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= -0.0548 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 125:sc= 1.19 USER MOD Single : A 15 THR OG1 : rot 89:sc= 1.25 USER MOD Single : A 18 THR OG1 : rot 106:sc= 1.84 USER MOD ----------------------------------------------------------------- ATOM 78 N SER A 7 -0.823 7.612 -7.465 1.00 61.42 N ATOM 79 CA SER A 7 -0.538 8.896 -8.095 1.00 32.23 C ATOM 80 C SER A 7 0.956 9.052 -8.358 1.00 44.05 C ATOM 81 O SER A 7 1.396 9.242 -9.493 1.00 21.33 O ATOM 82 CB SER A 7 -1.034 10.042 -7.211 1.00 31.01 C ATOM 83 OG SER A 7 -0.124 11.128 -7.226 1.00 22.14 O ATOM 0 HA SER A 7 -1.063 8.929 -9.050 1.00 32.23 H new ATOM 0 HB2 SER A 7 -2.011 10.377 -7.559 1.00 31.01 H new ATOM 0 HB3 SER A 7 -1.164 9.687 -6.189 1.00 31.01 H new ATOM 0 HG SER A 7 -0.464 11.848 -6.655 1.00 22.14 H new ATOM 89 N PRO A 8 1.757 8.971 -7.286 1.00 24.33 N ATOM 90 CA PRO A 8 3.215 9.100 -7.374 1.00 71.35 C ATOM 91 C PRO A 8 3.861 7.906 -8.069 1.00 42.25 C ATOM 92 O PRO A 8 5.059 7.913 -8.351 1.00 32.14 O ATOM 93 CB PRO A 8 3.655 9.168 -5.910 1.00 12.21 C ATOM 94 CG PRO A 8 2.577 8.467 -5.158 1.00 22.45 C ATOM 95 CD PRO A 8 1.302 8.746 -5.904 1.00 11.15 C ATOM 0 HA PRO A 8 3.512 9.968 -7.963 1.00 71.35 H new ATOM 0 HB2 PRO A 8 4.620 8.683 -5.764 1.00 12.21 H new ATOM 0 HB3 PRO A 8 3.764 10.200 -5.577 1.00 12.21 H new ATOM 0 HG2 PRO A 8 2.772 7.396 -5.105 1.00 22.45 H new ATOM 0 HG3 PRO A 8 2.517 8.831 -4.132 1.00 22.45 H new ATOM 0 HD2 PRO A 8 0.608 7.908 -5.841 1.00 11.15 H new ATOM 0 HD3 PRO A 8 0.785 9.618 -5.504 1.00 11.15 H new ATOM 103 N GLY A 9 3.059 6.882 -8.345 1.00 24.34 N ATOM 104 CA GLY A 9 3.572 5.695 -9.005 1.00 53.30 C ATOM 105 C GLY A 9 3.118 5.593 -10.448 1.00 13.14 C ATOM 106 O GLY A 9 3.788 4.975 -11.275 1.00 65.32 O ATOM 0 H GLY A 9 2.064 6.853 -8.124 1.00 24.34 H new ATOM 0 HA2 GLY A 9 4.661 5.705 -8.970 1.00 53.30 H new ATOM 0 HA3 GLY A 9 3.244 4.810 -8.460 1.00 53.30 H new ATOM 110 N LEU A 10 1.975 6.199 -10.751 1.00 1.22 N ATOM 111 CA LEU A 10 1.431 6.173 -12.104 1.00 35.41 C ATOM 112 C LEU A 10 2.150 7.175 -13.000 1.00 51.43 C ATOM 113 O LEU A 10 2.458 6.881 -14.155 1.00 50.42 O ATOM 114 CB LEU A 10 -0.068 6.478 -12.078 1.00 31.03 C ATOM 115 CG LEU A 10 -0.719 6.763 -13.432 1.00 22.12 C ATOM 116 CD1 LEU A 10 -1.858 5.790 -13.692 1.00 32.21 C ATOM 117 CD2 LEU A 10 -1.218 8.199 -13.492 1.00 45.31 C ATOM 0 H LEU A 10 1.407 6.714 -10.078 1.00 1.22 H new ATOM 0 HA LEU A 10 1.585 5.174 -12.512 1.00 35.41 H new ATOM 0 HB2 LEU A 10 -0.582 5.633 -11.621 1.00 31.03 H new ATOM 0 HB3 LEU A 10 -0.232 7.339 -11.430 1.00 31.03 H new ATOM 0 HG LEU A 10 0.032 6.627 -14.210 1.00 22.12 H new ATOM 0 HD11 LEU A 10 -2.309 6.008 -14.660 1.00 32.21 H new ATOM 0 HD12 LEU A 10 -1.473 4.770 -13.693 1.00 32.21 H new ATOM 0 HD13 LEU A 10 -2.610 5.893 -12.910 1.00 32.21 H new ATOM 0 HD21 LEU A 10 -1.678 8.384 -14.463 1.00 45.31 H new ATOM 0 HD22 LEU A 10 -1.954 8.362 -12.705 1.00 45.31 H new ATOM 0 HD23 LEU A 10 -0.380 8.882 -13.352 1.00 45.31 H new ATOM 129 N SER A 11 2.416 8.360 -12.459 1.00 64.04 N ATOM 130 CA SER A 11 3.098 9.407 -13.211 1.00 4.34 C ATOM 131 C SER A 11 4.597 9.131 -13.289 1.00 51.43 C ATOM 132 O SER A 11 5.293 9.657 -14.159 1.00 72.21 O ATOM 133 CB SER A 11 2.853 10.771 -12.563 1.00 11.32 C ATOM 134 OG SER A 11 2.826 11.801 -13.536 1.00 73.33 O ATOM 0 H SER A 11 2.170 8.619 -11.504 1.00 64.04 H new ATOM 0 HA SER A 11 2.694 9.415 -14.223 1.00 4.34 H new ATOM 0 HB2 SER A 11 1.908 10.755 -12.020 1.00 11.32 H new ATOM 0 HB3 SER A 11 3.636 10.976 -11.833 1.00 11.32 H new ATOM 0 HG SER A 11 2.666 12.662 -13.096 1.00 73.33 H new ATOM 140 N THR A 12 5.089 8.302 -12.374 1.00 14.44 N ATOM 141 CA THR A 12 6.504 7.956 -12.337 1.00 51.50 C ATOM 142 C THR A 12 6.805 6.775 -13.252 1.00 51.11 C ATOM 143 O THR A 12 7.942 6.584 -13.681 1.00 43.54 O ATOM 144 CB THR A 12 6.961 7.613 -10.907 1.00 5.12 C ATOM 145 OG1 THR A 12 6.805 8.754 -10.055 1.00 62.34 O ATOM 146 CG2 THR A 12 8.414 7.162 -10.897 1.00 62.12 C ATOM 0 H THR A 12 4.527 7.857 -11.648 1.00 14.44 H new ATOM 0 HA THR A 12 7.053 8.831 -12.686 1.00 51.50 H new ATOM 0 HB THR A 12 6.341 6.797 -10.537 1.00 5.12 H new ATOM 0 HG1 THR A 12 6.251 8.513 -9.284 1.00 62.34 H new ATOM 0 HG21 THR A 12 8.714 6.925 -9.876 1.00 62.12 H new ATOM 0 HG22 THR A 12 8.524 6.276 -11.523 1.00 62.12 H new ATOM 0 HG23 THR A 12 9.046 7.961 -11.285 1.00 62.12 H new ATOM 154 N ALA A 13 5.778 5.985 -13.547 1.00 62.35 N ATOM 155 CA ALA A 13 5.933 4.823 -14.414 1.00 51.13 C ATOM 156 C ALA A 13 5.654 5.183 -15.870 1.00 11.14 C ATOM 157 O ALA A 13 6.282 4.647 -16.784 1.00 12.11 O ATOM 158 CB ALA A 13 5.013 3.700 -13.961 1.00 34.43 C ATOM 0 H ALA A 13 4.830 6.128 -13.199 1.00 62.35 H new ATOM 0 HA ALA A 13 6.966 4.483 -14.342 1.00 51.13 H new ATOM 0 HB1 ALA A 13 5.139 2.839 -14.617 1.00 34.43 H new ATOM 0 HB2 ALA A 13 5.261 3.416 -12.938 1.00 34.43 H new ATOM 0 HB3 ALA A 13 3.978 4.039 -14.002 1.00 34.43 H new ATOM 164 N LEU A 14 4.709 6.093 -16.078 1.00 74.33 N ATOM 165 CA LEU A 14 4.346 6.524 -17.424 1.00 13.22 C ATOM 166 C LEU A 14 5.395 7.474 -17.992 1.00 54.54 C ATOM 167 O LEU A 14 5.392 7.777 -19.186 1.00 44.41 O ATOM 168 CB LEU A 14 2.977 7.207 -17.410 1.00 33.32 C ATOM 169 CG LEU A 14 1.848 6.462 -18.125 1.00 3.35 C ATOM 170 CD1 LEU A 14 2.157 6.321 -19.607 1.00 23.31 C ATOM 171 CD2 LEU A 14 1.626 5.097 -17.491 1.00 74.44 C ATOM 0 H LEU A 14 4.180 6.547 -15.333 1.00 74.33 H new ATOM 0 HA LEU A 14 4.298 5.641 -18.062 1.00 13.22 H new ATOM 0 HB2 LEU A 14 2.682 7.364 -16.372 1.00 33.32 H new ATOM 0 HB3 LEU A 14 3.080 8.192 -17.864 1.00 33.32 H new ATOM 0 HG LEU A 14 0.931 7.042 -18.020 1.00 3.35 H new ATOM 0 HD11 LEU A 14 1.343 5.789 -20.099 1.00 23.31 H new ATOM 0 HD12 LEU A 14 2.265 7.310 -20.052 1.00 23.31 H new ATOM 0 HD13 LEU A 14 3.085 5.763 -19.734 1.00 23.31 H new ATOM 0 HD21 LEU A 14 0.820 4.581 -18.012 1.00 74.44 H new ATOM 0 HD22 LEU A 14 2.541 4.509 -17.564 1.00 74.44 H new ATOM 0 HD23 LEU A 14 1.359 5.222 -16.442 1.00 74.44 H new ATOM 183 N THR A 15 6.293 7.941 -17.130 1.00 54.12 N ATOM 184 CA THR A 15 7.348 8.856 -17.546 1.00 61.21 C ATOM 185 C THR A 15 8.658 8.113 -17.784 1.00 34.40 C ATOM 186 O THR A 15 9.426 8.460 -18.679 1.00 44.52 O ATOM 187 CB THR A 15 7.581 9.960 -16.497 1.00 73.50 C ATOM 188 OG1 THR A 15 6.387 10.732 -16.326 1.00 22.24 O ATOM 189 CG2 THR A 15 8.725 10.871 -16.915 1.00 32.21 C ATOM 0 H THR A 15 6.310 7.700 -16.139 1.00 54.12 H new ATOM 0 HA THR A 15 7.018 9.315 -18.478 1.00 61.21 H new ATOM 0 HB THR A 15 7.844 9.484 -15.552 1.00 73.50 H new ATOM 0 HG1 THR A 15 5.829 10.322 -15.632 1.00 22.24 H new ATOM 0 HG21 THR A 15 8.871 11.642 -16.159 1.00 32.21 H new ATOM 0 HG22 THR A 15 9.638 10.285 -17.016 1.00 32.21 H new ATOM 0 HG23 THR A 15 8.487 11.339 -17.870 1.00 32.21 H new ATOM 197 N GLY A 16 8.905 7.086 -16.976 1.00 63.22 N ATOM 198 CA GLY A 16 10.123 6.309 -17.116 1.00 61.11 C ATOM 199 C GLY A 16 9.883 4.969 -17.783 1.00 52.10 C ATOM 200 O GLY A 16 10.828 4.246 -18.099 1.00 41.30 O ATOM 0 H GLY A 16 8.284 6.779 -16.228 1.00 63.22 H new ATOM 0 HA2 GLY A 16 10.848 6.877 -17.699 1.00 61.11 H new ATOM 0 HA3 GLY A 16 10.563 6.148 -16.132 1.00 61.11 H new ATOM 204 N PHE A 17 8.614 4.635 -17.997 1.00 4.43 N ATOM 205 CA PHE A 17 8.252 3.372 -18.628 1.00 63.30 C ATOM 206 C PHE A 17 9.342 2.914 -19.592 1.00 64.44 C ATOM 207 O PHE A 17 9.846 1.794 -19.493 1.00 75.24 O ATOM 208 CB PHE A 17 6.923 3.512 -19.372 1.00 71.45 C ATOM 209 CG PHE A 17 6.956 4.535 -20.471 1.00 40.03 C ATOM 210 CD1 PHE A 17 7.228 5.864 -20.190 1.00 41.21 C ATOM 211 CD2 PHE A 17 6.716 4.168 -21.786 1.00 33.15 C ATOM 212 CE1 PHE A 17 7.258 6.808 -21.199 1.00 64.13 C ATOM 213 CE2 PHE A 17 6.745 5.107 -22.799 1.00 40.21 C ATOM 214 CZ PHE A 17 7.018 6.429 -22.506 1.00 32.25 C ATOM 0 H PHE A 17 7.820 5.222 -17.742 1.00 4.43 H new ATOM 0 HA PHE A 17 8.145 2.621 -17.845 1.00 63.30 H new ATOM 0 HB2 PHE A 17 6.649 2.545 -19.794 1.00 71.45 H new ATOM 0 HB3 PHE A 17 6.143 3.781 -18.659 1.00 71.45 H new ATOM 0 HD1 PHE A 17 7.419 6.166 -19.171 1.00 41.21 H new ATOM 0 HD2 PHE A 17 6.504 3.136 -22.021 1.00 33.15 H new ATOM 0 HE1 PHE A 17 7.469 7.841 -20.966 1.00 64.13 H new ATOM 0 HE2 PHE A 17 6.554 4.808 -23.819 1.00 40.21 H new ATOM 0 HZ PHE A 17 7.044 7.165 -23.296 1.00 32.25 H new ATOM 224 N THR A 18 9.703 3.788 -20.527 1.00 61.30 N ATOM 225 CA THR A 18 10.731 3.474 -21.511 1.00 25.11 C ATOM 226 C THR A 18 11.940 4.389 -21.354 1.00 3.23 C ATOM 227 O THR A 18 13.011 4.121 -21.901 1.00 74.31 O ATOM 228 CB THR A 18 10.191 3.598 -22.948 1.00 11.51 C ATOM 229 OG1 THR A 18 8.962 2.875 -23.073 1.00 72.54 O ATOM 230 CG2 THR A 18 11.202 3.070 -23.954 1.00 71.21 C ATOM 0 H THR A 18 9.298 4.719 -20.623 1.00 61.30 H new ATOM 0 HA THR A 18 11.034 2.442 -21.333 1.00 25.11 H new ATOM 0 HB THR A 18 10.014 4.653 -23.156 1.00 11.51 H new ATOM 0 HG1 THR A 18 8.213 3.506 -23.110 1.00 72.54 H new ATOM 0 HG21 THR A 18 10.798 3.168 -24.962 1.00 71.21 H new ATOM 0 HG22 THR A 18 12.126 3.643 -23.876 1.00 71.21 H new ATOM 0 HG23 THR A 18 11.408 2.020 -23.746 1.00 71.21 H new ATOM 238 N LEU A 19 11.764 5.471 -20.603 1.00 31.44 N ATOM 239 CA LEU A 19 12.842 6.426 -20.372 1.00 53.44 C ATOM 240 C LEU A 19 13.759 5.952 -19.250 1.00 45.21 C ATOM 241 O LEU A 19 14.865 6.466 -19.079 1.00 12.53 O ATOM 242 CB LEU A 19 12.266 7.801 -20.029 1.00 51.32 C ATOM 243 CG LEU A 19 11.951 8.713 -21.216 1.00 65.31 C ATOM 244 CD1 LEU A 19 13.191 8.920 -22.073 1.00 32.11 C ATOM 245 CD2 LEU A 19 10.817 8.133 -22.048 1.00 33.22 C ATOM 0 H LEU A 19 10.885 5.709 -20.144 1.00 31.44 H new ATOM 0 HA LEU A 19 13.429 6.502 -21.287 1.00 53.44 H new ATOM 0 HB2 LEU A 19 11.351 7.656 -19.455 1.00 51.32 H new ATOM 0 HB3 LEU A 19 12.972 8.316 -19.378 1.00 51.32 H new ATOM 0 HG LEU A 19 11.634 9.682 -20.831 1.00 65.31 H new ATOM 0 HD11 LEU A 19 12.948 9.571 -22.913 1.00 32.11 H new ATOM 0 HD12 LEU A 19 13.976 9.380 -21.472 1.00 32.11 H new ATOM 0 HD13 LEU A 19 13.538 7.958 -22.449 1.00 32.11 H new ATOM 0 HD21 LEU A 19 10.607 8.795 -22.888 1.00 33.22 H new ATOM 0 HD22 LEU A 19 11.106 7.151 -22.423 1.00 33.22 H new ATOM 0 HD23 LEU A 19 9.925 8.036 -21.430 1.00 33.22 H new ATOM 257 N VAL A 20 13.295 4.967 -18.489 1.00 34.50 N ATOM 258 CA VAL A 20 14.075 4.420 -17.385 1.00 54.10 C ATOM 259 C VAL A 20 15.189 3.513 -17.895 1.00 52.34 C ATOM 260 O VAL A 20 16.366 3.702 -17.589 1.00 22.02 O ATOM 261 CB VAL A 20 13.186 3.625 -16.410 1.00 25.22 C ATOM 262 CG1 VAL A 20 14.034 2.700 -15.549 1.00 14.44 C ATOM 263 CG2 VAL A 20 12.366 4.570 -15.545 1.00 5.01 C ATOM 0 H VAL A 20 12.382 4.531 -18.617 1.00 34.50 H new ATOM 0 HA VAL A 20 14.514 5.267 -16.857 1.00 54.10 H new ATOM 0 HB VAL A 20 12.497 3.012 -16.991 1.00 25.22 H new ATOM 0 HG11 VAL A 20 13.390 2.146 -14.866 1.00 14.44 H new ATOM 0 HG12 VAL A 20 14.572 2.000 -16.188 1.00 14.44 H new ATOM 0 HG13 VAL A 20 14.748 3.290 -14.975 1.00 14.44 H new ATOM 0 HG21 VAL A 20 11.744 3.991 -14.862 1.00 5.01 H new ATOM 0 HG22 VAL A 20 13.035 5.211 -14.971 1.00 5.01 H new ATOM 0 HG23 VAL A 20 11.730 5.186 -16.181 1.00 5.01 H new ATOM 273 N PRO A 21 14.811 2.504 -18.694 1.00 41.01 N ATOM 274 CA PRO A 21 15.764 1.548 -19.265 1.00 72.44 C ATOM 275 C PRO A 21 16.657 2.182 -20.326 1.00 11.31 C ATOM 276 O PRO A 21 17.735 1.672 -20.630 1.00 4.30 O ATOM 277 CB PRO A 21 14.863 0.482 -19.894 1.00 34.55 C ATOM 278 CG PRO A 21 13.585 1.190 -20.186 1.00 31.24 C ATOM 279 CD PRO A 21 13.425 2.219 -19.101 1.00 51.33 C ATOM 0 HA PRO A 21 16.449 1.158 -18.513 1.00 72.44 H new ATOM 0 HB2 PRO A 21 15.306 0.075 -20.803 1.00 34.55 H new ATOM 0 HB3 PRO A 21 14.705 -0.355 -19.214 1.00 34.55 H new ATOM 0 HG2 PRO A 21 13.615 1.660 -21.169 1.00 31.24 H new ATOM 0 HG3 PRO A 21 12.746 0.494 -20.191 1.00 31.24 H new ATOM 0 HD2 PRO A 21 12.922 3.114 -19.467 1.00 51.33 H new ATOM 0 HD3 PRO A 21 12.832 1.837 -18.270 1.00 51.33 H new ATOM 287 N VAL A 22 16.201 3.298 -20.886 1.00 4.50 N ATOM 288 CA VAL A 22 16.960 4.004 -21.912 1.00 22.12 C ATOM 289 C VAL A 22 17.716 5.188 -21.319 1.00 62.14 C ATOM 290 O VAL A 22 18.577 5.776 -21.972 1.00 65.14 O ATOM 291 CB VAL A 22 16.043 4.508 -23.042 1.00 13.15 C ATOM 292 CG1 VAL A 22 16.863 5.159 -24.145 1.00 15.52 C ATOM 293 CG2 VAL A 22 15.202 3.367 -23.594 1.00 30.13 C ATOM 0 H VAL A 22 15.310 3.733 -20.647 1.00 4.50 H new ATOM 0 HA VAL A 22 17.674 3.291 -22.325 1.00 22.12 H new ATOM 0 HB VAL A 22 15.369 5.260 -22.631 1.00 13.15 H new ATOM 0 HG11 VAL A 22 16.198 5.509 -24.935 1.00 15.52 H new ATOM 0 HG12 VAL A 22 17.417 6.004 -23.736 1.00 15.52 H new ATOM 0 HG13 VAL A 22 17.563 4.431 -24.556 1.00 15.52 H new ATOM 0 HG21 VAL A 22 14.560 3.741 -24.392 1.00 30.13 H new ATOM 0 HG22 VAL A 22 15.857 2.591 -23.989 1.00 30.13 H new ATOM 0 HG23 VAL A 22 14.586 2.951 -22.797 1.00 30.13 H new ATOM 303 N GLU A 23 17.388 5.532 -20.078 1.00 33.41 N ATOM 304 CA GLU A 23 18.036 6.646 -19.398 1.00 2.44 C ATOM 305 C GLU A 23 19.546 6.435 -19.325 1.00 12.51 C ATOM 306 O GLU A 23 20.308 7.386 -19.150 1.00 45.05 O ATOM 307 CB GLU A 23 17.465 6.814 -17.988 1.00 42.50 C ATOM 308 CG GLU A 23 18.527 7.040 -16.924 1.00 55.44 C ATOM 309 CD GLU A 23 17.932 7.352 -15.565 1.00 5.35 C ATOM 310 OE1 GLU A 23 16.690 7.319 -15.439 1.00 3.13 O ATOM 311 OE2 GLU A 23 18.709 7.630 -14.627 1.00 32.43 O ATOM 0 H GLU A 23 16.677 5.055 -19.523 1.00 33.41 H new ATOM 0 HA GLU A 23 17.840 7.552 -19.972 1.00 2.44 H new ATOM 0 HB2 GLU A 23 16.773 7.656 -17.983 1.00 42.50 H new ATOM 0 HB3 GLU A 23 16.888 5.926 -17.731 1.00 42.50 H new ATOM 0 HG2 GLU A 23 19.154 6.152 -16.847 1.00 55.44 H new ATOM 0 HG3 GLU A 23 19.174 7.862 -17.231 1.00 55.44 H new