USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 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+ -111:sc= 0.0517 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.53 K(o=-0.53,f=-1.5) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.0034) USER MOD Single : A 8 HIS : no HD1:sc= -0.128 X(o=-0.13,f=-0.03) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.287 10.659 0.804 1.00 0.00 N ATOM 2 CA GLY A 1 2.444 9.779 -0.339 1.00 0.00 C ATOM 3 C GLY A 1 1.703 8.469 -0.169 1.00 0.00 C ATOM 4 O GLY A 1 1.383 8.071 0.950 1.00 0.00 O ATOM 0 H1 GLY A 1 1.709 11.480 0.533 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.818 10.144 1.576 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.222 10.984 1.123 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.082 10.284 -1.235 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.504 9.576 -0.494 1.00 0.00 H new ATOM 10 N ASN A 2 1.427 7.798 -1.282 1.00 0.00 N ATOM 11 CA ASN A 2 0.714 6.526 -1.252 1.00 0.00 C ATOM 12 C ASN A 2 1.636 5.398 -0.796 1.00 0.00 C ATOM 13 O ASN A 2 2.264 4.726 -1.614 1.00 0.00 O ATOM 14 CB ASN A 2 0.142 6.204 -2.633 1.00 0.00 C ATOM 15 CG ASN A 2 -0.988 5.194 -2.570 1.00 0.00 C ATOM 16 OD1 ASN A 2 -0.932 4.143 -3.207 1.00 0.00 O ATOM 17 ND2 ASN A 2 -2.022 5.510 -1.799 1.00 0.00 N ATOM 0 H ASN A 2 1.686 8.114 -2.217 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.106 6.614 -0.539 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.220 7.122 -3.096 1.00 0.00 H new ATOM 0 HB3 ASN A 2 0.936 5.817 -3.271 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.812 4.870 -1.718 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.026 6.393 -1.288 1.00 0.00 H new ATOM 24 N HIS A 3 1.711 5.196 0.516 1.00 0.00 N ATOM 25 CA HIS A 3 2.554 4.149 1.081 1.00 0.00 C ATOM 26 C HIS A 3 1.709 3.085 1.774 1.00 0.00 C ATOM 27 O HIS A 3 2.073 1.910 1.803 1.00 0.00 O ATOM 28 CB HIS A 3 3.555 4.749 2.070 1.00 0.00 C ATOM 29 CG HIS A 3 4.630 3.788 2.498 1.00 0.00 C ATOM 30 ND1 HIS A 3 4.526 3.018 3.645 1.00 0.00 N ATOM 31 CD2 HIS A 3 5.822 3.493 1.907 1.00 0.00 C ATOM 32 CE1 HIS A 3 5.631 2.291 3.725 1.00 0.00 C ATOM 33 NE2 HIS A 3 6.443 2.543 2.698 1.00 0.00 N ATOM 0 H HIS A 3 1.198 5.744 1.207 1.00 0.00 H new ATOM 0 HA HIS A 3 3.101 3.677 0.265 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.021 5.624 1.616 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.017 5.096 2.952 1.00 0.00 H new ATOM 0 HD2 HIS A 3 6.209 3.920 0.994 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.845 1.588 4.517 1.00 0.00 H new ATOM 0 HE2 HIS A 3 7.353 2.115 2.527 1.00 0.00 H new ATOM 41 N TRP A 4 0.579 3.505 2.333 1.00 0.00 N ATOM 42 CA TRP A 4 -0.318 2.588 3.026 1.00 0.00 C ATOM 43 C TRP A 4 -0.843 1.518 2.076 1.00 0.00 C ATOM 44 O TRP A 4 -0.886 0.337 2.419 1.00 0.00 O ATOM 45 CB TRP A 4 -1.486 3.356 3.646 1.00 0.00 C ATOM 46 CG TRP A 4 -2.072 2.677 4.848 1.00 0.00 C ATOM 47 CD1 TRP A 4 -1.927 3.054 6.152 1.00 0.00 C ATOM 48 CD2 TRP A 4 -2.894 1.505 4.854 1.00 0.00 C ATOM 49 NE1 TRP A 4 -2.611 2.185 6.970 1.00 0.00 N ATOM 50 CE2 TRP A 4 -3.212 1.227 6.198 1.00 0.00 C ATOM 51 CE3 TRP A 4 -3.392 0.664 3.855 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -4.005 0.143 6.566 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -4.179 -0.411 4.223 1.00 0.00 C ATOM 54 CH2 TRP A 4 -4.479 -0.664 5.567 1.00 0.00 C ATOM 0 H TRP A 4 0.263 4.475 2.320 1.00 0.00 H new ATOM 0 HA TRP A 4 0.246 2.097 3.819 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.147 4.352 3.930 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.265 3.486 2.895 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.359 3.908 6.491 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.662 2.245 7.987 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.166 0.851 2.815 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.238 -0.054 7.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.570 -1.068 3.460 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.097 -1.513 5.821 1.00 0.00 H new ATOM 65 N ALA A 5 -1.244 1.939 0.881 1.00 0.00 N ATOM 66 CA ALA A 5 -1.764 1.015 -0.119 1.00 0.00 C ATOM 67 C ALA A 5 -0.731 -0.050 -0.474 1.00 0.00 C ATOM 68 O ALA A 5 -1.075 -1.210 -0.700 1.00 0.00 O ATOM 69 CB ALA A 5 -2.190 1.775 -1.368 1.00 0.00 C ATOM 0 H ALA A 5 -1.219 2.914 0.582 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.634 0.513 0.304 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.576 1.073 -2.107 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.967 2.494 -1.109 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.331 2.303 -1.783 1.00 0.00 H new ATOM 75 N VAL A 6 0.534 0.353 -0.522 1.00 0.00 N ATOM 76 CA VAL A 6 1.619 -0.569 -0.848 1.00 0.00 C ATOM 77 C VAL A 6 1.635 -1.755 0.108 1.00 0.00 C ATOM 78 O VAL A 6 2.014 -2.864 -0.269 1.00 0.00 O ATOM 79 CB VAL A 6 2.984 0.137 -0.801 1.00 0.00 C ATOM 80 CG1 VAL A 6 4.101 -0.839 -1.145 1.00 0.00 C ATOM 81 CG2 VAL A 6 3.002 1.331 -1.743 1.00 0.00 C ATOM 0 H VAL A 6 0.834 1.311 -0.340 1.00 0.00 H new ATOM 0 HA VAL A 6 1.440 -0.928 -1.862 1.00 0.00 H new ATOM 0 HB VAL A 6 3.149 0.502 0.213 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.060 -0.322 -1.107 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.102 -1.659 -0.427 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.942 -1.235 -2.148 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.976 1.817 -1.695 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.814 0.993 -2.762 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.228 2.039 -1.447 1.00 0.00 H new ATOM 91 N GLY A 7 1.225 -1.516 1.350 1.00 0.00 N ATOM 92 CA GLY A 7 1.202 -2.574 2.341 1.00 0.00 C ATOM 93 C GLY A 7 0.248 -3.693 1.973 1.00 0.00 C ATOM 94 O GLY A 7 0.506 -4.861 2.267 1.00 0.00 O ATOM 0 H GLY A 7 0.908 -0.607 1.687 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.207 -2.981 2.457 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.913 -2.157 3.306 1.00 0.00 H new ATOM 98 N HIS A 8 -0.860 -3.337 1.329 1.00 0.00 N ATOM 99 CA HIS A 8 -1.857 -4.319 0.921 1.00 0.00 C ATOM 100 C HIS A 8 -1.430 -5.027 -0.362 1.00 0.00 C ATOM 101 O HIS A 8 -1.812 -6.171 -0.609 1.00 0.00 O ATOM 102 CB HIS A 8 -3.214 -3.648 0.719 1.00 0.00 C ATOM 103 CG HIS A 8 -4.386 -4.576 0.881 1.00 0.00 C ATOM 104 ND1 HIS A 8 -5.691 -4.175 0.646 1.00 0.00 N ATOM 105 CD2 HIS A 8 -4.416 -5.886 1.257 1.00 0.00 C ATOM 106 CE1 HIS A 8 -6.468 -5.221 0.878 1.00 0.00 C ATOM 107 NE2 HIS A 8 -5.742 -6.278 1.250 1.00 0.00 N ATOM 0 H HIS A 8 -1.089 -2.375 1.079 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.943 -5.062 1.714 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.312 -2.828 1.431 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.246 -3.210 -0.278 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -3.566 -6.501 1.512 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -7.544 -5.220 0.780 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.100 -7.204 1.486 1.00 0.00 H new ATOM 115 N LEU A 9 -0.636 -4.339 -1.174 1.00 0.00 N ATOM 116 CA LEU A 9 -0.156 -4.900 -2.432 1.00 0.00 C ATOM 117 C LEU A 9 0.996 -5.871 -2.191 1.00 0.00 C ATOM 118 O LEU A 9 0.923 -7.041 -2.564 1.00 0.00 O ATOM 119 CB LEU A 9 0.292 -3.783 -3.375 1.00 0.00 C ATOM 120 CG LEU A 9 -0.801 -2.821 -3.843 1.00 0.00 C ATOM 121 CD1 LEU A 9 -0.211 -1.456 -4.160 1.00 0.00 C ATOM 122 CD2 LEU A 9 -1.525 -3.386 -5.057 1.00 0.00 C ATOM 0 H LEU A 9 -0.311 -3.391 -0.984 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.978 -5.447 -2.893 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.069 -3.204 -2.876 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.748 -4.238 -4.254 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.524 -2.703 -3.036 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.004 -0.785 -4.491 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.261 -1.047 -3.266 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.534 -1.556 -4.950 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.299 -2.688 -5.376 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.813 -3.534 -5.869 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.982 -4.341 -4.796 1.00 0.00 H new ATOM 134 N MET A 10 2.058 -5.376 -1.565 1.00 0.00 N ATOM 135 CA MET A 10 3.224 -6.201 -1.271 1.00 0.00 C ATOM 136 C MET A 10 3.692 -5.990 0.166 1.00 0.00 C ATOM 137 O MET A 10 3.970 -6.974 0.830 1.00 0.00 O ATOM 138 CB MET A 10 4.362 -5.876 -2.241 1.00 0.00 C ATOM 139 CG MET A 10 4.764 -4.410 -2.238 1.00 0.00 C ATOM 140 SD MET A 10 6.069 -4.050 -1.048 1.00 0.00 S ATOM 141 CE MET A 10 7.456 -3.756 -2.143 1.00 0.00 C ATOM 0 H MET A 10 2.136 -4.408 -1.252 1.00 0.00 H new ATOM 0 HA MET A 10 2.938 -7.246 -1.392 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.231 -6.483 -1.985 1.00 0.00 H new ATOM 0 HB3 MET A 10 4.061 -6.159 -3.249 1.00 0.00 H new ATOM 0 HG2 MET A 10 5.100 -4.127 -3.236 1.00 0.00 H new ATOM 0 HG3 MET A 10 3.891 -3.798 -2.010 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.342 -3.520 -1.553 1.00 0.00 H new ATOM 0 HE2 MET A 10 7.645 -4.649 -2.739 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.227 -2.920 -2.804 1.00 0.00 H new TER 151 MET A 10