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 180:sc= 0.117 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 90:sc= 0.0538 USER MOD Single : A 10 A2G O4 : rot -163:sc= 0.343 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.233 USER MOD Single : A 11 A2G O3 : rot 92:sc= 0.0581 USER MOD Single : A 11 A2G O4 : rot 128:sc= 1.15 USER MOD Single : A 11 A2G O6 : rot 127:sc= -0.0764! USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.224 -52.793 -19.271 1.00 0.00 C HETATM 2 O ACE A 1 0.333 -53.714 -18.676 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.308 -51.963 -18.589 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.000 -50.918 -18.557 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.239 -52.050 -19.149 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.460 -52.328 -17.573 1.00 0.00 H new ATOM 7 N PRO A 2 0.076 -52.479 -20.502 1.00 0.00 N ATOM 8 CA PRO A 2 1.111 -53.198 -21.292 1.00 0.00 C ATOM 9 C PRO A 2 2.526 -52.814 -20.865 1.00 0.00 C ATOM 10 O PRO A 2 3.011 -51.732 -21.192 1.00 0.00 O ATOM 11 CB PRO A 2 0.846 -52.775 -22.746 1.00 0.00 C ATOM 12 CG PRO A 2 -0.326 -51.838 -22.724 1.00 0.00 C ATOM 13 CD PRO A 2 -0.540 -51.403 -21.277 1.00 0.00 C ATOM 0 HA PRO A 2 1.049 -54.277 -21.148 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.723 -52.286 -23.171 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.633 -53.645 -23.368 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.137 -50.973 -23.360 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.218 -52.330 -23.112 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.069 -50.441 -21.073 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.599 -51.295 -21.043 1.00 0.00 H new ATOM 21 N THR A 3 3.180 -53.709 -20.132 1.00 0.00 N ATOM 22 CA THR A 3 4.538 -53.454 -19.666 1.00 0.00 C ATOM 23 C THR A 3 5.556 -54.087 -20.608 1.00 0.00 C ATOM 24 O THR A 3 5.231 -55.000 -21.366 1.00 0.00 O ATOM 25 CB THR A 3 4.721 -54.021 -18.256 1.00 0.00 C ATOM 26 OG1 THR A 3 4.605 -55.426 -18.317 1.00 0.00 O ATOM 27 CG2 THR A 3 3.632 -53.476 -17.331 1.00 0.00 C ATOM 0 H THR A 3 2.795 -54.611 -19.850 1.00 0.00 H new ATOM 0 HA THR A 3 4.700 -52.376 -19.648 1.00 0.00 H new ATOM 0 HB THR A 3 5.699 -53.733 -17.871 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.768 -53.883 -16.329 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.698 -52.389 -17.293 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.653 -53.767 -17.711 1.00 0.00 H new ATOM 34 N THR A 4 6.790 -53.596 -20.554 1.00 0.00 N ATOM 35 CA THR A 4 7.848 -54.122 -21.408 1.00 0.00 C ATOM 36 C THR A 4 8.779 -55.031 -20.611 1.00 0.00 C ATOM 37 O THR A 4 8.764 -55.024 -19.380 1.00 0.00 O ATOM 38 CB THR A 4 8.653 -52.970 -22.013 1.00 0.00 C ATOM 39 OG1 THR A 4 9.104 -52.137 -20.967 1.00 0.00 O ATOM 40 CG2 THR A 4 7.763 -52.149 -22.947 1.00 0.00 C ATOM 0 H THR A 4 7.080 -52.841 -19.933 1.00 0.00 H new ATOM 0 HA THR A 4 7.388 -54.703 -22.207 1.00 0.00 H new ATOM 0 HB THR A 4 9.496 -53.370 -22.575 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.342 -51.330 -23.375 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.390 -52.787 -23.748 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.922 -51.744 -22.385 1.00 0.00 H new ATOM 47 N THR A 5 9.586 -55.812 -21.321 1.00 0.00 N ATOM 48 CA THR A 5 10.516 -56.726 -20.667 1.00 0.00 C ATOM 49 C THR A 5 11.785 -55.990 -20.248 1.00 0.00 C ATOM 50 O THR A 5 12.147 -54.970 -20.834 1.00 0.00 O ATOM 51 CB THR A 5 10.878 -57.871 -21.617 1.00 0.00 C ATOM 52 OG1 THR A 5 10.804 -57.410 -22.959 1.00 0.00 O ATOM 53 CG2 THR A 5 9.900 -59.029 -21.419 1.00 0.00 C ATOM 0 H THR A 5 9.616 -55.831 -22.340 1.00 0.00 H new ATOM 0 HA THR A 5 10.034 -57.131 -19.777 1.00 0.00 H new ATOM 0 HB THR A 5 11.891 -58.214 -21.405 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.037 -58.141 -23.569 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.159 -59.843 -22.096 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.957 -59.381 -20.389 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.886 -58.689 -21.631 1.00 0.00 H new ATOM 61 N PRO A 6 12.458 -56.492 -19.249 1.00 0.00 N ATOM 62 CA PRO A 6 13.709 -55.880 -18.724 1.00 0.00 C ATOM 63 C PRO A 6 14.653 -55.460 -19.847 1.00 0.00 C ATOM 64 O PRO A 6 15.320 -56.296 -20.456 1.00 0.00 O ATOM 65 CB PRO A 6 14.343 -56.982 -17.861 1.00 0.00 C ATOM 66 CG PRO A 6 13.434 -58.173 -17.932 1.00 0.00 C ATOM 67 CD PRO A 6 12.101 -57.701 -18.509 1.00 0.00 C ATOM 0 HA PRO A 6 13.505 -54.969 -18.161 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.338 -57.234 -18.228 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.459 -56.646 -16.831 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.869 -58.950 -18.560 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.291 -58.606 -16.942 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.657 -58.454 -19.160 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.375 -57.491 -17.723 1.00 0.00 H new ATOM 75 N LEU A 7 14.706 -54.158 -20.115 1.00 0.00 N ATOM 76 CA LEU A 7 15.572 -53.639 -21.166 1.00 0.00 C ATOM 77 C LEU A 7 15.713 -52.125 -21.044 1.00 0.00 C ATOM 78 O LEU A 7 15.638 -51.571 -19.947 1.00 0.00 O ATOM 79 CB LEU A 7 14.997 -53.992 -22.538 1.00 0.00 C ATOM 80 CG LEU A 7 16.139 -54.154 -23.543 1.00 0.00 C ATOM 81 CD1 LEU A 7 16.671 -55.587 -23.484 1.00 0.00 C ATOM 82 CD2 LEU A 7 15.622 -53.861 -24.953 1.00 0.00 C ATOM 0 H LEU A 7 14.163 -53.449 -19.622 1.00 0.00 H new ATOM 0 HA LEU A 7 16.557 -54.094 -21.058 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.419 -54.914 -22.476 1.00 0.00 H new ATOM 0 HB3 LEU A 7 14.314 -53.210 -22.870 1.00 0.00 H new ATOM 0 HG LEU A 7 16.941 -53.458 -23.297 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.485 -55.703 -24.200 1.00 0.00 H new ATOM 0 HD12 LEU A 7 17.039 -55.798 -22.480 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.869 -56.283 -23.730 1.00 0.00 H new ATOM 0 HD21 LEU A 7 16.435 -53.976 -25.670 1.00 0.00 H new ATOM 0 HD22 LEU A 7 14.820 -54.557 -25.199 1.00 0.00 H new ATOM 0 HD23 LEU A 7 15.242 -52.840 -24.996 1.00 0.00 H new ATOM 94 N LYS A 8 15.918 -51.462 -22.177 1.00 0.00 N ATOM 95 CA LYS A 8 16.067 -50.011 -22.186 1.00 0.00 C ATOM 96 C LYS A 8 15.702 -49.442 -23.554 1.00 0.00 C ATOM 97 O LYS A 8 14.524 -49.362 -23.900 1.00 0.00 O ATOM 98 CB LYS A 8 17.508 -49.633 -21.842 1.00 0.00 C ATOM 99 CG LYS A 8 17.786 -49.962 -20.373 1.00 0.00 C ATOM 100 CD LYS A 8 19.062 -49.248 -19.922 1.00 0.00 C ATOM 101 CE LYS A 8 18.703 -47.877 -19.346 1.00 0.00 C ATOM 102 NZ LYS A 8 19.945 -47.073 -19.168 1.00 0.00 N ATOM 0 H LYS A 8 15.984 -51.902 -23.095 1.00 0.00 H new ATOM 0 HA LYS A 8 15.393 -49.591 -21.440 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.201 -50.176 -22.485 1.00 0.00 H new ATOM 0 HB3 LYS A 8 17.670 -48.571 -22.025 1.00 0.00 H new ATOM 0 HG2 LYS A 8 16.944 -49.651 -19.754 1.00 0.00 H new ATOM 0 HG3 LYS A 8 17.895 -51.039 -20.245 1.00 0.00 H new ATOM 0 HD2 LYS A 8 19.580 -49.845 -19.172 1.00 0.00 H new ATOM 0 HD3 LYS A 8 19.744 -49.133 -20.764 1.00 0.00 H new ATOM 0 HE2 LYS A 8 18.014 -47.359 -20.013 1.00 0.00 H new ATOM 0 HE3 LYS A 8 18.193 -47.994 -18.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 19.702 -46.141 -18.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 20.587 -47.566 -18.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 20.414 -46.950 -20.088 1.00 0.00 H new HETATM 116 N NH2 A 9 16.650 -49.043 -24.357 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.302 -55.931 -16.797 1.00 0.00 O HETATM 121 C1 A2G A 10 5.840 -56.079 -18.121 1.00 0.00 C HETATM 122 C2 A2G A 10 5.641 -57.571 -18.395 1.00 0.00 C HETATM 123 N2 A2G A 10 5.167 -57.772 -19.759 1.00 0.00 N HETATM 124 C3 A2G A 10 4.627 -58.133 -17.397 1.00 0.00 C HETATM 125 O3 A2G A 10 4.533 -59.541 -17.559 1.00 0.00 O HETATM 126 C4 A2G A 10 5.082 -57.814 -15.971 1.00 0.00 C HETATM 127 O4 A2G A 10 6.279 -58.523 -15.687 1.00 0.00 O HETATM 128 C5 A2G A 10 5.336 -56.310 -15.842 1.00 0.00 C HETATM 129 C6 A2G A 10 5.877 -55.996 -14.446 1.00 0.00 C HETATM 130 O6 A2G A 10 5.542 -57.055 -13.561 1.00 0.00 O HETATM 131 C7 A2G A 10 5.847 -58.524 -20.618 1.00 0.00 C HETATM 132 O7 A2G A 10 6.900 -59.089 -20.326 1.00 0.00 O HETATM 133 C8 A2G A 10 5.292 -58.594 -22.037 1.00 0.00 C HETATM 0 HO4 A2G A 10 6.426 -58.541 -14.718 1.00 0.00 H new HETATM 0 HO3 A2G A 10 5.182 -59.982 -16.972 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.299 -57.328 -20.059 1.00 0.00 H new HETATM 0 H8B A2G A 10 4.282 -59.004 -22.013 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.267 -57.593 -22.468 1.00 0.00 H new HETATM 0 H8 A2G A 10 5.929 -59.235 -22.646 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.457 -55.058 -14.084 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.405 -55.767 -16.003 1.00 0.00 H new HETATM 0 H4 A2G A 10 4.307 -58.113 -15.266 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.652 -57.680 -17.577 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.592 -58.092 -18.280 1.00 0.00 H new HETATM 0 H15 A2G A 10 5.889 -56.856 -12.667 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.959 -55.867 -14.484 1.00 0.00 H new HETATM 148 O A2G A 11 10.972 -51.247 -22.046 1.00 0.00 O HETATM 149 C1 A2G A 11 10.507 -52.004 -20.951 1.00 0.00 C HETATM 150 C2 A2G A 11 10.905 -51.276 -19.665 1.00 0.00 C HETATM 151 N2 A2G A 11 10.448 -52.028 -18.502 1.00 0.00 N HETATM 152 C3 A2G A 11 10.281 -49.879 -19.666 1.00 0.00 C HETATM 153 O3 A2G A 11 10.748 -49.151 -18.539 1.00 0.00 O HETATM 154 C4 A2G A 11 10.678 -49.144 -20.948 1.00 0.00 C HETATM 155 O4 A2G A 11 12.076 -48.900 -20.941 1.00 0.00 O HETATM 156 C5 A2G A 11 10.317 -50.004 -22.161 1.00 0.00 C HETATM 157 C6 A2G A 11 10.791 -49.314 -23.442 1.00 0.00 C HETATM 158 O6 A2G A 11 12.207 -49.209 -23.426 1.00 0.00 O HETATM 159 C7 A2G A 11 11.295 -52.394 -17.545 1.00 0.00 C HETATM 160 O7 A2G A 11 12.496 -52.128 -17.576 1.00 0.00 O HETATM 161 C8 A2G A 11 10.688 -53.128 -16.354 1.00 0.00 C HETATM 0 HO4 A2G A 11 12.468 -49.222 -21.779 1.00 0.00 H new HETATM 0 HO3 A2G A 11 11.544 -48.637 -18.788 1.00 0.00 H new HETATM 0 HN2 A2G A 11 9.462 -52.277 -18.422 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.948 -52.490 -15.872 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.208 -54.045 -16.697 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.474 -53.375 -15.640 1.00 0.00 H new HETATM 0 H6 A2G A 11 10.343 -48.324 -23.522 1.00 0.00 H new HETATM 0 H5 A2G A 11 9.237 -50.144 -22.201 1.00 0.00 H new HETATM 0 H4 A2G A 11 10.144 -48.195 -21.003 1.00 0.00 H new HETATM 0 H3 A2G A 11 9.196 -49.966 -19.618 1.00 0.00 H new HETATM 0 H2 A2G A 11 11.990 -51.189 -19.617 1.00 0.00 H new HETATM 0 H15 A2G A 11 12.573 -49.588 -24.252 1.00 0.00 H new HETATM 0 H14 A2G A 11 10.467 -49.881 -24.315 1.00 0.00 H new