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 180:sc= -0.358 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.396 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 87:sc= 0.094 USER MOD Single : A 10 A2G O4 : rot 91:sc= 0.0116 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -107.691 -55.888 63.318 1.00 0.00 C HETATM 2 O ACE A 1 -107.324 -56.872 63.961 1.00 0.00 O HETATM 3 CH3 ACE A 1 -107.949 -55.985 61.818 1.00 0.00 C HETATM 0 H1 ACE A 1 -108.986 -55.723 61.609 1.00 0.00 H new HETATM 0 H2 ACE A 1 -107.288 -55.298 61.290 1.00 0.00 H new HETATM 0 H3 ACE A 1 -107.758 -57.004 61.481 1.00 0.00 H new ATOM 7 N PRO A 2 -107.879 -54.725 63.877 1.00 0.00 N ATOM 8 CA PRO A 2 -107.670 -54.480 65.329 1.00 0.00 C ATOM 9 C PRO A 2 -108.804 -55.052 66.175 1.00 0.00 C ATOM 10 O PRO A 2 -109.709 -55.706 65.656 1.00 0.00 O ATOM 11 CB PRO A 2 -107.614 -52.948 65.457 1.00 0.00 C ATOM 12 CG PRO A 2 -107.790 -52.387 64.076 1.00 0.00 C ATOM 13 CD PRO A 2 -108.312 -53.512 63.186 1.00 0.00 C ATOM 0 HA PRO A 2 -106.765 -54.968 65.691 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.398 -52.587 66.123 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -106.663 -52.631 65.884 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -108.490 -51.552 64.088 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -106.843 -52.004 63.694 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -109.397 -53.473 63.085 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -107.896 -53.453 62.180 1.00 0.00 H new ATOM 21 N THR A 3 -108.746 -54.802 67.479 1.00 0.00 N ATOM 22 CA THR A 3 -109.774 -55.298 68.388 1.00 0.00 C ATOM 23 C THR A 3 -109.884 -54.400 69.615 1.00 0.00 C ATOM 24 O THR A 3 -109.956 -54.882 70.745 1.00 0.00 O ATOM 25 CB THR A 3 -109.439 -56.726 68.826 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.702 -57.375 67.799 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.733 -57.496 69.094 1.00 0.00 C ATOM 0 H THR A 3 -108.005 -54.264 67.928 1.00 0.00 H new ATOM 0 HA THR A 3 -110.729 -55.294 67.863 1.00 0.00 H new ATOM 0 HB THR A 3 -108.842 -56.696 69.737 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.486 -58.289 68.079 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.494 -58.513 69.406 1.00 0.00 H new ATOM 0 HG22 THR A 3 -111.296 -56.998 69.883 1.00 0.00 H new ATOM 0 HG23 THR A 3 -111.333 -57.527 68.184 1.00 0.00 H new ATOM 35 N THR A 4 -109.896 -53.091 69.384 1.00 0.00 N ATOM 36 CA THR A 4 -109.986 -52.133 70.480 1.00 0.00 C ATOM 37 C THR A 4 -111.437 -51.715 70.708 1.00 0.00 C ATOM 38 O THR A 4 -112.254 -51.748 69.787 1.00 0.00 O ATOM 39 CB THR A 4 -109.141 -50.897 70.166 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.202 -50.650 68.778 1.00 0.00 O ATOM 41 CG2 THR A 4 -107.685 -51.153 70.557 1.00 0.00 C ATOM 0 H THR A 4 -109.845 -52.672 68.455 1.00 0.00 H new ATOM 0 HA THR A 4 -109.609 -52.609 71.385 1.00 0.00 H new ATOM 0 HB THR A 4 -109.522 -50.042 70.724 1.00 0.00 H new ATOM 0 HG21 THR A 4 -107.087 -50.270 70.331 1.00 0.00 H new ATOM 0 HG22 THR A 4 -107.627 -51.368 71.624 1.00 0.00 H new ATOM 0 HG23 THR A 4 -107.301 -52.004 69.994 1.00 0.00 H new ATOM 48 N THR A 5 -111.747 -51.324 71.939 1.00 0.00 N ATOM 49 CA THR A 5 -113.102 -50.902 72.276 1.00 0.00 C ATOM 50 C THR A 5 -113.086 -49.948 73.465 1.00 0.00 C ATOM 51 O THR A 5 -113.578 -50.274 74.545 1.00 0.00 O ATOM 52 CB THR A 5 -113.961 -52.124 72.612 1.00 0.00 C ATOM 53 OG1 THR A 5 -113.746 -53.133 71.635 1.00 0.00 O ATOM 54 CG2 THR A 5 -115.437 -51.725 72.621 1.00 0.00 C ATOM 0 H THR A 5 -111.085 -51.290 72.714 1.00 0.00 H new ATOM 0 HA THR A 5 -113.526 -50.385 71.415 1.00 0.00 H new ATOM 0 HB THR A 5 -113.685 -52.505 73.595 1.00 0.00 H new ATOM 0 HG1 THR A 5 -114.294 -53.917 71.849 1.00 0.00 H new ATOM 0 HG21 THR A 5 -116.048 -52.596 72.860 1.00 0.00 H new ATOM 0 HG22 THR A 5 -115.600 -50.950 73.370 1.00 0.00 H new ATOM 0 HG23 THR A 5 -115.717 -51.344 71.639 1.00 0.00 H new ATOM 62 N PRO A 6 -112.531 -48.781 73.281 1.00 0.00 N ATOM 63 CA PRO A 6 -112.432 -47.752 74.351 1.00 0.00 C ATOM 64 C PRO A 6 -113.740 -47.603 75.124 1.00 0.00 C ATOM 65 O PRO A 6 -114.787 -48.081 74.689 1.00 0.00 O ATOM 66 CB PRO A 6 -112.089 -46.453 73.603 1.00 0.00 C ATOM 67 CG PRO A 6 -112.012 -46.794 72.144 1.00 0.00 C ATOM 68 CD PRO A 6 -111.936 -48.314 72.031 1.00 0.00 C ATOM 0 HA PRO A 6 -111.684 -48.020 75.098 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -112.849 -45.693 73.782 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -111.141 -46.045 73.954 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -112.886 -46.414 71.615 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -111.137 -46.331 71.688 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -112.486 -48.680 71.164 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -110.907 -48.657 71.924 1.00 0.00 H new ATOM 76 N LEU A 7 -113.670 -46.937 76.271 1.00 0.00 N ATOM 77 CA LEU A 7 -114.854 -46.733 77.098 1.00 0.00 C ATOM 78 C LEU A 7 -114.611 -45.626 78.118 1.00 0.00 C ATOM 79 O LEU A 7 -113.500 -45.467 78.623 1.00 0.00 O ATOM 80 CB LEU A 7 -115.215 -48.030 77.825 1.00 0.00 C ATOM 81 CG LEU A 7 -116.477 -48.629 77.205 1.00 0.00 C ATOM 82 CD1 LEU A 7 -116.543 -50.124 77.523 1.00 0.00 C ATOM 83 CD2 LEU A 7 -117.709 -47.932 77.786 1.00 0.00 C ATOM 0 H LEU A 7 -112.813 -46.532 76.648 1.00 0.00 H new ATOM 0 HA LEU A 7 -115.680 -46.439 76.450 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -114.391 -48.740 77.755 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -115.376 -47.832 78.885 1.00 0.00 H new ATOM 0 HG LEU A 7 -116.452 -48.488 76.124 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -117.443 -50.551 77.081 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -115.665 -50.623 77.112 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -116.568 -50.265 78.604 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -118.610 -48.358 77.345 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -117.732 -48.074 78.866 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -117.664 -46.866 77.561 1.00 0.00 H new ATOM 95 N LYS A 8 -115.658 -44.863 78.417 1.00 0.00 N ATOM 96 CA LYS A 8 -115.546 -43.772 79.379 1.00 0.00 C ATOM 97 C LYS A 8 -116.911 -43.442 79.975 1.00 0.00 C ATOM 98 O LYS A 8 -117.887 -44.149 79.722 1.00 0.00 O ATOM 99 CB LYS A 8 -114.970 -42.530 78.696 1.00 0.00 C ATOM 100 CG LYS A 8 -115.460 -42.471 77.248 1.00 0.00 C ATOM 101 CD LYS A 8 -116.989 -42.480 77.224 1.00 0.00 C ATOM 102 CE LYS A 8 -117.483 -42.002 75.857 1.00 0.00 C ATOM 103 NZ LYS A 8 -118.894 -42.438 75.657 1.00 0.00 N ATOM 0 H LYS A 8 -116.586 -44.978 78.011 1.00 0.00 H new ATOM 0 HA LYS A 8 -114.878 -44.086 80.181 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -115.277 -41.632 79.232 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -113.881 -42.560 78.722 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -115.084 -41.571 76.762 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -115.072 -43.321 76.687 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -117.360 -43.485 77.425 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -117.379 -41.833 78.010 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -117.414 -40.916 75.793 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -116.850 -42.408 75.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -119.229 -42.113 74.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -118.946 -43.476 75.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -119.493 -42.030 76.403 1.00 0.00 H new HETATM 117 N NH2 A 9 -117.038 -42.404 80.755 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -109.544 -48.339 68.829 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.112 -49.598 68.542 1.00 0.00 C HETATM 123 C2 A2G A 10 -110.509 -49.621 67.064 1.00 0.00 C HETATM 124 N2 A2G A 10 -111.134 -50.896 66.734 1.00 0.00 N HETATM 125 C3 A2G A 10 -109.264 -49.406 66.198 1.00 0.00 C HETATM 126 O3 A2G A 10 -109.657 -49.218 64.847 1.00 0.00 O HETATM 127 C4 A2G A 10 -108.506 -48.168 66.683 1.00 0.00 C HETATM 128 O4 A2G A 10 -109.261 -47.004 66.383 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.288 -48.257 68.196 1.00 0.00 C HETATM 130 C6 A2G A 10 -107.573 -46.998 68.688 1.00 0.00 C HETATM 131 O6 A2G A 10 -106.199 -47.065 68.336 1.00 0.00 O HETATM 132 C7 A2G A 10 -112.344 -50.948 66.190 1.00 0.00 C HETATM 133 O7 A2G A 10 -113.007 -49.943 65.933 1.00 0.00 O HETATM 134 C8 A2G A 10 -112.866 -52.338 65.839 1.00 0.00 C HETATM 0 HO4 A2G A 10 -109.846 -46.790 67.139 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -109.857 -48.271 64.693 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.633 -51.764 66.924 1.00 0.00 H new HETATM 0 H8B A2G A 10 -112.194 -52.809 65.122 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.916 -52.946 66.742 1.00 0.00 H new HETATM 0 H8 A2G A 10 -113.861 -52.253 65.402 1.00 0.00 H new HETATM 0 H6 A2G A 10 -107.678 -46.906 69.769 1.00 0.00 H new HETATM 0 H5 A2G A 10 -107.684 -49.135 68.427 1.00 0.00 H new HETATM 0 H4 A2G A 10 -107.540 -48.117 66.181 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.616 -50.279 66.274 1.00 0.00 H new HETATM 0 H2 A2G A 10 -111.224 -48.822 66.871 1.00 0.00 H new HETATM 0 H15 A2G A 10 -105.741 -46.257 68.650 1.00 0.00 H new HETATM 0 H14 A2G A 10 -108.029 -46.112 68.247 1.00 0.00 H new