USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=3 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+ -178:sc= 0 (180deg=-0.00464) USER MOD Single : A 2 ASN :FLIP amide:sc= 0.0603 F(o=-0.51,f=0.06) USER MOD Single : A 3 HIS : no HD1:sc= -0.0454 X(o=-0.045,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.453 K(o=-0.45,f=-1.5) USER MOD Single : A 10 MET CE :methyl 157:sc= -1.23 (180deg=-1.61) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.120 5.115 0.266 1.00 61.52 N ATOM 2 CA GLY A 1 8.280 5.857 -0.971 1.00 33.31 C ATOM 3 C GLY A 1 6.960 6.094 -1.679 1.00 13.22 C ATOM 4 O GLY A 1 6.686 7.202 -2.137 1.00 52.54 O ATOM 0 H1 GLY A 1 9.045 5.008 0.729 1.00 61.52 H new ATOM 0 H2 GLY A 1 7.474 5.629 0.898 1.00 61.52 H new ATOM 0 H3 GLY A 1 7.726 4.175 0.059 1.00 61.52 H new ATOM 0 HA2 GLY A 1 8.752 6.816 -0.758 1.00 33.31 H new ATOM 0 HA3 GLY A 1 8.952 5.312 -1.634 1.00 33.31 H new ATOM 10 N ASN A 2 6.143 5.051 -1.769 1.00 62.05 N ATOM 11 CA ASN A 2 4.846 5.152 -2.429 1.00 64.10 C ATOM 12 C ASN A 2 3.727 5.320 -1.405 1.00 63.02 C ATOM 13 O ASN A 2 3.716 4.658 -0.367 1.00 43.13 O ATOM 14 CB ASN A 2 4.588 3.910 -3.284 1.00 21.30 C ATOM 15 CG ASN A 2 4.900 2.623 -2.544 1.00 62.52 C ATOM 16 OD1 ASN A 2 5.776 1.807 -3.119 1.00 2.22 O flip ATOM 17 ND2 ASN A 2 4.360 2.366 -1.468 1.00 2.44 N flip ATOM 0 H ASN A 2 6.355 4.126 -1.394 1.00 62.05 H new ATOM 0 HA ASN A 2 4.861 6.031 -3.073 1.00 64.10 H new ATOM 0 HB2 ASN A 2 3.545 3.900 -3.600 1.00 21.30 H new ATOM 0 HB3 ASN A 2 5.195 3.962 -4.188 1.00 21.30 H new ATOM 0 HD21 ASN A 2 3.693 3.022 -1.063 1.00 2.44 H new ATOM 0 HD22 ASN A 2 4.580 1.497 -0.982 1.00 2.44 H new ATOM 24 N HIS A 3 2.785 6.209 -1.707 1.00 33.43 N ATOM 25 CA HIS A 3 1.661 6.463 -0.814 1.00 1.11 C ATOM 26 C HIS A 3 0.637 5.335 -0.895 1.00 35.21 C ATOM 27 O HIS A 3 0.429 4.603 0.073 1.00 42.11 O ATOM 28 CB HIS A 3 0.996 7.794 -1.161 1.00 23.54 C ATOM 29 CG HIS A 3 0.143 8.358 -0.059 1.00 15.34 C ATOM 30 ND1 HIS A 3 -0.517 9.569 -0.175 1.00 31.22 N ATOM 31 CD2 HIS A 3 -0.139 7.849 1.174 1.00 42.33 C ATOM 32 CE1 HIS A 3 -1.171 9.768 0.960 1.00 51.44 C ATOM 33 NE2 HIS A 3 -0.971 8.753 1.807 1.00 31.10 N ATOM 0 H HIS A 3 2.778 6.764 -2.562 1.00 33.43 H new ATOM 0 HA HIS A 3 2.044 6.511 0.205 1.00 1.11 H new ATOM 0 HB2 HIS A 3 1.769 8.519 -1.415 1.00 23.54 H new ATOM 0 HB3 HIS A 3 0.380 7.660 -2.050 1.00 23.54 H new ATOM 0 HD2 HIS A 3 0.220 6.915 1.580 1.00 42.33 H new ATOM 0 HE1 HIS A 3 -1.783 10.633 1.172 1.00 51.44 H new ATOM 0 HE2 HIS A 3 -1.360 8.663 2.746 1.00 31.10 H new ATOM 41 N TRP A 4 0.001 5.201 -2.052 1.00 53.43 N ATOM 42 CA TRP A 4 -1.002 4.162 -2.258 1.00 10.43 C ATOM 43 C TRP A 4 -0.345 2.838 -2.631 1.00 31.30 C ATOM 44 O TRP A 4 0.871 2.686 -2.521 1.00 22.22 O ATOM 45 CB TRP A 4 -1.985 4.583 -3.351 1.00 52.31 C ATOM 46 CG TRP A 4 -1.453 4.384 -4.738 1.00 23.12 C ATOM 47 CD1 TRP A 4 -0.197 4.681 -5.184 1.00 25.13 C ATOM 48 CD2 TRP A 4 -2.163 3.845 -5.859 1.00 43.10 C ATOM 49 NE1 TRP A 4 -0.083 4.359 -6.515 1.00 44.21 N ATOM 50 CE2 TRP A 4 -1.275 3.844 -6.953 1.00 21.05 C ATOM 51 CE3 TRP A 4 -3.461 3.363 -6.045 1.00 14.10 C ATOM 52 CZ2 TRP A 4 -1.646 3.379 -8.212 1.00 13.30 C ATOM 53 CZ3 TRP A 4 -3.828 2.902 -7.295 1.00 22.44 C ATOM 54 CH2 TRP A 4 -2.923 2.913 -8.365 1.00 2.32 C ATOM 0 H TRP A 4 0.161 5.799 -2.863 1.00 53.43 H new ATOM 0 HA TRP A 4 -1.546 4.026 -1.323 1.00 10.43 H new ATOM 0 HB2 TRP A 4 -2.908 4.014 -3.239 1.00 52.31 H new ATOM 0 HB3 TRP A 4 -2.240 5.634 -3.215 1.00 52.31 H new ATOM 0 HD1 TRP A 4 0.591 5.106 -4.580 1.00 25.13 H new ATOM 0 HE1 TRP A 4 0.754 4.483 -7.085 1.00 44.21 H new ATOM 0 HE3 TRP A 4 -4.165 3.351 -5.226 1.00 14.10 H new ATOM 0 HZ2 TRP A 4 -0.950 3.386 -9.038 1.00 13.30 H new ATOM 0 HZ3 TRP A 4 -4.829 2.527 -7.450 1.00 22.44 H new ATOM 0 HH2 TRP A 4 -3.240 2.546 -9.330 1.00 2.32 H new ATOM 65 N ALA A 5 -1.157 1.883 -3.073 1.00 14.01 N ATOM 66 CA ALA A 5 -0.653 0.572 -3.464 1.00 52.02 C ATOM 67 C ALA A 5 -0.069 -0.170 -2.267 1.00 32.32 C ATOM 68 O ALA A 5 0.878 -0.945 -2.407 1.00 75.41 O ATOM 69 CB ALA A 5 0.391 0.714 -4.561 1.00 14.05 C ATOM 0 H ALA A 5 -2.167 1.993 -3.169 1.00 14.01 H new ATOM 0 HA ALA A 5 -1.489 -0.012 -3.848 1.00 52.02 H new ATOM 0 HB1 ALA A 5 0.759 -0.273 -4.843 1.00 14.05 H new ATOM 0 HB2 ALA A 5 -0.057 1.196 -5.430 1.00 14.05 H new ATOM 0 HB3 ALA A 5 1.221 1.320 -4.197 1.00 14.05 H new ATOM 75 N VAL A 6 -0.639 0.072 -1.090 1.00 24.44 N ATOM 76 CA VAL A 6 -0.174 -0.575 0.133 1.00 31.04 C ATOM 77 C VAL A 6 -0.991 -1.825 0.435 1.00 40.34 C ATOM 78 O VAL A 6 -1.076 -2.260 1.584 1.00 20.43 O ATOM 79 CB VAL A 6 -0.250 0.381 1.335 1.00 12.15 C ATOM 80 CG1 VAL A 6 0.622 1.605 1.101 1.00 35.35 C ATOM 81 CG2 VAL A 6 -1.691 0.786 1.605 1.00 11.33 C ATOM 0 H VAL A 6 -1.423 0.711 -0.957 1.00 24.44 H new ATOM 0 HA VAL A 6 0.866 -0.856 -0.030 1.00 31.04 H new ATOM 0 HB VAL A 6 0.127 -0.141 2.215 1.00 12.15 H new ATOM 0 HG11 VAL A 6 0.555 2.270 1.962 1.00 35.35 H new ATOM 0 HG12 VAL A 6 1.657 1.293 0.963 1.00 35.35 H new ATOM 0 HG13 VAL A 6 0.279 2.131 0.210 1.00 35.35 H new ATOM 0 HG21 VAL A 6 -1.725 1.462 2.459 1.00 11.33 H new ATOM 0 HG22 VAL A 6 -2.098 1.288 0.728 1.00 11.33 H new ATOM 0 HG23 VAL A 6 -2.284 -0.102 1.822 1.00 11.33 H new ATOM 91 N GLY A 7 -1.593 -2.400 -0.601 1.00 21.31 N ATOM 92 CA GLY A 7 -2.396 -3.596 -0.423 1.00 22.32 C ATOM 93 C GLY A 7 -2.081 -4.664 -1.452 1.00 11.12 C ATOM 94 O GLY A 7 -2.978 -5.362 -1.926 1.00 24.44 O ATOM 0 H GLY A 7 -1.539 -2.059 -1.561 1.00 21.31 H new ATOM 0 HA2 GLY A 7 -2.228 -3.998 0.576 1.00 22.32 H new ATOM 0 HA3 GLY A 7 -3.452 -3.334 -0.487 1.00 22.32 H new ATOM 98 N HIS A 8 -0.804 -4.791 -1.799 1.00 75.31 N ATOM 99 CA HIS A 8 -0.374 -5.782 -2.779 1.00 13.14 C ATOM 100 C HIS A 8 0.912 -6.468 -2.328 1.00 22.52 C ATOM 101 O HIS A 8 0.969 -7.695 -2.226 1.00 21.54 O ATOM 102 CB HIS A 8 -0.161 -5.121 -4.142 1.00 1.44 C ATOM 103 CG HIS A 8 -1.265 -4.174 -4.525 1.00 72.22 C ATOM 104 ND1 HIS A 8 -2.592 -4.567 -4.588 1.00 2.41 N ATOM 105 CD2 HIS A 8 -1.208 -2.855 -4.861 1.00 24.03 C ATOM 106 CE1 HIS A 8 -3.295 -3.504 -4.951 1.00 2.34 C ATOM 107 NE2 HIS A 8 -2.502 -2.446 -5.127 1.00 3.21 N ATOM 0 H HIS A 8 -0.050 -4.221 -1.417 1.00 75.31 H new ATOM 0 HA HIS A 8 -1.157 -6.536 -2.866 1.00 13.14 H new ATOM 0 HB2 HIS A 8 0.785 -4.579 -4.131 1.00 1.44 H new ATOM 0 HB3 HIS A 8 -0.076 -5.896 -4.904 1.00 1.44 H new ATOM 0 HD2 HIS A 8 -0.319 -2.244 -4.910 1.00 24.03 H new ATOM 0 HE1 HIS A 8 -4.366 -3.495 -5.086 1.00 2.34 H new ATOM 0 HE2 HIS A 8 -2.795 -1.510 -5.406 1.00 3.21 H new ATOM 115 N LEU A 9 1.940 -5.672 -2.061 1.00 30.33 N ATOM 116 CA LEU A 9 3.226 -6.204 -1.621 1.00 54.45 C ATOM 117 C LEU A 9 3.093 -6.904 -0.272 1.00 3.42 C ATOM 118 O LEU A 9 3.671 -7.967 -0.055 1.00 65.52 O ATOM 119 CB LEU A 9 4.259 -5.079 -1.526 1.00 22.43 C ATOM 120 CG LEU A 9 5.621 -5.364 -2.161 1.00 63.51 C ATOM 121 CD1 LEU A 9 5.653 -4.868 -3.599 1.00 71.12 C ATOM 122 CD2 LEU A 9 6.734 -4.721 -1.347 1.00 52.54 C ATOM 0 H LEU A 9 1.909 -4.656 -2.141 1.00 30.33 H new ATOM 0 HA LEU A 9 3.561 -6.935 -2.357 1.00 54.45 H new ATOM 0 HB2 LEU A 9 3.841 -4.188 -1.995 1.00 22.43 H new ATOM 0 HB3 LEU A 9 4.413 -4.842 -0.473 1.00 22.43 H new ATOM 0 HG LEU A 9 5.780 -6.442 -2.167 1.00 63.51 H new ATOM 0 HD11 LEU A 9 6.629 -5.079 -4.035 1.00 71.12 H new ATOM 0 HD12 LEU A 9 4.880 -5.376 -4.176 1.00 71.12 H new ATOM 0 HD13 LEU A 9 5.472 -3.793 -3.617 1.00 71.12 H new ATOM 0 HD21 LEU A 9 7.696 -4.934 -1.814 1.00 52.54 H new ATOM 0 HD22 LEU A 9 6.580 -3.643 -1.309 1.00 52.54 H new ATOM 0 HD23 LEU A 9 6.724 -5.125 -0.335 1.00 52.54 H new ATOM 134 N MET A 10 2.327 -6.298 0.630 1.00 20.21 N ATOM 135 CA MET A 10 2.116 -6.866 1.956 1.00 31.45 C ATOM 136 C MET A 10 0.632 -6.889 2.308 1.00 65.54 C ATOM 137 O MET A 10 0.131 -7.866 2.867 1.00 11.21 O ATOM 138 CB MET A 10 2.888 -6.064 3.006 1.00 50.04 C ATOM 139 CG MET A 10 2.497 -4.596 3.058 1.00 42.40 C ATOM 140 SD MET A 10 3.538 -3.563 2.008 1.00 30.44 S ATOM 141 CE MET A 10 2.311 -2.827 0.932 1.00 34.10 C ATOM 0 H MET A 10 1.843 -5.415 0.467 1.00 20.21 H new ATOM 0 HA MET A 10 2.485 -7.891 1.948 1.00 31.45 H new ATOM 0 HB2 MET A 10 2.722 -6.511 3.986 1.00 50.04 H new ATOM 0 HB3 MET A 10 3.955 -6.140 2.797 1.00 50.04 H new ATOM 0 HG2 MET A 10 1.457 -4.490 2.749 1.00 42.40 H new ATOM 0 HG3 MET A 10 2.562 -4.243 4.087 1.00 42.40 H new ATOM 0 HE1 MET A 10 2.700 -1.896 0.520 1.00 34.10 H new ATOM 0 HE2 MET A 10 2.080 -3.515 0.119 1.00 34.10 H new ATOM 0 HE3 MET A 10 1.405 -2.621 1.501 1.00 34.10 H new TER 151 MET A 10