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 160:sc= -0.136 (180deg=-0.712) USER MOD Single : A 1 MET N :NH3+ 143:sc=-0.00501 (180deg=-0.211) USER MOD Single : A 5 THR OG1 : rot -31:sc= 0.354 USER MOD Single : A 7 GLN : amide:sc= -3.85! K(o=-3.9!,f=-0.42) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.398 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 9.543 2.928 -7.878 1.00 0.00 N ATOM 8 CA MET A 1 10.701 2.653 -7.034 1.00 0.00 C ATOM 9 C MET A 1 10.319 2.686 -5.558 1.00 0.00 C ATOM 10 O MET A 1 9.397 3.398 -5.161 1.00 0.00 O ATOM 11 CB MET A 1 11.810 3.669 -7.308 1.00 0.00 C ATOM 12 CG MET A 1 11.392 5.110 -7.062 1.00 0.00 C ATOM 13 SD MET A 1 12.717 6.287 -7.394 1.00 0.00 S ATOM 14 CE MET A 1 12.995 6.004 -9.140 1.00 0.00 C ATOM 0 H1 MET A 1 9.838 3.496 -8.698 1.00 0.00 H new ATOM 0 H2 MET A 1 9.133 2.031 -8.207 1.00 0.00 H new ATOM 0 H3 MET A 1 8.832 3.454 -7.331 1.00 0.00 H new ATOM 0 HA MET A 1 11.065 1.654 -7.274 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.668 3.436 -6.678 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.137 3.566 -8.343 1.00 0.00 H new ATOM 0 HG2 MET A 1 10.535 5.348 -7.692 1.00 0.00 H new ATOM 0 HG3 MET A 1 11.067 5.218 -6.027 1.00 0.00 H new ATOM 0 HE1 MET A 1 13.507 6.864 -9.571 1.00 0.00 H new ATOM 0 HE2 MET A 1 13.609 5.113 -9.271 1.00 0.00 H new ATOM 0 HE3 MET A 1 12.038 5.862 -9.642 1.00 0.00 H new ATOM 24 N ASP A 2 11.035 1.910 -4.749 1.00 0.00 N ATOM 25 CA ASP A 2 10.774 1.849 -3.314 1.00 0.00 C ATOM 26 C ASP A 2 12.064 1.586 -2.548 1.00 0.00 C ATOM 27 O ASP A 2 13.005 1.013 -3.096 1.00 0.00 O ATOM 28 CB ASP A 2 9.751 0.754 -3.005 1.00 0.00 C ATOM 29 CG ASP A 2 8.411 1.007 -3.668 1.00 0.00 C ATOM 30 OD1 ASP A 2 7.556 1.670 -3.045 1.00 0.00 O ATOM 31 OD2 ASP A 2 8.217 0.541 -4.811 1.00 0.00 O ATOM 0 H ASP A 2 11.801 1.314 -5.063 1.00 0.00 H new ATOM 0 HA ASP A 2 10.369 2.810 -2.998 1.00 0.00 H new ATOM 0 HB2 ASP A 2 10.141 -0.208 -3.338 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.612 0.685 -1.926 1.00 0.00 H new ATOM 36 N TRP A 3 12.098 2.005 -1.282 1.00 0.00 N ATOM 37 CA TRP A 3 13.278 1.819 -0.438 1.00 0.00 C ATOM 38 C TRP A 3 14.465 2.601 -0.976 1.00 0.00 C ATOM 39 O TRP A 3 14.812 3.674 -0.481 1.00 0.00 O ATOM 40 CB TRP A 3 13.658 0.332 -0.352 1.00 0.00 C ATOM 41 CG TRP A 3 15.068 0.098 0.123 1.00 0.00 C ATOM 42 CD1 TRP A 3 16.064 -0.589 -0.513 1.00 0.00 C ATOM 43 CD2 TRP A 3 15.632 0.577 1.333 1.00 0.00 C ATOM 44 NE1 TRP A 3 17.208 -0.576 0.250 1.00 0.00 N ATOM 45 CE2 TRP A 3 16.965 0.140 1.391 1.00 0.00 C ATOM 46 CE3 TRP A 3 15.124 1.331 2.371 1.00 0.00 C ATOM 47 CZ2 TRP A 3 17.800 0.442 2.466 1.00 0.00 C ATOM 48 CZ3 TRP A 3 15.942 1.638 3.442 1.00 0.00 C ATOM 49 CH2 TRP A 3 17.271 1.193 3.483 1.00 0.00 C ATOM 0 H TRP A 3 11.321 2.476 -0.819 1.00 0.00 H new ATOM 0 HA TRP A 3 13.026 2.189 0.556 1.00 0.00 H new ATOM 0 HB2 TRP A 3 12.967 -0.173 0.323 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.534 -0.124 -1.334 1.00 0.00 H new ATOM 0 HD1 TRP A 3 15.967 -1.072 -1.474 1.00 0.00 H new ATOM 0 HE1 TRP A 3 18.091 -1.025 0.006 1.00 0.00 H new ATOM 0 HE3 TRP A 3 14.101 1.677 2.347 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 18.823 0.098 2.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 15.552 2.228 4.258 1.00 0.00 H new ATOM 0 HH2 TRP A 3 17.889 1.447 4.332 1.00 0.00 H new ATOM 60 N GLY A 4 15.072 2.033 -1.998 1.00 0.00 N ATOM 61 CA GLY A 4 16.232 2.610 -2.623 1.00 0.00 C ATOM 62 C GLY A 4 16.719 1.695 -3.727 1.00 0.00 C ATOM 63 O GLY A 4 17.301 2.133 -4.718 1.00 0.00 O ATOM 0 H GLY A 4 14.769 1.154 -2.416 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.988 3.591 -3.030 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.020 2.758 -1.885 1.00 0.00 H new ATOM 67 N THR A 5 16.459 0.407 -3.524 1.00 0.00 N ATOM 68 CA THR A 5 16.807 -0.641 -4.470 1.00 0.00 C ATOM 69 C THR A 5 15.980 -1.891 -4.160 1.00 0.00 C ATOM 70 O THR A 5 16.312 -3.000 -4.576 1.00 0.00 O ATOM 71 CB THR A 5 18.308 -0.990 -4.413 1.00 0.00 C ATOM 72 OG1 THR A 5 19.089 0.209 -4.327 1.00 0.00 O ATOM 73 CG2 THR A 5 18.733 -1.779 -5.643 1.00 0.00 C ATOM 0 H THR A 5 15.994 0.060 -2.685 1.00 0.00 H new ATOM 0 HA THR A 5 16.589 -0.277 -5.474 1.00 0.00 H new ATOM 0 HB THR A 5 18.476 -1.604 -3.528 1.00 0.00 H new ATOM 0 HG1 THR A 5 18.624 0.936 -4.791 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.796 -2.012 -5.577 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.161 -2.706 -5.696 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.547 -1.186 -6.538 1.00 0.00 H new ATOM 81 N LEU A 6 14.888 -1.681 -3.422 1.00 0.00 N ATOM 82 CA LEU A 6 13.990 -2.760 -3.018 1.00 0.00 C ATOM 83 C LEU A 6 12.662 -2.649 -3.748 1.00 0.00 C ATOM 84 O LEU A 6 12.463 -1.742 -4.558 1.00 0.00 O ATOM 85 CB LEU A 6 13.729 -2.676 -1.514 1.00 0.00 C ATOM 86 CG LEU A 6 13.292 -3.971 -0.833 1.00 0.00 C ATOM 87 CD1 LEU A 6 14.315 -4.385 0.212 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.924 -3.790 -0.192 1.00 0.00 C ATOM 0 H LEU A 6 14.603 -0.760 -3.089 1.00 0.00 H new ATOM 0 HA LEU A 6 14.462 -3.711 -3.267 1.00 0.00 H new ATOM 0 HB2 LEU A 6 14.638 -2.323 -1.028 1.00 0.00 H new ATOM 0 HB3 LEU A 6 12.961 -1.922 -1.341 1.00 0.00 H new ATOM 0 HG LEU A 6 13.224 -4.758 -1.584 1.00 0.00 H new ATOM 0 HD11 LEU A 6 13.992 -5.310 0.691 1.00 0.00 H new ATOM 0 HD12 LEU A 6 15.281 -4.542 -0.267 1.00 0.00 H new ATOM 0 HD13 LEU A 6 14.406 -3.600 0.963 1.00 0.00 H new ATOM 0 HD21 LEU A 6 11.622 -4.720 0.291 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.973 -2.994 0.552 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.195 -3.526 -0.958 1.00 0.00 H new ATOM 100 N GLN A 7 11.751 -3.567 -3.450 1.00 0.00 N ATOM 101 CA GLN A 7 10.434 -3.549 -4.064 1.00 0.00 C ATOM 102 C GLN A 7 9.374 -4.127 -3.133 1.00 0.00 C ATOM 103 O GLN A 7 8.199 -3.774 -3.233 1.00 0.00 O ATOM 104 CB GLN A 7 10.437 -4.313 -5.392 1.00 0.00 C ATOM 105 CG GLN A 7 11.122 -3.573 -6.532 1.00 0.00 C ATOM 106 CD GLN A 7 10.245 -2.505 -7.167 1.00 0.00 C ATOM 107 OE1 GLN A 7 10.373 -2.215 -8.356 1.00 0.00 O ATOM 108 NE2 GLN A 7 9.350 -1.913 -6.381 1.00 0.00 N ATOM 0 H GLN A 7 11.901 -4.329 -2.789 1.00 0.00 H new ATOM 0 HA GLN A 7 10.184 -2.506 -4.259 1.00 0.00 H new ATOM 0 HB2 GLN A 7 10.933 -5.273 -5.246 1.00 0.00 H new ATOM 0 HB3 GLN A 7 9.407 -4.527 -5.678 1.00 0.00 H new ATOM 0 HG2 GLN A 7 12.035 -3.109 -6.159 1.00 0.00 H new ATOM 0 HG3 GLN A 7 11.419 -4.291 -7.296 1.00 0.00 H new ATOM 0 HE21 GLN A 7 9.275 -2.182 -5.400 1.00 0.00 H new ATOM 0 HE22 GLN A 7 8.738 -1.190 -6.759 1.00 0.00 H new ATOM 117 N THR A 8 9.783 -5.019 -2.233 1.00 0.00 N ATOM 118 CA THR A 8 8.846 -5.616 -1.291 1.00 0.00 C ATOM 119 C THR A 8 8.610 -4.683 -0.119 1.00 0.00 C ATOM 120 O THR A 8 8.595 -5.092 1.043 1.00 0.00 O ATOM 121 CB THR A 8 9.336 -6.977 -0.778 1.00 0.00 C ATOM 122 OG1 THR A 8 10.496 -6.778 0.022 1.00 0.00 O ATOM 123 CG2 THR A 8 9.659 -7.914 -1.932 1.00 0.00 C ATOM 0 H THR A 8 10.747 -5.340 -2.138 1.00 0.00 H new ATOM 0 HA THR A 8 7.910 -5.777 -1.825 1.00 0.00 H new ATOM 0 HB THR A 8 8.545 -7.436 -0.185 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.815 -7.642 0.356 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.004 -8.870 -1.539 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.764 -8.071 -2.535 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.441 -7.473 -2.551 1.00 0.00 H new ATOM 131 N ILE A 9 8.418 -3.426 -0.459 1.00 0.00 N ATOM 132 CA ILE A 9 8.174 -2.375 0.505 1.00 0.00 C ATOM 133 C ILE A 9 6.698 -2.305 0.864 1.00 0.00 C ATOM 134 O ILE A 9 6.330 -2.170 2.031 1.00 0.00 O ATOM 135 CB ILE A 9 8.642 -1.037 -0.092 1.00 0.00 C ATOM 136 CG1 ILE A 9 10.069 -0.709 0.364 1.00 0.00 C ATOM 137 CG2 ILE A 9 7.687 0.100 0.251 1.00 0.00 C ATOM 138 CD1 ILE A 9 10.207 -0.525 1.862 1.00 0.00 C ATOM 0 H ILE A 9 8.427 -3.102 -1.426 1.00 0.00 H new ATOM 0 HA ILE A 9 8.730 -2.587 1.419 1.00 0.00 H new ATOM 0 HB ILE A 9 8.643 -1.144 -1.177 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.736 -1.509 0.043 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.400 0.201 -0.136 1.00 0.00 H new ATOM 0 HG21 ILE A 9 8.053 1.028 -0.189 1.00 0.00 H new ATOM 0 HG22 ILE A 9 6.697 -0.124 -0.146 1.00 0.00 H new ATOM 0 HG23 ILE A 9 7.627 0.211 1.334 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.244 -0.296 2.106 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.567 0.295 2.188 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.909 -1.442 2.370 1.00 0.00 H new ATOM 150 N LEU A 10 5.865 -2.400 -0.156 1.00 0.00 N ATOM 151 CA LEU A 10 4.423 -2.347 0.019 1.00 0.00 C ATOM 152 C LEU A 10 3.710 -2.956 -1.186 1.00 0.00 C ATOM 153 O LEU A 10 4.113 -2.743 -2.330 1.00 0.00 O ATOM 154 CB LEU A 10 3.985 -0.901 0.219 1.00 0.00 C ATOM 155 CG LEU A 10 2.514 -0.624 -0.076 1.00 0.00 C ATOM 156 CD1 LEU A 10 1.850 0.022 1.127 1.00 0.00 C ATOM 157 CD2 LEU A 10 2.388 0.254 -1.307 1.00 0.00 C ATOM 0 H LEU A 10 6.165 -2.515 -1.124 1.00 0.00 H new ATOM 0 HA LEU A 10 4.154 -2.929 0.901 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.193 -0.614 1.250 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.594 -0.261 -0.419 1.00 0.00 H new ATOM 0 HG LEU A 10 2.005 -1.567 -0.276 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.801 0.215 0.904 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.922 -0.647 1.985 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.350 0.963 1.357 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.335 0.447 -1.510 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.903 1.199 -1.134 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.836 -0.252 -2.162 1.00 0.00 H new ATOM 169 N GLY A 11 2.652 -3.714 -0.921 1.00 0.00 N ATOM 170 CA GLY A 11 1.902 -4.341 -1.992 1.00 0.00 C ATOM 171 C GLY A 11 0.404 -4.158 -1.839 1.00 0.00 C ATOM 172 O GLY A 11 -0.361 -5.112 -1.980 1.00 0.00 O ATOM 0 H GLY A 11 2.300 -3.905 0.017 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.220 -3.922 -2.947 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.134 -5.406 -2.018 1.00 0.00 H new ATOM 176 N ARG A 12 -0.012 -2.928 -1.547 1.00 0.00 N ATOM 177 CA ARG A 12 -1.427 -2.615 -1.373 1.00 0.00 C ATOM 178 C ARG A 12 -2.046 -3.473 -0.273 1.00 0.00 C ATOM 179 O ARG A 12 -3.263 -3.654 -0.224 1.00 0.00 O ATOM 180 CB ARG A 12 -2.183 -2.821 -2.688 1.00 0.00 C ATOM 181 CG ARG A 12 -1.680 -1.943 -3.822 1.00 0.00 C ATOM 182 CD ARG A 12 -2.453 -2.192 -5.107 1.00 0.00 C ATOM 183 NE ARG A 12 -2.323 -3.572 -5.566 1.00 0.00 N ATOM 184 CZ ARG A 12 -2.823 -4.017 -6.715 1.00 0.00 C ATOM 185 NH1 ARG A 12 -3.486 -3.195 -7.517 1.00 0.00 N ATOM 186 NH2 ARG A 12 -2.661 -5.287 -7.062 1.00 0.00 N ATOM 0 H ARG A 12 0.613 -2.131 -1.426 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.507 -1.569 -1.077 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.101 -3.867 -2.985 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.241 -2.618 -2.525 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.771 -0.894 -3.539 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.621 -2.137 -3.991 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.506 -1.961 -4.947 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.093 -1.517 -5.883 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.821 -4.232 -4.972 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.614 -2.218 -7.253 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.868 -3.540 -8.398 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.153 -5.923 -6.447 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.045 -5.628 -7.943 1.00 0.00 H new