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 86:sc= 0.821 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.547 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 85:sc= 0.0692 USER MOD Single : A 10 A2G O4 : rot 86:sc= 0.109 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0547 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -106.956 -55.251 65.476 1.00 0.00 C HETATM 2 O ACE A 1 -107.583 -55.688 66.441 1.00 0.00 O HETATM 3 CH3 ACE A 1 -105.887 -56.094 64.789 1.00 0.00 C HETATM 0 H1 ACE A 1 -106.158 -56.244 63.744 1.00 0.00 H new HETATM 0 H2 ACE A 1 -104.927 -55.580 64.845 1.00 0.00 H new HETATM 0 H3 ACE A 1 -105.810 -57.061 65.287 1.00 0.00 H new ATOM 7 N PRO A 2 -107.169 -54.058 64.994 1.00 0.00 N ATOM 8 CA PRO A 2 -108.179 -53.123 65.560 1.00 0.00 C ATOM 9 C PRO A 2 -109.502 -53.823 65.858 1.00 0.00 C ATOM 10 O PRO A 2 -110.290 -54.094 64.951 1.00 0.00 O ATOM 11 CB PRO A 2 -108.361 -52.050 64.474 1.00 0.00 C ATOM 12 CG PRO A 2 -107.454 -52.419 63.336 1.00 0.00 C ATOM 13 CD PRO A 2 -106.471 -53.467 63.854 1.00 0.00 C ATOM 0 HA PRO A 2 -107.851 -52.707 66.513 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -109.399 -52.009 64.142 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -108.111 -51.062 64.862 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -108.030 -52.814 62.499 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -106.921 -51.541 62.970 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.242 -54.213 63.093 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.525 -53.016 64.153 1.00 0.00 H new ATOM 21 N THR A 3 -109.739 -54.112 67.133 1.00 0.00 N ATOM 22 CA THR A 3 -110.971 -54.781 67.538 1.00 0.00 C ATOM 23 C THR A 3 -111.324 -54.425 68.978 1.00 0.00 C ATOM 24 O THR A 3 -111.847 -55.255 69.722 1.00 0.00 O ATOM 25 CB THR A 3 -110.808 -56.297 67.409 1.00 0.00 C ATOM 26 OG1 THR A 3 -110.007 -56.591 66.274 1.00 0.00 O ATOM 27 CG2 THR A 3 -112.184 -56.948 67.249 1.00 0.00 C ATOM 0 H THR A 3 -109.100 -53.896 67.899 1.00 0.00 H new ATOM 0 HA THR A 3 -111.777 -54.446 66.885 1.00 0.00 H new ATOM 0 HB THR A 3 -110.326 -56.689 68.305 1.00 0.00 H new ATOM 0 HG1 THR A 3 -109.060 -56.565 66.526 1.00 0.00 H new ATOM 0 HG21 THR A 3 -112.067 -58.028 67.157 1.00 0.00 H new ATOM 0 HG22 THR A 3 -112.797 -56.722 68.122 1.00 0.00 H new ATOM 0 HG23 THR A 3 -112.669 -56.558 66.354 1.00 0.00 H new ATOM 35 N THR A 4 -111.034 -53.187 69.365 1.00 0.00 N ATOM 36 CA THR A 4 -111.318 -52.735 70.723 1.00 0.00 C ATOM 37 C THR A 4 -112.662 -52.017 70.778 1.00 0.00 C ATOM 38 O THR A 4 -113.099 -51.419 69.795 1.00 0.00 O ATOM 39 CB THR A 4 -110.213 -51.791 71.201 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.658 -51.141 70.077 1.00 0.00 O ATOM 41 CG2 THR A 4 -109.113 -52.591 71.901 1.00 0.00 C ATOM 0 H THR A 4 -110.606 -52.483 68.763 1.00 0.00 H new ATOM 0 HA THR A 4 -111.358 -53.607 71.376 1.00 0.00 H new ATOM 0 HB THR A 4 -110.630 -51.064 71.897 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.329 -51.913 72.239 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.534 -53.115 72.759 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.691 -53.315 71.205 1.00 0.00 H new ATOM 48 N THR A 5 -113.315 -52.081 71.935 1.00 0.00 N ATOM 49 CA THR A 5 -114.609 -51.433 72.107 1.00 0.00 C ATOM 50 C THR A 5 -114.428 -49.971 72.502 1.00 0.00 C ATOM 51 O THR A 5 -113.378 -49.579 73.010 1.00 0.00 O ATOM 52 CB THR A 5 -115.417 -52.158 73.186 1.00 0.00 C ATOM 53 OG1 THR A 5 -116.030 -51.202 74.039 1.00 0.00 O ATOM 54 CG2 THR A 5 -114.488 -53.056 74.005 1.00 0.00 C ATOM 0 H THR A 5 -112.972 -52.571 72.761 1.00 0.00 H new ATOM 0 HA THR A 5 -115.145 -51.478 71.159 1.00 0.00 H new ATOM 0 HB THR A 5 -116.186 -52.770 72.715 1.00 0.00 H new ATOM 0 HG1 THR A 5 -116.549 -51.665 74.729 1.00 0.00 H new ATOM 0 HG21 THR A 5 -115.064 -53.572 74.773 1.00 0.00 H new ATOM 0 HG22 THR A 5 -114.020 -53.790 73.349 1.00 0.00 H new ATOM 0 HG23 THR A 5 -113.717 -52.447 74.477 1.00 0.00 H new ATOM 62 N PRO A 6 -115.431 -49.167 72.276 1.00 0.00 N ATOM 63 CA PRO A 6 -115.399 -47.717 72.604 1.00 0.00 C ATOM 64 C PRO A 6 -114.810 -47.458 73.989 1.00 0.00 C ATOM 65 O PRO A 6 -115.538 -47.363 74.976 1.00 0.00 O ATOM 66 CB PRO A 6 -116.871 -47.277 72.548 1.00 0.00 C ATOM 67 CG PRO A 6 -117.678 -48.492 72.193 1.00 0.00 C ATOM 68 CD PRO A 6 -116.709 -49.554 71.681 1.00 0.00 C ATOM 0 HA PRO A 6 -114.766 -47.163 71.911 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -117.189 -46.870 73.508 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -117.011 -46.491 71.806 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -118.223 -48.858 73.063 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -118.419 -48.251 71.431 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -117.010 -50.555 71.992 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -116.659 -49.560 70.592 1.00 0.00 H new ATOM 76 N LEU A 7 -113.487 -47.345 74.052 1.00 0.00 N ATOM 77 CA LEU A 7 -112.811 -47.097 75.320 1.00 0.00 C ATOM 78 C LEU A 7 -112.968 -45.639 75.735 1.00 0.00 C ATOM 79 O LEU A 7 -112.401 -44.741 75.114 1.00 0.00 O ATOM 80 CB LEU A 7 -111.324 -47.436 75.194 1.00 0.00 C ATOM 81 CG LEU A 7 -110.552 -46.784 76.342 1.00 0.00 C ATOM 82 CD1 LEU A 7 -111.169 -47.208 77.677 1.00 0.00 C ATOM 83 CD2 LEU A 7 -109.090 -47.234 76.293 1.00 0.00 C ATOM 0 H LEU A 7 -112.866 -47.421 73.246 1.00 0.00 H new ATOM 0 HA LEU A 7 -113.265 -47.731 76.082 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -111.184 -48.517 75.215 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -110.940 -47.083 74.237 1.00 0.00 H new ATOM 0 HG LEU A 7 -110.604 -45.700 76.245 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -110.619 -46.744 78.496 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -112.211 -46.890 77.713 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -111.117 -48.292 77.774 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -108.539 -46.770 77.111 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -109.040 -48.318 76.391 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -108.649 -46.935 75.342 1.00 0.00 H new ATOM 95 N LYS A 8 -113.744 -45.410 76.791 1.00 0.00 N ATOM 96 CA LYS A 8 -113.969 -44.054 77.281 1.00 0.00 C ATOM 97 C LYS A 8 -114.369 -44.077 78.753 1.00 0.00 C ATOM 98 O LYS A 8 -114.938 -43.109 79.257 1.00 0.00 O ATOM 99 CB LYS A 8 -115.069 -43.379 76.461 1.00 0.00 C ATOM 100 CG LYS A 8 -116.325 -44.253 76.472 1.00 0.00 C ATOM 101 CD LYS A 8 -117.434 -43.566 75.673 1.00 0.00 C ATOM 102 CE LYS A 8 -118.781 -44.201 76.018 1.00 0.00 C ATOM 103 NZ LYS A 8 -119.683 -44.127 74.834 1.00 0.00 N ATOM 0 H LYS A 8 -114.224 -46.139 77.320 1.00 0.00 H new ATOM 0 HA LYS A 8 -113.042 -43.490 77.177 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -115.294 -42.396 76.875 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -114.730 -43.224 75.437 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -116.104 -45.230 76.042 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -116.653 -44.423 77.497 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -117.454 -42.500 75.901 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -117.239 -43.660 74.605 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -118.640 -45.240 76.316 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -119.232 -43.685 76.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -120.600 -44.559 75.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -119.827 -43.132 74.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -119.253 -44.639 74.037 1.00 0.00 H new HETATM 117 N NH2 A 9 -114.105 -45.131 79.475 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -109.681 -48.953 70.888 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.242 -49.862 69.967 1.00 0.00 C HETATM 123 C2 A2G A 10 -109.979 -49.336 68.555 1.00 0.00 C HETATM 124 N2 A2G A 10 -110.588 -50.222 67.569 1.00 0.00 N HETATM 125 C3 A2G A 10 -108.469 -49.250 68.324 1.00 0.00 C HETATM 126 O3 A2G A 10 -108.215 -48.592 67.092 1.00 0.00 O HETATM 127 C4 A2G A 10 -107.823 -48.462 69.466 1.00 0.00 C HETATM 128 O4 A2G A 10 -108.216 -47.100 69.383 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.276 -49.043 70.806 1.00 0.00 C HETATM 130 C6 A2G A 10 -107.666 -48.234 71.953 1.00 0.00 C HETATM 131 O6 A2G A 10 -106.315 -47.924 71.646 1.00 0.00 O HETATM 132 C7 A2G A 10 -111.587 -49.806 66.797 1.00 0.00 C HETATM 133 O7 A2G A 10 -112.056 -48.670 66.861 1.00 0.00 O HETATM 134 C8 A2G A 10 -112.178 -50.842 65.846 1.00 0.00 C HETATM 0 HO4 A2G A 10 -109.072 -46.978 69.845 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -108.212 -47.622 67.234 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.242 -51.176 67.470 1.00 0.00 H new HETATM 0 H8B A2G A 10 -111.402 -51.198 65.168 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.571 -51.681 66.420 1.00 0.00 H new HETATM 0 H8 A2G A 10 -112.984 -50.388 65.269 1.00 0.00 H new HETATM 0 H6 A2G A 10 -107.718 -48.803 72.881 1.00 0.00 H new HETATM 0 H5 A2G A 10 -107.954 -50.082 70.879 1.00 0.00 H new HETATM 0 H4 A2G A 10 -106.738 -48.532 69.388 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.048 -50.255 68.292 1.00 0.00 H new HETATM 0 H2 A2G A 10 -110.419 -48.345 68.448 1.00 0.00 H new HETATM 0 H15 A2G A 10 -105.924 -47.404 72.379 1.00 0.00 H new HETATM 0 H14 A2G A 10 -108.235 -47.317 72.108 1.00 0.00 H new