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 Set 1.1: A 7 GLN :FLIP amide:sc= -3.09 F(o=-7.6!,f=-4.1) USER MOD Set 1.2: A 8 THR OG1 : rot -177:sc= -0.986 USER MOD Single : A 1 MET CE :methyl -160:sc= -0.11 (180deg=-0.63) USER MOD Single : A 1 MET N :NH3+ -132:sc= 0.0637 (180deg=-1.25) USER MOD Single : A 5 THR OG1 : rot -26:sc= 0.472 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 7.243 -2.353 -6.638 1.00 0.00 N ATOM 8 CA MET A 1 8.494 -1.962 -5.999 1.00 0.00 C ATOM 9 C MET A 1 8.280 -0.777 -5.062 1.00 0.00 C ATOM 10 O MET A 1 7.152 -0.330 -4.859 1.00 0.00 O ATOM 11 CB MET A 1 9.542 -1.608 -7.057 1.00 0.00 C ATOM 12 CG MET A 1 9.874 -2.759 -7.994 1.00 0.00 C ATOM 13 SD MET A 1 11.126 -2.324 -9.216 1.00 0.00 S ATOM 14 CE MET A 1 10.296 -1.007 -10.101 1.00 0.00 C ATOM 0 H1 MET A 1 7.122 -3.383 -6.562 1.00 0.00 H new ATOM 0 H2 MET A 1 6.448 -1.875 -6.167 1.00 0.00 H new ATOM 0 H3 MET A 1 7.265 -2.080 -7.641 1.00 0.00 H new ATOM 0 HA MET A 1 8.852 -2.807 -5.411 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.182 -0.764 -7.645 1.00 0.00 H new ATOM 0 HB3 MET A 1 10.454 -1.282 -6.558 1.00 0.00 H new ATOM 0 HG2 MET A 1 10.224 -3.609 -7.408 1.00 0.00 H new ATOM 0 HG3 MET A 1 8.967 -3.077 -8.507 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.761 -0.875 -11.078 1.00 0.00 H new ATOM 0 HE2 MET A 1 9.244 -1.263 -10.232 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.376 -0.080 -9.533 1.00 0.00 H new ATOM 24 N ASP A 2 9.372 -0.273 -4.495 1.00 0.00 N ATOM 25 CA ASP A 2 9.308 0.860 -3.578 1.00 0.00 C ATOM 26 C ASP A 2 10.689 1.449 -3.365 1.00 0.00 C ATOM 27 O ASP A 2 11.020 2.511 -3.894 1.00 0.00 O ATOM 28 CB ASP A 2 8.706 0.433 -2.239 1.00 0.00 C ATOM 29 CG ASP A 2 8.517 1.601 -1.291 1.00 0.00 C ATOM 30 OD1 ASP A 2 7.377 2.097 -1.180 1.00 0.00 O ATOM 31 OD2 ASP A 2 9.511 2.020 -0.661 1.00 0.00 O ATOM 0 H ASP A 2 10.313 -0.632 -4.655 1.00 0.00 H new ATOM 0 HA ASP A 2 8.667 1.622 -4.021 1.00 0.00 H new ATOM 0 HB2 ASP A 2 7.744 -0.049 -2.414 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.354 -0.309 -1.772 1.00 0.00 H new ATOM 36 N TRP A 3 11.483 0.747 -2.578 1.00 0.00 N ATOM 37 CA TRP A 3 12.850 1.165 -2.288 1.00 0.00 C ATOM 38 C TRP A 3 13.602 1.428 -3.578 1.00 0.00 C ATOM 39 O TRP A 3 13.159 1.025 -4.655 1.00 0.00 O ATOM 40 CB TRP A 3 13.587 0.079 -1.504 1.00 0.00 C ATOM 41 CG TRP A 3 15.031 0.401 -1.219 1.00 0.00 C ATOM 42 CD1 TRP A 3 16.144 -0.291 -1.613 1.00 0.00 C ATOM 43 CD2 TRP A 3 15.504 1.514 -0.481 1.00 0.00 C ATOM 44 NE1 TRP A 3 17.277 0.333 -1.146 1.00 0.00 N ATOM 45 CE2 TRP A 3 16.905 1.450 -0.447 1.00 0.00 C ATOM 46 CE3 TRP A 3 14.859 2.552 0.152 1.00 0.00 C ATOM 47 CZ2 TRP A 3 17.675 2.407 0.211 1.00 0.00 C ATOM 48 CZ3 TRP A 3 15.611 3.509 0.808 1.00 0.00 C ATOM 49 CH2 TRP A 3 17.010 3.431 0.833 1.00 0.00 C ATOM 0 H TRP A 3 11.206 -0.123 -2.123 1.00 0.00 H new ATOM 0 HA TRP A 3 12.805 2.077 -1.693 1.00 0.00 H new ATOM 0 HB2 TRP A 3 13.069 -0.087 -0.559 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.537 -0.855 -2.063 1.00 0.00 H new ATOM 0 HD1 TRP A 3 16.134 -1.195 -2.204 1.00 0.00 H new ATOM 0 HE1 TRP A 3 18.235 0.016 -1.295 1.00 0.00 H new ATOM 0 HE3 TRP A 3 13.781 2.618 0.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 18.753 2.344 0.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 15.114 4.327 1.308 1.00 0.00 H new ATOM 0 HH2 TRP A 3 17.574 4.192 1.352 1.00 0.00 H new ATOM 60 N GLY A 4 14.731 2.110 -3.468 1.00 0.00 N ATOM 61 CA GLY A 4 15.538 2.370 -4.632 1.00 0.00 C ATOM 62 C GLY A 4 15.707 1.108 -5.459 1.00 0.00 C ATOM 63 O GLY A 4 15.791 1.159 -6.685 1.00 0.00 O ATOM 0 H GLY A 4 15.099 2.486 -2.594 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.073 3.148 -5.237 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.515 2.745 -4.327 1.00 0.00 H new ATOM 67 N THR A 5 15.728 -0.030 -4.759 1.00 0.00 N ATOM 68 CA THR A 5 15.862 -1.349 -5.374 1.00 0.00 C ATOM 69 C THR A 5 15.663 -2.444 -4.320 1.00 0.00 C ATOM 70 O THR A 5 16.617 -3.110 -3.915 1.00 0.00 O ATOM 71 CB THR A 5 17.240 -1.546 -6.045 1.00 0.00 C ATOM 72 OG1 THR A 5 17.498 -0.496 -6.983 1.00 0.00 O ATOM 73 CG2 THR A 5 17.306 -2.887 -6.762 1.00 0.00 C ATOM 0 H THR A 5 15.652 -0.059 -3.742 1.00 0.00 H new ATOM 0 HA THR A 5 15.095 -1.418 -6.145 1.00 0.00 H new ATOM 0 HB THR A 5 17.997 -1.523 -5.261 1.00 0.00 H new ATOM 0 HG1 THR A 5 16.648 -0.129 -7.305 1.00 0.00 H new ATOM 0 HG21 THR A 5 18.285 -3.003 -7.227 1.00 0.00 H new ATOM 0 HG22 THR A 5 17.147 -3.692 -6.044 1.00 0.00 H new ATOM 0 HG23 THR A 5 16.533 -2.928 -7.529 1.00 0.00 H new ATOM 81 N LEU A 6 14.421 -2.612 -3.865 1.00 0.00 N ATOM 82 CA LEU A 6 14.102 -3.615 -2.851 1.00 0.00 C ATOM 83 C LEU A 6 12.725 -4.220 -3.108 1.00 0.00 C ATOM 84 O LEU A 6 12.283 -4.300 -4.255 1.00 0.00 O ATOM 85 CB LEU A 6 14.142 -2.970 -1.470 1.00 0.00 C ATOM 86 CG LEU A 6 14.692 -3.835 -0.340 1.00 0.00 C ATOM 87 CD1 LEU A 6 16.141 -3.464 -0.066 1.00 0.00 C ATOM 88 CD2 LEU A 6 13.862 -3.656 0.916 1.00 0.00 C ATOM 0 H LEU A 6 13.620 -2.066 -4.183 1.00 0.00 H new ATOM 0 HA LEU A 6 14.841 -4.415 -2.900 1.00 0.00 H new ATOM 0 HB2 LEU A 6 14.744 -2.064 -1.532 1.00 0.00 H new ATOM 0 HB3 LEU A 6 13.130 -2.663 -1.205 1.00 0.00 H new ATOM 0 HG LEU A 6 14.641 -4.881 -0.642 1.00 0.00 H new ATOM 0 HD11 LEU A 6 16.529 -4.085 0.742 1.00 0.00 H new ATOM 0 HD12 LEU A 6 16.735 -3.627 -0.966 1.00 0.00 H new ATOM 0 HD13 LEU A 6 16.200 -2.415 0.223 1.00 0.00 H new ATOM 0 HD21 LEU A 6 14.268 -4.280 1.712 1.00 0.00 H new ATOM 0 HD22 LEU A 6 13.889 -2.611 1.224 1.00 0.00 H new ATOM 0 HD23 LEU A 6 12.831 -3.948 0.716 1.00 0.00 H new ATOM 100 N GLN A 7 12.046 -4.645 -2.042 1.00 0.00 N ATOM 101 CA GLN A 7 10.722 -5.243 -2.183 1.00 0.00 C ATOM 102 C GLN A 7 10.029 -5.439 -0.837 1.00 0.00 C ATOM 103 O GLN A 7 10.640 -5.285 0.218 1.00 0.00 O ATOM 104 CB GLN A 7 10.836 -6.585 -2.907 1.00 0.00 C ATOM 105 CG GLN A 7 12.067 -7.382 -2.497 1.00 0.00 C ATOM 106 CD GLN A 7 12.158 -7.596 -0.996 1.00 0.00 C ATOM 107 OE1 GLN A 7 12.710 -6.613 -0.287 1.00 0.00 O flip ATOM 108 NE2 GLN A 7 11.723 -8.625 -0.477 1.00 0.00 N flip ATOM 0 H GLN A 7 12.388 -4.587 -1.083 1.00 0.00 H new ATOM 0 HA GLN A 7 10.112 -4.554 -2.767 1.00 0.00 H new ATOM 0 HB2 GLN A 7 9.943 -7.177 -2.705 1.00 0.00 H new ATOM 0 HB3 GLN A 7 10.866 -6.410 -3.982 1.00 0.00 H new ATOM 0 HG2 GLN A 7 12.050 -8.350 -2.997 1.00 0.00 H new ATOM 0 HG3 GLN A 7 12.961 -6.862 -2.840 1.00 0.00 H new ATOM 0 HE21 GLN A 7 11.308 -9.353 -1.058 1.00 0.00 H new ATOM 0 HE22 GLN A 7 11.778 -8.749 0.534 1.00 0.00 H new ATOM 117 N THR A 8 8.745 -5.802 -0.890 1.00 0.00 N ATOM 118 CA THR A 8 7.952 -6.006 0.319 1.00 0.00 C ATOM 119 C THR A 8 7.859 -4.702 1.088 1.00 0.00 C ATOM 120 O THR A 8 7.404 -4.655 2.232 1.00 0.00 O ATOM 121 CB THR A 8 8.565 -7.089 1.224 1.00 0.00 C ATOM 122 OG1 THR A 8 9.293 -8.020 0.422 1.00 0.00 O ATOM 123 CG2 THR A 8 7.484 -7.819 2.007 1.00 0.00 C ATOM 0 H THR A 8 8.235 -5.960 -1.759 1.00 0.00 H new ATOM 0 HA THR A 8 6.959 -6.340 0.018 1.00 0.00 H new ATOM 0 HB THR A 8 9.237 -6.609 1.936 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.646 -8.736 0.991 1.00 0.00 H new ATOM 0 HG21 THR A 8 7.943 -8.579 2.639 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.943 -7.107 2.630 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.790 -8.294 1.313 1.00 0.00 H new ATOM 131 N ILE A 9 8.300 -3.646 0.426 1.00 0.00 N ATOM 132 CA ILE A 9 8.305 -2.308 0.993 1.00 0.00 C ATOM 133 C ILE A 9 7.092 -1.514 0.520 1.00 0.00 C ATOM 134 O ILE A 9 6.998 -0.303 0.724 1.00 0.00 O ATOM 135 CB ILE A 9 9.603 -1.573 0.602 1.00 0.00 C ATOM 136 CG1 ILE A 9 10.817 -2.460 0.862 1.00 0.00 C ATOM 137 CG2 ILE A 9 9.751 -0.274 1.362 1.00 0.00 C ATOM 138 CD1 ILE A 9 10.888 -2.998 2.279 1.00 0.00 C ATOM 0 H ILE A 9 8.667 -3.693 -0.525 1.00 0.00 H new ATOM 0 HA ILE A 9 8.256 -2.395 2.078 1.00 0.00 H new ATOM 0 HB ILE A 9 9.544 -1.344 -0.462 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.799 -3.298 0.165 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.723 -1.891 0.653 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.676 0.219 1.063 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.905 0.376 1.139 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.779 -0.480 2.432 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.777 -3.619 2.388 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.938 -2.166 2.982 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.000 -3.595 2.486 1.00 0.00 H new ATOM 150 N LEU A 10 6.156 -2.215 -0.103 1.00 0.00 N ATOM 151 CA LEU A 10 4.941 -1.600 -0.607 1.00 0.00 C ATOM 152 C LEU A 10 4.080 -1.102 0.534 1.00 0.00 C ATOM 153 O LEU A 10 3.285 -1.855 1.098 1.00 0.00 O ATOM 154 CB LEU A 10 4.148 -2.603 -1.434 1.00 0.00 C ATOM 155 CG LEU A 10 4.492 -2.639 -2.924 1.00 0.00 C ATOM 156 CD1 LEU A 10 4.243 -1.276 -3.550 1.00 0.00 C ATOM 157 CD2 LEU A 10 5.935 -3.072 -3.133 1.00 0.00 C ATOM 0 H LEU A 10 6.218 -3.219 -0.272 1.00 0.00 H new ATOM 0 HA LEU A 10 5.225 -0.754 -1.233 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.306 -3.598 -1.017 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.087 -2.378 -1.328 1.00 0.00 H new ATOM 0 HG LEU A 10 3.848 -3.370 -3.413 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.491 -1.312 -4.611 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.193 -1.008 -3.432 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.866 -0.530 -3.057 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.158 -3.091 -4.200 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.602 -2.368 -2.635 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.080 -4.068 -2.714 1.00 0.00 H new ATOM 169 N GLY A 11 4.239 0.163 0.879 1.00 0.00 N ATOM 170 CA GLY A 11 3.448 0.714 1.947 1.00 0.00 C ATOM 171 C GLY A 11 2.137 1.272 1.438 1.00 0.00 C ATOM 172 O GLY A 11 1.461 2.035 2.128 1.00 0.00 O ATOM 0 H GLY A 11 4.895 0.810 0.442 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.251 -0.058 2.691 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.010 1.503 2.447 1.00 0.00 H new ATOM 176 N ARG A 12 1.783 0.883 0.217 1.00 0.00 N ATOM 177 CA ARG A 12 0.548 1.337 -0.409 1.00 0.00 C ATOM 178 C ARG A 12 -0.488 0.221 -0.432 1.00 0.00 C ATOM 179 O ARG A 12 -1.514 0.322 -1.106 1.00 0.00 O ATOM 180 CB ARG A 12 0.820 1.830 -1.831 1.00 0.00 C ATOM 181 CG ARG A 12 1.809 2.983 -1.896 1.00 0.00 C ATOM 182 CD ARG A 12 1.991 3.481 -3.322 1.00 0.00 C ATOM 183 NE ARG A 12 2.463 2.426 -4.214 1.00 0.00 N ATOM 184 CZ ARG A 12 2.509 2.545 -5.538 1.00 0.00 C ATOM 185 NH1 ARG A 12 2.111 3.670 -6.120 1.00 0.00 N ATOM 186 NH2 ARG A 12 2.951 1.541 -6.281 1.00 0.00 N ATOM 0 H ARG A 12 2.338 0.251 -0.360 1.00 0.00 H new ATOM 0 HA ARG A 12 0.153 2.164 0.181 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.201 1.001 -2.427 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.121 2.143 -2.284 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.459 3.800 -1.266 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.771 2.662 -1.496 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.044 3.872 -3.693 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.702 4.307 -3.329 1.00 0.00 H new ATOM 0 HE ARG A 12 2.775 1.548 -3.799 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.769 4.445 -5.552 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.147 3.759 -7.135 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.257 0.675 -5.838 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.985 1.634 -7.296 1.00 0.00 H new