USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 90 hydrogens (33 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 5 THR OG1 : rot 51:sc= 0.143 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 85:sc= 0.0653 USER MOD Single : A 10 A2G O4 : rot 93:sc= 0.0768 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0642 USER MOD Single : A 11 A2G O3 : rot 86:sc= 0.0739 USER MOD Single : A 11 A2G O4 : rot 122:sc= -0.23 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.862 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.485 -53.383 -19.770 1.00 0.00 C HETATM 2 O ACE A 1 0.376 -53.527 -18.903 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.807 -52.692 -19.452 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.919 -51.812 -20.085 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.631 -53.380 -19.638 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.817 -52.389 -18.405 1.00 0.00 H new ATOM 7 N PRO A 2 -0.317 -53.809 -20.992 1.00 0.00 N ATOM 8 CA PRO A 2 0.918 -54.501 -21.447 1.00 0.00 C ATOM 9 C PRO A 2 2.181 -53.805 -20.947 1.00 0.00 C ATOM 10 O PRO A 2 2.423 -52.638 -21.256 1.00 0.00 O ATOM 11 CB PRO A 2 0.842 -54.453 -22.982 1.00 0.00 C ATOM 12 CG PRO A 2 -0.427 -53.736 -23.337 1.00 0.00 C ATOM 13 CD PRO A 2 -1.288 -53.675 -22.077 1.00 0.00 C ATOM 0 HA PRO A 2 0.974 -55.518 -21.058 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.707 -53.933 -23.395 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.846 -55.460 -23.400 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.211 -52.732 -23.702 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.953 -54.260 -24.136 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.836 -52.735 -22.011 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.026 -54.477 -22.056 1.00 0.00 H new ATOM 21 N THR A 3 2.981 -54.530 -20.171 1.00 0.00 N ATOM 22 CA THR A 3 4.216 -53.972 -19.632 1.00 0.00 C ATOM 23 C THR A 3 5.405 -54.356 -20.507 1.00 0.00 C ATOM 24 O THR A 3 5.255 -55.086 -21.488 1.00 0.00 O ATOM 25 CB THR A 3 4.444 -54.482 -18.207 1.00 0.00 C ATOM 26 OG1 THR A 3 4.619 -55.882 -18.253 1.00 0.00 O ATOM 27 CG2 THR A 3 3.222 -54.166 -17.343 1.00 0.00 C ATOM 0 H THR A 3 2.798 -55.497 -19.903 1.00 0.00 H new ATOM 0 HA THR A 3 4.124 -52.886 -19.618 1.00 0.00 H new ATOM 0 HB THR A 3 5.324 -53.999 -17.781 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.389 -54.531 -16.330 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.062 -53.088 -17.319 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.343 -54.654 -17.764 1.00 0.00 H new ATOM 34 N THR A 4 6.584 -53.861 -20.147 1.00 0.00 N ATOM 35 CA THR A 4 7.792 -54.160 -20.908 1.00 0.00 C ATOM 36 C THR A 4 8.953 -54.471 -19.969 1.00 0.00 C ATOM 37 O THR A 4 8.955 -54.057 -18.810 1.00 0.00 O ATOM 38 CB THR A 4 8.158 -52.969 -21.798 1.00 0.00 C ATOM 39 OG1 THR A 4 8.421 -51.856 -20.974 1.00 0.00 O ATOM 40 CG2 THR A 4 6.987 -52.635 -22.722 1.00 0.00 C ATOM 0 H THR A 4 6.729 -53.255 -19.339 1.00 0.00 H new ATOM 0 HA THR A 4 7.599 -55.033 -21.531 1.00 0.00 H new ATOM 0 HB THR A 4 9.034 -53.215 -22.399 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.252 -51.787 -23.353 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.761 -53.497 -23.349 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.112 -52.382 -22.123 1.00 0.00 H new ATOM 47 N THR A 5 9.939 -55.203 -20.478 1.00 0.00 N ATOM 48 CA THR A 5 11.100 -55.567 -19.674 1.00 0.00 C ATOM 49 C THR A 5 12.113 -54.426 -19.647 1.00 0.00 C ATOM 50 O THR A 5 12.157 -53.600 -20.558 1.00 0.00 O ATOM 51 CB THR A 5 11.759 -56.824 -20.246 1.00 0.00 C ATOM 52 OG1 THR A 5 11.512 -56.891 -21.644 1.00 0.00 O ATOM 53 CG2 THR A 5 11.179 -58.063 -19.564 1.00 0.00 C ATOM 0 H THR A 5 9.958 -55.553 -21.436 1.00 0.00 H new ATOM 0 HA THR A 5 10.765 -55.764 -18.656 1.00 0.00 H new ATOM 0 HB THR A 5 12.834 -56.784 -20.067 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.754 -56.037 -22.060 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.650 -58.957 -19.973 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.369 -58.011 -18.492 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.104 -58.106 -19.740 1.00 0.00 H new ATOM 61 N PRO A 6 12.918 -54.374 -18.623 1.00 0.00 N ATOM 62 CA PRO A 6 13.951 -53.315 -18.456 1.00 0.00 C ATOM 63 C PRO A 6 14.716 -53.055 -19.750 1.00 0.00 C ATOM 64 O PRO A 6 15.142 -53.990 -20.429 1.00 0.00 O ATOM 65 CB PRO A 6 14.889 -53.861 -17.368 1.00 0.00 C ATOM 66 CG PRO A 6 14.356 -55.205 -16.963 1.00 0.00 C ATOM 67 CD PRO A 6 12.934 -55.318 -17.507 1.00 0.00 C ATOM 0 HA PRO A 6 13.505 -52.358 -18.186 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.908 -53.948 -17.745 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.922 -53.186 -16.513 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.983 -56.002 -17.362 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.361 -55.308 -15.878 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.710 -56.333 -17.837 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.193 -55.058 -16.751 1.00 0.00 H new ATOM 75 N LEU A 7 14.887 -51.781 -20.086 1.00 0.00 N ATOM 76 CA LEU A 7 15.603 -51.410 -21.301 1.00 0.00 C ATOM 77 C LEU A 7 17.102 -51.628 -21.126 1.00 0.00 C ATOM 78 O LEU A 7 17.748 -50.956 -20.323 1.00 0.00 O ATOM 79 CB LEU A 7 15.335 -49.941 -21.638 1.00 0.00 C ATOM 80 CG LEU A 7 13.841 -49.742 -21.897 1.00 0.00 C ATOM 81 CD1 LEU A 7 13.434 -48.327 -21.479 1.00 0.00 C ATOM 82 CD2 LEU A 7 13.553 -49.935 -23.388 1.00 0.00 C ATOM 0 H LEU A 7 14.542 -50.993 -19.538 1.00 0.00 H new ATOM 0 HA LEU A 7 15.248 -52.040 -22.117 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.661 -49.303 -20.816 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.910 -49.648 -22.517 1.00 0.00 H new ATOM 0 HG LEU A 7 13.272 -50.470 -21.318 1.00 0.00 H new ATOM 0 HD11 LEU A 7 12.369 -48.185 -21.664 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.640 -48.188 -20.418 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.003 -47.599 -22.058 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.488 -49.793 -23.574 1.00 0.00 H new ATOM 0 HD22 LEU A 7 14.122 -49.207 -23.966 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.843 -50.942 -23.687 1.00 0.00 H new ATOM 94 N LYS A 8 17.650 -52.572 -21.885 1.00 0.00 N ATOM 95 CA LYS A 8 19.075 -52.871 -21.807 1.00 0.00 C ATOM 96 C LYS A 8 19.874 -51.904 -22.675 1.00 0.00 C ATOM 97 O LYS A 8 21.089 -52.046 -22.807 1.00 0.00 O ATOM 98 CB LYS A 8 19.335 -54.306 -22.266 1.00 0.00 C ATOM 99 CG LYS A 8 18.343 -54.677 -23.369 1.00 0.00 C ATOM 100 CD LYS A 8 17.091 -55.297 -22.744 1.00 0.00 C ATOM 101 CE LYS A 8 17.288 -56.807 -22.596 1.00 0.00 C ATOM 102 NZ LYS A 8 16.116 -57.394 -21.890 1.00 0.00 N ATOM 0 H LYS A 8 17.133 -53.139 -22.557 1.00 0.00 H new ATOM 0 HA LYS A 8 19.393 -52.759 -20.771 1.00 0.00 H new ATOM 0 HB2 LYS A 8 20.357 -54.402 -22.634 1.00 0.00 H new ATOM 0 HB3 LYS A 8 19.233 -54.992 -21.425 1.00 0.00 H new ATOM 0 HG2 LYS A 8 18.074 -53.791 -23.944 1.00 0.00 H new ATOM 0 HG3 LYS A 8 18.802 -55.381 -24.064 1.00 0.00 H new ATOM 0 HD2 LYS A 8 16.897 -54.848 -21.770 1.00 0.00 H new ATOM 0 HD3 LYS A 8 16.221 -55.093 -23.368 1.00 0.00 H new ATOM 0 HE2 LYS A 8 17.403 -57.267 -23.577 1.00 0.00 H new ATOM 0 HE3 LYS A 8 18.202 -57.012 -22.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 16.250 -58.420 -21.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 16.026 -56.962 -20.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 15.252 -57.210 -22.439 1.00 0.00 H new HETATM 116 N NH2 A 9 19.259 -50.924 -23.280 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.281 -56.096 -16.629 1.00 0.00 O HETATM 121 C1 A2G A 10 5.948 -56.269 -17.988 1.00 0.00 C HETATM 122 C2 A2G A 10 6.093 -57.753 -18.329 1.00 0.00 C HETATM 123 N2 A2G A 10 5.769 -57.978 -19.733 1.00 0.00 N HETATM 124 C3 A2G A 10 5.157 -58.569 -17.436 1.00 0.00 C HETATM 125 O3 A2G A 10 5.389 -59.953 -17.650 1.00 0.00 O HETATM 126 C4 A2G A 10 5.424 -58.229 -15.966 1.00 0.00 C HETATM 127 O4 A2G A 10 6.716 -58.696 -15.602 1.00 0.00 O HETATM 128 C5 A2G A 10 5.355 -56.713 -15.763 1.00 0.00 C HETATM 129 C6 A2G A 10 5.728 -56.369 -14.320 1.00 0.00 C HETATM 130 O6 A2G A 10 5.424 -57.470 -13.477 1.00 0.00 O HETATM 131 C7 A2G A 10 6.633 -58.567 -20.552 1.00 0.00 C HETATM 132 O7 A2G A 10 7.745 -58.956 -20.188 1.00 0.00 O HETATM 133 C8 A2G A 10 6.165 -58.778 -21.987 1.00 0.00 C HETATM 0 HO4 A2G A 10 7.370 -57.976 -15.722 1.00 0.00 H new HETATM 0 HO3 A2G A 10 6.136 -60.250 -17.090 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.863 -57.678 -20.092 1.00 0.00 H new HETATM 0 H8B A2G A 10 5.273 -59.405 -21.990 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.932 -57.814 -22.439 1.00 0.00 H new HETATM 0 H8 A2G A 10 6.954 -59.266 -22.559 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.181 -55.485 -13.993 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.344 -56.363 -15.973 1.00 0.00 H new HETATM 0 H4 A2G A 10 4.670 -58.709 -15.342 1.00 0.00 H new HETATM 0 H3 A2G A 10 4.122 -58.330 -17.681 1.00 0.00 H new HETATM 0 H2 A2G A 10 7.123 -58.066 -18.156 1.00 0.00 H new HETATM 0 H15 A2G A 10 5.665 -57.250 -12.553 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.789 -56.130 -14.255 1.00 0.00 H new HETATM 148 O A2G A 11 9.818 -50.681 -22.429 1.00 0.00 O HETATM 149 C1 A2G A 11 9.710 -51.324 -21.180 1.00 0.00 C HETATM 150 C2 A2G A 11 9.982 -50.288 -20.086 1.00 0.00 C HETATM 151 N2 A2G A 11 9.894 -50.911 -18.772 1.00 0.00 N HETATM 152 C3 A2G A 11 8.959 -49.156 -20.201 1.00 0.00 C HETATM 153 O3 A2G A 11 9.290 -48.126 -19.282 1.00 0.00 O HETATM 154 C4 A2G A 11 8.976 -48.591 -21.625 1.00 0.00 C HETATM 155 O4 A2G A 11 10.215 -47.939 -21.860 1.00 0.00 O HETATM 156 C5 A2G A 11 8.799 -49.728 -22.636 1.00 0.00 C HETATM 157 C6 A2G A 11 8.926 -49.177 -24.058 1.00 0.00 C HETATM 158 O6 A2G A 11 10.277 -48.819 -24.309 1.00 0.00 O HETATM 159 C7 A2G A 11 10.902 -50.840 -17.908 1.00 0.00 C HETATM 160 O7 A2G A 11 11.956 -50.254 -18.156 1.00 0.00 O HETATM 161 C8 A2G A 11 10.674 -51.498 -16.551 1.00 0.00 C HETATM 0 HO4 A2G A 11 10.660 -48.350 -22.630 1.00 0.00 H new HETATM 0 HO3 A2G A 11 9.942 -47.519 -19.691 1.00 0.00 H new HETATM 0 HN2 A2G A 11 9.044 -51.410 -18.510 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.822 -51.029 -16.058 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.473 -52.560 -16.691 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.564 -51.376 -15.933 1.00 0.00 H new HETATM 0 H6 A2G A 11 8.280 -48.308 -24.182 1.00 0.00 H new HETATM 0 H5 A2G A 11 7.817 -50.183 -22.505 1.00 0.00 H new HETATM 0 H4 A2G A 11 8.160 -47.878 -21.739 1.00 0.00 H new HETATM 0 H3 A2G A 11 7.965 -49.542 -19.976 1.00 0.00 H new HETATM 0 H2 A2G A 11 10.987 -49.884 -20.210 1.00 0.00 H new HETATM 0 H15 A2G A 11 10.358 -48.467 -25.220 1.00 0.00 H new HETATM 0 H14 A2G A 11 8.597 -49.925 -24.780 1.00 0.00 H new