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= -0.61 X(o=-0.61,f=-0.13) USER MOD Single : A 4 SER OG : rot -14:sc= 0.0105 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -6.629 5.239 -3.509 1.00 1.22 N HETATM 2 CA PCA A 1 -5.251 5.033 -3.101 1.00 0.59 C HETATM 3 CB PCA A 1 -5.214 5.352 -1.596 1.00 1.49 C HETATM 4 CG PCA A 1 -6.688 5.376 -1.176 1.00 2.00 C HETATM 5 CD PCA A 1 -7.445 5.462 -2.486 1.00 1.76 C HETATM 6 OE PCA A 1 -8.647 5.693 -2.568 1.00 2.65 O HETATM 7 C PCA A 1 -4.813 3.600 -3.398 1.00 0.55 C HETATM 8 O PCA A 1 -5.624 2.678 -3.392 1.00 0.66 O HETATM 0 H2 PCA A 1 -6.910 6.218 -3.300 1.00 1.22 H new HETATM 0 HA PCA A 1 -4.558 5.673 -3.647 1.00 0.59 H new HETATM 0 HB2 PCA A 1 -4.655 4.597 -1.043 1.00 1.49 H new HETATM 0 HB3 PCA A 1 -4.730 6.310 -1.404 1.00 1.49 H new HETATM 0 HG2 PCA A 1 -6.958 4.479 -0.618 1.00 2.00 H new HETATM 0 HG3 PCA A 1 -6.905 6.229 -0.533 1.00 2.00 H new ATOM 15 N HIS A 2 -3.519 3.416 -3.659 1.00 0.42 N ATOM 16 CA HIS A 2 -2.927 2.138 -4.008 1.00 0.44 C ATOM 17 C HIS A 2 -1.429 2.379 -3.973 1.00 0.34 C ATOM 18 O HIS A 2 -0.826 2.802 -4.955 1.00 0.35 O ATOM 19 CB HIS A 2 -3.398 1.672 -5.397 1.00 0.55 C ATOM 20 CG HIS A 2 -2.686 0.458 -5.954 1.00 0.61 C ATOM 21 ND1 HIS A 2 -2.734 0.047 -7.268 1.00 0.66 N ATOM 22 CD2 HIS A 2 -1.871 -0.418 -5.282 1.00 0.69 C ATOM 23 CE1 HIS A 2 -1.960 -1.046 -7.381 1.00 0.74 C ATOM 24 NE2 HIS A 2 -1.419 -1.370 -6.196 1.00 0.77 N ATOM 0 H HIS A 2 -2.840 4.177 -3.631 1.00 0.42 H new ATOM 0 HA HIS A 2 -3.221 1.345 -3.320 1.00 0.44 H new ATOM 0 HB2 HIS A 2 -4.465 1.454 -5.345 1.00 0.55 H new ATOM 0 HB3 HIS A 2 -3.275 2.497 -6.099 1.00 0.55 H new ATOM 0 HD2 HIS A 2 -1.623 -0.378 -4.232 1.00 0.69 H new ATOM 0 HE1 HIS A 2 -1.796 -1.589 -8.300 1.00 0.74 H new ATOM 0 HE2 HIS A 2 -0.800 -2.157 -6.002 1.00 0.77 H new ATOM 32 N TRP A 3 -0.836 2.173 -2.806 1.00 0.27 N ATOM 33 CA TRP A 3 0.576 2.388 -2.593 1.00 0.25 C ATOM 34 C TRP A 3 1.006 1.473 -1.462 1.00 0.23 C ATOM 35 O TRP A 3 0.177 0.805 -0.843 1.00 0.25 O ATOM 36 CB TRP A 3 0.826 3.888 -2.349 1.00 0.21 C ATOM 37 CG TRP A 3 1.538 4.314 -1.104 1.00 0.25 C ATOM 38 CD1 TRP A 3 0.944 4.661 0.057 1.00 0.25 C ATOM 39 CD2 TRP A 3 2.971 4.456 -0.875 1.00 0.36 C ATOM 40 NE1 TRP A 3 1.904 5.056 0.967 1.00 0.34 N ATOM 41 CE2 TRP A 3 3.175 4.952 0.444 1.00 0.40 C ATOM 42 CE3 TRP A 3 4.117 4.176 -1.645 1.00 0.48 C ATOM 43 CZ2 TRP A 3 4.456 5.184 0.967 1.00 0.52 C ATOM 44 CZ3 TRP A 3 5.408 4.399 -1.130 1.00 0.60 C ATOM 45 CH2 TRP A 3 5.579 4.904 0.171 1.00 0.61 C ATOM 0 H TRP A 3 -1.332 1.849 -1.976 1.00 0.27 H new ATOM 0 HA TRP A 3 1.186 2.134 -3.460 1.00 0.25 H new ATOM 0 HB2 TRP A 3 1.393 4.269 -3.198 1.00 0.21 H new ATOM 0 HB3 TRP A 3 -0.142 4.389 -2.362 1.00 0.21 H new ATOM 0 HD1 TRP A 3 -0.119 4.634 0.245 1.00 0.25 H new ATOM 0 HE1 TRP A 3 1.698 5.384 1.910 1.00 0.34 H new ATOM 0 HE3 TRP A 3 4.003 3.785 -2.645 1.00 0.48 H new ATOM 0 HZ2 TRP A 3 4.577 5.572 1.967 1.00 0.52 H new ATOM 0 HZ3 TRP A 3 6.273 4.181 -1.738 1.00 0.60 H new ATOM 0 HH2 TRP A 3 6.572 5.076 0.558 1.00 0.61 H new ATOM 56 N SER A 4 2.313 1.421 -1.235 1.00 0.27 N ATOM 57 CA SER A 4 2.907 0.729 -0.111 1.00 0.28 C ATOM 58 C SER A 4 2.586 1.515 1.147 1.00 0.21 C ATOM 59 O SER A 4 3.387 2.312 1.621 1.00 0.23 O ATOM 60 CB SER A 4 4.416 0.540 -0.299 1.00 0.41 C ATOM 61 OG SER A 4 4.840 -0.592 0.435 1.00 1.45 O ATOM 0 H SER A 4 2.998 1.870 -1.843 1.00 0.27 H new ATOM 0 HA SER A 4 2.490 -0.275 -0.030 1.00 0.28 H new ATOM 0 HB2 SER A 4 4.649 0.411 -1.356 1.00 0.41 H new ATOM 0 HB3 SER A 4 4.950 1.428 0.039 1.00 0.41 H new ATOM 0 HG SER A 4 4.133 -0.862 1.058 1.00 1.45 H new ATOM 67 N TYR A 5 1.375 1.303 1.648 1.00 0.20 N ATOM 68 CA TYR A 5 0.848 1.959 2.823 1.00 0.22 C ATOM 69 C TYR A 5 1.578 1.413 4.059 1.00 0.19 C ATOM 70 O TYR A 5 2.749 1.052 4.010 1.00 0.15 O ATOM 71 CB TYR A 5 -0.671 1.731 2.826 1.00 0.34 C ATOM 72 CG TYR A 5 -1.453 2.696 3.698 1.00 0.45 C ATOM 73 CD1 TYR A 5 -1.316 4.082 3.498 1.00 1.83 C ATOM 74 CD2 TYR A 5 -2.318 2.214 4.699 1.00 2.21 C ATOM 75 CE1 TYR A 5 -2.026 4.988 4.303 1.00 1.82 C ATOM 76 CE2 TYR A 5 -3.033 3.115 5.509 1.00 2.30 C ATOM 77 CZ TYR A 5 -2.888 4.509 5.313 1.00 0.72 C ATOM 78 OH TYR A 5 -3.577 5.400 6.080 1.00 0.87 O ATOM 0 H TYR A 5 0.716 0.647 1.228 1.00 0.20 H new ATOM 0 HA TYR A 5 1.015 3.036 2.830 1.00 0.22 H new ATOM 0 HB2 TYR A 5 -1.039 1.807 1.803 1.00 0.34 H new ATOM 0 HB3 TYR A 5 -0.872 0.714 3.162 1.00 0.34 H new ATOM 0 HD1 TYR A 5 -0.662 4.451 2.722 1.00 1.83 H new ATOM 0 HD2 TYR A 5 -2.433 1.150 4.845 1.00 2.21 H new ATOM 0 HE1 TYR A 5 -1.912 6.051 4.149 1.00 1.82 H new ATOM 0 HE2 TYR A 5 -3.692 2.743 6.280 1.00 2.30 H new ATOM 0 HH TYR A 5 -4.128 4.915 6.729 1.00 0.87 H new ATOM 88 N GLY A 6 0.877 1.235 5.174 1.00 0.26 N ATOM 89 CA GLY A 6 1.451 0.570 6.341 1.00 0.23 C ATOM 90 C GLY A 6 1.587 -0.948 6.158 1.00 0.26 C ATOM 91 O GLY A 6 1.690 -1.669 7.146 1.00 0.50 O ATOM 0 H GLY A 6 -0.088 1.541 5.295 1.00 0.26 H new ATOM 0 HA2 GLY A 6 2.433 0.995 6.548 1.00 0.23 H new ATOM 0 HA3 GLY A 6 0.826 0.771 7.211 1.00 0.23 H new ATOM 95 N LEU A 7 1.561 -1.450 4.919 1.00 0.22 N ATOM 96 CA LEU A 7 1.752 -2.840 4.564 1.00 0.31 C ATOM 97 C LEU A 7 2.164 -2.879 3.088 1.00 0.26 C ATOM 98 O LEU A 7 2.628 -1.880 2.535 1.00 0.29 O ATOM 99 CB LEU A 7 0.478 -3.655 4.874 1.00 0.51 C ATOM 100 CG LEU A 7 -0.754 -3.269 4.033 1.00 0.59 C ATOM 101 CD1 LEU A 7 -1.584 -4.522 3.726 1.00 0.81 C ATOM 102 CD2 LEU A 7 -1.661 -2.277 4.766 1.00 0.68 C ATOM 0 H LEU A 7 1.397 -0.860 4.104 1.00 0.22 H new ATOM 0 HA LEU A 7 2.540 -3.306 5.156 1.00 0.31 H new ATOM 0 HB2 LEU A 7 0.692 -4.712 4.716 1.00 0.51 H new ATOM 0 HB3 LEU A 7 0.233 -3.533 5.929 1.00 0.51 H new ATOM 0 HG LEU A 7 -0.384 -2.804 3.119 1.00 0.59 H new ATOM 0 HD11 LEU A 7 -2.454 -4.245 3.131 1.00 0.81 H new ATOM 0 HD12 LEU A 7 -0.975 -5.234 3.169 1.00 0.81 H new ATOM 0 HD13 LEU A 7 -1.913 -4.978 4.660 1.00 0.81 H new ATOM 0 HD21 LEU A 7 -2.517 -2.033 4.137 1.00 0.68 H new ATOM 0 HD22 LEU A 7 -2.011 -2.723 5.697 1.00 0.68 H new ATOM 0 HD23 LEU A 7 -1.102 -1.368 4.987 1.00 0.68 H new ATOM 114 N ARG A 8 2.001 -4.037 2.449 1.00 0.33 N ATOM 115 CA ARG A 8 2.363 -4.257 1.056 1.00 0.38 C ATOM 116 C ARG A 8 1.745 -3.210 0.126 1.00 0.32 C ATOM 117 O ARG A 8 0.642 -2.725 0.386 1.00 0.29 O ATOM 118 CB ARG A 8 1.926 -5.671 0.629 1.00 0.53 C ATOM 119 CG ARG A 8 0.418 -5.897 0.855 1.00 0.81 C ATOM 120 CD ARG A 8 -0.317 -6.367 -0.404 1.00 1.32 C ATOM 121 NE ARG A 8 -1.762 -6.110 -0.291 1.00 1.14 N ATOM 122 CZ ARG A 8 -2.654 -6.792 0.435 1.00 1.70 C ATOM 123 NH1 ARG A 8 -2.287 -7.881 1.113 1.00 2.32 N ATOM 124 NH2 ARG A 8 -3.912 -6.359 0.473 1.00 2.17 N ATOM 0 H ARG A 8 1.605 -4.863 2.898 1.00 0.33 H new ATOM 0 HA ARG A 8 3.446 -4.161 0.973 1.00 0.38 H new ATOM 0 HB2 ARG A 8 2.162 -5.822 -0.424 1.00 0.53 H new ATOM 0 HB3 ARG A 8 2.493 -6.412 1.192 1.00 0.53 H new ATOM 0 HG2 ARG A 8 0.282 -6.636 1.644 1.00 0.81 H new ATOM 0 HG3 ARG A 8 -0.033 -4.969 1.206 1.00 0.81 H new ATOM 0 HD2 ARG A 8 0.082 -5.851 -1.277 1.00 1.32 H new ATOM 0 HD3 ARG A 8 -0.143 -7.432 -0.556 1.00 1.32 H new ATOM 0 HE ARG A 8 -2.124 -5.322 -0.828 1.00 1.14 H new ATOM 0 HH11 ARG A 8 -1.319 -8.200 1.080 1.00 2.32 H new ATOM 0 HH12 ARG A 8 -2.975 -8.395 1.664 1.00 2.32 H new ATOM 0 HH21 ARG A 8 -4.179 -5.522 -0.045 1.00 2.17 H new ATOM 0 HH22 ARG A 8 -4.609 -6.864 1.020 1.00 2.17 H new ATOM 138 N PRO A 9 2.395 -2.916 -1.007 1.00 0.38 N ATOM 139 CA PRO A 9 1.801 -2.100 -2.040 1.00 0.44 C ATOM 140 C PRO A 9 0.666 -2.876 -2.693 1.00 0.56 C ATOM 141 O PRO A 9 0.863 -3.651 -3.623 1.00 1.16 O ATOM 142 CB PRO A 9 2.928 -1.756 -3.012 1.00 0.52 C ATOM 143 CG PRO A 9 3.884 -2.938 -2.863 1.00 0.57 C ATOM 144 CD PRO A 9 3.720 -3.362 -1.401 1.00 0.48 C ATOM 0 HA PRO A 9 1.363 -1.177 -1.660 1.00 0.44 H new ATOM 0 HB2 PRO A 9 2.563 -1.659 -4.035 1.00 0.52 H new ATOM 0 HB3 PRO A 9 3.409 -0.813 -2.754 1.00 0.52 H new ATOM 0 HG2 PRO A 9 3.627 -3.748 -3.545 1.00 0.57 H new ATOM 0 HG3 PRO A 9 4.912 -2.650 -3.083 1.00 0.57 H new ATOM 0 HD2 PRO A 9 3.817 -4.442 -1.294 1.00 0.48 H new ATOM 0 HD3 PRO A 9 4.488 -2.909 -0.774 1.00 0.48 H new ATOM 152 N GLY A 10 -0.534 -2.674 -2.164 1.00 0.65 N ATOM 153 CA GLY A 10 -1.750 -3.286 -2.652 1.00 0.75 C ATOM 154 C GLY A 10 -2.857 -2.909 -1.686 1.00 0.88 C ATOM 155 O GLY A 10 -3.507 -3.788 -1.114 1.00 1.09 O ATOM 0 H GLY A 10 -0.686 -2.062 -1.362 1.00 0.65 H new ATOM 0 HA2 GLY A 10 -1.981 -2.936 -3.658 1.00 0.75 H new ATOM 0 HA3 GLY A 10 -1.640 -4.369 -2.709 1.00 0.75 H new HETATM 159 N NH2 A 11 -3.006 -1.603 -1.456 1.00 0.90 N TER 162 NH2 A 11