USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 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 ASP N :NH3+ 137:sc= 0.699! (180deg=-0.0982) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HE2:sc= -0.679 K(o=-0.68,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.295 -5.449 6.174 1.00 0.15 N ATOM 2 CA ASP A 1 -1.425 -5.353 4.977 1.00 0.11 C ATOM 3 C ASP A 1 -1.091 -3.906 4.599 1.00 0.07 C ATOM 4 O ASP A 1 -0.606 -3.651 3.502 1.00 0.13 O ATOM 5 CB ASP A 1 -2.083 -6.075 3.796 1.00 0.28 C ATOM 6 CG ASP A 1 -2.438 -7.482 4.242 1.00 0.44 C ATOM 7 OD1 ASP A 1 -3.416 -7.551 5.018 1.00 2.01 O ATOM 8 OD2 ASP A 1 -1.637 -8.397 3.980 1.00 1.49 O ATOM 0 H1 ASP A 1 -3.032 -6.164 6.011 1.00 0.15 H new ATOM 0 H2 ASP A 1 -1.723 -5.724 6.998 1.00 0.15 H new ATOM 0 H3 ASP A 1 -2.741 -4.527 6.354 1.00 0.15 H new ATOM 0 HA ASP A 1 -0.480 -5.837 5.226 1.00 0.11 H new ATOM 0 HB2 ASP A 1 -2.977 -5.541 3.474 1.00 0.28 H new ATOM 0 HB3 ASP A 1 -1.405 -6.106 2.943 1.00 0.28 H new ATOM 15 N ARG A 2 -1.298 -2.918 5.479 1.00 0.08 N ATOM 16 CA ARG A 2 -1.182 -1.515 5.095 1.00 0.09 C ATOM 17 C ARG A 2 0.199 -1.001 5.484 1.00 0.12 C ATOM 18 O ARG A 2 0.341 0.056 6.086 1.00 0.16 O ATOM 19 CB ARG A 2 -2.321 -0.698 5.719 1.00 0.13 C ATOM 20 CG ARG A 2 -2.484 0.656 5.008 1.00 0.17 C ATOM 21 CD ARG A 2 -3.619 1.469 5.641 1.00 0.18 C ATOM 22 NE ARG A 2 -4.925 0.814 5.461 1.00 2.22 N ATOM 23 CZ ARG A 2 -6.054 1.147 6.101 1.00 3.03 C ATOM 24 NH1 ARG A 2 -6.060 2.163 6.964 1.00 2.41 N ATOM 25 NH2 ARG A 2 -7.175 0.459 5.877 1.00 5.05 N ATOM 0 H ARG A 2 -1.546 -3.069 6.457 1.00 0.08 H new ATOM 0 HA ARG A 2 -1.280 -1.408 4.015 1.00 0.09 H new ATOM 0 HB2 ARG A 2 -3.253 -1.260 5.656 1.00 0.13 H new ATOM 0 HB3 ARG A 2 -2.118 -0.535 6.777 1.00 0.13 H new ATOM 0 HG2 ARG A 2 -1.552 1.217 5.067 1.00 0.17 H new ATOM 0 HG3 ARG A 2 -2.692 0.494 3.950 1.00 0.17 H new ATOM 0 HD2 ARG A 2 -3.422 1.601 6.705 1.00 0.18 H new ATOM 0 HD3 ARG A 2 -3.646 2.463 5.196 1.00 0.18 H new ATOM 0 HE ARG A 2 -4.974 0.044 4.794 1.00 2.22 H new ATOM 0 HH11 ARG A 2 -5.204 2.689 7.138 1.00 2.41 H new ATOM 0 HH12 ARG A 2 -6.921 2.414 7.450 1.00 2.41 H new ATOM 0 HH21 ARG A 2 -7.172 -0.320 5.219 1.00 5.05 H new ATOM 0 HH22 ARG A 2 -8.035 0.712 6.364 1.00 5.05 H new ATOM 39 N VAL A 3 1.216 -1.783 5.143 1.00 0.12 N ATOM 40 CA VAL A 3 2.612 -1.433 5.347 1.00 0.15 C ATOM 41 C VAL A 3 3.184 -0.930 4.030 1.00 0.14 C ATOM 42 O VAL A 3 4.114 -0.129 4.023 1.00 0.16 O ATOM 43 CB VAL A 3 3.345 -2.660 5.917 1.00 0.20 C ATOM 44 CG1 VAL A 3 4.870 -2.587 5.795 1.00 0.29 C ATOM 45 CG2 VAL A 3 2.977 -2.812 7.398 1.00 0.25 C ATOM 0 H VAL A 3 1.088 -2.697 4.708 1.00 0.12 H new ATOM 0 HA VAL A 3 2.735 -0.627 6.071 1.00 0.15 H new ATOM 0 HB VAL A 3 3.024 -3.517 5.325 1.00 0.20 H new ATOM 0 HG11 VAL A 3 5.312 -3.488 6.219 1.00 0.29 H new ATOM 0 HG12 VAL A 3 5.147 -2.506 4.744 1.00 0.29 H new ATOM 0 HG13 VAL A 3 5.237 -1.714 6.335 1.00 0.29 H new ATOM 0 HG21 VAL A 3 3.491 -3.679 7.813 1.00 0.25 H new ATOM 0 HG22 VAL A 3 3.278 -1.917 7.942 1.00 0.25 H new ATOM 0 HG23 VAL A 3 1.900 -2.949 7.493 1.00 0.25 H new ATOM 55 N TYR A 4 2.625 -1.381 2.909 1.00 0.12 N ATOM 56 CA TYR A 4 3.137 -1.033 1.608 1.00 0.14 C ATOM 57 C TYR A 4 2.003 -1.104 0.604 1.00 0.13 C ATOM 58 O TYR A 4 1.809 -2.117 -0.062 1.00 0.20 O ATOM 59 CB TYR A 4 4.258 -2.013 1.271 1.00 0.20 C ATOM 60 CG TYR A 4 4.848 -1.811 -0.110 1.00 0.36 C ATOM 61 CD1 TYR A 4 5.420 -0.573 -0.454 1.00 1.67 C ATOM 62 CD2 TYR A 4 4.777 -2.841 -1.067 1.00 1.43 C ATOM 63 CE1 TYR A 4 5.927 -0.366 -1.748 1.00 1.82 C ATOM 64 CE2 TYR A 4 5.291 -2.646 -2.359 1.00 1.44 C ATOM 65 CZ TYR A 4 5.876 -1.406 -2.703 1.00 0.81 C ATOM 66 OH TYR A 4 6.383 -1.199 -3.951 1.00 1.06 O ATOM 0 H TYR A 4 1.810 -1.994 2.888 1.00 0.12 H new ATOM 0 HA TYR A 4 3.539 -0.020 1.586 1.00 0.14 H new ATOM 0 HB2 TYR A 4 5.050 -1.914 2.013 1.00 0.20 H new ATOM 0 HB3 TYR A 4 3.875 -3.030 1.347 1.00 0.20 H new ATOM 0 HD1 TYR A 4 5.470 0.220 0.278 1.00 1.67 H new ATOM 0 HD2 TYR A 4 4.325 -3.786 -0.806 1.00 1.43 H new ATOM 0 HE1 TYR A 4 6.356 0.589 -2.013 1.00 1.82 H new ATOM 0 HE2 TYR A 4 5.240 -3.441 -3.088 1.00 1.44 H new ATOM 0 HH TYR A 4 6.272 -2.011 -4.488 1.00 1.06 H new ATOM 76 N ILE A 5 1.240 -0.019 0.516 1.00 0.11 N ATOM 77 CA ILE A 5 0.156 0.109 -0.435 1.00 0.12 C ATOM 78 C ILE A 5 0.589 1.188 -1.402 1.00 0.14 C ATOM 79 O ILE A 5 1.017 2.260 -0.981 1.00 0.19 O ATOM 80 CB ILE A 5 -1.155 0.482 0.282 1.00 0.13 C ATOM 81 CG1 ILE A 5 -1.520 -0.579 1.327 1.00 0.13 C ATOM 82 CG2 ILE A 5 -2.362 0.671 -0.660 1.00 0.16 C ATOM 83 CD1 ILE A 5 -1.471 -1.999 0.752 1.00 0.13 C ATOM 0 H ILE A 5 1.363 0.800 1.111 1.00 0.11 H new ATOM 0 HA ILE A 5 -0.043 -0.827 -0.956 1.00 0.12 H new ATOM 0 HB ILE A 5 -0.954 1.445 0.750 1.00 0.13 H new ATOM 0 HG12 ILE A 5 -0.834 -0.507 2.171 1.00 0.13 H new ATOM 0 HG13 ILE A 5 -2.520 -0.379 1.711 1.00 0.13 H new ATOM 0 HG21 ILE A 5 -3.243 0.932 -0.074 1.00 0.16 H new ATOM 0 HG22 ILE A 5 -2.148 1.470 -1.369 1.00 0.16 H new ATOM 0 HG23 ILE A 5 -2.548 -0.256 -1.203 1.00 0.16 H new ATOM 0 HD11 ILE A 5 -1.737 -2.716 1.529 1.00 0.13 H new ATOM 0 HD12 ILE A 5 -2.177 -2.081 -0.075 1.00 0.13 H new ATOM 0 HD13 ILE A 5 -0.464 -2.211 0.392 1.00 0.13 H new ATOM 95 N HIS A 6 0.447 0.908 -2.692 1.00 0.14 N ATOM 96 CA HIS A 6 0.729 1.864 -3.737 1.00 0.23 C ATOM 97 C HIS A 6 -0.548 2.016 -4.569 1.00 0.27 C ATOM 98 O HIS A 6 -0.718 1.369 -5.597 1.00 0.38 O ATOM 99 CB HIS A 6 1.962 1.390 -4.523 1.00 0.30 C ATOM 100 CG HIS A 6 1.882 -0.030 -5.028 1.00 0.31 C ATOM 101 ND1 HIS A 6 1.112 -0.444 -6.083 1.00 0.32 N ATOM 102 CD2 HIS A 6 2.451 -1.142 -4.465 1.00 0.37 C ATOM 103 CE1 HIS A 6 1.156 -1.780 -6.121 1.00 0.38 C ATOM 104 NE2 HIS A 6 1.977 -2.256 -5.170 1.00 0.41 N ATOM 0 H HIS A 6 0.130 0.002 -3.037 1.00 0.14 H new ATOM 0 HA HIS A 6 0.987 2.854 -3.361 1.00 0.23 H new ATOM 0 HB2 HIS A 6 2.112 2.055 -5.373 1.00 0.30 H new ATOM 0 HB3 HIS A 6 2.841 1.485 -3.885 1.00 0.30 H new ATOM 0 HD1 HIS A 6 0.597 0.159 -6.725 1.00 0.32 H new ATOM 0 HD2 HIS A 6 3.138 -1.157 -3.632 1.00 0.37 H new ATOM 0 HE1 HIS A 6 0.607 -2.393 -6.821 1.00 0.38 H new ATOM 112 N PRO A 7 -1.515 2.823 -4.124 1.00 0.26 N ATOM 113 CA PRO A 7 -2.742 3.035 -4.872 1.00 0.30 C ATOM 114 C PRO A 7 -2.468 4.068 -5.968 1.00 0.34 C ATOM 115 O PRO A 7 -2.967 5.191 -5.912 1.00 0.64 O ATOM 116 CB PRO A 7 -3.749 3.502 -3.821 1.00 0.35 C ATOM 117 CG PRO A 7 -2.883 4.234 -2.794 1.00 0.34 C ATOM 118 CD PRO A 7 -1.505 3.584 -2.892 1.00 0.27 C ATOM 0 HA PRO A 7 -3.127 2.154 -5.386 1.00 0.30 H new ATOM 0 HB2 PRO A 7 -4.503 4.161 -4.253 1.00 0.35 H new ATOM 0 HB3 PRO A 7 -4.279 2.662 -3.372 1.00 0.35 H new ATOM 0 HG2 PRO A 7 -2.831 5.301 -3.012 1.00 0.34 H new ATOM 0 HG3 PRO A 7 -3.295 4.134 -1.790 1.00 0.34 H new ATOM 0 HD2 PRO A 7 -0.717 4.337 -2.904 1.00 0.27 H new ATOM 0 HD3 PRO A 7 -1.315 2.938 -2.035 1.00 0.27 H new ATOM 126 N PHE A 8 -1.623 3.699 -6.931 1.00 0.24 N ATOM 127 CA PHE A 8 -1.218 4.516 -8.059 1.00 0.36 C ATOM 128 C PHE A 8 -0.731 3.596 -9.173 1.00 1.40 C ATOM 129 O PHE A 8 -0.550 4.117 -10.293 1.00 2.23 O ATOM 130 CB PHE A 8 -0.125 5.505 -7.629 1.00 1.84 C ATOM 131 CG PHE A 8 -0.525 6.945 -7.855 1.00 2.85 C ATOM 132 CD1 PHE A 8 -0.483 7.481 -9.153 1.00 3.28 C ATOM 133 CD2 PHE A 8 -0.974 7.737 -6.783 1.00 4.34 C ATOM 134 CE1 PHE A 8 -0.865 8.816 -9.377 1.00 4.13 C ATOM 135 CE2 PHE A 8 -1.355 9.072 -7.005 1.00 5.27 C ATOM 136 CZ PHE A 8 -1.296 9.613 -8.301 1.00 4.82 C ATOM 137 OXT PHE A 8 -0.531 2.396 -8.870 1.00 2.51 O ATOM 0 H PHE A 8 -1.186 2.778 -6.940 1.00 0.24 H new ATOM 0 HA PHE A 8 -2.061 5.102 -8.426 1.00 0.36 H new ATOM 0 HB2 PHE A 8 0.101 5.356 -6.573 1.00 1.84 H new ATOM 0 HB3 PHE A 8 0.790 5.294 -8.183 1.00 1.84 H new ATOM 0 HD1 PHE A 8 -0.157 6.867 -9.980 1.00 3.28 H new ATOM 0 HD2 PHE A 8 -1.026 7.319 -5.788 1.00 4.34 H new ATOM 0 HE1 PHE A 8 -0.827 9.229 -10.374 1.00 4.13 H new ATOM 0 HE2 PHE A 8 -1.693 9.682 -6.180 1.00 5.27 H new ATOM 0 HZ PHE A 8 -1.582 10.641 -8.471 1.00 4.82 H new TER 147 PHE A 8