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=-0.00963 USER MOD Single : A 8 LYS NZ :NH3+ 158:sc= -0.0165 (180deg=-0.254) USER MOD Single : A 10 A2G O3 : rot 84:sc= 0.0554 USER MOD Single : A 10 A2G O4 : rot 86:sc= 0.0547 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0394 USER MOD Single : A 11 A2G O3 : rot 90:sc= 0.0549 USER MOD Single : A 11 A2G O4 : rot 138:sc= 0.828 USER MOD Single : A 11 A2G O6 : rot 31:sc= 1.06 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.319 -54.579 -18.729 1.00 0.00 C HETATM 2 O ACE A 1 0.786 -54.247 -18.300 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.594 -54.206 -17.980 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.228 -53.594 -18.622 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.130 -55.113 -17.699 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.337 -53.644 -17.082 1.00 0.00 H new ATOM 7 N PRO A 2 -0.458 -55.259 -19.833 1.00 0.00 N ATOM 8 CA PRO A 2 0.694 -55.694 -20.668 1.00 0.00 C ATOM 9 C PRO A 2 1.719 -54.578 -20.855 1.00 0.00 C ATOM 10 O PRO A 2 1.462 -53.596 -21.550 1.00 0.00 O ATOM 11 CB PRO A 2 0.066 -56.088 -22.015 1.00 0.00 C ATOM 12 CG PRO A 2 -1.413 -55.857 -21.893 1.00 0.00 C ATOM 13 CD PRO A 2 -1.731 -55.689 -20.409 1.00 0.00 C ATOM 0 HA PRO A 2 1.240 -56.513 -20.201 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.484 -55.491 -22.825 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.276 -57.132 -22.248 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.710 -54.969 -22.451 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.968 -56.697 -22.311 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.515 -54.949 -20.248 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.078 -56.622 -19.965 1.00 0.00 H new ATOM 21 N THR A 3 2.879 -54.737 -20.227 1.00 0.00 N ATOM 22 CA THR A 3 3.936 -53.737 -20.331 1.00 0.00 C ATOM 23 C THR A 3 4.944 -54.131 -21.405 1.00 0.00 C ATOM 24 O THR A 3 4.669 -54.991 -22.242 1.00 0.00 O ATOM 25 CB THR A 3 4.651 -53.591 -18.986 1.00 0.00 C ATOM 26 OG1 THR A 3 4.983 -54.877 -18.509 1.00 0.00 O ATOM 27 CG2 THR A 3 3.722 -52.914 -17.976 1.00 0.00 C ATOM 0 H THR A 3 3.111 -55.542 -19.645 1.00 0.00 H new ATOM 0 HA THR A 3 3.483 -52.785 -20.607 1.00 0.00 H new ATOM 0 HB THR A 3 5.549 -52.987 -19.113 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.236 -52.812 -17.020 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.442 -51.927 -18.344 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.825 -53.520 -17.843 1.00 0.00 H new ATOM 34 N THR A 4 6.112 -53.497 -21.375 1.00 0.00 N ATOM 35 CA THR A 4 7.152 -53.785 -22.355 1.00 0.00 C ATOM 36 C THR A 4 8.209 -54.709 -21.760 1.00 0.00 C ATOM 37 O THR A 4 8.004 -55.300 -20.699 1.00 0.00 O ATOM 38 CB THR A 4 7.811 -52.484 -22.817 1.00 0.00 C ATOM 39 OG1 THR A 4 7.681 -51.525 -21.790 1.00 0.00 O ATOM 40 CG2 THR A 4 7.107 -51.963 -24.071 1.00 0.00 C ATOM 0 H THR A 4 6.361 -52.785 -20.688 1.00 0.00 H new ATOM 0 HA THR A 4 6.691 -54.281 -23.209 1.00 0.00 H new ATOM 0 HB THR A 4 8.862 -52.666 -23.041 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.580 -51.036 -24.396 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.181 -52.706 -24.865 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.057 -51.775 -23.847 1.00 0.00 H new ATOM 47 N THR A 5 9.340 -54.828 -22.448 1.00 0.00 N ATOM 48 CA THR A 5 10.422 -55.684 -21.976 1.00 0.00 C ATOM 49 C THR A 5 11.273 -54.951 -20.943 1.00 0.00 C ATOM 50 O THR A 5 11.099 -53.754 -20.715 1.00 0.00 O ATOM 51 CB THR A 5 11.302 -56.111 -23.154 1.00 0.00 C ATOM 52 OG1 THR A 5 12.509 -55.361 -23.137 1.00 0.00 O ATOM 53 CG2 THR A 5 10.559 -55.857 -24.467 1.00 0.00 C ATOM 0 H THR A 5 9.530 -54.347 -23.327 1.00 0.00 H new ATOM 0 HA THR A 5 9.985 -56.567 -21.510 1.00 0.00 H new ATOM 0 HB THR A 5 11.532 -57.173 -23.070 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.074 -55.634 -23.889 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.186 -56.161 -25.305 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.634 -56.433 -24.479 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.327 -54.796 -24.554 1.00 0.00 H new ATOM 61 N PRO A 6 12.184 -55.650 -20.322 1.00 0.00 N ATOM 62 CA PRO A 6 13.094 -55.068 -19.299 1.00 0.00 C ATOM 63 C PRO A 6 14.195 -54.220 -19.930 1.00 0.00 C ATOM 64 O PRO A 6 14.360 -54.206 -21.149 1.00 0.00 O ATOM 65 CB PRO A 6 13.690 -56.288 -18.578 1.00 0.00 C ATOM 66 CG PRO A 6 13.094 -57.509 -19.216 1.00 0.00 C ATOM 67 CD PRO A 6 12.446 -57.073 -20.528 1.00 0.00 C ATOM 0 HA PRO A 6 12.563 -54.396 -18.624 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.776 -56.297 -18.668 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.459 -56.258 -17.513 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.863 -58.260 -19.399 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.355 -57.964 -18.556 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.108 -57.240 -21.378 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.528 -57.626 -20.725 1.00 0.00 H new ATOM 75 N LEU A 7 14.946 -53.515 -19.089 1.00 0.00 N ATOM 76 CA LEU A 7 16.028 -52.668 -19.575 1.00 0.00 C ATOM 77 C LEU A 7 17.216 -53.517 -20.017 1.00 0.00 C ATOM 78 O LEU A 7 17.272 -54.714 -19.739 1.00 0.00 O ATOM 79 CB LEU A 7 16.471 -51.703 -18.474 1.00 0.00 C ATOM 80 CG LEU A 7 15.563 -50.471 -18.479 1.00 0.00 C ATOM 81 CD1 LEU A 7 14.112 -50.905 -18.266 1.00 0.00 C ATOM 82 CD2 LEU A 7 15.982 -49.526 -17.350 1.00 0.00 C ATOM 0 H LEU A 7 14.826 -53.513 -18.076 1.00 0.00 H new ATOM 0 HA LEU A 7 15.663 -52.100 -20.431 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.426 -52.197 -17.503 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.507 -51.405 -18.633 1.00 0.00 H new ATOM 0 HG LEU A 7 15.652 -49.958 -19.437 1.00 0.00 H new ATOM 0 HD11 LEU A 7 13.465 -50.027 -18.270 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.813 -51.580 -19.068 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.022 -51.418 -17.308 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.336 -48.648 -17.352 1.00 0.00 H new ATOM 0 HD22 LEU A 7 15.892 -50.040 -16.393 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.016 -49.216 -17.500 1.00 0.00 H new ATOM 94 N LYS A 8 18.163 -52.887 -20.706 1.00 0.00 N ATOM 95 CA LYS A 8 19.345 -53.595 -21.182 1.00 0.00 C ATOM 96 C LYS A 8 20.398 -53.681 -20.082 1.00 0.00 C ATOM 97 O LYS A 8 20.626 -52.708 -19.363 1.00 0.00 O ATOM 98 CB LYS A 8 19.932 -52.875 -22.398 1.00 0.00 C ATOM 99 CG LYS A 8 20.469 -53.905 -23.392 1.00 0.00 C ATOM 100 CD LYS A 8 21.537 -54.763 -22.713 1.00 0.00 C ATOM 101 CE LYS A 8 22.491 -55.324 -23.770 1.00 0.00 C ATOM 102 NZ LYS A 8 23.397 -54.241 -24.246 1.00 0.00 N ATOM 0 H LYS A 8 18.135 -51.896 -20.945 1.00 0.00 H new ATOM 0 HA LYS A 8 19.050 -54.605 -21.466 1.00 0.00 H new ATOM 0 HB2 LYS A 8 19.168 -52.260 -22.873 1.00 0.00 H new ATOM 0 HB3 LYS A 8 20.732 -52.204 -22.085 1.00 0.00 H new ATOM 0 HG2 LYS A 8 19.656 -54.536 -23.753 1.00 0.00 H new ATOM 0 HG3 LYS A 8 20.891 -53.401 -24.261 1.00 0.00 H new ATOM 0 HD2 LYS A 8 22.091 -54.166 -21.988 1.00 0.00 H new ATOM 0 HD3 LYS A 8 21.068 -55.578 -22.163 1.00 0.00 H new ATOM 0 HE2 LYS A 8 23.075 -56.143 -23.350 1.00 0.00 H new ATOM 0 HE3 LYS A 8 21.924 -55.733 -24.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 24.255 -54.662 -24.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 22.910 -53.673 -24.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 23.660 -53.631 -23.445 1.00 0.00 H new HETATM 116 N NH2 A 9 21.057 -54.794 -19.906 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.576 -54.316 -16.900 1.00 0.00 O HETATM 121 C1 A2G A 10 6.334 -54.976 -18.121 1.00 0.00 C HETATM 122 C2 A2G A 10 6.672 -56.457 -17.939 1.00 0.00 C HETATM 123 N2 A2G A 10 6.443 -57.181 -19.184 1.00 0.00 N HETATM 124 C3 A2G A 10 5.799 -57.037 -16.824 1.00 0.00 C HETATM 125 O3 A2G A 10 6.195 -58.375 -16.561 1.00 0.00 O HETATM 126 C4 A2G A 10 5.966 -56.197 -15.557 1.00 0.00 C HETATM 127 O4 A2G A 10 7.292 -56.335 -15.068 1.00 0.00 O HETATM 128 C5 A2G A 10 5.693 -54.726 -15.880 1.00 0.00 C HETATM 129 C6 A2G A 10 5.943 -53.869 -14.638 1.00 0.00 C HETATM 130 O6 A2G A 10 5.776 -54.664 -13.473 1.00 0.00 O HETATM 131 C7 A2G A 10 7.449 -57.737 -19.850 1.00 0.00 C HETATM 132 O7 A2G A 10 8.618 -57.680 -19.469 1.00 0.00 O HETATM 133 C8 A2G A 10 7.093 -58.396 -21.179 1.00 0.00 C HETATM 0 HO4 A2G A 10 7.874 -55.685 -15.513 1.00 0.00 H new HETATM 0 HO3 A2G A 10 6.952 -58.376 -15.938 1.00 0.00 H new HETATM 0 HN2 A2G A 10 5.494 -57.262 -19.550 1.00 0.00 H new HETATM 0 H8B A2G A 10 6.369 -59.193 -21.008 1.00 0.00 H new HETATM 0 H8A A2G A 10 6.663 -57.653 -21.850 1.00 0.00 H new HETATM 0 H8 A2G A 10 7.993 -58.814 -21.630 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.251 -53.027 -14.619 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.658 -54.608 -16.200 1.00 0.00 H new HETATM 0 H4 A2G A 10 5.262 -56.540 -14.799 1.00 0.00 H new HETATM 0 H3 A2G A 10 4.754 -57.022 -17.135 1.00 0.00 H new HETATM 0 H2 A2G A 10 7.723 -56.560 -17.669 1.00 0.00 H new HETATM 0 H15 A2G A 10 5.938 -54.116 -12.677 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.950 -53.454 -14.666 1.00 0.00 H new HETATM 148 O A2G A 11 8.522 -49.606 -22.820 1.00 0.00 O HETATM 149 C1 A2G A 11 8.719 -50.570 -21.810 1.00 0.00 C HETATM 150 C2 A2G A 11 8.732 -49.852 -20.459 1.00 0.00 C HETATM 151 N2 A2G A 11 8.940 -50.812 -19.382 1.00 0.00 N HETATM 152 C3 A2G A 11 7.401 -49.123 -20.265 1.00 0.00 C HETATM 153 O3 A2G A 11 7.454 -48.349 -19.075 1.00 0.00 O HETATM 154 C4 A2G A 11 7.144 -48.203 -21.461 1.00 0.00 C HETATM 155 O4 A2G A 11 8.112 -47.163 -21.474 1.00 0.00 O HETATM 156 C5 A2G A 11 7.246 -49.010 -22.756 1.00 0.00 C HETATM 157 C6 A2G A 11 7.077 -48.079 -23.958 1.00 0.00 C HETATM 158 O6 A2G A 11 8.278 -47.349 -24.164 1.00 0.00 O HETATM 159 C7 A2G A 11 9.959 -50.689 -18.538 1.00 0.00 C HETATM 160 O7 A2G A 11 10.780 -49.774 -18.608 1.00 0.00 O HETATM 161 C8 A2G A 11 10.049 -51.736 -17.433 1.00 0.00 C HETATM 0 HO4 A2G A 11 8.416 -47.010 -22.393 1.00 0.00 H new HETATM 0 HO3 A2G A 11 7.785 -47.451 -19.284 1.00 0.00 H new HETATM 0 HN2 A2G A 11 8.292 -51.592 -19.274 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.147 -51.699 -16.822 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.145 -52.727 -17.877 1.00 0.00 H new HETATM 0 H8 A2G A 11 10.919 -51.532 -16.809 1.00 0.00 H new HETATM 0 H6 A2G A 11 6.247 -47.394 -23.787 1.00 0.00 H new HETATM 0 H5 A2G A 11 6.468 -49.773 -22.773 1.00 0.00 H new HETATM 0 H4 A2G A 11 6.147 -47.771 -21.380 1.00 0.00 H new HETATM 0 H3 A2G A 11 6.595 -49.853 -20.188 1.00 0.00 H new HETATM 0 H2 A2G A 11 9.548 -49.130 -20.440 1.00 0.00 H new HETATM 0 H15 A2G A 11 9.043 -47.892 -23.882 1.00 0.00 H new HETATM 0 H14 A2G A 11 6.834 -48.658 -24.849 1.00 0.00 H new