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=-0.00797 USER MOD Single : A 8 LYS NZ :NH3+ -171:sc= -0.132 (180deg=-0.436) USER MOD Single : A 10 A2G O3 : rot 92:sc= 0.0698 USER MOD Single : A 10 A2G O4 : rot 92:sc= 0.0816 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0663 USER MOD Single : A 11 A2G O3 : rot 86:sc= 0.0677 USER MOD Single : A 11 A2G O4 : rot -175:sc= 0.805 USER MOD Single : A 11 A2G O6 : rot 38:sc= 0.944 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.460 -53.404 -18.960 1.00 0.00 C HETATM 2 O ACE A 1 0.558 -53.615 -18.300 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.702 -52.802 -18.311 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.948 -51.860 -18.801 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.538 -53.494 -18.414 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.509 -52.621 -17.254 1.00 0.00 H new ATOM 7 N PRO A 2 -0.532 -53.683 -20.232 1.00 0.00 N ATOM 8 CA PRO A 2 0.597 -54.274 -20.998 1.00 0.00 C ATOM 9 C PRO A 2 1.925 -53.594 -20.675 1.00 0.00 C ATOM 10 O PRO A 2 2.153 -52.445 -21.053 1.00 0.00 O ATOM 11 CB PRO A 2 0.218 -54.056 -22.472 1.00 0.00 C ATOM 12 CG PRO A 2 -1.106 -53.350 -22.484 1.00 0.00 C ATOM 13 CD PRO A 2 -1.700 -53.463 -21.082 1.00 0.00 C ATOM 0 HA PRO A 2 0.742 -55.326 -20.750 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.977 -53.462 -22.982 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.152 -55.008 -22.998 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.980 -52.304 -22.764 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.773 -53.799 -23.220 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.237 -52.557 -20.800 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.408 -54.288 -21.012 1.00 0.00 H new ATOM 21 N THR A 3 2.796 -54.311 -19.973 1.00 0.00 N ATOM 22 CA THR A 3 4.098 -53.767 -19.605 1.00 0.00 C ATOM 23 C THR A 3 5.168 -54.215 -20.596 1.00 0.00 C ATOM 24 O THR A 3 4.864 -54.855 -21.604 1.00 0.00 O ATOM 25 CB THR A 3 4.479 -54.229 -18.197 1.00 0.00 C ATOM 26 OG1 THR A 3 4.555 -55.638 -18.190 1.00 0.00 O ATOM 27 CG2 THR A 3 3.406 -53.789 -17.199 1.00 0.00 C ATOM 0 H THR A 3 2.626 -55.263 -19.649 1.00 0.00 H new ATOM 0 HA THR A 3 4.033 -52.679 -19.626 1.00 0.00 H new ATOM 0 HB THR A 3 5.437 -53.792 -17.916 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.682 -54.121 -16.198 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.322 -52.702 -17.211 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.449 -54.230 -17.476 1.00 0.00 H new ATOM 34 N THR A 4 6.418 -53.877 -20.303 1.00 0.00 N ATOM 35 CA THR A 4 7.525 -54.252 -21.176 1.00 0.00 C ATOM 36 C THR A 4 8.708 -54.754 -20.355 1.00 0.00 C ATOM 37 O THR A 4 8.728 -54.621 -19.132 1.00 0.00 O ATOM 38 CB THR A 4 7.959 -53.049 -22.017 1.00 0.00 C ATOM 39 OG1 THR A 4 8.187 -51.956 -21.155 1.00 0.00 O ATOM 40 CG2 THR A 4 6.849 -52.677 -23.001 1.00 0.00 C ATOM 0 H THR A 4 6.690 -53.348 -19.474 1.00 0.00 H new ATOM 0 HA THR A 4 7.188 -55.052 -21.835 1.00 0.00 H new ATOM 0 HB THR A 4 8.865 -53.297 -22.570 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.163 -51.820 -23.597 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.648 -53.522 -23.659 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.944 -52.423 -22.449 1.00 0.00 H new ATOM 47 N THR A 5 9.693 -55.331 -21.036 1.00 0.00 N ATOM 48 CA THR A 5 10.873 -55.854 -20.359 1.00 0.00 C ATOM 49 C THR A 5 11.870 -54.733 -20.081 1.00 0.00 C ATOM 50 O THR A 5 11.697 -53.604 -20.538 1.00 0.00 O ATOM 51 CB THR A 5 11.539 -56.929 -21.222 1.00 0.00 C ATOM 52 OG1 THR A 5 12.700 -56.387 -21.838 1.00 0.00 O ATOM 53 CG2 THR A 5 10.560 -57.399 -22.298 1.00 0.00 C ATOM 0 H THR A 5 9.698 -55.448 -22.049 1.00 0.00 H new ATOM 0 HA THR A 5 10.561 -56.292 -19.411 1.00 0.00 H new ATOM 0 HB THR A 5 11.821 -57.776 -20.596 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.129 -57.074 -22.390 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.034 -58.164 -22.912 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.670 -57.814 -21.824 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.276 -56.554 -22.926 1.00 0.00 H new ATOM 61 N PRO A 6 12.904 -55.030 -19.341 1.00 0.00 N ATOM 62 CA PRO A 6 13.962 -54.043 -18.993 1.00 0.00 C ATOM 63 C PRO A 6 14.899 -53.771 -20.167 1.00 0.00 C ATOM 64 O PRO A 6 15.668 -54.642 -20.575 1.00 0.00 O ATOM 65 CB PRO A 6 14.724 -54.694 -17.827 1.00 0.00 C ATOM 66 CG PRO A 6 14.069 -56.016 -17.558 1.00 0.00 C ATOM 67 CD PRO A 6 13.178 -56.340 -18.755 1.00 0.00 C ATOM 0 HA PRO A 6 13.537 -53.074 -18.732 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.775 -54.829 -18.081 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.689 -54.059 -16.942 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.819 -56.794 -17.417 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.480 -55.972 -16.642 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.681 -56.999 -19.463 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.261 -56.842 -18.448 1.00 0.00 H new ATOM 75 N LEU A 7 14.828 -52.559 -20.706 1.00 0.00 N ATOM 76 CA LEU A 7 15.674 -52.183 -21.832 1.00 0.00 C ATOM 77 C LEU A 7 17.112 -51.960 -21.372 1.00 0.00 C ATOM 78 O LEU A 7 17.365 -51.719 -20.192 1.00 0.00 O ATOM 79 CB LEU A 7 15.141 -50.905 -22.483 1.00 0.00 C ATOM 80 CG LEU A 7 14.130 -51.269 -23.570 1.00 0.00 C ATOM 81 CD1 LEU A 7 13.159 -50.105 -23.777 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.870 -51.554 -24.879 1.00 0.00 C ATOM 0 H LEU A 7 14.198 -51.825 -20.384 1.00 0.00 H new ATOM 0 HA LEU A 7 15.659 -52.995 -22.559 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.670 -50.271 -21.732 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.963 -50.333 -22.913 1.00 0.00 H new ATOM 0 HG LEU A 7 13.574 -52.155 -23.265 1.00 0.00 H new ATOM 0 HD11 LEU A 7 12.439 -50.366 -24.552 1.00 0.00 H new ATOM 0 HD12 LEU A 7 12.631 -49.901 -22.845 1.00 0.00 H new ATOM 0 HD13 LEU A 7 13.714 -49.218 -24.081 1.00 0.00 H new ATOM 0 HD21 LEU A 7 14.150 -51.814 -25.655 1.00 0.00 H new ATOM 0 HD22 LEU A 7 15.427 -50.667 -25.183 1.00 0.00 H new ATOM 0 HD23 LEU A 7 15.561 -52.384 -24.733 1.00 0.00 H new ATOM 94 N LYS A 8 18.047 -52.043 -22.312 1.00 0.00 N ATOM 95 CA LYS A 8 19.457 -51.848 -21.991 1.00 0.00 C ATOM 96 C LYS A 8 20.233 -51.409 -23.229 1.00 0.00 C ATOM 97 O LYS A 8 20.775 -50.304 -23.262 1.00 0.00 O ATOM 98 CB LYS A 8 20.053 -53.149 -21.447 1.00 0.00 C ATOM 99 CG LYS A 8 19.461 -53.445 -20.069 1.00 0.00 C ATOM 100 CD LYS A 8 20.314 -54.501 -19.363 1.00 0.00 C ATOM 101 CE LYS A 8 19.401 -55.498 -18.645 1.00 0.00 C ATOM 102 NZ LYS A 8 18.502 -54.763 -17.711 1.00 0.00 N ATOM 0 H LYS A 8 17.857 -52.242 -23.294 1.00 0.00 H new ATOM 0 HA LYS A 8 19.534 -51.068 -21.233 1.00 0.00 H new ATOM 0 HB2 LYS A 8 19.841 -53.972 -22.130 1.00 0.00 H new ATOM 0 HB3 LYS A 8 21.137 -53.063 -21.378 1.00 0.00 H new ATOM 0 HG2 LYS A 8 19.426 -52.533 -19.473 1.00 0.00 H new ATOM 0 HG3 LYS A 8 18.435 -53.799 -20.171 1.00 0.00 H new ATOM 0 HD2 LYS A 8 20.940 -55.022 -20.087 1.00 0.00 H new ATOM 0 HD3 LYS A 8 20.984 -54.024 -18.647 1.00 0.00 H new ATOM 0 HE2 LYS A 8 18.811 -56.056 -19.372 1.00 0.00 H new ATOM 0 HE3 LYS A 8 19.999 -56.225 -18.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 17.990 -55.444 -17.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 19.068 -54.132 -17.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 17.819 -54.200 -18.257 1.00 0.00 H new HETATM 116 N NH2 A 9 20.319 -52.214 -24.253 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.280 -55.945 -16.649 1.00 0.00 O HETATM 121 C1 A2G A 10 5.870 -56.107 -17.988 1.00 0.00 C HETATM 122 C2 A2G A 10 5.902 -57.600 -18.318 1.00 0.00 C HETATM 123 N2 A2G A 10 5.494 -57.816 -19.702 1.00 0.00 N HETATM 124 C3 A2G A 10 4.963 -58.347 -17.369 1.00 0.00 C HETATM 125 O3 A2G A 10 5.095 -59.745 -17.579 1.00 0.00 O HETATM 126 C4 A2G A 10 5.325 -58.014 -15.919 1.00 0.00 C HETATM 127 O4 A2G A 10 6.601 -58.559 -15.615 1.00 0.00 O HETATM 128 C5 A2G A 10 5.363 -56.495 -15.731 1.00 0.00 C HETATM 129 C6 A2G A 10 5.830 -56.163 -14.312 1.00 0.00 C HETATM 130 O6 A2G A 10 5.355 -57.154 -13.414 1.00 0.00 O HETATM 131 C7 A2G A 10 6.273 -58.475 -20.554 1.00 0.00 C HETATM 132 O7 A2G A 10 7.369 -58.937 -20.238 1.00 0.00 O HETATM 133 C8 A2G A 10 5.739 -58.629 -21.973 1.00 0.00 C HETATM 0 HO4 A2G A 10 7.294 -57.888 -15.791 1.00 0.00 H new HETATM 0 HO3 A2G A 10 5.775 -60.104 -16.971 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.595 -57.455 -20.021 1.00 0.00 H new HETATM 0 H8B A2G A 10 4.794 -59.171 -21.949 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.581 -57.644 -22.411 1.00 0.00 H new HETATM 0 H8 A2G A 10 6.460 -59.182 -22.575 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.460 -55.181 -14.016 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.367 -56.083 -15.895 1.00 0.00 H new HETATM 0 H4 A2G A 10 4.575 -58.441 -15.253 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.935 -58.043 -17.564 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.917 -57.977 -18.193 1.00 0.00 H new HETATM 0 H15 A2G A 10 5.655 -56.943 -12.505 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.918 -56.117 -14.277 1.00 0.00 H new HETATM 148 O A2G A 11 9.399 -50.565 -22.584 1.00 0.00 O HETATM 149 C1 A2G A 11 9.426 -51.326 -21.398 1.00 0.00 C HETATM 150 C2 A2G A 11 9.721 -50.384 -20.230 1.00 0.00 C HETATM 151 N2 A2G A 11 9.764 -51.132 -18.979 1.00 0.00 N HETATM 152 C3 A2G A 11 8.632 -49.311 -20.164 1.00 0.00 C HETATM 153 O3 A2G A 11 8.967 -48.358 -19.166 1.00 0.00 O HETATM 154 C4 A2G A 11 8.523 -48.611 -21.521 1.00 0.00 C HETATM 155 O4 A2G A 11 9.715 -47.883 -21.774 1.00 0.00 O HETATM 156 C5 A2G A 11 8.320 -49.657 -22.619 1.00 0.00 C HETATM 157 C6 A2G A 11 8.298 -48.972 -23.986 1.00 0.00 C HETATM 158 O6 A2G A 11 9.306 -47.973 -24.031 1.00 0.00 O HETATM 159 C7 A2G A 11 10.855 -51.139 -18.219 1.00 0.00 C HETATM 160 O7 A2G A 11 11.880 -50.525 -18.515 1.00 0.00 O HETATM 161 C8 A2G A 11 10.768 -51.940 -16.925 1.00 0.00 C HETATM 0 HO4 A2G A 11 9.614 -47.366 -22.601 1.00 0.00 H new HETATM 0 HO3 A2G A 11 9.548 -47.670 -19.553 1.00 0.00 H new HETATM 0 HN2 A2G A 11 8.943 -51.659 -18.682 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.970 -51.538 -16.301 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.556 -52.984 -17.157 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.715 -51.872 -16.390 1.00 0.00 H new HETATM 0 H6 A2G A 11 7.320 -48.525 -24.165 1.00 0.00 H new HETATM 0 H5 A2G A 11 7.376 -50.178 -22.457 1.00 0.00 H new HETATM 0 H4 A2G A 11 7.675 -47.927 -21.511 1.00 0.00 H new HETATM 0 H3 A2G A 11 7.678 -49.776 -19.917 1.00 0.00 H new HETATM 0 H2 A2G A 11 10.691 -49.910 -20.382 1.00 0.00 H new HETATM 0 H15 A2G A 11 10.100 -48.287 -23.550 1.00 0.00 H new HETATM 0 H14 A2G A 11 8.463 -49.706 -24.775 1.00 0.00 H new