USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 97 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 MET CE :methyl -159:sc= -0.142 (180deg=-0.666) USER MOD Single : A 1 MET N :NH3+ 167:sc= -0.11 (180deg=-0.496) USER MOD Single : A 5 THR OG1 : rot -65:sc= 0.539 USER MOD Single : A 7 GLN : amide:sc= -3.69! K(o=-3.7!,f=-0.12) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 10.368 -0.452 -7.684 1.00 0.00 N ATOM 8 CA MET A 1 9.534 0.704 -7.372 1.00 0.00 C ATOM 9 C MET A 1 9.417 0.898 -5.863 1.00 0.00 C ATOM 10 O MET A 1 8.484 1.537 -5.379 1.00 0.00 O ATOM 11 CB MET A 1 8.144 0.538 -7.988 1.00 0.00 C ATOM 12 CG MET A 1 7.412 -0.708 -7.516 1.00 0.00 C ATOM 13 SD MET A 1 5.780 -0.881 -8.263 1.00 0.00 S ATOM 14 CE MET A 1 4.966 0.593 -7.649 1.00 0.00 C ATOM 0 H1 MET A 1 10.258 -0.698 -8.688 1.00 0.00 H new ATOM 0 H2 MET A 1 11.364 -0.224 -7.490 1.00 0.00 H new ATOM 0 H3 MET A 1 10.077 -1.259 -7.096 1.00 0.00 H new ATOM 0 HA MET A 1 10.007 1.589 -7.798 1.00 0.00 H new ATOM 0 HB2 MET A 1 7.543 1.415 -7.748 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.239 0.504 -9.073 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.011 -1.588 -7.753 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.309 -0.675 -6.431 1.00 0.00 H new ATOM 0 HE1 MET A 1 3.885 0.459 -7.697 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.264 0.769 -6.615 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.253 1.449 -8.260 1.00 0.00 H new ATOM 24 N ASP A 2 10.377 0.346 -5.127 1.00 0.00 N ATOM 25 CA ASP A 2 10.386 0.456 -3.672 1.00 0.00 C ATOM 26 C ASP A 2 11.816 0.515 -3.150 1.00 0.00 C ATOM 27 O ASP A 2 12.696 -0.182 -3.657 1.00 0.00 O ATOM 28 CB ASP A 2 9.650 -0.726 -3.041 1.00 0.00 C ATOM 29 CG ASP A 2 8.191 -0.786 -3.449 1.00 0.00 C ATOM 30 OD1 ASP A 2 7.873 -1.508 -4.417 1.00 0.00 O ATOM 31 OD2 ASP A 2 7.364 -0.111 -2.799 1.00 0.00 O ATOM 0 H ASP A 2 11.159 -0.182 -5.514 1.00 0.00 H new ATOM 0 HA ASP A 2 9.873 1.377 -3.397 1.00 0.00 H new ATOM 0 HB2 ASP A 2 10.143 -1.654 -3.331 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.718 -0.655 -1.955 1.00 0.00 H new ATOM 36 N TRP A 3 12.044 1.351 -2.138 1.00 0.00 N ATOM 37 CA TRP A 3 13.373 1.501 -1.554 1.00 0.00 C ATOM 38 C TRP A 3 14.362 2.017 -2.588 1.00 0.00 C ATOM 39 O TRP A 3 14.074 2.035 -3.786 1.00 0.00 O ATOM 40 CB TRP A 3 13.871 0.160 -1.004 1.00 0.00 C ATOM 41 CG TRP A 3 15.257 0.208 -0.421 1.00 0.00 C ATOM 42 CD1 TRP A 3 16.359 -0.488 -0.828 1.00 0.00 C ATOM 43 CD2 TRP A 3 15.679 1.008 0.673 1.00 0.00 C ATOM 44 NE1 TRP A 3 17.439 -0.168 -0.037 1.00 0.00 N ATOM 45 CE2 TRP A 3 17.042 0.755 0.893 1.00 0.00 C ATOM 46 CE3 TRP A 3 15.022 1.913 1.481 1.00 0.00 C ATOM 47 CZ2 TRP A 3 17.760 1.387 1.905 1.00 0.00 C ATOM 48 CZ3 TRP A 3 15.724 2.546 2.488 1.00 0.00 C ATOM 49 CH2 TRP A 3 17.085 2.280 2.694 1.00 0.00 C ATOM 0 H TRP A 3 11.326 1.933 -1.707 1.00 0.00 H new ATOM 0 HA TRP A 3 13.300 2.222 -0.740 1.00 0.00 H new ATOM 0 HB2 TRP A 3 13.178 -0.185 -0.236 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.852 -0.578 -1.806 1.00 0.00 H new ATOM 0 HD1 TRP A 3 16.380 -1.188 -1.651 1.00 0.00 H new ATOM 0 HE1 TRP A 3 18.379 -0.554 -0.128 1.00 0.00 H new ATOM 0 HE3 TRP A 3 13.974 2.123 1.328 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 18.809 1.181 2.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 15.218 3.256 3.125 1.00 0.00 H new ATOM 0 HH2 TRP A 3 17.610 2.788 3.489 1.00 0.00 H new ATOM 60 N GLY A 4 15.522 2.447 -2.118 1.00 0.00 N ATOM 61 CA GLY A 4 16.549 2.923 -3.012 1.00 0.00 C ATOM 62 C GLY A 4 16.907 1.872 -4.050 1.00 0.00 C ATOM 63 O GLY A 4 17.525 2.173 -5.071 1.00 0.00 O ATOM 0 H GLY A 4 15.769 2.474 -1.129 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.208 3.830 -3.512 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.438 3.190 -2.440 1.00 0.00 H new ATOM 67 N THR A 5 16.499 0.631 -3.771 1.00 0.00 N ATOM 68 CA THR A 5 16.744 -0.507 -4.654 1.00 0.00 C ATOM 69 C THR A 5 16.251 -1.798 -3.995 1.00 0.00 C ATOM 70 O THR A 5 17.044 -2.639 -3.570 1.00 0.00 O ATOM 71 CB THR A 5 18.239 -0.650 -5.012 1.00 0.00 C ATOM 72 OG1 THR A 5 18.466 -1.891 -5.689 1.00 0.00 O ATOM 73 CG2 THR A 5 19.109 -0.577 -3.765 1.00 0.00 C ATOM 0 H THR A 5 15.988 0.389 -2.922 1.00 0.00 H new ATOM 0 HA THR A 5 16.194 -0.326 -5.577 1.00 0.00 H new ATOM 0 HB THR A 5 18.510 0.176 -5.670 1.00 0.00 H new ATOM 0 HG1 THR A 5 18.279 -2.635 -5.079 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.157 -0.680 -4.046 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.959 0.384 -3.272 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.835 -1.382 -3.083 1.00 0.00 H new ATOM 81 N LEU A 6 14.931 -1.937 -3.911 1.00 0.00 N ATOM 82 CA LEU A 6 14.311 -3.101 -3.282 1.00 0.00 C ATOM 83 C LEU A 6 12.916 -3.324 -3.847 1.00 0.00 C ATOM 84 O LEU A 6 12.555 -2.756 -4.878 1.00 0.00 O ATOM 85 CB LEU A 6 14.206 -2.854 -1.779 1.00 0.00 C ATOM 86 CG LEU A 6 14.134 -4.081 -0.879 1.00 0.00 C ATOM 87 CD1 LEU A 6 15.351 -4.126 0.032 1.00 0.00 C ATOM 88 CD2 LEU A 6 12.859 -4.044 -0.054 1.00 0.00 C ATOM 0 H LEU A 6 14.266 -1.254 -4.273 1.00 0.00 H new ATOM 0 HA LEU A 6 14.921 -3.983 -3.480 1.00 0.00 H new ATOM 0 HB2 LEU A 6 15.067 -2.259 -1.473 1.00 0.00 H new ATOM 0 HB3 LEU A 6 13.319 -2.248 -1.597 1.00 0.00 H new ATOM 0 HG LEU A 6 14.125 -4.979 -1.497 1.00 0.00 H new ATOM 0 HD11 LEU A 6 15.293 -5.006 0.673 1.00 0.00 H new ATOM 0 HD12 LEU A 6 16.256 -4.176 -0.573 1.00 0.00 H new ATOM 0 HD13 LEU A 6 15.377 -3.228 0.650 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.815 -4.925 0.587 1.00 0.00 H new ATOM 0 HD22 LEU A 6 12.851 -3.145 0.563 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.995 -4.036 -0.719 1.00 0.00 H new ATOM 100 N GLN A 7 12.133 -4.153 -3.167 1.00 0.00 N ATOM 101 CA GLN A 7 10.774 -4.420 -3.587 1.00 0.00 C ATOM 102 C GLN A 7 9.878 -4.674 -2.380 1.00 0.00 C ATOM 103 O GLN A 7 8.839 -4.030 -2.229 1.00 0.00 O ATOM 104 CB GLN A 7 10.735 -5.600 -4.566 1.00 0.00 C ATOM 105 CG GLN A 7 9.540 -6.527 -4.390 1.00 0.00 C ATOM 106 CD GLN A 7 8.242 -5.955 -4.941 1.00 0.00 C ATOM 107 OE1 GLN A 7 7.380 -6.698 -5.410 1.00 0.00 O ATOM 108 NE2 GLN A 7 8.088 -4.635 -4.883 1.00 0.00 N ATOM 0 H GLN A 7 12.421 -4.649 -2.323 1.00 0.00 H new ATOM 0 HA GLN A 7 10.393 -3.541 -4.106 1.00 0.00 H new ATOM 0 HB2 GLN A 7 10.730 -5.211 -5.584 1.00 0.00 H new ATOM 0 HB3 GLN A 7 11.650 -6.181 -4.451 1.00 0.00 H new ATOM 0 HG2 GLN A 7 9.749 -7.475 -4.886 1.00 0.00 H new ATOM 0 HG3 GLN A 7 9.411 -6.743 -3.330 1.00 0.00 H new ATOM 0 HE21 GLN A 7 8.826 -4.052 -4.487 1.00 0.00 H new ATOM 0 HE22 GLN A 7 7.232 -4.205 -5.235 1.00 0.00 H new ATOM 117 N THR A 8 10.274 -5.612 -1.523 1.00 0.00 N ATOM 118 CA THR A 8 9.492 -5.914 -0.333 1.00 0.00 C ATOM 119 C THR A 8 9.516 -4.729 0.613 1.00 0.00 C ATOM 120 O THR A 8 10.360 -4.632 1.504 1.00 0.00 O ATOM 121 CB THR A 8 9.989 -7.181 0.390 1.00 0.00 C ATOM 122 OG1 THR A 8 9.381 -7.279 1.684 1.00 0.00 O ATOM 123 CG2 THR A 8 11.503 -7.174 0.533 1.00 0.00 C ATOM 0 H THR A 8 11.122 -6.169 -1.630 1.00 0.00 H new ATOM 0 HA THR A 8 8.469 -6.109 -0.655 1.00 0.00 H new ATOM 0 HB THR A 8 9.706 -8.045 -0.211 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.701 -8.088 2.136 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.824 -8.080 1.047 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.962 -7.135 -0.455 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.810 -6.302 1.110 1.00 0.00 H new ATOM 131 N ILE A 9 8.567 -3.833 0.401 1.00 0.00 N ATOM 132 CA ILE A 9 8.471 -2.619 1.178 1.00 0.00 C ATOM 133 C ILE A 9 7.039 -2.109 1.223 1.00 0.00 C ATOM 134 O ILE A 9 6.550 -1.672 2.265 1.00 0.00 O ATOM 135 CB ILE A 9 9.397 -1.565 0.547 1.00 0.00 C ATOM 136 CG1 ILE A 9 10.759 -1.567 1.242 1.00 0.00 C ATOM 137 CG2 ILE A 9 8.770 -0.177 0.563 1.00 0.00 C ATOM 138 CD1 ILE A 9 10.713 -1.115 2.687 1.00 0.00 C ATOM 0 H ILE A 9 7.846 -3.930 -0.313 1.00 0.00 H new ATOM 0 HA ILE A 9 8.776 -2.820 2.205 1.00 0.00 H new ATOM 0 HB ILE A 9 9.544 -1.834 -0.499 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.176 -2.573 1.200 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.438 -0.917 0.690 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.456 0.538 0.108 1.00 0.00 H new ATOM 0 HG22 ILE A 9 7.837 -0.193 -0.000 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.567 0.119 1.592 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.717 -1.144 3.110 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.327 -0.097 2.738 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.061 -1.778 3.255 1.00 0.00 H new ATOM 150 N LEU A 10 6.379 -2.173 0.081 1.00 0.00 N ATOM 151 CA LEU A 10 5.004 -1.722 -0.042 1.00 0.00 C ATOM 152 C LEU A 10 4.414 -2.186 -1.371 1.00 0.00 C ATOM 153 O LEU A 10 4.948 -1.884 -2.438 1.00 0.00 O ATOM 154 CB LEU A 10 4.959 -0.190 0.086 1.00 0.00 C ATOM 155 CG LEU A 10 3.635 0.494 -0.288 1.00 0.00 C ATOM 156 CD1 LEU A 10 3.519 0.651 -1.796 1.00 0.00 C ATOM 157 CD2 LEU A 10 2.443 -0.264 0.278 1.00 0.00 C ATOM 0 H LEU A 10 6.778 -2.537 -0.784 1.00 0.00 H new ATOM 0 HA LEU A 10 4.401 -2.155 0.756 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.199 0.073 1.116 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.747 0.227 -0.541 1.00 0.00 H new ATOM 0 HG LEU A 10 3.632 1.489 0.158 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.574 1.137 -2.040 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.346 1.259 -2.163 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.554 -0.331 -2.268 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.521 0.245 -0.004 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.434 -1.278 -0.121 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.519 -0.302 1.365 1.00 0.00 H new ATOM 169 N GLY A 11 3.317 -2.931 -1.294 1.00 0.00 N ATOM 170 CA GLY A 11 2.668 -3.427 -2.494 1.00 0.00 C ATOM 171 C GLY A 11 1.167 -3.225 -2.459 1.00 0.00 C ATOM 172 O GLY A 11 0.402 -4.169 -2.654 1.00 0.00 O ATOM 0 H GLY A 11 2.865 -3.201 -0.421 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.081 -2.918 -3.365 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.887 -4.488 -2.611 1.00 0.00 H new ATOM 176 N ARG A 12 0.749 -1.988 -2.208 1.00 0.00 N ATOM 177 CA ARG A 12 -0.669 -1.654 -2.140 1.00 0.00 C ATOM 178 C ARG A 12 -1.374 -2.502 -1.085 1.00 0.00 C ATOM 179 O ARG A 12 -2.108 -3.436 -1.411 1.00 0.00 O ATOM 180 CB ARG A 12 -1.333 -1.849 -3.506 1.00 0.00 C ATOM 181 CG ARG A 12 -2.784 -1.396 -3.550 1.00 0.00 C ATOM 182 CD ARG A 12 -3.397 -1.617 -4.924 1.00 0.00 C ATOM 183 NE ARG A 12 -4.792 -1.191 -4.978 1.00 0.00 N ATOM 184 CZ ARG A 12 -5.536 -1.234 -6.079 1.00 0.00 C ATOM 185 NH1 ARG A 12 -5.019 -1.684 -7.215 1.00 0.00 N ATOM 186 NH2 ARG A 12 -6.797 -0.828 -6.046 1.00 0.00 N ATOM 0 H ARG A 12 1.375 -1.198 -2.048 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.757 -0.605 -1.856 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.767 -1.299 -4.257 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.282 -2.903 -3.778 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.359 -1.942 -2.802 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.844 -0.339 -3.290 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.822 -1.068 -5.670 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.331 -2.673 -5.184 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.221 -0.840 -4.122 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.049 -1.998 -7.245 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.592 -1.716 -8.058 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.199 -0.482 -5.175 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.366 -0.862 -6.892 1.00 0.00 H new