USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 113 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 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.143) USER MOD Single : A 7 THR OG1 : rot -150:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLN A 2 -10.810 2.179 -2.048 1.00 0.00 N ATOM 21 CA GLN A 2 -9.388 1.876 -2.382 1.00 0.00 C ATOM 22 C GLN A 2 -8.471 3.042 -1.923 1.00 0.00 C ATOM 23 O GLN A 2 -8.753 4.245 -2.241 1.00 0.00 O ATOM 24 CB GLN A 2 -9.204 1.563 -3.893 1.00 0.00 C ATOM 25 CG GLN A 2 -9.410 0.092 -4.258 1.00 0.00 C ATOM 26 CD GLN A 2 -9.730 -0.130 -5.739 1.00 0.00 C ATOM 27 OE1 GLN A 2 -10.897 -0.109 -6.141 1.00 0.00 O ATOM 28 NE2 GLN A 2 -8.698 -0.359 -6.565 1.00 0.00 N ATOM 0 HA GLN A 2 -9.096 0.976 -1.841 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -9.905 2.170 -4.466 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -8.201 1.864 -4.195 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -8.511 -0.467 -4.001 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -10.222 -0.314 -3.654 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -7.745 -0.370 -6.200 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -8.866 -0.522 -7.558 1.00 0.00 H new ATOM 37 N ILE A 3 -7.391 2.641 -1.144 1.00 0.00 N ATOM 38 CA ILE A 3 -6.338 3.543 -0.543 1.00 0.00 C ATOM 39 C ILE A 3 -4.987 2.779 -0.488 1.00 0.00 C ATOM 40 O ILE A 3 -4.916 1.686 0.146 1.00 0.00 O ATOM 41 CB ILE A 3 -6.716 4.234 0.875 1.00 0.00 C ATOM 42 CG1 ILE A 3 -7.467 3.286 1.911 1.00 0.00 C ATOM 43 CG2 ILE A 3 -7.538 5.508 0.615 1.00 0.00 C ATOM 44 CD1 ILE A 3 -6.731 3.059 3.222 1.00 0.00 C ATOM 0 H ILE A 3 -7.233 1.659 -0.917 1.00 0.00 H new ATOM 0 HA ILE A 3 -6.260 4.403 -1.208 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.767 4.471 1.357 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -8.445 3.714 2.130 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -7.641 2.320 1.437 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.794 5.976 1.566 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.951 6.203 0.015 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -8.452 5.249 0.080 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -7.320 2.401 3.861 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.764 2.598 3.021 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.580 4.014 3.725 1.00 0.00 H new ATOM 56 N PHE A 4 -3.964 3.368 -1.221 1.00 0.00 N ATOM 57 CA PHE A 4 -2.577 2.820 -1.391 1.00 0.00 C ATOM 58 C PHE A 4 -1.596 3.297 -0.288 1.00 0.00 C ATOM 59 O PHE A 4 -1.680 4.481 0.161 1.00 0.00 O ATOM 60 CB PHE A 4 -2.045 3.207 -2.811 1.00 0.00 C ATOM 61 CG PHE A 4 -2.199 2.174 -3.940 1.00 0.00 C ATOM 62 CD1 PHE A 4 -3.520 1.999 -4.723 1.00 0.00 C ATOM 63 CD2 PHE A 4 -1.001 1.327 -4.357 1.00 0.00 C ATOM 64 CE1 PHE A 4 -3.619 1.015 -5.868 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.106 0.336 -5.500 1.00 0.00 C ATOM 66 CZ PHE A 4 -2.412 0.182 -6.257 1.00 0.00 C ATOM 0 H PHE A 4 -4.096 4.251 -1.713 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.634 1.736 -1.293 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.552 4.121 -3.121 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.986 3.446 -2.718 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.384 2.587 -4.449 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.064 1.435 -3.830 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.548 0.906 -6.408 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -0.250 -0.261 -5.776 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.482 -0.521 -7.074 1.00 0.00 H new ATOM 76 N VAL A 5 -0.670 2.329 0.114 1.00 0.00 N ATOM 77 CA VAL A 5 0.400 2.505 1.148 1.00 0.00 C ATOM 78 C VAL A 5 1.765 1.930 0.587 1.00 0.00 C ATOM 79 O VAL A 5 1.796 0.731 0.195 1.00 0.00 O ATOM 80 CB VAL A 5 -0.095 1.948 2.604 1.00 0.00 C ATOM 81 CG1 VAL A 5 -0.239 0.405 2.758 1.00 0.00 C ATOM 82 CG2 VAL A 5 0.728 2.524 3.775 1.00 0.00 C ATOM 0 H VAL A 5 -0.664 1.393 -0.292 1.00 0.00 H new ATOM 0 HA VAL A 5 0.599 3.558 1.346 1.00 0.00 H new ATOM 0 HB VAL A 5 -1.116 2.328 2.648 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.573 0.170 3.769 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.969 0.034 2.039 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.725 -0.070 2.575 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.355 2.119 4.716 1.00 0.00 H new ATOM 0 HG22 VAL A 5 1.776 2.250 3.653 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.636 3.610 3.785 1.00 0.00 H new ATOM 92 N LYS A 6 2.825 2.830 0.569 1.00 0.00 N ATOM 93 CA LYS A 6 4.208 2.536 0.076 1.00 0.00 C ATOM 94 C LYS A 6 5.280 2.668 1.200 1.00 0.00 C ATOM 95 O LYS A 6 5.162 3.571 2.082 1.00 0.00 O ATOM 96 CB LYS A 6 4.541 3.458 -1.125 1.00 0.00 C ATOM 97 CG LYS A 6 5.248 2.757 -2.299 1.00 0.00 C ATOM 98 CD LYS A 6 5.154 3.558 -3.611 1.00 0.00 C ATOM 99 CE LYS A 6 6.382 3.375 -4.511 1.00 0.00 C ATOM 100 NZ LYS A 6 6.231 2.216 -5.439 1.00 0.00 N ATOM 0 H LYS A 6 2.725 3.788 0.904 1.00 0.00 H new ATOM 0 HA LYS A 6 4.233 1.497 -0.251 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.616 3.904 -1.490 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.172 4.275 -0.774 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.297 2.602 -2.046 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.807 1.771 -2.447 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.261 3.250 -4.156 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.036 4.616 -3.377 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.545 4.284 -5.090 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.267 3.229 -3.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.980 2.248 -6.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.306 1.329 -4.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.302 2.262 -5.904 1.00 0.00 H new ATOM 114 N THR A 7 6.317 1.739 1.113 1.00 0.00 N ATOM 115 CA THR A 7 7.495 1.630 2.051 1.00 0.00 C ATOM 116 C THR A 7 8.833 1.966 1.326 1.00 0.00 C ATOM 117 O THR A 7 8.988 1.634 0.112 1.00 0.00 O ATOM 118 CB THR A 7 7.620 0.214 2.727 1.00 0.00 C ATOM 119 OG1 THR A 7 7.401 -0.835 1.777 1.00 0.00 O ATOM 120 CG2 THR A 7 6.655 0.046 3.905 1.00 0.00 C ATOM 0 H THR A 7 6.347 1.038 0.372 1.00 0.00 H new ATOM 0 HA THR A 7 7.306 2.362 2.837 1.00 0.00 H new ATOM 0 HB THR A 7 8.638 0.146 3.110 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.017 -1.613 2.232 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.779 -0.947 4.338 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.869 0.801 4.661 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.629 0.164 3.555 1.00 0.00 H new ATOM 128 N LEU A 8 9.784 2.632 2.112 1.00 0.00 N ATOM 129 CA LEU A 8 11.167 3.079 1.660 1.00 0.00 C ATOM 130 C LEU A 8 12.172 1.893 1.383 1.00 0.00 C ATOM 131 O LEU A 8 13.173 2.105 0.629 1.00 0.00 O ATOM 132 CB LEU A 8 11.757 4.075 2.710 1.00 0.00 C ATOM 133 CG LEU A 8 12.221 5.464 2.143 1.00 0.00 C ATOM 134 CD1 LEU A 8 11.328 6.614 2.624 1.00 0.00 C ATOM 135 CD2 LEU A 8 13.679 5.763 2.498 1.00 0.00 C ATOM 0 H LEU A 8 9.600 2.871 3.086 1.00 0.00 H new ATOM 0 HA LEU A 8 11.039 3.574 0.697 1.00 0.00 H new ATOM 0 HB2 LEU A 8 11.006 4.250 3.480 1.00 0.00 H new ATOM 0 HB3 LEU A 8 12.608 3.599 3.197 1.00 0.00 H new ATOM 0 HG LEU A 8 12.131 5.391 1.059 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.688 7.554 2.206 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.303 6.440 2.296 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.357 6.666 3.712 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.962 6.732 2.088 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.793 5.780 3.582 1.00 0.00 H new ATOM 0 HD23 LEU A 8 14.322 4.990 2.078 1.00 0.00 H new ATOM 147 N ASP A 9 11.860 0.657 1.977 1.00 0.00 N ATOM 148 CA ASP A 9 12.659 -0.627 1.845 1.00 0.00 C ATOM 149 C ASP A 9 12.565 -1.272 0.426 1.00 0.00 C ATOM 150 O ASP A 9 13.611 -1.800 -0.048 1.00 0.00 O ATOM 151 CB ASP A 9 12.231 -1.650 2.930 1.00 0.00 C ATOM 152 CG ASP A 9 13.400 -2.440 3.506 1.00 0.00 C ATOM 153 OD1 ASP A 9 13.991 -1.986 4.513 1.00 0.00 O ATOM 154 OD2 ASP A 9 13.717 -3.523 2.961 1.00 0.00 O ATOM 0 H ASP A 9 11.034 0.539 2.564 1.00 0.00 H new ATOM 0 HA ASP A 9 13.703 -0.353 1.993 1.00 0.00 H new ATOM 0 HB2 ASP A 9 11.725 -1.122 3.738 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.508 -2.344 2.501 1.00 0.00 H new ATOM 159 N GLY A 10 11.319 -1.189 -0.216 1.00 0.00 N ATOM 160 CA GLY A 10 11.025 -1.720 -1.578 1.00 0.00 C ATOM 161 C GLY A 10 9.888 -2.740 -1.614 1.00 0.00 C ATOM 162 O GLY A 10 10.100 -3.841 -2.184 1.00 0.00 O ATOM 0 H GLY A 10 10.510 -0.747 0.220 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.774 -0.887 -2.235 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.927 -2.182 -1.979 1.00 0.00 H new ATOM 166 N LYS A 11 8.690 -2.341 -1.008 1.00 0.00 N ATOM 167 CA LYS A 11 7.425 -3.156 -0.927 1.00 0.00 C ATOM 168 C LYS A 11 6.167 -2.292 -1.228 1.00 0.00 C ATOM 169 O LYS A 11 6.114 -1.090 -0.806 1.00 0.00 O ATOM 170 CB LYS A 11 7.288 -3.837 0.468 1.00 0.00 C ATOM 171 CG LYS A 11 7.624 -5.349 0.498 1.00 0.00 C ATOM 172 CD LYS A 11 8.867 -5.698 1.363 1.00 0.00 C ATOM 173 CE LYS A 11 8.540 -6.595 2.566 1.00 0.00 C ATOM 174 NZ LYS A 11 8.607 -8.042 2.218 1.00 0.00 N ATOM 0 H LYS A 11 8.593 -1.429 -0.561 1.00 0.00 H new ATOM 0 HA LYS A 11 7.492 -3.932 -1.690 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.941 -3.322 1.172 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.266 -3.701 0.823 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.762 -5.896 0.880 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.794 -5.694 -0.522 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.607 -6.197 0.738 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.322 -4.775 1.721 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.238 -6.384 3.376 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.543 -6.357 2.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.380 -8.612 3.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.923 -8.250 1.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.566 -8.276 1.890 1.00 0.00 H new ATOM 188 N THR A 12 5.169 -2.942 -1.954 1.00 0.00 N ATOM 189 CA THR A 12 3.854 -2.335 -2.362 1.00 0.00 C ATOM 190 C THR A 12 2.688 -3.325 -2.087 1.00 0.00 C ATOM 191 O THR A 12 2.762 -4.525 -2.505 1.00 0.00 O ATOM 192 CB THR A 12 3.818 -1.841 -3.861 1.00 0.00 C ATOM 193 OG1 THR A 12 4.429 -2.800 -4.739 1.00 0.00 O ATOM 194 CG2 THR A 12 4.500 -0.481 -4.033 1.00 0.00 C ATOM 0 H THR A 12 5.270 -3.907 -2.267 1.00 0.00 H new ATOM 0 HA THR A 12 3.730 -1.443 -1.747 1.00 0.00 H new ATOM 0 HB THR A 12 2.767 -1.732 -4.127 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.392 -2.470 -5.661 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.452 -0.180 -5.079 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.992 0.261 -3.418 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.543 -0.555 -3.724 1.00 0.00 H new ATOM 202 N ILE A 13 1.634 -2.785 -1.343 1.00 0.00 N ATOM 203 CA ILE A 13 0.369 -3.516 -0.905 1.00 0.00 C ATOM 204 C ILE A 13 -0.829 -2.534 -0.748 1.00 0.00 C ATOM 205 O ILE A 13 -0.635 -1.417 -0.185 1.00 0.00 O ATOM 206 CB ILE A 13 0.508 -4.434 0.420 1.00 0.00 C ATOM 207 CG1 ILE A 13 1.310 -3.777 1.638 1.00 0.00 C ATOM 208 CG2 ILE A 13 1.117 -5.794 0.043 1.00 0.00 C ATOM 209 CD1 ILE A 13 0.521 -3.676 2.940 1.00 0.00 C ATOM 0 H ILE A 13 1.646 -1.815 -1.029 1.00 0.00 H new ATOM 0 HA ILE A 13 0.181 -4.215 -1.720 1.00 0.00 H new ATOM 0 HB ILE A 13 -0.507 -4.551 0.799 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.211 -4.362 1.820 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.633 -2.778 1.346 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.210 -6.411 0.937 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.471 -6.295 -0.678 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.103 -5.642 -0.397 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.144 -3.219 3.709 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.367 -3.064 2.781 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.221 -4.673 3.262 1.00 0.00 H new ATOM 221 N THR A 14 -2.046 -2.998 -1.250 1.00 0.00 N ATOM 222 CA THR A 14 -3.349 -2.236 -1.211 1.00 0.00 C ATOM 223 C THR A 14 -4.102 -2.443 0.134 1.00 0.00 C ATOM 224 O THR A 14 -4.108 -3.594 0.682 1.00 0.00 O ATOM 225 CB THR A 14 -4.339 -2.594 -2.387 1.00 0.00 C ATOM 226 OG1 THR A 14 -4.445 -4.015 -2.562 1.00 0.00 O ATOM 227 CG2 THR A 14 -3.961 -1.949 -3.708 1.00 0.00 C ATOM 0 H THR A 14 -2.138 -3.913 -1.691 1.00 0.00 H new ATOM 0 HA THR A 14 -3.050 -1.194 -1.324 1.00 0.00 H new ATOM 0 HB THR A 14 -5.305 -2.187 -2.089 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.066 -4.209 -3.295 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.682 -2.236 -4.473 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.962 -0.865 -3.597 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.966 -2.282 -4.004 1.00 0.00 H new