USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 57 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 VAL N :NH3+ 142:sc= -0.414 (180deg=-0.579) USER MOD Single : A 4 HIS : no HE2:sc= 0.395 K(o=0.4,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.887 2.382 -0.097 1.00 0.00 N ATOM 2 CA VAL A 1 1.923 1.535 -1.283 1.00 0.00 C ATOM 3 C VAL A 1 2.722 0.262 -1.025 1.00 0.00 C ATOM 4 O VAL A 1 3.445 0.161 -0.034 1.00 0.00 O ATOM 5 CB VAL A 1 2.535 2.278 -2.485 1.00 0.00 C ATOM 6 CG1 VAL A 1 1.623 3.408 -2.935 1.00 0.00 C ATOM 7 CG2 VAL A 1 3.919 2.805 -2.137 1.00 0.00 C ATOM 0 H1 VAL A 1 1.955 3.380 -0.381 1.00 0.00 H new ATOM 0 H2 VAL A 1 0.994 2.227 0.413 1.00 0.00 H new ATOM 0 H3 VAL A 1 2.686 2.144 0.524 1.00 0.00 H new ATOM 0 HA VAL A 1 0.891 1.272 -1.516 1.00 0.00 H new ATOM 0 HB VAL A 1 2.636 1.575 -3.311 1.00 0.00 H new ATOM 0 HG11 VAL A 1 2.072 3.921 -3.785 1.00 0.00 H new ATOM 0 HG12 VAL A 1 0.655 3.000 -3.227 1.00 0.00 H new ATOM 0 HG13 VAL A 1 1.487 4.114 -2.116 1.00 0.00 H new ATOM 0 HG21 VAL A 1 4.337 3.327 -2.998 1.00 0.00 H new ATOM 0 HG22 VAL A 1 3.845 3.494 -1.296 1.00 0.00 H new ATOM 0 HG23 VAL A 1 4.568 1.972 -1.868 1.00 0.00 H new ATOM 17 N ASP A 2 2.586 -0.707 -1.924 1.00 0.00 N ATOM 18 CA ASP A 2 3.297 -1.974 -1.795 1.00 0.00 C ATOM 19 C ASP A 2 4.136 -2.255 -3.038 1.00 0.00 C ATOM 20 O ASP A 2 3.690 -2.030 -4.164 1.00 0.00 O ATOM 21 CB ASP A 2 2.308 -3.117 -1.563 1.00 0.00 C ATOM 22 CG ASP A 2 1.400 -3.348 -2.756 1.00 0.00 C ATOM 23 OD1 ASP A 2 1.888 -3.872 -3.779 1.00 0.00 O ATOM 24 OD2 ASP A 2 0.203 -3.004 -2.666 1.00 0.00 O ATOM 0 H ASP A 2 1.990 -0.639 -2.749 1.00 0.00 H new ATOM 0 HA ASP A 2 3.965 -1.902 -0.936 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.859 -4.032 -1.347 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.701 -2.896 -0.685 1.00 0.00 H new ATOM 29 N ILE A 3 5.352 -2.746 -2.826 1.00 0.00 N ATOM 30 CA ILE A 3 6.253 -3.057 -3.929 1.00 0.00 C ATOM 31 C ILE A 3 6.857 -4.448 -3.769 1.00 0.00 C ATOM 32 O ILE A 3 8.055 -4.592 -3.522 1.00 0.00 O ATOM 33 CB ILE A 3 7.391 -2.025 -4.035 1.00 0.00 C ATOM 34 CG1 ILE A 3 8.045 -1.812 -2.669 1.00 0.00 C ATOM 35 CG2 ILE A 3 6.862 -0.709 -4.587 1.00 0.00 C ATOM 36 CD1 ILE A 3 9.474 -1.324 -2.752 1.00 0.00 C ATOM 0 H ILE A 3 5.736 -2.937 -1.901 1.00 0.00 H new ATOM 0 HA ILE A 3 5.658 -3.024 -4.842 1.00 0.00 H new ATOM 0 HB ILE A 3 8.146 -2.407 -4.722 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.456 -1.091 -2.102 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.022 -2.750 -2.114 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.678 0.011 -4.656 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.439 -0.874 -5.578 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.090 -0.320 -3.923 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.873 -1.195 -1.746 1.00 0.00 H new ATOM 0 HD12 ILE A 3 10.077 -2.054 -3.291 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.503 -0.370 -3.279 1.00 0.00 H new ATOM 48 N HIS A 4 6.020 -5.471 -3.914 1.00 0.00 N ATOM 49 CA HIS A 4 6.472 -6.852 -3.789 1.00 0.00 C ATOM 50 C HIS A 4 7.464 -7.202 -4.894 1.00 0.00 C ATOM 51 O HIS A 4 7.149 -7.098 -6.080 1.00 0.00 O ATOM 52 CB HIS A 4 5.280 -7.808 -3.836 1.00 0.00 C ATOM 53 CG HIS A 4 5.564 -9.151 -3.238 1.00 0.00 C ATOM 54 ND1 HIS A 4 6.599 -9.959 -3.660 1.00 0.00 N ATOM 55 CD2 HIS A 4 4.943 -9.827 -2.243 1.00 0.00 C ATOM 56 CE1 HIS A 4 6.601 -11.074 -2.951 1.00 0.00 C ATOM 57 NE2 HIS A 4 5.606 -11.019 -2.084 1.00 0.00 N ATOM 0 H HIS A 4 5.026 -5.369 -4.118 1.00 0.00 H new ATOM 0 HA HIS A 4 6.975 -6.957 -2.828 1.00 0.00 H new ATOM 0 HB2 HIS A 4 4.441 -7.355 -3.308 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.971 -7.939 -4.873 1.00 0.00 H new ATOM 0 HD1 HIS A 4 7.260 -9.731 -4.403 1.00 0.00 H new ATOM 0 HD2 HIS A 4 4.085 -9.491 -1.679 1.00 0.00 H new ATOM 0 HE1 HIS A 4 7.298 -11.892 -3.062 1.00 0.00 H new ATOM 65 N VAL A 5 8.663 -7.617 -4.498 1.00 0.00 N ATOM 66 CA VAL A 5 9.700 -7.982 -5.455 1.00 0.00 C ATOM 67 C VAL A 5 9.306 -9.226 -6.244 1.00 0.00 C ATOM 68 O VAL A 5 8.180 -9.710 -6.137 1.00 0.00 O ATOM 69 CB VAL A 5 11.047 -8.238 -4.752 1.00 0.00 C ATOM 70 CG1 VAL A 5 11.450 -7.035 -3.915 1.00 0.00 C ATOM 71 CG2 VAL A 5 10.970 -9.493 -3.896 1.00 0.00 C ATOM 0 H VAL A 5 8.940 -7.709 -3.521 1.00 0.00 H new ATOM 0 HA VAL A 5 9.810 -7.141 -6.140 1.00 0.00 H new ATOM 0 HB VAL A 5 11.811 -8.392 -5.514 1.00 0.00 H new ATOM 0 HG11 VAL A 5 12.404 -7.235 -3.426 1.00 0.00 H new ATOM 0 HG12 VAL A 5 11.548 -6.161 -4.558 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.688 -6.846 -3.159 1.00 0.00 H new ATOM 0 HG21 VAL A 5 11.930 -9.659 -3.407 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.194 -9.371 -3.141 1.00 0.00 H new ATOM 0 HG23 VAL A 5 10.731 -10.349 -4.527 1.00 0.00 H new ATOM 81 N TRP A 6 10.242 -9.738 -7.036 1.00 0.00 N ATOM 82 CA TRP A 6 9.993 -10.926 -7.843 1.00 0.00 C ATOM 83 C TRP A 6 10.042 -12.187 -6.987 1.00 0.00 C ATOM 84 O TRP A 6 10.887 -12.313 -6.100 1.00 0.00 O ATOM 85 CB TRP A 6 11.017 -11.023 -8.975 1.00 0.00 C ATOM 86 CG TRP A 6 10.592 -10.310 -10.223 1.00 0.00 C ATOM 87 CD1 TRP A 6 10.242 -10.880 -11.414 1.00 0.00 C ATOM 88 CD2 TRP A 6 10.474 -8.894 -10.403 1.00 0.00 C ATOM 89 NE1 TRP A 6 9.915 -9.904 -12.324 1.00 0.00 N ATOM 90 CE2 TRP A 6 10.048 -8.677 -11.728 1.00 0.00 C ATOM 91 CE3 TRP A 6 10.686 -7.790 -9.574 1.00 0.00 C ATOM 92 CZ2 TRP A 6 9.831 -7.401 -12.240 1.00 0.00 C ATOM 93 CZ3 TRP A 6 10.470 -6.523 -10.084 1.00 0.00 C ATOM 94 CH2 TRP A 6 10.045 -6.337 -11.406 1.00 0.00 C ATOM 0 H TRP A 6 11.180 -9.349 -7.136 1.00 0.00 H new ATOM 0 HA TRP A 6 8.995 -10.840 -8.272 1.00 0.00 H new ATOM 0 HB2 TRP A 6 11.966 -10.609 -8.634 1.00 0.00 H new ATOM 0 HB3 TRP A 6 11.193 -12.073 -9.207 1.00 0.00 H new ATOM 0 HD1 TRP A 6 10.225 -11.942 -11.611 1.00 0.00 H new ATOM 0 HE1 TRP A 6 9.621 -10.066 -13.287 1.00 0.00 H new ATOM 0 HE3 TRP A 6 11.013 -7.924 -8.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 9.505 -7.256 -13.259 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 10.632 -5.662 -9.452 1.00 0.00 H new ATOM 0 HH2 TRP A 6 9.883 -5.335 -11.774 1.00 0.00 H new ATOM 105 N ASP A 7 9.134 -13.117 -7.257 1.00 0.00 N ATOM 106 CA ASP A 7 9.075 -14.369 -6.512 1.00 0.00 C ATOM 107 C ASP A 7 9.644 -15.520 -7.336 1.00 0.00 C ATOM 108 O ASP A 7 9.223 -16.667 -7.193 1.00 0.00 O ATOM 109 CB ASP A 7 7.634 -14.679 -6.106 1.00 0.00 C ATOM 110 CG ASP A 7 6.662 -14.523 -7.259 1.00 0.00 C ATOM 111 OD1 ASP A 7 6.384 -13.370 -7.649 1.00 0.00 O ATOM 112 OD2 ASP A 7 6.177 -15.555 -7.771 1.00 0.00 O ATOM 0 H ASP A 7 8.427 -13.028 -7.987 1.00 0.00 H new ATOM 0 HA ASP A 7 9.681 -14.256 -5.613 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.579 -15.698 -5.723 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.338 -14.016 -5.293 1.00 0.00 H new ATOM 117 N GLY A 8 10.603 -15.204 -8.202 1.00 0.00 N ATOM 118 CA GLY A 8 11.212 -16.222 -9.038 1.00 0.00 C ATOM 119 C GLY A 8 10.362 -16.565 -10.245 1.00 0.00 C ATOM 120 O GLY A 8 10.491 -17.648 -10.817 1.00 0.00 O ATOM 0 H GLY A 8 10.968 -14.262 -8.339 1.00 0.00 H new ATOM 0 HA2 GLY A 8 12.190 -15.876 -9.373 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.378 -17.122 -8.446 1.00 0.00 H new