 1.00 0.00 H new ATOM 0 HA LYS A 8 19.354 -51.134 -20.512 1.00 0.00 H new ATOM 0 HB2 LYS A 8 21.048 -52.438 -21.759 1.00 0.00 H new ATOM 0 HB3 LYS A 8 19.707 -53.469 -21.301 1.00 0.00 H new ATOM 0 HG2 LYS A 8 18.729 -52.705 -23.688 1.00 0.00 H new ATOM 0 HG3 LYS A 8 20.416 -52.385 -24.038 1.00 0.00 H new ATOM 0 HD2 LYS A 8 20.357 -54.637 -24.636 1.00 0.00 H new ATOM 0 HD3 LYS A 8 20.750 -54.826 -22.939 1.00 0.00 H new ATOM 0 HE2 LYS A 8 18.227 -54.931 -22.463 1.00 0.00 H new ATOM 0 HE3 LYS A 8 17.967 -54.978 -24.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 18.065 -57.211 -23.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 19.368 -56.967 -24.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 19.620 -56.921 -22.645 1.00 0.00 H new HETATM 116 N NH2 A 9 18.809 -49.167 -22.513 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.136 -56.325 -16.657 1.00 0.00 O HETATM 121 C1 A2G A 10 5.839 -56.398 -18.033 1.00 0.00 C HETATM 122 C2 A2G A 10 5.788 -57.874 -18.433 1.00 0.00 C HETATM 123 N2 A2G A 10 5.489 -57.997 -19.855 1.00 0.00 N HETATM 124 C3 A2G A 10 4.713 -58.581 -17.607 1.00 0.00 C HETATM 125 O3 A2G A 10 4.747 -59.975 -17.878 1.00 0.00 O HETATM 126 C4 A2G A 10 4.978 -58.346 -16.118 1.00 0.00 C HETATM 127 O4 A2G A 10 6.186 -58.992 -15.744 1.00 0.00 O HETATM 128 C5 A2G A 10 5.100 -56.843 -15.853 1.00 0.00 C HETATM 129 C6 A2G A 10 5.452 -56.606 -14.384 1.00 0.00 C HETATM 130 O6 A2G A 10 4.844 -57.607 -13.582 1.00 0.00 O HETATM 131 C7 A2G A 10 6.323 -58.621 -20.682 1.00 0.00 C HETATM 132 O7 A2G A 10 7.382 -59.126 -20.309 1.00 0.00 O HETATM 133 C8 A2G A 10 5.920 -58.648 -22.151 1.00 0.00 C HETATM 0 HO4 A2G A 10 6.945 -58.402 -15.935 1.00 0.00 H new HETATM 0 HO3 A2G A 10 5.416 -60.403 -17.305 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.625 -57.597 -20.222 1.00 0.00 H new HETATM 0 H8B A2G A 10 4.960 -59.153 -22.256 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.835 -57.627 -22.524 1.00 0.00 H new HETATM 0 H8 A2G A 10 6.676 -59.183 -22.726 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.111 -55.619 -14.072 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.155 -56.353 -16.085 1.00 0.00 H new HETATM 0 H4 A2G A 10 4.153 -58.753 -15.533 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.733 -58.183 -17.870 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.756 -58.337 -18.241 1.00 0.00 H new HETATM 0 H15 A2G A 10 5.072 -57.455 -12.641 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.534 -56.626 -14.251 1.00 0.00 H new HETATM 148 O A2G A 11 9.077 -50.440 -22.442 1.00 0.00 O HETATM 149 C1 A2G A 11 9.297 -51.019 -21.175 1.00 0.00 C HETATM 150 C2 A2G A 11 9.149 -49.924 -20.116 1.00 0.00 C HETATM 151 N2 A2G A 11 9.377 -50.478 -18.787 1.00 0.00 N HETATM 152 C3 A2G A 11 7.744 -49.328 -20.205 1.00 0.00 C HETATM 153 O3 A2G A 11 7.640 -48.226 -19.315 1.00 0.00 O HETATM 154 C4 A2G A 11 7.480 -48.855 -21.636 1.00 0.00 C HETATM 155 O4 A2G A 11 8.339 -47.766 -21.940 1.00 0.00 O HETATM 156 C5 A2G A 11 7.746 -50.003 -22.610 1.00 0.00 C HETATM 157 C6 A2G A 11 7.571 -49.512 -24.048 1.00 0.00 C HETATM 158 O6 A2G A 11 8.606 -48.593 -24.365 1.00 0.00 O HETATM 159 C7 A2G A 11 10.353 -50.020 -18.009 1.00 0.00 C HETATM 160 O7 A2G A 11 11.116 -49.116 -18.354 1.00 0.00 O HETATM 161 C8 A2G A 11 10.446 -50.631 -16.616 1.00 0.00 C HETATM 0 HO4 A2G A 11 8.913 -48.004 -22.697 1.00 0.00 H new HETATM 0 HO3 A2G A 11 7.833 -47.396 -19.799 1.00 0.00 H new HETATM 0 HN2 A2G A 11 8.777 -51.230 -18.448 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.518 -50.445 -16.075 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.608 -51.706 -16.700 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.278 -50.180 -16.076 1.00 0.00 H new HETATM 0 H6 A2G A 11 6.598 -49.034 -24.164 1.00 0.00 H new HETATM 0 H5 A2G A 11 7.047 -50.816 -22.414 1.00 0.00 H new HETATM 0 H4 A2G A 11 6.442 -48.535 -21.728 1.00 0.00 H new HETATM 0 H3 A2G A 11 7.010 -50.086 -19.932 1.00 0.00 H new HETATM 0 H2 A2G A 11 9.887 -49.142 -20.295 1.00 0.00 H new HETATM 0 H15 A2G A 11 8.494 -48.280 -25.287 1.00 0.00 H new HETATM 0 H14 A2G A 11 7.596 -50.356 -24.737 1.00 0.00 H new