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 -72:sc= 0.897 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 87:sc= 0.0684 USER MOD Single : A 10 A2G O4 : rot 87:sc= 0.114 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0269 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -106.795 -54.235 64.811 1.00 0.00 C HETATM 2 O ACE A 1 -107.098 -54.785 65.870 1.00 0.00 O HETATM 3 CH3 ACE A 1 -105.660 -54.773 63.945 1.00 0.00 C HETATM 0 H1 ACE A 1 -106.048 -55.044 62.963 1.00 0.00 H new HETATM 0 H2 ACE A 1 -104.893 -54.006 63.833 1.00 0.00 H new HETATM 0 H3 ACE A 1 -105.226 -55.653 64.419 1.00 0.00 H new ATOM 7 N PRO A 2 -107.421 -53.176 64.376 1.00 0.00 N ATOM 8 CA PRO A 2 -108.546 -52.539 65.112 1.00 0.00 C ATOM 9 C PRO A 2 -109.542 -53.571 65.635 1.00 0.00 C ATOM 10 O PRO A 2 -110.388 -54.065 64.890 1.00 0.00 O ATOM 11 CB PRO A 2 -109.209 -51.617 64.077 1.00 0.00 C ATOM 12 CG PRO A 2 -108.439 -51.769 62.797 1.00 0.00 C ATOM 13 CD PRO A 2 -107.124 -52.468 63.132 1.00 0.00 C ATOM 0 HA PRO A 2 -108.196 -52.001 65.993 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -110.255 -51.888 63.933 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -109.192 -50.581 64.416 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -109.009 -52.352 62.074 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -108.251 -50.795 62.345 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.822 -53.155 62.342 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -106.311 -51.753 63.261 1.00 0.00 H new ATOM 21 N THR A 3 -109.435 -53.890 66.921 1.00 0.00 N ATOM 22 CA THR A 3 -110.332 -54.864 67.533 1.00 0.00 C ATOM 23 C THR A 3 -110.484 -54.588 69.025 1.00 0.00 C ATOM 24 O THR A 3 -110.609 -55.513 69.828 1.00 0.00 O ATOM 25 CB THR A 3 -109.788 -56.278 67.326 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.454 -56.346 67.812 1.00 0.00 O ATOM 27 CG2 THR A 3 -109.809 -56.623 65.836 1.00 0.00 C ATOM 0 H THR A 3 -108.742 -53.492 67.555 1.00 0.00 H new ATOM 0 HA THR A 3 -111.309 -54.779 67.058 1.00 0.00 H new ATOM 0 HB THR A 3 -110.410 -56.990 67.869 1.00 0.00 H new ATOM 0 HG1 THR A 3 -107.861 -55.850 67.210 1.00 0.00 H new ATOM 0 HG21 THR A 3 -109.421 -57.631 65.690 1.00 0.00 H new ATOM 0 HG22 THR A 3 -110.833 -56.571 65.465 1.00 0.00 H new ATOM 0 HG23 THR A 3 -109.188 -55.913 65.289 1.00 0.00 H new ATOM 35 N THR A 4 -110.473 -53.309 69.390 1.00 0.00 N ATOM 36 CA THR A 4 -110.603 -52.924 70.791 1.00 0.00 C ATOM 37 C THR A 4 -112.054 -52.601 71.126 1.00 0.00 C ATOM 38 O THR A 4 -112.807 -52.125 70.277 1.00 0.00 O ATOM 39 CB THR A 4 -109.726 -51.703 71.079 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.670 -50.904 69.918 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.308 -52.155 71.436 1.00 0.00 C ATOM 0 H THR A 4 -110.376 -52.528 68.741 1.00 0.00 H new ATOM 0 HA THR A 4 -110.278 -53.760 71.410 1.00 0.00 H new ATOM 0 HB THR A 4 -110.147 -51.139 71.912 1.00 0.00 H new ATOM 0 HG21 THR A 4 -107.688 -51.282 71.640 1.00 0.00 H new ATOM 0 HG22 THR A 4 -108.341 -52.791 72.320 1.00 0.00 H new ATOM 0 HG23 THR A 4 -107.884 -52.714 70.602 1.00 0.00 H new ATOM 48 N THR A 5 -112.440 -52.861 72.371 1.00 0.00 N ATOM 49 CA THR A 5 -113.806 -52.594 72.809 1.00 0.00 C ATOM 50 C THR A 5 -113.948 -51.145 73.265 1.00 0.00 C ATOM 51 O THR A 5 -113.139 -50.646 74.046 1.00 0.00 O ATOM 52 CB THR A 5 -114.180 -53.532 73.958 1.00 0.00 C ATOM 53 OG1 THR A 5 -113.848 -54.867 73.604 1.00 0.00 O ATOM 54 CG2 THR A 5 -115.681 -53.433 74.233 1.00 0.00 C ATOM 0 H THR A 5 -111.832 -53.253 73.090 1.00 0.00 H new ATOM 0 HA THR A 5 -114.477 -52.766 71.968 1.00 0.00 H new ATOM 0 HB THR A 5 -113.630 -53.246 74.855 1.00 0.00 H new ATOM 0 HG1 THR A 5 -114.085 -55.469 74.340 1.00 0.00 H new ATOM 0 HG21 THR A 5 -115.946 -54.102 75.052 1.00 0.00 H new ATOM 0 HG22 THR A 5 -115.934 -52.408 74.505 1.00 0.00 H new ATOM 0 HG23 THR A 5 -116.234 -53.718 73.338 1.00 0.00 H new ATOM 62 N PRO A 6 -114.960 -50.471 72.789 1.00 0.00 N ATOM 63 CA PRO A 6 -115.220 -49.048 73.136 1.00 0.00 C ATOM 64 C PRO A 6 -115.059 -48.785 74.631 1.00 0.00 C ATOM 65 O PRO A 6 -115.544 -49.553 75.462 1.00 0.00 O ATOM 66 CB PRO A 6 -116.672 -48.804 72.692 1.00 0.00 C ATOM 67 CG PRO A 6 -117.178 -50.095 72.117 1.00 0.00 C ATOM 68 CD PRO A 6 -115.967 -50.992 71.868 1.00 0.00 C ATOM 0 HA PRO A 6 -114.511 -48.380 72.647 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -117.286 -48.491 73.536 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -116.720 -48.007 71.950 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -117.875 -50.574 72.805 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -117.719 -49.915 71.188 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -116.194 -52.038 72.072 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -115.631 -50.935 70.833 1.00 0.00 H new ATOM 76 N LEU A 7 -114.375 -47.695 74.964 1.00 0.00 N ATOM 77 CA LEU A 7 -114.155 -47.342 76.362 1.00 0.00 C ATOM 78 C LEU A 7 -113.724 -45.884 76.484 1.00 0.00 C ATOM 79 O LEU A 7 -112.542 -45.563 76.360 1.00 0.00 O ATOM 80 CB LEU A 7 -113.079 -48.247 76.967 1.00 0.00 C ATOM 81 CG LEU A 7 -113.726 -49.225 77.947 1.00 0.00 C ATOM 82 CD1 LEU A 7 -112.726 -50.325 78.307 1.00 0.00 C ATOM 83 CD2 LEU A 7 -114.138 -48.477 79.216 1.00 0.00 C ATOM 0 H LEU A 7 -113.967 -47.046 74.291 1.00 0.00 H new ATOM 0 HA LEU A 7 -115.091 -47.479 76.904 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -112.564 -48.794 76.178 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -112.329 -47.645 77.480 1.00 0.00 H new ATOM 0 HG LEU A 7 -114.606 -49.672 77.485 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -113.188 -51.022 79.006 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -112.431 -50.859 77.403 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -111.845 -49.879 78.768 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -114.600 -49.174 79.915 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -113.257 -48.030 79.677 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -114.851 -47.693 78.961 1.00 0.00 H new ATOM 95 N LYS A 8 -114.691 -45.005 76.729 1.00 0.00 N ATOM 96 CA LYS A 8 -114.400 -43.582 76.867 1.00 0.00 C ATOM 97 C LYS A 8 -115.486 -42.890 77.683 1.00 0.00 C ATOM 98 O LYS A 8 -115.248 -42.495 78.825 1.00 0.00 O ATOM 99 CB LYS A 8 -114.305 -42.933 75.485 1.00 0.00 C ATOM 100 CG LYS A 8 -113.490 -41.642 75.582 1.00 0.00 C ATOM 101 CD LYS A 8 -113.488 -40.935 74.225 1.00 0.00 C ATOM 102 CE LYS A 8 -114.670 -39.967 74.151 1.00 0.00 C ATOM 103 NZ LYS A 8 -114.980 -39.669 72.723 1.00 0.00 N ATOM 0 H LYS A 8 -115.675 -45.250 76.835 1.00 0.00 H new ATOM 0 HA LYS A 8 -113.448 -43.473 77.386 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -113.836 -43.620 74.781 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -115.303 -42.718 75.103 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -113.914 -40.988 76.344 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -112.468 -41.867 75.888 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -112.552 -40.394 74.087 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -113.554 -41.668 73.421 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -115.541 -40.402 74.640 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -114.433 -39.045 74.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -115.784 -39.011 72.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -114.149 -39.237 72.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -115.223 -40.551 72.229 1.00 0.00 H new HETATM 117 N NH2 A 9 -116.670 -42.719 77.164 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -110.031 -48.818 70.900 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.566 -49.827 70.072 1.00 0.00 C HETATM 123 C2 A2G A 10 -110.831 -49.222 68.692 1.00 0.00 C HETATM 124 N2 A2G A 10 -111.435 -50.219 67.815 1.00 0.00 N HETATM 125 C3 A2G A 10 -109.509 -48.730 68.098 1.00 0.00 C HETATM 126 O3 A2G A 10 -109.768 -48.005 66.905 1.00 0.00 O HETATM 127 C4 A2G A 10 -108.805 -47.820 69.106 1.00 0.00 C HETATM 128 O4 A2G A 10 -109.539 -46.613 69.246 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.722 -48.527 70.460 1.00 0.00 C HETATM 130 C6 A2G A 10 -108.055 -47.605 71.483 1.00 0.00 C HETATM 131 O6 A2G A 10 -106.797 -47.176 70.984 1.00 0.00 O HETATM 132 C7 A2G A 10 -112.639 -50.030 67.287 1.00 0.00 C HETATM 133 O7 A2G A 10 -113.311 -49.020 67.497 1.00 0.00 O HETATM 134 C8 A2G A 10 -113.119 -51.096 66.307 1.00 0.00 C HETATM 0 HO4 A2G A 10 -110.233 -46.729 69.928 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -109.943 -47.066 67.124 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.924 -51.076 67.604 1.00 0.00 H new HETATM 0 H8B A2G A 10 -112.428 -51.155 65.466 1.00 0.00 H new HETATM 0 H8A A2G A 10 -113.160 -52.062 66.811 1.00 0.00 H new HETATM 0 H8 A2G A 10 -114.112 -50.834 65.943 1.00 0.00 H new HETATM 0 H6 A2G A 10 -107.923 -48.129 72.430 1.00 0.00 H new HETATM 0 H5 A2G A 10 -108.140 -49.443 70.358 1.00 0.00 H new HETATM 0 H4 A2G A 10 -107.799 -47.595 68.752 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.871 -49.584 67.873 1.00 0.00 H new HETATM 0 H2 A2G A 10 -111.521 -48.383 68.789 1.00 0.00 H new HETATM 0 H15 A2G A 10 -106.370 -46.584 71.638 1.00 0.00 H new HETATM 0 H14 A2G A 10 -108.692 -46.743 71.682 1.00 0.00 H new