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 -3:sc= 0.881 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.0583 USER MOD Single : A 10 A2G O4 : rot -168:sc= 0.368 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.237 USER MOD Single : A 11 A2G O3 : rot 88:sc= 0.0564 USER MOD Single : A 11 A2G O4 : rot 137:sc= 0.444 USER MOD Single : A 11 A2G O6 : rot 23:sc= 0.948 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 0.351 -51.971 -17.468 1.00 0.00 C HETATM 2 O ACE A 1 1.367 -52.386 -16.911 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.597 -51.011 -16.756 1.00 0.00 C HETATM 0 H1 ACE A 1 -0.668 -50.082 -17.322 1.00 0.00 H new HETATM 0 H2 ACE A 1 -1.585 -51.465 -16.679 1.00 0.00 H new HETATM 0 H3 ACE A 1 -0.217 -50.799 -15.757 1.00 0.00 H new ATOM 7 N PRO A 2 0.032 -52.326 -18.682 1.00 0.00 N ATOM 8 CA PRO A 2 0.858 -53.255 -19.499 1.00 0.00 C ATOM 9 C PRO A 2 2.346 -52.923 -19.412 1.00 0.00 C ATOM 10 O PRO A 2 2.749 -51.779 -19.620 1.00 0.00 O ATOM 11 CB PRO A 2 0.340 -53.069 -20.934 1.00 0.00 C ATOM 12 CG PRO A 2 -0.753 -52.043 -20.876 1.00 0.00 C ATOM 13 CD PRO A 2 -1.154 -51.879 -19.412 1.00 0.00 C ATOM 0 HA PRO A 2 0.770 -54.284 -19.149 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.143 -52.741 -21.594 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -0.036 -54.011 -21.333 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.410 -51.094 -21.288 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.608 -52.359 -21.474 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.403 -50.844 -19.178 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.028 -52.481 -19.165 1.00 0.00 H new ATOM 21 N THR A 3 3.155 -53.931 -19.106 1.00 0.00 N ATOM 22 CA THR A 3 4.596 -53.734 -18.994 1.00 0.00 C ATOM 23 C THR A 3 5.291 -54.119 -20.297 1.00 0.00 C ATOM 24 O THR A 3 4.651 -54.583 -21.240 1.00 0.00 O ATOM 25 CB THR A 3 5.153 -54.582 -17.848 1.00 0.00 C ATOM 26 OG1 THR A 3 4.985 -55.945 -18.173 1.00 0.00 O ATOM 27 CG2 THR A 3 4.382 -54.283 -16.561 1.00 0.00 C ATOM 0 H THR A 3 2.841 -54.886 -18.932 1.00 0.00 H new ATOM 0 HA THR A 3 4.785 -52.680 -18.790 1.00 0.00 H new ATOM 0 HB THR A 3 6.208 -54.351 -17.701 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.782 -54.889 -15.748 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.486 -53.227 -16.312 1.00 0.00 H new ATOM 0 HG23 THR A 3 3.328 -54.520 -16.705 1.00 0.00 H new ATOM 34 N THR A 4 6.605 -53.921 -20.341 1.00 0.00 N ATOM 35 CA THR A 4 7.376 -54.251 -21.534 1.00 0.00 C ATOM 36 C THR A 4 8.676 -54.953 -21.153 1.00 0.00 C ATOM 37 O THR A 4 9.049 -54.996 -19.981 1.00 0.00 O ATOM 38 CB THR A 4 7.693 -52.977 -22.320 1.00 0.00 C ATOM 39 OG1 THR A 4 7.691 -51.884 -21.427 1.00 0.00 O ATOM 40 CG2 THR A 4 6.621 -52.745 -23.386 1.00 0.00 C ATOM 0 H THR A 4 7.154 -53.537 -19.572 1.00 0.00 H new ATOM 0 HA THR A 4 6.782 -54.922 -22.155 1.00 0.00 H new ATOM 0 HB THR A 4 8.666 -53.077 -22.801 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.852 -51.837 -23.942 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.598 -53.594 -24.070 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.648 -52.639 -22.906 1.00 0.00 H new ATOM 47 N THR A 5 9.362 -55.499 -22.151 1.00 0.00 N ATOM 48 CA THR A 5 10.619 -56.197 -21.910 1.00 0.00 C ATOM 49 C THR A 5 11.774 -55.205 -21.819 1.00 0.00 C ATOM 50 O THR A 5 12.096 -54.517 -22.788 1.00 0.00 O ATOM 51 CB THR A 5 10.890 -57.194 -23.040 1.00 0.00 C ATOM 52 OG1 THR A 5 11.427 -56.504 -24.159 1.00 0.00 O ATOM 53 CG2 THR A 5 9.583 -57.881 -23.439 1.00 0.00 C ATOM 0 H THR A 5 9.071 -55.472 -23.128 1.00 0.00 H new ATOM 0 HA THR A 5 10.538 -56.733 -20.964 1.00 0.00 H new ATOM 0 HB THR A 5 11.603 -57.945 -22.701 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.452 -55.543 -23.970 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.776 -58.591 -24.243 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.173 -58.410 -22.579 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.868 -57.132 -23.779 1.00 0.00 H new ATOM 61 N PRO A 6 12.395 -55.122 -20.674 1.00 0.00 N ATOM 62 CA PRO A 6 13.545 -54.208 -20.440 1.00 0.00 C ATOM 63 C PRO A 6 14.828 -54.727 -21.081 1.00 0.00 C ATOM 64 O PRO A 6 14.831 -55.777 -21.725 1.00 0.00 O ATOM 65 CB PRO A 6 13.684 -54.151 -18.909 1.00 0.00 C ATOM 66 CG PRO A 6 12.610 -55.029 -18.338 1.00 0.00 C ATOM 67 CD PRO A 6 12.068 -55.891 -19.475 1.00 0.00 C ATOM 0 HA PRO A 6 13.376 -53.228 -20.886 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.670 -54.496 -18.598 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.577 -53.127 -18.550 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.010 -55.655 -17.540 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.814 -54.426 -17.901 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.536 -56.875 -19.490 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.994 -56.050 -19.381 1.00 0.00 H new ATOM 75 N LEU A 7 15.917 -53.987 -20.901 1.00 0.00 N ATOM 76 CA LEU A 7 17.201 -54.383 -21.466 1.00 0.00 C ATOM 77 C LEU A 7 18.334 -53.575 -20.841 1.00 0.00 C ATOM 78 O LEU A 7 19.183 -53.030 -21.546 1.00 0.00 O ATOM 79 CB LEU A 7 17.194 -54.167 -22.981 1.00 0.00 C ATOM 80 CG LEU A 7 18.387 -54.891 -23.606 1.00 0.00 C ATOM 81 CD1 LEU A 7 17.908 -56.180 -24.276 1.00 0.00 C ATOM 82 CD2 LEU A 7 19.039 -53.986 -24.654 1.00 0.00 C ATOM 0 H LEU A 7 15.936 -53.115 -20.372 1.00 0.00 H new ATOM 0 HA LEU A 7 17.361 -55.439 -21.250 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.264 -54.542 -23.408 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.242 -53.102 -23.207 1.00 0.00 H new ATOM 0 HG LEU A 7 19.113 -55.133 -22.829 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.758 -56.696 -24.722 1.00 0.00 H new ATOM 0 HD12 LEU A 7 17.441 -56.825 -23.532 1.00 0.00 H new ATOM 0 HD13 LEU A 7 17.183 -55.938 -25.053 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.890 -54.501 -25.101 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.312 -53.746 -25.430 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.380 -53.066 -24.179 1.00 0.00 H new ATOM 94 N LYS A 8 18.340 -53.504 -19.514 1.00 0.00 N ATOM 95 CA LYS A 8 19.374 -52.760 -18.804 1.00 0.00 C ATOM 96 C LYS A 8 19.530 -53.285 -17.380 1.00 0.00 C ATOM 97 O LYS A 8 18.681 -53.029 -16.527 1.00 0.00 O ATOM 98 CB LYS A 8 19.015 -51.274 -18.766 1.00 0.00 C ATOM 99 CG LYS A 8 19.125 -50.685 -20.173 1.00 0.00 C ATOM 100 CD LYS A 8 19.149 -49.157 -20.089 1.00 0.00 C ATOM 101 CE LYS A 8 18.318 -48.569 -21.230 1.00 0.00 C ATOM 102 NZ LYS A 8 18.465 -47.085 -21.237 1.00 0.00 N ATOM 0 H LYS A 8 17.647 -53.949 -18.913 1.00 0.00 H new ATOM 0 HA LYS A 8 20.318 -52.892 -19.333 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.002 -51.144 -18.384 1.00 0.00 H new ATOM 0 HB3 LYS A 8 19.683 -50.745 -18.086 1.00 0.00 H new ATOM 0 HG2 LYS A 8 20.031 -51.047 -20.660 1.00 0.00 H new ATOM 0 HG3 LYS A 8 18.283 -51.013 -20.782 1.00 0.00 H new ATOM 0 HD2 LYS A 8 18.751 -48.829 -19.129 1.00 0.00 H new ATOM 0 HD3 LYS A 8 20.175 -48.795 -20.149 1.00 0.00 H new ATOM 0 HE2 LYS A 8 18.646 -48.982 -22.184 1.00 0.00 H new ATOM 0 HE3 LYS A 8 17.269 -48.841 -21.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 17.900 -46.684 -22.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 18.132 -46.699 -20.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 19.466 -46.836 -21.373 1.00 0.00 H new HETATM 116 N NH2 A 9 20.572 -54.008 -17.071 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.982 -56.762 -17.281 1.00 0.00 O HETATM 121 C1 A2G A 10 6.211 -56.588 -18.448 1.00 0.00 C HETATM 122 C2 A2G A 10 5.905 -57.969 -19.031 1.00 0.00 C HETATM 123 N2 A2G A 10 5.113 -57.836 -20.247 1.00 0.00 N HETATM 124 C3 A2G A 10 5.143 -58.794 -17.992 1.00 0.00 C HETATM 125 O3 A2G A 10 4.968 -60.118 -18.475 1.00 0.00 O HETATM 126 C4 A2G A 10 5.936 -58.828 -16.686 1.00 0.00 C HETATM 127 O4 A2G A 10 7.144 -59.549 -16.883 1.00 0.00 O HETATM 128 C5 A2G A 10 6.261 -57.398 -16.248 1.00 0.00 C HETATM 129 C6 A2G A 10 7.130 -57.428 -14.990 1.00 0.00 C HETATM 130 O6 A2G A 10 6.985 -58.684 -14.343 1.00 0.00 O HETATM 131 C7 A2G A 10 5.598 -58.207 -21.428 1.00 0.00 C HETATM 132 O7 A2G A 10 6.727 -58.677 -21.571 1.00 0.00 O HETATM 133 C8 A2G A 10 4.678 -58.008 -22.627 1.00 0.00 C HETATM 0 HO4 A2G A 10 7.559 -59.735 -16.015 1.00 0.00 H new HETATM 0 HO3 A2G A 10 5.673 -60.694 -18.113 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.170 -57.451 -20.191 1.00 0.00 H new HETATM 0 H8B A2G A 10 3.764 -58.584 -22.484 1.00 0.00 H new HETATM 0 H8A A2G A 10 4.429 -56.951 -22.723 1.00 0.00 H new HETATM 0 H8 A2G A 10 5.182 -58.346 -23.532 1.00 0.00 H new HETATM 0 H6 A2G A 10 6.839 -56.623 -14.315 1.00 0.00 H new HETATM 0 H5 A2G A 10 5.336 -56.861 -16.039 1.00 0.00 H new HETATM 0 H4 A2G A 10 5.342 -59.318 -15.914 1.00 0.00 H new HETATM 0 H3 A2G A 10 4.168 -58.341 -17.812 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.838 -58.473 -19.281 1.00 0.00 H new HETATM 0 H15 A2G A 10 7.543 -58.704 -13.538 1.00 0.00 H new HETATM 0 H14 A2G A 10 8.175 -57.261 -15.253 1.00 0.00 H new HETATM 148 O A2G A 11 7.759 -50.042 -22.858 1.00 0.00 O HETATM 149 C1 A2G A 11 8.459 -50.800 -21.900 1.00 0.00 C HETATM 150 C2 A2G A 11 8.783 -49.891 -20.712 1.00 0.00 C HETATM 151 N2 A2G A 11 9.516 -50.634 -19.695 1.00 0.00 N HETATM 152 C3 A2G A 11 7.477 -49.347 -20.128 1.00 0.00 C HETATM 153 O3 A2G A 11 7.771 -48.402 -19.110 1.00 0.00 O HETATM 154 C4 A2G A 11 6.667 -48.668 -21.235 1.00 0.00 C HETATM 155 O4 A2G A 11 7.356 -47.511 -21.683 1.00 0.00 O HETATM 156 C5 A2G A 11 6.486 -49.640 -22.403 1.00 0.00 C HETATM 157 C6 A2G A 11 5.753 -48.938 -23.549 1.00 0.00 C HETATM 158 O6 A2G A 11 6.675 -48.151 -24.288 1.00 0.00 O HETATM 159 C7 A2G A 11 10.755 -50.295 -19.355 1.00 0.00 C HETATM 160 O7 A2G A 11 11.355 -49.349 -19.867 1.00 0.00 O HETATM 161 C8 A2G A 11 11.403 -51.124 -18.252 1.00 0.00 C HETATM 0 HO4 A2G A 11 7.321 -47.468 -22.661 1.00 0.00 H new HETATM 0 HO3 A2G A 11 7.866 -47.512 -19.508 1.00 0.00 H new HETATM 0 HN2 A2G A 11 9.070 -51.428 -19.236 1.00 0.00 H new HETATM 0 H8B A2G A 11 10.810 -51.044 -17.341 1.00 0.00 H new HETATM 0 H8A A2G A 11 11.453 -52.168 -18.563 1.00 0.00 H new HETATM 0 H8 A2G A 11 12.411 -50.754 -18.063 1.00 0.00 H new HETATM 0 H6 A2G A 11 4.956 -48.308 -23.154 1.00 0.00 H new HETATM 0 H5 A2G A 11 5.907 -50.503 -22.074 1.00 0.00 H new HETATM 0 H4 A2G A 11 5.690 -48.381 -20.847 1.00 0.00 H new HETATM 0 H3 A2G A 11 6.898 -50.168 -19.705 1.00 0.00 H new HETATM 0 H2 A2G A 11 9.406 -49.062 -21.048 1.00 0.00 H new HETATM 0 H15 A2G A 11 7.581 -48.501 -24.158 1.00 0.00 H new HETATM 0 H14 A2G A 11 5.284 -49.675 -24.200 1.00 0.00 H new