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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 164:sc= 1.24 (180deg=0.853) USER MOD Single : A 2 ASN :FLIP amide:sc= -1.12 F(o=-2!,f=-1.1) USER MOD Single : A 4 THR OG1 : rot 180:sc=0.000948 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 3.254 2.130 9.175 1.00 0.00 N ATOM 8 CA MET A 1 4.352 2.839 8.526 1.00 0.00 C ATOM 9 C MET A 1 4.715 2.185 7.196 1.00 0.00 C ATOM 10 O MET A 1 5.831 2.346 6.701 1.00 0.00 O ATOM 11 CB MET A 1 5.579 2.873 9.439 1.00 0.00 C ATOM 12 CG MET A 1 5.468 3.874 10.578 1.00 0.00 C ATOM 13 SD MET A 1 4.118 3.496 11.711 1.00 0.00 S ATOM 14 CE MET A 1 4.292 4.823 12.901 1.00 0.00 C ATOM 0 H1 MET A 1 3.203 2.411 10.175 1.00 0.00 H new ATOM 0 H2 MET A 1 2.359 2.369 8.702 1.00 0.00 H new ATOM 0 H3 MET A 1 3.417 1.105 9.111 1.00 0.00 H new ATOM 0 HA MET A 1 4.023 3.860 8.332 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.738 1.878 9.856 1.00 0.00 H new ATOM 0 HB3 MET A 1 6.459 3.113 8.841 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.407 3.893 11.132 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.321 4.872 10.165 1.00 0.00 H new ATOM 0 HE1 MET A 1 3.524 4.726 13.669 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.277 4.769 13.364 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.180 5.782 12.395 1.00 0.00 H new ATOM 24 N ASN A 2 3.766 1.456 6.618 1.00 0.00 N ATOM 25 CA ASN A 2 3.997 0.784 5.343 1.00 0.00 C ATOM 26 C ASN A 2 4.064 1.792 4.203 1.00 0.00 C ATOM 27 O ASN A 2 4.308 1.421 3.056 1.00 0.00 O ATOM 28 CB ASN A 2 2.891 -0.237 5.059 1.00 0.00 C ATOM 29 CG ASN A 2 3.222 -1.130 3.876 1.00 0.00 C ATOM 30 OD1 ASN A 2 2.992 -0.627 2.665 1.00 0.00 O flip ATOM 31 ND2 ASN A 2 3.692 -2.255 4.047 1.00 0.00 N flip ATOM 0 H ASN A 2 2.834 1.315 7.009 1.00 0.00 H new ATOM 0 HA ASN A 2 4.952 0.264 5.412 1.00 0.00 H new ATOM 0 HB2 ASN A 2 2.733 -0.854 5.944 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.956 0.288 4.865 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.853 -2.602 4.993 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.921 -2.840 3.243 1.00 0.00 H new ATOM 38 N TRP A 3 3.856 3.068 4.521 1.00 0.00 N ATOM 39 CA TRP A 3 3.890 4.113 3.506 1.00 0.00 C ATOM 40 C TRP A 3 5.098 3.956 2.610 1.00 0.00 C ATOM 41 O TRP A 3 5.077 4.398 1.465 1.00 0.00 O ATOM 42 CB TRP A 3 3.939 5.496 4.133 1.00 0.00 C ATOM 43 CG TRP A 3 5.116 5.693 5.029 1.00 0.00 C ATOM 44 CD1 TRP A 3 5.161 5.484 6.368 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.419 6.131 4.646 1.00 0.00 C ATOM 46 NE1 TRP A 3 6.410 5.791 6.855 1.00 0.00 N ATOM 47 CE2 TRP A 3 7.201 6.190 5.810 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.996 6.485 3.431 1.00 0.00 C ATOM 49 CZ2 TRP A 3 8.531 6.593 5.790 1.00 0.00 C ATOM 50 CZ3 TRP A 3 8.318 6.882 3.408 1.00 0.00 C ATOM 51 CH2 TRP A 3 9.074 6.936 4.583 1.00 0.00 C ATOM 0 H TRP A 3 3.664 3.399 5.466 1.00 0.00 H new ATOM 0 HA TRP A 3 2.976 4.012 2.921 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.963 6.246 3.342 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.025 5.662 4.703 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.335 5.128 6.966 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.699 5.732 7.831 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.418 6.450 2.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 9.116 6.634 6.697 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.775 7.155 2.468 1.00 0.00 H new ATOM 0 HH2 TRP A 3 10.105 7.254 4.536 1.00 0.00 H new ATOM 62 N THR A 4 6.149 3.337 3.155 1.00 0.00 N ATOM 63 CA THR A 4 7.387 3.126 2.419 1.00 0.00 C ATOM 64 C THR A 4 7.101 2.923 0.937 1.00 0.00 C ATOM 65 O THR A 4 6.934 1.796 0.470 1.00 0.00 O ATOM 66 CB THR A 4 8.172 1.915 2.956 1.00 0.00 C ATOM 67 OG1 THR A 4 8.338 2.028 4.374 1.00 0.00 O ATOM 68 CG2 THR A 4 9.535 1.815 2.289 1.00 0.00 C ATOM 0 H THR A 4 6.161 2.974 4.108 1.00 0.00 H new ATOM 0 HA THR A 4 7.996 4.019 2.556 1.00 0.00 H new ATOM 0 HB THR A 4 7.605 1.013 2.727 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.837 1.253 4.708 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.071 0.952 2.684 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.406 1.700 1.213 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.106 2.721 2.491 1.00 0.00 H new ATOM 76 N GLY A 5 7.041 4.029 0.211 1.00 0.00 N ATOM 77 CA GLY A 5 6.744 3.978 -1.202 1.00 0.00 C ATOM 78 C GLY A 5 5.859 5.135 -1.635 1.00 0.00 C ATOM 79 O GLY A 5 5.493 5.240 -2.799 1.00 0.00 O ATOM 0 H GLY A 5 7.194 4.967 0.581 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.674 4.000 -1.770 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.250 3.035 -1.436 1.00 0.00 H new ATOM 83 N LEU A 6 5.521 6.010 -0.692 1.00 0.00 N ATOM 84 CA LEU A 6 4.662 7.159 -0.976 1.00 0.00 C ATOM 85 C LEU A 6 5.411 8.268 -1.708 1.00 0.00 C ATOM 86 O LEU A 6 4.962 9.415 -1.751 1.00 0.00 O ATOM 87 CB LEU A 6 4.064 7.686 0.329 1.00 0.00 C ATOM 88 CG LEU A 6 4.895 8.721 1.122 1.00 0.00 C ATOM 89 CD1 LEU A 6 4.466 8.735 2.580 1.00 0.00 C ATOM 90 CD2 LEU A 6 6.389 8.442 1.035 1.00 0.00 C ATOM 0 H LEU A 6 5.829 5.946 0.278 1.00 0.00 H new ATOM 0 HA LEU A 6 3.862 6.826 -1.637 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.097 8.134 0.100 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.875 6.834 0.982 1.00 0.00 H new ATOM 0 HG LEU A 6 4.708 9.696 0.672 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.059 9.468 3.127 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.411 9.000 2.646 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.620 7.747 3.014 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.933 9.194 1.607 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.599 7.453 1.443 1.00 0.00 H new ATOM 0 HD23 LEU A 6 6.706 8.479 -0.007 1.00 0.00 H new ATOM 102 N TYR A 7 6.543 7.914 -2.290 1.00 0.00 N ATOM 103 CA TYR A 7 7.366 8.871 -3.012 1.00 0.00 C ATOM 104 C TYR A 7 7.710 8.374 -4.415 1.00 0.00 C ATOM 105 O TYR A 7 7.837 9.168 -5.348 1.00 0.00 O ATOM 106 CB TYR A 7 8.646 9.164 -2.230 1.00 0.00 C ATOM 107 CG TYR A 7 9.350 7.923 -1.744 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.695 7.026 -0.919 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.658 7.639 -2.115 1.00 0.00 C ATOM 110 CE1 TYR A 7 9.308 5.892 -0.476 1.00 0.00 C ATOM 111 CE2 TYR A 7 11.289 6.493 -1.670 1.00 0.00 C ATOM 112 CZ TYR A 7 10.607 5.619 -0.848 1.00 0.00 C ATOM 113 OH TYR A 7 11.224 4.473 -0.401 1.00 0.00 O ATOM 0 H TYR A 7 6.916 6.965 -2.277 1.00 0.00 H new ATOM 0 HA TYR A 7 6.789 9.790 -3.116 1.00 0.00 H new ATOM 0 HB2 TYR A 7 9.326 9.734 -2.862 1.00 0.00 H new ATOM 0 HB3 TYR A 7 8.403 9.794 -1.374 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.677 7.228 -0.620 1.00 0.00 H new ATOM 0 HD2 TYR A 7 11.189 8.323 -2.760 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.776 5.207 0.167 1.00 0.00 H new ATOM 0 HE2 TYR A 7 12.307 6.283 -1.963 1.00 0.00 H new ATOM 0 HH TYR A 7 12.136 4.433 -0.757 1.00 0.00 H new ATOM 123 N THR A 8 7.860 7.059 -4.564 1.00 0.00 N ATOM 124 CA THR A 8 8.194 6.472 -5.860 1.00 0.00 C ATOM 125 C THR A 8 7.498 5.134 -6.068 1.00 0.00 C ATOM 126 O THR A 8 7.783 4.419 -7.029 1.00 0.00 O ATOM 127 CB THR A 8 9.712 6.260 -6.005 1.00 0.00 C ATOM 128 OG1 THR A 8 10.164 5.324 -5.020 1.00 0.00 O ATOM 129 CG2 THR A 8 10.466 7.573 -5.849 1.00 0.00 C ATOM 0 H THR A 8 7.756 6.383 -3.807 1.00 0.00 H new ATOM 0 HA THR A 8 7.849 7.179 -6.614 1.00 0.00 H new ATOM 0 HB THR A 8 9.909 5.869 -7.003 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.130 5.190 -5.115 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.536 7.393 -5.956 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.137 8.275 -6.616 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.266 7.993 -4.863 1.00 0.00 H new ATOM 137 N LEU A 9 6.582 4.804 -5.170 1.00 0.00 N ATOM 138 CA LEU A 9 5.849 3.544 -5.251 1.00 0.00 C ATOM 139 C LEU A 9 4.406 3.713 -4.788 1.00 0.00 C ATOM 140 O LEU A 9 3.734 2.738 -4.468 1.00 0.00 O ATOM 141 CB LEU A 9 6.541 2.471 -4.410 1.00 0.00 C ATOM 142 CG LEU A 9 7.972 2.136 -4.832 1.00 0.00 C ATOM 143 CD1 LEU A 9 8.624 1.226 -3.807 1.00 0.00 C ATOM 144 CD2 LEU A 9 7.989 1.487 -6.208 1.00 0.00 C ATOM 0 H LEU A 9 6.326 5.390 -4.375 1.00 0.00 H new ATOM 0 HA LEU A 9 5.839 3.232 -6.295 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.553 2.798 -3.370 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.944 1.560 -4.450 1.00 0.00 H new ATOM 0 HG LEU A 9 8.541 3.064 -4.886 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.642 0.996 -4.120 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.647 1.726 -2.839 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.052 0.302 -3.725 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.017 1.257 -6.489 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.405 0.567 -6.184 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.558 2.171 -6.938 1.00 0.00 H new ATOM 156 N LEU A 10 3.953 4.962 -4.739 1.00 0.00 N ATOM 157 CA LEU A 10 2.590 5.294 -4.327 1.00 0.00 C ATOM 158 C LEU A 10 1.576 4.328 -4.931 1.00 0.00 C ATOM 159 O LEU A 10 0.925 3.568 -4.215 1.00 0.00 O ATOM 160 CB LEU A 10 2.253 6.728 -4.742 1.00 0.00 C ATOM 161 CG LEU A 10 3.097 7.820 -4.074 1.00 0.00 C ATOM 162 CD1 LEU A 10 4.535 7.785 -4.574 1.00 0.00 C ATOM 163 CD2 LEU A 10 2.482 9.189 -4.319 1.00 0.00 C ATOM 0 H LEU A 10 4.520 5.774 -4.984 1.00 0.00 H new ATOM 0 HA LEU A 10 2.536 5.206 -3.242 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.369 6.813 -5.823 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.203 6.916 -4.518 1.00 0.00 H new ATOM 0 HG LEU A 10 3.109 7.629 -3.001 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.110 8.570 -4.083 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.976 6.815 -4.345 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.549 7.945 -5.652 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.093 9.953 -3.839 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.437 9.381 -5.391 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.475 9.215 -3.903 1.00 0.00 H new