USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=8 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= 0.0383 USER MOD Single : A 8 LYS NZ :NH3+ -112:sc= -0.812 (180deg=-2.67!) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.0561 USER MOD Single : A 10 A2G O4 : rot 83:sc= 0.0708 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0424 USER MOD Single : A 11 A2G O3 : rot 96:sc= 0.0565 USER MOD Single : A 11 A2G O4 : rot 124:sc= 1.14 USER MOD Single : A 11 A2G O6 : rot 49:sc= 1.02 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.227 -53.118 -18.482 1.00 0.00 C HETATM 2 O ACE A 1 0.744 -52.992 -17.735 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.507 -52.324 -18.243 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.716 -51.700 -19.112 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.337 -53.012 -18.083 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.384 -51.692 -17.363 1.00 0.00 H new ATOM 7 N PRO A 2 -0.214 -53.927 -19.505 1.00 0.00 N ATOM 8 CA PRO A 2 0.963 -54.765 -19.861 1.00 0.00 C ATOM 9 C PRO A 2 2.269 -53.978 -19.786 1.00 0.00 C ATOM 10 O PRO A 2 2.315 -52.799 -20.135 1.00 0.00 O ATOM 11 CB PRO A 2 0.685 -55.226 -21.301 1.00 0.00 C ATOM 12 CG PRO A 2 -0.632 -54.629 -21.705 1.00 0.00 C ATOM 13 CD PRO A 2 -1.320 -54.133 -20.437 1.00 0.00 C ATOM 0 HA PRO A 2 1.087 -55.597 -19.168 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.479 -54.898 -21.971 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.649 -56.314 -21.358 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.482 -53.808 -22.406 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.250 -55.371 -22.211 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.872 -53.210 -20.615 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.034 -54.863 -20.057 1.00 0.00 H new ATOM 21 N THR A 3 3.327 -54.641 -19.330 1.00 0.00 N ATOM 22 CA THR A 3 4.629 -53.993 -19.215 1.00 0.00 C ATOM 23 C THR A 3 5.489 -54.299 -20.436 1.00 0.00 C ATOM 24 O THR A 3 5.056 -54.994 -21.355 1.00 0.00 O ATOM 25 CB THR A 3 5.343 -54.477 -17.950 1.00 0.00 C ATOM 26 OG1 THR A 3 5.582 -55.862 -18.071 1.00 0.00 O ATOM 27 CG2 THR A 3 4.456 -54.233 -16.729 1.00 0.00 C ATOM 0 H THR A 3 3.310 -55.618 -19.036 1.00 0.00 H new ATOM 0 HA THR A 3 4.474 -52.916 -19.155 1.00 0.00 H new ATOM 0 HB THR A 3 6.281 -53.936 -17.829 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.969 -54.579 -15.832 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.246 -53.167 -16.639 1.00 0.00 H new ATOM 0 HG23 THR A 3 3.519 -54.778 -16.845 1.00 0.00 H new ATOM 34 N THR A 4 6.712 -53.775 -20.439 1.00 0.00 N ATOM 35 CA THR A 4 7.625 -54.000 -21.552 1.00 0.00 C ATOM 36 C THR A 4 9.028 -54.311 -21.040 1.00 0.00 C ATOM 37 O THR A 4 9.305 -54.189 -19.847 1.00 0.00 O ATOM 38 CB THR A 4 7.671 -52.760 -22.449 1.00 0.00 C ATOM 39 OG1 THR A 4 7.406 -51.622 -21.658 1.00 0.00 O ATOM 40 CG2 THR A 4 6.599 -52.867 -23.535 1.00 0.00 C ATOM 0 H THR A 4 7.090 -53.196 -19.689 1.00 0.00 H new ATOM 0 HA THR A 4 7.263 -54.852 -22.127 1.00 0.00 H new ATOM 0 HB THR A 4 8.653 -52.682 -22.916 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.636 -51.982 -24.171 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.781 -53.756 -24.139 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.616 -52.939 -23.070 1.00 0.00 H new ATOM 47 N THR A 5 9.909 -54.715 -21.950 1.00 0.00 N ATOM 48 CA THR A 5 11.281 -55.041 -21.579 1.00 0.00 C ATOM 49 C THR A 5 12.127 -53.776 -21.486 1.00 0.00 C ATOM 50 O THR A 5 12.335 -53.080 -22.481 1.00 0.00 O ATOM 51 CB THR A 5 11.889 -55.991 -22.612 1.00 0.00 C ATOM 52 OG1 THR A 5 10.848 -56.627 -23.339 1.00 0.00 O ATOM 53 CG2 THR A 5 12.736 -57.048 -21.901 1.00 0.00 C ATOM 0 H THR A 5 9.699 -54.824 -22.942 1.00 0.00 H new ATOM 0 HA THR A 5 11.268 -55.526 -20.603 1.00 0.00 H new ATOM 0 HB THR A 5 12.519 -55.425 -23.298 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.236 -57.235 -24.002 1.00 0.00 H new ATOM 0 HG21 THR A 5 13.168 -57.724 -22.639 1.00 0.00 H new ATOM 0 HG22 THR A 5 13.535 -56.559 -21.344 1.00 0.00 H new ATOM 0 HG23 THR A 5 12.108 -57.615 -21.213 1.00 0.00 H new ATOM 61 N PRO A 6 12.613 -53.471 -20.314 1.00 0.00 N ATOM 62 CA PRO A 6 13.464 -52.275 -20.074 1.00 0.00 C ATOM 63 C PRO A 6 14.885 -52.470 -20.597 1.00 0.00 C ATOM 64 O PRO A 6 15.197 -53.492 -21.209 1.00 0.00 O ATOM 65 CB PRO A 6 13.463 -52.102 -18.548 1.00 0.00 C ATOM 66 CG PRO A 6 12.613 -53.202 -17.982 1.00 0.00 C ATOM 67 CD PRO A 6 12.405 -54.236 -19.086 1.00 0.00 C ATOM 0 HA PRO A 6 13.081 -51.399 -20.598 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.477 -52.157 -18.153 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.065 -51.126 -18.271 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.099 -53.656 -17.118 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.656 -52.809 -17.639 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.113 -55.061 -19.002 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.405 -54.669 -19.047 1.00 0.00 H new ATOM 75 N LEU A 7 15.740 -51.484 -20.351 1.00 0.00 N ATOM 76 CA LEU A 7 17.126 -51.557 -20.802 1.00 0.00 C ATOM 77 C LEU A 7 17.917 -52.539 -19.941 1.00 0.00 C ATOM 78 O LEU A 7 18.525 -52.153 -18.943 1.00 0.00 O ATOM 79 CB LEU A 7 17.773 -50.174 -20.727 1.00 0.00 C ATOM 80 CG LEU A 7 16.799 -49.124 -21.262 1.00 0.00 C ATOM 81 CD1 LEU A 7 17.516 -47.779 -21.393 1.00 0.00 C ATOM 82 CD2 LEU A 7 16.283 -49.561 -22.635 1.00 0.00 C ATOM 0 H LEU A 7 15.501 -50.631 -19.846 1.00 0.00 H new ATOM 0 HA LEU A 7 17.135 -51.906 -21.835 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.043 -49.943 -19.697 1.00 0.00 H new ATOM 0 HB3 LEU A 7 18.695 -50.160 -21.309 1.00 0.00 H new ATOM 0 HG LEU A 7 15.961 -49.022 -20.572 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.820 -47.032 -21.775 1.00 0.00 H new ATOM 0 HD12 LEU A 7 17.885 -47.466 -20.416 1.00 0.00 H new ATOM 0 HD13 LEU A 7 18.355 -47.879 -22.082 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.588 -48.813 -23.018 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.122 -49.663 -23.323 1.00 0.00 H new ATOM 0 HD23 LEU A 7 15.771 -50.519 -22.543 1.00 0.00 H new ATOM 94 N LYS A 8 17.905 -53.807 -20.337 1.00 0.00 N ATOM 95 CA LYS A 8 18.625 -54.835 -19.595 1.00 0.00 C ATOM 96 C LYS A 8 20.093 -54.865 -20.010 1.00 0.00 C ATOM 97 O LYS A 8 20.870 -55.662 -19.484 1.00 0.00 O ATOM 98 CB LYS A 8 17.992 -56.204 -19.851 1.00 0.00 C ATOM 99 CG LYS A 8 18.071 -56.533 -21.343 1.00 0.00 C ATOM 100 CD LYS A 8 17.136 -57.702 -21.658 1.00 0.00 C ATOM 101 CE LYS A 8 17.532 -58.916 -20.816 1.00 0.00 C ATOM 102 NZ LYS A 8 16.791 -58.886 -19.523 1.00 0.00 N ATOM 0 H LYS A 8 17.409 -54.146 -21.161 1.00 0.00 H new ATOM 0 HA LYS A 8 18.564 -54.600 -18.532 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.508 -56.969 -19.271 1.00 0.00 H new ATOM 0 HB3 LYS A 8 16.953 -56.203 -19.523 1.00 0.00 H new ATOM 0 HG2 LYS A 8 17.792 -55.661 -21.934 1.00 0.00 H new ATOM 0 HG3 LYS A 8 19.095 -56.789 -21.616 1.00 0.00 H new ATOM 0 HD2 LYS A 8 16.104 -57.422 -21.448 1.00 0.00 H new ATOM 0 HD3 LYS A 8 17.190 -57.949 -22.718 1.00 0.00 H new ATOM 0 HE2 LYS A 8 17.306 -59.836 -21.356 1.00 0.00 H new ATOM 0 HE3 LYS A 8 18.606 -58.910 -20.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 17.458 -58.710 -18.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 16.080 -58.127 -19.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 16.317 -59.800 -19.373 1.00 0.00 H new HETATM 116 N NH2 A 9 20.520 -54.041 -20.926 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 7.649 -55.979 -16.993 1.00 0.00 O HETATM 121 C1 A2G A 10 6.953 -56.162 -18.206 1.00 0.00 C HETATM 122 C2 A2G A 10 7.083 -57.631 -18.616 1.00 0.00 C HETATM 123 N2 A2G A 10 6.381 -57.865 -19.872 1.00 0.00 N HETATM 124 C3 A2G A 10 6.496 -58.513 -17.512 1.00 0.00 C HETATM 125 O3 A2G A 10 6.729 -59.878 -17.824 1.00 0.00 O HETATM 126 C4 A2G A 10 7.165 -58.174 -16.178 1.00 0.00 C HETATM 127 O4 A2G A 10 8.535 -58.544 -16.228 1.00 0.00 O HETATM 128 C5 A2G A 10 7.053 -56.670 -15.918 1.00 0.00 C HETATM 129 C6 A2G A 10 7.796 -56.311 -14.631 1.00 0.00 C HETATM 130 O6 A2G A 10 7.638 -57.359 -13.686 1.00 0.00 O HETATM 131 C7 A2G A 10 7.040 -58.213 -20.972 1.00 0.00 C HETATM 132 O7 A2G A 10 8.263 -58.357 -21.005 1.00 0.00 O HETATM 133 C8 A2G A 10 6.198 -58.404 -22.229 1.00 0.00 C HETATM 0 HO4 A2G A 10 9.051 -57.832 -16.660 1.00 0.00 H new HETATM 0 HO3 A2G A 10 7.535 -60.187 -17.359 1.00 0.00 H new HETATM 0 HN2 A2G A 10 5.367 -57.760 -19.907 1.00 0.00 H new HETATM 0 H8B A2G A 10 5.462 -59.190 -22.058 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.685 -57.473 -22.468 1.00 0.00 H new HETATM 0 H8 A2G A 10 6.844 -58.686 -23.060 1.00 0.00 H new HETATM 0 H6 A2G A 10 7.409 -55.377 -14.223 1.00 0.00 H new HETATM 0 H5 A2G A 10 6.003 -56.394 -15.821 1.00 0.00 H new HETATM 0 H4 A2G A 10 6.670 -58.720 -15.375 1.00 0.00 H new HETATM 0 H3 A2G A 10 5.423 -58.335 -17.436 1.00 0.00 H new HETATM 0 H2 A2G A 10 8.135 -57.878 -18.758 1.00 0.00 H new HETATM 0 H15 A2G A 10 8.115 -57.131 -12.861 1.00 0.00 H new HETATM 0 H14 A2G A 10 8.854 -56.153 -14.841 1.00 0.00 H new HETATM 148 O A2G A 11 7.259 -49.941 -23.270 1.00 0.00 O HETATM 149 C1 A2G A 11 7.995 -50.453 -22.181 1.00 0.00 C HETATM 150 C2 A2G A 11 8.017 -49.393 -21.078 1.00 0.00 C HETATM 151 N2 A2G A 11 8.775 -49.879 -19.932 1.00 0.00 N HETATM 152 C3 A2G A 11 6.580 -49.072 -20.662 1.00 0.00 C HETATM 153 O3 A2G A 11 6.584 -47.999 -19.732 1.00 0.00 O HETATM 154 C4 A2G A 11 5.768 -48.674 -21.897 1.00 0.00 C HETATM 155 O4 A2G A 11 6.263 -47.447 -22.412 1.00 0.00 O HETATM 156 C5 A2G A 11 5.895 -49.764 -22.964 1.00 0.00 C HETATM 157 C6 A2G A 11 5.158 -49.331 -24.233 1.00 0.00 C HETATM 158 O6 A2G A 11 5.870 -48.272 -24.855 1.00 0.00 O HETATM 159 C7 A2G A 11 9.806 -49.193 -19.449 1.00 0.00 C HETATM 160 O7 A2G A 11 10.183 -48.123 -19.928 1.00 0.00 O HETATM 161 C8 A2G A 11 10.486 -49.777 -18.215 1.00 0.00 C HETATM 0 HO4 A2G A 11 6.521 -47.566 -23.350 1.00 0.00 H new HETATM 0 HO3 A2G A 11 6.417 -47.156 -20.204 1.00 0.00 H new HETATM 0 HN2 A2G A 11 8.510 -50.761 -19.493 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.765 -49.847 -17.401 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.869 -50.771 -18.447 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.311 -49.131 -17.914 1.00 0.00 H new HETATM 0 H6 A2G A 11 4.146 -49.008 -23.987 1.00 0.00 H new HETATM 0 H5 A2G A 11 5.464 -50.693 -22.591 1.00 0.00 H new HETATM 0 H4 A2G A 11 4.720 -48.556 -21.621 1.00 0.00 H new HETATM 0 H3 A2G A 11 6.131 -49.951 -20.200 1.00 0.00 H new HETATM 0 H2 A2G A 11 8.497 -48.489 -21.452 1.00 0.00 H new HETATM 0 H15 A2G A 11 6.818 -48.511 -24.924 1.00 0.00 H new HETATM 0 H14 A2G A 11 5.066 -50.174 -24.918 1.00 0.00 H new