USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=4 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 175:sc= -0.406 (180deg=-0.451) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -42:sc= 1.1 USER MOD Single : A 7 GLN :FLIP amide:sc= -0.347 F(o=-4.1!,f=-0.35) USER MOD Single : A 8 THR OG1 : rot -69:sc= 0.907 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 8.309 -2.749 -9.225 1.00 0.00 N ATOM 8 CA MET A 1 9.108 -1.671 -8.653 1.00 0.00 C ATOM 9 C MET A 1 8.542 -1.231 -7.307 1.00 0.00 C ATOM 10 O MET A 1 7.393 -0.800 -7.216 1.00 0.00 O ATOM 11 CB MET A 1 9.158 -0.480 -9.612 1.00 0.00 C ATOM 12 CG MET A 1 10.020 0.669 -9.115 1.00 0.00 C ATOM 13 SD MET A 1 11.738 0.188 -8.859 1.00 0.00 S ATOM 14 CE MET A 1 12.443 1.737 -8.301 1.00 0.00 C ATOM 0 H1 MET A 1 8.713 -3.032 -10.141 1.00 0.00 H new ATOM 0 H2 MET A 1 8.312 -3.564 -8.579 1.00 0.00 H new ATOM 0 H3 MET A 1 7.332 -2.421 -9.364 1.00 0.00 H new ATOM 0 HA MET A 1 10.120 -2.045 -8.497 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.538 -0.817 -10.576 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.144 -0.116 -9.779 1.00 0.00 H new ATOM 0 HG2 MET A 1 9.979 1.487 -9.835 1.00 0.00 H new ATOM 0 HG3 MET A 1 9.609 1.048 -8.179 1.00 0.00 H new ATOM 0 HE1 MET A 1 13.484 1.581 -8.016 1.00 0.00 H new ATOM 0 HE2 MET A 1 12.393 2.470 -9.106 1.00 0.00 H new ATOM 0 HE3 MET A 1 11.882 2.103 -7.441 1.00 0.00 H new ATOM 24 N ASP A 2 9.358 -1.342 -6.263 1.00 0.00 N ATOM 25 CA ASP A 2 8.941 -0.957 -4.919 1.00 0.00 C ATOM 26 C ASP A 2 10.119 -0.384 -4.137 1.00 0.00 C ATOM 27 O ASP A 2 11.268 -0.735 -4.403 1.00 0.00 O ATOM 28 CB ASP A 2 8.352 -2.158 -4.180 1.00 0.00 C ATOM 29 CG ASP A 2 7.155 -2.750 -4.898 1.00 0.00 C ATOM 30 OD1 ASP A 2 6.020 -2.305 -4.628 1.00 0.00 O ATOM 31 OD2 ASP A 2 7.353 -3.659 -5.733 1.00 0.00 O ATOM 0 H ASP A 2 10.313 -1.696 -6.322 1.00 0.00 H new ATOM 0 HA ASP A 2 8.174 -0.188 -5.004 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.120 -2.924 -4.067 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.056 -1.854 -3.176 1.00 0.00 H new ATOM 36 N TRP A 3 9.823 0.491 -3.174 1.00 0.00 N ATOM 37 CA TRP A 3 10.855 1.130 -2.355 1.00 0.00 C ATOM 38 C TRP A 3 11.728 2.049 -3.192 1.00 0.00 C ATOM 39 O TRP A 3 11.618 3.274 -3.141 1.00 0.00 O ATOM 40 CB TRP A 3 11.762 0.091 -1.679 1.00 0.00 C ATOM 41 CG TRP A 3 13.075 0.667 -1.214 1.00 0.00 C ATOM 42 CD1 TRP A 3 14.328 0.277 -1.576 1.00 0.00 C ATOM 43 CD2 TRP A 3 13.246 1.758 -0.320 1.00 0.00 C ATOM 44 NE1 TRP A 3 15.270 1.048 -0.937 1.00 0.00 N ATOM 45 CE2 TRP A 3 14.625 1.972 -0.161 1.00 0.00 C ATOM 46 CE3 TRP A 3 12.355 2.562 0.360 1.00 0.00 C ATOM 47 CZ2 TRP A 3 15.129 2.974 0.665 1.00 0.00 C ATOM 48 CZ3 TRP A 3 12.845 3.561 1.181 1.00 0.00 C ATOM 49 CH2 TRP A 3 14.224 3.759 1.328 1.00 0.00 C ATOM 0 H TRP A 3 8.871 0.775 -2.941 1.00 0.00 H new ATOM 0 HA TRP A 3 10.331 1.707 -1.593 1.00 0.00 H new ATOM 0 HB2 TRP A 3 11.238 -0.340 -0.826 1.00 0.00 H new ATOM 0 HB3 TRP A 3 11.956 -0.723 -2.378 1.00 0.00 H new ATOM 0 HD1 TRP A 3 14.550 -0.523 -2.266 1.00 0.00 H new ATOM 0 HE1 TRP A 3 16.281 0.948 -1.027 1.00 0.00 H new ATOM 0 HE3 TRP A 3 11.291 2.413 0.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 16.192 3.126 0.778 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 12.155 4.197 1.716 1.00 0.00 H new ATOM 0 HH2 TRP A 3 14.580 4.546 1.977 1.00 0.00 H new ATOM 60 N GLY A 4 12.593 1.417 -3.959 1.00 0.00 N ATOM 61 CA GLY A 4 13.534 2.114 -4.793 1.00 0.00 C ATOM 62 C GLY A 4 14.547 1.133 -5.348 1.00 0.00 C ATOM 63 O GLY A 4 15.203 1.387 -6.359 1.00 0.00 O ATOM 0 H GLY A 4 12.658 0.401 -4.017 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.012 2.613 -5.609 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.041 2.889 -4.218 1.00 0.00 H new ATOM 67 N THR A 5 14.655 0.000 -4.655 1.00 0.00 N ATOM 68 CA THR A 5 15.551 -1.087 -5.025 1.00 0.00 C ATOM 69 C THR A 5 15.340 -2.271 -4.079 1.00 0.00 C ATOM 70 O THR A 5 16.238 -3.086 -3.868 1.00 0.00 O ATOM 71 CB THR A 5 17.028 -0.646 -4.977 1.00 0.00 C ATOM 72 OG1 THR A 5 17.878 -1.729 -5.373 1.00 0.00 O ATOM 73 CG2 THR A 5 17.410 -0.180 -3.579 1.00 0.00 C ATOM 0 H THR A 5 14.114 -0.188 -3.811 1.00 0.00 H new ATOM 0 HA THR A 5 15.319 -1.380 -6.049 1.00 0.00 H new ATOM 0 HB THR A 5 17.156 0.187 -5.668 1.00 0.00 H new ATOM 0 HG1 THR A 5 17.554 -2.563 -4.973 1.00 0.00 H new ATOM 0 HG21 THR A 5 18.456 0.126 -3.571 1.00 0.00 H new ATOM 0 HG22 THR A 5 16.783 0.664 -3.293 1.00 0.00 H new ATOM 0 HG23 THR A 5 17.265 -0.996 -2.871 1.00 0.00 H new ATOM 81 N LEU A 6 14.129 -2.356 -3.522 1.00 0.00 N ATOM 82 CA LEU A 6 13.769 -3.416 -2.580 1.00 0.00 C ATOM 83 C LEU A 6 12.616 -4.249 -3.118 1.00 0.00 C ATOM 84 O LEU A 6 12.289 -4.190 -4.304 1.00 0.00 O ATOM 85 CB LEU A 6 13.349 -2.800 -1.245 1.00 0.00 C ATOM 86 CG LEU A 6 13.602 -3.654 -0.004 1.00 0.00 C ATOM 87 CD1 LEU A 6 14.683 -3.019 0.856 1.00 0.00 C ATOM 88 CD2 LEU A 6 12.320 -3.818 0.794 1.00 0.00 C ATOM 0 H LEU A 6 13.375 -1.695 -3.711 1.00 0.00 H new ATOM 0 HA LEU A 6 14.640 -4.057 -2.442 1.00 0.00 H new ATOM 0 HB2 LEU A 6 13.875 -1.853 -1.123 1.00 0.00 H new ATOM 0 HB3 LEU A 6 12.285 -2.570 -1.293 1.00 0.00 H new ATOM 0 HG LEU A 6 13.941 -4.640 -0.320 1.00 0.00 H new ATOM 0 HD11 LEU A 6 14.855 -3.636 1.738 1.00 0.00 H new ATOM 0 HD12 LEU A 6 15.606 -2.941 0.282 1.00 0.00 H new ATOM 0 HD13 LEU A 6 14.364 -2.024 1.166 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.516 -4.429 1.675 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.957 -2.838 1.105 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.566 -4.305 0.175 1.00 0.00 H new ATOM 100 N GLN A 7 12.000 -5.027 -2.232 1.00 0.00 N ATOM 101 CA GLN A 7 10.867 -5.858 -2.603 1.00 0.00 C ATOM 102 C GLN A 7 9.855 -5.920 -1.465 1.00 0.00 C ATOM 103 O GLN A 7 8.697 -5.538 -1.633 1.00 0.00 O ATOM 104 CB GLN A 7 11.322 -7.269 -2.985 1.00 0.00 C ATOM 105 CG GLN A 7 12.281 -7.308 -4.165 1.00 0.00 C ATOM 106 CD GLN A 7 13.736 -7.403 -3.745 1.00 0.00 C ATOM 107 OE1 GLN A 7 14.054 -6.877 -2.567 1.00 0.00 O flip ATOM 108 NE2 GLN A 7 14.568 -7.950 -4.469 1.00 0.00 N flip ATOM 0 H GLN A 7 12.270 -5.097 -1.251 1.00 0.00 H new ATOM 0 HA GLN A 7 10.390 -5.407 -3.473 1.00 0.00 H new ATOM 0 HB2 GLN A 7 11.803 -7.731 -2.123 1.00 0.00 H new ATOM 0 HB3 GLN A 7 10.445 -7.872 -3.222 1.00 0.00 H new ATOM 0 HG2 GLN A 7 12.035 -8.161 -4.798 1.00 0.00 H new ATOM 0 HG3 GLN A 7 12.141 -6.412 -4.769 1.00 0.00 H new ATOM 0 HE21 GLN A 7 14.284 -8.342 -5.367 1.00 0.00 H new ATOM 0 HE22 GLN A 7 15.542 -8.011 -4.171 1.00 0.00 H new ATOM 117 N THR A 8 10.293 -6.408 -0.308 1.00 0.00 N ATOM 118 CA THR A 8 9.419 -6.500 0.856 1.00 0.00 C ATOM 119 C THR A 8 9.342 -5.153 1.568 1.00 0.00 C ATOM 120 O THR A 8 9.696 -5.024 2.741 1.00 0.00 O ATOM 121 CB THR A 8 9.891 -7.577 1.848 1.00 0.00 C ATOM 122 OG1 THR A 8 9.103 -7.500 3.039 1.00 0.00 O ATOM 123 CG2 THR A 8 11.364 -7.400 2.190 1.00 0.00 C ATOM 0 H THR A 8 11.243 -6.744 -0.152 1.00 0.00 H new ATOM 0 HA THR A 8 8.431 -6.784 0.494 1.00 0.00 H new ATOM 0 HB THR A 8 9.768 -8.556 1.384 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.315 -6.672 3.519 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.670 -8.175 2.893 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.961 -7.478 1.281 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.518 -6.420 2.641 1.00 0.00 H new ATOM 131 N ILE A 9 8.875 -4.154 0.837 1.00 0.00 N ATOM 132 CA ILE A 9 8.750 -2.807 1.343 1.00 0.00 C ATOM 133 C ILE A 9 7.293 -2.378 1.381 1.00 0.00 C ATOM 134 O ILE A 9 6.794 -1.901 2.400 1.00 0.00 O ATOM 135 CB ILE A 9 9.553 -1.853 0.447 1.00 0.00 C ATOM 136 CG1 ILE A 9 9.118 -0.406 0.641 1.00 0.00 C ATOM 137 CG2 ILE A 9 9.402 -2.263 -1.007 1.00 0.00 C ATOM 138 CD1 ILE A 9 9.291 0.104 2.056 1.00 0.00 C ATOM 0 H ILE A 9 8.571 -4.261 -0.131 1.00 0.00 H new ATOM 0 HA ILE A 9 9.141 -2.775 2.360 1.00 0.00 H new ATOM 0 HB ILE A 9 10.603 -1.921 0.732 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.690 0.229 -0.036 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.070 -0.311 0.357 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.974 -1.583 -1.638 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.774 -3.279 -1.139 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.350 -2.222 -1.289 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.959 1.141 2.112 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.697 -0.505 2.737 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.342 0.044 2.339 1.00 0.00 H new ATOM 150 N LEU A 10 6.627 -2.566 0.253 1.00 0.00 N ATOM 151 CA LEU A 10 5.232 -2.220 0.095 1.00 0.00 C ATOM 152 C LEU A 10 5.006 -0.733 0.304 1.00 0.00 C ATOM 153 O LEU A 10 5.662 -0.101 1.131 1.00 0.00 O ATOM 154 CB LEU A 10 4.404 -3.023 1.075 1.00 0.00 C ATOM 155 CG LEU A 10 4.245 -4.502 0.727 1.00 0.00 C ATOM 156 CD1 LEU A 10 4.309 -5.349 1.985 1.00 0.00 C ATOM 157 CD2 LEU A 10 2.945 -4.740 -0.024 1.00 0.00 C ATOM 0 H LEU A 10 7.048 -2.968 -0.585 1.00 0.00 H new ATOM 0 HA LEU A 10 4.926 -2.458 -0.924 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.860 -2.945 2.062 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.414 -2.573 1.145 1.00 0.00 H new ATOM 0 HG LEU A 10 5.067 -4.796 0.075 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.194 -6.401 1.722 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.271 -5.200 2.475 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.507 -5.055 2.663 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.851 -5.799 -0.262 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.104 -4.432 0.597 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.946 -4.159 -0.946 1.00 0.00 H new ATOM 169 N GLY A 11 4.075 -0.173 -0.452 1.00 0.00 N ATOM 170 CA GLY A 11 3.796 1.235 -0.322 1.00 0.00 C ATOM 171 C GLY A 11 2.697 1.513 0.684 1.00 0.00 C ATOM 172 O GLY A 11 1.902 2.437 0.508 1.00 0.00 O ATOM 0 H GLY A 11 3.514 -0.666 -1.147 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.704 1.757 -0.019 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.507 1.637 -1.293 1.00 0.00 H new ATOM 176 N ARG A 12 2.654 0.705 1.741 1.00 0.00 N ATOM 177 CA ARG A 12 1.650 0.856 2.789 1.00 0.00 C ATOM 178 C ARG A 12 0.241 0.706 2.222 1.00 0.00 C ATOM 179 O ARG A 12 -0.731 1.179 2.813 1.00 0.00 O ATOM 180 CB ARG A 12 1.795 2.215 3.479 1.00 0.00 C ATOM 181 CG ARG A 12 3.130 2.405 4.183 1.00 0.00 C ATOM 182 CD ARG A 12 3.294 1.432 5.340 1.00 0.00 C ATOM 183 NE ARG A 12 2.247 1.595 6.344 1.00 0.00 N ATOM 184 CZ ARG A 12 2.082 0.774 7.378 1.00 0.00 C ATOM 185 NH1 ARG A 12 2.892 -0.263 7.542 1.00 0.00 N ATOM 186 NH2 ARG A 12 1.104 0.991 8.248 1.00 0.00 N ATOM 0 H ARG A 12 3.306 -0.064 1.894 1.00 0.00 H new ATOM 0 HA ARG A 12 1.811 0.067 3.524 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.670 3.004 2.737 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.991 2.331 4.206 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.942 2.264 3.470 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.205 3.428 4.553 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.276 0.411 4.960 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.268 1.582 5.805 1.00 0.00 H new ATOM 0 HE ARG A 12 1.606 2.382 6.247 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.644 -0.433 6.874 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.763 -0.890 8.336 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.479 1.787 8.124 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.978 0.362 9.041 1.00 0.00 H new