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 -15:sc= 0.558 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 90:sc= 0.0596 USER MOD Single : A 10 A2G O4 : rot 93:sc= 0.0647 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0253 USER MOD Single : A 11 A2G O3 : rot 90:sc= 0.0682 USER MOD Single : A 11 A2G O4 : rot 126:sc= 1.18 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.746 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.657 -55.069 -19.546 1.00 0.00 C HETATM 2 O ACE A 1 0.251 -54.919 -18.727 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.112 -54.840 -19.153 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.536 -54.049 -19.772 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.678 -55.760 -19.301 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.164 -54.547 -18.104 1.00 0.00 H new ATOM 7 N PRO A 2 -0.425 -55.429 -20.779 1.00 0.00 N ATOM 8 CA PRO A 2 0.942 -55.688 -21.305 1.00 0.00 C ATOM 9 C PRO A 2 1.937 -54.617 -20.867 1.00 0.00 C ATOM 10 O PRO A 2 1.760 -53.434 -21.162 1.00 0.00 O ATOM 11 CB PRO A 2 0.773 -55.683 -22.833 1.00 0.00 C ATOM 12 CG PRO A 2 -0.678 -55.418 -23.113 1.00 0.00 C ATOM 13 CD PRO A 2 -1.443 -55.627 -21.809 1.00 0.00 C ATOM 0 HA PRO A 2 1.345 -56.628 -20.927 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.400 -54.916 -23.288 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.080 -56.639 -23.258 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.818 -54.402 -23.481 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.048 -56.091 -23.887 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.262 -54.915 -21.706 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.879 -56.624 -21.755 1.00 0.00 H new ATOM 21 N THR A 3 2.980 -55.038 -20.161 1.00 0.00 N ATOM 22 CA THR A 3 3.996 -54.105 -19.687 1.00 0.00 C ATOM 23 C THR A 3 5.180 -54.069 -20.649 1.00 0.00 C ATOM 24 O THR A 3 5.191 -54.767 -21.662 1.00 0.00 O ATOM 25 CB THR A 3 4.479 -54.521 -18.295 1.00 0.00 C ATOM 26 OG1 THR A 3 5.054 -55.807 -18.384 1.00 0.00 O ATOM 27 CG2 THR A 3 3.294 -54.575 -17.330 1.00 0.00 C ATOM 0 H THR A 3 3.144 -56.012 -19.905 1.00 0.00 H new ATOM 0 HA THR A 3 3.554 -53.110 -19.635 1.00 0.00 H new ATOM 0 HB THR A 3 5.210 -53.799 -17.930 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.643 -54.872 -16.341 1.00 0.00 H new ATOM 0 HG22 THR A 3 2.828 -53.591 -17.270 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.565 -55.301 -17.690 1.00 0.00 H new ATOM 34 N THR A 4 6.175 -53.250 -20.323 1.00 0.00 N ATOM 35 CA THR A 4 7.358 -53.128 -21.167 1.00 0.00 C ATOM 36 C THR A 4 8.624 -53.110 -20.315 1.00 0.00 C ATOM 37 O THR A 4 8.659 -52.489 -19.252 1.00 0.00 O ATOM 38 CB THR A 4 7.280 -51.845 -21.997 1.00 0.00 C ATOM 39 OG1 THR A 4 7.298 -50.739 -21.120 1.00 0.00 O ATOM 40 CG2 THR A 4 5.977 -51.821 -22.795 1.00 0.00 C ATOM 0 H THR A 4 6.186 -52.665 -19.487 1.00 0.00 H new ATOM 0 HA THR A 4 7.395 -53.989 -21.835 1.00 0.00 H new ATOM 0 HB THR A 4 8.125 -51.803 -22.684 1.00 0.00 H new ATOM 0 HG21 THR A 4 5.928 -50.905 -23.384 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.943 -52.683 -23.461 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.130 -51.858 -22.110 1.00 0.00 H new ATOM 47 N THR A 5 9.660 -53.795 -20.788 1.00 0.00 N ATOM 48 CA THR A 5 10.921 -53.854 -20.058 1.00 0.00 C ATOM 49 C THR A 5 12.071 -54.188 -21.003 1.00 0.00 C ATOM 50 O THR A 5 12.601 -55.300 -20.984 1.00 0.00 O ATOM 51 CB THR A 5 10.838 -54.913 -18.957 1.00 0.00 C ATOM 52 OG1 THR A 5 9.805 -54.565 -18.045 1.00 0.00 O ATOM 53 CG2 THR A 5 12.173 -54.986 -18.215 1.00 0.00 C ATOM 0 H THR A 5 9.652 -54.313 -21.667 1.00 0.00 H new ATOM 0 HA THR A 5 11.106 -52.878 -19.609 1.00 0.00 H new ATOM 0 HB THR A 5 10.619 -55.884 -19.402 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.554 -53.627 -18.177 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.113 -55.741 -17.431 1.00 0.00 H new ATOM 0 HG22 THR A 5 12.964 -55.253 -18.915 1.00 0.00 H new ATOM 0 HG23 THR A 5 12.395 -54.016 -17.769 1.00 0.00 H new ATOM 61 N PRO A 6 12.459 -53.248 -21.820 1.00 0.00 N ATOM 62 CA PRO A 6 13.577 -53.424 -22.786 1.00 0.00 C ATOM 63 C PRO A 6 14.940 -53.369 -22.099 1.00 0.00 C ATOM 64 O PRO A 6 15.975 -53.288 -22.759 1.00 0.00 O ATOM 65 CB PRO A 6 13.418 -52.257 -23.774 1.00 0.00 C ATOM 66 CG PRO A 6 12.219 -51.470 -23.333 1.00 0.00 C ATOM 67 CD PRO A 6 11.875 -51.911 -21.912 1.00 0.00 C ATOM 0 HA PRO A 6 13.537 -54.398 -23.273 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.310 -51.631 -23.778 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.284 -52.627 -24.790 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.431 -50.401 -23.362 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.378 -51.646 -24.003 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.298 -51.236 -21.168 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.798 -51.931 -21.747 1.00 0.00 H new ATOM 75 N LEU A 7 14.929 -53.415 -20.771 1.00 0.00 N ATOM 76 CA LEU A 7 16.170 -53.371 -20.005 1.00 0.00 C ATOM 77 C LEU A 7 16.910 -54.702 -20.106 1.00 0.00 C ATOM 78 O LEU A 7 16.290 -55.762 -20.185 1.00 0.00 O ATOM 79 CB LEU A 7 15.869 -53.062 -18.538 1.00 0.00 C ATOM 80 CG LEU A 7 16.639 -51.812 -18.111 1.00 0.00 C ATOM 81 CD1 LEU A 7 16.103 -50.597 -18.869 1.00 0.00 C ATOM 82 CD2 LEU A 7 16.459 -51.594 -16.606 1.00 0.00 C ATOM 0 H LEU A 7 14.082 -53.482 -20.206 1.00 0.00 H new ATOM 0 HA LEU A 7 16.802 -52.585 -20.418 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.799 -52.907 -18.400 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.152 -53.908 -17.912 1.00 0.00 H new ATOM 0 HG LEU A 7 17.697 -51.942 -18.337 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.652 -49.706 -18.564 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.229 -50.752 -19.941 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.045 -50.465 -18.644 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.007 -50.703 -16.299 1.00 0.00 H new ATOM 0 HD22 LEU A 7 15.400 -51.464 -16.381 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.841 -52.460 -16.065 1.00 0.00 H new ATOM 94 N LYS A 8 18.238 -54.637 -20.102 1.00 0.00 N ATOM 95 CA LYS A 8 19.051 -55.844 -20.193 1.00 0.00 C ATOM 96 C LYS A 8 20.437 -55.600 -19.604 1.00 0.00 C ATOM 97 O LYS A 8 21.402 -56.259 -19.993 1.00 0.00 O ATOM 98 CB LYS A 8 19.184 -56.275 -21.654 1.00 0.00 C ATOM 99 CG LYS A 8 19.483 -55.052 -22.524 1.00 0.00 C ATOM 100 CD LYS A 8 20.282 -55.483 -23.755 1.00 0.00 C ATOM 101 CE LYS A 8 19.480 -56.514 -24.550 1.00 0.00 C ATOM 102 NZ LYS A 8 20.149 -56.765 -25.858 1.00 0.00 N ATOM 0 H LYS A 8 18.770 -53.769 -20.037 1.00 0.00 H new ATOM 0 HA LYS A 8 18.561 -56.635 -19.625 1.00 0.00 H new ATOM 0 HB2 LYS A 8 19.982 -57.010 -21.756 1.00 0.00 H new ATOM 0 HB3 LYS A 8 18.264 -56.755 -21.987 1.00 0.00 H new ATOM 0 HG2 LYS A 8 18.552 -54.575 -22.831 1.00 0.00 H new ATOM 0 HG3 LYS A 8 20.046 -54.315 -21.952 1.00 0.00 H new ATOM 0 HD2 LYS A 8 20.502 -54.617 -24.380 1.00 0.00 H new ATOM 0 HD3 LYS A 8 21.239 -55.907 -23.450 1.00 0.00 H new ATOM 0 HE2 LYS A 8 19.402 -57.443 -23.986 1.00 0.00 H new ATOM 0 HE3 LYS A 8 18.464 -56.153 -24.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 19.603 -57.466 -26.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 20.202 -55.877 -26.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 21.110 -57.127 -25.693 1.00 0.00 H new HETATM 116 N NH2 A 9 20.595 -54.689 -18.684 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.831 -55.409 -16.923 1.00 0.00 O HETATM 121 C1 A2G A 10 6.456 -55.784 -18.229 1.00 0.00 C HETATM 122 C2 A2G A 10 6.990 -57.193 -18.493 1.00 0.00 C HETATM 123 N2 A2G A 10 6.635 -57.620 -19.841 1.00 0.00 N HETATM 124 C3 A2G A 10 6.398 -58.156 -17.462 1.00 0.00 C HETATM 125 O3 A2G A 10 6.995 -59.435 -17.614 1.00 0.00 O HETATM 126 C4 A2G A 10 6.671 -57.630 -16.050 1.00 0.00 C HETATM 127 O4 A2G A 10 8.066 -57.686 -15.788 1.00 0.00 O HETATM 128 C5 A2G A 10 6.190 -56.182 -15.934 1.00 0.00 C HETATM 129 C6 A2G A 10 6.562 -55.623 -14.559 1.00 0.00 C HETATM 130 O6 A2G A 10 6.575 -56.678 -13.608 1.00 0.00 O HETATM 131 C7 A2G A 10 7.564 -58.018 -20.703 1.00 0.00 C HETATM 132 O7 A2G A 10 8.763 -58.053 -20.427 1.00 0.00 O HETATM 133 C8 A2G A 10 7.064 -58.473 -22.069 1.00 0.00 C HETATM 0 HO4 A2G A 10 8.476 -56.826 -16.015 1.00 0.00 H new HETATM 0 HO3 A2G A 10 7.795 -59.492 -17.051 1.00 0.00 H new HETATM 0 HN2 A2G A 10 5.656 -57.613 -20.127 1.00 0.00 H new HETATM 0 H8B A2G A 10 6.387 -59.318 -21.946 1.00 0.00 H new HETATM 0 H8A A2G A 10 6.535 -57.653 -22.555 1.00 0.00 H new HETATM 0 H8 A2G A 10 7.911 -58.774 -22.685 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.846 -54.858 -14.260 1.00 0.00 H new HETATM 0 H5 A2G A 10 5.108 -56.147 -16.063 1.00 0.00 H new HETATM 0 H4 A2G A 10 6.136 -58.246 -15.327 1.00 0.00 H new HETATM 0 H3 A2G A 10 5.322 -58.235 -17.616 1.00 0.00 H new HETATM 0 H2 A2G A 10 8.077 -57.192 -18.406 1.00 0.00 H new HETATM 0 H15 A2G A 10 6.815 -56.322 -12.727 1.00 0.00 H new HETATM 0 H14 A2G A 10 7.541 -55.145 -14.601 1.00 0.00 H new HETATM 148 O A2G A 11 7.944 -48.925 -22.438 1.00 0.00 O HETATM 149 C1 A2G A 11 8.327 -49.826 -21.423 1.00 0.00 C HETATM 150 C2 A2G A 11 8.639 -49.020 -20.161 1.00 0.00 C HETATM 151 N2 A2G A 11 9.048 -49.911 -19.083 1.00 0.00 N HETATM 152 C3 A2G A 11 7.393 -48.233 -19.749 1.00 0.00 C HETATM 153 O3 A2G A 11 7.709 -47.383 -18.656 1.00 0.00 O HETATM 154 C4 A2G A 11 6.911 -47.387 -20.929 1.00 0.00 C HETATM 155 O4 A2G A 11 7.874 -46.385 -21.219 1.00 0.00 O HETATM 156 C5 A2G A 11 6.721 -48.282 -22.155 1.00 0.00 C HETATM 157 C6 A2G A 11 6.324 -47.429 -23.361 1.00 0.00 C HETATM 158 O6 A2G A 11 7.383 -46.537 -23.678 1.00 0.00 O HETATM 159 C7 A2G A 11 10.213 -49.753 -18.464 1.00 0.00 C HETATM 160 O7 A2G A 11 11.010 -48.861 -18.753 1.00 0.00 O HETATM 161 C8 A2G A 11 10.549 -50.780 -17.388 1.00 0.00 C HETATM 0 HO4 A2G A 11 8.123 -46.435 -22.165 1.00 0.00 H new HETATM 0 HO3 A2G A 11 8.007 -46.513 -18.994 1.00 0.00 H new HETATM 0 HN2 A2G A 11 8.429 -50.670 -18.798 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.788 -50.752 -16.608 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.577 -51.775 -17.831 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.522 -50.548 -16.955 1.00 0.00 H new HETATM 0 H6 A2G A 11 5.416 -46.868 -23.140 1.00 0.00 H new HETATM 0 H5 A2G A 11 5.940 -49.015 -21.955 1.00 0.00 H new HETATM 0 H4 A2G A 11 5.962 -46.915 -20.673 1.00 0.00 H new HETATM 0 H3 A2G A 11 6.606 -48.927 -19.454 1.00 0.00 H new HETATM 0 H2 A2G A 11 9.456 -48.328 -20.365 1.00 0.00 H new HETATM 0 H15 A2G A 11 7.130 -45.991 -24.451 1.00 0.00 H new HETATM 0 H14 A2G A 11 6.104 -48.068 -24.216 1.00 0.00 H new