USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=5 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 160:sc= -0.124 (180deg=-0.73) USER MOD Single : A 1 MET N :NH3+ 139:sc= 0.0229 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN :FLIP amide:sc= -1.13 F(o=-2.3!,f=-1.1) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 9.041 1.328 -8.071 1.00 0.00 N ATOM 8 CA MET A 1 10.318 1.326 -7.367 1.00 0.00 C ATOM 9 C MET A 1 10.109 1.478 -5.863 1.00 0.00 C ATOM 10 O MET A 1 9.196 2.175 -5.421 1.00 0.00 O ATOM 11 CB MET A 1 11.213 2.453 -7.887 1.00 0.00 C ATOM 12 CG MET A 1 12.590 2.484 -7.243 1.00 0.00 C ATOM 13 SD MET A 1 13.620 3.826 -7.868 1.00 0.00 S ATOM 14 CE MET A 1 12.664 5.253 -7.359 1.00 0.00 C ATOM 0 H1 MET A 1 9.126 1.889 -8.943 1.00 0.00 H new ATOM 0 H2 MET A 1 8.776 0.352 -8.312 1.00 0.00 H new ATOM 0 H3 MET A 1 8.309 1.745 -7.461 1.00 0.00 H new ATOM 0 HA MET A 1 10.807 0.370 -7.553 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.328 2.346 -8.966 1.00 0.00 H new ATOM 0 HB3 MET A 1 10.718 3.408 -7.713 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.480 2.589 -6.164 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.092 1.533 -7.421 1.00 0.00 H new ATOM 0 HE1 MET A 1 13.305 6.134 -7.344 1.00 0.00 H new ATOM 0 HE2 MET A 1 11.845 5.412 -8.061 1.00 0.00 H new ATOM 0 HE3 MET A 1 12.259 5.083 -6.362 1.00 0.00 H new ATOM 24 N ASP A 2 10.961 0.820 -5.083 1.00 0.00 N ATOM 25 CA ASP A 2 10.870 0.882 -3.628 1.00 0.00 C ATOM 26 C ASP A 2 12.258 0.859 -2.998 1.00 0.00 C ATOM 27 O ASP A 2 13.201 0.322 -3.581 1.00 0.00 O ATOM 28 CB ASP A 2 10.038 -0.286 -3.098 1.00 0.00 C ATOM 29 CG ASP A 2 8.610 -0.259 -3.608 1.00 0.00 C ATOM 30 OD1 ASP A 2 7.750 0.346 -2.934 1.00 0.00 O ATOM 31 OD2 ASP A 2 8.353 -0.841 -4.683 1.00 0.00 O ATOM 0 H ASP A 2 11.722 0.238 -5.434 1.00 0.00 H new ATOM 0 HA ASP A 2 10.382 1.818 -3.358 1.00 0.00 H new ATOM 0 HB2 ASP A 2 10.508 -1.225 -3.391 1.00 0.00 H new ATOM 0 HB3 ASP A 2 10.032 -0.259 -2.008 1.00 0.00 H new ATOM 36 N TRP A 3 12.377 1.444 -1.807 1.00 0.00 N ATOM 37 CA TRP A 3 13.653 1.494 -1.099 1.00 0.00 C ATOM 38 C TRP A 3 14.706 2.217 -1.927 1.00 0.00 C ATOM 39 O TRP A 3 14.888 3.431 -1.820 1.00 0.00 O ATOM 40 CB TRP A 3 14.142 0.074 -0.772 1.00 0.00 C ATOM 41 CG TRP A 3 15.586 0.011 -0.357 1.00 0.00 C ATOM 42 CD1 TRP A 3 16.580 -0.745 -0.907 1.00 0.00 C ATOM 43 CD2 TRP A 3 16.190 0.754 0.690 1.00 0.00 C ATOM 44 NE1 TRP A 3 17.765 -0.523 -0.245 1.00 0.00 N ATOM 45 CE2 TRP A 3 17.549 0.401 0.742 1.00 0.00 C ATOM 46 CE3 TRP A 3 15.699 1.680 1.587 1.00 0.00 C ATOM 47 CZ2 TRP A 3 18.424 0.955 1.673 1.00 0.00 C ATOM 48 CZ3 TRP A 3 16.559 2.238 2.515 1.00 0.00 C ATOM 49 CH2 TRP A 3 17.912 1.873 2.552 1.00 0.00 C ATOM 0 H TRP A 3 11.604 1.890 -1.313 1.00 0.00 H new ATOM 0 HA TRP A 3 13.498 2.044 -0.171 1.00 0.00 H new ATOM 0 HB2 TRP A 3 13.525 -0.338 0.027 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.997 -0.561 -1.646 1.00 0.00 H new ATOM 0 HD1 TRP A 3 16.454 -1.420 -1.741 1.00 0.00 H new ATOM 0 HE1 TRP A 3 18.657 -0.972 -0.455 1.00 0.00 H new ATOM 0 HE3 TRP A 3 14.658 1.965 1.565 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 19.466 0.672 1.701 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 16.183 2.964 3.220 1.00 0.00 H new ATOM 0 HH2 TRP A 3 18.563 2.324 3.287 1.00 0.00 H new ATOM 60 N GLY A 4 15.390 1.443 -2.750 1.00 0.00 N ATOM 61 CA GLY A 4 16.434 1.960 -3.599 1.00 0.00 C ATOM 62 C GLY A 4 17.024 0.851 -4.452 1.00 0.00 C ATOM 63 O GLY A 4 18.117 0.984 -5.003 1.00 0.00 O ATOM 0 H GLY A 4 15.233 0.440 -2.845 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.034 2.746 -4.240 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.216 2.413 -2.989 1.00 0.00 H new ATOM 67 N THR A 5 16.255 -0.237 -4.555 1.00 0.00 N ATOM 68 CA THR A 5 16.625 -1.438 -5.299 1.00 0.00 C ATOM 69 C THR A 5 15.780 -2.603 -4.790 1.00 0.00 C ATOM 70 O THR A 5 15.579 -3.603 -5.481 1.00 0.00 O ATOM 71 CB THR A 5 18.117 -1.798 -5.142 1.00 0.00 C ATOM 72 OG1 THR A 5 18.409 -3.004 -5.856 1.00 0.00 O ATOM 73 CG2 THR A 5 18.483 -1.974 -3.674 1.00 0.00 C ATOM 0 H THR A 5 15.338 -0.306 -4.113 1.00 0.00 H new ATOM 0 HA THR A 5 16.446 -1.243 -6.356 1.00 0.00 H new ATOM 0 HB THR A 5 18.708 -0.979 -5.553 1.00 0.00 H new ATOM 0 HG1 THR A 5 19.358 -3.224 -5.752 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.540 -2.227 -3.590 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.289 -1.046 -3.137 1.00 0.00 H new ATOM 0 HG23 THR A 5 17.883 -2.775 -3.243 1.00 0.00 H new ATOM 81 N LEU A 6 15.293 -2.443 -3.562 1.00 0.00 N ATOM 82 CA LEU A 6 14.453 -3.437 -2.900 1.00 0.00 C ATOM 83 C LEU A 6 13.061 -3.447 -3.512 1.00 0.00 C ATOM 84 O LEU A 6 12.823 -2.828 -4.549 1.00 0.00 O ATOM 85 CB LEU A 6 14.336 -3.085 -1.415 1.00 0.00 C ATOM 86 CG LEU A 6 14.044 -4.242 -0.463 1.00 0.00 C ATOM 87 CD1 LEU A 6 15.182 -4.396 0.533 1.00 0.00 C ATOM 88 CD2 LEU A 6 12.732 -4.002 0.266 1.00 0.00 C ATOM 0 H LEU A 6 15.471 -1.614 -2.995 1.00 0.00 H new ATOM 0 HA LEU A 6 14.906 -4.421 -3.024 1.00 0.00 H new ATOM 0 HB2 LEU A 6 15.267 -2.612 -1.102 1.00 0.00 H new ATOM 0 HB3 LEU A 6 13.547 -2.342 -1.301 1.00 0.00 H new ATOM 0 HG LEU A 6 13.957 -5.162 -1.041 1.00 0.00 H new ATOM 0 HD11 LEU A 6 14.965 -5.224 1.208 1.00 0.00 H new ATOM 0 HD12 LEU A 6 16.110 -4.598 -0.003 1.00 0.00 H new ATOM 0 HD13 LEU A 6 15.289 -3.477 1.109 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.534 -4.834 0.942 1.00 0.00 H new ATOM 0 HD22 LEU A 6 12.798 -3.077 0.838 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.922 -3.923 -0.459 1.00 0.00 H new ATOM 100 N GLN A 7 12.144 -4.154 -2.864 1.00 0.00 N ATOM 101 CA GLN A 7 10.771 -4.210 -3.329 1.00 0.00 C ATOM 102 C GLN A 7 9.801 -4.316 -2.162 1.00 0.00 C ATOM 103 O GLN A 7 8.860 -3.530 -2.066 1.00 0.00 O ATOM 104 CB GLN A 7 10.561 -5.367 -4.307 1.00 0.00 C ATOM 105 CG GLN A 7 11.002 -5.049 -5.727 1.00 0.00 C ATOM 106 CD GLN A 7 10.458 -3.722 -6.232 1.00 0.00 C ATOM 107 OE1 GLN A 7 9.311 -3.303 -5.702 1.00 0.00 O flip ATOM 108 NE2 GLN A 7 11.067 -3.075 -7.084 1.00 0.00 N flip ATOM 0 H GLN A 7 12.329 -4.694 -2.018 1.00 0.00 H new ATOM 0 HA GLN A 7 10.568 -3.279 -3.859 1.00 0.00 H new ATOM 0 HB2 GLN A 7 11.111 -6.238 -3.951 1.00 0.00 H new ATOM 0 HB3 GLN A 7 9.505 -5.638 -4.315 1.00 0.00 H new ATOM 0 HG2 GLN A 7 12.091 -5.029 -5.768 1.00 0.00 H new ATOM 0 HG3 GLN A 7 10.673 -5.848 -6.392 1.00 0.00 H new ATOM 0 HE21 GLN A 7 11.943 -3.431 -7.465 1.00 0.00 H new ATOM 0 HE22 GLN A 7 10.695 -2.182 -7.409 1.00 0.00 H new ATOM 117 N THR A 8 10.020 -5.289 -1.281 1.00 0.00 N ATOM 118 CA THR A 8 9.153 -5.446 -0.122 1.00 0.00 C ATOM 119 C THR A 8 9.263 -4.219 0.760 1.00 0.00 C ATOM 120 O THR A 8 10.069 -4.159 1.689 1.00 0.00 O ATOM 121 CB THR A 8 9.475 -6.719 0.687 1.00 0.00 C ATOM 122 OG1 THR A 8 8.792 -6.686 1.945 1.00 0.00 O ATOM 123 CG2 THR A 8 10.972 -6.859 0.920 1.00 0.00 C ATOM 0 H THR A 8 10.778 -5.969 -1.347 1.00 0.00 H new ATOM 0 HA THR A 8 8.131 -5.554 -0.484 1.00 0.00 H new ATOM 0 HB THR A 8 9.136 -7.579 0.110 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.001 -7.498 2.452 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.168 -7.765 1.493 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.486 -6.918 -0.040 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.336 -5.994 1.474 1.00 0.00 H new ATOM 131 N ILE A 9 8.431 -3.241 0.447 1.00 0.00 N ATOM 132 CA ILE A 9 8.431 -1.976 1.144 1.00 0.00 C ATOM 133 C ILE A 9 7.047 -1.346 1.139 1.00 0.00 C ATOM 134 O ILE A 9 6.589 -0.804 2.144 1.00 0.00 O ATOM 135 CB ILE A 9 9.448 -1.048 0.456 1.00 0.00 C ATOM 136 CG1 ILE A 9 10.809 -1.132 1.152 1.00 0.00 C ATOM 137 CG2 ILE A 9 8.948 0.389 0.387 1.00 0.00 C ATOM 138 CD1 ILE A 9 10.807 -0.600 2.571 1.00 0.00 C ATOM 0 H ILE A 9 7.738 -3.306 -0.298 1.00 0.00 H new ATOM 0 HA ILE A 9 8.710 -2.134 2.186 1.00 0.00 H new ATOM 0 HB ILE A 9 9.568 -1.391 -0.572 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.136 -2.172 1.165 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.540 -0.575 0.567 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.695 1.011 -0.106 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.017 0.424 -0.179 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.773 0.762 1.396 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.806 -0.694 2.996 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.512 0.449 2.566 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.101 -1.172 3.173 1.00 0.00 H new ATOM 150 N LEU A 10 6.394 -1.427 -0.006 1.00 0.00 N ATOM 151 CA LEU A 10 5.062 -0.869 -0.173 1.00 0.00 C ATOM 152 C LEU A 10 4.333 -1.543 -1.332 1.00 0.00 C ATOM 153 O LEU A 10 4.919 -1.793 -2.386 1.00 0.00 O ATOM 154 CB LEU A 10 5.164 0.634 -0.409 1.00 0.00 C ATOM 155 CG LEU A 10 3.963 1.263 -1.109 1.00 0.00 C ATOM 156 CD1 LEU A 10 3.391 2.389 -0.265 1.00 0.00 C ATOM 157 CD2 LEU A 10 4.364 1.761 -2.487 1.00 0.00 C ATOM 0 H LEU A 10 6.767 -1.878 -0.841 1.00 0.00 H new ATOM 0 HA LEU A 10 4.488 -1.051 0.735 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.304 1.128 0.552 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.056 0.833 -1.003 1.00 0.00 H new ATOM 0 HG LEU A 10 3.187 0.507 -1.232 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.535 2.829 -0.777 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.074 1.995 0.700 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.154 3.153 -0.112 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.500 2.208 -2.978 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.152 2.508 -2.389 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.728 0.925 -3.084 1.00 0.00 H new ATOM 169 N GLY A 11 3.051 -1.831 -1.131 1.00 0.00 N ATOM 170 CA GLY A 11 2.262 -2.472 -2.167 1.00 0.00 C ATOM 171 C GLY A 11 0.798 -2.081 -2.105 1.00 0.00 C ATOM 172 O GLY A 11 -0.080 -2.895 -2.389 1.00 0.00 O ATOM 0 H GLY A 11 2.544 -1.632 -0.269 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.665 -2.205 -3.144 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.351 -3.554 -2.070 1.00 0.00 H new ATOM 176 N ARG A 12 0.538 -0.830 -1.730 1.00 0.00 N ATOM 177 CA ARG A 12 -0.829 -0.326 -1.629 1.00 0.00 C ATOM 178 C ARG A 12 -1.650 -1.167 -0.657 1.00 0.00 C ATOM 179 O ARG A 12 -2.881 -1.170 -0.709 1.00 0.00 O ATOM 180 CB ARG A 12 -1.496 -0.316 -3.006 1.00 0.00 C ATOM 181 CG ARG A 12 -0.773 0.549 -4.026 1.00 0.00 C ATOM 182 CD ARG A 12 -1.476 0.527 -5.374 1.00 0.00 C ATOM 183 NE ARG A 12 -0.787 1.350 -6.364 1.00 0.00 N ATOM 184 CZ ARG A 12 -1.201 1.494 -7.620 1.00 0.00 C ATOM 185 NH1 ARG A 12 -2.297 0.873 -8.036 1.00 0.00 N ATOM 186 NH2 ARG A 12 -0.518 2.260 -8.460 1.00 0.00 N ATOM 0 H ARG A 12 1.257 -0.147 -1.491 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.785 0.695 -1.249 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.550 -1.338 -3.382 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.521 0.040 -2.901 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.717 1.574 -3.660 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.252 0.196 -4.143 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.536 -0.500 -5.735 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.499 0.883 -5.255 1.00 0.00 H new ATOM 0 HE ARG A 12 0.059 1.842 -6.076 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.825 0.283 -7.392 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.612 0.985 -9.000 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.325 2.739 -8.143 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.836 2.370 -9.423 1.00 0.00 H new