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= -0.999 K(o=-1,f=-2.3!) USER MOD Single : A 1 ASP N :NH3+ 166:sc= 1.2 (180deg=0.699) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.324 -5.462 5.994 1.00 0.13 N ATOM 2 CA ASP A 1 -1.308 -5.341 4.925 1.00 0.12 C ATOM 3 C ASP A 1 -1.023 -3.876 4.584 1.00 0.09 C ATOM 4 O ASP A 1 -0.501 -3.574 3.517 1.00 0.12 O ATOM 5 CB ASP A 1 -1.750 -6.106 3.669 1.00 0.28 C ATOM 6 CG ASP A 1 -1.932 -7.583 3.992 1.00 0.40 C ATOM 7 OD1 ASP A 1 -2.726 -7.832 4.927 1.00 1.45 O ATOM 8 OD2 ASP A 1 -1.239 -8.410 3.370 1.00 1.82 O ATOM 0 H1 ASP A 1 -2.667 -6.443 6.038 1.00 0.13 H new ATOM 0 H2 ASP A 1 -1.900 -5.202 6.907 1.00 0.13 H new ATOM 0 H3 ASP A 1 -3.121 -4.826 5.789 1.00 0.13 H new ATOM 0 HA ASP A 1 -0.384 -5.783 5.298 1.00 0.12 H new ATOM 0 HB2 ASP A 1 -2.684 -5.691 3.291 1.00 0.28 H new ATOM 0 HB3 ASP A 1 -1.006 -5.987 2.881 1.00 0.28 H new ATOM 15 N ARG A 2 -1.314 -2.920 5.475 1.00 0.08 N ATOM 16 CA ARG A 2 -1.227 -1.507 5.132 1.00 0.07 C ATOM 17 C ARG A 2 0.151 -0.983 5.523 1.00 0.09 C ATOM 18 O ARG A 2 0.281 0.062 6.150 1.00 0.13 O ATOM 19 CB ARG A 2 -2.365 -0.731 5.804 1.00 0.13 C ATOM 20 CG ARG A 2 -2.556 0.639 5.137 1.00 0.19 C ATOM 21 CD ARG A 2 -3.597 1.444 5.920 1.00 0.28 C ATOM 22 NE ARG A 2 -3.644 2.844 5.473 1.00 1.76 N ATOM 23 CZ ARG A 2 -4.280 3.830 6.118 1.00 2.33 C ATOM 24 NH1 ARG A 2 -5.000 3.561 7.208 1.00 2.14 N ATOM 25 NH2 ARG A 2 -4.193 5.084 5.674 1.00 3.92 N ATOM 0 H ARG A 2 -1.610 -3.105 6.434 1.00 0.08 H new ATOM 0 HA ARG A 2 -1.344 -1.368 4.057 1.00 0.07 H new ATOM 0 HB2 ARG A 2 -3.290 -1.304 5.740 1.00 0.13 H new ATOM 0 HB3 ARG A 2 -2.145 -0.598 6.863 1.00 0.13 H new ATOM 0 HG2 ARG A 2 -1.609 1.178 5.109 1.00 0.19 H new ATOM 0 HG3 ARG A 2 -2.880 0.511 4.104 1.00 0.19 H new ATOM 0 HD2 ARG A 2 -4.579 0.988 5.796 1.00 0.28 H new ATOM 0 HD3 ARG A 2 -3.361 1.408 6.984 1.00 0.28 H new ATOM 0 HE ARG A 2 -3.157 3.081 4.609 1.00 1.76 H new ATOM 0 HH11 ARG A 2 -5.067 2.603 7.551 1.00 2.14 H new ATOM 0 HH12 ARG A 2 -5.484 4.313 7.698 1.00 2.14 H new ATOM 0 HH21 ARG A 2 -3.641 5.293 4.842 1.00 3.92 H new ATOM 0 HH22 ARG A 2 -4.678 5.834 6.166 1.00 3.92 H new ATOM 39 N VAL A 3 1.181 -1.736 5.157 1.00 0.10 N ATOM 40 CA VAL A 3 2.571 -1.378 5.375 1.00 0.13 C ATOM 41 C VAL A 3 3.171 -0.910 4.057 1.00 0.12 C ATOM 42 O VAL A 3 4.100 -0.109 4.045 1.00 0.15 O ATOM 43 CB VAL A 3 3.297 -2.578 6.005 1.00 0.15 C ATOM 44 CG1 VAL A 3 4.823 -2.514 5.889 1.00 0.22 C ATOM 45 CG2 VAL A 3 2.922 -2.661 7.490 1.00 0.20 C ATOM 0 H VAL A 3 1.066 -2.635 4.689 1.00 0.10 H new ATOM 0 HA VAL A 3 2.676 -0.548 6.074 1.00 0.13 H new ATOM 0 HB VAL A 3 2.976 -3.460 5.451 1.00 0.15 H new ATOM 0 HG11 VAL A 3 5.261 -3.396 6.357 1.00 0.22 H new ATOM 0 HG12 VAL A 3 5.107 -2.483 4.837 1.00 0.22 H new ATOM 0 HG13 VAL A 3 5.189 -1.618 6.390 1.00 0.22 H new ATOM 0 HG21 VAL A 3 3.432 -3.509 7.947 1.00 0.20 H new ATOM 0 HG22 VAL A 3 3.223 -1.742 7.993 1.00 0.20 H new ATOM 0 HG23 VAL A 3 1.844 -2.791 7.586 1.00 0.20 H new ATOM 55 N TYR A 4 2.629 -1.390 2.939 1.00 0.10 N ATOM 56 CA TYR A 4 3.145 -1.079 1.630 1.00 0.13 C ATOM 57 C TYR A 4 1.983 -1.146 0.656 1.00 0.12 C ATOM 58 O TYR A 4 1.714 -2.184 0.061 1.00 0.17 O ATOM 59 CB TYR A 4 4.242 -2.095 1.306 1.00 0.18 C ATOM 60 CG TYR A 4 4.642 -2.142 -0.155 1.00 0.35 C ATOM 61 CD1 TYR A 4 5.013 -0.964 -0.830 1.00 1.37 C ATOM 62 CD2 TYR A 4 4.548 -3.355 -0.861 1.00 1.70 C ATOM 63 CE1 TYR A 4 5.276 -0.994 -2.212 1.00 1.37 C ATOM 64 CE2 TYR A 4 4.819 -3.395 -2.238 1.00 1.85 C ATOM 65 CZ TYR A 4 5.186 -2.216 -2.920 1.00 0.80 C ATOM 66 OH TYR A 4 5.410 -2.266 -4.264 1.00 1.04 O ATOM 0 H TYR A 4 1.817 -2.007 2.928 1.00 0.10 H new ATOM 0 HA TYR A 4 3.583 -0.083 1.571 1.00 0.13 H new ATOM 0 HB2 TYR A 4 5.123 -1.863 1.904 1.00 0.18 H new ATOM 0 HB3 TYR A 4 3.903 -3.086 1.609 1.00 0.18 H new ATOM 0 HD1 TYR A 4 5.096 -0.035 -0.286 1.00 1.37 H new ATOM 0 HD2 TYR A 4 4.266 -4.259 -0.342 1.00 1.70 H new ATOM 0 HE1 TYR A 4 5.546 -0.086 -2.731 1.00 1.37 H new ATOM 0 HE2 TYR A 4 4.746 -4.329 -2.775 1.00 1.85 H new ATOM 0 HH TYR A 4 5.305 -3.188 -4.579 1.00 1.04 H new ATOM 76 N ILE A 5 1.277 -0.026 0.521 1.00 0.09 N ATOM 77 CA ILE A 5 0.180 0.110 -0.417 1.00 0.11 C ATOM 78 C ILE A 5 0.636 1.144 -1.422 1.00 0.12 C ATOM 79 O ILE A 5 1.150 2.194 -1.039 1.00 0.16 O ATOM 80 CB ILE A 5 -1.107 0.550 0.307 1.00 0.11 C ATOM 81 CG1 ILE A 5 -1.506 -0.462 1.388 1.00 0.15 C ATOM 82 CG2 ILE A 5 -2.318 0.760 -0.626 1.00 0.16 C ATOM 83 CD1 ILE A 5 -1.518 -1.900 0.857 1.00 0.17 C ATOM 0 H ILE A 5 1.457 0.817 1.067 1.00 0.09 H new ATOM 0 HA ILE A 5 -0.061 -0.835 -0.905 1.00 0.11 H new ATOM 0 HB ILE A 5 -0.857 1.515 0.748 1.00 0.11 H new ATOM 0 HG12 ILE A 5 -0.811 -0.391 2.225 1.00 0.15 H new ATOM 0 HG13 ILE A 5 -2.494 -0.210 1.773 1.00 0.15 H new ATOM 0 HG21 ILE A 5 -3.182 1.068 -0.037 1.00 0.16 H new ATOM 0 HG22 ILE A 5 -2.084 1.533 -1.358 1.00 0.16 H new ATOM 0 HG23 ILE A 5 -2.545 -0.172 -1.143 1.00 0.16 H new ATOM 0 HD11 ILE A 5 -1.806 -2.581 1.658 1.00 0.17 H new ATOM 0 HD12 ILE A 5 -2.233 -1.980 0.038 1.00 0.17 H new ATOM 0 HD13 ILE A 5 -0.523 -2.163 0.497 1.00 0.17 H new ATOM 95 N HIS A 6 0.422 0.856 -2.702 1.00 0.16 N ATOM 96 CA HIS A 6 0.737 1.768 -3.776 1.00 0.22 C ATOM 97 C HIS A 6 -0.550 2.005 -4.574 1.00 0.27 C ATOM 98 O HIS A 6 -0.788 1.372 -5.596 1.00 0.41 O ATOM 99 CB HIS A 6 1.899 1.185 -4.596 1.00 0.32 C ATOM 100 CG HIS A 6 1.676 -0.228 -5.079 1.00 0.38 C ATOM 101 ND1 HIS A 6 0.880 -0.580 -6.142 1.00 0.38 N ATOM 102 CD2 HIS A 6 2.094 -1.383 -4.473 1.00 0.48 C ATOM 103 CE1 HIS A 6 0.772 -1.913 -6.145 1.00 0.49 C ATOM 104 NE2 HIS A 6 1.510 -2.452 -5.161 1.00 0.55 N ATOM 0 H HIS A 6 0.021 -0.027 -3.017 1.00 0.16 H new ATOM 0 HA HIS A 6 1.080 2.741 -3.424 1.00 0.22 H new ATOM 0 HB2 HIS A 6 2.076 1.827 -5.459 1.00 0.32 H new ATOM 0 HB3 HIS A 6 2.804 1.210 -3.989 1.00 0.32 H new ATOM 0 HD1 HIS A 6 0.449 0.060 -6.809 1.00 0.38 H new ATOM 0 HD2 HIS A 6 2.753 -1.455 -3.621 1.00 0.48 H new ATOM 0 HE1 HIS A 6 0.173 -2.479 -6.843 1.00 0.49 H new ATOM 112 N PRO A 7 -1.450 2.875 -4.105 1.00 0.22 N ATOM 113 CA PRO A 7 -2.695 3.143 -4.802 1.00 0.28 C ATOM 114 C PRO A 7 -2.427 4.136 -5.936 1.00 0.32 C ATOM 115 O PRO A 7 -2.878 5.279 -5.886 1.00 0.58 O ATOM 116 CB PRO A 7 -3.626 3.687 -3.716 1.00 0.30 C ATOM 117 CG PRO A 7 -2.673 4.387 -2.744 1.00 0.25 C ATOM 118 CD PRO A 7 -1.351 3.636 -2.875 1.00 0.19 C ATOM 0 HA PRO A 7 -3.146 2.273 -5.279 1.00 0.28 H new ATOM 0 HB2 PRO A 7 -4.360 4.380 -4.127 1.00 0.30 H new ATOM 0 HB3 PRO A 7 -4.182 2.887 -3.227 1.00 0.30 H new ATOM 0 HG2 PRO A 7 -2.555 5.441 -2.997 1.00 0.25 H new ATOM 0 HG3 PRO A 7 -3.051 4.345 -1.722 1.00 0.25 H new ATOM 0 HD2 PRO A 7 -0.510 4.328 -2.910 1.00 0.19 H new ATOM 0 HD3 PRO A 7 -1.188 2.979 -2.021 1.00 0.19 H new ATOM 126 N PHE A 8 -1.650 3.710 -6.933 1.00 0.24 N ATOM 127 CA PHE A 8 -1.237 4.488 -8.087 1.00 0.34 C ATOM 128 C PHE A 8 -0.879 3.520 -9.212 1.00 1.34 C ATOM 129 O PHE A 8 -0.708 4.011 -10.347 1.00 2.18 O ATOM 130 CB PHE A 8 -0.039 5.379 -7.723 1.00 1.74 C ATOM 131 CG PHE A 8 -0.305 6.849 -7.960 1.00 2.76 C ATOM 132 CD1 PHE A 8 -0.953 7.614 -6.974 1.00 4.16 C ATOM 133 CD2 PHE A 8 0.065 7.448 -9.178 1.00 3.31 C ATOM 134 CE1 PHE A 8 -1.223 8.975 -7.199 1.00 5.08 C ATOM 135 CE2 PHE A 8 -0.196 8.812 -9.399 1.00 4.14 C ATOM 136 CZ PHE A 8 -0.841 9.576 -8.410 1.00 4.72 C ATOM 137 OXT PHE A 8 -0.761 2.311 -8.902 1.00 2.43 O ATOM 0 H PHE A 8 -1.275 2.761 -6.952 1.00 0.24 H new ATOM 0 HA PHE A 8 -2.045 5.142 -8.414 1.00 0.34 H new ATOM 0 HB2 PHE A 8 0.216 5.226 -6.674 1.00 1.74 H new ATOM 0 HB3 PHE A 8 0.827 5.072 -8.310 1.00 1.74 H new ATOM 0 HD1 PHE A 8 -1.244 7.154 -6.041 1.00 4.16 H new ATOM 0 HD2 PHE A 8 0.550 6.860 -9.943 1.00 3.31 H new ATOM 0 HE1 PHE A 8 -1.724 9.559 -6.441 1.00 5.08 H new ATOM 0 HE2 PHE A 8 0.099 9.274 -10.330 1.00 4.14 H new ATOM 0 HZ PHE A 8 -1.042 10.623 -8.581 1.00 4.72 H new