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+ -179:sc= 0.452 (180deg=0.382) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HE2:sc= -0.734 K(o=-0.73,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.271 -5.467 6.220 1.00 0.19 N ATOM 2 CA ASP A 1 -1.456 -5.362 4.988 1.00 0.13 C ATOM 3 C ASP A 1 -1.109 -3.914 4.617 1.00 0.08 C ATOM 4 O ASP A 1 -0.623 -3.659 3.521 1.00 0.14 O ATOM 5 CB ASP A 1 -2.168 -6.067 3.824 1.00 0.35 C ATOM 6 CG ASP A 1 -2.462 -7.516 4.194 1.00 0.43 C ATOM 7 OD1 ASP A 1 -1.913 -7.921 5.244 1.00 1.73 O ATOM 8 OD2 ASP A 1 -3.282 -8.142 3.498 1.00 1.94 O ATOM 0 H1 ASP A 1 -2.458 -6.469 6.428 1.00 0.19 H new ATOM 0 H2 ASP A 1 -1.755 -5.039 7.015 1.00 0.19 H new ATOM 0 H3 ASP A 1 -3.173 -4.967 6.083 1.00 0.19 H new ATOM 0 HA ASP A 1 -0.508 -5.860 5.190 1.00 0.13 H new ATOM 0 HB2 ASP A 1 -3.097 -5.548 3.587 1.00 0.35 H new ATOM 0 HB3 ASP A 1 -1.545 -6.030 2.930 1.00 0.35 H new ATOM 15 N ARG A 2 -1.297 -2.924 5.502 1.00 0.09 N ATOM 16 CA ARG A 2 -1.174 -1.519 5.121 1.00 0.09 C ATOM 17 C ARG A 2 0.215 -1.007 5.483 1.00 0.13 C ATOM 18 O ARG A 2 0.365 0.064 6.063 1.00 0.19 O ATOM 19 CB ARG A 2 -2.286 -0.679 5.766 1.00 0.16 C ATOM 20 CG ARG A 2 -2.469 0.635 4.990 1.00 0.18 C ATOM 21 CD ARG A 2 -3.462 1.565 5.696 1.00 0.26 C ATOM 22 NE ARG A 2 -2.788 2.514 6.597 1.00 1.86 N ATOM 23 CZ ARG A 2 -3.381 3.581 7.151 1.00 2.52 C ATOM 24 NH1 ARG A 2 -4.694 3.766 7.002 1.00 2.17 N ATOM 25 NH2 ARG A 2 -2.666 4.465 7.848 1.00 4.07 N ATOM 0 H ARG A 2 -1.534 -3.075 6.483 1.00 0.09 H new ATOM 0 HA ARG A 2 -1.295 -1.426 4.042 1.00 0.09 H new ATOM 0 HB2 ARG A 2 -3.220 -1.241 5.772 1.00 0.16 H new ATOM 0 HB3 ARG A 2 -2.036 -0.465 6.805 1.00 0.16 H new ATOM 0 HG2 ARG A 2 -1.507 1.137 4.888 1.00 0.18 H new ATOM 0 HG3 ARG A 2 -2.824 0.418 3.982 1.00 0.18 H new ATOM 0 HD2 ARG A 2 -4.034 2.118 4.950 1.00 0.26 H new ATOM 0 HD3 ARG A 2 -4.174 0.968 6.266 1.00 0.26 H new ATOM 0 HE ARG A 2 -1.805 2.349 6.814 1.00 1.86 H new ATOM 0 HH11 ARG A 2 -5.246 3.096 6.467 1.00 2.17 H new ATOM 0 HH12 ARG A 2 -5.146 4.578 7.423 1.00 2.17 H new ATOM 0 HH21 ARG A 2 -1.661 4.332 7.962 1.00 4.07 H new ATOM 0 HH22 ARG A 2 -3.124 5.275 8.267 1.00 4.07 H new ATOM 39 N VAL A 3 1.226 -1.799 5.142 1.00 0.13 N ATOM 40 CA VAL A 3 2.626 -1.456 5.330 1.00 0.17 C ATOM 41 C VAL A 3 3.185 -0.940 4.013 1.00 0.15 C ATOM 42 O VAL A 3 4.111 -0.135 4.006 1.00 0.17 O ATOM 43 CB VAL A 3 3.364 -2.692 5.875 1.00 0.25 C ATOM 44 CG1 VAL A 3 4.889 -2.611 5.758 1.00 0.33 C ATOM 45 CG2 VAL A 3 2.995 -2.871 7.352 1.00 0.30 C ATOM 0 H VAL A 3 1.089 -2.717 4.718 1.00 0.13 H new ATOM 0 HA VAL A 3 2.758 -0.658 6.061 1.00 0.17 H new ATOM 0 HB VAL A 3 3.049 -3.538 5.265 1.00 0.25 H new ATOM 0 HG11 VAL A 3 5.334 -3.520 6.164 1.00 0.33 H new ATOM 0 HG12 VAL A 3 5.168 -2.507 4.710 1.00 0.33 H new ATOM 0 HG13 VAL A 3 5.252 -1.749 6.317 1.00 0.33 H new ATOM 0 HG21 VAL A 3 3.511 -3.744 7.753 1.00 0.30 H new ATOM 0 HG22 VAL A 3 3.293 -1.985 7.912 1.00 0.30 H new ATOM 0 HG23 VAL A 3 1.918 -3.012 7.443 1.00 0.30 H new ATOM 55 N TYR A 4 2.620 -1.387 2.893 1.00 0.13 N ATOM 56 CA TYR A 4 3.138 -1.042 1.592 1.00 0.15 C ATOM 57 C TYR A 4 2.006 -1.091 0.588 1.00 0.14 C ATOM 58 O TYR A 4 1.797 -2.097 -0.082 1.00 0.22 O ATOM 59 CB TYR A 4 4.246 -2.034 1.255 1.00 0.20 C ATOM 60 CG TYR A 4 4.835 -1.845 -0.130 1.00 0.34 C ATOM 61 CD1 TYR A 4 5.528 -0.662 -0.444 1.00 1.65 C ATOM 62 CD2 TYR A 4 4.643 -2.829 -1.117 1.00 1.46 C ATOM 63 CE1 TYR A 4 6.041 -0.464 -1.737 1.00 1.80 C ATOM 64 CE2 TYR A 4 5.158 -2.642 -2.410 1.00 1.46 C ATOM 65 CZ TYR A 4 5.869 -1.464 -2.725 1.00 0.77 C ATOM 66 OH TYR A 4 6.371 -1.300 -3.981 1.00 1.00 O ATOM 0 H TYR A 4 1.799 -1.992 2.872 1.00 0.13 H new ATOM 0 HA TYR A 4 3.554 -0.034 1.572 1.00 0.15 H new ATOM 0 HB2 TYR A 4 5.042 -1.941 1.994 1.00 0.20 H new ATOM 0 HB3 TYR A 4 3.852 -3.047 1.337 1.00 0.20 H new ATOM 0 HD1 TYR A 4 5.666 0.097 0.312 1.00 1.65 H new ATOM 0 HD2 TYR A 4 4.098 -3.731 -0.880 1.00 1.46 H new ATOM 0 HE1 TYR A 4 6.566 0.449 -1.977 1.00 1.80 H new ATOM 0 HE2 TYR A 4 5.010 -3.401 -3.164 1.00 1.46 H new ATOM 0 HH TYR A 4 6.158 -2.088 -4.524 1.00 1.00 H new ATOM 76 N ILE A 5 1.263 0.009 0.507 1.00 0.11 N ATOM 77 CA ILE A 5 0.152 0.142 -0.410 1.00 0.13 C ATOM 78 C ILE A 5 0.538 1.231 -1.386 1.00 0.19 C ATOM 79 O ILE A 5 0.925 2.322 -0.972 1.00 0.28 O ATOM 80 CB ILE A 5 -1.146 0.467 0.353 1.00 0.13 C ATOM 81 CG1 ILE A 5 -1.466 -0.642 1.363 1.00 0.14 C ATOM 82 CG2 ILE A 5 -2.341 0.654 -0.597 1.00 0.17 C ATOM 83 CD1 ILE A 5 -1.476 -2.026 0.713 1.00 0.15 C ATOM 0 H ILE A 5 1.422 0.835 1.083 1.00 0.11 H new ATOM 0 HA ILE A 5 -0.048 -0.786 -0.945 1.00 0.13 H new ATOM 0 HB ILE A 5 -0.981 1.407 0.879 1.00 0.13 H new ATOM 0 HG12 ILE A 5 -0.729 -0.624 2.166 1.00 0.14 H new ATOM 0 HG13 ILE A 5 -2.438 -0.448 1.818 1.00 0.14 H new ATOM 0 HG21 ILE A 5 -3.235 0.882 -0.017 1.00 0.17 H new ATOM 0 HG22 ILE A 5 -2.135 1.475 -1.283 1.00 0.17 H new ATOM 0 HG23 ILE A 5 -2.501 -0.262 -1.165 1.00 0.17 H new ATOM 0 HD11 ILE A 5 -1.707 -2.780 1.466 1.00 0.15 H new ATOM 0 HD12 ILE A 5 -2.232 -2.054 -0.072 1.00 0.15 H new ATOM 0 HD13 ILE A 5 -0.497 -2.232 0.281 1.00 0.15 H new ATOM 95 N HIS A 6 0.425 0.929 -2.676 1.00 0.16 N ATOM 96 CA HIS A 6 0.715 1.869 -3.735 1.00 0.24 C ATOM 97 C HIS A 6 -0.557 2.009 -4.582 1.00 0.28 C ATOM 98 O HIS A 6 -0.716 1.356 -5.606 1.00 0.37 O ATOM 99 CB HIS A 6 1.957 1.394 -4.509 1.00 0.31 C ATOM 100 CG HIS A 6 1.883 -0.026 -5.017 1.00 0.31 C ATOM 101 ND1 HIS A 6 1.128 -0.440 -6.086 1.00 0.32 N ATOM 102 CD2 HIS A 6 2.450 -1.139 -4.455 1.00 0.36 C ATOM 103 CE1 HIS A 6 1.176 -1.774 -6.127 1.00 0.39 C ATOM 104 NE2 HIS A 6 1.986 -2.251 -5.167 1.00 0.41 N ATOM 0 H HIS A 6 0.126 0.013 -3.011 1.00 0.16 H new ATOM 0 HA HIS A 6 0.969 2.863 -3.366 1.00 0.24 H new ATOM 0 HB2 HIS A 6 2.116 2.060 -5.357 1.00 0.31 H new ATOM 0 HB3 HIS A 6 2.829 1.488 -3.862 1.00 0.31 H new ATOM 0 HD1 HIS A 6 0.621 0.163 -6.733 1.00 0.32 H new ATOM 0 HD2 HIS A 6 3.130 -1.155 -3.616 1.00 0.36 H new ATOM 0 HE1 HIS A 6 0.637 -2.386 -6.835 1.00 0.39 H new ATOM 112 N PRO A 7 -1.529 2.817 -4.153 1.00 0.27 N ATOM 113 CA PRO A 7 -2.757 3.015 -4.901 1.00 0.31 C ATOM 114 C PRO A 7 -2.489 4.049 -5.997 1.00 0.35 C ATOM 115 O PRO A 7 -3.013 5.160 -5.955 1.00 0.68 O ATOM 116 CB PRO A 7 -3.769 3.474 -3.851 1.00 0.37 C ATOM 117 CG PRO A 7 -2.912 4.211 -2.820 1.00 0.37 C ATOM 118 CD PRO A 7 -1.523 3.584 -2.926 1.00 0.28 C ATOM 0 HA PRO A 7 -3.136 2.130 -5.413 1.00 0.31 H new ATOM 0 HB2 PRO A 7 -4.526 4.128 -4.283 1.00 0.37 H new ATOM 0 HB3 PRO A 7 -4.294 2.630 -3.405 1.00 0.37 H new ATOM 0 HG2 PRO A 7 -2.878 5.280 -3.030 1.00 0.37 H new ATOM 0 HG3 PRO A 7 -3.320 4.096 -1.816 1.00 0.37 H new ATOM 0 HD2 PRO A 7 -0.749 4.351 -2.948 1.00 0.28 H new ATOM 0 HD3 PRO A 7 -1.315 2.946 -2.067 1.00 0.28 H new ATOM 126 N PHE A 8 -1.615 3.697 -6.941 1.00 0.23 N ATOM 127 CA PHE A 8 -1.195 4.523 -8.055 1.00 0.37 C ATOM 128 C PHE A 8 -0.664 3.614 -9.159 1.00 1.44 C ATOM 129 O PHE A 8 -0.456 4.142 -10.271 1.00 2.27 O ATOM 130 CB PHE A 8 -0.127 5.524 -7.592 1.00 1.86 C ATOM 131 CG PHE A 8 -0.540 6.959 -7.829 1.00 2.87 C ATOM 132 CD1 PHE A 8 -0.404 7.520 -9.110 1.00 3.30 C ATOM 133 CD2 PHE A 8 -1.094 7.721 -6.784 1.00 4.35 C ATOM 134 CE1 PHE A 8 -0.797 8.850 -9.342 1.00 4.14 C ATOM 135 CE2 PHE A 8 -1.487 9.051 -7.015 1.00 5.27 C ATOM 136 CZ PHE A 8 -1.334 9.617 -8.293 1.00 4.83 C ATOM 137 OXT PHE A 8 -0.458 2.415 -8.855 1.00 2.54 O ATOM 0 H PHE A 8 -1.164 2.782 -6.942 1.00 0.23 H new ATOM 0 HA PHE A 8 -2.037 5.097 -8.442 1.00 0.37 H new ATOM 0 HB2 PHE A 8 0.070 5.376 -6.530 1.00 1.86 H new ATOM 0 HB3 PHE A 8 0.806 5.326 -8.120 1.00 1.86 H new ATOM 0 HD1 PHE A 8 0.003 6.929 -9.917 1.00 3.30 H new ATOM 0 HD2 PHE A 8 -1.217 7.284 -5.804 1.00 4.35 H new ATOM 0 HE1 PHE A 8 -0.686 9.282 -10.326 1.00 4.14 H new ATOM 0 HE2 PHE A 8 -1.906 9.638 -6.211 1.00 5.27 H new ATOM 0 HZ PHE A 8 -1.629 10.641 -8.469 1.00 4.83 H new TER 147 PHE A 8