USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 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 162:sc= -0.0844 (180deg=-0.557) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -32:sc= 0.428 USER MOD Single : A 7 GLN : amide:sc= -0.667 X(o=-0.67,f=-0.2) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 5.386 -1.591 -5.908 1.00 0.00 N ATOM 8 CA MET A 1 6.572 -0.742 -5.935 1.00 0.00 C ATOM 9 C MET A 1 6.867 -0.176 -4.550 1.00 0.00 C ATOM 10 O MET A 1 5.963 0.277 -3.848 1.00 0.00 O ATOM 11 CB MET A 1 6.384 0.399 -6.938 1.00 0.00 C ATOM 12 CG MET A 1 7.596 1.311 -7.057 1.00 0.00 C ATOM 13 SD MET A 1 9.077 0.437 -7.599 1.00 0.00 S ATOM 14 CE MET A 1 8.560 -0.135 -9.216 1.00 0.00 C ATOM 0 H1 MET A 1 5.205 -1.965 -6.861 1.00 0.00 H new ATOM 0 H2 MET A 1 5.540 -2.381 -5.250 1.00 0.00 H new ATOM 0 H3 MET A 1 4.567 -1.033 -5.594 1.00 0.00 H new ATOM 0 HA MET A 1 7.420 -1.353 -6.245 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.160 -0.023 -7.918 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.520 0.994 -6.641 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.374 2.112 -7.762 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.789 1.779 -6.092 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.437 -0.406 -9.804 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.915 -1.006 -9.105 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.013 0.659 -9.725 1.00 0.00 H new ATOM 24 N ASP A 2 8.140 -0.204 -4.163 1.00 0.00 N ATOM 25 CA ASP A 2 8.557 0.308 -2.863 1.00 0.00 C ATOM 26 C ASP A 2 10.069 0.495 -2.818 1.00 0.00 C ATOM 27 O ASP A 2 10.778 0.034 -3.711 1.00 0.00 O ATOM 28 CB ASP A 2 8.112 -0.641 -1.748 1.00 0.00 C ATOM 29 CG ASP A 2 8.624 -2.052 -1.953 1.00 0.00 C ATOM 30 OD1 ASP A 2 7.848 -2.900 -2.441 1.00 0.00 O ATOM 31 OD2 ASP A 2 9.802 -2.309 -1.627 1.00 0.00 O ATOM 0 H ASP A 2 8.900 -0.576 -4.732 1.00 0.00 H new ATOM 0 HA ASP A 2 8.083 1.277 -2.711 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.468 -0.264 -0.789 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.023 -0.656 -1.700 1.00 0.00 H new ATOM 36 N TRP A 3 10.551 1.167 -1.773 1.00 0.00 N ATOM 37 CA TRP A 3 11.982 1.427 -1.613 1.00 0.00 C ATOM 38 C TRP A 3 12.511 2.282 -2.751 1.00 0.00 C ATOM 39 O TRP A 3 12.693 3.493 -2.623 1.00 0.00 O ATOM 40 CB TRP A 3 12.783 0.116 -1.570 1.00 0.00 C ATOM 41 CG TRP A 3 14.258 0.315 -1.807 1.00 0.00 C ATOM 42 CD1 TRP A 3 15.039 -0.266 -2.765 1.00 0.00 C ATOM 43 CD2 TRP A 3 15.114 1.182 -1.077 1.00 0.00 C ATOM 44 NE1 TRP A 3 16.336 0.176 -2.651 1.00 0.00 N ATOM 45 CE2 TRP A 3 16.404 1.073 -1.620 1.00 0.00 C ATOM 46 CE3 TRP A 3 14.899 2.030 -0.011 1.00 0.00 C ATOM 47 CZ2 TRP A 3 17.483 1.797 -1.116 1.00 0.00 C ATOM 48 CZ3 TRP A 3 15.961 2.755 0.494 1.00 0.00 C ATOM 49 CH2 TRP A 3 17.243 2.634 -0.060 1.00 0.00 C ATOM 0 H TRP A 3 9.970 1.542 -1.023 1.00 0.00 H new ATOM 0 HA TRP A 3 12.105 1.958 -0.669 1.00 0.00 H new ATOM 0 HB2 TRP A 3 12.638 -0.359 -0.600 1.00 0.00 H new ATOM 0 HB3 TRP A 3 12.389 -0.568 -2.322 1.00 0.00 H new ATOM 0 HD1 TRP A 3 14.689 -0.970 -3.505 1.00 0.00 H new ATOM 0 HE1 TRP A 3 17.118 -0.116 -3.238 1.00 0.00 H new ATOM 0 HE3 TRP A 3 13.915 2.126 0.423 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 18.471 1.701 -1.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 15.801 3.424 1.327 1.00 0.00 H new ATOM 0 HH2 TRP A 3 18.056 3.212 0.354 1.00 0.00 H new ATOM 60 N GLY A 4 12.749 1.616 -3.864 1.00 0.00 N ATOM 61 CA GLY A 4 13.280 2.249 -5.039 1.00 0.00 C ATOM 62 C GLY A 4 13.496 1.210 -6.121 1.00 0.00 C ATOM 63 O GLY A 4 13.417 1.500 -7.315 1.00 0.00 O ATOM 0 H GLY A 4 12.576 0.617 -3.972 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.594 3.019 -5.392 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.222 2.745 -4.803 1.00 0.00 H new ATOM 67 N THR A 5 13.764 -0.011 -5.665 1.00 0.00 N ATOM 68 CA THR A 5 13.977 -1.162 -6.532 1.00 0.00 C ATOM 69 C THR A 5 13.878 -2.447 -5.705 1.00 0.00 C ATOM 70 O THR A 5 14.371 -3.502 -6.102 1.00 0.00 O ATOM 71 CB THR A 5 15.353 -1.108 -7.229 1.00 0.00 C ATOM 72 OG1 THR A 5 15.626 0.224 -7.683 1.00 0.00 O ATOM 73 CG2 THR A 5 15.401 -2.062 -8.414 1.00 0.00 C ATOM 0 H THR A 5 13.840 -0.229 -4.672 1.00 0.00 H new ATOM 0 HA THR A 5 13.208 -1.146 -7.304 1.00 0.00 H new ATOM 0 HB THR A 5 16.108 -1.410 -6.503 1.00 0.00 H new ATOM 0 HG1 THR A 5 14.785 0.666 -7.925 1.00 0.00 H new ATOM 0 HG21 THR A 5 16.381 -2.005 -8.888 1.00 0.00 H new ATOM 0 HG22 THR A 5 15.224 -3.081 -8.069 1.00 0.00 H new ATOM 0 HG23 THR A 5 14.633 -1.785 -9.136 1.00 0.00 H new ATOM 81 N LEU A 6 13.224 -2.337 -4.547 1.00 0.00 N ATOM 82 CA LEU A 6 13.053 -3.463 -3.630 1.00 0.00 C ATOM 83 C LEU A 6 11.605 -3.928 -3.611 1.00 0.00 C ATOM 84 O LEU A 6 10.808 -3.548 -4.470 1.00 0.00 O ATOM 85 CB LEU A 6 13.454 -3.040 -2.215 1.00 0.00 C ATOM 86 CG LEU A 6 13.932 -4.158 -1.290 1.00 0.00 C ATOM 87 CD1 LEU A 6 15.404 -3.969 -0.959 1.00 0.00 C ATOM 88 CD2 LEU A 6 13.101 -4.181 -0.019 1.00 0.00 C ATOM 0 H LEU A 6 12.800 -1.469 -4.221 1.00 0.00 H new ATOM 0 HA LEU A 6 13.686 -4.281 -3.972 1.00 0.00 H new ATOM 0 HB2 LEU A 6 14.246 -2.295 -2.291 1.00 0.00 H new ATOM 0 HB3 LEU A 6 12.600 -2.550 -1.748 1.00 0.00 H new ATOM 0 HG LEU A 6 13.809 -5.113 -1.800 1.00 0.00 H new ATOM 0 HD11 LEU A 6 15.734 -4.771 -0.299 1.00 0.00 H new ATOM 0 HD12 LEU A 6 15.989 -3.991 -1.878 1.00 0.00 H new ATOM 0 HD13 LEU A 6 15.545 -3.009 -0.462 1.00 0.00 H new ATOM 0 HD21 LEU A 6 13.452 -4.982 0.631 1.00 0.00 H new ATOM 0 HD22 LEU A 6 13.199 -3.226 0.497 1.00 0.00 H new ATOM 0 HD23 LEU A 6 12.054 -4.351 -0.272 1.00 0.00 H new ATOM 100 N GLN A 7 11.272 -4.754 -2.627 1.00 0.00 N ATOM 101 CA GLN A 7 9.922 -5.252 -2.479 1.00 0.00 C ATOM 102 C GLN A 7 9.573 -5.407 -1.004 1.00 0.00 C ATOM 103 O GLN A 7 8.629 -4.784 -0.520 1.00 0.00 O ATOM 104 CB GLN A 7 9.766 -6.578 -3.231 1.00 0.00 C ATOM 105 CG GLN A 7 8.772 -7.539 -2.602 1.00 0.00 C ATOM 106 CD GLN A 7 7.334 -7.083 -2.752 1.00 0.00 C ATOM 107 OE1 GLN A 7 6.686 -7.364 -3.760 1.00 0.00 O ATOM 108 NE2 GLN A 7 6.823 -6.386 -1.745 1.00 0.00 N ATOM 0 H GLN A 7 11.926 -5.091 -1.920 1.00 0.00 H new ATOM 0 HA GLN A 7 9.227 -4.533 -2.912 1.00 0.00 H new ATOM 0 HB2 GLN A 7 9.453 -6.368 -4.254 1.00 0.00 H new ATOM 0 HB3 GLN A 7 10.739 -7.066 -3.289 1.00 0.00 H new ATOM 0 HG2 GLN A 7 8.886 -8.522 -3.059 1.00 0.00 H new ATOM 0 HG3 GLN A 7 9.004 -7.651 -1.543 1.00 0.00 H new ATOM 0 HE21 GLN A 7 7.396 -6.175 -0.928 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.857 -6.061 -1.788 1.00 0.00 H new ATOM 117 N THR A 8 10.334 -6.234 -0.290 1.00 0.00 N ATOM 118 CA THR A 8 10.086 -6.436 1.130 1.00 0.00 C ATOM 119 C THR A 8 10.270 -5.133 1.879 1.00 0.00 C ATOM 120 O THR A 8 11.356 -4.812 2.362 1.00 0.00 O ATOM 121 CB THR A 8 10.992 -7.528 1.734 1.00 0.00 C ATOM 122 OG1 THR A 8 10.913 -7.497 3.164 1.00 0.00 O ATOM 123 CG2 THR A 8 12.438 -7.344 1.295 1.00 0.00 C ATOM 0 H THR A 8 11.117 -6.767 -0.668 1.00 0.00 H new ATOM 0 HA THR A 8 9.056 -6.777 1.234 1.00 0.00 H new ATOM 0 HB THR A 8 10.643 -8.495 1.372 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.490 -8.195 3.539 1.00 0.00 H new ATOM 0 HG21 THR A 8 13.054 -8.128 1.736 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.499 -7.403 0.208 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.798 -6.370 1.626 1.00 0.00 H new ATOM 131 N ILE A 9 9.180 -4.390 1.967 1.00 0.00 N ATOM 132 CA ILE A 9 9.181 -3.093 2.605 1.00 0.00 C ATOM 133 C ILE A 9 7.793 -2.742 3.126 1.00 0.00 C ATOM 134 O ILE A 9 7.648 -2.130 4.186 1.00 0.00 O ATOM 135 CB ILE A 9 9.650 -2.044 1.582 1.00 0.00 C ATOM 136 CG1 ILE A 9 11.161 -1.832 1.685 1.00 0.00 C ATOM 137 CG2 ILE A 9 8.898 -0.728 1.732 1.00 0.00 C ATOM 138 CD1 ILE A 9 11.609 -1.223 2.998 1.00 0.00 C ATOM 0 H ILE A 9 8.272 -4.672 1.597 1.00 0.00 H new ATOM 0 HA ILE A 9 9.859 -3.110 3.459 1.00 0.00 H new ATOM 0 HB ILE A 9 9.423 -2.428 0.587 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.662 -2.791 1.551 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.484 -1.187 0.868 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.260 -0.016 0.991 1.00 0.00 H new ATOM 0 HG22 ILE A 9 7.832 -0.899 1.581 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.063 -0.327 2.732 1.00 0.00 H new ATOM 0 HD11 ILE A 9 12.693 -1.105 2.993 1.00 0.00 H new ATOM 0 HD12 ILE A 9 11.138 -0.248 3.127 1.00 0.00 H new ATOM 0 HD13 ILE A 9 11.319 -1.877 3.820 1.00 0.00 H new ATOM 150 N LEU A 10 6.784 -3.138 2.365 1.00 0.00 N ATOM 151 CA LEU A 10 5.396 -2.886 2.717 1.00 0.00 C ATOM 152 C LEU A 10 5.125 -1.402 2.778 1.00 0.00 C ATOM 153 O LEU A 10 5.472 -0.739 3.757 1.00 0.00 O ATOM 154 CB LEU A 10 5.072 -3.507 4.064 1.00 0.00 C ATOM 155 CG LEU A 10 3.835 -4.411 4.098 1.00 0.00 C ATOM 156 CD1 LEU A 10 2.577 -3.606 3.810 1.00 0.00 C ATOM 157 CD2 LEU A 10 3.977 -5.553 3.103 1.00 0.00 C ATOM 0 H LEU A 10 6.905 -3.643 1.487 1.00 0.00 H new ATOM 0 HA LEU A 10 4.766 -3.335 1.949 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.934 -4.089 4.392 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.934 -2.705 4.789 1.00 0.00 H new ATOM 0 HG LEU A 10 3.750 -4.837 5.098 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.709 -4.265 3.838 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.465 -2.825 4.562 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.655 -3.150 2.823 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.088 -6.183 3.143 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.090 -5.148 2.097 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.855 -6.148 3.355 1.00 0.00 H new ATOM 169 N GLY A 11 4.510 -0.874 1.737 1.00 0.00 N ATOM 170 CA GLY A 11 4.220 0.530 1.733 1.00 0.00 C ATOM 171 C GLY A 11 2.748 0.815 1.943 1.00 0.00 C ATOM 172 O GLY A 11 2.261 1.895 1.608 1.00 0.00 O ATOM 0 H GLY A 11 4.212 -1.387 0.908 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.798 1.020 2.517 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.539 0.962 0.784 1.00 0.00 H new ATOM 176 N ARG A 12 2.040 -0.165 2.500 1.00 0.00 N ATOM 177 CA ARG A 12 0.611 -0.034 2.763 1.00 0.00 C ATOM 178 C ARG A 12 -0.157 0.266 1.479 1.00 0.00 C ATOM 179 O ARG A 12 -1.269 0.793 1.517 1.00 0.00 O ATOM 180 CB ARG A 12 0.351 1.068 3.796 1.00 0.00 C ATOM 181 CG ARG A 12 0.829 0.724 5.199 1.00 0.00 C ATOM 182 CD ARG A 12 2.346 0.774 5.307 1.00 0.00 C ATOM 183 NE ARG A 12 2.809 0.473 6.659 1.00 0.00 N ATOM 184 CZ ARG A 12 4.088 0.487 7.020 1.00 0.00 C ATOM 185 NH1 ARG A 12 5.029 0.785 6.133 1.00 0.00 N ATOM 186 NH2 ARG A 12 4.430 0.203 8.270 1.00 0.00 N ATOM 0 H ARG A 12 2.436 -1.063 2.779 1.00 0.00 H new ATOM 0 HA ARG A 12 0.258 -0.984 3.163 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.845 1.983 3.469 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.718 1.277 3.828 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.391 1.421 5.913 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.478 -0.272 5.469 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.783 0.061 4.607 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.698 1.764 5.015 1.00 0.00 H new ATOM 0 HE ARG A 12 2.112 0.239 7.366 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.772 1.004 5.171 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.010 0.795 6.414 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.711 -0.027 8.956 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.412 0.214 8.545 1.00 0.00 H new