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= -0.363 USER MOD Single : A 8 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.126) USER MOD Single : A 10 A2G O3 : rot 84:sc= 0.0528 USER MOD Single : A 10 A2G O4 : rot 86:sc= 0.064 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0591 USER MOD Single : A 11 A2G O3 : rot 95:sc= 0.0572 USER MOD Single : A 11 A2G O4 : rot 132:sc= 0.935 USER MOD Single : A 11 A2G O6 : rot 32:sc= 1.04 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.621 -52.565 -19.208 1.00 0.00 C HETATM 2 O ACE A 1 0.164 -52.864 -18.309 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.870 -51.740 -18.917 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.839 -50.817 -19.496 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.756 -52.312 -19.192 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.909 -51.501 -17.854 1.00 0.00 H new ATOM 7 N PRO A 2 -0.431 -52.934 -20.446 1.00 0.00 N ATOM 8 CA PRO A 2 0.740 -53.742 -20.880 1.00 0.00 C ATOM 9 C PRO A 2 2.044 -53.234 -20.269 1.00 0.00 C ATOM 10 O PRO A 2 2.100 -52.127 -19.734 1.00 0.00 O ATOM 11 CB PRO A 2 0.762 -53.594 -22.410 1.00 0.00 C ATOM 12 CG PRO A 2 -0.390 -52.707 -22.782 1.00 0.00 C ATOM 13 CD PRO A 2 -1.313 -52.619 -21.569 1.00 0.00 C ATOM 0 HA PRO A 2 0.654 -54.779 -20.556 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.705 -53.160 -22.742 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.671 -54.567 -22.893 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.035 -51.716 -23.066 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.924 -53.113 -23.641 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.751 -51.626 -21.469 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.139 -53.326 -21.641 1.00 0.00 H new ATOM 21 N THR A 3 3.088 -54.052 -20.352 1.00 0.00 N ATOM 22 CA THR A 3 4.385 -53.677 -19.802 1.00 0.00 C ATOM 23 C THR A 3 5.513 -54.182 -20.696 1.00 0.00 C ATOM 24 O THR A 3 5.267 -54.771 -21.749 1.00 0.00 O ATOM 25 CB THR A 3 4.546 -54.259 -18.396 1.00 0.00 C ATOM 26 OG1 THR A 3 4.490 -55.666 -18.482 1.00 0.00 O ATOM 27 CG2 THR A 3 3.404 -53.774 -17.501 1.00 0.00 C ATOM 0 H THR A 3 3.062 -54.972 -20.791 1.00 0.00 H new ATOM 0 HA THR A 3 4.435 -52.589 -19.752 1.00 0.00 H new ATOM 0 HB THR A 3 5.499 -53.938 -17.974 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.523 -54.191 -16.501 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.423 -52.686 -17.445 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.451 -54.099 -17.919 1.00 0.00 H new ATOM 34 N THR A 4 6.749 -53.949 -20.269 1.00 0.00 N ATOM 35 CA THR A 4 7.908 -54.386 -21.040 1.00 0.00 C ATOM 36 C THR A 4 8.963 -54.995 -20.121 1.00 0.00 C ATOM 37 O THR A 4 8.999 -54.707 -18.925 1.00 0.00 O ATOM 38 CB THR A 4 8.510 -53.200 -21.796 1.00 0.00 C ATOM 39 OG1 THR A 4 8.292 -52.027 -21.043 1.00 0.00 O ATOM 40 CG2 THR A 4 7.823 -53.049 -23.155 1.00 0.00 C ATOM 0 H THR A 4 6.974 -53.464 -19.400 1.00 0.00 H new ATOM 0 HA THR A 4 7.582 -55.143 -21.753 1.00 0.00 H new ATOM 0 HB THR A 4 9.577 -53.366 -21.946 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.255 -52.203 -23.689 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.967 -53.958 -23.738 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.757 -52.878 -23.007 1.00 0.00 H new ATOM 47 N THR A 5 9.821 -55.836 -20.690 1.00 0.00 N ATOM 48 CA THR A 5 10.874 -56.480 -19.912 1.00 0.00 C ATOM 49 C THR A 5 12.073 -55.549 -19.761 1.00 0.00 C ATOM 50 O THR A 5 12.244 -54.609 -20.535 1.00 0.00 O ATOM 51 CB THR A 5 11.312 -57.775 -20.598 1.00 0.00 C ATOM 52 OG1 THR A 5 12.732 -57.824 -20.650 1.00 0.00 O ATOM 53 CG2 THR A 5 10.745 -57.820 -22.017 1.00 0.00 C ATOM 0 H THR A 5 9.809 -56.086 -21.679 1.00 0.00 H new ATOM 0 HA THR A 5 10.481 -56.710 -18.922 1.00 0.00 H new ATOM 0 HB THR A 5 10.939 -58.630 -20.034 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.015 -58.654 -21.088 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.058 -58.743 -22.505 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.656 -57.783 -21.975 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.116 -56.966 -22.584 1.00 0.00 H new ATOM 61 N PRO A 6 12.897 -55.801 -18.782 1.00 0.00 N ATOM 62 CA PRO A 6 14.107 -54.979 -18.509 1.00 0.00 C ATOM 63 C PRO A 6 14.880 -54.658 -19.786 1.00 0.00 C ATOM 64 O PRO A 6 15.595 -55.505 -20.321 1.00 0.00 O ATOM 65 CB PRO A 6 14.955 -55.844 -17.563 1.00 0.00 C ATOM 66 CG PRO A 6 14.198 -57.120 -17.339 1.00 0.00 C ATOM 67 CD PRO A 6 12.767 -56.897 -17.824 1.00 0.00 C ATOM 0 HA PRO A 6 13.846 -54.013 -18.077 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.933 -56.047 -17.999 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.128 -55.327 -16.619 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.663 -57.942 -17.883 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.207 -57.391 -16.283 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.358 -57.792 -18.292 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.101 -56.634 -17.002 1.00 0.00 H new ATOM 75 N LEU A 7 14.730 -53.428 -20.269 1.00 0.00 N ATOM 76 CA LEU A 7 15.417 -53.006 -21.483 1.00 0.00 C ATOM 77 C LEU A 7 16.900 -52.781 -21.208 1.00 0.00 C ATOM 78 O LEU A 7 17.502 -53.472 -20.386 1.00 0.00 O ATOM 79 CB LEU A 7 14.794 -51.714 -22.015 1.00 0.00 C ATOM 80 CG LEU A 7 15.014 -51.624 -23.526 1.00 0.00 C ATOM 81 CD1 LEU A 7 13.845 -52.289 -24.254 1.00 0.00 C ATOM 82 CD2 LEU A 7 15.101 -50.154 -23.941 1.00 0.00 C ATOM 0 H LEU A 7 14.143 -52.712 -19.841 1.00 0.00 H new ATOM 0 HA LEU A 7 15.312 -53.794 -22.229 1.00 0.00 H new ATOM 0 HB2 LEU A 7 13.728 -51.693 -21.790 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.241 -50.852 -21.520 1.00 0.00 H new ATOM 0 HG LEU A 7 15.942 -52.133 -23.788 1.00 0.00 H new ATOM 0 HD11 LEU A 7 14.003 -52.224 -25.331 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.781 -53.336 -23.959 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.917 -51.781 -23.992 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.258 -50.089 -25.018 1.00 0.00 H new ATOM 0 HD22 LEU A 7 14.173 -49.646 -23.678 1.00 0.00 H new ATOM 0 HD23 LEU A 7 15.934 -49.679 -23.423 1.00 0.00 H new ATOM 94 N LYS A 8 17.486 -51.810 -21.903 1.00 0.00 N ATOM 95 CA LYS A 8 18.900 -51.503 -21.724 1.00 0.00 C ATOM 96 C LYS A 8 19.194 -50.066 -22.145 1.00 0.00 C ATOM 97 O LYS A 8 19.152 -49.744 -23.332 1.00 0.00 O ATOM 98 CB LYS A 8 19.752 -52.463 -22.556 1.00 0.00 C ATOM 99 CG LYS A 8 21.165 -52.528 -21.975 1.00 0.00 C ATOM 100 CD LYS A 8 21.248 -53.667 -20.957 1.00 0.00 C ATOM 101 CE LYS A 8 22.519 -53.513 -20.119 1.00 0.00 C ATOM 102 NZ LYS A 8 23.714 -53.652 -20.999 1.00 0.00 N ATOM 0 H LYS A 8 17.008 -51.227 -22.590 1.00 0.00 H new ATOM 0 HA LYS A 8 19.147 -51.619 -20.669 1.00 0.00 H new ATOM 0 HB2 LYS A 8 19.302 -53.456 -22.558 1.00 0.00 H new ATOM 0 HB3 LYS A 8 19.789 -52.128 -23.593 1.00 0.00 H new ATOM 0 HG2 LYS A 8 21.891 -52.686 -22.773 1.00 0.00 H new ATOM 0 HG3 LYS A 8 21.417 -51.581 -21.498 1.00 0.00 H new ATOM 0 HD2 LYS A 8 20.370 -53.656 -20.311 1.00 0.00 H new ATOM 0 HD3 LYS A 8 21.253 -54.628 -21.471 1.00 0.00 H new ATOM 0 HE2 LYS A 8 22.527 -52.540 -19.627 1.00 0.00 H new ATOM 0 HE3 LYS A 8 22.543 -54.268 -19.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 24.567 -53.751 -20.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 23.607 -54.494 -21.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 23.803 -52.808 -21.599 1.00 0.00 H new HETATM 116 N NH2 A 9 19.490 -49.177 -21.235 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.051 -56.154 -16.817 1.00 0.00 O HETATM 121 C1 A2G A 10 5.727 -56.273 -18.183 1.00 0.00 C HETATM 122 C2 A2G A 10 5.623 -57.762 -18.521 1.00 0.00 C HETATM 123 N2 A2G A 10 5.295 -57.935 -19.932 1.00 0.00 N HETATM 124 C3 A2G A 10 4.541 -58.400 -17.646 1.00 0.00 C HETATM 125 O3 A2G A 10 4.527 -59.804 -17.860 1.00 0.00 O HETATM 126 C4 A2G A 10 4.840 -58.111 -16.175 1.00 0.00 C HETATM 127 O4 A2G A 10 6.034 -58.780 -15.793 1.00 0.00 O HETATM 128 C5 A2G A 10 5.013 -56.604 -15.974 1.00 0.00 C HETATM 129 C6 A2G A 10 5.400 -56.317 -14.522 1.00 0.00 C HETATM 130 O6 A2G A 10 4.788 -57.275 -13.672 1.00 0.00 O HETATM 131 C7 A2G A 10 6.103 -58.603 -20.748 1.00 0.00 C HETATM 132 O7 A2G A 10 7.161 -59.111 -20.376 1.00 0.00 O HETATM 133 C8 A2G A 10 5.625 -58.761 -22.187 1.00 0.00 C HETATM 0 HO4 A2G A 10 6.807 -58.217 -16.006 1.00 0.00 H new HETATM 0 HO3 A2G A 10 5.204 -60.228 -17.293 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.431 -57.536 -20.298 1.00 0.00 H new HETATM 0 H8B A2G A 10 4.676 -59.297 -22.198 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.491 -57.777 -22.636 1.00 0.00 H new HETATM 0 H8 A2G A 10 6.366 -59.322 -22.757 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.084 -55.312 -14.242 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.079 -56.094 -16.209 1.00 0.00 H new HETATM 0 H4 A2G A 10 4.012 -58.466 -15.561 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.568 -57.983 -17.908 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.580 -58.247 -18.327 1.00 0.00 H new HETATM 0 H15 A2G A 10 5.037 -57.093 -12.742 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.483 -56.354 -14.409 1.00 0.00 H new HETATM 148 O A2G A 11 9.066 -50.374 -22.497 1.00 0.00 O HETATM 149 C1 A2G A 11 9.278 -51.046 -21.276 1.00 0.00 C HETATM 150 C2 A2G A 11 9.205 -50.017 -20.145 1.00 0.00 C HETATM 151 N2 A2G A 11 9.424 -50.669 -18.859 1.00 0.00 N HETATM 152 C3 A2G A 11 7.830 -49.345 -20.166 1.00 0.00 C HETATM 153 O3 A2G A 11 7.800 -48.301 -19.204 1.00 0.00 O HETATM 154 C4 A2G A 11 7.568 -48.765 -21.557 1.00 0.00 C HETATM 155 O4 A2G A 11 8.478 -47.704 -21.807 1.00 0.00 O HETATM 156 C5 A2G A 11 7.758 -49.859 -22.610 1.00 0.00 C HETATM 157 C6 A2G A 11 7.585 -49.265 -24.009 1.00 0.00 C HETATM 158 O6 A2G A 11 8.755 -48.544 -24.367 1.00 0.00 O HETATM 159 C7 A2G A 11 10.424 -50.301 -18.064 1.00 0.00 C HETATM 160 O7 A2G A 11 11.215 -49.405 -18.353 1.00 0.00 O HETATM 161 C8 A2G A 11 10.543 -51.052 -16.742 1.00 0.00 C HETATM 0 HO4 A2G A 11 8.880 -47.820 -22.693 1.00 0.00 H new HETATM 0 HO3 A2G A 11 8.013 -47.449 -19.639 1.00 0.00 H new HETATM 0 HN2 A2G A 11 8.800 -51.420 -18.565 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.631 -50.914 -16.162 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.690 -52.114 -16.939 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.393 -50.666 -16.179 1.00 0.00 H new HETATM 0 H6 A2G A 11 6.718 -48.605 -24.030 1.00 0.00 H new HETATM 0 H5 A2G A 11 7.021 -50.647 -22.454 1.00 0.00 H new HETATM 0 H4 A2G A 11 6.547 -48.387 -21.606 1.00 0.00 H new HETATM 0 H3 A2G A 11 7.061 -50.080 -19.928 1.00 0.00 H new HETATM 0 H2 A2G A 11 9.980 -49.264 -20.288 1.00 0.00 H new HETATM 0 H15 A2G A 11 9.538 -48.965 -23.955 1.00 0.00 H new HETATM 0 H14 A2G A 11 7.399 -50.059 -24.732 1.00 0.00 H new