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= -0.34 USER MOD Single : A 8 LYS NZ :NH3+ 163:sc= -0.0175 (180deg=-0.331) USER MOD Single : A 10 A2G O3 : rot 95:sc= 0.0653 USER MOD Single : A 10 A2G O4 : rot -170:sc= 0.479 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.364 USER MOD Single : A 11 A2G O3 : rot 90:sc= 0.0598 USER MOD Single : A 11 A2G O4 : rot 129:sc= 1.17 USER MOD Single : A 11 A2G O6 : rot 38:sc= 1.01 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.726 -54.302 -19.036 1.00 0.00 C HETATM 2 O ACE A 1 0.034 -55.108 -18.500 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.991 -53.829 -18.329 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.952 -52.748 -18.199 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.863 -54.091 -18.929 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.064 -54.310 -17.353 1.00 0.00 H new ATOM 7 N PRO A 2 -0.492 -53.812 -20.223 1.00 0.00 N ATOM 8 CA PRO A 2 0.702 -54.179 -21.031 1.00 0.00 C ATOM 9 C PRO A 2 1.970 -53.499 -20.517 1.00 0.00 C ATOM 10 O PRO A 2 1.947 -52.328 -20.138 1.00 0.00 O ATOM 11 CB PRO A 2 0.366 -53.702 -22.452 1.00 0.00 C ATOM 12 CG PRO A 2 -1.004 -53.089 -22.397 1.00 0.00 C ATOM 13 CD PRO A 2 -1.343 -52.855 -20.927 1.00 0.00 C ATOM 0 HA PRO A 2 0.906 -55.249 -20.982 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.100 -52.975 -22.798 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.388 -54.536 -23.154 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.026 -52.150 -22.950 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.738 -53.749 -22.860 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.129 -51.830 -20.624 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.399 -53.033 -20.726 1.00 0.00 H new ATOM 21 N THR A 3 3.071 -54.243 -20.510 1.00 0.00 N ATOM 22 CA THR A 3 4.342 -53.702 -20.040 1.00 0.00 C ATOM 23 C THR A 3 5.497 -54.242 -20.879 1.00 0.00 C ATOM 24 O THR A 3 5.345 -55.227 -21.599 1.00 0.00 O ATOM 25 CB THR A 3 4.557 -54.072 -18.571 1.00 0.00 C ATOM 26 OG1 THR A 3 4.606 -55.479 -18.464 1.00 0.00 O ATOM 27 CG2 THR A 3 3.390 -53.554 -17.729 1.00 0.00 C ATOM 0 H THR A 3 3.110 -55.214 -20.821 1.00 0.00 H new ATOM 0 HA THR A 3 4.313 -52.617 -20.139 1.00 0.00 H new ATOM 0 HB THR A 3 5.486 -53.627 -18.214 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.549 -53.821 -16.684 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.328 -52.470 -17.822 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.461 -54.002 -18.081 1.00 0.00 H new ATOM 34 N THR A 4 6.650 -53.590 -20.776 1.00 0.00 N ATOM 35 CA THR A 4 7.825 -54.013 -21.529 1.00 0.00 C ATOM 36 C THR A 4 8.802 -54.758 -20.624 1.00 0.00 C ATOM 37 O THR A 4 8.726 -54.661 -19.400 1.00 0.00 O ATOM 38 CB THR A 4 8.520 -52.796 -22.142 1.00 0.00 C ATOM 39 OG1 THR A 4 8.228 -51.665 -21.351 1.00 0.00 O ATOM 40 CG2 THR A 4 7.995 -52.557 -23.559 1.00 0.00 C ATOM 0 H THR A 4 6.796 -52.773 -20.183 1.00 0.00 H new ATOM 0 HA THR A 4 7.501 -54.684 -22.325 1.00 0.00 H new ATOM 0 HB THR A 4 9.595 -52.970 -22.180 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.494 -51.689 -23.990 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.196 -53.434 -24.174 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.920 -52.378 -23.523 1.00 0.00 H new ATOM 47 N THR A 5 9.719 -55.500 -21.237 1.00 0.00 N ATOM 48 CA THR A 5 10.707 -56.257 -20.476 1.00 0.00 C ATOM 49 C THR A 5 11.874 -55.361 -20.076 1.00 0.00 C ATOM 50 O THR A 5 12.100 -54.310 -20.675 1.00 0.00 O ATOM 51 CB THR A 5 11.224 -57.430 -21.313 1.00 0.00 C ATOM 52 OG1 THR A 5 12.643 -57.467 -21.246 1.00 0.00 O ATOM 53 CG2 THR A 5 10.784 -57.255 -22.766 1.00 0.00 C ATOM 0 H THR A 5 9.799 -55.593 -22.250 1.00 0.00 H new ATOM 0 HA THR A 5 10.230 -56.638 -19.573 1.00 0.00 H new ATOM 0 HB THR A 5 10.817 -58.363 -20.923 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.976 -58.218 -21.780 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.153 -58.091 -23.361 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.696 -57.227 -22.816 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.190 -56.323 -23.159 1.00 0.00 H new ATOM 61 N PRO A 6 12.612 -55.761 -19.076 1.00 0.00 N ATOM 62 CA PRO A 6 13.780 -54.990 -18.572 1.00 0.00 C ATOM 63 C PRO A 6 14.656 -54.470 -19.708 1.00 0.00 C ATOM 64 O PRO A 6 15.447 -55.215 -20.286 1.00 0.00 O ATOM 65 CB PRO A 6 14.554 -55.991 -17.700 1.00 0.00 C ATOM 66 CG PRO A 6 13.801 -57.288 -17.747 1.00 0.00 C ATOM 67 CD PRO A 6 12.415 -56.994 -18.316 1.00 0.00 C ATOM 0 HA PRO A 6 13.467 -54.104 -18.020 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.570 -56.121 -18.072 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.634 -55.628 -16.675 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.325 -58.013 -18.370 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.722 -57.722 -16.750 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.062 -57.806 -18.952 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.676 -56.864 -17.525 1.00 0.00 H new ATOM 75 N LEU A 7 14.510 -53.187 -20.022 1.00 0.00 N ATOM 76 CA LEU A 7 15.294 -52.578 -21.091 1.00 0.00 C ATOM 77 C LEU A 7 16.736 -52.365 -20.644 1.00 0.00 C ATOM 78 O LEU A 7 16.990 -51.933 -19.520 1.00 0.00 O ATOM 79 CB LEU A 7 14.678 -51.236 -21.491 1.00 0.00 C ATOM 80 CG LEU A 7 14.269 -51.279 -22.964 1.00 0.00 C ATOM 81 CD1 LEU A 7 13.559 -49.977 -23.336 1.00 0.00 C ATOM 82 CD2 LEU A 7 15.519 -51.443 -23.833 1.00 0.00 C ATOM 0 H LEU A 7 13.861 -52.553 -19.556 1.00 0.00 H new ATOM 0 HA LEU A 7 15.288 -53.251 -21.949 1.00 0.00 H new ATOM 0 HB2 LEU A 7 13.809 -51.023 -20.868 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.394 -50.431 -21.325 1.00 0.00 H new ATOM 0 HG LEU A 7 13.595 -52.120 -23.130 1.00 0.00 H new ATOM 0 HD11 LEU A 7 13.268 -50.008 -24.386 1.00 0.00 H new ATOM 0 HD12 LEU A 7 12.670 -49.857 -22.716 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.232 -49.136 -23.171 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.230 -51.474 -24.884 1.00 0.00 H new ATOM 0 HD22 LEU A 7 16.191 -50.601 -23.666 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.027 -52.371 -23.569 1.00 0.00 H new ATOM 94 N LYS A 8 17.677 -52.673 -21.530 1.00 0.00 N ATOM 95 CA LYS A 8 19.092 -52.511 -21.215 1.00 0.00 C ATOM 96 C LYS A 8 19.532 -51.070 -21.454 1.00 0.00 C ATOM 97 O LYS A 8 20.014 -50.408 -20.536 1.00 0.00 O ATOM 98 CB LYS A 8 19.930 -53.454 -22.081 1.00 0.00 C ATOM 99 CG LYS A 8 21.275 -53.711 -21.400 1.00 0.00 C ATOM 100 CD LYS A 8 22.234 -54.370 -22.393 1.00 0.00 C ATOM 101 CE LYS A 8 23.580 -54.625 -21.714 1.00 0.00 C ATOM 102 NZ LYS A 8 23.418 -55.675 -20.668 1.00 0.00 N ATOM 0 H LYS A 8 17.488 -53.034 -22.465 1.00 0.00 H new ATOM 0 HA LYS A 8 19.242 -52.754 -20.163 1.00 0.00 H new ATOM 0 HB2 LYS A 8 19.400 -54.395 -22.231 1.00 0.00 H new ATOM 0 HB3 LYS A 8 20.087 -53.016 -23.067 1.00 0.00 H new ATOM 0 HG2 LYS A 8 21.697 -52.773 -21.039 1.00 0.00 H new ATOM 0 HG3 LYS A 8 21.137 -54.354 -20.531 1.00 0.00 H new ATOM 0 HD2 LYS A 8 21.813 -55.309 -22.752 1.00 0.00 H new ATOM 0 HD3 LYS A 8 22.370 -53.728 -23.263 1.00 0.00 H new ATOM 0 HE2 LYS A 8 24.317 -54.942 -22.452 1.00 0.00 H new ATOM 0 HE3 LYS A 8 23.953 -53.704 -21.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 24.351 -56.054 -20.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 22.967 -55.261 -19.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 22.822 -56.443 -21.037 1.00 0.00 H new HETATM 116 N NH2 A 9 19.396 -50.544 -22.641 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.265 -55.619 -16.828 1.00 0.00 O HETATM 121 C1 A2G A 10 5.895 -55.954 -18.146 1.00 0.00 C HETATM 122 C2 A2G A 10 5.890 -57.479 -18.269 1.00 0.00 C HETATM 123 N2 A2G A 10 5.516 -57.871 -19.622 1.00 0.00 N HETATM 124 C3 A2G A 10 4.901 -58.064 -17.259 1.00 0.00 C HETATM 125 O3 A2G A 10 5.001 -59.481 -17.267 1.00 0.00 O HETATM 126 C4 A2G A 10 5.225 -57.541 -15.856 1.00 0.00 C HETATM 127 O4 A2G A 10 6.474 -58.068 -15.433 1.00 0.00 O HETATM 128 C5 A2G A 10 5.299 -56.012 -15.880 1.00 0.00 C HETATM 129 C6 A2G A 10 5.726 -55.497 -14.504 1.00 0.00 C HETATM 130 O6 A2G A 10 5.493 -56.502 -13.528 1.00 0.00 O HETATM 131 C7 A2G A 10 6.366 -58.524 -20.408 1.00 0.00 C HETATM 132 O7 A2G A 10 7.503 -58.834 -20.054 1.00 0.00 O HETATM 133 C8 A2G A 10 5.875 -58.835 -21.818 1.00 0.00 C HETATM 0 HO4 A2G A 10 6.611 -57.864 -14.484 1.00 0.00 H new HETATM 0 HO3 A2G A 10 5.614 -59.770 -16.559 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.586 -57.640 -19.972 1.00 0.00 H new HETATM 0 H8B A2G A 10 4.980 -59.454 -21.763 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.641 -57.905 -22.335 1.00 0.00 H new HETATM 0 H8 A2G A 10 6.653 -59.369 -22.365 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.168 -54.595 -14.253 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.322 -55.603 -16.138 1.00 0.00 H new HETATM 0 H4 A2G A 10 4.443 -57.854 -15.164 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.889 -57.766 -17.532 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.889 -57.862 -18.061 1.00 0.00 H new HETATM 0 H15 A2G A 10 5.768 -56.173 -12.647 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.782 -55.226 -14.517 1.00 0.00 H new HETATM 148 O A2G A 11 9.171 -49.941 -22.611 1.00 0.00 O HETATM 149 C1 A2G A 11 9.240 -50.686 -21.416 1.00 0.00 C HETATM 150 C2 A2G A 11 9.050 -49.723 -20.242 1.00 0.00 C HETATM 151 N2 A2G A 11 9.121 -50.450 -18.980 1.00 0.00 N HETATM 152 C3 A2G A 11 7.692 -49.031 -20.375 1.00 0.00 C HETATM 153 O3 A2G A 11 7.562 -48.043 -19.363 1.00 0.00 O HETATM 154 C4 A2G A 11 7.589 -48.369 -21.751 1.00 0.00 C HETATM 155 O4 A2G A 11 8.529 -47.307 -21.836 1.00 0.00 O HETATM 156 C5 A2G A 11 7.887 -49.403 -22.839 1.00 0.00 C HETATM 157 C6 A2G A 11 7.875 -48.727 -24.211 1.00 0.00 C HETATM 158 O6 A2G A 11 9.032 -47.916 -24.350 1.00 0.00 O HETATM 159 C7 A2G A 11 9.972 -50.088 -18.025 1.00 0.00 C HETATM 160 O7 A2G A 11 10.740 -49.134 -18.139 1.00 0.00 O HETATM 161 C8 A2G A 11 9.981 -50.953 -16.769 1.00 0.00 C HETATM 0 HO4 A2G A 11 9.063 -47.407 -22.652 1.00 0.00 H new HETATM 0 HO3 A2G A 11 7.902 -47.187 -19.696 1.00 0.00 H new HETATM 0 HN2 A2G A 11 8.507 -51.250 -18.827 1.00 0.00 H new HETATM 0 H8B A2G A 11 8.992 -50.940 -16.311 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.245 -51.977 -17.034 1.00 0.00 H new HETATM 0 H8 A2G A 11 10.713 -50.561 -16.063 1.00 0.00 H new HETATM 0 H6 A2G A 11 6.977 -48.119 -24.321 1.00 0.00 H new HETATM 0 H5 A2G A 11 7.132 -50.189 -22.813 1.00 0.00 H new HETATM 0 H4 A2G A 11 6.582 -47.976 -21.891 1.00 0.00 H new HETATM 0 H3 A2G A 11 6.897 -49.769 -20.266 1.00 0.00 H new HETATM 0 H2 A2G A 11 9.842 -48.974 -20.255 1.00 0.00 H new HETATM 0 H15 A2G A 11 9.798 -48.364 -23.934 1.00 0.00 H new HETATM 0 H14 A2G A 11 7.849 -49.480 -24.999 1.00 0.00 H new