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+ 175:sc= 0.742 (180deg=0.674) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HE2:sc= -0.84 K(o=-0.84,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.318 -5.467 6.063 1.00 0.11 N ATOM 2 CA ASP A 1 -1.336 -5.366 4.961 1.00 0.11 C ATOM 3 C ASP A 1 -1.037 -3.906 4.610 1.00 0.08 C ATOM 4 O ASP A 1 -0.535 -3.614 3.530 1.00 0.10 O ATOM 5 CB ASP A 1 -1.827 -6.133 3.722 1.00 0.24 C ATOM 6 CG ASP A 1 -1.963 -7.622 4.015 1.00 0.38 C ATOM 7 OD1 ASP A 1 -1.937 -7.941 5.224 1.00 1.48 O ATOM 8 OD2 ASP A 1 -2.112 -8.395 3.049 1.00 1.68 O ATOM 0 H1 ASP A 1 -2.563 -6.466 6.220 1.00 0.11 H new ATOM 0 H2 ASP A 1 -1.906 -5.071 6.932 1.00 0.11 H new ATOM 0 H3 ASP A 1 -3.176 -4.936 5.813 1.00 0.11 H new ATOM 0 HA ASP A 1 -0.407 -5.822 5.303 1.00 0.11 H new ATOM 0 HB2 ASP A 1 -2.789 -5.733 3.401 1.00 0.24 H new ATOM 0 HB3 ASP A 1 -1.129 -5.984 2.898 1.00 0.24 H new ATOM 15 N ARG A 2 -1.297 -2.943 5.503 1.00 0.09 N ATOM 16 CA ARG A 2 -1.209 -1.532 5.148 1.00 0.08 C ATOM 17 C ARG A 2 0.168 -1.010 5.540 1.00 0.09 C ATOM 18 O ARG A 2 0.297 0.027 6.181 1.00 0.14 O ATOM 19 CB ARG A 2 -2.357 -0.744 5.796 1.00 0.13 C ATOM 20 CG ARG A 2 -2.528 0.614 5.099 1.00 0.17 C ATOM 21 CD ARG A 2 -3.646 1.440 5.746 1.00 0.17 C ATOM 22 NE ARG A 2 -4.984 0.932 5.400 1.00 2.21 N ATOM 23 CZ ARG A 2 -6.130 1.600 5.596 1.00 2.97 C ATOM 24 NH1 ARG A 2 -6.117 2.782 6.214 1.00 2.27 N ATOM 25 NH2 ARG A 2 -7.286 1.088 5.171 1.00 4.98 N ATOM 0 H ARG A 2 -1.568 -3.120 6.470 1.00 0.09 H new ATOM 0 HA ARG A 2 -1.321 -1.401 4.072 1.00 0.08 H new ATOM 0 HB2 ARG A 2 -3.283 -1.315 5.728 1.00 0.13 H new ATOM 0 HB3 ARG A 2 -2.152 -0.594 6.856 1.00 0.13 H new ATOM 0 HG2 ARG A 2 -1.591 1.169 5.145 1.00 0.17 H new ATOM 0 HG3 ARG A 2 -2.754 0.457 4.044 1.00 0.17 H new ATOM 0 HD2 ARG A 2 -3.524 1.428 6.829 1.00 0.17 H new ATOM 0 HD3 ARG A 2 -3.560 2.479 5.426 1.00 0.17 H new ATOM 0 HE ARG A 2 -5.043 0.004 4.981 1.00 2.21 H new ATOM 0 HH11 ARG A 2 -5.235 3.178 6.538 1.00 2.27 H new ATOM 0 HH12 ARG A 2 -6.989 3.289 6.363 1.00 2.27 H new ATOM 0 HH21 ARG A 2 -7.300 0.186 4.695 1.00 4.98 H new ATOM 0 HH22 ARG A 2 -8.156 1.599 5.322 1.00 4.98 H new ATOM 39 N VAL A 3 1.197 -1.755 5.153 1.00 0.10 N ATOM 40 CA VAL A 3 2.587 -1.383 5.357 1.00 0.14 C ATOM 41 C VAL A 3 3.173 -0.909 4.034 1.00 0.13 C ATOM 42 O VAL A 3 4.106 -0.111 4.017 1.00 0.16 O ATOM 43 CB VAL A 3 3.339 -2.567 5.988 1.00 0.16 C ATOM 44 CG1 VAL A 3 4.863 -2.467 5.872 1.00 0.23 C ATOM 45 CG2 VAL A 3 2.965 -2.645 7.472 1.00 0.22 C ATOM 0 H VAL A 3 1.083 -2.651 4.680 1.00 0.10 H new ATOM 0 HA VAL A 3 2.683 -0.551 6.055 1.00 0.14 H new ATOM 0 HB VAL A 3 3.041 -3.460 5.439 1.00 0.16 H new ATOM 0 HG11 VAL A 3 5.321 -3.338 6.340 1.00 0.23 H new ATOM 0 HG12 VAL A 3 5.146 -2.429 4.820 1.00 0.23 H new ATOM 0 HG13 VAL A 3 5.207 -1.562 6.373 1.00 0.23 H new ATOM 0 HG21 VAL A 3 3.490 -3.480 7.936 1.00 0.22 H new ATOM 0 HG22 VAL A 3 3.249 -1.717 7.968 1.00 0.22 H new ATOM 0 HG23 VAL A 3 1.890 -2.793 7.569 1.00 0.22 H new ATOM 55 N TYR A 4 2.621 -1.380 2.918 1.00 0.11 N ATOM 56 CA TYR A 4 3.138 -1.067 1.610 1.00 0.14 C ATOM 57 C TYR A 4 1.985 -1.124 0.629 1.00 0.12 C ATOM 58 O TYR A 4 1.720 -2.157 0.024 1.00 0.17 O ATOM 59 CB TYR A 4 4.234 -2.081 1.285 1.00 0.19 C ATOM 60 CG TYR A 4 4.666 -2.096 -0.167 1.00 0.33 C ATOM 61 CD1 TYR A 4 5.135 -0.919 -0.779 1.00 1.39 C ATOM 62 CD2 TYR A 4 4.525 -3.273 -0.924 1.00 1.66 C ATOM 63 CE1 TYR A 4 5.467 -0.922 -2.144 1.00 1.38 C ATOM 64 CE2 TYR A 4 4.861 -3.286 -2.287 1.00 1.78 C ATOM 65 CZ TYR A 4 5.347 -2.109 -2.902 1.00 0.68 C ATOM 66 OH TYR A 4 5.671 -2.100 -4.225 1.00 0.84 O ATOM 0 H TYR A 4 1.803 -1.989 2.907 1.00 0.11 H new ATOM 0 HA TYR A 4 3.575 -0.070 1.558 1.00 0.14 H new ATOM 0 HB2 TYR A 4 5.103 -1.869 1.907 1.00 0.19 H new ATOM 0 HB3 TYR A 4 3.883 -3.076 1.557 1.00 0.19 H new ATOM 0 HD1 TYR A 4 5.240 -0.014 -0.200 1.00 1.39 H new ATOM 0 HD2 TYR A 4 4.156 -4.172 -0.454 1.00 1.66 H new ATOM 0 HE1 TYR A 4 5.815 -0.015 -2.616 1.00 1.38 H new ATOM 0 HE2 TYR A 4 4.749 -4.192 -2.864 1.00 1.78 H new ATOM 0 HH TYR A 4 5.534 -2.994 -4.601 1.00 0.84 H new ATOM 76 N ILE A 5 1.287 0.001 0.497 1.00 0.10 N ATOM 77 CA ILE A 5 0.170 0.136 -0.414 1.00 0.11 C ATOM 78 C ILE A 5 0.578 1.187 -1.422 1.00 0.15 C ATOM 79 O ILE A 5 1.034 2.263 -1.041 1.00 0.18 O ATOM 80 CB ILE A 5 -1.114 0.520 0.349 1.00 0.11 C ATOM 81 CG1 ILE A 5 -1.464 -0.543 1.397 1.00 0.12 C ATOM 82 CG2 ILE A 5 -2.311 0.703 -0.600 1.00 0.15 C ATOM 83 CD1 ILE A 5 -1.521 -1.945 0.790 1.00 0.14 C ATOM 0 H ILE A 5 1.488 0.849 1.028 1.00 0.10 H new ATOM 0 HA ILE A 5 -0.060 -0.802 -0.919 1.00 0.11 H new ATOM 0 HB ILE A 5 -0.913 1.471 0.843 1.00 0.11 H new ATOM 0 HG12 ILE A 5 -0.723 -0.523 2.196 1.00 0.12 H new ATOM 0 HG13 ILE A 5 -2.426 -0.304 1.849 1.00 0.12 H new ATOM 0 HG21 ILE A 5 -3.195 0.973 -0.023 1.00 0.15 H new ATOM 0 HG22 ILE A 5 -2.090 1.494 -1.316 1.00 0.15 H new ATOM 0 HG23 ILE A 5 -2.497 -0.228 -1.135 1.00 0.15 H new ATOM 0 HD11 ILE A 5 -1.772 -2.668 1.566 1.00 0.14 H new ATOM 0 HD12 ILE A 5 -2.281 -1.973 0.009 1.00 0.14 H new ATOM 0 HD13 ILE A 5 -0.551 -2.196 0.361 1.00 0.14 H new ATOM 95 N HIS A 6 0.405 0.873 -2.703 1.00 0.16 N ATOM 96 CA HIS A 6 0.706 1.782 -3.786 1.00 0.24 C ATOM 97 C HIS A 6 -0.588 1.992 -4.581 1.00 0.30 C ATOM 98 O HIS A 6 -0.836 1.330 -5.582 1.00 0.45 O ATOM 99 CB HIS A 6 1.881 1.224 -4.608 1.00 0.32 C ATOM 100 CG HIS A 6 1.699 -0.194 -5.088 1.00 0.36 C ATOM 101 ND1 HIS A 6 0.879 -0.578 -6.119 1.00 0.38 N ATOM 102 CD2 HIS A 6 2.210 -1.331 -4.521 1.00 0.41 C ATOM 103 CE1 HIS A 6 0.839 -1.915 -6.133 1.00 0.44 C ATOM 104 NE2 HIS A 6 1.652 -2.425 -5.193 1.00 0.46 N ATOM 0 H HIS A 6 0.048 -0.031 -3.013 1.00 0.16 H new ATOM 0 HA HIS A 6 1.037 2.761 -3.438 1.00 0.24 H new ATOM 0 HB2 HIS A 6 2.039 1.868 -5.473 1.00 0.32 H new ATOM 0 HB3 HIS A 6 2.786 1.275 -4.003 1.00 0.32 H new ATOM 0 HD1 HIS A 6 0.388 0.045 -6.760 1.00 0.38 H new ATOM 0 HD2 HIS A 6 2.915 -1.376 -3.704 1.00 0.41 H new ATOM 0 HE1 HIS A 6 0.236 -2.504 -6.808 1.00 0.44 H new ATOM 112 N PRO A 7 -1.483 2.874 -4.129 1.00 0.24 N ATOM 113 CA PRO A 7 -2.722 3.148 -4.833 1.00 0.29 C ATOM 114 C PRO A 7 -2.429 4.141 -5.961 1.00 0.32 C ATOM 115 O PRO A 7 -2.883 5.282 -5.929 1.00 0.58 O ATOM 116 CB PRO A 7 -3.656 3.696 -3.752 1.00 0.29 C ATOM 117 CG PRO A 7 -2.706 4.381 -2.766 1.00 0.24 C ATOM 118 CD PRO A 7 -1.373 3.650 -2.914 1.00 0.19 C ATOM 0 HA PRO A 7 -3.181 2.284 -5.313 1.00 0.29 H new ATOM 0 HB2 PRO A 7 -4.379 4.399 -4.166 1.00 0.29 H new ATOM 0 HB3 PRO A 7 -4.225 2.899 -3.273 1.00 0.29 H new ATOM 0 HG2 PRO A 7 -2.600 5.442 -2.995 1.00 0.24 H new ATOM 0 HG3 PRO A 7 -3.082 4.311 -1.745 1.00 0.24 H new ATOM 0 HD2 PRO A 7 -0.544 4.356 -2.974 1.00 0.19 H new ATOM 0 HD3 PRO A 7 -1.182 3.007 -2.055 1.00 0.19 H new ATOM 126 N PHE A 8 -1.618 3.712 -6.930 1.00 0.24 N ATOM 127 CA PHE A 8 -1.199 4.484 -8.082 1.00 0.34 C ATOM 128 C PHE A 8 -0.782 3.512 -9.181 1.00 1.39 C ATOM 129 O PHE A 8 -0.643 3.988 -10.328 1.00 2.20 O ATOM 130 CB PHE A 8 -0.045 5.424 -7.698 1.00 1.77 C ATOM 131 CG PHE A 8 -0.372 6.880 -7.949 1.00 2.77 C ATOM 132 CD1 PHE A 8 -0.600 7.321 -9.263 1.00 2.98 C ATOM 133 CD2 PHE A 8 -0.474 7.787 -6.877 1.00 4.17 C ATOM 134 CE1 PHE A 8 -0.922 8.667 -9.511 1.00 3.84 C ATOM 135 CE2 PHE A 8 -0.790 9.135 -7.124 1.00 5.10 C ATOM 136 CZ PHE A 8 -1.013 9.575 -8.440 1.00 4.71 C ATOM 137 OXT PHE A 8 -0.595 2.320 -8.844 1.00 2.52 O ATOM 0 H PHE A 8 -1.222 2.772 -6.925 1.00 0.24 H new ATOM 0 HA PHE A 8 -2.018 5.106 -8.443 1.00 0.34 H new ATOM 0 HB2 PHE A 8 0.196 5.286 -6.644 1.00 1.77 H new ATOM 0 HB3 PHE A 8 0.845 5.152 -8.266 1.00 1.77 H new ATOM 0 HD1 PHE A 8 -0.528 6.624 -10.085 1.00 2.98 H new ATOM 0 HD2 PHE A 8 -0.310 7.448 -5.865 1.00 4.17 H new ATOM 0 HE1 PHE A 8 -1.099 9.003 -10.522 1.00 3.84 H new ATOM 0 HE2 PHE A 8 -0.861 9.832 -6.302 1.00 5.10 H new ATOM 0 HZ PHE A 8 -1.254 10.611 -8.629 1.00 4.71 H new