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= 0.112 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 84:sc= 0.0546 USER MOD Single : A 10 A2G O4 : rot 91:sc= 0.0637 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0396 USER MOD Single : A 11 A2G O3 : rot 92:sc= 0.0636 USER MOD Single : A 11 A2G O4 : rot 137:sc= 0.541 USER MOD Single : A 11 A2G O6 : rot 27:sc= 0.955 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 0.716 -54.855 -18.910 1.00 0.00 C HETATM 2 O ACE A 1 1.905 -55.149 -19.035 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.145 -55.514 -17.837 1.00 0.00 C HETATM 0 H1 ACE A 1 -0.535 -54.751 -17.164 1.00 0.00 H new HETATM 0 H2 ACE A 1 -0.975 -56.040 -18.309 1.00 0.00 H new HETATM 0 H3 ACE A 1 0.459 -56.223 -17.270 1.00 0.00 H new ATOM 7 N PRO A 2 0.135 -53.975 -19.678 1.00 0.00 N ATOM 8 CA PRO A 2 0.847 -53.252 -20.765 1.00 0.00 C ATOM 9 C PRO A 2 2.215 -52.746 -20.316 1.00 0.00 C ATOM 10 O PRO A 2 2.350 -51.611 -19.860 1.00 0.00 O ATOM 11 CB PRO A 2 -0.080 -52.076 -21.116 1.00 0.00 C ATOM 12 CG PRO A 2 -1.276 -52.177 -20.215 1.00 0.00 C ATOM 13 CD PRO A 2 -1.268 -53.571 -19.594 1.00 0.00 C ATOM 0 HA PRO A 2 1.045 -53.903 -21.616 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.432 -51.125 -20.972 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -0.381 -52.121 -22.163 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.237 -51.412 -19.440 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.195 -52.014 -20.778 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.619 -53.553 -18.562 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.916 -54.257 -20.139 1.00 0.00 H new ATOM 21 N THR A 3 3.228 -53.598 -20.446 1.00 0.00 N ATOM 22 CA THR A 3 4.581 -53.227 -20.052 1.00 0.00 C ATOM 23 C THR A 3 5.604 -53.841 -21.002 1.00 0.00 C ATOM 24 O THR A 3 5.270 -54.699 -21.818 1.00 0.00 O ATOM 25 CB THR A 3 4.859 -53.704 -18.624 1.00 0.00 C ATOM 26 OG1 THR A 3 4.676 -55.102 -18.572 1.00 0.00 O ATOM 27 CG2 THR A 3 3.878 -53.041 -17.656 1.00 0.00 C ATOM 0 H THR A 3 3.138 -54.543 -20.819 1.00 0.00 H new ATOM 0 HA THR A 3 4.666 -52.141 -20.096 1.00 0.00 H new ATOM 0 HB THR A 3 5.879 -53.441 -18.343 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.080 -53.384 -16.641 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.996 -51.958 -17.703 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.858 -53.307 -17.932 1.00 0.00 H new ATOM 34 N THR A 4 6.851 -53.393 -20.891 1.00 0.00 N ATOM 35 CA THR A 4 7.915 -53.905 -21.747 1.00 0.00 C ATOM 36 C THR A 4 8.790 -54.892 -20.981 1.00 0.00 C ATOM 37 O THR A 4 8.782 -54.918 -19.750 1.00 0.00 O ATOM 38 CB THR A 4 8.774 -52.748 -22.260 1.00 0.00 C ATOM 39 OG1 THR A 4 8.712 -51.691 -21.328 1.00 0.00 O ATOM 40 CG2 THR A 4 8.233 -52.255 -23.603 1.00 0.00 C ATOM 0 H THR A 4 7.148 -52.682 -20.222 1.00 0.00 H new ATOM 0 HA THR A 4 7.460 -54.421 -22.592 1.00 0.00 H new ATOM 0 HB THR A 4 9.803 -53.086 -22.387 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.849 -51.431 -23.963 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.258 -53.070 -24.327 1.00 0.00 H new ATOM 0 HG23 THR A 4 7.206 -51.912 -23.478 1.00 0.00 H new ATOM 47 N THR A 5 9.544 -55.701 -21.718 1.00 0.00 N ATOM 48 CA THR A 5 10.422 -56.686 -21.097 1.00 0.00 C ATOM 49 C THR A 5 11.737 -56.040 -20.672 1.00 0.00 C ATOM 50 O THR A 5 12.150 -55.021 -21.227 1.00 0.00 O ATOM 51 CB THR A 5 10.706 -57.826 -22.078 1.00 0.00 C ATOM 52 OG1 THR A 5 10.621 -57.334 -23.408 1.00 0.00 O ATOM 53 CG2 THR A 5 9.681 -58.942 -21.877 1.00 0.00 C ATOM 0 H THR A 5 9.565 -55.695 -22.738 1.00 0.00 H new ATOM 0 HA THR A 5 9.922 -57.083 -20.213 1.00 0.00 H new ATOM 0 HB THR A 5 11.706 -58.220 -21.899 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.804 -58.062 -24.038 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.884 -59.753 -22.576 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.748 -59.318 -20.856 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.679 -58.552 -22.055 1.00 0.00 H new ATOM 61 N PRO A 6 12.392 -56.614 -19.700 1.00 0.00 N ATOM 62 CA PRO A 6 13.684 -56.093 -19.176 1.00 0.00 C ATOM 63 C PRO A 6 14.637 -55.693 -20.298 1.00 0.00 C ATOM 64 O PRO A 6 15.257 -56.545 -20.934 1.00 0.00 O ATOM 65 CB PRO A 6 14.264 -57.261 -18.360 1.00 0.00 C ATOM 66 CG PRO A 6 13.285 -58.393 -18.456 1.00 0.00 C ATOM 67 CD PRO A 6 11.974 -57.824 -18.995 1.00 0.00 C ATOM 0 HA PRO A 6 13.542 -55.190 -18.582 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.237 -57.559 -18.751 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.414 -56.968 -17.321 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.664 -59.173 -19.116 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.131 -58.850 -17.479 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.476 -58.526 -19.664 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.274 -57.598 -18.191 1.00 0.00 H new ATOM 75 N LEU A 7 14.748 -54.389 -20.536 1.00 0.00 N ATOM 76 CA LEU A 7 15.628 -53.886 -21.584 1.00 0.00 C ATOM 77 C LEU A 7 15.842 -52.384 -21.429 1.00 0.00 C ATOM 78 O LEU A 7 14.991 -51.583 -21.815 1.00 0.00 O ATOM 79 CB LEU A 7 15.023 -54.178 -22.959 1.00 0.00 C ATOM 80 CG LEU A 7 16.144 -54.346 -23.986 1.00 0.00 C ATOM 81 CD1 LEU A 7 17.053 -53.115 -23.954 1.00 0.00 C ATOM 82 CD2 LEU A 7 16.963 -55.592 -23.645 1.00 0.00 C ATOM 0 H LEU A 7 14.244 -53.667 -20.021 1.00 0.00 H new ATOM 0 HA LEU A 7 16.591 -54.390 -21.496 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.416 -55.083 -22.916 1.00 0.00 H new ATOM 0 HB3 LEU A 7 14.362 -53.364 -23.257 1.00 0.00 H new ATOM 0 HG LEU A 7 15.713 -54.454 -24.981 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.852 -53.234 -24.686 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.470 -52.226 -24.195 1.00 0.00 H new ATOM 0 HD13 LEU A 7 17.485 -53.007 -22.959 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.762 -55.713 -24.376 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.395 -55.483 -22.650 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.316 -56.469 -23.666 1.00 0.00 H new ATOM 94 N LYS A 8 16.984 -52.009 -20.861 1.00 0.00 N ATOM 95 CA LYS A 8 17.299 -50.601 -20.660 1.00 0.00 C ATOM 96 C LYS A 8 17.894 -49.997 -21.929 1.00 0.00 C ATOM 97 O LYS A 8 19.114 -49.891 -22.054 1.00 0.00 O ATOM 98 CB LYS A 8 18.292 -50.447 -19.507 1.00 0.00 C ATOM 99 CG LYS A 8 19.344 -51.555 -19.586 1.00 0.00 C ATOM 100 CD LYS A 8 20.608 -51.114 -18.847 1.00 0.00 C ATOM 101 CE LYS A 8 21.567 -50.441 -19.830 1.00 0.00 C ATOM 102 NZ LYS A 8 22.601 -49.680 -19.074 1.00 0.00 N ATOM 0 H LYS A 8 17.701 -52.656 -20.534 1.00 0.00 H new ATOM 0 HA LYS A 8 16.376 -50.074 -20.418 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.773 -49.470 -19.556 1.00 0.00 H new ATOM 0 HB3 LYS A 8 17.768 -50.497 -18.553 1.00 0.00 H new ATOM 0 HG2 LYS A 8 18.954 -52.473 -19.146 1.00 0.00 H new ATOM 0 HG3 LYS A 8 19.577 -51.775 -20.628 1.00 0.00 H new ATOM 0 HD2 LYS A 8 20.350 -50.423 -18.044 1.00 0.00 H new ATOM 0 HD3 LYS A 8 21.090 -51.975 -18.384 1.00 0.00 H new ATOM 0 HE2 LYS A 8 22.042 -51.191 -20.462 1.00 0.00 H new ATOM 0 HE3 LYS A 8 21.017 -49.770 -20.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 23.253 -49.222 -19.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 22.140 -48.955 -18.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 23.133 -50.331 -18.462 1.00 0.00 H new HETATM 116 N NH2 A 9 17.100 -49.595 -22.883 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.207 -55.594 -16.882 1.00 0.00 O HETATM 121 C1 A2G A 10 5.859 -55.789 -18.234 1.00 0.00 C HETATM 122 C2 A2G A 10 5.624 -57.284 -18.457 1.00 0.00 C HETATM 123 N2 A2G A 10 5.266 -57.535 -19.848 1.00 0.00 N HETATM 124 C3 A2G A 10 4.502 -57.759 -17.531 1.00 0.00 C HETATM 125 O3 A2G A 10 4.366 -59.168 -17.637 1.00 0.00 O HETATM 126 C4 A2G A 10 4.842 -57.387 -16.086 1.00 0.00 C HETATM 127 O4 A2G A 10 5.978 -58.124 -15.662 1.00 0.00 O HETATM 128 C5 A2G A 10 5.145 -55.890 -16.003 1.00 0.00 C HETATM 129 C6 A2G A 10 5.571 -55.527 -14.579 1.00 0.00 C HETATM 130 O6 A2G A 10 4.693 -56.147 -13.651 1.00 0.00 O HETATM 131 C7 A2G A 10 5.965 -58.384 -20.594 1.00 0.00 C HETATM 132 O7 A2G A 10 6.941 -59.004 -20.170 1.00 0.00 O HETATM 133 C8 A2G A 10 5.445 -58.621 -22.008 1.00 0.00 C HETATM 0 HO4 A2G A 10 6.791 -57.610 -15.850 1.00 0.00 H new HETATM 0 HO3 A2G A 10 5.011 -59.605 -17.042 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.466 -57.051 -20.255 1.00 0.00 H new HETATM 0 H8B A2G A 10 4.433 -59.024 -21.961 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.435 -57.678 -22.555 1.00 0.00 H new HETATM 0 H8 A2G A 10 6.095 -59.330 -22.521 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.553 -54.445 -14.447 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.255 -55.322 -16.273 1.00 0.00 H new HETATM 0 H4 A2G A 10 3.995 -57.623 -15.441 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.566 -57.281 -17.819 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.539 -57.833 -18.232 1.00 0.00 H new HETATM 0 H15 A2G A 10 4.966 -55.917 -12.738 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.596 -55.853 -14.400 1.00 0.00 H new HETATM 148 O A2G A 11 9.874 -50.000 -22.438 1.00 0.00 O HETATM 149 C1 A2G A 11 9.870 -50.888 -21.344 1.00 0.00 C HETATM 150 C2 A2G A 11 9.896 -50.061 -20.056 1.00 0.00 C HETATM 151 N2 A2G A 11 9.900 -50.941 -18.894 1.00 0.00 N HETATM 152 C3 A2G A 11 8.669 -49.148 -20.022 1.00 0.00 C HETATM 153 O3 A2G A 11 8.752 -48.286 -18.897 1.00 0.00 O HETATM 154 C4 A2G A 11 8.619 -48.312 -21.303 1.00 0.00 C HETATM 155 O4 A2G A 11 9.720 -47.415 -21.325 1.00 0.00 O HETATM 156 C5 A2G A 11 8.691 -49.237 -22.519 1.00 0.00 C HETATM 157 C6 A2G A 11 8.731 -48.402 -23.801 1.00 0.00 C HETATM 158 O6 A2G A 11 10.056 -47.945 -24.027 1.00 0.00 O HETATM 159 C7 A2G A 11 10.922 -50.954 -18.045 1.00 0.00 C HETATM 160 O7 A2G A 11 11.915 -50.240 -18.180 1.00 0.00 O HETATM 161 C8 A2G A 11 10.785 -51.882 -16.842 1.00 0.00 C HETATM 0 HO4 A2G A 11 10.115 -47.404 -22.222 1.00 0.00 H new HETATM 0 HO3 A2G A 11 9.188 -47.448 -19.158 1.00 0.00 H new HETATM 0 HN2 A2G A 11 9.104 -51.558 -18.730 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.912 -51.593 -16.257 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.667 -52.909 -17.187 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.678 -51.808 -16.222 1.00 0.00 H new HETATM 0 H6 A2G A 11 8.052 -47.554 -23.717 1.00 0.00 H new HETATM 0 H5 A2G A 11 7.817 -49.888 -22.535 1.00 0.00 H new HETATM 0 H4 A2G A 11 7.688 -47.746 -21.332 1.00 0.00 H new HETATM 0 H3 A2G A 11 7.766 -49.755 -19.949 1.00 0.00 H new HETATM 0 H2 A2G A 11 10.801 -49.454 -20.032 1.00 0.00 H new HETATM 0 H15 A2G A 11 10.691 -48.569 -23.618 1.00 0.00 H new HETATM 0 H14 A2G A 11 8.392 -48.999 -24.647 1.00 0.00 H new