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 Set 1.1: A 4 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 6 HIS : no HE2:sc= -1.15 K(o=-1.1,f=-2.2!) USER MOD Single : A 1 ASP N :NH3+ 156:sc= 1.21 (180deg=0.739) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.349 -5.470 5.976 1.00 0.15 N ATOM 2 CA ASP A 1 -1.320 -5.352 4.922 1.00 0.11 C ATOM 3 C ASP A 1 -1.033 -3.888 4.586 1.00 0.08 C ATOM 4 O ASP A 1 -0.535 -3.579 3.510 1.00 0.11 O ATOM 5 CB ASP A 1 -1.744 -6.121 3.660 1.00 0.28 C ATOM 6 CG ASP A 1 -1.938 -7.598 3.978 1.00 0.40 C ATOM 7 OD1 ASP A 1 -2.721 -7.843 4.923 1.00 1.44 O ATOM 8 OD2 ASP A 1 -1.266 -8.429 3.339 1.00 1.83 O ATOM 0 H1 ASP A 1 -2.812 -6.398 5.906 1.00 0.15 H new ATOM 0 H2 ASP A 1 -1.902 -5.375 6.910 1.00 0.15 H new ATOM 0 H3 ASP A 1 -3.058 -4.719 5.854 1.00 0.15 H new ATOM 0 HA ASP A 1 -0.401 -5.794 5.306 1.00 0.11 H new ATOM 0 HB2 ASP A 1 -2.670 -5.703 3.266 1.00 0.28 H new ATOM 0 HB3 ASP A 1 -0.987 -6.006 2.885 1.00 0.28 H new ATOM 15 N ARG A 2 -1.301 -2.937 5.492 1.00 0.08 N ATOM 16 CA ARG A 2 -1.231 -1.524 5.147 1.00 0.08 C ATOM 17 C ARG A 2 0.141 -0.979 5.516 1.00 0.09 C ATOM 18 O ARG A 2 0.259 0.084 6.118 1.00 0.13 O ATOM 19 CB ARG A 2 -2.367 -0.753 5.831 1.00 0.15 C ATOM 20 CG ARG A 2 -2.633 0.562 5.085 1.00 0.18 C ATOM 21 CD ARG A 2 -3.684 1.389 5.833 1.00 0.23 C ATOM 22 NE ARG A 2 -3.126 1.992 7.054 1.00 1.81 N ATOM 23 CZ ARG A 2 -3.834 2.434 8.103 1.00 2.67 C ATOM 24 NH1 ARG A 2 -5.160 2.283 8.135 1.00 2.64 N ATOM 25 NH2 ARG A 2 -3.214 3.031 9.122 1.00 4.18 N ATOM 0 H ARG A 2 -1.565 -3.125 6.459 1.00 0.08 H new ATOM 0 HA ARG A 2 -1.362 -1.397 4.072 1.00 0.08 H new ATOM 0 HB2 ARG A 2 -3.272 -1.361 5.847 1.00 0.15 H new ATOM 0 HB3 ARG A 2 -2.104 -0.545 6.868 1.00 0.15 H new ATOM 0 HG2 ARG A 2 -1.708 1.131 4.995 1.00 0.18 H new ATOM 0 HG3 ARG A 2 -2.978 0.351 4.073 1.00 0.18 H new ATOM 0 HD2 ARG A 2 -4.064 2.174 5.179 1.00 0.23 H new ATOM 0 HD3 ARG A 2 -4.531 0.754 6.094 1.00 0.23 H new ATOM 0 HE ARG A 2 -2.111 2.081 7.107 1.00 1.81 H new ATOM 0 HH11 ARG A 2 -5.640 1.829 7.358 1.00 2.64 H new ATOM 0 HH12 ARG A 2 -5.693 2.622 8.936 1.00 2.64 H new ATOM 0 HH21 ARG A 2 -2.201 3.151 9.103 1.00 4.18 H new ATOM 0 HH22 ARG A 2 -3.753 3.367 9.920 1.00 4.18 H new ATOM 39 N VAL A 3 1.173 -1.736 5.159 1.00 0.10 N ATOM 40 CA VAL A 3 2.561 -1.372 5.372 1.00 0.13 C ATOM 41 C VAL A 3 3.159 -0.898 4.056 1.00 0.12 C ATOM 42 O VAL A 3 4.082 -0.089 4.047 1.00 0.15 O ATOM 43 CB VAL A 3 3.305 -2.565 5.998 1.00 0.15 C ATOM 44 CG1 VAL A 3 4.830 -2.465 5.900 1.00 0.21 C ATOM 45 CG2 VAL A 3 2.915 -2.659 7.477 1.00 0.20 C ATOM 0 H VAL A 3 1.060 -2.641 4.703 1.00 0.10 H new ATOM 0 HA VAL A 3 2.654 -0.543 6.074 1.00 0.13 H new ATOM 0 HB VAL A 3 3.012 -3.451 5.436 1.00 0.15 H new ATOM 0 HG11 VAL A 3 5.283 -3.342 6.363 1.00 0.21 H new ATOM 0 HG12 VAL A 3 5.125 -2.415 4.852 1.00 0.21 H new ATOM 0 HG13 VAL A 3 5.170 -1.567 6.416 1.00 0.21 H new ATOM 0 HG21 VAL A 3 3.434 -3.500 7.937 1.00 0.20 H new ATOM 0 HG22 VAL A 3 3.195 -1.737 7.986 1.00 0.20 H new ATOM 0 HG23 VAL A 3 1.838 -2.807 7.561 1.00 0.20 H new ATOM 55 N TYR A 4 2.628 -1.385 2.936 1.00 0.10 N ATOM 56 CA TYR A 4 3.154 -1.078 1.631 1.00 0.13 C ATOM 57 C TYR A 4 1.997 -1.138 0.651 1.00 0.11 C ATOM 58 O TYR A 4 1.733 -2.170 0.044 1.00 0.17 O ATOM 59 CB TYR A 4 4.251 -2.096 1.313 1.00 0.17 C ATOM 60 CG TYR A 4 4.659 -2.135 -0.147 1.00 0.34 C ATOM 61 CD1 TYR A 4 5.132 -0.973 -0.783 1.00 1.93 C ATOM 62 CD2 TYR A 4 4.463 -3.313 -0.891 1.00 2.19 C ATOM 63 CE1 TYR A 4 5.389 -0.984 -2.165 1.00 1.92 C ATOM 64 CE2 TYR A 4 4.716 -3.332 -2.271 1.00 2.32 C ATOM 65 CZ TYR A 4 5.181 -2.162 -2.916 1.00 0.78 C ATOM 66 OH TYR A 4 5.366 -2.142 -4.265 1.00 1.03 O ATOM 0 H TYR A 4 1.818 -2.005 2.921 1.00 0.10 H new ATOM 0 HA TYR A 4 3.599 -0.084 1.574 1.00 0.13 H new ATOM 0 HB2 TYR A 4 5.129 -1.868 1.918 1.00 0.17 H new ATOM 0 HB3 TYR A 4 3.908 -3.087 1.609 1.00 0.17 H new ATOM 0 HD1 TYR A 4 5.298 -0.073 -0.210 1.00 1.93 H new ATOM 0 HD2 TYR A 4 4.116 -4.208 -0.397 1.00 2.19 H new ATOM 0 HE1 TYR A 4 5.746 -0.090 -2.654 1.00 1.92 H new ATOM 0 HE2 TYR A 4 4.556 -4.237 -2.839 1.00 2.32 H new ATOM 0 HH TYR A 4 5.183 -3.032 -4.633 1.00 1.03 H new ATOM 76 N ILE A 5 1.288 -0.020 0.527 1.00 0.08 N ATOM 77 CA ILE A 5 0.194 0.119 -0.412 1.00 0.10 C ATOM 78 C ILE A 5 0.648 1.157 -1.416 1.00 0.12 C ATOM 79 O ILE A 5 1.146 2.213 -1.031 1.00 0.15 O ATOM 80 CB ILE A 5 -1.097 0.549 0.314 1.00 0.11 C ATOM 81 CG1 ILE A 5 -1.497 -0.474 1.385 1.00 0.14 C ATOM 82 CG2 ILE A 5 -2.301 0.764 -0.627 1.00 0.16 C ATOM 83 CD1 ILE A 5 -1.501 -1.908 0.843 1.00 0.16 C ATOM 0 H ILE A 5 1.463 0.818 1.082 1.00 0.08 H new ATOM 0 HA ILE A 5 -0.043 -0.823 -0.906 1.00 0.10 H new ATOM 0 HB ILE A 5 -0.854 1.509 0.769 1.00 0.11 H new ATOM 0 HG12 ILE A 5 -0.806 -0.407 2.225 1.00 0.14 H new ATOM 0 HG13 ILE A 5 -2.488 -0.229 1.767 1.00 0.14 H new ATOM 0 HG21 ILE A 5 -3.171 1.065 -0.042 1.00 0.16 H new ATOM 0 HG22 ILE A 5 -2.063 1.544 -1.350 1.00 0.16 H new ATOM 0 HG23 ILE A 5 -2.521 -0.164 -1.154 1.00 0.16 H new ATOM 0 HD11 ILE A 5 -1.790 -2.596 1.637 1.00 0.16 H new ATOM 0 HD12 ILE A 5 -2.212 -1.984 0.020 1.00 0.16 H new ATOM 0 HD13 ILE A 5 -0.504 -2.165 0.486 1.00 0.16 H new ATOM 95 N HIS A 6 0.450 0.862 -2.697 1.00 0.14 N ATOM 96 CA HIS A 6 0.752 1.779 -3.771 1.00 0.21 C ATOM 97 C HIS A 6 -0.539 2.011 -4.565 1.00 0.27 C ATOM 98 O HIS A 6 -0.772 1.385 -5.593 1.00 0.40 O ATOM 99 CB HIS A 6 1.912 1.208 -4.601 1.00 0.31 C ATOM 100 CG HIS A 6 1.705 -0.206 -5.082 1.00 0.36 C ATOM 101 ND1 HIS A 6 0.890 -0.576 -6.123 1.00 0.38 N ATOM 102 CD2 HIS A 6 2.178 -1.351 -4.502 1.00 0.43 C ATOM 103 CE1 HIS A 6 0.829 -1.911 -6.138 1.00 0.45 C ATOM 104 NE2 HIS A 6 1.618 -2.436 -5.184 1.00 0.48 N ATOM 0 H HIS A 6 0.072 -0.031 -3.013 1.00 0.14 H new ATOM 0 HA HIS A 6 1.089 2.752 -3.413 1.00 0.21 H new ATOM 0 HB2 HIS A 6 2.074 1.852 -5.466 1.00 0.31 H new ATOM 0 HB3 HIS A 6 2.822 1.244 -4.002 1.00 0.31 H new ATOM 0 HD1 HIS A 6 0.416 0.055 -6.769 1.00 0.38 H new ATOM 0 HD2 HIS A 6 2.861 -1.407 -3.667 1.00 0.43 H new ATOM 0 HE1 HIS A 6 0.228 -2.490 -6.823 1.00 0.45 H new ATOM 112 N PRO A 7 -1.444 2.870 -4.087 1.00 0.22 N ATOM 113 CA PRO A 7 -2.677 3.158 -4.797 1.00 0.28 C ATOM 114 C PRO A 7 -2.372 4.152 -5.920 1.00 0.30 C ATOM 115 O PRO A 7 -2.736 5.324 -5.836 1.00 0.51 O ATOM 116 CB PRO A 7 -3.618 3.708 -3.725 1.00 0.30 C ATOM 117 CG PRO A 7 -2.677 4.360 -2.709 1.00 0.25 C ATOM 118 CD PRO A 7 -1.347 3.625 -2.854 1.00 0.19 C ATOM 0 HA PRO A 7 -3.137 2.297 -5.282 1.00 0.28 H new ATOM 0 HB2 PRO A 7 -4.319 4.431 -4.142 1.00 0.30 H new ATOM 0 HB3 PRO A 7 -4.211 2.915 -3.269 1.00 0.30 H new ATOM 0 HG2 PRO A 7 -2.561 5.425 -2.909 1.00 0.25 H new ATOM 0 HG3 PRO A 7 -3.068 4.267 -1.696 1.00 0.25 H new ATOM 0 HD2 PRO A 7 -0.514 4.327 -2.890 1.00 0.19 H new ATOM 0 HD3 PRO A 7 -1.171 2.965 -2.005 1.00 0.19 H new ATOM 126 N PHE A 8 -1.652 3.692 -6.944 1.00 0.23 N ATOM 127 CA PHE A 8 -1.261 4.466 -8.105 1.00 0.32 C ATOM 128 C PHE A 8 -0.967 3.509 -9.256 1.00 1.30 C ATOM 129 O PHE A 8 -0.804 4.018 -10.384 1.00 2.16 O ATOM 130 CB PHE A 8 -0.042 5.340 -7.773 1.00 1.71 C ATOM 131 CG PHE A 8 -0.306 6.810 -8.011 1.00 2.71 C ATOM 132 CD1 PHE A 8 -0.374 7.298 -9.328 1.00 2.96 C ATOM 133 CD2 PHE A 8 -0.525 7.681 -6.928 1.00 4.09 C ATOM 134 CE1 PHE A 8 -0.639 8.659 -9.562 1.00 3.82 C ATOM 135 CE2 PHE A 8 -0.787 9.043 -7.161 1.00 5.03 C ATOM 136 CZ PHE A 8 -0.841 9.532 -8.479 1.00 4.67 C ATOM 137 OXT PHE A 8 -0.892 2.290 -8.973 1.00 2.38 O ATOM 0 H PHE A 8 -1.316 2.730 -6.981 1.00 0.23 H new ATOM 0 HA PHE A 8 -2.069 5.135 -8.401 1.00 0.32 H new ATOM 0 HB2 PHE A 8 0.238 5.188 -6.731 1.00 1.71 H new ATOM 0 HB3 PHE A 8 0.806 5.023 -8.380 1.00 1.71 H new ATOM 0 HD1 PHE A 8 -0.223 6.627 -10.161 1.00 2.96 H new ATOM 0 HD2 PHE A 8 -0.492 7.303 -5.917 1.00 4.09 H new ATOM 0 HE1 PHE A 8 -0.687 9.034 -10.574 1.00 3.82 H new ATOM 0 HE2 PHE A 8 -0.947 9.713 -6.329 1.00 5.03 H new ATOM 0 HZ PHE A 8 -1.038 10.579 -8.659 1.00 4.67 H new TER 147 PHE A 8