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+ -125:sc= 0.108 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS :FLIP no HD1:sc= -1.51 F(o=-4!,f=-1.5) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.258 2.482 -4.664 1.00 0.00 N ATOM 2 CA GLY A 1 -7.144 1.491 -4.697 1.00 0.00 C ATOM 3 C GLY A 1 -6.744 1.124 -3.267 1.00 0.00 C ATOM 4 O GLY A 1 -7.381 1.521 -2.312 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.058 2.123 -5.223 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.562 2.630 -3.680 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.932 3.384 -5.065 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.454 0.598 -5.240 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.289 1.907 -5.230 1.00 0.00 H new ATOM 10 N ASN A 2 -5.684 0.380 -3.111 1.00 0.00 N ATOM 11 CA ASN A 2 -5.232 0.003 -1.752 1.00 0.00 C ATOM 12 C ASN A 2 -3.980 0.786 -1.397 1.00 0.00 C ATOM 13 O ASN A 2 -2.873 0.291 -1.477 1.00 0.00 O ATOM 14 CB ASN A 2 -4.930 -1.496 -1.795 1.00 0.00 C ATOM 15 CG ASN A 2 -6.212 -2.281 -1.522 1.00 0.00 C ATOM 16 OD1 ASN A 2 -6.945 -2.609 -2.434 1.00 0.00 O ATOM 17 ND2 ASN A 2 -6.511 -2.597 -0.293 1.00 0.00 N ATOM 0 H ASN A 2 -5.112 0.017 -3.874 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.989 0.225 -1.000 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.524 -1.768 -2.769 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.172 -1.747 -1.053 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.363 -3.121 -0.094 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.893 -2.320 0.470 1.00 0.00 H new ATOM 24 N LEU A 3 -4.157 1.986 -0.941 1.00 0.00 N ATOM 25 CA LEU A 3 -2.979 2.796 -0.503 1.00 0.00 C ATOM 26 C LEU A 3 -2.215 1.888 0.438 1.00 0.00 C ATOM 27 O LEU A 3 -1.005 1.906 0.546 1.00 0.00 O ATOM 28 CB LEU A 3 -3.558 4.005 0.235 1.00 0.00 C ATOM 29 CG LEU A 3 -3.839 5.127 -0.767 1.00 0.00 C ATOM 30 CD1 LEU A 3 -4.405 6.341 -0.028 1.00 0.00 C ATOM 31 CD2 LEU A 3 -2.538 5.521 -1.469 1.00 0.00 C ATOM 0 H LEU A 3 -5.062 2.448 -0.849 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.326 3.143 -1.304 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.477 3.724 0.750 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.858 4.349 0.996 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.562 4.781 -1.506 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.605 7.140 -0.741 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.331 6.062 0.474 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.682 6.687 0.711 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.737 6.320 -2.183 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.816 5.867 -0.729 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.133 4.657 -1.996 1.00 0.00 H new ATOM 43 N TRP A 4 -2.973 1.035 1.055 1.00 0.00 N ATOM 44 CA TRP A 4 -2.447 0.002 1.950 1.00 0.00 C ATOM 45 C TRP A 4 -1.093 -0.476 1.470 1.00 0.00 C ATOM 46 O TRP A 4 -0.070 -0.307 2.103 1.00 0.00 O ATOM 47 CB TRP A 4 -3.446 -1.110 1.689 1.00 0.00 C ATOM 48 CG TRP A 4 -4.258 -1.361 2.866 1.00 0.00 C ATOM 49 CD1 TRP A 4 -4.002 -2.230 3.835 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.484 -0.733 3.161 1.00 0.00 C ATOM 51 NE1 TRP A 4 -5.034 -2.156 4.763 1.00 0.00 N ATOM 52 CE2 TRP A 4 -5.986 -1.225 4.372 1.00 0.00 C ATOM 53 CE3 TRP A 4 -6.177 0.226 2.464 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -7.192 -0.754 4.893 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -7.394 0.719 2.962 1.00 0.00 C ATOM 56 CH2 TRP A 4 -7.904 0.228 4.181 1.00 0.00 C ATOM 0 H TRP A 4 -3.989 1.021 0.963 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.331 0.325 2.985 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.087 -0.839 0.850 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.918 -2.020 1.405 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.142 -2.881 3.893 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.085 -2.711 5.617 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.785 0.602 1.530 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.573 -1.138 5.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -7.938 1.473 2.412 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -8.839 0.605 4.567 1.00 0.00 H new ATOM 67 N ALA A 5 -1.127 -1.106 0.341 1.00 0.00 N ATOM 68 CA ALA A 5 0.086 -1.670 -0.271 1.00 0.00 C ATOM 69 C ALA A 5 1.036 -0.562 -0.730 1.00 0.00 C ATOM 70 O ALA A 5 2.210 -0.789 -0.946 1.00 0.00 O ATOM 71 CB ALA A 5 -0.481 -2.439 -1.454 1.00 0.00 C ATOM 0 H ALA A 5 -1.979 -1.257 -0.200 1.00 0.00 H new ATOM 0 HA ALA A 5 0.676 -2.286 0.407 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.332 -2.914 -2.003 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.171 -3.202 -1.095 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.011 -1.752 -2.114 1.00 0.00 H new ATOM 77 N THR A 6 0.544 0.635 -0.872 1.00 0.00 N ATOM 78 CA THR A 6 1.423 1.752 -1.301 1.00 0.00 C ATOM 79 C THR A 6 2.185 2.286 -0.091 1.00 0.00 C ATOM 80 O THR A 6 3.052 3.129 -0.208 1.00 0.00 O ATOM 81 CB THR A 6 0.466 2.809 -1.845 1.00 0.00 C ATOM 82 OG1 THR A 6 0.024 2.427 -3.139 1.00 0.00 O ATOM 83 CG2 THR A 6 1.180 4.158 -1.923 1.00 0.00 C ATOM 0 H THR A 6 -0.431 0.887 -0.709 1.00 0.00 H new ATOM 0 HA THR A 6 2.162 1.454 -2.045 1.00 0.00 H new ATOM 0 HB THR A 6 -0.393 2.896 -1.180 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.592 3.105 -3.488 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.494 4.911 -2.312 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.514 4.451 -0.928 1.00 0.00 H new ATOM 0 HG23 THR A 6 2.042 4.076 -2.585 1.00 0.00 H new ATOM 91 N GLY A 7 1.866 1.793 1.075 1.00 0.00 N ATOM 92 CA GLY A 7 2.568 2.260 2.297 1.00 0.00 C ATOM 93 C GLY A 7 3.235 1.068 2.980 1.00 0.00 C ATOM 94 O GLY A 7 4.014 1.221 3.900 1.00 0.00 O ATOM 0 H GLY A 7 1.148 1.086 1.231 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.315 3.010 2.037 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.862 2.736 2.977 1.00 0.00 H new ATOM 98 N HIS A 8 2.936 -0.122 2.533 1.00 0.00 N ATOM 99 CA HIS A 8 3.553 -1.329 3.155 1.00 0.00 C ATOM 100 C HIS A 8 4.905 -1.627 2.500 1.00 0.00 C ATOM 101 O HIS A 8 5.768 -2.248 3.090 1.00 0.00 O ATOM 102 CB HIS A 8 2.564 -2.463 2.883 1.00 0.00 C ATOM 103 CG HIS A 8 3.227 -3.784 3.163 1.00 0.00 C ATOM 104 ND1 HIS A 8 4.299 -4.414 2.583 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 2.784 -4.635 4.164 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 4.522 -5.636 3.210 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 3.581 -5.719 4.155 1.00 0.00 N flip ATOM 0 H HIS A 8 2.292 -0.310 1.765 1.00 0.00 H new ATOM 0 HA HIS A 8 3.738 -1.197 4.221 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.680 -2.347 3.510 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.227 -2.425 1.847 1.00 0.00 H new ATOM 0 HD2 HIS A 8 1.951 -4.460 4.829 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.290 -6.361 2.982 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.479 -6.509 4.793 1.00 0.00 H new ATOM 115 N PHE A 9 5.097 -1.190 1.287 1.00 0.00 N ATOM 116 CA PHE A 9 6.394 -1.448 0.596 1.00 0.00 C ATOM 117 C PHE A 9 7.334 -0.255 0.775 1.00 0.00 C ATOM 118 O PHE A 9 8.535 -0.407 0.879 1.00 0.00 O ATOM 119 CB PHE A 9 6.028 -1.627 -0.877 1.00 0.00 C ATOM 120 CG PHE A 9 5.542 -3.038 -1.109 1.00 0.00 C ATOM 121 CD1 PHE A 9 4.274 -3.423 -0.660 1.00 0.00 C ATOM 122 CD2 PHE A 9 6.361 -3.960 -1.771 1.00 0.00 C ATOM 123 CE1 PHE A 9 3.822 -4.730 -0.874 1.00 0.00 C ATOM 124 CE2 PHE A 9 5.909 -5.268 -1.986 1.00 0.00 C ATOM 125 CZ PHE A 9 4.641 -5.653 -1.536 1.00 0.00 C ATOM 0 H PHE A 9 4.413 -0.665 0.743 1.00 0.00 H new ATOM 0 HA PHE A 9 6.910 -2.321 0.997 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.254 -0.914 -1.159 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.895 -1.422 -1.505 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.644 -2.711 -0.148 1.00 0.00 H new ATOM 0 HD2 PHE A 9 7.341 -3.663 -2.116 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.843 -5.027 -0.529 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.539 -5.980 -2.499 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.294 -6.663 -1.699 1.00 0.00 H new ATOM 135 N MET A 10 6.794 0.930 0.823 1.00 0.00 N ATOM 136 CA MET A 10 7.647 2.135 1.007 1.00 0.00 C ATOM 137 C MET A 10 7.467 2.656 2.427 1.00 0.00 C ATOM 138 O MET A 10 8.316 3.348 2.954 1.00 0.00 O ATOM 139 CB MET A 10 7.133 3.150 -0.014 1.00 0.00 C ATOM 140 CG MET A 10 8.255 3.503 -0.992 1.00 0.00 C ATOM 141 SD MET A 10 7.745 3.072 -2.675 1.00 0.00 S ATOM 142 CE MET A 10 9.286 2.272 -3.182 1.00 0.00 C ATOM 0 H MET A 10 5.794 1.116 0.742 1.00 0.00 H new ATOM 0 HA MET A 10 8.708 1.933 0.862 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.281 2.738 -0.555 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.784 4.048 0.495 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.484 4.567 -0.931 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.165 2.965 -0.727 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.193 1.922 -4.210 1.00 0.00 H new ATOM 0 HE2 MET A 10 10.106 2.987 -3.114 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.488 1.424 -2.527 1.00 0.00 H new HETATM 152 N NH2 A 11 6.377 2.346 3.071 1.00 0.00 N TER 155 NH2 A 11