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=-0.00312 USER MOD Single : A 8 LYS NZ :NH3+ -161:sc=-0.00342 (180deg=-0.289) USER MOD Single : A 10 A2G O3 : rot 86:sc= 0.0617 USER MOD Single : A 10 A2G O4 : rot 86:sc= 0.0682 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0176 USER MOD Single : A 11 A2G O3 : rot 85:sc= 0.051 USER MOD Single : A 11 A2G O4 : rot 138:sc= 0.573 USER MOD Single : A 11 A2G O6 : rot 32:sc= 0.932 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.501 -51.936 -18.546 1.00 0.00 C HETATM 2 O ACE A 1 0.291 -52.380 -17.716 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.631 -51.000 -18.128 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.527 -50.048 -18.649 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.590 -51.450 -18.384 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.585 -50.832 -17.052 1.00 0.00 H new ATOM 7 N PRO A 2 -0.419 -52.236 -19.814 1.00 0.00 N ATOM 8 CA PRO A 2 0.629 -53.136 -20.367 1.00 0.00 C ATOM 9 C PRO A 2 2.012 -52.819 -19.803 1.00 0.00 C ATOM 10 O PRO A 2 2.210 -51.786 -19.163 1.00 0.00 O ATOM 11 CB PRO A 2 0.588 -52.885 -21.883 1.00 0.00 C ATOM 12 CG PRO A 2 -0.475 -51.854 -22.130 1.00 0.00 C ATOM 13 CD PRO A 2 -1.317 -51.751 -20.859 1.00 0.00 C ATOM 0 HA PRO A 2 0.442 -54.178 -20.105 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.556 -52.534 -22.242 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.363 -53.806 -22.420 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.026 -50.891 -22.372 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.096 -52.139 -22.979 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.635 -50.726 -20.671 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.220 -52.358 -20.926 1.00 0.00 H new ATOM 21 N THR A 3 2.963 -53.713 -20.047 1.00 0.00 N ATOM 22 CA THR A 3 4.324 -53.518 -19.558 1.00 0.00 C ATOM 23 C THR A 3 5.338 -54.020 -20.581 1.00 0.00 C ATOM 24 O THR A 3 4.968 -54.491 -21.656 1.00 0.00 O ATOM 25 CB THR A 3 4.516 -54.266 -18.237 1.00 0.00 C ATOM 26 OG1 THR A 3 4.358 -55.648 -18.474 1.00 0.00 O ATOM 27 CG2 THR A 3 3.460 -53.814 -17.227 1.00 0.00 C ATOM 0 H THR A 3 2.820 -54.573 -20.576 1.00 0.00 H new ATOM 0 HA THR A 3 4.484 -52.452 -19.398 1.00 0.00 H new ATOM 0 HB THR A 3 5.509 -54.057 -17.840 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.601 -54.350 -16.288 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.559 -52.743 -17.052 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.466 -54.027 -17.620 1.00 0.00 H new ATOM 34 N THR A 4 6.618 -53.915 -20.238 1.00 0.00 N ATOM 35 CA THR A 4 7.678 -54.361 -21.135 1.00 0.00 C ATOM 36 C THR A 4 8.750 -55.121 -20.361 1.00 0.00 C ATOM 37 O THR A 4 8.815 -55.045 -19.135 1.00 0.00 O ATOM 38 CB THR A 4 8.310 -53.157 -21.838 1.00 0.00 C ATOM 39 OG1 THR A 4 8.763 -52.250 -20.856 1.00 0.00 O ATOM 40 CG2 THR A 4 7.267 -52.459 -22.711 1.00 0.00 C ATOM 0 H THR A 4 6.945 -53.528 -19.353 1.00 0.00 H new ATOM 0 HA THR A 4 7.242 -55.027 -21.879 1.00 0.00 H new ATOM 0 HB THR A 4 9.138 -53.491 -22.463 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.723 -51.603 -23.209 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.893 -53.157 -23.460 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.440 -52.118 -22.088 1.00 0.00 H new ATOM 47 N THR A 5 9.587 -55.857 -21.086 1.00 0.00 N ATOM 48 CA THR A 5 10.650 -56.630 -20.457 1.00 0.00 C ATOM 49 C THR A 5 11.859 -55.745 -20.170 1.00 0.00 C ATOM 50 O THR A 5 11.912 -54.590 -20.593 1.00 0.00 O ATOM 51 CB THR A 5 11.067 -57.785 -21.369 1.00 0.00 C ATOM 52 OG1 THR A 5 12.299 -57.467 -22.000 1.00 0.00 O ATOM 53 CG2 THR A 5 9.991 -58.013 -22.432 1.00 0.00 C ATOM 0 H THR A 5 9.550 -55.934 -22.102 1.00 0.00 H new ATOM 0 HA THR A 5 10.274 -57.029 -19.515 1.00 0.00 H new ATOM 0 HB THR A 5 11.186 -58.692 -20.776 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.568 -58.207 -22.584 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.289 -58.836 -23.081 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.046 -58.258 -21.947 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.870 -57.108 -23.027 1.00 0.00 H new ATOM 61 N PRO A 6 12.821 -56.269 -19.461 1.00 0.00 N ATOM 62 CA PRO A 6 14.064 -55.530 -19.110 1.00 0.00 C ATOM 63 C PRO A 6 15.017 -55.418 -20.297 1.00 0.00 C ATOM 64 O PRO A 6 15.534 -56.423 -20.787 1.00 0.00 O ATOM 65 CB PRO A 6 14.696 -56.357 -17.980 1.00 0.00 C ATOM 66 CG PRO A 6 13.789 -57.526 -17.731 1.00 0.00 C ATOM 67 CD PRO A 6 12.832 -57.625 -18.916 1.00 0.00 C ATOM 0 HA PRO A 6 13.850 -54.503 -18.813 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.693 -56.696 -18.261 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.807 -55.756 -17.078 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.367 -58.444 -17.627 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.236 -57.391 -16.802 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.179 -58.350 -19.652 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.837 -57.940 -18.603 1.00 0.00 H new ATOM 75 N LEU A 7 15.247 -54.191 -20.753 1.00 0.00 N ATOM 76 CA LEU A 7 16.140 -53.961 -21.883 1.00 0.00 C ATOM 77 C LEU A 7 16.501 -52.482 -21.987 1.00 0.00 C ATOM 78 O LEU A 7 15.846 -51.722 -22.701 1.00 0.00 O ATOM 79 CB LEU A 7 15.469 -54.417 -23.180 1.00 0.00 C ATOM 80 CG LEU A 7 16.532 -54.620 -24.261 1.00 0.00 C ATOM 81 CD1 LEU A 7 16.971 -56.085 -24.276 1.00 0.00 C ATOM 82 CD2 LEU A 7 15.948 -54.248 -25.626 1.00 0.00 C ATOM 0 H LEU A 7 14.831 -53.346 -20.361 1.00 0.00 H new ATOM 0 HA LEU A 7 17.052 -54.536 -21.725 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.924 -55.346 -23.013 1.00 0.00 H new ATOM 0 HB3 LEU A 7 14.741 -53.674 -23.506 1.00 0.00 H new ATOM 0 HG LEU A 7 17.392 -53.986 -24.049 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.728 -56.230 -25.046 1.00 0.00 H new ATOM 0 HD12 LEU A 7 17.387 -56.350 -23.304 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.111 -56.720 -24.489 1.00 0.00 H new ATOM 0 HD21 LEU A 7 16.705 -54.392 -26.397 1.00 0.00 H new ATOM 0 HD22 LEU A 7 15.088 -54.882 -25.839 1.00 0.00 H new ATOM 0 HD23 LEU A 7 15.635 -53.204 -25.616 1.00 0.00 H new ATOM 94 N LYS A 8 17.547 -52.082 -21.271 1.00 0.00 N ATOM 95 CA LYS A 8 17.986 -50.692 -21.291 1.00 0.00 C ATOM 96 C LYS A 8 19.457 -50.590 -20.901 1.00 0.00 C ATOM 97 O LYS A 8 20.284 -50.152 -21.702 1.00 0.00 O ATOM 98 CB LYS A 8 17.142 -49.863 -20.321 1.00 0.00 C ATOM 99 CG LYS A 8 17.041 -48.425 -20.833 1.00 0.00 C ATOM 100 CD LYS A 8 18.445 -47.839 -20.989 1.00 0.00 C ATOM 101 CE LYS A 8 18.354 -46.315 -21.094 1.00 0.00 C ATOM 102 NZ LYS A 8 17.454 -45.948 -22.225 1.00 0.00 N ATOM 0 H LYS A 8 18.102 -52.695 -20.674 1.00 0.00 H new ATOM 0 HA LYS A 8 17.861 -50.306 -22.303 1.00 0.00 H new ATOM 0 HB2 LYS A 8 16.147 -50.297 -20.226 1.00 0.00 H new ATOM 0 HB3 LYS A 8 17.592 -49.876 -19.328 1.00 0.00 H new ATOM 0 HG2 LYS A 8 16.518 -48.404 -21.789 1.00 0.00 H new ATOM 0 HG3 LYS A 8 16.458 -47.820 -20.138 1.00 0.00 H new ATOM 0 HD2 LYS A 8 19.064 -48.119 -20.137 1.00 0.00 H new ATOM 0 HD3 LYS A 8 18.924 -48.247 -21.879 1.00 0.00 H new ATOM 0 HE2 LYS A 8 17.973 -45.898 -20.162 1.00 0.00 H new ATOM 0 HE3 LYS A 8 19.346 -45.891 -21.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 17.634 -44.963 -22.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 17.637 -46.577 -23.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 16.463 -46.048 -21.926 1.00 0.00 H new HETATM 116 N NH2 A 9 19.836 -50.969 -19.711 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 5.961 -56.425 -16.967 1.00 0.00 O HETATM 121 C1 A2G A 10 5.562 -56.364 -18.318 1.00 0.00 C HETATM 122 C2 A2G A 10 5.336 -57.793 -18.815 1.00 0.00 C HETATM 123 N2 A2G A 10 4.927 -57.779 -20.214 1.00 0.00 N HETATM 124 C3 A2G A 10 4.258 -58.458 -17.958 1.00 0.00 C HETATM 125 O3 A2G A 10 4.134 -59.824 -18.328 1.00 0.00 O HETATM 126 C4 A2G A 10 4.649 -58.363 -16.482 1.00 0.00 C HETATM 127 O4 A2G A 10 5.810 -59.147 -16.248 1.00 0.00 O HETATM 128 C5 A2G A 10 4.938 -56.905 -16.124 1.00 0.00 C HETATM 129 C6 A2G A 10 5.415 -56.814 -14.673 1.00 0.00 C HETATM 130 O6 A2G A 10 4.485 -57.474 -13.827 1.00 0.00 O HETATM 131 C7 A2G A 10 5.593 -58.471 -21.132 1.00 0.00 C HETATM 132 O7 A2G A 10 6.582 -59.157 -20.867 1.00 0.00 O HETATM 133 C8 A2G A 10 5.120 -58.308 -22.573 1.00 0.00 C HETATM 0 HO4 A2G A 10 6.609 -58.613 -16.440 1.00 0.00 H new HETATM 0 HO3 A2G A 10 4.785 -60.359 -17.828 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.115 -57.228 -20.493 1.00 0.00 H new HETATM 0 H8B A2G A 10 4.080 -58.626 -22.653 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.203 -57.262 -22.867 1.00 0.00 H new HETATM 0 H8 A2G A 10 5.738 -58.920 -23.230 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.515 -55.770 -14.377 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.031 -56.313 -16.248 1.00 0.00 H new HETATM 0 H4 A2G A 10 3.830 -58.733 -15.865 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.306 -57.951 -18.115 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.265 -58.357 -18.732 1.00 0.00 H new HETATM 0 H15 A2G A 10 4.791 -57.418 -12.898 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.400 -57.270 -14.574 1.00 0.00 H new HETATM 148 O A2G A 11 10.196 -50.946 -22.158 1.00 0.00 O HETATM 149 C1 A2G A 11 10.095 -51.842 -21.072 1.00 0.00 C HETATM 150 C2 A2G A 11 10.586 -51.125 -19.813 1.00 0.00 C HETATM 151 N2 A2G A 11 10.505 -52.019 -18.664 1.00 0.00 N HETATM 152 C3 A2G A 11 9.727 -49.882 -19.576 1.00 0.00 C HETATM 153 O3 A2G A 11 10.257 -49.142 -18.486 1.00 0.00 O HETATM 154 C4 A2G A 11 9.731 -49.011 -20.834 1.00 0.00 C HETATM 155 O4 A2G A 11 11.038 -48.496 -21.047 1.00 0.00 O HETATM 156 C5 A2G A 11 9.312 -49.854 -22.040 1.00 0.00 C HETATM 157 C6 A2G A 11 9.400 -49.012 -23.314 1.00 0.00 C HETATM 158 O6 A2G A 11 10.751 -48.953 -23.750 1.00 0.00 O HETATM 159 C7 A2G A 11 11.596 -52.376 -17.993 1.00 0.00 C HETATM 160 O7 A2G A 11 12.724 -51.983 -18.290 1.00 0.00 O HETATM 161 C8 A2G A 11 11.382 -53.319 -16.814 1.00 0.00 C HETATM 0 HO4 A2G A 11 11.257 -48.544 -22.001 1.00 0.00 H new HETATM 0 HO3 A2G A 11 10.964 -48.546 -18.809 1.00 0.00 H new HETATM 0 HN2 A2G A 11 9.596 -52.377 -18.370 1.00 0.00 H new HETATM 0 H8B A2G A 11 10.722 -52.847 -16.086 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.929 -54.246 -17.167 1.00 0.00 H new HETATM 0 H8 A2G A 11 12.341 -53.539 -16.345 1.00 0.00 H new HETATM 0 H6 A2G A 11 9.023 -48.007 -23.125 1.00 0.00 H new HETATM 0 H5 A2G A 11 8.289 -50.203 -21.903 1.00 0.00 H new HETATM 0 H4 A2G A 11 9.030 -48.186 -20.708 1.00 0.00 H new HETATM 0 H3 A2G A 11 8.705 -50.185 -19.348 1.00 0.00 H new HETATM 0 H2 A2G A 11 11.626 -50.827 -19.946 1.00 0.00 H new HETATM 0 H15 A2G A 11 11.209 -49.785 -23.508 1.00 0.00 H new HETATM 0 H14 A2G A 11 8.774 -49.446 -24.093 1.00 0.00 H new