USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 137 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 PHE N :NH3+ -144:sc= 0.292 (180deg=0.00809) USER MOD Single : A 4 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00145) USER MOD Single : A 8 LYS NZ :NH3+ -167:sc= -0.0027 (180deg=-0.125) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.126 -0.700 -0.091 1.00 33.45 N ATOM 2 CA PHE A 1 1.949 -0.543 -1.284 1.00 13.40 C ATOM 3 C PHE A 1 3.379 -0.162 -0.912 1.00 14.50 C ATOM 4 O PHE A 1 3.677 0.114 0.251 1.00 45.22 O ATOM 5 CB PHE A 1 1.349 0.521 -2.206 1.00 11.01 C ATOM 6 CG PHE A 1 1.372 1.904 -1.621 1.00 4.04 C ATOM 7 CD1 PHE A 1 0.255 2.420 -0.984 1.00 44.40 C ATOM 8 CD2 PHE A 1 2.512 2.688 -1.707 1.00 54.05 C ATOM 9 CE1 PHE A 1 0.274 3.693 -0.444 1.00 32.41 C ATOM 10 CE2 PHE A 1 2.536 3.961 -1.169 1.00 21.41 C ATOM 11 CZ PHE A 1 1.415 4.464 -0.538 1.00 5.05 C ATOM 0 H1 PHE A 1 0.448 -1.475 -0.237 1.00 33.45 H new ATOM 0 H2 PHE A 1 1.734 -0.921 0.723 1.00 33.45 H new ATOM 0 H3 PHE A 1 0.609 0.183 0.093 1.00 33.45 H new ATOM 0 HA PHE A 1 1.971 -1.498 -1.808 1.00 13.40 H new ATOM 0 HB2 PHE A 1 1.897 0.525 -3.148 1.00 11.01 H new ATOM 0 HB3 PHE A 1 0.319 0.250 -2.438 1.00 11.01 H new ATOM 0 HD1 PHE A 1 -0.641 1.821 -0.908 1.00 44.40 H new ATOM 0 HD2 PHE A 1 3.391 2.300 -2.200 1.00 54.05 H new ATOM 0 HE1 PHE A 1 -0.603 4.083 0.051 1.00 32.41 H new ATOM 0 HE2 PHE A 1 3.430 4.562 -1.242 1.00 21.41 H new ATOM 0 HZ PHE A 1 1.431 5.459 -0.119 1.00 5.05 H new ATOM 21 N LEU A 2 4.259 -0.149 -1.907 1.00 12.11 N ATOM 22 CA LEU A 2 5.658 0.198 -1.686 1.00 25.32 C ATOM 23 C LEU A 2 6.038 1.453 -2.465 1.00 3.04 C ATOM 24 O LEU A 2 5.391 1.826 -3.443 1.00 74.11 O ATOM 25 CB LEU A 2 6.563 -0.965 -2.097 1.00 44.14 C ATOM 26 CG LEU A 2 6.728 -2.084 -1.068 1.00 43.14 C ATOM 27 CD1 LEU A 2 7.363 -1.548 0.206 1.00 62.35 C ATOM 28 CD2 LEU A 2 5.385 -2.732 -0.765 1.00 63.04 C ATOM 0 H LEU A 2 4.028 -0.375 -2.875 1.00 12.11 H new ATOM 0 HA LEU A 2 5.793 0.398 -0.623 1.00 25.32 H new ATOM 0 HB2 LEU A 2 6.168 -1.399 -3.016 1.00 44.14 H new ATOM 0 HB3 LEU A 2 7.550 -0.566 -2.331 1.00 44.14 H new ATOM 0 HG LEU A 2 7.389 -2.843 -1.487 1.00 43.14 H new ATOM 0 HD11 LEU A 2 7.473 -2.358 0.927 1.00 62.35 H new ATOM 0 HD12 LEU A 2 8.344 -1.132 -0.024 1.00 62.35 H new ATOM 0 HD13 LEU A 2 6.728 -0.769 0.629 1.00 62.35 H new ATOM 0 HD21 LEU A 2 5.522 -3.526 -0.031 1.00 63.04 H new ATOM 0 HD22 LEU A 2 4.701 -1.983 -0.366 1.00 63.04 H new ATOM 0 HD23 LEU A 2 4.969 -3.152 -1.681 1.00 63.04 H new ATOM 40 N PRO A 3 7.115 2.121 -2.023 1.00 73.43 N ATOM 41 CA PRO A 3 7.607 3.343 -2.666 1.00 71.52 C ATOM 42 C PRO A 3 8.216 3.071 -4.038 1.00 11.04 C ATOM 43 O PRO A 3 8.027 3.844 -4.977 1.00 15.22 O ATOM 44 CB PRO A 3 8.678 3.847 -1.696 1.00 12.21 C ATOM 45 CG PRO A 3 9.138 2.629 -0.972 1.00 75.01 C ATOM 46 CD PRO A 3 7.934 1.734 -0.863 1.00 25.51 C ATOM 0 HA PRO A 3 6.806 4.059 -2.848 1.00 71.52 H new ATOM 0 HB2 PRO A 3 9.500 4.325 -2.228 1.00 12.21 H new ATOM 0 HB3 PRO A 3 8.271 4.587 -1.007 1.00 12.21 H new ATOM 0 HG2 PRO A 3 9.945 2.134 -1.513 1.00 75.01 H new ATOM 0 HG3 PRO A 3 9.526 2.884 0.014 1.00 75.01 H new ATOM 0 HD2 PRO A 3 8.212 0.681 -0.901 1.00 25.51 H new ATOM 0 HD3 PRO A 3 7.401 1.890 0.075 1.00 25.51 H new ATOM 54 N LYS A 4 8.948 1.968 -4.147 1.00 30.43 N ATOM 55 CA LYS A 4 9.584 1.592 -5.404 1.00 1.12 C ATOM 56 C LYS A 4 8.540 1.319 -6.482 1.00 31.13 C ATOM 57 O LYS A 4 8.633 1.837 -7.595 1.00 2.33 O ATOM 58 CB LYS A 4 10.463 0.355 -5.205 1.00 11.00 C ATOM 59 CG LYS A 4 11.703 0.618 -4.369 1.00 3.21 C ATOM 60 CD LYS A 4 12.777 1.330 -5.174 1.00 5.43 C ATOM 61 CE LYS A 4 13.542 0.362 -6.062 1.00 64.44 C ATOM 62 NZ LYS A 4 14.559 -0.411 -5.295 1.00 55.21 N ATOM 0 H LYS A 4 9.116 1.318 -3.379 1.00 30.43 H new ATOM 0 HA LYS A 4 10.208 2.425 -5.730 1.00 1.12 H new ATOM 0 HB2 LYS A 4 9.872 -0.427 -4.728 1.00 11.00 H new ATOM 0 HB3 LYS A 4 10.767 -0.025 -6.180 1.00 11.00 H new ATOM 0 HG2 LYS A 4 11.437 1.222 -3.502 1.00 3.21 H new ATOM 0 HG3 LYS A 4 12.096 -0.326 -3.992 1.00 3.21 H new ATOM 0 HD2 LYS A 4 12.319 2.105 -5.789 1.00 5.43 H new ATOM 0 HD3 LYS A 4 13.470 1.829 -4.497 1.00 5.43 H new ATOM 0 HE2 LYS A 4 12.842 -0.328 -6.534 1.00 64.44 H new ATOM 0 HE3 LYS A 4 14.034 0.915 -6.862 1.00 64.44 H new ATOM 0 HZ1 LYS A 4 15.070 -1.047 -5.940 1.00 55.21 H new ATOM 0 HZ2 LYS A 4 15.232 0.246 -4.851 1.00 55.21 H new ATOM 0 HZ3 LYS A 4 14.086 -0.972 -4.558 1.00 55.21 H new ATOM 76 N ILE A 5 7.546 0.504 -6.144 1.00 25.15 N ATOM 77 CA ILE A 5 6.484 0.165 -7.082 1.00 50.01 C ATOM 78 C ILE A 5 5.573 1.361 -7.337 1.00 44.30 C ATOM 79 O ILE A 5 5.058 1.539 -8.442 1.00 11.05 O ATOM 80 CB ILE A 5 5.634 -1.013 -6.569 1.00 42.42 C ATOM 81 CG1 ILE A 5 5.020 -0.673 -5.209 1.00 43.25 C ATOM 82 CG2 ILE A 5 6.479 -2.274 -6.475 1.00 24.05 C ATOM 83 CD1 ILE A 5 3.641 -0.059 -5.306 1.00 21.24 C ATOM 0 H ILE A 5 7.455 0.066 -5.227 1.00 25.15 H new ATOM 0 HA ILE A 5 6.968 -0.126 -8.014 1.00 50.01 H new ATOM 0 HB ILE A 5 4.825 -1.194 -7.277 1.00 42.42 H new ATOM 0 HG12 ILE A 5 4.964 -1.580 -4.608 1.00 43.25 H new ATOM 0 HG13 ILE A 5 5.680 0.017 -4.684 1.00 43.25 H new ATOM 0 HG21 ILE A 5 5.865 -3.097 -6.111 1.00 24.05 H new ATOM 0 HG22 ILE A 5 6.872 -2.523 -7.461 1.00 24.05 H new ATOM 0 HG23 ILE A 5 7.307 -2.107 -5.786 1.00 24.05 H new ATOM 0 HD11 ILE A 5 3.267 0.156 -4.305 1.00 21.24 H new ATOM 0 HD12 ILE A 5 3.694 0.866 -5.880 1.00 21.24 H new ATOM 0 HD13 ILE A 5 2.966 -0.756 -5.803 1.00 21.24 H new ATOM 95 N LEU A 6 5.381 2.181 -6.309 1.00 72.43 N ATOM 96 CA LEU A 6 4.534 3.363 -6.422 1.00 35.14 C ATOM 97 C LEU A 6 5.177 4.410 -7.325 1.00 2.35 C ATOM 98 O LEU A 6 4.564 4.878 -8.285 1.00 23.54 O ATOM 99 CB LEU A 6 4.270 3.959 -5.038 1.00 34.23 C ATOM 100 CG LEU A 6 3.787 5.410 -5.013 1.00 21.55 C ATOM 101 CD1 LEU A 6 2.487 5.553 -5.788 1.00 13.11 C ATOM 102 CD2 LEU A 6 3.611 5.888 -3.579 1.00 10.12 C ATOM 0 H LEU A 6 5.800 2.049 -5.389 1.00 72.43 H new ATOM 0 HA LEU A 6 3.587 3.059 -6.867 1.00 35.14 H new ATOM 0 HB2 LEU A 6 3.527 3.341 -4.534 1.00 34.23 H new ATOM 0 HB3 LEU A 6 5.188 3.893 -4.455 1.00 34.23 H new ATOM 0 HG LEU A 6 4.542 6.033 -5.493 1.00 21.55 H new ATOM 0 HD11 LEU A 6 2.159 6.592 -5.759 1.00 13.11 H new ATOM 0 HD12 LEU A 6 2.645 5.251 -6.823 1.00 13.11 H new ATOM 0 HD13 LEU A 6 1.723 4.919 -5.338 1.00 13.11 H new ATOM 0 HD21 LEU A 6 3.267 6.922 -3.580 1.00 10.12 H new ATOM 0 HD22 LEU A 6 2.876 5.261 -3.074 1.00 10.12 H new ATOM 0 HD23 LEU A 6 4.564 5.823 -3.054 1.00 10.12 H new ATOM 114 N ARG A 7 6.417 4.773 -7.011 1.00 73.11 N ATOM 115 CA ARG A 7 7.144 5.764 -7.795 1.00 10.23 C ATOM 116 C ARG A 7 7.127 5.404 -9.277 1.00 54.45 C ATOM 117 O ARG A 7 6.922 6.265 -10.134 1.00 70.31 O ATOM 118 CB ARG A 7 8.588 5.875 -7.303 1.00 22.23 C ATOM 119 CG ARG A 7 9.230 7.221 -7.597 1.00 24.34 C ATOM 120 CD ARG A 7 8.693 8.307 -6.678 1.00 54.04 C ATOM 121 NE ARG A 7 9.429 9.560 -6.823 1.00 31.11 N ATOM 122 CZ ARG A 7 9.360 10.558 -5.949 1.00 55.11 C ATOM 123 NH1 ARG A 7 8.592 10.450 -4.874 1.00 34.03 N ATOM 124 NH2 ARG A 7 10.060 11.667 -6.150 1.00 12.11 N ATOM 0 H ARG A 7 6.938 4.396 -6.220 1.00 73.11 H new ATOM 0 HA ARG A 7 6.648 6.726 -7.667 1.00 10.23 H new ATOM 0 HB2 ARG A 7 8.611 5.698 -6.228 1.00 22.23 H new ATOM 0 HB3 ARG A 7 9.183 5.089 -7.768 1.00 22.23 H new ATOM 0 HG2 ARG A 7 10.311 7.144 -7.478 1.00 24.34 H new ATOM 0 HG3 ARG A 7 9.043 7.496 -8.635 1.00 24.34 H new ATOM 0 HD2 ARG A 7 7.639 8.478 -6.897 1.00 54.04 H new ATOM 0 HD3 ARG A 7 8.753 7.969 -5.644 1.00 54.04 H new ATOM 0 HE ARG A 7 10.029 9.675 -7.640 1.00 31.11 H new ATOM 0 HH11 ARG A 7 8.052 9.599 -4.716 1.00 34.03 H new ATOM 0 HH12 ARG A 7 8.541 11.218 -4.205 1.00 34.03 H new ATOM 0 HH21 ARG A 7 10.652 11.754 -6.976 1.00 12.11 H new ATOM 0 HH22 ARG A 7 10.006 12.433 -5.478 1.00 12.11 H new ATOM 138 N LYS A 8 7.343 4.127 -9.574 1.00 4.43 N ATOM 139 CA LYS A 8 7.352 3.652 -10.952 1.00 62.00 C ATOM 140 C LYS A 8 6.106 4.120 -11.697 1.00 43.21 C ATOM 141 O LYS A 8 6.189 4.580 -12.836 1.00 44.22 O ATOM 142 CB LYS A 8 7.436 2.124 -10.986 1.00 13.33 C ATOM 143 CG LYS A 8 8.197 1.583 -12.183 1.00 44.02 C ATOM 144 CD LYS A 8 7.325 1.543 -13.427 1.00 25.41 C ATOM 145 CE LYS A 8 6.406 0.331 -13.424 1.00 65.42 C ATOM 146 NZ LYS A 8 7.151 -0.931 -13.693 1.00 41.43 N ATOM 0 H LYS A 8 7.514 3.402 -8.878 1.00 4.43 H new ATOM 0 HA LYS A 8 8.228 4.069 -11.448 1.00 62.00 H new ATOM 0 HB2 LYS A 8 7.917 1.775 -10.072 1.00 13.33 H new ATOM 0 HB3 LYS A 8 6.426 1.713 -10.992 1.00 13.33 H new ATOM 0 HG2 LYS A 8 9.072 2.206 -12.371 1.00 44.02 H new ATOM 0 HG3 LYS A 8 8.561 0.580 -11.961 1.00 44.02 H new ATOM 0 HD2 LYS A 8 6.728 2.453 -13.484 1.00 25.41 H new ATOM 0 HD3 LYS A 8 7.957 1.520 -14.315 1.00 25.41 H new ATOM 0 HE2 LYS A 8 5.904 0.258 -12.459 1.00 65.42 H new ATOM 0 HE3 LYS A 8 5.630 0.462 -14.178 1.00 65.42 H new ATOM 0 HZ1 LYS A 8 6.476 -1.695 -13.901 1.00 41.43 H new ATOM 0 HZ2 LYS A 8 7.782 -0.795 -14.509 1.00 41.43 H new ATOM 0 HZ3 LYS A 8 7.716 -1.186 -12.858 1.00 41.43 H new ATOM 160 N ILE A 9 4.954 4.001 -11.047 1.00 12.14 N ATOM 161 CA ILE A 9 3.692 4.415 -11.647 1.00 71.23 C ATOM 162 C ILE A 9 3.689 5.910 -11.944 1.00 53.55 C ATOM 163 O ILE A 9 3.229 6.344 -13.001 1.00 73.41 O ATOM 164 CB ILE A 9 2.498 4.082 -10.734 1.00 34.23 C ATOM 165 CG1 ILE A 9 2.522 2.602 -10.345 1.00 55.13 C ATOM 166 CG2 ILE A 9 1.188 4.433 -11.425 1.00 23.44 C ATOM 167 CD1 ILE A 9 2.416 1.665 -11.528 1.00 43.12 C ATOM 0 H ILE A 9 4.868 3.621 -10.104 1.00 12.14 H new ATOM 0 HA ILE A 9 3.590 3.861 -12.580 1.00 71.23 H new ATOM 0 HB ILE A 9 2.578 4.678 -9.825 1.00 34.23 H new ATOM 0 HG12 ILE A 9 3.446 2.391 -9.806 1.00 55.13 H new ATOM 0 HG13 ILE A 9 1.700 2.402 -9.658 1.00 55.13 H new ATOM 0 HG21 ILE A 9 0.353 4.192 -10.767 1.00 23.44 H new ATOM 0 HG22 ILE A 9 1.172 5.498 -11.655 1.00 23.44 H new ATOM 0 HG23 ILE A 9 1.099 3.861 -12.348 1.00 23.44 H new ATOM 0 HD11 ILE A 9 2.439 0.633 -11.178 1.00 43.12 H new ATOM 0 HD12 ILE A 9 1.479 1.848 -12.055 1.00 43.12 H new ATOM 0 HD13 ILE A 9 3.253 1.838 -12.205 1.00 43.12 H new ATOM 179 N VAL A 10 4.207 6.696 -11.006 1.00 31.04 N ATOM 180 CA VAL A 10 4.267 8.144 -11.167 1.00 71.35 C ATOM 181 C VAL A 10 5.069 8.525 -12.407 1.00 12.33 C ATOM 182 O VAL A 10 4.604 9.297 -13.246 1.00 2.12 O ATOM 183 CB VAL A 10 4.895 8.821 -9.935 1.00 34.23 C ATOM 184 CG1 VAL A 10 4.852 10.335 -10.077 1.00 61.41 C ATOM 185 CG2 VAL A 10 4.185 8.377 -8.664 1.00 62.54 C ATOM 0 H VAL A 10 4.592 6.354 -10.125 1.00 31.04 H new ATOM 0 HA VAL A 10 3.241 8.493 -11.279 1.00 71.35 H new ATOM 0 HB VAL A 10 5.939 8.516 -9.867 1.00 34.23 H new ATOM 0 HG11 VAL A 10 5.300 10.796 -9.197 1.00 61.41 H new ATOM 0 HG12 VAL A 10 5.408 10.633 -10.966 1.00 61.41 H new ATOM 0 HG13 VAL A 10 3.817 10.662 -10.170 1.00 61.41 H new ATOM 0 HG21 VAL A 10 4.642 8.865 -7.803 1.00 62.54 H new ATOM 0 HG22 VAL A 10 3.132 8.652 -8.721 1.00 62.54 H new ATOM 0 HG23 VAL A 10 4.273 7.296 -8.557 1.00 62.54 H new ATOM 195 N ARG A 11 6.275 7.979 -12.515 1.00 44.12 N ATOM 196 CA ARG A 11 7.143 8.263 -13.652 1.00 60.21 C ATOM 197 C ARG A 11 6.420 7.993 -14.968 1.00 60.24 C ATOM 198 O ARG A 11 6.363 8.855 -15.845 1.00 20.12 O ATOM 199 CB ARG A 11 8.415 7.417 -13.574 1.00 21.43 C ATOM 200 CG ARG A 11 9.596 8.021 -14.316 1.00 55.41 C ATOM 201 CD ARG A 11 9.464 7.833 -15.819 1.00 51.13 C ATOM 202 NE ARG A 11 10.652 8.291 -16.534 1.00 63.43 N ATOM 203 CZ ARG A 11 10.694 8.472 -17.850 1.00 22.34 C ATOM 204 NH1 ARG A 11 9.619 8.236 -18.589 1.00 65.23 N ATOM 205 NH2 ARG A 11 11.813 8.890 -18.428 1.00 10.35 N ATOM 0 H ARG A 11 6.674 7.338 -11.830 1.00 44.12 H new ATOM 0 HA ARG A 11 7.414 9.318 -13.616 1.00 60.21 H new ATOM 0 HB2 ARG A 11 8.686 7.280 -12.527 1.00 21.43 H new ATOM 0 HB3 ARG A 11 8.208 6.427 -13.982 1.00 21.43 H new ATOM 0 HG2 ARG A 11 9.667 9.084 -14.086 1.00 55.41 H new ATOM 0 HG3 ARG A 11 10.520 7.558 -13.970 1.00 55.41 H new ATOM 0 HD2 ARG A 11 9.292 6.779 -16.039 1.00 51.13 H new ATOM 0 HD3 ARG A 11 8.592 8.380 -16.178 1.00 51.13 H new ATOM 0 HE ARG A 11 11.496 8.482 -15.994 1.00 63.43 H new ATOM 0 HH11 ARG A 11 8.757 7.915 -18.148 1.00 65.23 H new ATOM 0 HH12 ARG A 11 9.654 8.376 -19.599 1.00 65.23 H new ATOM 0 HH21 ARG A 11 12.642 9.073 -17.862 1.00 10.35 H new ATOM 0 HH22 ARG A 11 11.844 9.029 -19.438 1.00 10.35 H new ATOM 219 N ALA A 12 5.870 6.790 -15.100 1.00 12.25 N ATOM 220 CA ALA A 12 5.150 6.407 -16.308 1.00 14.35 C ATOM 221 C ALA A 12 3.969 7.338 -16.561 1.00 14.11 C ATOM 222 O ALA A 12 3.775 7.823 -17.677 1.00 20.33 O ATOM 223 CB ALA A 12 4.675 4.965 -16.204 1.00 51.42 C ATOM 0 H ALA A 12 5.910 6.064 -14.385 1.00 12.25 H new ATOM 0 HA ALA A 12 5.834 6.493 -17.152 1.00 14.35 H new ATOM 0 HB1 ALA A 12 4.139 4.692 -17.113 1.00 51.42 H new ATOM 0 HB2 ALA A 12 5.535 4.307 -16.078 1.00 51.42 H new ATOM 0 HB3 ALA A 12 4.011 4.862 -15.346 1.00 51.42 H new ATOM 229 N LEU A 13 3.181 7.584 -15.520 1.00 21.24 N ATOM 230 CA LEU A 13 2.018 8.457 -15.630 1.00 35.24 C ATOM 231 C LEU A 13 2.418 9.835 -16.147 1.00 34.12 C ATOM 232 O LEU A 13 1.775 10.384 -17.041 1.00 71.04 O ATOM 233 CB LEU A 13 1.325 8.590 -14.272 1.00 4.20 C ATOM 234 CG LEU A 13 0.248 7.550 -13.962 1.00 64.25 C ATOM 235 CD1 LEU A 13 -0.098 7.564 -12.482 1.00 10.42 C ATOM 236 CD2 LEU A 13 -0.994 7.801 -14.805 1.00 65.12 C ATOM 0 H LEU A 13 3.327 7.191 -14.590 1.00 21.24 H new ATOM 0 HA LEU A 13 1.325 8.010 -16.342 1.00 35.24 H new ATOM 0 HB2 LEU A 13 2.085 8.540 -13.492 1.00 4.20 H new ATOM 0 HB3 LEU A 13 0.873 9.580 -14.213 1.00 4.20 H new ATOM 0 HG LEU A 13 0.640 6.564 -14.212 1.00 64.25 H new ATOM 0 HD11 LEU A 13 -0.866 6.817 -12.281 1.00 10.42 H new ATOM 0 HD12 LEU A 13 0.793 7.334 -11.898 1.00 10.42 H new ATOM 0 HD13 LEU A 13 -0.469 8.550 -12.205 1.00 10.42 H new ATOM 0 HD21 LEU A 13 -1.750 7.051 -14.571 1.00 65.12 H new ATOM 0 HD22 LEU A 13 -1.388 8.794 -14.586 1.00 65.12 H new ATOM 0 HD23 LEU A 13 -0.735 7.738 -15.862 1.00 65.12 H new TER 248 LEU A 13