USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -132:sc= 0.0547 (180deg=-0.342) USER MOD Single : A 5 THR OG1 : rot -25:sc= 0.96 USER MOD Single : A 7 GLN : amide:sc= -1.08 K(o=-1.1,f=-0.15) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 6.445 1.460 -6.723 1.00 0.00 N ATOM 8 CA MET A 1 7.707 0.872 -6.288 1.00 0.00 C ATOM 9 C MET A 1 7.756 0.753 -4.769 1.00 0.00 C ATOM 10 O MET A 1 6.783 1.057 -4.080 1.00 0.00 O ATOM 11 CB MET A 1 8.883 1.714 -6.786 1.00 0.00 C ATOM 12 CG MET A 1 8.947 1.834 -8.300 1.00 0.00 C ATOM 13 SD MET A 1 10.339 2.833 -8.860 1.00 0.00 S ATOM 14 CE MET A 1 10.112 2.765 -10.635 1.00 0.00 C ATOM 0 H1 MET A 1 6.043 0.889 -7.494 1.00 0.00 H new ATOM 0 H2 MET A 1 5.779 1.481 -5.925 1.00 0.00 H new ATOM 0 H3 MET A 1 6.612 2.429 -7.061 1.00 0.00 H new ATOM 0 HA MET A 1 7.780 -0.129 -6.714 1.00 0.00 H new ATOM 0 HB2 MET A 1 8.813 2.712 -6.353 1.00 0.00 H new ATOM 0 HB3 MET A 1 9.813 1.274 -6.425 1.00 0.00 H new ATOM 0 HG2 MET A 1 9.021 0.838 -8.737 1.00 0.00 H new ATOM 0 HG3 MET A 1 8.019 2.274 -8.665 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.899 3.339 -11.125 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.158 1.728 -10.968 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.141 3.187 -10.894 1.00 0.00 H new ATOM 24 N ASP A 2 8.900 0.310 -4.252 1.00 0.00 N ATOM 25 CA ASP A 2 9.080 0.150 -2.814 1.00 0.00 C ATOM 26 C ASP A 2 10.535 0.389 -2.431 1.00 0.00 C ATOM 27 O ASP A 2 11.445 -0.093 -3.105 1.00 0.00 O ATOM 28 CB ASP A 2 8.649 -1.250 -2.374 1.00 0.00 C ATOM 29 CG ASP A 2 7.181 -1.517 -2.644 1.00 0.00 C ATOM 30 OD1 ASP A 2 6.861 -2.019 -3.742 1.00 0.00 O ATOM 31 OD2 ASP A 2 6.353 -1.227 -1.756 1.00 0.00 O ATOM 0 H ASP A 2 9.716 0.056 -4.809 1.00 0.00 H new ATOM 0 HA ASP A 2 8.456 0.886 -2.307 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.252 -1.993 -2.896 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.847 -1.370 -1.309 1.00 0.00 H new ATOM 36 N TRP A 3 10.749 1.137 -1.349 1.00 0.00 N ATOM 37 CA TRP A 3 12.100 1.444 -0.887 1.00 0.00 C ATOM 38 C TRP A 3 12.856 2.229 -1.947 1.00 0.00 C ATOM 39 O TRP A 3 12.423 2.318 -3.096 1.00 0.00 O ATOM 40 CB TRP A 3 12.864 0.153 -0.576 1.00 0.00 C ATOM 41 CG TRP A 3 14.282 0.369 -0.118 1.00 0.00 C ATOM 42 CD1 TRP A 3 15.429 -0.101 -0.693 1.00 0.00 C ATOM 43 CD2 TRP A 3 14.688 1.117 1.016 1.00 0.00 C ATOM 44 NE1 TRP A 3 16.523 0.315 0.031 1.00 0.00 N ATOM 45 CE2 TRP A 3 16.089 1.068 1.088 1.00 0.00 C ATOM 46 CE3 TRP A 3 13.987 1.820 1.971 1.00 0.00 C ATOM 47 CZ2 TRP A 3 16.802 1.709 2.098 1.00 0.00 C ATOM 48 CZ3 TRP A 3 14.683 2.461 2.978 1.00 0.00 C ATOM 49 CH2 TRP A 3 16.082 2.401 3.035 1.00 0.00 C ATOM 0 H TRP A 3 10.006 1.540 -0.778 1.00 0.00 H new ATOM 0 HA TRP A 3 12.021 2.044 0.020 1.00 0.00 H new ATOM 0 HB2 TRP A 3 12.325 -0.398 0.195 1.00 0.00 H new ATOM 0 HB3 TRP A 3 12.874 -0.474 -1.468 1.00 0.00 H new ATOM 0 HD1 TRP A 3 15.471 -0.709 -1.584 1.00 0.00 H new ATOM 0 HE1 TRP A 3 17.496 0.098 -0.185 1.00 0.00 H new ATOM 0 HE3 TRP A 3 12.909 1.869 1.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 17.880 1.662 2.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 14.142 3.015 3.731 1.00 0.00 H new ATOM 0 HH2 TRP A 3 16.602 2.910 3.833 1.00 0.00 H new ATOM 60 N GLY A 4 13.979 2.810 -1.552 1.00 0.00 N ATOM 61 CA GLY A 4 14.790 3.542 -2.491 1.00 0.00 C ATOM 62 C GLY A 4 15.064 2.707 -3.729 1.00 0.00 C ATOM 63 O GLY A 4 15.181 3.230 -4.838 1.00 0.00 O ATOM 0 H GLY A 4 14.339 2.785 -0.598 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.284 4.465 -2.774 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.732 3.826 -2.022 1.00 0.00 H new ATOM 67 N THR A 5 15.146 1.393 -3.518 1.00 0.00 N ATOM 68 CA THR A 5 15.385 0.421 -4.583 1.00 0.00 C ATOM 69 C THR A 5 15.143 -0.992 -4.051 1.00 0.00 C ATOM 70 O THR A 5 16.086 -1.730 -3.763 1.00 0.00 O ATOM 71 CB THR A 5 16.821 0.511 -5.143 1.00 0.00 C ATOM 72 OG1 THR A 5 17.100 1.843 -5.584 1.00 0.00 O ATOM 73 CG2 THR A 5 17.011 -0.456 -6.304 1.00 0.00 C ATOM 0 H THR A 5 15.047 0.971 -2.595 1.00 0.00 H new ATOM 0 HA THR A 5 14.694 0.649 -5.394 1.00 0.00 H new ATOM 0 HB THR A 5 17.511 0.242 -4.343 1.00 0.00 H new ATOM 0 HG1 THR A 5 16.260 2.296 -5.809 1.00 0.00 H new ATOM 0 HG21 THR A 5 18.030 -0.375 -6.682 1.00 0.00 H new ATOM 0 HG22 THR A 5 16.831 -1.475 -5.962 1.00 0.00 H new ATOM 0 HG23 THR A 5 16.308 -0.211 -7.100 1.00 0.00 H new ATOM 81 N LEU A 6 13.870 -1.353 -3.909 1.00 0.00 N ATOM 82 CA LEU A 6 13.491 -2.663 -3.384 1.00 0.00 C ATOM 83 C LEU A 6 12.082 -3.028 -3.828 1.00 0.00 C ATOM 84 O LEU A 6 11.521 -2.401 -4.727 1.00 0.00 O ATOM 85 CB LEU A 6 13.535 -2.614 -1.860 1.00 0.00 C ATOM 86 CG LEU A 6 13.757 -3.933 -1.129 1.00 0.00 C ATOM 87 CD1 LEU A 6 15.061 -3.877 -0.349 1.00 0.00 C ATOM 88 CD2 LEU A 6 12.595 -4.209 -0.190 1.00 0.00 C ATOM 0 H LEU A 6 13.080 -0.754 -4.151 1.00 0.00 H new ATOM 0 HA LEU A 6 14.185 -3.413 -3.763 1.00 0.00 H new ATOM 0 HB2 LEU A 6 14.329 -1.927 -1.566 1.00 0.00 H new ATOM 0 HB3 LEU A 6 12.596 -2.186 -1.508 1.00 0.00 H new ATOM 0 HG LEU A 6 13.816 -4.740 -1.859 1.00 0.00 H new ATOM 0 HD11 LEU A 6 15.215 -4.822 0.171 1.00 0.00 H new ATOM 0 HD12 LEU A 6 15.889 -3.703 -1.036 1.00 0.00 H new ATOM 0 HD13 LEU A 6 15.016 -3.066 0.378 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.762 -5.153 0.328 1.00 0.00 H new ATOM 0 HD22 LEU A 6 12.518 -3.403 0.540 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.670 -4.269 -0.764 1.00 0.00 H new ATOM 100 N GLN A 7 11.515 -4.045 -3.191 1.00 0.00 N ATOM 101 CA GLN A 7 10.168 -4.473 -3.497 1.00 0.00 C ATOM 102 C GLN A 7 9.476 -4.986 -2.240 1.00 0.00 C ATOM 103 O GLN A 7 8.443 -4.452 -1.836 1.00 0.00 O ATOM 104 CB GLN A 7 10.193 -5.542 -4.595 1.00 0.00 C ATOM 105 CG GLN A 7 9.073 -6.562 -4.495 1.00 0.00 C ATOM 106 CD GLN A 7 7.716 -5.987 -4.855 1.00 0.00 C ATOM 107 OE1 GLN A 7 7.332 -5.961 -6.023 1.00 0.00 O ATOM 108 NE2 GLN A 7 6.977 -5.536 -3.849 1.00 0.00 N ATOM 0 H GLN A 7 11.974 -4.586 -2.458 1.00 0.00 H new ATOM 0 HA GLN A 7 9.598 -3.621 -3.867 1.00 0.00 H new ATOM 0 HB2 GLN A 7 10.136 -5.051 -5.566 1.00 0.00 H new ATOM 0 HB3 GLN A 7 11.149 -6.064 -4.557 1.00 0.00 H new ATOM 0 HG2 GLN A 7 9.293 -7.401 -5.155 1.00 0.00 H new ATOM 0 HG3 GLN A 7 9.037 -6.956 -3.479 1.00 0.00 H new ATOM 0 HE21 GLN A 7 7.335 -5.577 -2.895 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.051 -5.149 -4.030 1.00 0.00 H new ATOM 117 N THR A 8 10.046 -6.017 -1.619 1.00 0.00 N ATOM 118 CA THR A 8 9.467 -6.570 -0.402 1.00 0.00 C ATOM 119 C THR A 8 9.452 -5.521 0.691 1.00 0.00 C ATOM 120 O THR A 8 10.394 -5.390 1.473 1.00 0.00 O ATOM 121 CB THR A 8 10.215 -7.828 0.080 1.00 0.00 C ATOM 122 OG1 THR A 8 9.794 -8.171 1.407 1.00 0.00 O ATOM 123 CG2 THR A 8 11.721 -7.613 0.058 1.00 0.00 C ATOM 0 H THR A 8 10.898 -6.480 -1.936 1.00 0.00 H new ATOM 0 HA THR A 8 8.445 -6.869 -0.635 1.00 0.00 H new ATOM 0 HB THR A 8 9.975 -8.645 -0.600 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.273 -8.972 1.705 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.223 -8.517 0.403 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.041 -7.386 -0.959 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.979 -6.782 0.714 1.00 0.00 H new ATOM 131 N ILE A 9 8.358 -4.779 0.731 1.00 0.00 N ATOM 132 CA ILE A 9 8.195 -3.702 1.680 1.00 0.00 C ATOM 133 C ILE A 9 6.723 -3.432 1.951 1.00 0.00 C ATOM 134 O ILE A 9 6.313 -3.214 3.091 1.00 0.00 O ATOM 135 CB ILE A 9 8.877 -2.444 1.115 1.00 0.00 C ATOM 136 CG1 ILE A 9 10.307 -2.329 1.646 1.00 0.00 C ATOM 137 CG2 ILE A 9 8.076 -1.183 1.410 1.00 0.00 C ATOM 138 CD1 ILE A 9 10.390 -2.095 3.140 1.00 0.00 C ATOM 0 H ILE A 9 7.562 -4.909 0.106 1.00 0.00 H new ATOM 0 HA ILE A 9 8.656 -3.982 2.627 1.00 0.00 H new ATOM 0 HB ILE A 9 8.918 -2.546 0.031 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.850 -3.242 1.400 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.810 -1.511 1.131 1.00 0.00 H new ATOM 0 HG21 ILE A 9 8.593 -0.318 0.994 1.00 0.00 H new ATOM 0 HG22 ILE A 9 7.087 -1.266 0.959 1.00 0.00 H new ATOM 0 HG23 ILE A 9 7.974 -1.061 2.488 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.436 -2.025 3.440 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.877 -1.167 3.392 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.917 -2.925 3.665 1.00 0.00 H new ATOM 150 N LEU A 10 5.939 -3.450 0.888 1.00 0.00 N ATOM 151 CA LEU A 10 4.510 -3.209 0.984 1.00 0.00 C ATOM 152 C LEU A 10 3.783 -3.778 -0.222 1.00 0.00 C ATOM 153 O LEU A 10 2.708 -4.367 -0.102 1.00 0.00 O ATOM 154 CB LEU A 10 4.252 -1.712 1.098 1.00 0.00 C ATOM 155 CG LEU A 10 2.840 -1.270 0.731 1.00 0.00 C ATOM 156 CD1 LEU A 10 2.223 -0.481 1.870 1.00 0.00 C ATOM 157 CD2 LEU A 10 2.866 -0.455 -0.550 1.00 0.00 C ATOM 0 H LEU A 10 6.271 -3.631 -0.059 1.00 0.00 H new ATOM 0 HA LEU A 10 4.129 -3.710 1.874 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.459 -1.400 2.122 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.959 -1.187 0.456 1.00 0.00 H new ATOM 0 HG LEU A 10 2.223 -2.152 0.561 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.215 -0.172 1.594 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.180 -1.105 2.763 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.830 0.401 2.073 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.853 -0.144 -0.804 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.491 0.426 -0.408 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.273 -1.062 -1.359 1.00 0.00 H new ATOM 169 N GLY A 11 4.387 -3.593 -1.377 1.00 0.00 N ATOM 170 CA GLY A 11 3.807 -4.080 -2.612 1.00 0.00 C ATOM 171 C GLY A 11 2.687 -3.189 -3.106 1.00 0.00 C ATOM 172 O GLY A 11 2.878 -2.391 -4.024 1.00 0.00 O ATOM 0 H GLY A 11 5.278 -3.110 -1.487 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.582 -4.144 -3.376 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.426 -5.090 -2.459 1.00 0.00 H new ATOM 176 N ARG A 12 1.515 -3.327 -2.495 1.00 0.00 N ATOM 177 CA ARG A 12 0.358 -2.525 -2.873 1.00 0.00 C ATOM 178 C ARG A 12 -0.774 -2.699 -1.861 1.00 0.00 C ATOM 179 O ARG A 12 -1.943 -2.474 -2.174 1.00 0.00 O ATOM 180 CB ARG A 12 -0.121 -2.917 -4.274 1.00 0.00 C ATOM 181 CG ARG A 12 -1.066 -1.907 -4.905 1.00 0.00 C ATOM 182 CD ARG A 12 -1.482 -2.330 -6.304 1.00 0.00 C ATOM 183 NE ARG A 12 -0.337 -2.447 -7.203 1.00 0.00 N ATOM 184 CZ ARG A 12 -0.446 -2.635 -8.515 1.00 0.00 C ATOM 185 NH1 ARG A 12 -1.642 -2.724 -9.079 1.00 0.00 N ATOM 186 NH2 ARG A 12 0.644 -2.731 -9.264 1.00 0.00 N ATOM 0 H ARG A 12 1.342 -3.986 -1.736 1.00 0.00 H new ATOM 0 HA ARG A 12 0.654 -1.476 -2.881 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.746 -3.043 -4.922 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.621 -3.884 -4.219 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.952 -1.796 -4.279 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.581 -0.932 -4.948 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.003 -3.286 -6.254 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.187 -1.604 -6.708 1.00 0.00 H new ATOM 0 HE ARG A 12 0.599 -2.381 -6.802 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.483 -2.648 -8.506 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.722 -2.868 -10.086 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.566 -2.661 -8.834 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.560 -2.875 -10.270 1.00 0.00 H new