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 180:sc= -0.0079 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 95:sc= 0.0511 USER MOD Single : A 10 A2G O4 : rot 82:sc= 0.0693 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0798 USER MOD Single : A 11 A2G O3 : rot 87:sc= 0.0694 USER MOD Single : A 11 A2G O4 : rot 134:sc= 0.886 USER MOD Single : A 11 A2G O6 : rot 34:sc= 1.06 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.712 -52.797 -18.972 1.00 0.00 C HETATM 2 O ACE A 1 -0.187 -53.230 -17.946 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.872 -51.809 -18.901 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.594 -50.884 -19.406 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.747 -52.240 -19.388 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.105 -51.596 -17.858 1.00 0.00 H new ATOM 7 N PRO A 2 -0.309 -53.155 -20.160 1.00 0.00 N ATOM 8 CA PRO A 2 0.810 -54.109 -20.385 1.00 0.00 C ATOM 9 C PRO A 2 2.170 -53.461 -20.135 1.00 0.00 C ATOM 10 O PRO A 2 2.370 -52.283 -20.426 1.00 0.00 O ATOM 11 CB PRO A 2 0.668 -54.528 -21.856 1.00 0.00 C ATOM 12 CG PRO A 2 -0.525 -53.802 -22.406 1.00 0.00 C ATOM 13 CD PRO A 2 -0.879 -52.689 -21.423 1.00 0.00 C ATOM 0 HA PRO A 2 0.761 -54.955 -19.699 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.567 -54.274 -22.418 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.535 -55.607 -21.939 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.302 -53.388 -23.389 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.365 -54.485 -22.531 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.452 -51.734 -21.728 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.957 -52.547 -21.349 1.00 0.00 H new ATOM 21 N THR A 3 3.101 -54.241 -19.595 1.00 0.00 N ATOM 22 CA THR A 3 4.438 -53.734 -19.311 1.00 0.00 C ATOM 23 C THR A 3 5.397 -54.088 -20.443 1.00 0.00 C ATOM 24 O THR A 3 4.984 -54.608 -21.480 1.00 0.00 O ATOM 25 CB THR A 3 4.954 -54.327 -17.999 1.00 0.00 C ATOM 26 OG1 THR A 3 5.000 -55.731 -18.126 1.00 0.00 O ATOM 27 CG2 THR A 3 4.003 -53.966 -16.856 1.00 0.00 C ATOM 0 H THR A 3 2.956 -55.220 -19.347 1.00 0.00 H new ATOM 0 HA THR A 3 4.383 -52.649 -19.222 1.00 0.00 H new ATOM 0 HB THR A 3 5.946 -53.929 -17.784 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.376 -54.391 -15.924 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.943 -52.882 -16.762 1.00 0.00 H new ATOM 0 HG23 THR A 3 3.012 -54.367 -17.067 1.00 0.00 H new ATOM 34 N THR A 4 6.679 -53.803 -20.237 1.00 0.00 N ATOM 35 CA THR A 4 7.689 -54.097 -21.248 1.00 0.00 C ATOM 36 C THR A 4 8.929 -54.708 -20.604 1.00 0.00 C ATOM 37 O THR A 4 9.075 -54.696 -19.382 1.00 0.00 O ATOM 38 CB THR A 4 8.075 -52.814 -21.989 1.00 0.00 C ATOM 39 OG1 THR A 4 7.970 -51.728 -21.095 1.00 0.00 O ATOM 40 CG2 THR A 4 7.119 -52.584 -23.160 1.00 0.00 C ATOM 0 H THR A 4 7.041 -53.372 -19.386 1.00 0.00 H new ATOM 0 HA THR A 4 7.271 -54.813 -21.956 1.00 0.00 H new ATOM 0 HB THR A 4 9.094 -52.902 -22.366 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.398 -51.670 -23.684 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.176 -53.428 -23.848 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.100 -52.490 -22.785 1.00 0.00 H new ATOM 47 N THR A 5 9.818 -55.241 -21.435 1.00 0.00 N ATOM 48 CA THR A 5 11.043 -55.856 -20.936 1.00 0.00 C ATOM 49 C THR A 5 12.103 -54.793 -20.666 1.00 0.00 C ATOM 50 O THR A 5 11.924 -53.621 -20.998 1.00 0.00 O ATOM 51 CB THR A 5 11.576 -56.864 -21.956 1.00 0.00 C ATOM 52 OG1 THR A 5 12.689 -56.301 -22.638 1.00 0.00 O ATOM 53 CG2 THR A 5 10.477 -57.204 -22.963 1.00 0.00 C ATOM 0 H THR A 5 9.715 -55.260 -22.450 1.00 0.00 H new ATOM 0 HA THR A 5 10.815 -56.372 -20.003 1.00 0.00 H new ATOM 0 HB THR A 5 11.886 -57.773 -21.441 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.033 -56.946 -23.291 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.858 -57.922 -23.689 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.624 -57.636 -22.439 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.164 -56.297 -23.480 1.00 0.00 H new ATOM 61 N PRO A 6 13.198 -55.185 -20.072 1.00 0.00 N ATOM 62 CA PRO A 6 14.322 -54.265 -19.753 1.00 0.00 C ATOM 63 C PRO A 6 15.139 -53.909 -20.993 1.00 0.00 C ATOM 64 O PRO A 6 15.792 -54.768 -21.585 1.00 0.00 O ATOM 65 CB PRO A 6 15.178 -55.040 -18.740 1.00 0.00 C ATOM 66 CG PRO A 6 14.508 -56.365 -18.522 1.00 0.00 C ATOM 67 CD PRO A 6 13.484 -56.552 -19.639 1.00 0.00 C ATOM 0 HA PRO A 6 13.962 -53.314 -19.361 1.00 0.00 H new ATOM 0 HB2 PRO A 6 16.191 -55.178 -19.117 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.259 -54.490 -17.803 1.00 0.00 H new ATOM 0 HG2 PRO A 6 15.241 -57.172 -18.535 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.021 -56.392 -17.547 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.884 -57.156 -20.454 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.586 -57.056 -19.280 1.00 0.00 H new ATOM 75 N LEU A 7 15.097 -52.638 -21.379 1.00 0.00 N ATOM 76 CA LEU A 7 15.837 -52.180 -22.549 1.00 0.00 C ATOM 77 C LEU A 7 17.329 -52.100 -22.243 1.00 0.00 C ATOM 78 O LEU A 7 17.922 -51.023 -22.279 1.00 0.00 O ATOM 79 CB LEU A 7 15.329 -50.805 -22.984 1.00 0.00 C ATOM 80 CG LEU A 7 14.005 -50.962 -23.733 1.00 0.00 C ATOM 81 CD1 LEU A 7 12.972 -51.618 -22.815 1.00 0.00 C ATOM 82 CD2 LEU A 7 13.499 -49.586 -24.168 1.00 0.00 C ATOM 0 H LEU A 7 14.562 -51.912 -20.903 1.00 0.00 H new ATOM 0 HA LEU A 7 15.681 -52.896 -23.356 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.192 -50.164 -22.113 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.066 -50.320 -23.624 1.00 0.00 H new ATOM 0 HG LEU A 7 14.158 -51.588 -24.612 1.00 0.00 H new ATOM 0 HD11 LEU A 7 12.029 -51.729 -23.350 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.332 -52.599 -22.505 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.819 -50.993 -21.935 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.555 -49.697 -24.702 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.347 -48.960 -23.289 1.00 0.00 H new ATOM 0 HD23 LEU A 7 14.234 -49.119 -24.824 1.00 0.00 H new ATOM 94 N LYS A 8 17.929 -53.247 -21.939 1.00 0.00 N ATOM 95 CA LYS A 8 19.352 -53.294 -21.627 1.00 0.00 C ATOM 96 C LYS A 8 19.911 -54.690 -21.883 1.00 0.00 C ATOM 97 O LYS A 8 21.127 -54.878 -21.904 1.00 0.00 O ATOM 98 CB LYS A 8 19.579 -52.913 -20.162 1.00 0.00 C ATOM 99 CG LYS A 8 19.354 -54.138 -19.275 1.00 0.00 C ATOM 100 CD LYS A 8 19.039 -53.684 -17.848 1.00 0.00 C ATOM 101 CE LYS A 8 20.180 -52.808 -17.327 1.00 0.00 C ATOM 102 NZ LYS A 8 20.294 -52.966 -15.850 1.00 0.00 N ATOM 0 H LYS A 8 17.455 -54.150 -21.902 1.00 0.00 H new ATOM 0 HA LYS A 8 19.869 -52.583 -22.272 1.00 0.00 H new ATOM 0 HB2 LYS A 8 20.592 -52.534 -20.027 1.00 0.00 H new ATOM 0 HB3 LYS A 8 18.898 -52.112 -19.874 1.00 0.00 H new ATOM 0 HG2 LYS A 8 18.533 -54.738 -19.667 1.00 0.00 H new ATOM 0 HG3 LYS A 8 20.241 -54.771 -19.279 1.00 0.00 H new ATOM 0 HD2 LYS A 8 18.102 -53.127 -17.831 1.00 0.00 H new ATOM 0 HD3 LYS A 8 18.907 -54.551 -17.200 1.00 0.00 H new ATOM 0 HE2 LYS A 8 21.117 -53.090 -17.807 1.00 0.00 H new ATOM 0 HE3 LYS A 8 19.995 -51.764 -17.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 21.070 -52.370 -15.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 19.402 -52.677 -15.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 20.490 -53.961 -15.621 1.00 0.00 H new HETATM 116 N NH2 A 9 19.090 -55.685 -22.082 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.866 -56.178 -16.796 1.00 0.00 O HETATM 121 C1 A2G A 10 6.317 -56.233 -18.094 1.00 0.00 C HETATM 122 C2 A2G A 10 6.282 -57.698 -18.536 1.00 0.00 C HETATM 123 N2 A2G A 10 5.726 -57.803 -19.880 1.00 0.00 N HETATM 124 C3 A2G A 10 5.430 -58.499 -17.550 1.00 0.00 C HETATM 125 O3 A2G A 10 5.497 -59.879 -17.878 1.00 0.00 O HETATM 126 C4 A2G A 10 5.959 -58.286 -16.129 1.00 0.00 C HETATM 127 O4 A2G A 10 7.255 -58.858 -16.016 1.00 0.00 O HETATM 128 C5 A2G A 10 6.036 -56.787 -15.833 1.00 0.00 C HETATM 129 C6 A2G A 10 6.648 -56.565 -14.448 1.00 0.00 C HETATM 130 O6 A2G A 10 6.187 -57.574 -13.561 1.00 0.00 O HETATM 131 C7 A2G A 10 6.415 -58.370 -20.866 1.00 0.00 C HETATM 132 O7 A2G A 10 7.544 -58.834 -20.714 1.00 0.00 O HETATM 133 C8 A2G A 10 5.738 -58.393 -22.232 1.00 0.00 C HETATM 0 HO4 A2G A 10 7.921 -58.231 -16.368 1.00 0.00 H new HETATM 0 HO3 A2G A 10 6.190 -60.311 -17.336 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.793 -57.435 -20.067 1.00 0.00 H new HETATM 0 H8B A2G A 10 4.800 -58.945 -22.164 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.536 -57.372 -22.555 1.00 0.00 H new HETATM 0 H8 A2G A 10 6.393 -58.879 -22.955 1.00 0.00 H new HETATM 0 H6 A2G A 10 6.373 -55.580 -14.070 1.00 0.00 H new HETATM 0 H5 A2G A 10 5.035 -56.357 -15.863 1.00 0.00 H new HETATM 0 H4 A2G A 10 5.287 -58.763 -15.416 1.00 0.00 H new HETATM 0 H3 A2G A 10 4.395 -58.162 -17.607 1.00 0.00 H new HETATM 0 H2 A2G A 10 7.296 -58.098 -18.549 1.00 0.00 H new HETATM 0 H15 A2G A 10 6.580 -57.434 -12.674 1.00 0.00 H new HETATM 0 H14 A2G A 10 7.736 -56.590 -14.511 1.00 0.00 H new HETATM 148 O A2G A 11 8.370 -49.901 -22.490 1.00 0.00 O HETATM 149 C1 A2G A 11 8.851 -50.676 -21.416 1.00 0.00 C HETATM 150 C2 A2G A 11 8.978 -49.766 -20.192 1.00 0.00 C HETATM 151 N2 A2G A 11 9.485 -50.524 -19.055 1.00 0.00 N HETATM 152 C3 A2G A 11 7.608 -49.173 -19.860 1.00 0.00 C HETATM 153 O3 A2G A 11 7.746 -48.221 -18.816 1.00 0.00 O HETATM 154 C4 A2G A 11 7.031 -48.485 -21.101 1.00 0.00 C HETATM 155 O4 A2G A 11 7.815 -47.344 -21.416 1.00 0.00 O HETATM 156 C5 A2G A 11 7.048 -49.456 -22.286 1.00 0.00 C HETATM 157 C6 A2G A 11 6.573 -48.735 -23.549 1.00 0.00 C HETATM 158 O6 A2G A 11 7.621 -47.919 -24.051 1.00 0.00 O HETATM 159 C7 A2G A 11 10.575 -50.138 -18.401 1.00 0.00 C HETATM 160 O7 A2G A 11 11.219 -49.133 -18.707 1.00 0.00 O HETATM 161 C8 A2G A 11 11.040 -51.047 -17.268 1.00 0.00 C HETATM 0 HO4 A2G A 11 8.008 -47.335 -22.377 1.00 0.00 H new HETATM 0 HO3 A2G A 11 7.966 -47.346 -19.198 1.00 0.00 H new HETATM 0 HN2 A2G A 11 8.994 -51.366 -18.756 1.00 0.00 H new HETATM 0 H8B A2G A 11 10.253 -51.126 -16.518 1.00 0.00 H new HETATM 0 H8A A2G A 11 11.264 -52.037 -17.665 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.936 -50.629 -16.810 1.00 0.00 H new HETATM 0 H6 A2G A 11 5.698 -48.125 -23.325 1.00 0.00 H new HETATM 0 H5 A2G A 11 6.390 -50.299 -22.076 1.00 0.00 H new HETATM 0 H4 A2G A 11 6.004 -48.180 -20.899 1.00 0.00 H new HETATM 0 H3 A2G A 11 6.936 -49.971 -19.542 1.00 0.00 H new HETATM 0 H2 A2G A 11 9.678 -48.960 -20.411 1.00 0.00 H new HETATM 0 H15 A2G A 11 8.483 -48.351 -23.877 1.00 0.00 H new HETATM 0 H14 A2G A 11 6.270 -49.461 -24.303 1.00 0.00 H new