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= -0.314 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.398 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 98:sc= 0.0758 USER MOD Single : A 10 A2G O4 : rot 96:sc= 0.0993 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.036 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -106.355 -55.230 66.167 1.00 0.00 C HETATM 2 O ACE A 1 -106.634 -55.215 67.366 1.00 0.00 O HETATM 3 CH3 ACE A 1 -105.317 -56.202 65.617 1.00 0.00 C HETATM 0 H1 ACE A 1 -105.782 -56.848 64.872 1.00 0.00 H new HETATM 0 H2 ACE A 1 -104.504 -55.643 65.155 1.00 0.00 H new HETATM 0 H3 ACE A 1 -104.922 -56.811 66.430 1.00 0.00 H new ATOM 7 N PRO A 2 -106.925 -54.424 65.313 1.00 0.00 N ATOM 8 CA PRO A 2 -107.954 -53.425 65.704 1.00 0.00 C ATOM 9 C PRO A 2 -109.309 -54.074 65.972 1.00 0.00 C ATOM 10 O PRO A 2 -110.054 -54.386 65.043 1.00 0.00 O ATOM 11 CB PRO A 2 -108.037 -52.469 64.502 1.00 0.00 C ATOM 12 CG PRO A 2 -107.052 -52.960 63.482 1.00 0.00 C ATOM 13 CD PRO A 2 -106.649 -54.380 63.878 1.00 0.00 C ATOM 0 HA PRO A 2 -107.688 -52.917 66.631 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -109.046 -52.456 64.089 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.803 -51.448 64.804 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -107.495 -52.951 62.486 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -106.178 -52.309 63.448 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -107.227 -55.128 63.335 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.598 -54.573 63.665 1.00 0.00 H new ATOM 21 N THR A 3 -109.620 -54.277 67.248 1.00 0.00 N ATOM 22 CA THR A 3 -110.888 -54.889 67.627 1.00 0.00 C ATOM 23 C THR A 3 -111.308 -54.433 69.021 1.00 0.00 C ATOM 24 O THR A 3 -111.885 -55.203 69.789 1.00 0.00 O ATOM 25 CB THR A 3 -110.758 -56.414 67.604 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.804 -56.792 66.621 1.00 0.00 O ATOM 27 CG2 THR A 3 -112.113 -57.038 67.269 1.00 0.00 C ATOM 0 H THR A 3 -109.016 -54.029 68.032 1.00 0.00 H new ATOM 0 HA THR A 3 -111.649 -54.578 66.911 1.00 0.00 H new ATOM 0 HB THR A 3 -110.431 -56.766 68.582 1.00 0.00 H new ATOM 0 HG1 THR A 3 -109.719 -57.768 66.606 1.00 0.00 H new ATOM 0 HG21 THR A 3 -112.019 -58.124 67.253 1.00 0.00 H new ATOM 0 HG22 THR A 3 -112.844 -56.748 68.024 1.00 0.00 H new ATOM 0 HG23 THR A 3 -112.443 -56.688 66.291 1.00 0.00 H new ATOM 35 N THR A 4 -111.015 -53.177 69.340 1.00 0.00 N ATOM 36 CA THR A 4 -111.360 -52.632 70.649 1.00 0.00 C ATOM 37 C THR A 4 -112.692 -51.892 70.588 1.00 0.00 C ATOM 38 O THR A 4 -113.032 -51.292 69.568 1.00 0.00 O ATOM 39 CB THR A 4 -110.262 -51.676 71.121 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.648 -51.099 69.989 1.00 0.00 O ATOM 41 CG2 THR A 4 -109.207 -52.447 71.916 1.00 0.00 C ATOM 0 H THR A 4 -110.544 -52.522 68.717 1.00 0.00 H new ATOM 0 HA THR A 4 -111.450 -53.458 71.354 1.00 0.00 H new ATOM 0 HB THR A 4 -110.699 -50.904 71.755 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.429 -51.760 72.249 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.674 -52.914 72.783 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.765 -53.217 71.283 1.00 0.00 H new ATOM 48 N THR A 5 -113.439 -51.937 71.685 1.00 0.00 N ATOM 49 CA THR A 5 -114.733 -51.267 71.744 1.00 0.00 C ATOM 50 C THR A 5 -114.561 -49.806 72.148 1.00 0.00 C ATOM 51 O THR A 5 -113.547 -49.427 72.733 1.00 0.00 O ATOM 52 CB THR A 5 -115.642 -51.974 72.751 1.00 0.00 C ATOM 53 OG1 THR A 5 -116.265 -51.007 73.585 1.00 0.00 O ATOM 54 CG2 THR A 5 -114.813 -52.931 73.607 1.00 0.00 C ATOM 0 H THR A 5 -113.174 -52.426 72.540 1.00 0.00 H new ATOM 0 HA THR A 5 -115.188 -51.307 70.754 1.00 0.00 H new ATOM 0 HB THR A 5 -116.406 -52.539 72.216 1.00 0.00 H new ATOM 0 HG1 THR A 5 -116.849 -51.459 74.230 1.00 0.00 H new ATOM 0 HG21 THR A 5 -115.462 -53.434 74.324 1.00 0.00 H new ATOM 0 HG22 THR A 5 -114.337 -53.673 72.966 1.00 0.00 H new ATOM 0 HG23 THR A 5 -114.047 -52.370 74.143 1.00 0.00 H new ATOM 62 N PRO A 6 -115.534 -48.989 71.848 1.00 0.00 N ATOM 63 CA PRO A 6 -115.506 -47.539 72.175 1.00 0.00 C ATOM 64 C PRO A 6 -115.017 -47.284 73.599 1.00 0.00 C ATOM 65 O PRO A 6 -115.784 -47.383 74.556 1.00 0.00 O ATOM 66 CB PRO A 6 -116.964 -47.080 72.009 1.00 0.00 C ATOM 67 CG PRO A 6 -117.759 -48.284 71.598 1.00 0.00 C ATOM 68 CD PRO A 6 -116.769 -49.361 71.160 1.00 0.00 C ATOM 0 HA PRO A 6 -114.816 -46.995 71.530 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -117.346 -46.666 72.942 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -117.038 -46.294 71.257 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -118.371 -48.640 72.427 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -118.439 -48.034 70.784 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -117.105 -50.357 71.449 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -116.639 -49.370 70.078 1.00 0.00 H new ATOM 76 N LEU A 7 -113.736 -46.955 73.728 1.00 0.00 N ATOM 77 CA LEU A 7 -113.155 -46.687 75.039 1.00 0.00 C ATOM 78 C LEU A 7 -113.583 -45.314 75.544 1.00 0.00 C ATOM 79 O LEU A 7 -113.461 -44.315 74.836 1.00 0.00 O ATOM 80 CB LEU A 7 -111.628 -46.750 74.957 1.00 0.00 C ATOM 81 CG LEU A 7 -111.167 -48.199 75.118 1.00 0.00 C ATOM 82 CD1 LEU A 7 -109.869 -48.413 74.338 1.00 0.00 C ATOM 83 CD2 LEU A 7 -110.924 -48.494 76.600 1.00 0.00 C ATOM 0 H LEU A 7 -113.085 -46.868 72.948 1.00 0.00 H new ATOM 0 HA LEU A 7 -113.512 -47.445 75.736 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -111.288 -46.353 74.000 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -111.186 -46.128 75.735 1.00 0.00 H new ATOM 0 HG LEU A 7 -111.936 -48.869 74.733 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -109.541 -49.446 74.453 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -110.040 -48.202 73.282 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -109.099 -47.743 74.722 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -110.595 -49.527 76.716 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -110.155 -47.823 76.983 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -111.848 -48.343 77.157 1.00 0.00 H new ATOM 95 N LYS A 8 -114.086 -45.272 76.774 1.00 0.00 N ATOM 96 CA LYS A 8 -114.529 -44.014 77.364 1.00 0.00 C ATOM 97 C LYS A 8 -113.350 -43.261 77.970 1.00 0.00 C ATOM 98 O LYS A 8 -112.199 -43.666 77.800 1.00 0.00 O ATOM 99 CB LYS A 8 -115.575 -44.285 78.447 1.00 0.00 C ATOM 100 CG LYS A 8 -116.943 -43.795 77.972 1.00 0.00 C ATOM 101 CD LYS A 8 -118.021 -44.253 78.956 1.00 0.00 C ATOM 102 CE LYS A 8 -119.311 -43.469 78.703 1.00 0.00 C ATOM 103 NZ LYS A 8 -120.485 -44.360 78.924 1.00 0.00 N ATOM 0 H LYS A 8 -114.196 -46.087 77.377 1.00 0.00 H new ATOM 0 HA LYS A 8 -114.970 -43.402 76.578 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -115.616 -45.351 78.668 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -115.296 -43.778 79.371 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -116.945 -42.708 77.895 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -117.155 -44.185 76.977 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -118.204 -45.321 78.840 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -117.683 -44.097 79.980 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -119.363 -42.609 79.370 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -119.321 -43.083 77.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -121.362 -43.828 78.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -120.436 -45.167 78.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -120.477 -44.708 79.904 1.00 0.00 H new HETATM 117 N NH2 A 9 -113.567 -42.183 78.673 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -109.608 -48.871 70.680 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.182 -49.809 69.798 1.00 0.00 C HETATM 123 C2 A2G A 10 -109.874 -49.370 68.365 1.00 0.00 C HETATM 124 N2 A2G A 10 -110.494 -50.286 67.415 1.00 0.00 N HETATM 125 C3 A2G A 10 -108.357 -49.349 68.162 1.00 0.00 C HETATM 126 O3 A2G A 10 -108.056 -48.769 66.903 1.00 0.00 O HETATM 127 C4 A2G A 10 -107.705 -48.524 69.274 1.00 0.00 C HETATM 128 O4 A2G A 10 -108.048 -47.156 69.109 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.206 -49.015 70.634 1.00 0.00 C HETATM 130 C6 A2G A 10 -107.588 -48.167 71.747 1.00 0.00 C HETATM 131 O6 A2G A 10 -106.177 -48.138 71.594 1.00 0.00 O HETATM 132 C7 A2G A 10 -111.460 -49.878 66.598 1.00 0.00 C HETATM 133 O7 A2G A 10 -111.886 -48.723 66.588 1.00 0.00 O HETATM 134 C8 A2G A 10 -111.995 -50.915 65.617 1.00 0.00 C HETATM 0 HO4 A2G A 10 -108.820 -46.942 69.674 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -107.817 -47.826 67.026 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.181 -51.256 67.377 1.00 0.00 H new HETATM 0 H8B A2G A 10 -111.185 -51.260 64.975 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.406 -51.760 66.169 1.00 0.00 H new HETATM 0 H8 A2G A 10 -112.777 -50.467 65.005 1.00 0.00 H new HETATM 0 H6 A2G A 10 -107.850 -48.580 72.721 1.00 0.00 H new HETATM 0 H5 A2G A 10 -107.925 -50.059 70.771 1.00 0.00 H new HETATM 0 H4 A2G A 10 -106.622 -48.637 69.224 1.00 0.00 H new HETATM 0 H3 A2G A 10 -107.972 -50.368 68.193 1.00 0.00 H new HETATM 0 H2 A2G A 10 -110.278 -48.372 68.196 1.00 0.00 H new HETATM 0 H15 A2G A 10 -105.782 -47.593 72.306 1.00 0.00 H new HETATM 0 H14 A2G A 10 -107.989 -47.154 71.712 1.00 0.00 H new