USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 77 hydrogens (0 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 1 HIS :FLIP no HD1:sc= 0.105 F(o=-0.99,f=0.1) USER MOD Single : A 1 HIS N :NH3+ 156:sc= 0.216 (180deg=0.103) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA HIS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C HIS A 1 1.774 -1.283 -2.024 1.00 0.00 C ATOM 4 O HIS A 1 1.048 -2.151 -1.542 1.00 0.00 O ATOM 5 CB HIS A 1 3.567 0.198 -0.982 1.00 0.00 C ATOM 6 CG HIS A 1 3.905 1.516 -0.327 1.00 0.00 C ATOM 7 ND1 HIS A 1 3.553 2.023 0.890 1.00 0.00 N flip ATOM 8 CD2 HIS A 1 4.694 2.476 -0.936 1.00 0.00 C flip ATOM 9 CE1 HIS A 1 4.098 3.227 1.016 1.00 0.00 C flip ATOM 10 NE2 HIS A 1 4.806 3.510 -0.115 1.00 0.00 N flip ATOM 0 H1 HIS A 1 1.801 0.615 0.691 1.00 0.00 H new ATOM 0 H2 HIS A 1 0.362 0.353 -0.173 1.00 0.00 H new ATOM 0 H3 HIS A 1 1.276 -0.969 0.375 1.00 0.00 H new ATOM 0 HA HIS A 1 1.757 0.841 -1.862 1.00 0.00 H new ATOM 0 HB2 HIS A 1 3.925 -0.613 -0.348 1.00 0.00 H new ATOM 0 HB3 HIS A 1 4.105 0.125 -1.927 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.143 2.396 -1.915 1.00 0.00 H new ATOM 0 HE1 HIS A 1 3.997 3.876 1.873 1.00 0.00 H new ATOM 0 HE2 HIS A 1 5.329 4.366 -0.297 1.00 0.00 H new ATOM 18 N LYS A 2 2.348 -1.361 -3.215 1.00 0.00 N ATOM 19 CA LYS A 2 2.152 -2.523 -4.065 1.00 0.00 C ATOM 20 C LYS A 2 3.164 -3.606 -3.684 1.00 0.00 C ATOM 21 O LYS A 2 2.996 -4.771 -4.041 1.00 0.00 O ATOM 22 CB LYS A 2 2.208 -2.123 -5.541 1.00 0.00 C ATOM 23 CG LYS A 2 1.157 -2.881 -6.355 1.00 0.00 C ATOM 24 CD LYS A 2 1.265 -2.542 -7.843 1.00 0.00 C ATOM 25 CE LYS A 2 0.107 -3.156 -8.631 1.00 0.00 C ATOM 26 NZ LYS A 2 -0.125 -2.402 -9.883 1.00 0.00 N ATOM 0 H LYS A 2 2.949 -0.639 -3.612 1.00 0.00 H new ATOM 0 HA LYS A 2 1.159 -2.945 -3.909 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.043 -1.050 -5.637 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.201 -2.330 -5.940 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.286 -3.954 -6.213 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.160 -2.629 -5.993 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.265 -1.460 -7.974 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.213 -2.911 -8.236 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.329 -4.198 -8.863 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.798 -3.150 -8.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.914 -2.832 -10.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.358 -1.414 -9.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.734 -2.429 -10.469 1.00 0.00 H new ATOM 39 N THR A 3 4.192 -3.182 -2.963 1.00 0.00 N ATOM 40 CA THR A 3 5.230 -4.101 -2.528 1.00 0.00 C ATOM 41 C THR A 3 4.706 -5.012 -1.417 1.00 0.00 C ATOM 42 O THR A 3 5.163 -6.145 -1.270 1.00 0.00 O ATOM 43 CB THR A 3 6.449 -3.275 -2.113 1.00 0.00 C ATOM 44 OG1 THR A 3 6.747 -2.491 -3.265 1.00 0.00 O ATOM 45 CG2 THR A 3 7.699 -4.134 -1.913 1.00 0.00 C ATOM 0 H THR A 3 4.328 -2.215 -2.669 1.00 0.00 H new ATOM 0 HA THR A 3 5.531 -4.768 -3.336 1.00 0.00 H new ATOM 0 HB THR A 3 6.226 -2.739 -1.190 1.00 0.00 H new ATOM 0 HG1 THR A 3 7.525 -1.923 -3.082 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.534 -3.498 -1.619 1.00 0.00 H new ATOM 0 HG22 THR A 3 7.513 -4.872 -1.132 1.00 0.00 H new ATOM 0 HG23 THR A 3 7.942 -4.645 -2.845 1.00 0.00 H new ATOM 53 N ASP A 4 3.754 -4.483 -0.662 1.00 0.00 N ATOM 54 CA ASP A 4 3.163 -5.234 0.432 1.00 0.00 C ATOM 55 C ASP A 4 2.036 -6.116 -0.110 1.00 0.00 C ATOM 56 O ASP A 4 1.617 -7.068 0.547 1.00 0.00 O ATOM 57 CB ASP A 4 2.565 -4.297 1.484 1.00 0.00 C ATOM 58 CG ASP A 4 2.999 -4.580 2.924 1.00 0.00 C ATOM 59 OD1 ASP A 4 4.047 -4.099 3.381 1.00 0.00 O ATOM 60 OD2 ASP A 4 2.201 -5.339 3.595 1.00 0.00 O ATOM 0 H ASP A 4 3.378 -3.543 -0.787 1.00 0.00 H new ATOM 0 HA ASP A 4 3.948 -5.836 0.890 1.00 0.00 H new ATOM 0 HB2 ASP A 4 2.838 -3.272 1.233 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.478 -4.360 1.429 1.00 0.00 H new ATOM 66 N SER A 5 1.578 -5.768 -1.304 1.00 0.00 N ATOM 67 CA SER A 5 0.508 -6.515 -1.942 1.00 0.00 C ATOM 68 C SER A 5 1.021 -7.887 -2.386 1.00 0.00 C ATOM 69 O SER A 5 0.232 -8.777 -2.700 1.00 0.00 O ATOM 70 CB SER A 5 -0.062 -5.750 -3.138 1.00 0.00 C ATOM 71 OG SER A 5 -1.241 -5.027 -2.796 1.00 0.00 O ATOM 0 H SER A 5 1.929 -4.978 -1.846 1.00 0.00 H new ATOM 0 HA SER A 5 -0.294 -6.650 -1.216 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.690 -5.058 -3.518 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.287 -6.450 -3.943 1.00 0.00 H new ATOM 0 HG SER A 5 -1.573 -4.551 -3.585 1.00 0.00 H new ATOM 77 N PHE A 6 2.340 -8.015 -2.397 1.00 0.00 N ATOM 78 CA PHE A 6 2.967 -9.263 -2.797 1.00 0.00 C ATOM 79 C PHE A 6 2.793 -10.334 -1.719 1.00 0.00 C ATOM 80 O PHE A 6 3.049 -11.513 -1.962 1.00 0.00 O ATOM 81 CB PHE A 6 4.459 -8.976 -2.977 1.00 0.00 C ATOM 82 CG PHE A 6 4.871 -8.708 -4.427 1.00 0.00 C ATOM 83 CD1 PHE A 6 5.089 -9.749 -5.275 1.00 0.00 C ATOM 84 CD2 PHE A 6 5.018 -7.430 -4.867 1.00 0.00 C ATOM 85 CE1 PHE A 6 5.471 -9.500 -6.620 1.00 0.00 C ATOM 86 CE2 PHE A 6 5.400 -7.181 -6.212 1.00 0.00 C ATOM 87 CZ PHE A 6 5.618 -8.222 -7.060 1.00 0.00 C ATOM 0 H PHE A 6 2.991 -7.275 -2.135 1.00 0.00 H new ATOM 0 HA PHE A 6 2.509 -9.632 -3.715 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.729 -8.113 -2.368 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.030 -9.824 -2.599 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.972 -10.764 -4.926 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.844 -6.604 -4.193 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.645 -10.326 -7.294 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.517 -6.166 -6.561 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.908 -8.033 -8.083 1.00 0.00 H new ATOM 97 N VAL A 7 2.359 -9.887 -0.550 1.00 0.00 N ATOM 98 CA VAL A 7 2.148 -10.792 0.567 1.00 0.00 C ATOM 99 C VAL A 7 1.042 -11.787 0.208 1.00 0.00 C ATOM 100 O VAL A 7 0.937 -12.850 0.819 1.00 0.00 O ATOM 101 CB VAL A 7 1.846 -9.995 1.837 1.00 0.00 C ATOM 102 CG1 VAL A 7 1.421 -10.922 2.978 1.00 0.00 C ATOM 103 CG2 VAL A 7 3.046 -9.138 2.245 1.00 0.00 C ATOM 0 H VAL A 7 2.147 -8.909 -0.352 1.00 0.00 H new ATOM 0 HA VAL A 7 3.051 -11.368 0.769 1.00 0.00 H new ATOM 0 HB VAL A 7 1.014 -9.325 1.622 1.00 0.00 H new ATOM 0 HG11 VAL A 7 1.212 -10.330 3.869 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.524 -11.469 2.687 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.224 -11.628 3.191 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.805 -8.582 3.151 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.906 -9.781 2.433 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.284 -8.440 1.443 1.00 0.00 H new ATOM 113 N GLY A 8 0.246 -11.408 -0.780 1.00 0.00 N ATOM 114 CA GLY A 8 -0.848 -12.253 -1.227 1.00 0.00 C ATOM 115 C GLY A 8 -0.321 -13.497 -1.945 1.00 0.00 C ATOM 116 O GLY A 8 -1.051 -14.472 -2.122 1.00 0.00 O ATOM 0 H GLY A 8 0.337 -10.526 -1.284 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.454 -12.552 -0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.497 -11.690 -1.897 1.00 0.00 H new ATOM 120 N LEU A 9 0.942 -13.424 -2.338 1.00 0.00 N ATOM 121 CA LEU A 9 1.575 -14.532 -3.033 1.00 0.00 C ATOM 122 C LEU A 9 2.114 -15.531 -2.006 1.00 0.00 C ATOM 123 O LEU A 9 2.815 -16.476 -2.363 1.00 0.00 O ATOM 124 CB LEU A 9 2.637 -14.018 -4.007 1.00 0.00 C ATOM 125 CG LEU A 9 2.324 -14.193 -5.494 1.00 0.00 C ATOM 126 CD1 LEU A 9 2.150 -15.671 -5.847 1.00 0.00 C ATOM 127 CD2 LEU A 9 1.107 -13.360 -5.900 1.00 0.00 C ATOM 0 H LEU A 9 1.544 -12.615 -2.188 1.00 0.00 H new ATOM 0 HA LEU A 9 0.846 -15.064 -3.645 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.797 -12.958 -3.812 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.576 -14.527 -3.791 1.00 0.00 H new ATOM 0 HG LEU A 9 3.174 -13.823 -6.068 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.928 -15.768 -6.910 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.069 -16.211 -5.618 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.329 -16.090 -5.266 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.906 -13.503 -6.962 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.240 -13.677 -5.321 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.307 -12.306 -5.707 1.00 0.00 H new ATOM 139 N MET A 10 1.765 -15.287 -0.751 1.00 0.00 N ATOM 140 CA MET A 10 2.205 -16.153 0.329 1.00 0.00 C ATOM 141 C MET A 10 1.445 -17.480 0.312 1.00 0.00 C ATOM 142 O MET A 10 1.778 -18.400 1.058 1.00 0.00 O ATOM 143 CB MET A 10 1.979 -15.451 1.670 1.00 0.00 C ATOM 144 CG MET A 10 2.445 -16.329 2.833 1.00 0.00 C ATOM 145 SD MET A 10 2.430 -15.390 4.351 1.00 0.00 S ATOM 146 CE MET A 10 3.047 -16.623 5.485 1.00 0.00 C ATOM 0 H MET A 10 1.183 -14.502 -0.459 1.00 0.00 H new ATOM 0 HA MET A 10 3.266 -16.363 0.193 1.00 0.00 H new ATOM 0 HB2 MET A 10 2.519 -14.504 1.685 1.00 0.00 H new ATOM 0 HB3 MET A 10 0.921 -15.216 1.788 1.00 0.00 H new ATOM 0 HG2 MET A 10 1.794 -17.198 2.927 1.00 0.00 H new ATOM 0 HG3 MET A 10 3.450 -16.703 2.637 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.101 -16.200 6.488 1.00 0.00 H new ATOM 0 HE2 MET A 10 2.376 -17.482 5.489 1.00 0.00 H new ATOM 0 HE3 MET A 10 4.041 -16.941 5.171 1.00 0.00 H new TER 156 MET A 10