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= -0.0702 (180deg=-0.0702) USER MOD Single : A 2 HIS : no HD1:sc= -0.955 X(o=-0.95,f=-0.87) USER MOD Single : A 4 SER OG : rot -0:sc= 0.975 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -4.818 5.787 -3.033 1.00 1.79 N HETATM 2 CA PCA A 1 -5.773 4.699 -2.888 1.00 0.87 C HETATM 3 CB PCA A 1 -6.917 5.022 -3.874 1.00 2.86 C HETATM 4 CG PCA A 1 -6.352 6.133 -4.767 1.00 3.56 C HETATM 5 CD PCA A 1 -5.138 6.628 -4.009 1.00 2.79 C HETATM 6 OE PCA A 1 -4.543 7.668 -4.274 1.00 4.40 O HETATM 7 C PCA A 1 -5.162 3.320 -3.154 1.00 0.70 C HETATM 8 O PCA A 1 -5.873 2.320 -3.091 1.00 0.82 O HETATM 0 H2 PCA A 1 -5.292 6.693 -2.841 1.00 1.79 H new HETATM 0 HA PCA A 1 -6.128 4.635 -1.859 1.00 0.87 H new HETATM 0 HB2 PCA A 1 -7.196 4.146 -4.459 1.00 2.86 H new HETATM 0 HB3 PCA A 1 -7.813 5.352 -3.348 1.00 2.86 H new HETATM 0 HG2 PCA A 1 -6.081 5.754 -5.752 1.00 3.56 H new HETATM 0 HG3 PCA A 1 -7.079 6.930 -4.921 1.00 3.56 H new ATOM 15 N HIS A 2 -3.864 3.243 -3.456 1.00 0.50 N ATOM 16 CA HIS A 2 -3.204 2.002 -3.826 1.00 0.44 C ATOM 17 C HIS A 2 -1.718 2.320 -3.877 1.00 0.29 C ATOM 18 O HIS A 2 -1.199 2.762 -4.896 1.00 0.30 O ATOM 19 CB HIS A 2 -3.727 1.487 -5.181 1.00 0.52 C ATOM 20 CG HIS A 2 -2.979 0.318 -5.788 1.00 0.55 C ATOM 21 ND1 HIS A 2 -3.158 -0.152 -7.070 1.00 0.68 N ATOM 22 CD2 HIS A 2 -2.004 -0.449 -5.206 1.00 0.63 C ATOM 23 CE1 HIS A 2 -2.305 -1.175 -7.252 1.00 0.69 C ATOM 24 NE2 HIS A 2 -1.587 -1.398 -6.140 1.00 0.69 N ATOM 0 H HIS A 2 -3.241 4.051 -3.449 1.00 0.50 H new ATOM 0 HA HIS A 2 -3.405 1.207 -3.108 1.00 0.44 H new ATOM 0 HB2 HIS A 2 -4.771 1.198 -5.058 1.00 0.52 H new ATOM 0 HB3 HIS A 2 -3.706 2.313 -5.892 1.00 0.52 H new ATOM 0 HD2 HIS A 2 -1.625 -0.338 -4.201 1.00 0.63 H new ATOM 0 HE1 HIS A 2 -2.210 -1.740 -8.168 1.00 0.69 H new ATOM 0 HE2 HIS A 2 -0.877 -2.118 -6.005 1.00 0.69 H new ATOM 32 N TRP A 3 -1.036 2.126 -2.755 1.00 0.23 N ATOM 33 CA TRP A 3 0.385 2.372 -2.641 1.00 0.20 C ATOM 34 C TRP A 3 0.933 1.468 -1.550 1.00 0.21 C ATOM 35 O TRP A 3 0.172 0.721 -0.928 1.00 0.29 O ATOM 36 CB TRP A 3 0.604 3.879 -2.426 1.00 0.21 C ATOM 37 CG TRP A 3 1.325 4.351 -1.207 1.00 0.27 C ATOM 38 CD1 TRP A 3 0.763 4.682 -0.026 1.00 0.29 C ATOM 39 CD2 TRP A 3 2.749 4.588 -1.049 1.00 0.39 C ATOM 40 NE1 TRP A 3 1.744 5.122 0.841 1.00 0.36 N ATOM 41 CE2 TRP A 3 2.994 5.088 0.259 1.00 0.43 C ATOM 42 CE3 TRP A 3 3.856 4.386 -1.887 1.00 0.53 C ATOM 43 CZ2 TRP A 3 4.289 5.383 0.714 1.00 0.57 C ATOM 44 CZ3 TRP A 3 5.159 4.698 -1.456 1.00 0.70 C ATOM 45 CH2 TRP A 3 5.377 5.189 -0.156 1.00 0.71 C ATOM 0 H TRP A 3 -1.464 1.790 -1.893 1.00 0.23 H new ATOM 0 HA TRP A 3 0.941 2.123 -3.545 1.00 0.20 H new ATOM 0 HB2 TRP A 3 1.146 4.257 -3.293 1.00 0.21 H new ATOM 0 HB3 TRP A 3 -0.376 4.355 -2.430 1.00 0.21 H new ATOM 0 HD1 TRP A 3 -0.290 4.614 0.205 1.00 0.29 H new ATOM 0 HE1 TRP A 3 1.566 5.434 1.796 1.00 0.36 H new ATOM 0 HE3 TRP A 3 3.706 3.985 -2.878 1.00 0.53 H new ATOM 0 HZ2 TRP A 3 4.447 5.753 1.716 1.00 0.57 H new ATOM 0 HZ3 TRP A 3 5.995 4.560 -2.126 1.00 0.70 H new ATOM 0 HH2 TRP A 3 6.380 5.417 0.174 1.00 0.71 H new ATOM 56 N SER A 4 2.247 1.500 -1.342 1.00 0.26 N ATOM 57 CA SER A 4 2.857 0.841 -0.205 1.00 0.28 C ATOM 58 C SER A 4 2.545 1.656 1.037 1.00 0.22 C ATOM 59 O SER A 4 3.356 2.468 1.475 1.00 0.27 O ATOM 60 CB SER A 4 4.365 0.648 -0.391 1.00 0.38 C ATOM 61 OG SER A 4 4.989 1.860 -0.739 1.00 2.52 O ATOM 0 H SER A 4 2.907 1.980 -1.953 1.00 0.26 H new ATOM 0 HA SER A 4 2.442 -0.162 -0.103 1.00 0.28 H new ATOM 0 HB2 SER A 4 4.802 0.261 0.530 1.00 0.38 H new ATOM 0 HB3 SER A 4 4.547 -0.095 -1.167 1.00 0.38 H new ATOM 0 HG SER A 4 4.316 2.571 -0.793 1.00 2.52 H new ATOM 67 N TYR A 5 1.337 1.457 1.555 1.00 0.20 N ATOM 68 CA TYR A 5 0.841 2.109 2.743 1.00 0.20 C ATOM 69 C TYR A 5 1.565 1.506 3.955 1.00 0.17 C ATOM 70 O TYR A 5 2.708 1.069 3.861 1.00 0.16 O ATOM 71 CB TYR A 5 -0.684 1.926 2.758 1.00 0.29 C ATOM 72 CG TYR A 5 -1.429 2.921 3.630 1.00 0.37 C ATOM 73 CD1 TYR A 5 -1.302 4.299 3.375 1.00 1.59 C ATOM 74 CD2 TYR A 5 -2.252 2.477 4.683 1.00 1.61 C ATOM 75 CE1 TYR A 5 -1.982 5.238 4.169 1.00 1.63 C ATOM 76 CE2 TYR A 5 -2.932 3.411 5.485 1.00 1.65 C ATOM 77 CZ TYR A 5 -2.803 4.795 5.232 1.00 0.62 C ATOM 78 OH TYR A 5 -3.476 5.686 6.011 1.00 0.76 O ATOM 0 H TYR A 5 0.662 0.815 1.140 1.00 0.20 H new ATOM 0 HA TYR A 5 1.038 3.181 2.770 1.00 0.20 H new ATOM 0 HB2 TYR A 5 -1.057 2.006 1.737 1.00 0.29 H new ATOM 0 HB3 TYR A 5 -0.913 0.918 3.102 1.00 0.29 H new ATOM 0 HD1 TYR A 5 -0.677 4.638 2.562 1.00 1.59 H new ATOM 0 HD2 TYR A 5 -2.361 1.420 4.875 1.00 1.61 H new ATOM 0 HE1 TYR A 5 -1.878 6.294 3.968 1.00 1.63 H new ATOM 0 HE2 TYR A 5 -3.555 3.069 6.298 1.00 1.65 H new ATOM 0 HH TYR A 5 -3.991 5.203 6.691 1.00 0.76 H new ATOM 88 N GLY A 6 0.900 1.388 5.098 1.00 0.21 N ATOM 89 CA GLY A 6 1.482 0.714 6.255 1.00 0.18 C ATOM 90 C GLY A 6 1.443 -0.815 6.136 1.00 0.22 C ATOM 91 O GLY A 6 1.268 -1.493 7.143 1.00 0.46 O ATOM 0 H GLY A 6 -0.042 1.749 5.250 1.00 0.21 H new ATOM 0 HA2 GLY A 6 2.516 1.038 6.376 1.00 0.18 H new ATOM 0 HA3 GLY A 6 0.946 1.017 7.154 1.00 0.18 H new ATOM 95 N LEU A 7 1.577 -1.369 4.925 1.00 0.19 N ATOM 96 CA LEU A 7 1.612 -2.790 4.632 1.00 0.25 C ATOM 97 C LEU A 7 2.104 -2.945 3.188 1.00 0.23 C ATOM 98 O LEU A 7 2.717 -2.037 2.630 1.00 0.30 O ATOM 99 CB LEU A 7 0.228 -3.428 4.869 1.00 0.41 C ATOM 100 CG LEU A 7 -0.872 -2.912 3.922 1.00 0.49 C ATOM 101 CD1 LEU A 7 -1.821 -4.057 3.556 1.00 0.69 C ATOM 102 CD2 LEU A 7 -1.695 -1.794 4.564 1.00 0.58 C ATOM 0 H LEU A 7 1.668 -0.799 4.084 1.00 0.19 H new ATOM 0 HA LEU A 7 2.295 -3.318 5.298 1.00 0.25 H new ATOM 0 HB2 LEU A 7 0.313 -4.509 4.755 1.00 0.41 H new ATOM 0 HB3 LEU A 7 -0.076 -3.239 5.899 1.00 0.41 H new ATOM 0 HG LEU A 7 -0.377 -2.519 3.034 1.00 0.49 H new ATOM 0 HD11 LEU A 7 -2.597 -3.686 2.886 1.00 0.69 H new ATOM 0 HD12 LEU A 7 -1.261 -4.849 3.059 1.00 0.69 H new ATOM 0 HD13 LEU A 7 -2.282 -4.451 4.462 1.00 0.69 H new ATOM 0 HD21 LEU A 7 -2.460 -1.457 3.864 1.00 0.58 H new ATOM 0 HD22 LEU A 7 -2.171 -2.167 5.470 1.00 0.58 H new ATOM 0 HD23 LEU A 7 -1.041 -0.959 4.816 1.00 0.58 H new ATOM 114 N ARG A 8 1.834 -4.096 2.575 1.00 0.30 N ATOM 115 CA ARG A 8 2.242 -4.389 1.207 1.00 0.35 C ATOM 116 C ARG A 8 1.763 -3.318 0.223 1.00 0.27 C ATOM 117 O ARG A 8 0.670 -2.773 0.382 1.00 0.27 O ATOM 118 CB ARG A 8 1.718 -5.777 0.793 1.00 0.52 C ATOM 119 CG ARG A 8 0.188 -5.890 0.957 1.00 0.87 C ATOM 120 CD ARG A 8 -0.507 -6.546 -0.244 1.00 1.28 C ATOM 121 NE ARG A 8 -1.900 -6.079 -0.375 1.00 1.21 N ATOM 122 CZ ARG A 8 -2.961 -6.474 0.339 1.00 1.86 C ATOM 123 NH1 ARG A 8 -2.835 -7.412 1.279 1.00 2.67 N ATOM 124 NH2 ARG A 8 -4.150 -5.921 0.108 1.00 2.20 N ATOM 0 H ARG A 8 1.321 -4.857 3.020 1.00 0.30 H new ATOM 0 HA ARG A 8 3.332 -4.388 1.175 1.00 0.35 H new ATOM 0 HB2 ARG A 8 1.987 -5.971 -0.245 1.00 0.52 H new ATOM 0 HB3 ARG A 8 2.205 -6.543 1.397 1.00 0.52 H new ATOM 0 HG2 ARG A 8 -0.032 -6.468 1.855 1.00 0.87 H new ATOM 0 HG3 ARG A 8 -0.228 -4.894 1.109 1.00 0.87 H new ATOM 0 HD2 ARG A 8 0.044 -6.316 -1.156 1.00 1.28 H new ATOM 0 HD3 ARG A 8 -0.493 -7.630 -0.128 1.00 1.28 H new ATOM 0 HE ARG A 8 -2.075 -5.375 -1.092 1.00 1.21 H new ATOM 0 HH11 ARG A 8 -1.924 -7.835 1.459 1.00 2.67 H new ATOM 0 HH12 ARG A 8 -3.649 -7.706 1.818 1.00 2.67 H new ATOM 0 HH21 ARG A 8 -4.247 -5.202 -0.609 1.00 2.20 H new ATOM 0 HH22 ARG A 8 -4.963 -6.217 0.648 1.00 2.20 H new ATOM 138 N PRO A 9 2.524 -3.060 -0.850 1.00 0.31 N ATOM 139 CA PRO A 9 2.014 -2.285 -1.956 1.00 0.36 C ATOM 140 C PRO A 9 0.893 -3.064 -2.625 1.00 0.52 C ATOM 141 O PRO A 9 1.131 -4.033 -3.341 1.00 1.16 O ATOM 142 CB PRO A 9 3.185 -2.030 -2.904 1.00 0.41 C ATOM 143 CG PRO A 9 4.255 -3.047 -2.501 1.00 0.49 C ATOM 144 CD PRO A 9 3.852 -3.573 -1.119 1.00 0.38 C ATOM 0 HA PRO A 9 1.600 -1.329 -1.637 1.00 0.36 H new ATOM 0 HB2 PRO A 9 2.886 -2.163 -3.944 1.00 0.41 H new ATOM 0 HB3 PRO A 9 3.555 -1.009 -2.807 1.00 0.41 H new ATOM 0 HG2 PRO A 9 4.311 -3.860 -3.225 1.00 0.49 H new ATOM 0 HG3 PRO A 9 5.240 -2.582 -2.468 1.00 0.49 H new ATOM 0 HD2 PRO A 9 3.857 -4.663 -1.103 1.00 0.38 H new ATOM 0 HD3 PRO A 9 4.557 -3.240 -0.357 1.00 0.38 H new ATOM 152 N GLY A 10 -0.340 -2.648 -2.363 1.00 0.59 N ATOM 153 CA GLY A 10 -1.512 -3.244 -2.970 1.00 0.66 C ATOM 154 C GLY A 10 -2.727 -2.889 -2.135 1.00 0.79 C ATOM 155 O GLY A 10 -3.430 -3.782 -1.665 1.00 0.96 O ATOM 0 H GLY A 10 -0.550 -1.884 -1.720 1.00 0.59 H new ATOM 0 HA2 GLY A 10 -1.635 -2.880 -3.990 1.00 0.66 H new ATOM 0 HA3 GLY A 10 -1.398 -4.326 -3.029 1.00 0.66 H new HETATM 159 N NH2 A 11 -2.943 -1.594 -1.902 1.00 0.88 N TER 162 NH2 A 11