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= -0.873 USER MOD Single : A 8 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0266) USER MOD Single : A 10 A2G O3 : rot 86:sc= 0.0546 USER MOD Single : A 10 A2G O4 : rot 90:sc= 0.0728 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0102 USER MOD Single : A 11 A2G O3 : rot 98:sc= 0.0676 USER MOD Single : A 11 A2G O4 : rot 120:sc= 1.02 USER MOD Single : A 11 A2G O6 : rot 42:sc= 0.962 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.115 -51.407 -18.648 1.00 0.00 C HETATM 2 O ACE A 1 0.318 -51.972 -17.644 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.991 -50.164 -18.530 1.00 0.00 C HETATM 0 H1 ACE A 1 -0.508 -49.329 -19.038 1.00 0.00 H new HETATM 0 H2 ACE A 1 -1.960 -50.357 -18.990 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.132 -49.916 -17.478 1.00 0.00 H new ATOM 7 N PRO A 2 0.147 -51.836 -19.853 1.00 0.00 N ATOM 8 CA PRO A 2 0.986 -53.034 -20.122 1.00 0.00 C ATOM 9 C PRO A 2 2.472 -52.749 -19.916 1.00 0.00 C ATOM 10 O PRO A 2 2.948 -51.650 -20.203 1.00 0.00 O ATOM 11 CB PRO A 2 0.696 -53.383 -21.591 1.00 0.00 C ATOM 12 CG PRO A 2 -0.296 -52.376 -22.094 1.00 0.00 C ATOM 13 CD PRO A 2 -0.331 -51.224 -21.091 1.00 0.00 C ATOM 0 HA PRO A 2 0.751 -53.851 -19.439 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.611 -53.352 -22.183 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.296 -54.394 -21.676 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.009 -52.016 -23.082 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.283 -52.827 -22.194 1.00 0.00 H new ATOM 0 HD2 PRO A 2 0.309 -50.399 -21.404 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.337 -50.821 -20.977 1.00 0.00 H new ATOM 21 N THR A 3 3.197 -53.745 -19.419 1.00 0.00 N ATOM 22 CA THR A 3 4.627 -53.590 -19.180 1.00 0.00 C ATOM 23 C THR A 3 5.430 -54.147 -20.350 1.00 0.00 C ATOM 24 O THR A 3 4.863 -54.625 -21.332 1.00 0.00 O ATOM 25 CB THR A 3 5.023 -54.318 -17.892 1.00 0.00 C ATOM 26 OG1 THR A 3 4.777 -55.697 -18.061 1.00 0.00 O ATOM 27 CG2 THR A 3 4.179 -53.805 -16.725 1.00 0.00 C ATOM 0 H THR A 3 2.822 -54.662 -19.175 1.00 0.00 H new ATOM 0 HA THR A 3 4.846 -52.527 -19.078 1.00 0.00 H new ATOM 0 HB THR A 3 6.077 -54.140 -17.681 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.465 -54.327 -15.812 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.345 -52.735 -16.599 1.00 0.00 H new ATOM 0 HG23 THR A 3 3.124 -53.987 -16.931 1.00 0.00 H new ATOM 34 N THR A 4 6.753 -54.082 -20.237 1.00 0.00 N ATOM 35 CA THR A 4 7.624 -54.584 -21.293 1.00 0.00 C ATOM 36 C THR A 4 8.784 -55.378 -20.699 1.00 0.00 C ATOM 37 O THR A 4 9.032 -55.326 -19.494 1.00 0.00 O ATOM 38 CB THR A 4 8.171 -53.418 -22.119 1.00 0.00 C ATOM 39 OG1 THR A 4 8.300 -52.292 -21.278 1.00 0.00 O ATOM 40 CG2 THR A 4 7.198 -53.081 -23.249 1.00 0.00 C ATOM 0 H THR A 4 7.242 -53.690 -19.432 1.00 0.00 H new ATOM 0 HA THR A 4 7.040 -55.242 -21.937 1.00 0.00 H new ATOM 0 HB THR A 4 9.137 -53.692 -22.543 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.593 -52.250 -23.834 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.073 -53.951 -23.893 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.233 -52.801 -22.827 1.00 0.00 H new ATOM 47 N THR A 5 9.491 -56.111 -21.552 1.00 0.00 N ATOM 48 CA THR A 5 10.623 -56.912 -21.099 1.00 0.00 C ATOM 49 C THR A 5 11.876 -56.050 -20.982 1.00 0.00 C ATOM 50 O THR A 5 12.009 -55.032 -21.662 1.00 0.00 O ATOM 51 CB THR A 5 10.879 -58.057 -22.081 1.00 0.00 C ATOM 52 OG1 THR A 5 10.837 -59.294 -21.384 1.00 0.00 O ATOM 53 CG2 THR A 5 12.254 -57.880 -22.728 1.00 0.00 C ATOM 0 H THR A 5 9.303 -56.168 -22.553 1.00 0.00 H new ATOM 0 HA THR A 5 10.384 -57.322 -20.118 1.00 0.00 H new ATOM 0 HB THR A 5 10.113 -58.050 -22.856 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.999 -60.029 -22.012 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.435 -58.696 -23.427 1.00 0.00 H new ATOM 0 HG22 THR A 5 12.285 -56.931 -23.263 1.00 0.00 H new ATOM 0 HG23 THR A 5 13.023 -57.887 -21.956 1.00 0.00 H new ATOM 61 N PRO A 6 12.789 -56.442 -20.137 1.00 0.00 N ATOM 62 CA PRO A 6 14.058 -55.699 -19.910 1.00 0.00 C ATOM 63 C PRO A 6 14.701 -55.253 -21.220 1.00 0.00 C ATOM 64 O PRO A 6 14.440 -55.826 -22.278 1.00 0.00 O ATOM 65 CB PRO A 6 14.962 -56.699 -19.171 1.00 0.00 C ATOM 66 CG PRO A 6 14.175 -57.967 -19.012 1.00 0.00 C ATOM 67 CD PRO A 6 12.712 -57.640 -19.302 1.00 0.00 C ATOM 0 HA PRO A 6 13.891 -54.783 -19.343 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.877 -56.881 -19.735 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.259 -56.305 -18.199 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.540 -58.733 -19.697 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.286 -58.363 -18.003 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.213 -58.459 -19.820 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.153 -57.455 -18.385 1.00 0.00 H new ATOM 75 N LEU A 7 15.543 -54.228 -21.141 1.00 0.00 N ATOM 76 CA LEU A 7 16.219 -53.714 -22.327 1.00 0.00 C ATOM 77 C LEU A 7 17.368 -52.793 -21.932 1.00 0.00 C ATOM 78 O LEU A 7 17.768 -51.918 -22.700 1.00 0.00 O ATOM 79 CB LEU A 7 15.226 -52.947 -23.202 1.00 0.00 C ATOM 80 CG LEU A 7 14.621 -51.794 -22.399 1.00 0.00 C ATOM 81 CD1 LEU A 7 14.988 -50.464 -23.060 1.00 0.00 C ATOM 82 CD2 LEU A 7 13.098 -51.941 -22.365 1.00 0.00 C ATOM 0 H LEU A 7 15.773 -53.740 -20.275 1.00 0.00 H new ATOM 0 HA LEU A 7 16.621 -54.558 -22.887 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.729 -52.562 -24.089 1.00 0.00 H new ATOM 0 HB3 LEU A 7 14.438 -53.616 -23.548 1.00 0.00 H new ATOM 0 HG LEU A 7 15.012 -51.815 -21.382 1.00 0.00 H new ATOM 0 HD11 LEU A 7 14.557 -49.642 -22.488 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.073 -50.358 -23.087 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.596 -50.443 -24.077 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.666 -51.120 -21.793 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.708 -51.919 -23.382 1.00 0.00 H new ATOM 0 HD23 LEU A 7 12.834 -52.889 -21.895 1.00 0.00 H new ATOM 94 N LYS A 8 17.896 -52.995 -20.729 1.00 0.00 N ATOM 95 CA LYS A 8 18.999 -52.177 -20.242 1.00 0.00 C ATOM 96 C LYS A 8 19.786 -52.921 -19.167 1.00 0.00 C ATOM 97 O LYS A 8 19.528 -54.096 -18.910 1.00 0.00 O ATOM 98 CB LYS A 8 18.463 -50.864 -19.668 1.00 0.00 C ATOM 99 CG LYS A 8 18.986 -49.691 -20.499 1.00 0.00 C ATOM 100 CD LYS A 8 18.462 -48.377 -19.915 1.00 0.00 C ATOM 101 CE LYS A 8 18.932 -47.208 -20.782 1.00 0.00 C ATOM 102 NZ LYS A 8 20.369 -46.927 -20.499 1.00 0.00 N ATOM 0 H LYS A 8 17.580 -53.714 -20.078 1.00 0.00 H new ATOM 0 HA LYS A 8 19.663 -51.963 -21.079 1.00 0.00 H new ATOM 0 HB2 LYS A 8 17.373 -50.870 -19.675 1.00 0.00 H new ATOM 0 HB3 LYS A 8 18.775 -50.755 -18.629 1.00 0.00 H new ATOM 0 HG2 LYS A 8 20.076 -49.691 -20.502 1.00 0.00 H new ATOM 0 HG3 LYS A 8 18.665 -49.794 -21.535 1.00 0.00 H new ATOM 0 HD2 LYS A 8 17.373 -48.395 -19.871 1.00 0.00 H new ATOM 0 HD3 LYS A 8 18.821 -48.253 -18.893 1.00 0.00 H new ATOM 0 HE2 LYS A 8 18.798 -47.447 -21.837 1.00 0.00 H new ATOM 0 HE3 LYS A 8 18.330 -46.323 -20.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 20.667 -46.080 -21.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 20.497 -46.765 -19.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 20.947 -47.739 -20.796 1.00 0.00 H new HETATM 116 N NH2 A 9 20.736 -52.303 -18.522 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.583 -56.547 -16.852 1.00 0.00 O HETATM 121 C1 A2G A 10 5.966 -56.453 -18.116 1.00 0.00 C HETATM 122 C2 A2G A 10 5.611 -57.868 -18.580 1.00 0.00 C HETATM 123 N2 A2G A 10 4.973 -57.821 -19.890 1.00 0.00 N HETATM 124 C3 A2G A 10 4.669 -58.510 -17.559 1.00 0.00 C HETATM 125 O3 A2G A 10 4.438 -59.865 -17.915 1.00 0.00 O HETATM 126 C4 A2G A 10 5.305 -58.448 -16.169 1.00 0.00 C HETATM 127 O4 A2G A 10 6.462 -59.272 -16.141 1.00 0.00 O HETATM 128 C5 A2G A 10 5.700 -57.004 -15.852 1.00 0.00 C HETATM 129 C6 A2G A 10 6.418 -56.950 -14.502 1.00 0.00 C HETATM 130 O6 A2G A 10 5.956 -58.011 -13.678 1.00 0.00 O HETATM 131 C7 A2G A 10 5.517 -58.428 -20.941 1.00 0.00 C HETATM 132 O7 A2G A 10 6.573 -59.057 -20.880 1.00 0.00 O HETATM 133 C8 A2G A 10 4.737 -58.337 -22.249 1.00 0.00 C HETATM 0 HO4 A2G A 10 7.246 -58.744 -16.400 1.00 0.00 H new HETATM 0 HO3 A2G A 10 5.146 -60.428 -17.537 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.095 -57.314 -20.002 1.00 0.00 H new HETATM 0 H8B A2G A 10 3.753 -58.787 -22.118 1.00 0.00 H new HETATM 0 H8A A2G A 10 4.622 -57.291 -22.532 1.00 0.00 H new HETATM 0 H8 A2G A 10 5.278 -58.868 -23.033 1.00 0.00 H new HETATM 0 H6 A2G A 10 6.233 -55.991 -14.017 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.807 -56.381 -15.816 1.00 0.00 H new HETATM 0 H4 A2G A 10 4.589 -58.800 -15.426 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.722 -57.971 -17.549 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.521 -58.463 -18.659 1.00 0.00 H new HETATM 0 H15 A2G A 10 6.417 -57.978 -12.814 1.00 0.00 H new HETATM 0 H14 A2G A 10 7.495 -57.031 -14.647 1.00 0.00 H new HETATM 148 O A2G A 11 8.917 -50.620 -22.785 1.00 0.00 O HETATM 149 C1 A2G A 11 9.324 -51.418 -21.697 1.00 0.00 C HETATM 150 C2 A2G A 11 9.671 -50.492 -20.530 1.00 0.00 C HETATM 151 N2 A2G A 11 10.110 -51.275 -19.382 1.00 0.00 N HETATM 152 C3 A2G A 11 8.439 -49.662 -20.163 1.00 0.00 C HETATM 153 O3 A2G A 11 8.793 -48.703 -19.176 1.00 0.00 O HETATM 154 C4 A2G A 11 7.913 -48.941 -21.408 1.00 0.00 C HETATM 155 O4 A2G A 11 8.857 -47.963 -21.819 1.00 0.00 O HETATM 156 C5 A2G A 11 7.701 -49.951 -22.539 1.00 0.00 C HETATM 157 C6 A2G A 11 7.281 -49.214 -23.813 1.00 0.00 C HETATM 158 O6 A2G A 11 8.404 -48.543 -24.364 1.00 0.00 O HETATM 159 C7 A2G A 11 11.292 -51.058 -18.813 1.00 0.00 C HETATM 160 O7 A2G A 11 12.079 -50.199 -19.210 1.00 0.00 O HETATM 161 C8 A2G A 11 11.628 -51.927 -17.606 1.00 0.00 C HETATM 0 HO4 A2G A 11 9.160 -48.163 -22.729 1.00 0.00 H new HETATM 0 HO3 A2G A 11 8.965 -47.839 -19.606 1.00 0.00 H new HETATM 0 HN2 A2G A 11 9.500 -52.002 -19.008 1.00 0.00 H new HETATM 0 H8B A2G A 11 10.885 -51.768 -16.825 1.00 0.00 H new HETATM 0 H8A A2G A 11 11.625 -52.976 -17.901 1.00 0.00 H new HETATM 0 H8 A2G A 11 12.615 -51.659 -17.228 1.00 0.00 H new HETATM 0 H6 A2G A 11 6.491 -48.498 -23.588 1.00 0.00 H new HETATM 0 H5 A2G A 11 6.926 -50.662 -22.253 1.00 0.00 H new HETATM 0 H4 A2G A 11 6.964 -48.459 -21.173 1.00 0.00 H new HETATM 0 H3 A2G A 11 7.663 -50.320 -19.772 1.00 0.00 H new HETATM 0 H2 A2G A 11 10.482 -49.826 -20.824 1.00 0.00 H new HETATM 0 H15 A2G A 11 9.189 -49.127 -24.318 1.00 0.00 H new HETATM 0 H14 A2G A 11 6.875 -49.920 -24.537 1.00 0.00 H new