USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 hydrogens (8 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.715 K(o=-0.72,f=-0.2) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -6.605 5.340 -3.667 1.00 1.23 N HETATM 2 CA PCA A 1 -5.325 5.026 -3.058 1.00 0.58 C HETATM 3 CB PCA A 1 -5.519 5.257 -1.550 1.00 1.51 C HETATM 4 CG PCA A 1 -7.038 5.350 -1.371 1.00 2.03 C HETATM 5 CD PCA A 1 -7.561 5.565 -2.777 1.00 1.78 C HETATM 6 OE PCA A 1 -8.715 5.894 -3.034 1.00 2.64 O HETATM 7 C PCA A 1 -4.915 3.587 -3.365 1.00 0.53 C HETATM 8 O PCA A 1 -5.755 2.692 -3.412 1.00 0.64 O HETATM 0 H2 PCA A 1 -6.863 6.323 -3.445 1.00 1.23 H new HETATM 0 HA PCA A 1 -4.522 5.651 -3.449 1.00 0.58 H new HETATM 0 HB2 PCA A 1 -5.099 4.438 -0.965 1.00 1.51 H new HETATM 0 HB3 PCA A 1 -5.023 6.170 -1.221 1.00 1.51 H new HETATM 0 HG2 PCA A 1 -7.444 4.440 -0.929 1.00 2.03 H new HETATM 0 HG3 PCA A 1 -7.313 6.174 -0.713 1.00 2.03 H new ATOM 15 N HIS A 2 -3.615 3.370 -3.568 1.00 0.40 N ATOM 16 CA HIS A 2 -3.028 2.084 -3.906 1.00 0.40 C ATOM 17 C HIS A 2 -1.526 2.330 -3.903 1.00 0.29 C ATOM 18 O HIS A 2 -0.951 2.745 -4.903 1.00 0.29 O ATOM 19 CB HIS A 2 -3.527 1.593 -5.278 1.00 0.49 C ATOM 20 CG HIS A 2 -2.804 0.399 -5.865 1.00 0.56 C ATOM 21 ND1 HIS A 2 -2.915 -0.023 -7.171 1.00 0.61 N ATOM 22 CD2 HIS A 2 -1.925 -0.443 -5.235 1.00 0.66 C ATOM 23 CE1 HIS A 2 -2.111 -1.092 -7.322 1.00 0.69 C ATOM 24 NE2 HIS A 2 -1.496 -1.389 -6.167 1.00 0.73 N ATOM 0 H HIS A 2 -2.922 4.115 -3.498 1.00 0.40 H new ATOM 0 HA HIS A 2 -3.307 1.301 -3.200 1.00 0.40 H new ATOM 0 HB2 HIS A 2 -4.584 1.343 -5.189 1.00 0.49 H new ATOM 0 HB3 HIS A 2 -3.453 2.419 -5.985 1.00 0.49 H new ATOM 0 HD2 HIS A 2 -1.619 -0.385 -4.201 1.00 0.66 H new ATOM 0 HE1 HIS A 2 -1.979 -1.636 -8.246 1.00 0.69 H new ATOM 0 HE2 HIS A 2 -0.843 -2.155 -6.003 1.00 0.73 H new ATOM 32 N TRP A 3 -0.898 2.134 -2.750 1.00 0.24 N ATOM 33 CA TRP A 3 0.521 2.357 -2.587 1.00 0.22 C ATOM 34 C TRP A 3 1.012 1.454 -1.468 1.00 0.24 C ATOM 35 O TRP A 3 0.220 0.748 -0.840 1.00 0.28 O ATOM 36 CB TRP A 3 0.772 3.860 -2.364 1.00 0.18 C ATOM 37 CG TRP A 3 1.494 4.300 -1.129 1.00 0.23 C ATOM 38 CD1 TRP A 3 0.914 4.626 0.045 1.00 0.25 C ATOM 39 CD2 TRP A 3 2.929 4.450 -0.920 1.00 0.33 C ATOM 40 NE1 TRP A 3 1.885 5.011 0.948 1.00 0.33 N ATOM 41 CE2 TRP A 3 3.151 4.908 0.410 1.00 0.38 C ATOM 42 CE3 TRP A 3 4.064 4.193 -1.713 1.00 0.44 C ATOM 43 CZ2 TRP A 3 4.439 5.114 0.925 1.00 0.48 C ATOM 44 CZ3 TRP A 3 5.364 4.384 -1.205 1.00 0.55 C ATOM 45 CH2 TRP A 3 5.551 4.843 0.112 1.00 0.56 C ATOM 0 H TRP A 3 -1.367 1.815 -1.902 1.00 0.24 H new ATOM 0 HA TRP A 3 1.094 2.094 -3.476 1.00 0.22 H new ATOM 0 HB2 TRP A 3 1.332 4.231 -3.222 1.00 0.18 H new ATOM 0 HB3 TRP A 3 -0.196 4.360 -2.375 1.00 0.18 H new ATOM 0 HD1 TRP A 3 -0.146 4.591 0.247 1.00 0.25 H new ATOM 0 HE1 TRP A 3 1.690 5.332 1.896 1.00 0.33 H new ATOM 0 HE3 TRP A 3 3.936 3.844 -2.727 1.00 0.44 H new ATOM 0 HZ2 TRP A 3 4.574 5.476 1.933 1.00 0.48 H new ATOM 0 HZ3 TRP A 3 6.221 4.177 -1.829 1.00 0.55 H new ATOM 0 HH2 TRP A 3 6.550 4.987 0.497 1.00 0.56 H new ATOM 56 N SER A 4 2.325 1.454 -1.262 1.00 0.27 N ATOM 57 CA SER A 4 2.978 0.765 -0.169 1.00 0.30 C ATOM 58 C SER A 4 2.684 1.507 1.124 1.00 0.23 C ATOM 59 O SER A 4 3.509 2.269 1.616 1.00 0.26 O ATOM 60 CB SER A 4 4.485 0.666 -0.443 1.00 0.41 C ATOM 61 OG SER A 4 5.070 -0.333 0.362 1.00 1.40 O ATOM 0 H SER A 4 2.977 1.949 -1.871 1.00 0.27 H new ATOM 0 HA SER A 4 2.597 -0.252 -0.076 1.00 0.30 H new ATOM 0 HB2 SER A 4 4.655 0.439 -1.495 1.00 0.41 H new ATOM 0 HB3 SER A 4 4.960 1.626 -0.244 1.00 0.41 H new ATOM 0 HG SER A 4 6.030 -0.384 0.174 1.00 1.40 H new ATOM 67 N TYR A 5 1.475 1.298 1.635 1.00 0.23 N ATOM 68 CA TYR A 5 0.950 1.954 2.811 1.00 0.23 C ATOM 69 C TYR A 5 1.664 1.408 4.058 1.00 0.19 C ATOM 70 O TYR A 5 2.831 1.031 4.021 1.00 0.18 O ATOM 71 CB TYR A 5 -0.573 1.738 2.809 1.00 0.34 C ATOM 72 CG TYR A 5 -1.354 2.706 3.680 1.00 0.42 C ATOM 73 CD1 TYR A 5 -1.206 4.092 3.486 1.00 1.87 C ATOM 74 CD2 TYR A 5 -2.223 2.231 4.683 1.00 2.16 C ATOM 75 CE1 TYR A 5 -1.904 5.003 4.297 1.00 1.86 C ATOM 76 CE2 TYR A 5 -2.925 3.136 5.499 1.00 2.24 C ATOM 77 CZ TYR A 5 -2.765 4.529 5.310 1.00 0.67 C ATOM 78 OH TYR A 5 -3.437 5.424 6.087 1.00 0.81 O ATOM 0 H TYR A 5 0.815 0.641 1.220 1.00 0.23 H new ATOM 0 HA TYR A 5 1.134 3.028 2.815 1.00 0.23 H new ATOM 0 HB2 TYR A 5 -0.936 1.819 1.784 1.00 0.34 H new ATOM 0 HB3 TYR A 5 -0.782 0.721 3.142 1.00 0.34 H new ATOM 0 HD1 TYR A 5 -0.552 4.458 2.709 1.00 1.87 H new ATOM 0 HD2 TYR A 5 -2.350 1.168 4.825 1.00 2.16 H new ATOM 0 HE1 TYR A 5 -1.782 6.065 4.145 1.00 1.86 H new ATOM 0 HE2 TYR A 5 -3.586 2.768 6.270 1.00 2.24 H new ATOM 0 HH TYR A 5 -3.990 4.942 6.737 1.00 0.81 H new ATOM 88 N GLY A 6 0.952 1.258 5.170 1.00 0.24 N ATOM 89 CA GLY A 6 1.489 0.584 6.349 1.00 0.22 C ATOM 90 C GLY A 6 1.585 -0.937 6.173 1.00 0.26 C ATOM 91 O GLY A 6 1.769 -1.653 7.154 1.00 0.53 O ATOM 0 H GLY A 6 -0.004 1.596 5.280 1.00 0.24 H new ATOM 0 HA2 GLY A 6 2.479 0.983 6.570 1.00 0.22 H new ATOM 0 HA3 GLY A 6 0.857 0.806 7.208 1.00 0.22 H new ATOM 95 N LEU A 7 1.444 -1.448 4.947 1.00 0.23 N ATOM 96 CA LEU A 7 1.596 -2.841 4.584 1.00 0.26 C ATOM 97 C LEU A 7 2.062 -2.877 3.127 1.00 0.24 C ATOM 98 O LEU A 7 2.486 -1.862 2.575 1.00 0.32 O ATOM 99 CB LEU A 7 0.280 -3.609 4.824 1.00 0.44 C ATOM 100 CG LEU A 7 -0.875 -3.187 3.895 1.00 0.53 C ATOM 101 CD1 LEU A 7 -1.676 -4.421 3.471 1.00 0.71 C ATOM 102 CD2 LEU A 7 -1.824 -2.207 4.589 1.00 0.62 C ATOM 0 H LEU A 7 1.208 -0.862 4.146 1.00 0.23 H new ATOM 0 HA LEU A 7 2.339 -3.342 5.204 1.00 0.26 H new ATOM 0 HB2 LEU A 7 0.465 -4.675 4.694 1.00 0.44 H new ATOM 0 HB3 LEU A 7 -0.029 -3.463 5.859 1.00 0.44 H new ATOM 0 HG LEU A 7 -0.436 -2.697 3.026 1.00 0.53 H new ATOM 0 HD11 LEU A 7 -2.491 -4.118 2.814 1.00 0.71 H new ATOM 0 HD12 LEU A 7 -1.023 -5.115 2.942 1.00 0.71 H new ATOM 0 HD13 LEU A 7 -2.085 -4.911 4.355 1.00 0.71 H new ATOM 0 HD21 LEU A 7 -2.626 -1.931 3.905 1.00 0.62 H new ATOM 0 HD22 LEU A 7 -2.249 -2.678 5.475 1.00 0.62 H new ATOM 0 HD23 LEU A 7 -1.273 -1.313 4.882 1.00 0.62 H new ATOM 114 N ARG A 8 1.977 -4.049 2.499 1.00 0.30 N ATOM 115 CA ARG A 8 2.421 -4.263 1.130 1.00 0.37 C ATOM 116 C ARG A 8 1.791 -3.260 0.156 1.00 0.29 C ATOM 117 O ARG A 8 0.666 -2.806 0.371 1.00 0.26 O ATOM 118 CB ARG A 8 2.098 -5.707 0.713 1.00 0.53 C ATOM 119 CG ARG A 8 0.585 -6.001 0.775 1.00 0.81 C ATOM 120 CD ARG A 8 0.075 -6.719 -0.484 1.00 1.30 C ATOM 121 NE ARG A 8 -1.303 -6.325 -0.824 1.00 1.15 N ATOM 122 CZ ARG A 8 -2.035 -6.893 -1.792 1.00 1.95 C ATOM 123 NH1 ARG A 8 -1.544 -7.921 -2.485 1.00 2.98 N ATOM 124 NH2 ARG A 8 -3.251 -6.429 -2.076 1.00 2.09 N ATOM 0 H ARG A 8 1.592 -4.886 2.937 1.00 0.30 H new ATOM 0 HA ARG A 8 3.498 -4.102 1.090 1.00 0.37 H new ATOM 0 HB2 ARG A 8 2.460 -5.881 -0.300 1.00 0.53 H new ATOM 0 HB3 ARG A 8 2.629 -6.400 1.365 1.00 0.53 H new ATOM 0 HG2 ARG A 8 0.373 -6.614 1.651 1.00 0.81 H new ATOM 0 HG3 ARG A 8 0.041 -5.065 0.902 1.00 0.81 H new ATOM 0 HD2 ARG A 8 0.734 -6.493 -1.322 1.00 1.30 H new ATOM 0 HD3 ARG A 8 0.116 -7.797 -0.328 1.00 1.30 H new ATOM 0 HE ARG A 8 -1.728 -5.569 -0.287 1.00 1.15 H new ATOM 0 HH11 ARG A 8 -0.610 -8.276 -2.278 1.00 2.98 H new ATOM 0 HH12 ARG A 8 -2.102 -8.353 -3.222 1.00 2.98 H new ATOM 0 HH21 ARG A 8 -3.629 -5.637 -1.556 1.00 2.09 H new ATOM 0 HH22 ARG A 8 -3.804 -6.865 -2.814 1.00 2.09 H new ATOM 138 N PRO A 9 2.461 -2.965 -0.965 1.00 0.33 N ATOM 139 CA PRO A 9 1.866 -2.167 -2.013 1.00 0.38 C ATOM 140 C PRO A 9 0.722 -2.943 -2.653 1.00 0.53 C ATOM 141 O PRO A 9 0.928 -3.814 -3.494 1.00 1.13 O ATOM 142 CB PRO A 9 2.990 -1.838 -2.993 1.00 0.46 C ATOM 143 CG PRO A 9 4.005 -2.960 -2.775 1.00 0.49 C ATOM 144 CD PRO A 9 3.810 -3.370 -1.315 1.00 0.44 C ATOM 0 HA PRO A 9 1.431 -1.239 -1.643 1.00 0.38 H new ATOM 0 HB2 PRO A 9 2.631 -1.818 -4.022 1.00 0.46 H new ATOM 0 HB3 PRO A 9 3.425 -0.860 -2.789 1.00 0.46 H new ATOM 0 HG2 PRO A 9 3.824 -3.796 -3.450 1.00 0.49 H new ATOM 0 HG3 PRO A 9 5.023 -2.616 -2.959 1.00 0.49 H new ATOM 0 HD2 PRO A 9 3.940 -4.445 -1.191 1.00 0.44 H new ATOM 0 HD3 PRO A 9 4.543 -2.884 -0.671 1.00 0.44 H new ATOM 152 N GLY A 10 -0.494 -2.625 -2.226 1.00 0.64 N ATOM 153 CA GLY A 10 -1.708 -3.194 -2.775 1.00 0.73 C ATOM 154 C GLY A 10 -2.878 -2.811 -1.885 1.00 0.86 C ATOM 155 O GLY A 10 -3.652 -3.674 -1.476 1.00 1.05 O ATOM 0 H GLY A 10 -0.662 -1.954 -1.477 1.00 0.64 H new ATOM 0 HA2 GLY A 10 -1.870 -2.829 -3.789 1.00 0.73 H new ATOM 0 HA3 GLY A 10 -1.621 -4.279 -2.837 1.00 0.73 H new HETATM 159 N NH2 A 11 -2.984 -1.528 -1.545 1.00 0.91 N TER 162 NH2 A 11