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 USER MOD Single : A 8 LYS NZ :NH3+ 151:sc= -0.0755 (180deg=-0.48) USER MOD Single : A 10 A2G O3 : rot 93:sc= 0.0541 USER MOD Single : A 10 A2G O4 : rot 86:sc= 0.0659 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0143 USER MOD Single : A 11 A2G O3 : rot 91:sc= 0.0651 USER MOD Single : A 11 A2G O4 : rot 123:sc= 1.21 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.929 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.519 -52.482 -18.528 1.00 0.00 C HETATM 2 O ACE A 1 0.450 -52.510 -17.769 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.701 -51.556 -18.258 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.823 -50.868 -19.095 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.608 -52.149 -18.140 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.517 -50.988 -17.346 1.00 0.00 H new ATOM 7 N PRO A 2 -0.587 -53.234 -19.593 1.00 0.00 N ATOM 8 CA PRO A 2 0.488 -54.185 -19.983 1.00 0.00 C ATOM 9 C PRO A 2 1.876 -53.563 -19.858 1.00 0.00 C ATOM 10 O PRO A 2 2.076 -52.396 -20.195 1.00 0.00 O ATOM 11 CB PRO A 2 0.177 -54.536 -21.447 1.00 0.00 C ATOM 12 CG PRO A 2 -1.054 -53.769 -21.830 1.00 0.00 C ATOM 13 CD PRO A 2 -1.698 -53.259 -20.543 1.00 0.00 C ATOM 0 HA PRO A 2 0.505 -55.060 -19.333 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.014 -54.270 -22.093 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.014 -55.608 -21.560 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.798 -52.937 -22.486 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.747 -54.406 -22.379 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.134 -52.269 -20.677 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.499 -53.917 -20.207 1.00 0.00 H new ATOM 21 N THR A 3 2.829 -54.350 -19.370 1.00 0.00 N ATOM 22 CA THR A 3 4.195 -53.865 -19.204 1.00 0.00 C ATOM 23 C THR A 3 5.057 -54.273 -20.395 1.00 0.00 C ATOM 24 O THR A 3 4.565 -54.867 -21.356 1.00 0.00 O ATOM 25 CB THR A 3 4.798 -54.432 -17.918 1.00 0.00 C ATOM 26 OG1 THR A 3 4.859 -55.837 -18.030 1.00 0.00 O ATOM 27 CG2 THR A 3 3.912 -54.070 -16.725 1.00 0.00 C ATOM 0 H THR A 3 2.683 -55.318 -19.085 1.00 0.00 H new ATOM 0 HA THR A 3 4.169 -52.777 -19.144 1.00 0.00 H new ATOM 0 HB THR A 3 5.794 -54.016 -17.768 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.347 -54.477 -15.812 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.840 -52.986 -16.641 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.916 -54.489 -16.871 1.00 0.00 H new ATOM 34 N THR A 4 6.344 -53.951 -20.326 1.00 0.00 N ATOM 35 CA THR A 4 7.265 -54.290 -21.404 1.00 0.00 C ATOM 36 C THR A 4 8.574 -54.835 -20.839 1.00 0.00 C ATOM 37 O THR A 4 8.774 -54.860 -19.625 1.00 0.00 O ATOM 38 CB THR A 4 7.551 -53.052 -22.256 1.00 0.00 C ATOM 39 OG1 THR A 4 7.935 -51.996 -21.403 1.00 0.00 O ATOM 40 CG2 THR A 4 6.288 -52.641 -23.013 1.00 0.00 C ATOM 0 H THR A 4 6.771 -53.459 -19.541 1.00 0.00 H new ATOM 0 HA THR A 4 6.802 -55.058 -22.024 1.00 0.00 H new ATOM 0 HB THR A 4 8.344 -53.275 -22.970 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.497 -51.759 -23.618 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.970 -53.458 -23.661 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.495 -52.413 -22.301 1.00 0.00 H new ATOM 47 N THR A 5 9.460 -55.270 -21.729 1.00 0.00 N ATOM 48 CA THR A 5 10.745 -55.817 -21.307 1.00 0.00 C ATOM 49 C THR A 5 11.738 -54.695 -21.022 1.00 0.00 C ATOM 50 O THR A 5 11.899 -53.774 -21.824 1.00 0.00 O ATOM 51 CB THR A 5 11.306 -56.733 -22.397 1.00 0.00 C ATOM 52 OG1 THR A 5 10.306 -57.664 -22.791 1.00 0.00 O ATOM 53 CG2 THR A 5 12.523 -57.485 -21.858 1.00 0.00 C ATOM 0 H THR A 5 9.314 -55.255 -22.738 1.00 0.00 H new ATOM 0 HA THR A 5 10.591 -56.391 -20.393 1.00 0.00 H new ATOM 0 HB THR A 5 11.605 -56.134 -23.257 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.663 -58.251 -23.490 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.921 -58.137 -22.635 1.00 0.00 H new ATOM 0 HG22 THR A 5 13.288 -56.770 -21.557 1.00 0.00 H new ATOM 0 HG23 THR A 5 12.228 -58.085 -20.997 1.00 0.00 H new ATOM 61 N PRO A 6 12.400 -54.760 -19.900 1.00 0.00 N ATOM 62 CA PRO A 6 13.393 -53.734 -19.483 1.00 0.00 C ATOM 63 C PRO A 6 14.323 -53.341 -20.628 1.00 0.00 C ATOM 64 O PRO A 6 14.978 -54.193 -21.230 1.00 0.00 O ATOM 65 CB PRO A 6 14.182 -54.403 -18.346 1.00 0.00 C ATOM 66 CG PRO A 6 13.610 -55.778 -18.164 1.00 0.00 C ATOM 67 CD PRO A 6 12.273 -55.821 -18.902 1.00 0.00 C ATOM 0 HA PRO A 6 12.908 -52.809 -19.173 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.243 -54.456 -18.592 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.097 -53.825 -17.426 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.291 -56.532 -18.560 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.471 -55.998 -17.106 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.103 -56.792 -19.368 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.436 -55.640 -18.228 1.00 0.00 H new ATOM 75 N LEU A 7 14.375 -52.046 -20.924 1.00 0.00 N ATOM 76 CA LEU A 7 15.226 -51.551 -22.000 1.00 0.00 C ATOM 77 C LEU A 7 16.692 -51.574 -21.574 1.00 0.00 C ATOM 78 O LEU A 7 17.429 -50.615 -21.802 1.00 0.00 O ATOM 79 CB LEU A 7 14.823 -50.124 -22.371 1.00 0.00 C ATOM 80 CG LEU A 7 15.319 -49.804 -23.782 1.00 0.00 C ATOM 81 CD1 LEU A 7 14.224 -50.136 -24.796 1.00 0.00 C ATOM 82 CD2 LEU A 7 15.663 -48.316 -23.874 1.00 0.00 C ATOM 0 H LEU A 7 13.842 -51.325 -20.438 1.00 0.00 H new ATOM 0 HA LEU A 7 15.099 -52.200 -22.867 1.00 0.00 H new ATOM 0 HB2 LEU A 7 13.739 -50.016 -22.322 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.246 -49.418 -21.656 1.00 0.00 H new ATOM 0 HG LEU A 7 16.207 -50.398 -23.999 1.00 0.00 H new ATOM 0 HD11 LEU A 7 14.578 -49.908 -25.801 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.976 -51.195 -24.730 1.00 0.00 H new ATOM 0 HD13 LEU A 7 13.336 -49.542 -24.580 1.00 0.00 H new ATOM 0 HD21 LEU A 7 16.017 -48.086 -24.879 1.00 0.00 H new ATOM 0 HD22 LEU A 7 14.774 -47.723 -23.657 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.443 -48.078 -23.151 1.00 0.00 H new ATOM 94 N LYS A 8 17.107 -52.675 -20.956 1.00 0.00 N ATOM 95 CA LYS A 8 18.486 -52.811 -20.505 1.00 0.00 C ATOM 96 C LYS A 8 19.381 -53.283 -21.647 1.00 0.00 C ATOM 97 O LYS A 8 20.173 -52.503 -22.178 1.00 0.00 O ATOM 98 CB LYS A 8 18.561 -53.811 -19.349 1.00 0.00 C ATOM 99 CG LYS A 8 19.233 -53.151 -18.144 1.00 0.00 C ATOM 100 CD LYS A 8 20.662 -52.747 -18.514 1.00 0.00 C ATOM 101 CE LYS A 8 21.643 -53.369 -17.519 1.00 0.00 C ATOM 102 NZ LYS A 8 21.570 -54.854 -17.615 1.00 0.00 N ATOM 0 H LYS A 8 16.513 -53.480 -20.757 1.00 0.00 H new ATOM 0 HA LYS A 8 18.835 -51.836 -20.166 1.00 0.00 H new ATOM 0 HB2 LYS A 8 17.560 -54.148 -19.081 1.00 0.00 H new ATOM 0 HB3 LYS A 8 19.123 -54.694 -19.654 1.00 0.00 H new ATOM 0 HG2 LYS A 8 18.665 -52.274 -17.832 1.00 0.00 H new ATOM 0 HG3 LYS A 8 19.246 -53.839 -17.299 1.00 0.00 H new ATOM 0 HD2 LYS A 8 20.894 -53.079 -19.526 1.00 0.00 H new ATOM 0 HD3 LYS A 8 20.758 -51.661 -18.505 1.00 0.00 H new ATOM 0 HE2 LYS A 8 22.657 -53.029 -17.730 1.00 0.00 H new ATOM 0 HE3 LYS A 8 21.404 -53.047 -16.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 22.491 -55.264 -17.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 20.840 -55.208 -16.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 21.328 -55.127 -18.589 1.00 0.00 H new HETATM 116 N NH2 A 9 19.302 -54.519 -22.058 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.816 -56.252 -16.827 1.00 0.00 O HETATM 121 C1 A2G A 10 6.183 -56.317 -18.086 1.00 0.00 C HETATM 122 C2 A2G A 10 6.142 -57.783 -18.525 1.00 0.00 C HETATM 123 N2 A2G A 10 5.500 -57.898 -19.829 1.00 0.00 N HETATM 124 C3 A2G A 10 5.371 -58.596 -17.484 1.00 0.00 C HETATM 125 O3 A2G A 10 5.439 -59.976 -17.817 1.00 0.00 O HETATM 126 C4 A2G A 10 5.990 -58.375 -16.102 1.00 0.00 C HETATM 127 O4 A2G A 10 7.299 -58.925 -16.075 1.00 0.00 O HETATM 128 C5 A2G A 10 6.063 -56.874 -15.811 1.00 0.00 C HETATM 129 C6 A2G A 10 6.761 -56.641 -14.471 1.00 0.00 C HETATM 130 O6 A2G A 10 6.499 -57.735 -13.604 1.00 0.00 O HETATM 131 C7 A2G A 10 6.130 -58.455 -20.858 1.00 0.00 C HETATM 132 O7 A2G A 10 7.275 -58.901 -20.781 1.00 0.00 O HETATM 133 C8 A2G A 10 5.372 -58.473 -22.181 1.00 0.00 C HETATM 0 HO4 A2G A 10 7.939 -58.263 -16.411 1.00 0.00 H new HETATM 0 HO3 A2G A 10 6.193 -60.389 -17.347 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.551 -57.545 -19.954 1.00 0.00 H new HETATM 0 H8B A2G A 10 4.443 -59.030 -22.060 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.146 -57.451 -22.485 1.00 0.00 H new HETATM 0 H8 A2G A 10 5.985 -58.951 -22.945 1.00 0.00 H new HETATM 0 H6 A2G A 10 6.407 -55.714 -14.021 1.00 0.00 H new HETATM 0 H5 A2G A 10 5.055 -56.461 -15.774 1.00 0.00 H new HETATM 0 H4 A2G A 10 5.375 -58.864 -15.346 1.00 0.00 H new HETATM 0 H3 A2G A 10 4.329 -58.275 -17.471 1.00 0.00 H new HETATM 0 H2 A2G A 10 7.159 -58.168 -18.606 1.00 0.00 H new HETATM 0 H15 A2G A 10 6.948 -57.587 -12.745 1.00 0.00 H new HETATM 0 H14 A2G A 10 7.835 -56.532 -14.622 1.00 0.00 H new HETATM 148 O A2G A 11 9.372 -50.962 -22.924 1.00 0.00 O HETATM 149 C1 A2G A 11 9.251 -51.554 -21.650 1.00 0.00 C HETATM 150 C2 A2G A 11 9.608 -50.502 -20.599 1.00 0.00 C HETATM 151 N2 A2G A 11 9.502 -51.073 -19.261 1.00 0.00 N HETATM 152 C3 A2G A 11 8.658 -49.311 -20.739 1.00 0.00 C HETATM 153 O3 A2G A 11 9.062 -48.275 -19.854 1.00 0.00 O HETATM 154 C4 A2G A 11 8.697 -48.794 -22.179 1.00 0.00 C HETATM 155 O4 A2G A 11 9.979 -48.251 -22.452 1.00 0.00 O HETATM 156 C5 A2G A 11 8.416 -49.950 -23.142 1.00 0.00 C HETATM 157 C6 A2G A 11 8.539 -49.460 -24.586 1.00 0.00 C HETATM 158 O6 A2G A 11 9.903 -49.187 -24.878 1.00 0.00 O HETATM 159 C7 A2G A 11 10.572 -51.213 -18.487 1.00 0.00 C HETATM 160 O7 A2G A 11 11.704 -50.877 -18.840 1.00 0.00 O HETATM 161 C8 A2G A 11 10.341 -51.865 -17.127 1.00 0.00 C HETATM 0 HO4 A2G A 11 10.373 -48.712 -23.222 1.00 0.00 H new HETATM 0 HO3 A2G A 11 9.680 -47.671 -20.317 1.00 0.00 H new HETATM 0 HN2 A2G A 11 8.590 -51.370 -18.914 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.632 -51.268 -16.553 1.00 0.00 H new HETATM 0 H8A A2G A 11 9.940 -52.869 -17.268 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.286 -51.925 -16.587 1.00 0.00 H new HETATM 0 H6 A2G A 11 7.938 -48.562 -24.729 1.00 0.00 H new HETATM 0 H5 A2G A 11 7.409 -50.332 -22.971 1.00 0.00 H new HETATM 0 H4 A2G A 11 7.940 -48.020 -22.309 1.00 0.00 H new HETATM 0 H3 A2G A 11 7.644 -49.625 -20.492 1.00 0.00 H new HETATM 0 H2 A2G A 11 10.634 -50.169 -20.752 1.00 0.00 H new HETATM 0 H15 A2G A 11 9.983 -48.874 -25.803 1.00 0.00 H new HETATM 0 H14 A2G A 11 8.153 -50.214 -25.272 1.00 0.00 H new