USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=6 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 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.887 USER MOD Single : A 8 LYS NZ :NH3+ -150:sc= -0.0521 (180deg=-0.49) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.0757 USER MOD Single : A 10 A2G O4 : rot 86:sc= 0.103 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0394 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -106.818 -52.630 66.898 1.00 0.00 C HETATM 2 O ACE A 1 -107.782 -51.982 67.306 1.00 0.00 O HETATM 3 CH3 ACE A 1 -105.515 -52.678 67.691 1.00 0.00 C HETATM 0 H1 ACE A 1 -105.292 -53.710 67.963 1.00 0.00 H new HETATM 0 H2 ACE A 1 -104.704 -52.280 67.082 1.00 0.00 H new HETATM 0 H3 ACE A 1 -105.617 -52.079 68.596 1.00 0.00 H new ATOM 7 N PRO A 2 -106.856 -53.303 65.781 1.00 0.00 N ATOM 8 CA PRO A 2 -108.057 -53.351 64.904 1.00 0.00 C ATOM 9 C PRO A 2 -109.144 -54.260 65.472 1.00 0.00 C ATOM 10 O PRO A 2 -109.922 -54.854 64.726 1.00 0.00 O ATOM 11 CB PRO A 2 -107.534 -53.896 63.566 1.00 0.00 C ATOM 12 CG PRO A 2 -106.062 -54.132 63.734 1.00 0.00 C ATOM 13 CD PRO A 2 -105.758 -54.094 65.229 1.00 0.00 C ATOM 0 HA PRO A 2 -108.522 -52.370 64.807 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.045 -54.821 63.300 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.721 -53.186 62.761 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -105.777 -55.095 63.309 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -105.489 -53.369 63.207 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -105.730 -55.096 65.658 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -104.791 -53.633 65.430 1.00 0.00 H new ATOM 21 N THR A 3 -109.189 -54.364 66.796 1.00 0.00 N ATOM 22 CA THR A 3 -110.184 -55.205 67.453 1.00 0.00 C ATOM 23 C THR A 3 -110.487 -54.681 68.853 1.00 0.00 C ATOM 24 O THR A 3 -110.646 -55.458 69.795 1.00 0.00 O ATOM 25 CB THR A 3 -109.675 -56.644 67.542 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.406 -56.657 68.180 1.00 0.00 O ATOM 27 CG2 THR A 3 -109.547 -57.231 66.135 1.00 0.00 C ATOM 0 H THR A 3 -108.554 -53.881 67.431 1.00 0.00 H new ATOM 0 HA THR A 3 -111.100 -55.181 66.863 1.00 0.00 H new ATOM 0 HB THR A 3 -110.379 -57.243 68.120 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.079 -57.579 68.239 1.00 0.00 H new ATOM 0 HG21 THR A 3 -109.184 -58.257 66.200 1.00 0.00 H new ATOM 0 HG22 THR A 3 -110.521 -57.221 65.647 1.00 0.00 H new ATOM 0 HG23 THR A 3 -108.844 -56.634 65.554 1.00 0.00 H new ATOM 35 N THR A 4 -110.564 -53.361 68.984 1.00 0.00 N ATOM 36 CA THR A 4 -110.838 -52.745 70.276 1.00 0.00 C ATOM 37 C THR A 4 -112.328 -52.456 70.427 1.00 0.00 C ATOM 38 O THR A 4 -113.130 -52.815 69.565 1.00 0.00 O ATOM 39 CB THR A 4 -110.047 -51.442 70.413 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.869 -50.887 69.128 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.673 -51.731 71.021 1.00 0.00 C ATOM 0 H THR A 4 -110.441 -52.701 68.216 1.00 0.00 H new ATOM 0 HA THR A 4 -110.533 -53.439 71.059 1.00 0.00 H new ATOM 0 HB THR A 4 -110.589 -50.750 71.058 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.114 -50.800 71.116 1.00 0.00 H new ATOM 0 HG22 THR A 4 -108.798 -52.181 72.006 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.126 -52.418 70.375 1.00 0.00 H new ATOM 48 N THR A 5 -112.690 -51.804 71.527 1.00 0.00 N ATOM 49 CA THR A 5 -114.088 -51.472 71.779 1.00 0.00 C ATOM 50 C THR A 5 -114.193 -50.251 72.689 1.00 0.00 C ATOM 51 O THR A 5 -113.286 -49.967 73.472 1.00 0.00 O ATOM 52 CB THR A 5 -114.798 -52.659 72.434 1.00 0.00 C ATOM 53 OG1 THR A 5 -115.927 -53.022 71.651 1.00 0.00 O ATOM 54 CG2 THR A 5 -115.253 -52.272 73.841 1.00 0.00 C ATOM 0 H THR A 5 -112.042 -51.497 72.252 1.00 0.00 H new ATOM 0 HA THR A 5 -114.565 -51.244 70.826 1.00 0.00 H new ATOM 0 HB THR A 5 -114.112 -53.504 72.498 1.00 0.00 H new ATOM 0 HG1 THR A 5 -116.383 -53.783 72.067 1.00 0.00 H new ATOM 0 HG21 THR A 5 -115.758 -53.119 74.306 1.00 0.00 H new ATOM 0 HG22 THR A 5 -114.386 -51.994 74.440 1.00 0.00 H new ATOM 0 HG23 THR A 5 -115.940 -51.427 73.782 1.00 0.00 H new ATOM 62 N PRO A 6 -115.277 -49.533 72.594 1.00 0.00 N ATOM 63 CA PRO A 6 -115.516 -48.312 73.410 1.00 0.00 C ATOM 64 C PRO A 6 -115.141 -48.522 74.875 1.00 0.00 C ATOM 65 O PRO A 6 -115.287 -49.620 75.412 1.00 0.00 O ATOM 66 CB PRO A 6 -117.022 -48.042 73.267 1.00 0.00 C ATOM 67 CG PRO A 6 -117.579 -49.118 72.380 1.00 0.00 C ATOM 68 CD PRO A 6 -116.399 -49.806 71.696 1.00 0.00 C ATOM 0 HA PRO A 6 -114.904 -47.477 73.070 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -117.510 -48.055 74.241 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -117.198 -47.057 72.835 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -118.155 -49.836 72.964 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -118.256 -48.692 71.640 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -116.570 -50.876 71.581 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -116.222 -49.403 70.699 1.00 0.00 H new ATOM 76 N LEU A 7 -114.657 -47.462 75.515 1.00 0.00 N ATOM 77 CA LEU A 7 -114.263 -47.542 76.916 1.00 0.00 C ATOM 78 C LEU A 7 -114.139 -46.147 77.519 1.00 0.00 C ATOM 79 O LEU A 7 -113.464 -45.954 78.530 1.00 0.00 O ATOM 80 CB LEU A 7 -112.926 -48.275 77.043 1.00 0.00 C ATOM 81 CG LEU A 7 -113.155 -49.655 77.660 1.00 0.00 C ATOM 82 CD1 LEU A 7 -111.893 -50.503 77.497 1.00 0.00 C ATOM 83 CD2 LEU A 7 -113.475 -49.499 79.148 1.00 0.00 C ATOM 0 H LEU A 7 -114.529 -46.544 75.089 1.00 0.00 H new ATOM 0 HA LEU A 7 -115.032 -48.093 77.458 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -112.461 -48.376 76.063 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -112.240 -47.697 77.663 1.00 0.00 H new ATOM 0 HG LEU A 7 -113.989 -50.145 77.157 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -112.056 -51.487 77.937 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -111.663 -50.613 76.437 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -111.059 -50.014 78.000 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -113.639 -50.482 79.590 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -112.641 -49.010 79.650 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -114.374 -48.894 79.265 1.00 0.00 H new ATOM 95 N LYS A 8 -114.798 -45.177 76.893 1.00 0.00 N ATOM 96 CA LYS A 8 -114.754 -43.802 77.376 1.00 0.00 C ATOM 97 C LYS A 8 -115.780 -43.591 78.484 1.00 0.00 C ATOM 98 O LYS A 8 -116.960 -43.892 78.305 1.00 0.00 O ATOM 99 CB LYS A 8 -115.037 -42.834 76.224 1.00 0.00 C ATOM 100 CG LYS A 8 -113.806 -41.960 75.978 1.00 0.00 C ATOM 101 CD LYS A 8 -113.565 -41.060 77.192 1.00 0.00 C ATOM 102 CE LYS A 8 -113.701 -39.594 76.776 1.00 0.00 C ATOM 103 NZ LYS A 8 -112.641 -39.261 75.782 1.00 0.00 N ATOM 0 H LYS A 8 -115.365 -45.316 76.056 1.00 0.00 H new ATOM 0 HA LYS A 8 -113.759 -43.609 77.776 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -115.288 -43.390 75.321 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -115.898 -42.209 76.463 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -112.933 -42.587 75.798 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -113.952 -41.352 75.085 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -114.282 -41.294 77.979 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -112.571 -41.242 77.601 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -114.687 -39.416 76.346 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -113.613 -38.947 77.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -112.386 -38.256 75.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -111.801 -39.848 75.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -112.995 -39.446 74.822 1.00 0.00 H new HETATM 117 N NH2 A 9 -115.399 -43.086 79.626 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -110.497 -48.693 69.619 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.838 -49.880 68.938 1.00 0.00 C HETATM 123 C2 A2G A 10 -110.916 -49.568 67.443 1.00 0.00 C HETATM 124 N2 A2G A 10 -111.317 -50.757 66.702 1.00 0.00 N HETATM 125 C3 A2G A 10 -109.549 -49.082 66.959 1.00 0.00 C HETATM 126 O3 A2G A 10 -109.657 -48.616 65.622 1.00 0.00 O HETATM 127 C4 A2G A 10 -109.064 -47.944 67.859 1.00 0.00 C HETATM 128 O4 A2G A 10 -109.877 -46.799 67.653 1.00 0.00 O HETATM 129 C5 A2G A 10 -109.155 -48.377 69.323 1.00 0.00 C HETATM 130 C6 A2G A 10 -108.709 -47.228 70.230 1.00 0.00 C HETATM 131 O6 A2G A 10 -107.468 -46.715 69.768 1.00 0.00 O HETATM 132 C7 A2G A 10 -112.476 -50.805 66.054 1.00 0.00 C HETATM 133 O7 A2G A 10 -113.273 -49.867 66.036 1.00 0.00 O HETATM 134 C8 A2G A 10 -112.745 -52.073 65.248 1.00 0.00 C HETATM 0 HO4 A2G A 10 -110.670 -46.853 68.227 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -109.758 -47.641 65.622 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.697 -51.567 66.680 1.00 0.00 H new HETATM 0 H8B A2G A 10 -111.971 -52.193 64.490 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.737 -52.936 65.914 1.00 0.00 H new HETATM 0 H8 A2G A 10 -113.719 -51.997 64.764 1.00 0.00 H new HETATM 0 H6 A2G A 10 -108.610 -47.579 71.257 1.00 0.00 H new HETATM 0 H5 A2G A 10 -108.513 -49.242 69.488 1.00 0.00 H new HETATM 0 H4 A2G A 10 -108.029 -47.704 67.615 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.836 -49.906 66.999 1.00 0.00 H new HETATM 0 H2 A2G A 10 -111.659 -48.789 67.274 1.00 0.00 H new HETATM 0 H15 A2G A 10 -107.183 -45.978 70.347 1.00 0.00 H new HETATM 0 H14 A2G A 10 -109.462 -46.440 70.233 1.00 0.00 H new