USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 115 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+ -140:sc= 0.0573 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.784 -0.299 0.101 1.00 53.24 N ATOM 2 CA PHE A 1 2.493 -0.309 -1.174 1.00 20.15 C ATOM 3 C PHE A 1 1.552 -0.676 -2.317 1.00 72.30 C ATOM 4 O PHE A 1 0.393 -1.029 -2.094 1.00 20.33 O ATOM 5 CB PHE A 1 3.661 -1.296 -1.123 1.00 5.31 C ATOM 6 CG PHE A 1 3.395 -2.578 -1.858 1.00 22.44 C ATOM 7 CD1 PHE A 1 2.594 -3.560 -1.297 1.00 11.12 C ATOM 8 CD2 PHE A 1 3.946 -2.803 -3.109 1.00 53.51 C ATOM 9 CE1 PHE A 1 2.348 -4.741 -1.970 1.00 60.34 C ATOM 10 CE2 PHE A 1 3.703 -3.982 -3.788 1.00 0.02 C ATOM 11 CZ PHE A 1 2.902 -4.952 -3.218 1.00 22.20 C ATOM 0 H1 PHE A 1 2.112 0.504 0.674 1.00 53.24 H new ATOM 0 H2 PHE A 1 0.762 -0.207 -0.071 1.00 53.24 H new ATOM 0 H3 PHE A 1 1.971 -1.187 0.609 1.00 53.24 H new ATOM 0 HA PHE A 1 2.880 0.694 -1.354 1.00 20.15 H new ATOM 0 HB2 PHE A 1 4.546 -0.821 -1.546 1.00 5.31 H new ATOM 0 HB3 PHE A 1 3.888 -1.524 -0.082 1.00 5.31 H new ATOM 0 HD1 PHE A 1 2.157 -3.400 -0.322 1.00 11.12 H new ATOM 0 HD2 PHE A 1 4.573 -2.048 -3.559 1.00 53.51 H new ATOM 0 HE1 PHE A 1 1.723 -5.499 -1.521 1.00 60.34 H new ATOM 0 HE2 PHE A 1 4.139 -4.145 -4.763 1.00 0.02 H new ATOM 0 HZ PHE A 1 2.709 -5.874 -3.747 1.00 22.20 H new ATOM 21 N LEU A 2 2.058 -0.590 -3.542 1.00 73.13 N ATOM 22 CA LEU A 2 1.263 -0.913 -4.723 1.00 1.55 C ATOM 23 C LEU A 2 1.749 -2.205 -5.370 1.00 23.32 C ATOM 24 O LEU A 2 2.861 -2.287 -5.893 1.00 0.33 O ATOM 25 CB LEU A 2 1.328 0.233 -5.734 1.00 11.32 C ATOM 26 CG LEU A 2 0.168 1.229 -5.696 1.00 33.44 C ATOM 27 CD1 LEU A 2 0.433 2.319 -4.669 1.00 21.31 C ATOM 28 CD2 LEU A 2 -0.061 1.835 -7.073 1.00 23.43 C ATOM 0 H LEU A 2 3.015 -0.300 -3.744 1.00 73.13 H new ATOM 0 HA LEU A 2 0.229 -1.053 -4.408 1.00 1.55 H new ATOM 0 HB2 LEU A 2 2.256 0.781 -5.573 1.00 11.32 H new ATOM 0 HB3 LEU A 2 1.380 -0.195 -6.735 1.00 11.32 H new ATOM 0 HG LEU A 2 -0.735 0.694 -5.402 1.00 33.44 H new ATOM 0 HD11 LEU A 2 -0.403 3.018 -4.656 1.00 21.31 H new ATOM 0 HD12 LEU A 2 0.545 1.870 -3.682 1.00 21.31 H new ATOM 0 HD13 LEU A 2 1.347 2.851 -4.931 1.00 21.31 H new ATOM 0 HD21 LEU A 2 -0.890 2.541 -7.026 1.00 23.43 H new ATOM 0 HD22 LEU A 2 0.841 2.355 -7.396 1.00 23.43 H new ATOM 0 HD23 LEU A 2 -0.298 1.044 -7.784 1.00 23.43 H new ATOM 40 N PRO A 3 0.897 -3.241 -5.337 1.00 43.30 N ATOM 41 CA PRO A 3 1.217 -4.548 -5.918 1.00 42.24 C ATOM 42 C PRO A 3 1.265 -4.509 -7.442 1.00 54.40 C ATOM 43 O PRO A 3 1.513 -5.525 -8.092 1.00 45.10 O ATOM 44 CB PRO A 3 0.067 -5.439 -5.442 1.00 4.11 C ATOM 45 CG PRO A 3 -1.065 -4.501 -5.202 1.00 43.33 C ATOM 46 CD PRO A 3 -0.444 -3.215 -4.730 1.00 52.13 C ATOM 0 HA PRO A 3 2.202 -4.900 -5.612 1.00 42.24 H new ATOM 0 HB2 PRO A 3 -0.191 -6.187 -6.192 1.00 4.11 H new ATOM 0 HB3 PRO A 3 0.334 -5.978 -4.533 1.00 4.11 H new ATOM 0 HG2 PRO A 3 -1.642 -4.344 -6.113 1.00 43.33 H new ATOM 0 HG3 PRO A 3 -1.751 -4.900 -4.455 1.00 43.33 H new ATOM 0 HD2 PRO A 3 -1.017 -2.348 -5.058 1.00 52.13 H new ATOM 0 HD3 PRO A 3 -0.392 -3.169 -3.642 1.00 52.13 H new ATOM 54 N LEU A 4 1.025 -3.330 -8.007 1.00 30.25 N ATOM 55 CA LEU A 4 1.041 -3.158 -9.455 1.00 70.41 C ATOM 56 C LEU A 4 2.418 -2.710 -9.935 1.00 73.42 C ATOM 57 O LEU A 4 2.791 -2.944 -11.085 1.00 41.11 O ATOM 58 CB LEU A 4 -0.017 -2.138 -9.879 1.00 44.21 C ATOM 59 CG LEU A 4 -1.448 -2.428 -9.427 1.00 54.41 C ATOM 60 CD1 LEU A 4 -2.410 -1.404 -10.010 1.00 42.24 C ATOM 61 CD2 LEU A 4 -1.859 -3.837 -9.828 1.00 52.12 C ATOM 0 H LEU A 4 0.817 -2.479 -7.484 1.00 30.25 H new ATOM 0 HA LEU A 4 0.813 -4.120 -9.913 1.00 70.41 H new ATOM 0 HB2 LEU A 4 0.274 -1.161 -9.493 1.00 44.21 H new ATOM 0 HB3 LEU A 4 -0.008 -2.066 -10.967 1.00 44.21 H new ATOM 0 HG LEU A 4 -1.487 -2.355 -8.340 1.00 54.41 H new ATOM 0 HD11 LEU A 4 -3.424 -1.627 -9.677 1.00 42.24 H new ATOM 0 HD12 LEU A 4 -2.128 -0.407 -9.673 1.00 42.24 H new ATOM 0 HD13 LEU A 4 -2.368 -1.444 -11.098 1.00 42.24 H new ATOM 0 HD21 LEU A 4 -2.881 -4.026 -9.498 1.00 52.12 H new ATOM 0 HD22 LEU A 4 -1.803 -3.938 -10.912 1.00 52.12 H new ATOM 0 HD23 LEU A 4 -1.188 -4.558 -9.362 1.00 52.12 H new ATOM 73 N ILE A 5 3.168 -2.068 -9.047 1.00 23.14 N ATOM 74 CA ILE A 5 4.505 -1.591 -9.379 1.00 52.20 C ATOM 75 C ILE A 5 5.472 -2.754 -9.569 1.00 64.00 C ATOM 76 O ILE A 5 6.345 -2.714 -10.436 1.00 33.43 O ATOM 77 CB ILE A 5 5.055 -0.653 -8.288 1.00 41.14 C ATOM 78 CG1 ILE A 5 5.712 -1.465 -7.170 1.00 75.22 C ATOM 79 CG2 ILE A 5 3.942 0.222 -7.732 1.00 2.25 C ATOM 80 CD1 ILE A 5 6.114 -0.632 -5.974 1.00 14.52 C ATOM 0 H ILE A 5 2.873 -1.866 -8.092 1.00 23.14 H new ATOM 0 HA ILE A 5 4.419 -1.037 -10.314 1.00 52.20 H new ATOM 0 HB ILE A 5 5.811 -0.006 -8.733 1.00 41.14 H new ATOM 0 HG12 ILE A 5 5.023 -2.244 -6.845 1.00 75.22 H new ATOM 0 HG13 ILE A 5 6.595 -1.966 -7.567 1.00 75.22 H new ATOM 0 HG21 ILE A 5 4.346 0.879 -6.962 1.00 2.25 H new ATOM 0 HG22 ILE A 5 3.516 0.823 -8.535 1.00 2.25 H new ATOM 0 HG23 ILE A 5 3.165 -0.409 -7.300 1.00 2.25 H new ATOM 0 HD11 ILE A 5 6.573 -1.273 -5.222 1.00 14.52 H new ATOM 0 HD12 ILE A 5 6.828 0.131 -6.285 1.00 14.52 H new ATOM 0 HD13 ILE A 5 5.231 -0.152 -5.552 1.00 14.52 H new ATOM 92 N GLY A 6 5.310 -3.791 -8.753 1.00 24.12 N ATOM 93 CA GLY A 6 6.175 -4.952 -8.848 1.00 65.42 C ATOM 94 C GLY A 6 5.749 -5.905 -9.948 1.00 12.53 C ATOM 95 O GLY A 6 6.498 -6.807 -10.322 1.00 42.43 O ATOM 0 H GLY A 6 4.595 -3.848 -8.028 1.00 24.12 H new ATOM 0 HA2 GLY A 6 7.198 -4.625 -9.032 1.00 65.42 H new ATOM 0 HA3 GLY A 6 6.175 -5.480 -7.894 1.00 65.42 H new ATOM 99 N ARG A 7 4.541 -5.705 -10.465 1.00 60.22 N ATOM 100 CA ARG A 7 4.015 -6.555 -11.526 1.00 73.24 C ATOM 101 C ARG A 7 4.163 -5.881 -12.887 1.00 51.21 C ATOM 102 O ARG A 7 4.370 -6.546 -13.902 1.00 55.12 O ATOM 103 CB ARG A 7 2.543 -6.882 -11.265 1.00 3.13 C ATOM 104 CG ARG A 7 1.743 -7.144 -12.530 1.00 41.52 C ATOM 105 CD ARG A 7 1.078 -5.875 -13.041 1.00 34.14 C ATOM 106 NE ARG A 7 -0.317 -6.100 -13.410 1.00 54.41 N ATOM 107 CZ ARG A 7 -1.000 -5.301 -14.223 1.00 61.24 C ATOM 108 NH1 ARG A 7 -0.419 -4.232 -14.750 1.00 3.04 N ATOM 109 NH2 ARG A 7 -2.266 -5.572 -14.512 1.00 73.12 N ATOM 0 H ARG A 7 3.909 -4.962 -10.166 1.00 60.22 H new ATOM 0 HA ARG A 7 4.590 -7.481 -11.533 1.00 73.24 H new ATOM 0 HB2 ARG A 7 2.483 -7.758 -10.620 1.00 3.13 H new ATOM 0 HB3 ARG A 7 2.087 -6.054 -10.722 1.00 3.13 H new ATOM 0 HG2 ARG A 7 2.400 -7.547 -13.300 1.00 41.52 H new ATOM 0 HG3 ARG A 7 0.983 -7.900 -12.331 1.00 41.52 H new ATOM 0 HD2 ARG A 7 1.130 -5.104 -12.273 1.00 34.14 H new ATOM 0 HD3 ARG A 7 1.626 -5.501 -13.906 1.00 34.14 H new ATOM 0 HE ARG A 7 -0.793 -6.915 -13.023 1.00 54.41 H new ATOM 0 HH11 ARG A 7 0.555 -4.021 -14.532 1.00 3.04 H new ATOM 0 HH12 ARG A 7 -0.946 -3.621 -15.374 1.00 3.04 H new ATOM 0 HH21 ARG A 7 -2.716 -6.394 -14.110 1.00 73.12 H new ATOM 0 HH22 ARG A 7 -2.789 -4.958 -15.136 1.00 73.12 H new ATOM 123 N VAL A 8 4.055 -4.556 -12.900 1.00 43.11 N ATOM 124 CA VAL A 8 4.178 -3.791 -14.135 1.00 72.03 C ATOM 125 C VAL A 8 5.389 -4.242 -14.943 1.00 65.11 C ATOM 126 O VAL A 8 5.393 -4.167 -16.173 1.00 33.14 O ATOM 127 CB VAL A 8 4.297 -2.282 -13.851 1.00 53.24 C ATOM 128 CG1 VAL A 8 5.617 -1.970 -13.163 1.00 35.35 C ATOM 129 CG2 VAL A 8 4.157 -1.485 -15.140 1.00 22.21 C ATOM 0 H VAL A 8 3.883 -3.990 -12.069 1.00 43.11 H new ATOM 0 HA VAL A 8 3.272 -3.974 -14.712 1.00 72.03 H new ATOM 0 HB VAL A 8 3.488 -1.991 -13.181 1.00 53.24 H new ATOM 0 HG11 VAL A 8 5.683 -0.899 -12.971 1.00 35.35 H new ATOM 0 HG12 VAL A 8 5.672 -2.512 -12.219 1.00 35.35 H new ATOM 0 HG13 VAL A 8 6.443 -2.275 -13.806 1.00 35.35 H new ATOM 0 HG21 VAL A 8 4.244 -0.421 -14.921 1.00 22.21 H new ATOM 0 HG22 VAL A 8 4.943 -1.777 -15.836 1.00 22.21 H new ATOM 0 HG23 VAL A 8 3.184 -1.685 -15.588 1.00 22.21 H new ATOM 139 N LEU A 9 6.418 -4.711 -14.245 1.00 34.31 N ATOM 140 CA LEU A 9 7.637 -5.176 -14.897 1.00 71.01 C ATOM 141 C LEU A 9 7.321 -6.223 -15.960 1.00 72.30 C ATOM 142 O LEU A 9 7.876 -6.195 -17.058 1.00 52.34 O ATOM 143 CB LEU A 9 8.602 -5.758 -13.863 1.00 0.13 C ATOM 144 CG LEU A 9 9.406 -4.743 -13.049 1.00 40.13 C ATOM 145 CD1 LEU A 9 10.208 -3.836 -13.970 1.00 32.11 C ATOM 146 CD2 LEU A 9 8.484 -3.922 -12.160 1.00 11.03 C ATOM 0 H LEU A 9 6.432 -4.779 -13.227 1.00 34.31 H new ATOM 0 HA LEU A 9 8.107 -4.322 -15.384 1.00 71.01 H new ATOM 0 HB2 LEU A 9 8.031 -6.378 -13.172 1.00 0.13 H new ATOM 0 HB3 LEU A 9 9.301 -6.416 -14.378 1.00 0.13 H new ATOM 0 HG LEU A 9 10.103 -5.287 -12.411 1.00 40.13 H new ATOM 0 HD11 LEU A 9 10.774 -3.120 -13.373 1.00 32.11 H new ATOM 0 HD12 LEU A 9 10.896 -4.437 -14.564 1.00 32.11 H new ATOM 0 HD13 LEU A 9 9.530 -3.299 -14.633 1.00 32.11 H new ATOM 0 HD21 LEU A 9 9.073 -3.205 -11.588 1.00 11.03 H new ATOM 0 HD22 LEU A 9 7.763 -3.388 -12.779 1.00 11.03 H new ATOM 0 HD23 LEU A 9 7.954 -4.584 -11.475 1.00 11.03 H new ATOM 158 N SER A 10 6.424 -7.146 -15.626 1.00 51.22 N ATOM 159 CA SER A 10 6.035 -8.203 -16.551 1.00 74.55 C ATOM 160 C SER A 10 4.673 -7.907 -17.174 1.00 24.24 C ATOM 161 O SER A 10 4.395 -8.306 -18.304 1.00 13.14 O ATOM 162 CB SER A 10 5.996 -9.552 -15.830 1.00 73.23 C ATOM 163 OG SER A 10 6.238 -10.619 -16.731 1.00 20.22 O ATOM 0 H SER A 10 5.954 -7.183 -14.722 1.00 51.22 H new ATOM 0 HA SER A 10 6.778 -8.246 -17.348 1.00 74.55 H new ATOM 0 HB2 SER A 10 6.743 -9.565 -15.036 1.00 73.23 H new ATOM 0 HB3 SER A 10 5.024 -9.686 -15.355 1.00 73.23 H new ATOM 0 HG SER A 10 6.209 -11.470 -16.246 1.00 20.22 H new ATOM 169 N GLY A 11 3.828 -7.204 -16.426 1.00 3.21 N ATOM 170 CA GLY A 11 2.506 -6.865 -16.919 1.00 62.43 C ATOM 171 C GLY A 11 2.553 -5.917 -18.101 1.00 65.42 C ATOM 172 O GLY A 11 1.618 -5.864 -18.900 1.00 11.20 O ATOM 0 H GLY A 11 4.036 -6.863 -15.487 1.00 3.21 H new ATOM 0 HA2 GLY A 11 1.985 -7.777 -17.210 1.00 62.43 H new ATOM 0 HA3 GLY A 11 1.928 -6.410 -16.115 1.00 62.43 H new ATOM 176 N ILE A 12 3.644 -5.167 -18.212 1.00 42.22 N ATOM 177 CA ILE A 12 3.809 -4.216 -19.305 1.00 34.03 C ATOM 178 C ILE A 12 4.360 -4.900 -20.551 1.00 23.53 C ATOM 179 O ILE A 12 4.097 -4.473 -21.676 1.00 33.05 O ATOM 180 CB ILE A 12 4.747 -3.061 -18.909 1.00 43.22 C ATOM 181 CG1 ILE A 12 4.602 -1.898 -19.893 1.00 4.44 C ATOM 182 CG2 ILE A 12 6.189 -3.543 -18.860 1.00 23.33 C ATOM 183 CD1 ILE A 12 4.434 -0.554 -19.219 1.00 13.05 C ATOM 0 H ILE A 12 4.427 -5.199 -17.559 1.00 42.22 H new ATOM 0 HA ILE A 12 2.821 -3.812 -19.523 1.00 34.03 H new ATOM 0 HB ILE A 12 4.468 -2.710 -17.916 1.00 43.22 H new ATOM 0 HG12 ILE A 12 5.481 -1.865 -20.537 1.00 4.44 H new ATOM 0 HG13 ILE A 12 3.742 -2.083 -20.537 1.00 4.44 H new ATOM 0 HG21 ILE A 12 6.840 -2.715 -18.579 1.00 23.33 H new ATOM 0 HG22 ILE A 12 6.281 -4.343 -18.125 1.00 23.33 H new ATOM 0 HG23 ILE A 12 6.481 -3.917 -19.841 1.00 23.33 H new ATOM 0 HD11 ILE A 12 4.337 0.223 -19.977 1.00 13.05 H new ATOM 0 HD12 ILE A 12 3.539 -0.568 -18.597 1.00 13.05 H new ATOM 0 HD13 ILE A 12 5.305 -0.348 -18.597 1.00 13.05 H new ATOM 195 N LEU A 13 5.126 -5.966 -20.344 1.00 33.34 N ATOM 196 CA LEU A 13 5.714 -6.713 -21.450 1.00 53.35 C ATOM 197 C LEU A 13 4.650 -7.096 -22.475 1.00 24.04 C ATOM 198 O LEU A 13 3.863 -8.016 -22.253 1.00 11.45 O ATOM 199 CB LEU A 13 6.413 -7.970 -20.929 1.00 52.45 C ATOM 200 CG LEU A 13 7.817 -7.769 -20.359 1.00 2.20 C ATOM 201 CD1 LEU A 13 8.235 -8.975 -19.533 1.00 22.33 C ATOM 202 CD2 LEU A 13 8.816 -7.515 -21.478 1.00 43.33 C ATOM 0 H LEU A 13 5.354 -6.332 -19.420 1.00 33.34 H new ATOM 0 HA LEU A 13 6.449 -6.073 -21.938 1.00 53.35 H new ATOM 0 HB2 LEU A 13 5.788 -8.414 -20.154 1.00 52.45 H new ATOM 0 HB3 LEU A 13 6.473 -8.692 -21.743 1.00 52.45 H new ATOM 0 HG LEU A 13 7.802 -6.895 -19.707 1.00 2.20 H new ATOM 0 HD11 LEU A 13 9.237 -8.814 -19.135 1.00 22.33 H new ATOM 0 HD12 LEU A 13 7.535 -9.112 -18.709 1.00 22.33 H new ATOM 0 HD13 LEU A 13 8.233 -9.865 -20.162 1.00 22.33 H new ATOM 0 HD21 LEU A 13 9.810 -7.374 -21.053 1.00 43.33 H new ATOM 0 HD22 LEU A 13 8.828 -8.369 -22.155 1.00 43.33 H new ATOM 0 HD23 LEU A 13 8.526 -6.620 -22.028 1.00 43.33 H new TER 214 LEU A 13