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= -0.0668 (180deg=-0.0668) USER MOD Single : A 2 HIS : no HD1:sc= -0.347 X(o=-0.35,f=-0.034) USER MOD Single : A 4 SER OG : rot 87:sc= 0.743 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -4.672 5.842 -3.034 1.00 1.92 N HETATM 2 CA PCA A 1 -5.705 4.827 -3.165 1.00 0.79 C HETATM 3 CB PCA A 1 -6.608 5.296 -4.324 1.00 3.01 C HETATM 4 CG PCA A 1 -5.868 6.489 -4.942 1.00 3.80 C HETATM 5 CD PCA A 1 -4.765 6.798 -3.949 1.00 3.05 C HETATM 6 OE PCA A 1 -4.064 7.804 -3.999 1.00 4.71 O HETATM 7 C PCA A 1 -5.150 3.422 -3.403 1.00 0.64 C HETATM 8 O PCA A 1 -5.917 2.465 -3.437 1.00 0.76 O HETATM 0 H2 PCA A 1 -5.115 6.769 -2.875 1.00 1.92 H new HETATM 0 HA PCA A 1 -6.262 4.732 -2.233 1.00 0.79 H new HETATM 0 HB2 PCA A 1 -6.757 4.502 -5.055 1.00 3.01 H new HETATM 0 HB3 PCA A 1 -7.595 5.587 -3.964 1.00 3.01 H new HETATM 0 HG2 PCA A 1 -5.463 6.241 -5.923 1.00 3.80 H new HETATM 0 HG3 PCA A 1 -6.532 7.343 -5.078 1.00 3.80 H new ATOM 15 N HIS A 2 -3.835 3.288 -3.580 1.00 0.46 N ATOM 16 CA HIS A 2 -3.189 2.031 -3.922 1.00 0.41 C ATOM 17 C HIS A 2 -1.698 2.322 -3.925 1.00 0.28 C ATOM 18 O HIS A 2 -1.141 2.779 -4.918 1.00 0.27 O ATOM 19 CB HIS A 2 -3.671 1.519 -5.294 1.00 0.50 C ATOM 20 CG HIS A 2 -2.858 0.391 -5.886 1.00 0.54 C ATOM 21 ND1 HIS A 2 -2.705 0.142 -7.232 1.00 0.65 N ATOM 22 CD2 HIS A 2 -2.135 -0.553 -5.207 1.00 0.61 C ATOM 23 CE1 HIS A 2 -1.901 -0.929 -7.356 1.00 0.76 C ATOM 24 NE2 HIS A 2 -1.534 -1.390 -6.148 1.00 0.72 N ATOM 0 H HIS A 2 -3.182 4.066 -3.487 1.00 0.46 H new ATOM 0 HA HIS A 2 -3.433 1.244 -3.208 1.00 0.41 H new ATOM 0 HB2 HIS A 2 -4.705 1.187 -5.197 1.00 0.50 H new ATOM 0 HB3 HIS A 2 -3.669 2.353 -5.996 1.00 0.50 H new ATOM 0 HD2 HIS A 2 -2.046 -0.635 -4.134 1.00 0.61 H new ATOM 0 HE1 HIS A 2 -1.593 -1.360 -8.297 1.00 0.76 H new ATOM 0 HE2 HIS A 2 -0.935 -2.193 -5.957 1.00 0.72 H new ATOM 32 N TRP A 3 -1.058 2.113 -2.781 1.00 0.24 N ATOM 33 CA TRP A 3 0.354 2.362 -2.616 1.00 0.21 C ATOM 34 C TRP A 3 0.848 1.492 -1.474 1.00 0.21 C ATOM 35 O TRP A 3 0.066 0.791 -0.828 1.00 0.23 O ATOM 36 CB TRP A 3 0.580 3.873 -2.417 1.00 0.23 C ATOM 37 CG TRP A 3 1.304 4.346 -1.195 1.00 0.29 C ATOM 38 CD1 TRP A 3 0.732 4.676 -0.018 1.00 0.32 C ATOM 39 CD2 TRP A 3 2.736 4.529 -1.002 1.00 0.39 C ATOM 40 NE1 TRP A 3 1.705 5.088 0.871 1.00 0.40 N ATOM 41 CE2 TRP A 3 2.966 5.005 0.318 1.00 0.44 C ATOM 42 CE3 TRP A 3 3.863 4.286 -1.809 1.00 0.49 C ATOM 43 CZ2 TRP A 3 4.259 5.236 0.814 1.00 0.54 C ATOM 44 CZ3 TRP A 3 5.166 4.510 -1.325 1.00 0.61 C ATOM 45 CH2 TRP A 3 5.364 4.979 -0.014 1.00 0.62 C ATOM 0 H TRP A 3 -1.515 1.763 -1.939 1.00 0.24 H new ATOM 0 HA TRP A 3 0.936 2.092 -3.497 1.00 0.21 H new ATOM 0 HB2 TRP A 3 1.126 4.241 -3.286 1.00 0.23 H new ATOM 0 HB3 TRP A 3 -0.397 4.356 -2.427 1.00 0.23 H new ATOM 0 HD1 TRP A 3 -0.325 4.626 0.196 1.00 0.32 H new ATOM 0 HE1 TRP A 3 1.515 5.413 1.819 1.00 0.40 H new ATOM 0 HE3 TRP A 3 3.726 3.922 -2.816 1.00 0.49 H new ATOM 0 HZ2 TRP A 3 4.402 5.606 1.818 1.00 0.54 H new ATOM 0 HZ3 TRP A 3 6.017 4.321 -1.963 1.00 0.61 H new ATOM 0 HH2 TRP A 3 6.366 5.142 0.356 1.00 0.62 H new ATOM 56 N SER A 4 2.157 1.526 -1.267 1.00 0.27 N ATOM 57 CA SER A 4 2.860 0.894 -0.172 1.00 0.30 C ATOM 58 C SER A 4 2.524 1.627 1.117 1.00 0.21 C ATOM 59 O SER A 4 3.286 2.453 1.608 1.00 0.29 O ATOM 60 CB SER A 4 4.374 0.897 -0.454 1.00 0.49 C ATOM 61 OG SER A 4 4.639 1.152 -1.824 1.00 2.50 O ATOM 0 H SER A 4 2.787 2.024 -1.896 1.00 0.27 H new ATOM 0 HA SER A 4 2.548 -0.145 -0.068 1.00 0.30 H new ATOM 0 HB2 SER A 4 4.860 1.655 0.161 1.00 0.49 H new ATOM 0 HB3 SER A 4 4.801 -0.065 -0.171 1.00 0.49 H new ATOM 0 HG SER A 4 4.687 2.119 -1.973 1.00 2.50 H new ATOM 67 N TYR A 5 1.331 1.354 1.627 1.00 0.18 N ATOM 68 CA TYR A 5 0.801 1.990 2.807 1.00 0.22 C ATOM 69 C TYR A 5 1.563 1.461 4.034 1.00 0.17 C ATOM 70 O TYR A 5 2.728 1.088 3.962 1.00 0.14 O ATOM 71 CB TYR A 5 -0.709 1.716 2.834 1.00 0.36 C ATOM 72 CG TYR A 5 -1.494 2.690 3.695 1.00 0.46 C ATOM 73 CD1 TYR A 5 -1.443 4.065 3.400 1.00 1.47 C ATOM 74 CD2 TYR A 5 -2.245 2.240 4.798 1.00 1.77 C ATOM 75 CE1 TYR A 5 -2.115 4.993 4.213 1.00 1.51 C ATOM 76 CE2 TYR A 5 -2.914 3.163 5.622 1.00 1.82 C ATOM 77 CZ TYR A 5 -2.848 4.547 5.333 1.00 0.70 C ATOM 78 OH TYR A 5 -3.482 5.460 6.121 1.00 0.82 O ATOM 0 H TYR A 5 0.697 0.668 1.217 1.00 0.18 H new ATOM 0 HA TYR A 5 0.936 3.072 2.811 1.00 0.22 H new ATOM 0 HB2 TYR A 5 -1.094 1.755 1.815 1.00 0.36 H new ATOM 0 HB3 TYR A 5 -0.878 0.704 3.201 1.00 0.36 H new ATOM 0 HD1 TYR A 5 -0.883 4.409 2.543 1.00 1.47 H new ATOM 0 HD2 TYR A 5 -2.307 1.183 5.012 1.00 1.77 H new ATOM 0 HE1 TYR A 5 -2.071 6.047 3.981 1.00 1.51 H new ATOM 0 HE2 TYR A 5 -3.478 2.816 6.475 1.00 1.82 H new ATOM 0 HH TYR A 5 -3.944 4.997 6.851 1.00 0.82 H new ATOM 88 N GLY A 6 0.892 1.306 5.169 1.00 0.23 N ATOM 89 CA GLY A 6 1.479 0.634 6.325 1.00 0.20 C ATOM 90 C GLY A 6 1.574 -0.888 6.148 1.00 0.23 C ATOM 91 O GLY A 6 1.698 -1.606 7.137 1.00 0.48 O ATOM 0 H GLY A 6 -0.062 1.637 5.315 1.00 0.23 H new ATOM 0 HA2 GLY A 6 2.476 1.036 6.505 1.00 0.20 H new ATOM 0 HA3 GLY A 6 0.881 0.855 7.209 1.00 0.20 H new ATOM 95 N LEU A 7 1.494 -1.400 4.916 1.00 0.20 N ATOM 96 CA LEU A 7 1.630 -2.799 4.568 1.00 0.26 C ATOM 97 C LEU A 7 2.099 -2.860 3.111 1.00 0.24 C ATOM 98 O LEU A 7 2.554 -1.862 2.553 1.00 0.30 O ATOM 99 CB LEU A 7 0.304 -3.550 4.805 1.00 0.43 C ATOM 100 CG LEU A 7 -0.854 -3.095 3.895 1.00 0.50 C ATOM 101 CD1 LEU A 7 -1.709 -4.300 3.495 1.00 0.68 C ATOM 102 CD2 LEU A 7 -1.759 -2.085 4.608 1.00 0.58 C ATOM 0 H LEU A 7 1.324 -0.812 4.100 1.00 0.20 H new ATOM 0 HA LEU A 7 2.365 -3.298 5.200 1.00 0.26 H new ATOM 0 HB2 LEU A 7 0.472 -4.616 4.654 1.00 0.43 H new ATOM 0 HB3 LEU A 7 0.006 -3.418 5.845 1.00 0.43 H new ATOM 0 HG LEU A 7 -0.413 -2.626 3.015 1.00 0.50 H new ATOM 0 HD11 LEU A 7 -2.525 -3.970 2.852 1.00 0.68 H new ATOM 0 HD12 LEU A 7 -1.093 -5.021 2.958 1.00 0.68 H new ATOM 0 HD13 LEU A 7 -2.119 -4.768 4.390 1.00 0.68 H new ATOM 0 HD21 LEU A 7 -2.566 -1.784 3.940 1.00 0.58 H new ATOM 0 HD22 LEU A 7 -2.181 -2.543 5.503 1.00 0.58 H new ATOM 0 HD23 LEU A 7 -1.175 -1.209 4.890 1.00 0.58 H new ATOM 114 N ARG A 8 1.986 -4.032 2.485 1.00 0.31 N ATOM 115 CA ARG A 8 2.431 -4.251 1.116 1.00 0.37 C ATOM 116 C ARG A 8 1.812 -3.243 0.144 1.00 0.30 C ATOM 117 O ARG A 8 0.684 -2.793 0.351 1.00 0.27 O ATOM 118 CB ARG A 8 2.109 -5.692 0.679 1.00 0.54 C ATOM 119 CG ARG A 8 0.613 -6.020 0.835 1.00 0.79 C ATOM 120 CD ARG A 8 0.106 -7.043 -0.190 1.00 1.26 C ATOM 121 NE ARG A 8 -1.193 -6.628 -0.752 1.00 1.14 N ATOM 122 CZ ARG A 8 -2.012 -7.399 -1.477 1.00 1.74 C ATOM 123 NH1 ARG A 8 -1.697 -8.672 -1.717 1.00 2.42 N ATOM 124 NH2 ARG A 8 -3.146 -6.892 -1.961 1.00 2.00 N ATOM 0 H ARG A 8 1.579 -4.860 2.921 1.00 0.31 H new ATOM 0 HA ARG A 8 3.510 -4.102 1.091 1.00 0.37 H new ATOM 0 HB2 ARG A 8 2.404 -5.830 -0.361 1.00 0.54 H new ATOM 0 HB3 ARG A 8 2.698 -6.391 1.273 1.00 0.54 H new ATOM 0 HG2 ARG A 8 0.435 -6.404 1.840 1.00 0.79 H new ATOM 0 HG3 ARG A 8 0.035 -5.101 0.738 1.00 0.79 H new ATOM 0 HD2 ARG A 8 0.836 -7.151 -0.992 1.00 1.26 H new ATOM 0 HD3 ARG A 8 0.006 -8.019 0.284 1.00 1.26 H new ATOM 0 HE ARG A 8 -1.493 -5.670 -0.572 1.00 1.14 H new ATOM 0 HH11 ARG A 8 -0.829 -9.061 -1.348 1.00 2.42 H new ATOM 0 HH12 ARG A 8 -2.324 -9.257 -2.270 1.00 2.42 H new ATOM 0 HH21 ARG A 8 -3.388 -5.918 -1.778 1.00 2.00 H new ATOM 0 HH22 ARG A 8 -3.772 -7.478 -2.514 1.00 2.00 H new ATOM 138 N PRO A 9 2.496 -2.942 -0.969 1.00 0.34 N ATOM 139 CA PRO A 9 1.915 -2.148 -2.027 1.00 0.39 C ATOM 140 C PRO A 9 0.812 -2.951 -2.702 1.00 0.53 C ATOM 141 O PRO A 9 1.060 -3.771 -3.581 1.00 1.15 O ATOM 142 CB PRO A 9 3.059 -1.804 -2.978 1.00 0.47 C ATOM 143 CG PRO A 9 4.056 -2.943 -2.769 1.00 0.49 C ATOM 144 CD PRO A 9 3.842 -3.366 -1.314 1.00 0.44 C ATOM 0 HA PRO A 9 1.454 -1.228 -1.666 1.00 0.39 H new ATOM 0 HB2 PRO A 9 2.719 -1.754 -4.012 1.00 0.47 H new ATOM 0 HB3 PRO A 9 3.501 -0.836 -2.740 1.00 0.47 H new ATOM 0 HG2 PRO A 9 3.868 -3.768 -3.456 1.00 0.49 H new ATOM 0 HG3 PRO A 9 5.080 -2.612 -2.941 1.00 0.49 H new ATOM 0 HD2 PRO A 9 3.953 -4.444 -1.201 1.00 0.44 H new ATOM 0 HD3 PRO A 9 4.578 -2.899 -0.659 1.00 0.44 H new ATOM 152 N GLY A 10 -0.418 -2.723 -2.259 1.00 0.58 N ATOM 153 CA GLY A 10 -1.590 -3.363 -2.816 1.00 0.65 C ATOM 154 C GLY A 10 -2.774 -3.081 -1.911 1.00 0.76 C ATOM 155 O GLY A 10 -3.473 -4.011 -1.515 1.00 0.93 O ATOM 0 H GLY A 10 -0.626 -2.081 -1.494 1.00 0.58 H new ATOM 0 HA2 GLY A 10 -1.784 -2.987 -3.821 1.00 0.65 H new ATOM 0 HA3 GLY A 10 -1.428 -4.437 -2.903 1.00 0.65 H new HETATM 159 N NH2 A 11 -2.968 -1.813 -1.543 1.00 0.82 N TER 162 NH2 A 11