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 -71:sc= 0.909 USER MOD Single : A 5 THR OG1 : rot 120:sc= -0.454 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 98:sc= 0.0722 USER MOD Single : A 10 A2G O4 : rot 95:sc= 0.0756 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0219 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -105.799 -54.971 66.874 1.00 0.00 C HETATM 2 O ACE A 1 -106.456 -55.207 67.888 1.00 0.00 O HETATM 3 CH3 ACE A 1 -104.454 -55.650 66.636 1.00 0.00 C HETATM 0 H1 ACE A 1 -104.496 -56.227 65.712 1.00 0.00 H new HETATM 0 H2 ACE A 1 -103.674 -54.893 66.556 1.00 0.00 H new HETATM 0 H3 ACE A 1 -104.230 -56.315 67.470 1.00 0.00 H new ATOM 7 N PRO A 2 -106.211 -54.137 65.960 1.00 0.00 N ATOM 8 CA PRO A 2 -107.499 -53.401 66.055 1.00 0.00 C ATOM 9 C PRO A 2 -108.643 -54.307 66.506 1.00 0.00 C ATOM 10 O PRO A 2 -109.205 -55.056 65.707 1.00 0.00 O ATOM 11 CB PRO A 2 -107.749 -52.876 64.632 1.00 0.00 C ATOM 12 CG PRO A 2 -106.597 -53.336 63.787 1.00 0.00 C ATOM 13 CD PRO A 2 -105.492 -53.804 64.730 1.00 0.00 C ATOM 0 HA PRO A 2 -107.451 -52.604 66.796 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.692 -53.258 64.240 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.820 -51.788 64.629 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -106.906 -54.146 63.127 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -106.240 -52.525 63.151 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -104.961 -54.667 64.329 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -104.750 -53.023 64.898 1.00 0.00 H new ATOM 21 N THR A 3 -108.981 -54.231 67.788 1.00 0.00 N ATOM 22 CA THR A 3 -110.057 -55.049 68.334 1.00 0.00 C ATOM 23 C THR A 3 -110.691 -54.364 69.542 1.00 0.00 C ATOM 24 O THR A 3 -111.103 -55.024 70.495 1.00 0.00 O ATOM 25 CB THR A 3 -109.515 -56.418 68.748 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.423 -56.245 69.640 1.00 0.00 O ATOM 27 CG2 THR A 3 -109.048 -57.180 67.507 1.00 0.00 C ATOM 0 H THR A 3 -108.529 -53.616 68.465 1.00 0.00 H new ATOM 0 HA THR A 3 -110.817 -55.178 67.563 1.00 0.00 H new ATOM 0 HB THR A 3 -110.302 -56.985 69.245 1.00 0.00 H new ATOM 0 HG1 THR A 3 -107.650 -55.898 69.147 1.00 0.00 H new ATOM 0 HG21 THR A 3 -108.662 -58.155 67.803 1.00 0.00 H new ATOM 0 HG22 THR A 3 -109.888 -57.314 66.825 1.00 0.00 H new ATOM 0 HG23 THR A 3 -108.261 -56.615 67.008 1.00 0.00 H new ATOM 35 N THR A 4 -110.765 -53.038 69.493 1.00 0.00 N ATOM 36 CA THR A 4 -111.341 -52.274 70.592 1.00 0.00 C ATOM 37 C THR A 4 -112.812 -51.973 70.323 1.00 0.00 C ATOM 38 O THR A 4 -113.378 -52.435 69.332 1.00 0.00 O ATOM 39 CB THR A 4 -110.575 -50.961 70.776 1.00 0.00 C ATOM 40 OG1 THR A 4 -110.058 -50.564 69.524 1.00 0.00 O ATOM 41 CG2 THR A 4 -109.413 -51.171 71.747 1.00 0.00 C ATOM 0 H THR A 4 -110.436 -52.474 68.710 1.00 0.00 H new ATOM 0 HA THR A 4 -111.264 -52.870 71.502 1.00 0.00 H new ATOM 0 HB THR A 4 -111.244 -50.198 71.174 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.871 -50.234 71.874 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.800 -51.501 72.711 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.738 -51.929 71.349 1.00 0.00 H new ATOM 48 N THR A 5 -113.425 -51.196 71.210 1.00 0.00 N ATOM 49 CA THR A 5 -114.830 -50.839 71.057 1.00 0.00 C ATOM 50 C THR A 5 -115.127 -49.517 71.757 1.00 0.00 C ATOM 51 O THR A 5 -114.390 -49.094 72.648 1.00 0.00 O ATOM 52 CB THR A 5 -115.716 -51.940 71.644 1.00 0.00 C ATOM 53 OG1 THR A 5 -116.748 -51.351 72.422 1.00 0.00 O ATOM 54 CG2 THR A 5 -114.871 -52.861 72.526 1.00 0.00 C ATOM 0 H THR A 5 -112.974 -50.804 72.037 1.00 0.00 H new ATOM 0 HA THR A 5 -115.043 -50.730 69.994 1.00 0.00 H new ATOM 0 HB THR A 5 -116.158 -52.521 70.835 1.00 0.00 H new ATOM 0 HG1 THR A 5 -117.620 -51.601 72.052 1.00 0.00 H new ATOM 0 HG21 THR A 5 -115.503 -53.645 72.944 1.00 0.00 H new ATOM 0 HG22 THR A 5 -114.080 -53.313 71.927 1.00 0.00 H new ATOM 0 HG23 THR A 5 -114.427 -52.282 73.336 1.00 0.00 H new ATOM 62 N PRO A 6 -116.189 -48.866 71.368 1.00 0.00 N ATOM 63 CA PRO A 6 -116.601 -47.563 71.956 1.00 0.00 C ATOM 64 C PRO A 6 -116.507 -47.569 73.480 1.00 0.00 C ATOM 65 O PRO A 6 -117.363 -48.132 74.162 1.00 0.00 O ATOM 66 CB PRO A 6 -118.059 -47.381 71.501 1.00 0.00 C ATOM 67 CG PRO A 6 -118.415 -48.585 70.678 1.00 0.00 C ATOM 68 CD PRO A 6 -117.114 -49.300 70.322 1.00 0.00 C ATOM 0 HA PRO A 6 -115.951 -46.751 71.629 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -118.723 -47.291 72.361 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -118.169 -46.468 70.916 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -119.077 -49.248 71.235 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -118.948 -48.288 69.775 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -117.239 -50.383 70.320 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -116.759 -49.018 69.330 1.00 0.00 H new ATOM 76 N LEU A 7 -115.463 -46.936 74.005 1.00 0.00 N ATOM 77 CA LEU A 7 -115.266 -46.876 75.448 1.00 0.00 C ATOM 78 C LEU A 7 -114.266 -45.781 75.807 1.00 0.00 C ATOM 79 O LEU A 7 -113.828 -45.020 74.945 1.00 0.00 O ATOM 80 CB LEU A 7 -114.757 -48.224 75.963 1.00 0.00 C ATOM 81 CG LEU A 7 -115.874 -48.932 76.731 1.00 0.00 C ATOM 82 CD1 LEU A 7 -115.562 -50.426 76.826 1.00 0.00 C ATOM 83 CD2 LEU A 7 -115.974 -48.343 78.141 1.00 0.00 C ATOM 0 H LEU A 7 -114.746 -46.461 73.457 1.00 0.00 H new ATOM 0 HA LEU A 7 -116.223 -46.647 75.917 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -114.426 -48.843 75.129 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -113.893 -48.075 76.611 1.00 0.00 H new ATOM 0 HG LEU A 7 -116.820 -48.791 76.208 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -116.358 -50.930 77.373 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -115.488 -50.847 75.823 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -114.616 -50.568 77.349 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -116.770 -48.846 78.690 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -115.027 -48.485 78.663 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -116.196 -47.278 78.075 1.00 0.00 H new ATOM 95 N LYS A 8 -113.909 -45.709 77.086 1.00 0.00 N ATOM 96 CA LYS A 8 -112.960 -44.703 77.547 1.00 0.00 C ATOM 97 C LYS A 8 -111.527 -45.173 77.319 1.00 0.00 C ATOM 98 O LYS A 8 -110.936 -44.883 76.278 1.00 0.00 O ATOM 99 CB LYS A 8 -113.175 -44.426 79.036 1.00 0.00 C ATOM 100 CG LYS A 8 -114.275 -43.375 79.206 1.00 0.00 C ATOM 101 CD LYS A 8 -113.660 -41.975 79.131 1.00 0.00 C ATOM 102 CE LYS A 8 -113.233 -41.530 80.531 1.00 0.00 C ATOM 103 NZ LYS A 8 -112.448 -40.267 80.431 1.00 0.00 N ATOM 0 H LYS A 8 -114.259 -46.330 77.815 1.00 0.00 H new ATOM 0 HA LYS A 8 -113.126 -43.788 76.978 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -113.453 -45.345 79.551 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -112.248 -44.074 79.489 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -115.030 -43.494 78.429 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -114.779 -43.512 80.163 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -112.800 -41.979 78.461 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -114.382 -41.271 78.718 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -114.110 -41.377 81.159 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -112.633 -42.307 81.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -112.157 -39.963 81.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -111.604 -40.428 79.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -113.035 -39.527 79.996 1.00 0.00 H new HETATM 117 N NH2 A 9 -110.930 -45.887 78.233 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -110.725 -48.328 69.575 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.916 -49.590 68.975 1.00 0.00 C HETATM 123 C2 A2G A 10 -110.603 -49.463 67.483 1.00 0.00 C HETATM 124 N2 A2G A 10 -110.838 -50.735 66.811 1.00 0.00 N HETATM 125 C3 A2G A 10 -109.143 -49.039 67.311 1.00 0.00 C HETATM 126 O3 A2G A 10 -108.894 -48.739 65.946 1.00 0.00 O HETATM 127 C4 A2G A 10 -108.868 -47.798 68.164 1.00 0.00 C HETATM 128 O4 A2G A 10 -109.568 -46.687 67.621 1.00 0.00 O HETATM 129 C5 A2G A 10 -109.342 -48.048 69.597 1.00 0.00 C HETATM 130 C6 A2G A 10 -109.108 -46.796 70.445 1.00 0.00 C HETATM 131 O6 A2G A 10 -107.734 -46.441 70.392 1.00 0.00 O HETATM 132 C7 A2G A 10 -111.739 -50.843 65.840 1.00 0.00 C HETATM 133 O7 A2G A 10 -112.423 -49.896 65.451 1.00 0.00 O HETATM 134 C8 A2G A 10 -111.874 -52.219 65.197 1.00 0.00 C HETATM 0 HO4 A2G A 10 -110.429 -46.587 68.079 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -108.947 -47.770 65.809 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.302 -51.556 67.091 1.00 0.00 H new HETATM 0 H8B A2G A 10 -110.921 -52.510 64.756 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.160 -52.948 65.955 1.00 0.00 H new HETATM 0 H8 A2G A 10 -112.638 -52.184 64.420 1.00 0.00 H new HETATM 0 H6 A2G A 10 -109.408 -46.981 71.477 1.00 0.00 H new HETATM 0 H5 A2G A 10 -108.789 -48.885 70.023 1.00 0.00 H new HETATM 0 H4 A2G A 10 -107.798 -47.589 68.167 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.490 -49.851 67.629 1.00 0.00 H new HETATM 0 H2 A2G A 10 -111.255 -48.711 67.038 1.00 0.00 H new HETATM 0 H15 A2G A 10 -107.582 -45.638 70.933 1.00 0.00 H new HETATM 0 H14 A2G A 10 -109.722 -45.974 70.077 1.00 0.00 H new