USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=2 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= -0.179 K(o=-0.18,f=-2.6!) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -11.1! C(o=-11!,f=-7.7!) USER MOD Single : A 10 MET CE :methyl -122:sc= -1.9 (180deg=-5.76!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.930 3.333 2.703 1.00 0.00 N ATOM 2 CA GLY A 1 8.818 3.802 1.827 1.00 0.00 C ATOM 3 C GLY A 1 7.850 2.647 1.565 1.00 0.00 C ATOM 4 O GLY A 1 8.242 1.583 1.129 1.00 0.00 O ATOM 0 H1 GLY A 1 10.587 4.119 2.880 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.541 2.996 3.607 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.438 2.556 2.233 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.292 4.630 2.302 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.217 4.176 0.884 1.00 0.00 H new ATOM 10 N ASN A 2 6.587 2.849 1.823 1.00 0.00 N ATOM 11 CA ASN A 2 5.594 1.761 1.581 1.00 0.00 C ATOM 12 C ASN A 2 4.690 2.116 0.402 1.00 0.00 C ATOM 13 O ASN A 2 3.866 3.005 0.478 1.00 0.00 O ATOM 14 CB ASN A 2 4.774 1.653 2.867 1.00 0.00 C ATOM 15 CG ASN A 2 4.447 3.050 3.399 1.00 0.00 C ATOM 16 OD1 ASN A 2 5.299 3.718 3.949 1.00 0.00 O ATOM 17 ND2 ASN A 2 3.239 3.522 3.257 1.00 0.00 N ATOM 0 H ASN A 2 6.199 3.718 2.190 1.00 0.00 H new ATOM 0 HA ASN A 2 6.084 0.819 1.336 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.853 1.103 2.675 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.331 1.091 3.617 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.010 4.452 3.608 1.00 0.00 H new ATOM 0 HD22 ASN A 2 2.523 2.961 2.795 1.00 0.00 H new ATOM 24 N LEU A 3 4.837 1.416 -0.684 1.00 0.00 N ATOM 25 CA LEU A 3 3.988 1.688 -1.881 1.00 0.00 C ATOM 26 C LEU A 3 3.012 0.536 -2.044 1.00 0.00 C ATOM 27 O LEU A 3 1.949 0.670 -2.617 1.00 0.00 O ATOM 28 CB LEU A 3 4.951 1.745 -3.073 1.00 0.00 C ATOM 29 CG LEU A 3 6.323 2.222 -2.603 1.00 0.00 C ATOM 30 CD1 LEU A 3 7.279 2.303 -3.794 1.00 0.00 C ATOM 31 CD2 LEU A 3 6.176 3.605 -1.963 1.00 0.00 C ATOM 0 H LEU A 3 5.513 0.661 -0.798 1.00 0.00 H new ATOM 0 HA LEU A 3 3.420 2.614 -1.796 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.035 0.760 -3.532 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.562 2.420 -3.835 1.00 0.00 H new ATOM 0 HG LEU A 3 6.726 1.520 -1.874 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.257 2.644 -3.453 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.377 1.318 -4.250 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.886 3.005 -4.529 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.151 3.954 -1.624 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.775 4.304 -2.696 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.497 3.542 -1.112 1.00 0.00 H new ATOM 43 N TRP A 4 3.373 -0.599 -1.522 1.00 0.00 N ATOM 44 CA TRP A 4 2.485 -1.777 -1.610 1.00 0.00 C ATOM 45 C TRP A 4 1.725 -1.924 -0.305 1.00 0.00 C ATOM 46 O TRP A 4 0.789 -2.690 -0.194 1.00 0.00 O ATOM 47 CB TRP A 4 3.430 -2.953 -1.864 1.00 0.00 C ATOM 48 CG TRP A 4 3.868 -3.631 -0.598 1.00 0.00 C ATOM 49 CD1 TRP A 4 4.095 -3.019 0.580 1.00 0.00 C ATOM 50 CD2 TRP A 4 4.147 -5.045 -0.382 1.00 0.00 C ATOM 51 NE1 TRP A 4 4.486 -3.964 1.512 1.00 0.00 N ATOM 52 CE2 TRP A 4 4.535 -5.229 0.965 1.00 0.00 C ATOM 53 CE3 TRP A 4 4.097 -6.175 -1.217 1.00 0.00 C ATOM 54 CZ2 TRP A 4 4.864 -6.489 1.467 1.00 0.00 C ATOM 55 CZ3 TRP A 4 4.428 -7.445 -0.717 1.00 0.00 C ATOM 56 CH2 TRP A 4 4.810 -7.601 0.623 1.00 0.00 C ATOM 0 H TRP A 4 4.255 -0.758 -1.034 1.00 0.00 H new ATOM 0 HA TRP A 4 1.735 -1.705 -2.398 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.934 -3.680 -2.507 1.00 0.00 H new ATOM 0 HB3 TRP A 4 4.308 -2.598 -2.403 1.00 0.00 H new ATOM 0 HD1 TRP A 4 3.989 -1.961 0.767 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.710 -3.751 2.484 1.00 0.00 H new ATOM 0 HE3 TRP A 4 3.802 -6.066 -2.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.158 -6.604 2.500 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.388 -8.306 -1.368 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.062 -8.580 1.002 1.00 0.00 H new ATOM 67 N ALA A 5 2.122 -1.181 0.685 1.00 0.00 N ATOM 68 CA ALA A 5 1.425 -1.266 1.971 1.00 0.00 C ATOM 69 C ALA A 5 0.122 -0.479 1.848 1.00 0.00 C ATOM 70 O ALA A 5 -0.694 -0.447 2.746 1.00 0.00 O ATOM 71 CB ALA A 5 2.362 -0.615 2.988 1.00 0.00 C ATOM 0 H ALA A 5 2.900 -0.522 0.649 1.00 0.00 H new ATOM 0 HA ALA A 5 1.185 -2.286 2.270 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.903 -0.643 3.976 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.307 -1.158 3.011 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.545 0.421 2.703 1.00 0.00 H new ATOM 77 N THR A 6 -0.053 0.175 0.724 1.00 0.00 N ATOM 78 CA THR A 6 -1.280 0.991 0.497 1.00 0.00 C ATOM 79 C THR A 6 -2.026 0.486 -0.740 1.00 0.00 C ATOM 80 O THR A 6 -3.240 0.447 -0.778 1.00 0.00 O ATOM 81 CB THR A 6 -0.739 2.411 0.291 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.663 3.071 1.546 1.00 0.00 O ATOM 83 CG2 THR A 6 -1.647 3.211 -0.648 1.00 0.00 C ATOM 0 H THR A 6 0.610 0.176 -0.051 1.00 0.00 H new ATOM 0 HA THR A 6 -1.995 0.940 1.318 1.00 0.00 H new ATOM 0 HB THR A 6 0.252 2.343 -0.159 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.316 3.978 1.418 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.242 4.215 -0.778 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.699 2.712 -1.616 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.647 3.276 -0.219 1.00 0.00 H new ATOM 91 N GLY A 7 -1.300 0.103 -1.751 1.00 0.00 N ATOM 92 CA GLY A 7 -1.949 -0.398 -2.995 1.00 0.00 C ATOM 93 C GLY A 7 -2.936 -1.510 -2.643 1.00 0.00 C ATOM 94 O GLY A 7 -3.813 -1.843 -3.416 1.00 0.00 O ATOM 0 H GLY A 7 -0.280 0.115 -1.770 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.468 0.417 -3.501 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.194 -0.773 -3.686 1.00 0.00 H new ATOM 98 N HIS A 8 -2.803 -2.087 -1.481 1.00 0.00 N ATOM 99 CA HIS A 8 -3.737 -3.177 -1.081 1.00 0.00 C ATOM 100 C HIS A 8 -5.156 -2.625 -0.943 1.00 0.00 C ATOM 101 O HIS A 8 -6.105 -3.164 -1.479 1.00 0.00 O ATOM 102 CB HIS A 8 -3.186 -3.687 0.258 1.00 0.00 C ATOM 103 CG HIS A 8 -3.765 -2.935 1.414 1.00 0.00 C ATOM 104 ND1 HIS A 8 -4.996 -3.244 1.969 1.00 0.00 N ATOM 105 CD2 HIS A 8 -3.274 -1.899 2.138 1.00 0.00 C ATOM 106 CE1 HIS A 8 -5.198 -2.395 2.993 1.00 0.00 C ATOM 107 NE2 HIS A 8 -4.174 -1.549 3.140 1.00 0.00 N ATOM 0 H HIS A 8 -2.089 -1.851 -0.792 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.798 -3.981 -1.815 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.411 -4.748 0.364 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -2.100 -3.589 0.266 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.324 -1.416 1.963 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -6.078 -2.397 3.619 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -4.074 -0.809 3.835 1.00 0.00 H new ATOM 115 N PHE A 9 -5.297 -1.551 -0.231 1.00 0.00 N ATOM 116 CA PHE A 9 -6.631 -0.935 -0.042 1.00 0.00 C ATOM 117 C PHE A 9 -6.890 0.076 -1.140 1.00 0.00 C ATOM 118 O PHE A 9 -7.991 0.561 -1.311 1.00 0.00 O ATOM 119 CB PHE A 9 -6.504 -0.206 1.276 1.00 0.00 C ATOM 120 CG PHE A 9 -7.640 -0.579 2.200 1.00 0.00 C ATOM 121 CD1 PHE A 9 -8.878 -0.971 1.673 1.00 0.00 C ATOM 122 CD2 PHE A 9 -7.456 -0.530 3.587 1.00 0.00 C ATOM 123 CE1 PHE A 9 -9.928 -1.315 2.532 1.00 0.00 C ATOM 124 CE2 PHE A 9 -8.506 -0.875 4.446 1.00 0.00 C ATOM 125 CZ PHE A 9 -9.742 -1.267 3.919 1.00 0.00 C ATOM 0 H PHE A 9 -4.531 -1.065 0.236 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.440 -1.665 -0.061 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.551 -0.453 1.744 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -6.506 0.870 1.104 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -9.022 -1.008 0.603 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.503 -0.226 3.995 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -10.882 -1.617 2.125 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -8.362 -0.839 5.516 1.00 0.00 H new ATOM 0 HZ PHE A 9 -10.552 -1.532 4.582 1.00 0.00 H new ATOM 135 N MET A 10 -5.884 0.400 -1.888 1.00 0.00 N ATOM 136 CA MET A 10 -6.077 1.375 -2.968 1.00 0.00 C ATOM 137 C MET A 10 -6.176 0.614 -4.261 1.00 0.00 C ATOM 138 O MET A 10 -5.960 1.148 -5.331 1.00 0.00 O ATOM 139 CB MET A 10 -4.845 2.281 -2.941 1.00 0.00 C ATOM 140 CG MET A 10 -5.267 3.708 -2.583 1.00 0.00 C ATOM 141 SD MET A 10 -6.097 3.707 -0.974 1.00 0.00 S ATOM 142 CE MET A 10 -4.793 4.550 -0.045 1.00 0.00 C ATOM 0 H MET A 10 -4.938 0.029 -1.794 1.00 0.00 H new ATOM 0 HA MET A 10 -6.981 1.975 -2.858 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.124 1.910 -2.212 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.351 2.270 -3.913 1.00 0.00 H new ATOM 0 HG2 MET A 10 -4.394 4.360 -2.553 1.00 0.00 H new ATOM 0 HG3 MET A 10 -5.935 4.104 -3.348 1.00 0.00 H new ATOM 0 HE1 MET A 10 -4.468 3.918 0.781 1.00 0.00 H new ATOM 0 HE2 MET A 10 -3.948 4.749 -0.704 1.00 0.00 H new ATOM 0 HE3 MET A 10 -5.177 5.492 0.348 1.00 0.00 H new HETATM 152 N NH2 A 11 -6.491 -0.636 -4.190 1.00 0.00 N TER 155 NH2 A 11