USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 72 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -1.27 K(o=-1.3,f=-0.6) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.973 10.682 -1.896 1.00 0.00 N ATOM 2 CA GLY A 1 2.320 10.014 -0.656 1.00 0.00 C ATOM 3 C GLY A 1 1.551 8.723 -0.457 1.00 0.00 C ATOM 4 O GLY A 1 0.842 8.563 0.537 1.00 0.00 O ATOM 0 H1 GLY A 1 2.526 11.559 -1.985 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.186 10.056 -2.699 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.959 10.911 -1.895 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.389 9.801 -0.649 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.122 10.683 0.181 1.00 0.00 H new ATOM 10 N ASN A 2 1.689 7.801 -1.404 1.00 0.00 N ATOM 11 CA ASN A 2 0.999 6.519 -1.329 1.00 0.00 C ATOM 12 C ASN A 2 1.919 5.439 -0.768 1.00 0.00 C ATOM 13 O ASN A 2 2.790 4.923 -1.470 1.00 0.00 O ATOM 14 CB ASN A 2 0.493 6.107 -2.712 1.00 0.00 C ATOM 15 CG ASN A 2 -0.702 5.177 -2.638 1.00 0.00 C ATOM 16 OD1 ASN A 2 -1.662 5.438 -1.913 1.00 0.00 O ATOM 17 ND2 ASN A 2 -0.649 4.084 -3.390 1.00 0.00 N ATOM 0 H ASN A 2 2.273 7.918 -2.232 1.00 0.00 H new ATOM 0 HA ASN A 2 0.148 6.631 -0.657 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.221 6.999 -3.277 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.298 5.616 -3.259 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -1.424 3.421 -3.381 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.167 3.907 -3.976 1.00 0.00 H new ATOM 24 N HIS A 3 1.718 5.098 0.501 1.00 0.00 N ATOM 25 CA HIS A 3 2.529 4.079 1.157 1.00 0.00 C ATOM 26 C HIS A 3 1.647 2.991 1.762 1.00 0.00 C ATOM 27 O HIS A 3 1.933 1.801 1.629 1.00 0.00 O ATOM 28 CB HIS A 3 3.402 4.707 2.243 1.00 0.00 C ATOM 29 CG HIS A 3 4.705 5.254 1.731 1.00 0.00 C ATOM 30 ND1 HIS A 3 4.903 6.604 1.495 1.00 0.00 N ATOM 31 CD2 HIS A 3 5.862 4.605 1.417 1.00 0.00 C ATOM 32 CE1 HIS A 3 6.145 6.744 1.054 1.00 0.00 C ATOM 33 NE2 HIS A 3 6.762 5.564 0.991 1.00 0.00 N ATOM 0 H HIS A 3 1.000 5.513 1.095 1.00 0.00 H new ATOM 0 HA HIS A 3 3.174 3.625 0.404 1.00 0.00 H new ATOM 0 HB2 HIS A 3 2.845 5.511 2.725 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.608 3.959 3.009 1.00 0.00 H new ATOM 0 HD2 HIS A 3 6.042 3.542 1.488 1.00 0.00 H new ATOM 0 HE1 HIS A 3 6.596 7.687 0.782 1.00 0.00 H new ATOM 0 HE2 HIS A 3 7.721 5.399 0.685 1.00 0.00 H new ATOM 41 N TRP A 4 0.576 3.407 2.428 1.00 0.00 N ATOM 42 CA TRP A 4 -0.347 2.467 3.054 1.00 0.00 C ATOM 43 C TRP A 4 -0.864 1.453 2.039 1.00 0.00 C ATOM 44 O TRP A 4 -0.927 0.257 2.322 1.00 0.00 O ATOM 45 CB TRP A 4 -1.520 3.217 3.687 1.00 0.00 C ATOM 46 CG TRP A 4 -2.152 2.478 4.827 1.00 0.00 C ATOM 47 CD1 TRP A 4 -2.004 2.744 6.159 1.00 0.00 C ATOM 48 CD2 TRP A 4 -3.031 1.352 4.736 1.00 0.00 C ATOM 49 NE1 TRP A 4 -2.739 1.851 6.901 1.00 0.00 N ATOM 50 CE2 TRP A 4 -3.378 0.986 6.051 1.00 0.00 C ATOM 51 CE3 TRP A 4 -3.559 0.617 3.671 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -4.228 -0.081 6.327 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -4.403 -0.443 3.948 1.00 0.00 C ATOM 54 CH2 TRP A 4 -4.731 -0.783 5.267 1.00 0.00 C ATOM 0 H TRP A 4 0.325 4.388 2.549 1.00 0.00 H new ATOM 0 HA TRP A 4 0.194 1.930 3.833 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.173 4.188 4.041 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.275 3.407 2.924 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.398 3.539 6.568 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.799 1.834 7.919 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.313 0.872 2.651 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.481 -0.345 7.343 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.817 -1.019 3.133 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.394 -1.616 5.450 1.00 0.00 H new ATOM 65 N ALA A 5 -1.233 1.940 0.859 1.00 0.00 N ATOM 66 CA ALA A 5 -1.742 1.074 -0.198 1.00 0.00 C ATOM 67 C ALA A 5 -0.747 -0.033 -0.529 1.00 0.00 C ATOM 68 O ALA A 5 -1.125 -1.191 -0.701 1.00 0.00 O ATOM 69 CB ALA A 5 -2.059 1.891 -1.442 1.00 0.00 C ATOM 0 H ALA A 5 -1.189 2.928 0.611 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.659 0.606 0.160 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.438 1.232 -2.223 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.813 2.641 -1.202 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.153 2.386 -1.793 1.00 0.00 H new ATOM 75 N VAL A 6 0.529 0.332 -0.617 1.00 0.00 N ATOM 76 CA VAL A 6 1.581 -0.632 -0.926 1.00 0.00 C ATOM 77 C VAL A 6 1.603 -1.763 0.092 1.00 0.00 C ATOM 78 O VAL A 6 1.933 -2.903 -0.239 1.00 0.00 O ATOM 79 CB VAL A 6 2.964 0.042 -0.964 1.00 0.00 C ATOM 80 CG1 VAL A 6 4.045 -0.977 -1.290 1.00 0.00 C ATOM 81 CG2 VAL A 6 2.975 1.183 -1.970 1.00 0.00 C ATOM 0 H VAL A 6 0.859 1.287 -0.479 1.00 0.00 H new ATOM 0 HA VAL A 6 1.359 -1.041 -1.912 1.00 0.00 H new ATOM 0 HB VAL A 6 3.173 0.457 0.022 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.016 -0.483 -1.313 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.052 -1.756 -0.528 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.842 -1.424 -2.263 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.961 1.647 -1.983 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.744 0.796 -2.962 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.228 1.925 -1.687 1.00 0.00 H new ATOM 91 N GLY A 7 1.253 -1.445 1.334 1.00 0.00 N ATOM 92 CA GLY A 7 1.242 -2.446 2.383 1.00 0.00 C ATOM 93 C GLY A 7 0.278 -3.579 2.092 1.00 0.00 C ATOM 94 O GLY A 7 0.483 -4.709 2.538 1.00 0.00 O ATOM 0 H GLY A 7 0.976 -0.510 1.632 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.247 -2.850 2.506 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.970 -1.975 3.328 1.00 0.00 H new ATOM 98 N HIS A 8 -0.778 -3.278 1.343 1.00 0.00 N ATOM 99 CA HIS A 8 -1.778 -4.281 0.994 1.00 0.00 C ATOM 100 C HIS A 8 -1.496 -4.873 -0.384 1.00 0.00 C ATOM 101 O HIS A 8 -1.828 -6.028 -0.655 1.00 0.00 O ATOM 102 CB HIS A 8 -3.179 -3.666 1.022 1.00 0.00 C ATOM 103 CG HIS A 8 -4.265 -4.661 1.320 1.00 0.00 C ATOM 104 ND1 HIS A 8 -4.785 -5.507 0.354 1.00 0.00 N ATOM 105 CD2 HIS A 8 -4.912 -4.922 2.491 1.00 0.00 C ATOM 106 CE1 HIS A 8 -5.713 -6.246 0.942 1.00 0.00 C ATOM 107 NE2 HIS A 8 -5.826 -5.929 2.234 1.00 0.00 N ATOM 0 H HIS A 8 -0.963 -2.348 0.966 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.726 -5.082 1.731 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.205 -2.876 1.772 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.381 -3.198 0.059 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.743 -4.435 3.440 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -6.300 -7.003 0.444 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.467 -6.351 2.906 1.00 0.00 H new ATOM 115 N LEU A 9 -0.881 -4.076 -1.251 1.00 0.00 N ATOM 116 CA LEU A 9 -0.554 -4.521 -2.601 1.00 0.00 C ATOM 117 C LEU A 9 0.637 -5.475 -2.587 1.00 0.00 C ATOM 118 O LEU A 9 0.513 -6.643 -2.953 1.00 0.00 O ATOM 119 CB LEU A 9 -0.248 -3.319 -3.495 1.00 0.00 C ATOM 120 CG LEU A 9 -1.421 -2.378 -3.779 1.00 0.00 C ATOM 121 CD1 LEU A 9 -0.916 -0.986 -4.124 1.00 0.00 C ATOM 122 CD2 LEU A 9 -2.284 -2.927 -4.905 1.00 0.00 C ATOM 0 H LEU A 9 -0.599 -3.118 -1.043 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.417 -5.053 -3.001 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.552 -2.741 -3.032 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.135 -3.687 -4.447 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.033 -2.309 -2.879 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.764 -0.330 -4.323 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.340 -0.590 -3.288 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.282 -1.038 -5.009 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.113 -2.245 -5.093 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.683 -3.026 -5.809 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.675 -3.904 -4.621 1.00 0.00 H new ATOM 134 N MET A 10 1.788 -4.967 -2.160 1.00 0.00 N ATOM 135 CA MET A 10 3.001 -5.776 -2.095 1.00 0.00 C ATOM 136 C MET A 10 2.755 -7.063 -1.313 1.00 0.00 C ATOM 137 O MET A 10 1.957 -7.023 -0.392 1.00 0.00 O ATOM 138 CB MET A 10 4.136 -4.980 -1.447 1.00 0.00 C ATOM 139 CG MET A 10 5.517 -5.378 -1.942 1.00 0.00 C ATOM 140 SD MET A 10 5.859 -4.773 -3.606 1.00 0.00 S ATOM 141 CE MET A 10 7.502 -5.435 -3.875 1.00 0.00 C ATOM 0 H MET A 10 1.907 -4.001 -1.854 1.00 0.00 H new ATOM 0 HA MET A 10 3.287 -6.040 -3.113 1.00 0.00 H new ATOM 0 HB2 MET A 10 3.981 -3.919 -1.641 1.00 0.00 H new ATOM 0 HB3 MET A 10 4.093 -5.116 -0.366 1.00 0.00 H new ATOM 0 HG2 MET A 10 6.270 -4.990 -1.256 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.604 -6.464 -1.929 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.853 -5.146 -4.865 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.181 -5.041 -3.119 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.472 -6.522 -3.804 1.00 0.00 H new TER 151 MET A 10