USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 74 hydrogens (2 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot -160:sc= -1.66! USER MOD Single : A 8 HIS :FLIP no HD1:sc= -0.163 F(o=-0.92,f=-0.16) USER MOD Single : A 10 MET CE :methyl 156:sc= -0.0489 (180deg=-1.09) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.331 0.449 -5.629 1.00 0.00 N ATOM 2 CA GLY A 1 -7.674 -0.807 -4.904 1.00 0.00 C ATOM 3 C GLY A 1 -7.225 -0.696 -3.446 1.00 0.00 C ATOM 4 O GLY A 1 -7.871 -0.064 -2.633 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.637 0.372 -6.620 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.814 1.253 -5.179 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.303 0.600 -5.595 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.748 -0.985 -4.952 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.189 -1.658 -5.381 1.00 0.00 H new ATOM 10 N ASN A 2 -6.112 -1.291 -3.110 1.00 0.00 N ATOM 11 CA ASN A 2 -5.613 -1.206 -1.719 1.00 0.00 C ATOM 12 C ASN A 2 -4.413 -0.277 -1.665 1.00 0.00 C ATOM 13 O ASN A 2 -3.275 -0.705 -1.631 1.00 0.00 O ATOM 14 CB ASN A 2 -5.209 -2.625 -1.316 1.00 0.00 C ATOM 15 CG ASN A 2 -6.429 -3.364 -0.770 1.00 0.00 C ATOM 16 OD1 ASN A 2 -7.151 -4.003 -1.508 1.00 0.00 O ATOM 17 ND2 ASN A 2 -6.687 -3.303 0.508 1.00 0.00 N ATOM 0 H ASN A 2 -5.528 -1.834 -3.747 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.371 -0.811 -1.042 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.802 -3.157 -2.176 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.423 -2.591 -0.562 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.497 -3.793 0.889 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -6.079 -2.766 1.126 1.00 0.00 H new ATOM 24 N LEU A 3 -4.664 0.991 -1.593 1.00 0.00 N ATOM 25 CA LEU A 3 -3.539 1.968 -1.465 1.00 0.00 C ATOM 26 C LEU A 3 -2.702 1.445 -0.316 1.00 0.00 C ATOM 27 O LEU A 3 -1.495 1.574 -0.259 1.00 0.00 O ATOM 28 CB LEU A 3 -4.187 3.309 -1.119 1.00 0.00 C ATOM 29 CG LEU A 3 -4.387 4.125 -2.398 1.00 0.00 C ATOM 30 CD1 LEU A 3 -5.863 4.502 -2.538 1.00 0.00 C ATOM 31 CD2 LEU A 3 -3.541 5.398 -2.326 1.00 0.00 C ATOM 0 H LEU A 3 -5.597 1.403 -1.616 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.922 2.088 -2.355 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.145 3.145 -0.626 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.558 3.859 -0.419 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.081 3.532 -3.259 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.005 5.083 -3.449 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.467 3.596 -2.588 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.170 5.096 -1.677 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.682 5.981 -3.236 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.848 5.991 -1.464 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.489 5.131 -2.226 1.00 0.00 H new ATOM 43 N TRP A 4 -3.392 0.780 0.558 1.00 0.00 N ATOM 44 CA TRP A 4 -2.788 0.110 1.713 1.00 0.00 C ATOM 45 C TRP A 4 -1.406 -0.407 1.365 1.00 0.00 C ATOM 46 O TRP A 4 -0.389 0.068 1.829 1.00 0.00 O ATOM 47 CB TRP A 4 -3.718 -1.083 1.839 1.00 0.00 C ATOM 48 CG TRP A 4 -4.533 -0.974 3.033 1.00 0.00 C ATOM 49 CD1 TRP A 4 -4.266 -1.494 4.225 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.777 -0.314 3.118 1.00 0.00 C ATOM 51 NE1 TRP A 4 -5.306 -1.160 5.083 1.00 0.00 N ATOM 52 CE2 TRP A 4 -6.276 -0.418 4.422 1.00 0.00 C ATOM 53 CE3 TRP A 4 -6.487 0.365 2.157 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -7.496 0.162 4.771 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -7.719 0.959 2.478 1.00 0.00 C ATOM 56 CH2 TRP A 4 -8.225 0.858 3.790 1.00 0.00 C ATOM 0 H TRP A 4 -4.405 0.674 0.506 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.681 0.742 2.595 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.359 -1.145 0.960 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.135 -2.003 1.874 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.393 -2.075 4.483 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.351 -1.424 6.067 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -6.097 0.442 1.153 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.875 0.078 5.779 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.277 1.491 1.722 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -9.171 1.314 4.041 1.00 0.00 H new ATOM 67 N ALA A 5 -1.402 -1.406 0.542 1.00 0.00 N ATOM 68 CA ALA A 5 -0.152 -2.046 0.104 1.00 0.00 C ATOM 69 C ALA A 5 0.886 -0.999 -0.307 1.00 0.00 C ATOM 70 O ALA A 5 2.074 -1.253 -0.300 1.00 0.00 O ATOM 71 CB ALA A 5 -0.611 -2.871 -1.088 1.00 0.00 C ATOM 0 H ALA A 5 -2.246 -1.817 0.143 1.00 0.00 H new ATOM 0 HA ALA A 5 0.334 -2.638 0.879 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.240 -3.404 -1.511 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.365 -3.589 -0.765 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.038 -2.212 -1.844 1.00 0.00 H new ATOM 77 N THR A 6 0.451 0.180 -0.651 1.00 0.00 N ATOM 78 CA THR A 6 1.410 1.240 -1.045 1.00 0.00 C ATOM 79 C THR A 6 2.106 1.775 0.201 1.00 0.00 C ATOM 80 O THR A 6 3.059 2.525 0.125 1.00 0.00 O ATOM 81 CB THR A 6 0.547 2.325 -1.680 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.531 1.721 -2.381 1.00 0.00 O ATOM 83 CG2 THR A 6 1.393 3.146 -2.647 1.00 0.00 C ATOM 0 H THR A 6 -0.531 0.453 -0.675 1.00 0.00 H new ATOM 0 HA THR A 6 2.183 0.885 -1.727 1.00 0.00 H new ATOM 0 HB THR A 6 0.151 2.979 -0.903 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.892 2.355 -3.035 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.777 3.922 -3.101 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.218 3.609 -2.106 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.790 2.495 -3.426 1.00 0.00 H new ATOM 91 N GLY A 7 1.633 1.390 1.354 1.00 0.00 N ATOM 92 CA GLY A 7 2.260 1.870 2.610 1.00 0.00 C ATOM 93 C GLY A 7 3.086 0.741 3.228 1.00 0.00 C ATOM 94 O GLY A 7 3.802 0.936 4.190 1.00 0.00 O ATOM 0 H GLY A 7 0.838 0.763 1.477 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.896 2.731 2.406 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.492 2.199 3.310 1.00 0.00 H new ATOM 98 N HIS A 8 2.987 -0.439 2.683 1.00 0.00 N ATOM 99 CA HIS A 8 3.764 -1.585 3.238 1.00 0.00 C ATOM 100 C HIS A 8 5.131 -1.677 2.555 1.00 0.00 C ATOM 101 O HIS A 8 6.097 -2.134 3.135 1.00 0.00 O ATOM 102 CB HIS A 8 2.920 -2.822 2.928 1.00 0.00 C ATOM 103 CG HIS A 8 3.757 -4.060 3.098 1.00 0.00 C ATOM 104 ND1 HIS A 8 4.665 -4.674 2.272 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 3.712 -4.831 4.249 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 5.176 -5.807 2.896 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 4.569 -5.855 4.085 1.00 0.00 N flip ATOM 0 H HIS A 8 2.402 -0.661 1.877 1.00 0.00 H new ATOM 0 HA HIS A 8 3.952 -1.480 4.306 1.00 0.00 H new ATOM 0 HB2 HIS A 8 2.056 -2.861 3.592 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.537 -2.767 1.909 1.00 0.00 H new ATOM 0 HD2 HIS A 8 3.100 -4.644 5.119 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.906 -6.499 2.504 1.00 0.00 H new ATOM 0 HE2 HIS A 8 4.735 -6.580 4.783 1.00 0.00 H new ATOM 115 N PHE A 9 5.220 -1.250 1.326 1.00 0.00 N ATOM 116 CA PHE A 9 6.524 -1.314 0.606 1.00 0.00 C ATOM 117 C PHE A 9 7.422 -0.151 1.032 1.00 0.00 C ATOM 118 O PHE A 9 8.626 -0.279 1.114 1.00 0.00 O ATOM 119 CB PHE A 9 6.164 -1.199 -0.876 1.00 0.00 C ATOM 120 CG PHE A 9 5.727 -2.548 -1.393 1.00 0.00 C ATOM 121 CD1 PHE A 9 6.597 -3.642 -1.318 1.00 0.00 C ATOM 122 CD2 PHE A 9 4.452 -2.705 -1.948 1.00 0.00 C ATOM 123 CE1 PHE A 9 6.192 -4.893 -1.799 1.00 0.00 C ATOM 124 CE2 PHE A 9 4.046 -3.956 -2.429 1.00 0.00 C ATOM 125 CZ PHE A 9 4.916 -5.050 -2.354 1.00 0.00 C ATOM 0 H PHE A 9 4.446 -0.859 0.788 1.00 0.00 H new ATOM 0 HA PHE A 9 7.071 -2.232 0.823 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.366 -0.469 -1.012 1.00 0.00 H new ATOM 0 HB3 PHE A 9 7.023 -0.841 -1.443 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.581 -3.521 -0.889 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.781 -1.861 -2.005 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.864 -5.737 -1.742 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.062 -4.077 -2.858 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.603 -6.015 -2.724 1.00 0.00 H new ATOM 135 N MET A 10 6.841 0.981 1.313 1.00 0.00 N ATOM 136 CA MET A 10 7.648 2.150 1.746 1.00 0.00 C ATOM 137 C MET A 10 7.448 2.366 3.241 1.00 0.00 C ATOM 138 O MET A 10 8.269 2.969 3.904 1.00 0.00 O ATOM 139 CB MET A 10 7.095 3.331 0.949 1.00 0.00 C ATOM 140 CG MET A 10 5.569 3.357 1.055 1.00 0.00 C ATOM 141 SD MET A 10 4.968 5.029 0.714 1.00 0.00 S ATOM 142 CE MET A 10 5.831 5.264 -0.859 1.00 0.00 C ATOM 0 H MET A 10 5.836 1.146 1.260 1.00 0.00 H new ATOM 0 HA MET A 10 8.716 2.019 1.573 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.511 4.264 1.328 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.395 3.249 -0.096 1.00 0.00 H new ATOM 0 HG2 MET A 10 5.133 2.651 0.348 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.258 3.044 2.051 1.00 0.00 H new ATOM 0 HE1 MET A 10 5.306 6.011 -1.454 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.849 5.603 -0.668 1.00 0.00 H new ATOM 0 HE3 MET A 10 5.859 4.320 -1.403 1.00 0.00 H new HETATM 152 N NH2 A 11 6.372 1.890 3.800 1.00 0.00 N TER 155 NH2 A 11