USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 122 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 120:sc= 0.333 USER MOD Single : A 15 THR OG1 : rot 90:sc= 1.26 USER MOD Single : A 18 THR OG1 : rot 98:sc= 1.87 USER MOD ----------------------------------------------------------------- ATOM 78 N SER A 7 -0.510 7.454 -7.605 1.00 63.02 N ATOM 79 CA SER A 7 -0.261 8.865 -7.877 1.00 14.04 C ATOM 80 C SER A 7 1.236 9.153 -7.927 1.00 40.11 C ATOM 81 O SER A 7 1.794 9.493 -8.971 1.00 10.04 O ATOM 82 CB SER A 7 -0.924 9.736 -6.808 1.00 11.13 C ATOM 83 OG SER A 7 -2.083 10.373 -7.316 1.00 13.41 O ATOM 0 HA SER A 7 -0.692 9.104 -8.849 1.00 14.04 H new ATOM 0 HB2 SER A 7 -1.190 9.122 -5.948 1.00 11.13 H new ATOM 0 HB3 SER A 7 -0.217 10.487 -6.457 1.00 11.13 H new ATOM 0 HG SER A 7 -2.489 10.922 -6.613 1.00 13.41 H new ATOM 89 N PRO A 8 1.904 9.014 -6.772 1.00 54.40 N ATOM 90 CA PRO A 8 3.345 9.254 -6.657 1.00 42.22 C ATOM 91 C PRO A 8 4.169 8.190 -7.374 1.00 72.03 C ATOM 92 O PRO A 8 5.388 8.309 -7.492 1.00 14.20 O ATOM 93 CB PRO A 8 3.595 9.197 -5.148 1.00 42.01 C ATOM 94 CG PRO A 8 2.496 8.345 -4.614 1.00 52.20 C ATOM 95 CD PRO A 8 1.303 8.612 -5.489 1.00 54.33 C ATOM 0 HA PRO A 8 3.639 10.198 -7.116 1.00 42.22 H new ATOM 0 HB2 PRO A 8 4.572 8.769 -4.925 1.00 42.01 H new ATOM 0 HB3 PRO A 8 3.575 10.193 -4.705 1.00 42.01 H new ATOM 0 HG2 PRO A 8 2.771 7.291 -4.641 1.00 52.20 H new ATOM 0 HG3 PRO A 8 2.281 8.592 -3.574 1.00 52.20 H new ATOM 0 HD2 PRO A 8 0.678 7.725 -5.598 1.00 54.33 H new ATOM 0 HD3 PRO A 8 0.671 9.399 -5.077 1.00 54.33 H new ATOM 103 N GLY A 9 3.494 7.149 -7.853 1.00 23.22 N ATOM 104 CA GLY A 9 4.181 6.079 -8.553 1.00 35.31 C ATOM 105 C GLY A 9 3.664 5.885 -9.965 1.00 32.33 C ATOM 106 O GLY A 9 4.304 5.223 -10.783 1.00 4.21 O ATOM 0 H GLY A 9 2.485 7.028 -7.769 1.00 23.22 H new ATOM 0 HA2 GLY A 9 5.248 6.298 -8.587 1.00 35.31 H new ATOM 0 HA3 GLY A 9 4.063 5.150 -7.995 1.00 35.31 H new ATOM 110 N LEU A 10 2.502 6.460 -10.252 1.00 13.52 N ATOM 111 CA LEU A 10 1.898 6.346 -11.575 1.00 15.52 C ATOM 112 C LEU A 10 2.538 7.327 -12.552 1.00 52.01 C ATOM 113 O LEU A 10 2.788 6.991 -13.709 1.00 64.15 O ATOM 114 CB LEU A 10 0.391 6.601 -11.493 1.00 23.51 C ATOM 115 CG LEU A 10 -0.381 6.488 -12.808 1.00 22.01 C ATOM 116 CD1 LEU A 10 -0.893 5.070 -13.007 1.00 24.23 C ATOM 117 CD2 LEU A 10 -1.533 7.482 -12.837 1.00 20.35 C ATOM 0 H LEU A 10 1.959 7.010 -9.587 1.00 13.52 H new ATOM 0 HA LEU A 10 2.070 5.333 -11.940 1.00 15.52 H new ATOM 0 HB2 LEU A 10 -0.038 5.896 -10.781 1.00 23.51 H new ATOM 0 HB3 LEU A 10 0.233 7.600 -11.087 1.00 23.51 H new ATOM 0 HG LEU A 10 0.298 6.725 -13.627 1.00 22.01 H new ATOM 0 HD11 LEU A 10 -1.440 5.009 -13.948 1.00 24.23 H new ATOM 0 HD12 LEU A 10 -0.050 4.379 -13.032 1.00 24.23 H new ATOM 0 HD13 LEU A 10 -1.556 4.804 -12.184 1.00 24.23 H new ATOM 0 HD21 LEU A 10 -2.071 7.388 -13.780 1.00 20.35 H new ATOM 0 HD22 LEU A 10 -2.212 7.276 -12.009 1.00 20.35 H new ATOM 0 HD23 LEU A 10 -1.142 8.495 -12.742 1.00 20.35 H new ATOM 129 N SER A 11 2.802 8.540 -12.078 1.00 12.25 N ATOM 130 CA SER A 11 3.412 9.571 -12.910 1.00 33.41 C ATOM 131 C SER A 11 4.914 9.341 -13.045 1.00 71.34 C ATOM 132 O SER A 11 5.551 9.848 -13.969 1.00 24.10 O ATOM 133 CB SER A 11 3.148 10.956 -12.318 1.00 52.51 C ATOM 134 OG SER A 11 3.186 11.956 -13.322 1.00 65.43 O ATOM 0 H SER A 11 2.603 8.833 -11.122 1.00 12.25 H new ATOM 0 HA SER A 11 2.963 9.516 -13.902 1.00 33.41 H new ATOM 0 HB2 SER A 11 2.175 10.966 -11.827 1.00 52.51 H new ATOM 0 HB3 SER A 11 3.893 11.176 -11.553 1.00 52.51 H new ATOM 0 HG SER A 11 3.013 12.832 -12.918 1.00 65.43 H new ATOM 140 N THR A 12 5.475 8.571 -12.117 1.00 53.53 N ATOM 141 CA THR A 12 6.901 8.274 -12.131 1.00 4.22 C ATOM 142 C THR A 12 7.204 7.069 -13.014 1.00 54.22 C ATOM 143 O THR A 12 8.327 6.902 -13.489 1.00 34.22 O ATOM 144 CB THR A 12 7.432 8.001 -10.711 1.00 11.33 C ATOM 145 OG1 THR A 12 7.149 9.117 -9.859 1.00 54.11 O ATOM 146 CG2 THR A 12 8.931 7.742 -10.733 1.00 73.05 C ATOM 0 H THR A 12 4.962 8.142 -11.346 1.00 53.53 H new ATOM 0 HA THR A 12 7.402 9.153 -12.536 1.00 4.22 H new ATOM 0 HB THR A 12 6.932 7.113 -10.325 1.00 11.33 H new ATOM 0 HG1 THR A 12 6.583 8.825 -9.114 1.00 54.11 H new ATOM 0 HG21 THR A 12 9.282 7.552 -9.719 1.00 73.05 H new ATOM 0 HG22 THR A 12 9.141 6.874 -11.358 1.00 73.05 H new ATOM 0 HG23 THR A 12 9.445 8.614 -11.138 1.00 73.05 H new ATOM 154 N ALA A 13 6.194 6.233 -13.232 1.00 21.45 N ATOM 155 CA ALA A 13 6.352 5.044 -14.061 1.00 12.24 C ATOM 156 C ALA A 13 5.990 5.336 -15.513 1.00 10.10 C ATOM 157 O ALA A 13 6.599 4.794 -16.436 1.00 44.53 O ATOM 158 CB ALA A 13 5.498 3.907 -13.520 1.00 71.34 C ATOM 0 H ALA A 13 5.258 6.357 -12.846 1.00 21.45 H new ATOM 0 HA ALA A 13 7.399 4.744 -14.028 1.00 12.24 H new ATOM 0 HB1 ALA A 13 5.625 3.025 -14.148 1.00 71.34 H new ATOM 0 HB2 ALA A 13 5.806 3.674 -12.501 1.00 71.34 H new ATOM 0 HB3 ALA A 13 4.450 4.206 -13.523 1.00 71.34 H new ATOM 164 N LEU A 14 4.995 6.194 -15.709 1.00 0.22 N ATOM 165 CA LEU A 14 4.551 6.558 -17.050 1.00 62.11 C ATOM 166 C LEU A 14 5.530 7.528 -17.703 1.00 42.32 C ATOM 167 O LEU A 14 5.460 7.784 -18.906 1.00 33.22 O ATOM 168 CB LEU A 14 3.156 7.183 -16.995 1.00 21.00 C ATOM 169 CG LEU A 14 2.028 6.362 -17.621 1.00 12.34 C ATOM 170 CD1 LEU A 14 2.304 6.112 -19.095 1.00 21.20 C ATOM 171 CD2 LEU A 14 1.851 5.046 -16.878 1.00 71.21 C ATOM 0 H LEU A 14 4.480 6.651 -14.956 1.00 0.22 H new ATOM 0 HA LEU A 14 4.512 5.650 -17.652 1.00 62.11 H new ATOM 0 HB2 LEU A 14 2.905 7.372 -15.951 1.00 21.00 H new ATOM 0 HB3 LEU A 14 3.194 8.151 -17.494 1.00 21.00 H new ATOM 0 HG LEU A 14 1.102 6.930 -17.538 1.00 12.34 H new ATOM 0 HD11 LEU A 14 1.491 5.526 -19.523 1.00 21.20 H new ATOM 0 HD12 LEU A 14 2.379 7.065 -19.618 1.00 21.20 H new ATOM 0 HD13 LEU A 14 3.241 5.565 -19.202 1.00 21.20 H new ATOM 0 HD21 LEU A 14 1.044 4.475 -17.337 1.00 71.21 H new ATOM 0 HD22 LEU A 14 2.776 4.472 -16.929 1.00 71.21 H new ATOM 0 HD23 LEU A 14 1.605 5.247 -15.835 1.00 71.21 H new ATOM 183 N THR A 15 6.446 8.066 -16.903 1.00 32.42 N ATOM 184 CA THR A 15 7.440 9.007 -17.402 1.00 60.25 C ATOM 185 C THR A 15 8.768 8.310 -17.675 1.00 43.30 C ATOM 186 O THR A 15 9.479 8.654 -18.619 1.00 14.22 O ATOM 187 CB THR A 15 7.672 10.159 -16.407 1.00 45.44 C ATOM 188 OG1 THR A 15 6.454 10.884 -16.204 1.00 44.32 O ATOM 189 CG2 THR A 15 8.752 11.104 -16.916 1.00 34.45 C ATOM 0 H THR A 15 6.519 7.865 -15.906 1.00 32.42 H new ATOM 0 HA THR A 15 7.049 9.416 -18.334 1.00 60.25 H new ATOM 0 HB THR A 15 8.002 9.731 -15.460 1.00 45.44 H new ATOM 0 HG1 THR A 15 5.959 10.489 -15.457 1.00 44.32 H new ATOM 0 HG21 THR A 15 8.899 11.910 -16.197 1.00 34.45 H new ATOM 0 HG22 THR A 15 9.686 10.556 -17.042 1.00 34.45 H new ATOM 0 HG23 THR A 15 8.446 11.524 -17.874 1.00 34.45 H new ATOM 197 N GLY A 16 9.098 7.328 -16.842 1.00 62.20 N ATOM 198 CA GLY A 16 10.341 6.598 -17.011 1.00 60.20 C ATOM 199 C GLY A 16 10.129 5.224 -17.616 1.00 40.32 C ATOM 200 O GLY A 16 11.089 4.530 -17.950 1.00 24.12 O ATOM 0 H GLY A 16 8.527 7.025 -16.053 1.00 62.20 H new ATOM 0 HA2 GLY A 16 11.012 7.173 -17.649 1.00 60.20 H new ATOM 0 HA3 GLY A 16 10.832 6.494 -16.043 1.00 60.20 H new ATOM 204 N PHE A 17 8.868 4.830 -17.757 1.00 71.30 N ATOM 205 CA PHE A 17 8.533 3.529 -18.324 1.00 33.54 C ATOM 206 C PHE A 17 9.596 3.079 -19.321 1.00 44.31 C ATOM 207 O PHE A 17 10.152 1.986 -19.205 1.00 53.20 O ATOM 208 CB PHE A 17 7.166 3.584 -19.009 1.00 33.21 C ATOM 209 CG PHE A 17 7.104 4.564 -20.145 1.00 11.41 C ATOM 210 CD1 PHE A 17 7.330 5.914 -19.926 1.00 24.31 C ATOM 211 CD2 PHE A 17 6.820 4.137 -21.432 1.00 32.21 C ATOM 212 CE1 PHE A 17 7.273 6.818 -20.969 1.00 43.05 C ATOM 213 CE2 PHE A 17 6.762 5.037 -22.480 1.00 32.44 C ATOM 214 CZ PHE A 17 6.990 6.379 -22.248 1.00 71.10 C ATOM 0 H PHE A 17 8.061 5.393 -17.487 1.00 71.30 H new ATOM 0 HA PHE A 17 8.495 2.805 -17.510 1.00 33.54 H new ATOM 0 HB2 PHE A 17 6.915 2.591 -19.382 1.00 33.21 H new ATOM 0 HB3 PHE A 17 6.409 3.848 -18.271 1.00 33.21 H new ATOM 0 HD1 PHE A 17 7.553 6.263 -18.929 1.00 24.31 H new ATOM 0 HD2 PHE A 17 6.642 3.088 -21.619 1.00 32.21 H new ATOM 0 HE1 PHE A 17 7.450 7.867 -20.785 1.00 43.05 H new ATOM 0 HE2 PHE A 17 6.539 4.691 -23.478 1.00 32.44 H new ATOM 0 HZ PHE A 17 6.947 7.084 -23.065 1.00 71.10 H new ATOM 224 N THR A 18 9.876 3.931 -20.303 1.00 74.11 N ATOM 225 CA THR A 18 10.871 3.623 -21.322 1.00 74.54 C ATOM 226 C THR A 18 12.044 4.593 -21.257 1.00 23.05 C ATOM 227 O THR A 18 13.099 4.349 -21.844 1.00 71.22 O ATOM 228 CB THR A 18 10.260 3.669 -22.736 1.00 31.52 C ATOM 229 OG1 THR A 18 9.059 2.890 -22.776 1.00 14.20 O ATOM 230 CG2 THR A 18 11.245 3.143 -23.769 1.00 4.05 C ATOM 0 H THR A 18 9.427 4.840 -20.414 1.00 74.11 H new ATOM 0 HA THR A 18 11.227 2.613 -21.120 1.00 74.54 H new ATOM 0 HB THR A 18 10.028 4.707 -22.974 1.00 31.52 H new ATOM 0 HG1 THR A 18 8.283 3.480 -22.672 1.00 14.20 H new ATOM 0 HG21 THR A 18 10.791 3.185 -24.759 1.00 4.05 H new ATOM 0 HG22 THR A 18 12.147 3.755 -23.757 1.00 4.05 H new ATOM 0 HG23 THR A 18 11.504 2.111 -23.532 1.00 4.05 H new ATOM 238 N LEU A 19 11.856 5.694 -20.538 1.00 13.13 N ATOM 239 CA LEU A 19 12.900 6.702 -20.394 1.00 42.31 C ATOM 240 C LEU A 19 13.888 6.311 -19.300 1.00 63.41 C ATOM 241 O LEU A 19 14.977 6.877 -19.200 1.00 70.25 O ATOM 242 CB LEU A 19 12.281 8.064 -20.074 1.00 43.24 C ATOM 243 CG LEU A 19 11.874 8.915 -21.278 1.00 11.44 C ATOM 244 CD1 LEU A 19 13.063 9.142 -22.199 1.00 32.54 C ATOM 245 CD2 LEU A 19 10.729 8.257 -22.034 1.00 20.05 C ATOM 0 H LEU A 19 10.990 5.911 -20.045 1.00 13.13 H new ATOM 0 HA LEU A 19 13.440 6.767 -21.339 1.00 42.31 H new ATOM 0 HB2 LEU A 19 11.400 7.903 -19.453 1.00 43.24 H new ATOM 0 HB3 LEU A 19 12.993 8.633 -19.476 1.00 43.24 H new ATOM 0 HG LEU A 19 11.533 9.884 -20.914 1.00 11.44 H new ATOM 0 HD11 LEU A 19 12.754 9.749 -23.050 1.00 32.54 H new ATOM 0 HD12 LEU A 19 13.853 9.658 -21.653 1.00 32.54 H new ATOM 0 HD13 LEU A 19 13.436 8.182 -22.555 1.00 32.54 H new ATOM 0 HD21 LEU A 19 10.453 8.877 -22.887 1.00 20.05 H new ATOM 0 HD22 LEU A 19 11.042 7.274 -22.386 1.00 20.05 H new ATOM 0 HD23 LEU A 19 9.870 8.148 -21.371 1.00 20.05 H new ATOM 257 N VAL A 20 13.502 5.337 -18.482 1.00 63.41 N ATOM 258 CA VAL A 20 14.355 4.866 -17.397 1.00 43.32 C ATOM 259 C VAL A 20 15.484 3.988 -17.927 1.00 14.25 C ATOM 260 O VAL A 20 16.664 4.238 -17.683 1.00 24.42 O ATOM 261 CB VAL A 20 13.549 4.072 -16.353 1.00 15.33 C ATOM 262 CG1 VAL A 20 14.474 3.219 -15.499 1.00 0.34 C ATOM 263 CG2 VAL A 20 12.727 5.015 -15.486 1.00 23.42 C ATOM 0 H VAL A 20 12.604 4.859 -18.550 1.00 63.41 H new ATOM 0 HA VAL A 20 14.779 5.750 -16.921 1.00 43.32 H new ATOM 0 HB VAL A 20 12.863 3.407 -16.878 1.00 15.33 H new ATOM 0 HG11 VAL A 20 13.886 2.665 -14.767 1.00 0.34 H new ATOM 0 HG12 VAL A 20 15.014 2.518 -16.136 1.00 0.34 H new ATOM 0 HG13 VAL A 20 15.186 3.861 -14.981 1.00 0.34 H new ATOM 0 HG21 VAL A 20 12.163 4.437 -14.753 1.00 23.42 H new ATOM 0 HG22 VAL A 20 13.392 5.707 -14.969 1.00 23.42 H new ATOM 0 HG23 VAL A 20 12.036 5.577 -16.114 1.00 23.42 H new ATOM 273 N PRO A 21 15.114 2.934 -18.670 1.00 3.35 N ATOM 274 CA PRO A 21 16.081 1.998 -19.250 1.00 72.43 C ATOM 275 C PRO A 21 16.896 2.628 -20.374 1.00 1.30 C ATOM 276 O PRO A 21 17.981 2.153 -20.709 1.00 42.34 O ATOM 277 CB PRO A 21 15.199 0.872 -19.796 1.00 64.53 C ATOM 278 CG PRO A 21 13.880 1.514 -20.053 1.00 70.11 C ATOM 279 CD PRO A 21 13.725 2.576 -19.000 1.00 52.33 C ATOM 0 HA PRO A 21 16.817 1.666 -18.518 1.00 72.43 H new ATOM 0 HB2 PRO A 21 15.618 0.449 -20.709 1.00 64.53 H new ATOM 0 HB3 PRO A 21 15.109 0.056 -19.079 1.00 64.53 H new ATOM 0 HG2 PRO A 21 13.845 1.947 -21.053 1.00 70.11 H new ATOM 0 HG3 PRO A 21 13.072 0.784 -19.993 1.00 70.11 H new ATOM 0 HD2 PRO A 21 13.167 3.434 -19.374 1.00 52.33 H new ATOM 0 HD3 PRO A 21 13.188 2.202 -18.128 1.00 52.33 H new ATOM 287 N VAL A 22 16.367 3.702 -20.952 1.00 72.34 N ATOM 288 CA VAL A 22 17.047 4.399 -22.038 1.00 35.22 C ATOM 289 C VAL A 22 17.776 5.635 -21.525 1.00 2.20 C ATOM 290 O VAL A 22 18.580 6.233 -22.239 1.00 3.52 O ATOM 291 CB VAL A 22 16.057 4.820 -23.140 1.00 43.45 C ATOM 292 CG1 VAL A 22 16.797 5.463 -24.304 1.00 73.44 C ATOM 293 CG2 VAL A 22 15.242 3.625 -23.610 1.00 64.23 C ATOM 0 H VAL A 22 15.470 4.108 -20.687 1.00 72.34 H new ATOM 0 HA VAL A 22 17.772 3.702 -22.458 1.00 35.22 H new ATOM 0 HB VAL A 22 15.370 5.557 -22.725 1.00 43.45 H new ATOM 0 HG11 VAL A 22 16.082 5.754 -25.073 1.00 73.44 H new ATOM 0 HG12 VAL A 22 17.331 6.346 -23.952 1.00 73.44 H new ATOM 0 HG13 VAL A 22 17.508 4.750 -24.721 1.00 73.44 H new ATOM 0 HG21 VAL A 22 14.548 3.942 -24.389 1.00 64.23 H new ATOM 0 HG22 VAL A 22 15.911 2.862 -24.008 1.00 64.23 H new ATOM 0 HG23 VAL A 22 14.682 3.214 -22.770 1.00 64.23 H new ATOM 303 N GLU A 23 17.490 6.012 -20.283 1.00 20.14 N ATOM 304 CA GLU A 23 18.120 7.178 -19.674 1.00 54.15 C ATOM 305 C GLU A 23 19.639 7.033 -19.665 1.00 13.23 C ATOM 306 O GLU A 23 20.366 8.021 -19.563 1.00 25.11 O ATOM 307 CB GLU A 23 17.606 7.376 -18.247 1.00 0.32 C ATOM 308 CG GLU A 23 18.703 7.689 -17.243 1.00 62.12 C ATOM 309 CD GLU A 23 18.158 8.031 -15.870 1.00 72.32 C ATOM 310 OE1 GLU A 23 17.846 7.093 -15.106 1.00 42.11 O ATOM 311 OE2 GLU A 23 18.042 9.235 -15.560 1.00 23.41 O ATOM 0 H GLU A 23 16.826 5.527 -19.679 1.00 20.14 H new ATOM 0 HA GLU A 23 17.860 8.053 -20.270 1.00 54.15 H new ATOM 0 HB2 GLU A 23 16.878 8.187 -18.241 1.00 0.32 H new ATOM 0 HB3 GLU A 23 17.082 6.474 -17.930 1.00 0.32 H new ATOM 0 HG2 GLU A 23 19.371 6.831 -17.161 1.00 62.12 H new ATOM 0 HG3 GLU A 23 19.300 8.524 -17.611 1.00 62.12 H new