USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 84 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 160:sc= -0.168 (180deg=-0.714) USER MOD Single : A 1 MET N :NH3+ 154:sc= 1.24 (180deg=0.839) USER MOD Single : A 2 ASN : amide:sc= -1.36! K(o=-1.4!,f=-0.71) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 26:sc= 0.01 USER MOD Single : A 8 THR OG1 : rot -79:sc= 0.138 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 3.106 1.232 10.330 1.00 0.00 N ATOM 8 CA MET A 1 3.478 2.015 9.157 1.00 0.00 C ATOM 9 C MET A 1 4.288 1.174 8.174 1.00 0.00 C ATOM 10 O MET A 1 5.453 0.865 8.422 1.00 0.00 O ATOM 11 CB MET A 1 4.282 3.249 9.569 1.00 0.00 C ATOM 12 CG MET A 1 3.462 4.304 10.297 1.00 0.00 C ATOM 13 SD MET A 1 2.854 3.738 11.897 1.00 0.00 S ATOM 14 CE MET A 1 4.394 3.420 12.754 1.00 0.00 C ATOM 0 H1 MET A 1 2.966 1.867 11.141 1.00 0.00 H new ATOM 0 H2 MET A 1 2.224 0.716 10.138 1.00 0.00 H new ATOM 0 H3 MET A 1 3.863 0.553 10.549 1.00 0.00 H new ATOM 0 HA MET A 1 2.560 2.337 8.665 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.106 2.936 10.211 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.724 3.697 8.679 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.072 5.196 10.440 1.00 0.00 H new ATOM 0 HG3 MET A 1 2.616 4.593 9.674 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.217 3.411 13.829 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.790 2.453 12.443 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.114 4.202 12.512 1.00 0.00 H new ATOM 24 N ASN A 2 3.663 0.806 7.060 1.00 0.00 N ATOM 25 CA ASN A 2 4.328 0.005 6.039 1.00 0.00 C ATOM 26 C ASN A 2 4.404 0.764 4.725 1.00 0.00 C ATOM 27 O ASN A 2 5.008 0.287 3.764 1.00 0.00 O ATOM 28 CB ASN A 2 3.580 -1.306 5.804 1.00 0.00 C ATOM 29 CG ASN A 2 2.414 -1.140 4.842 1.00 0.00 C ATOM 30 OD1 ASN A 2 1.257 -1.074 5.259 1.00 0.00 O ATOM 31 ND2 ASN A 2 2.716 -1.053 3.546 1.00 0.00 N ATOM 0 H ASN A 2 2.697 1.050 6.842 1.00 0.00 H new ATOM 0 HA ASN A 2 5.335 -0.209 6.397 1.00 0.00 H new ATOM 0 HB2 ASN A 2 4.271 -2.050 5.409 1.00 0.00 H new ATOM 0 HB3 ASN A 2 3.211 -1.687 6.756 1.00 0.00 H new ATOM 0 HD21 ASN A 2 1.975 -0.927 2.857 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.688 -1.113 3.244 1.00 0.00 H new ATOM 38 N TRP A 3 3.783 1.940 4.692 1.00 0.00 N ATOM 39 CA TRP A 3 3.750 2.754 3.489 1.00 0.00 C ATOM 40 C TRP A 3 5.036 2.622 2.695 1.00 0.00 C ATOM 41 O TRP A 3 5.049 1.968 1.652 1.00 0.00 O ATOM 42 CB TRP A 3 3.461 4.217 3.833 1.00 0.00 C ATOM 43 CG TRP A 3 4.365 4.811 4.868 1.00 0.00 C ATOM 44 CD1 TRP A 3 4.293 4.658 6.217 1.00 0.00 C ATOM 45 CD2 TRP A 3 5.475 5.666 4.623 1.00 0.00 C ATOM 46 NE1 TRP A 3 5.286 5.385 6.829 1.00 0.00 N ATOM 47 CE2 TRP A 3 6.028 6.013 5.864 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.045 6.168 3.464 1.00 0.00 C ATOM 49 CZ2 TRP A 3 7.133 6.851 5.974 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.144 6.998 3.565 1.00 0.00 C ATOM 51 CH2 TRP A 3 7.678 7.336 4.815 1.00 0.00 C ATOM 0 H TRP A 3 3.295 2.348 5.490 1.00 0.00 H new ATOM 0 HA TRP A 3 2.939 2.387 2.859 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.536 4.811 2.922 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.431 4.297 4.182 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.562 4.053 6.733 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.444 5.447 7.835 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.636 5.914 2.497 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.546 7.110 6.938 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.598 7.392 2.668 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.535 7.991 4.866 1.00 0.00 H new ATOM 62 N THR A 4 6.117 3.196 3.219 1.00 0.00 N ATOM 63 CA THR A 4 7.415 3.174 2.560 1.00 0.00 C ATOM 64 C THR A 4 7.257 3.013 1.047 1.00 0.00 C ATOM 65 O THR A 4 8.027 2.305 0.398 1.00 0.00 O ATOM 66 CB THR A 4 8.302 2.041 3.110 1.00 0.00 C ATOM 67 OG1 THR A 4 8.204 2.001 4.539 1.00 0.00 O ATOM 68 CG2 THR A 4 9.758 2.243 2.710 1.00 0.00 C ATOM 0 H THR A 4 6.115 3.689 4.112 1.00 0.00 H new ATOM 0 HA THR A 4 7.899 4.128 2.767 1.00 0.00 H new ATOM 0 HB THR A 4 7.953 1.099 2.687 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.768 1.278 4.885 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.362 1.429 3.111 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.839 2.253 1.623 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.117 3.192 3.109 1.00 0.00 H new ATOM 76 N GLY A 5 6.249 3.685 0.492 1.00 0.00 N ATOM 77 CA GLY A 5 5.985 3.584 -0.928 1.00 0.00 C ATOM 78 C GLY A 5 4.955 4.587 -1.417 1.00 0.00 C ATOM 79 O GLY A 5 4.255 4.334 -2.395 1.00 0.00 O ATOM 0 H GLY A 5 5.613 4.296 1.004 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.916 3.732 -1.476 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.638 2.576 -1.156 1.00 0.00 H new ATOM 83 N LEU A 6 4.852 5.721 -0.733 1.00 0.00 N ATOM 84 CA LEU A 6 3.896 6.762 -1.117 1.00 0.00 C ATOM 85 C LEU A 6 4.596 8.006 -1.652 1.00 0.00 C ATOM 86 O LEU A 6 4.049 9.109 -1.608 1.00 0.00 O ATOM 87 CB LEU A 6 3.033 7.143 0.072 1.00 0.00 C ATOM 88 CG LEU A 6 3.791 7.306 1.391 1.00 0.00 C ATOM 89 CD1 LEU A 6 4.609 8.588 1.403 1.00 0.00 C ATOM 90 CD2 LEU A 6 2.835 7.278 2.567 1.00 0.00 C ATOM 0 H LEU A 6 5.415 5.946 0.088 1.00 0.00 H new ATOM 0 HA LEU A 6 3.273 6.354 -1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.521 8.078 -0.154 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.264 6.382 0.203 1.00 0.00 H new ATOM 0 HG LEU A 6 4.479 6.466 1.483 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.136 8.675 2.353 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.332 8.566 0.588 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.946 9.444 1.276 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.396 7.396 3.494 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.117 8.092 2.471 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.304 6.326 2.582 1.00 0.00 H new ATOM 102 N TYR A 7 5.796 7.817 -2.165 1.00 0.00 N ATOM 103 CA TYR A 7 6.581 8.910 -2.720 1.00 0.00 C ATOM 104 C TYR A 7 7.107 8.560 -4.108 1.00 0.00 C ATOM 105 O TYR A 7 7.128 9.403 -5.005 1.00 0.00 O ATOM 106 CB TYR A 7 7.746 9.255 -1.791 1.00 0.00 C ATOM 107 CG TYR A 7 8.472 8.039 -1.277 1.00 0.00 C ATOM 108 CD1 TYR A 7 7.790 7.082 -0.554 1.00 0.00 C ATOM 109 CD2 TYR A 7 9.823 7.838 -1.524 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.413 5.961 -0.089 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.469 6.708 -1.055 1.00 0.00 C ATOM 112 CZ TYR A 7 9.756 5.769 -0.336 1.00 0.00 C ATOM 113 OH TYR A 7 10.385 4.639 0.132 1.00 0.00 O ATOM 0 H TYR A 7 6.255 6.907 -2.210 1.00 0.00 H new ATOM 0 HA TYR A 7 5.928 9.778 -2.810 1.00 0.00 H new ATOM 0 HB2 TYR A 7 8.451 9.893 -2.324 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.370 9.831 -0.945 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.739 7.224 -0.352 1.00 0.00 H new ATOM 0 HD2 TYR A 7 10.377 8.573 -2.089 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.855 5.225 0.472 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.521 6.562 -1.249 1.00 0.00 H new ATOM 0 HH TYR A 7 9.729 3.918 0.234 1.00 0.00 H new ATOM 123 N THR A 8 7.527 7.311 -4.277 1.00 0.00 N ATOM 124 CA THR A 8 8.052 6.847 -5.555 1.00 0.00 C ATOM 125 C THR A 8 7.556 5.443 -5.870 1.00 0.00 C ATOM 126 O THR A 8 8.030 4.801 -6.806 1.00 0.00 O ATOM 127 CB THR A 8 9.591 6.839 -5.560 1.00 0.00 C ATOM 128 OG1 THR A 8 10.074 5.969 -4.531 1.00 0.00 O ATOM 129 CG2 THR A 8 10.143 8.241 -5.347 1.00 0.00 C ATOM 0 H THR A 8 7.514 6.602 -3.544 1.00 0.00 H new ATOM 0 HA THR A 8 7.694 7.542 -6.315 1.00 0.00 H new ATOM 0 HB THR A 8 9.929 6.480 -6.532 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.032 6.430 -3.667 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.232 8.208 -5.355 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.794 8.895 -6.146 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.798 8.626 -4.387 1.00 0.00 H new ATOM 137 N LEU A 9 6.596 4.979 -5.083 1.00 0.00 N ATOM 138 CA LEU A 9 6.035 3.646 -5.264 1.00 0.00 C ATOM 139 C LEU A 9 4.531 3.646 -5.007 1.00 0.00 C ATOM 140 O LEU A 9 3.937 2.600 -4.747 1.00 0.00 O ATOM 141 CB LEU A 9 6.726 2.654 -4.331 1.00 0.00 C ATOM 142 CG LEU A 9 8.238 2.531 -4.527 1.00 0.00 C ATOM 143 CD1 LEU A 9 8.849 1.708 -3.408 1.00 0.00 C ATOM 144 CD2 LEU A 9 8.557 1.913 -5.879 1.00 0.00 C ATOM 0 H LEU A 9 6.188 5.506 -4.311 1.00 0.00 H new ATOM 0 HA LEU A 9 6.205 3.343 -6.297 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.531 2.951 -3.300 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.275 1.672 -4.471 1.00 0.00 H new ATOM 0 HG LEU A 9 8.671 3.531 -4.500 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.925 1.629 -3.561 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.653 2.192 -2.451 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.408 0.711 -3.407 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.638 1.835 -5.997 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.113 0.919 -5.939 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.150 2.541 -6.671 1.00 0.00 H new ATOM 156 N LEU A 10 3.932 4.831 -5.067 1.00 0.00 N ATOM 157 CA LEU A 10 2.495 5.002 -4.846 1.00 0.00 C ATOM 158 C LEU A 10 1.695 3.855 -5.459 1.00 0.00 C ATOM 159 O LEU A 10 1.253 2.949 -4.754 1.00 0.00 O ATOM 160 CB LEU A 10 2.019 6.336 -5.435 1.00 0.00 C ATOM 161 CG LEU A 10 3.125 7.353 -5.738 1.00 0.00 C ATOM 162 CD1 LEU A 10 2.535 8.607 -6.366 1.00 0.00 C ATOM 163 CD2 LEU A 10 3.899 7.701 -4.478 1.00 0.00 C ATOM 0 H LEU A 10 4.426 5.700 -5.270 1.00 0.00 H new ATOM 0 HA LEU A 10 2.326 5.000 -3.769 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.473 6.133 -6.356 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.313 6.789 -4.740 1.00 0.00 H new ATOM 0 HG LEU A 10 3.818 6.902 -6.448 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.333 9.319 -6.575 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.030 8.345 -7.296 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.819 9.056 -5.678 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.678 8.424 -4.718 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.220 8.130 -3.741 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.354 6.799 -4.070 1.00 0.00 H new