USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 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= -0.0774 (180deg=-0.0774) USER MOD Single : A 2 HIS : no HE2:sc= -0.905 K(o=-0.9,f=-3!) USER MOD Single : A 4 SER OG : rot -15:sc= 0.543 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -4.453 6.389 -2.959 1.00 2.25 N HETATM 2 CA PCA A 1 -5.563 5.500 -2.650 1.00 0.76 C HETATM 3 CB PCA A 1 -6.717 5.952 -3.568 1.00 2.53 C HETATM 4 CG PCA A 1 -6.048 6.858 -4.607 1.00 3.58 C HETATM 5 CD PCA A 1 -4.703 7.186 -3.992 1.00 3.24 C HETATM 6 OE PCA A 1 -3.959 8.069 -4.404 1.00 5.01 O HETATM 7 C PCA A 1 -5.217 4.022 -2.854 1.00 0.75 C HETATM 8 O PCA A 1 -6.073 3.166 -2.651 1.00 0.94 O HETATM 0 H2 PCA A 1 -4.744 7.375 -2.803 1.00 2.25 H new HETATM 0 HA PCA A 1 -5.832 5.568 -1.596 1.00 0.76 H new HETATM 0 HB2 PCA A 1 -7.206 5.100 -4.040 1.00 2.53 H new HETATM 0 HB3 PCA A 1 -7.483 6.488 -3.008 1.00 2.53 H new HETATM 0 HG2 PCA A 1 -5.936 6.352 -5.566 1.00 3.58 H new HETATM 0 HG3 PCA A 1 -6.635 7.759 -4.789 1.00 3.58 H new ATOM 15 N HIS A 2 -3.986 3.709 -3.262 1.00 0.60 N ATOM 16 CA HIS A 2 -3.575 2.353 -3.592 1.00 0.67 C ATOM 17 C HIS A 2 -2.061 2.398 -3.748 1.00 0.54 C ATOM 18 O HIS A 2 -1.542 2.709 -4.817 1.00 0.57 O ATOM 19 CB HIS A 2 -4.276 1.886 -4.881 1.00 0.85 C ATOM 20 CG HIS A 2 -3.765 0.595 -5.475 1.00 0.99 C ATOM 21 ND1 HIS A 2 -3.931 0.207 -6.786 1.00 1.14 N ATOM 22 CD2 HIS A 2 -3.048 -0.388 -4.843 1.00 1.06 C ATOM 23 CE1 HIS A 2 -3.315 -0.976 -6.941 1.00 1.28 C ATOM 24 NE2 HIS A 2 -2.760 -1.376 -5.786 1.00 1.23 N ATOM 0 H HIS A 2 -3.243 4.399 -3.372 1.00 0.60 H new ATOM 0 HA HIS A 2 -3.854 1.638 -2.818 1.00 0.67 H new ATOM 0 HB2 HIS A 2 -5.340 1.772 -4.673 1.00 0.85 H new ATOM 0 HB3 HIS A 2 -4.180 2.672 -5.630 1.00 0.85 H new ATOM 0 HD1 HIS A 2 -4.431 0.725 -7.509 1.00 1.14 H new ATOM 0 HD2 HIS A 2 -2.758 -0.396 -3.803 1.00 1.06 H new ATOM 0 HE1 HIS A 2 -3.272 -1.530 -7.867 1.00 1.28 H new ATOM 32 N TRP A 3 -1.345 2.147 -2.658 1.00 0.44 N ATOM 33 CA TRP A 3 0.103 2.202 -2.626 1.00 0.42 C ATOM 34 C TRP A 3 0.578 1.333 -1.471 1.00 0.41 C ATOM 35 O TRP A 3 -0.239 0.795 -0.723 1.00 0.42 O ATOM 36 CB TRP A 3 0.542 3.676 -2.553 1.00 0.33 C ATOM 37 CG TRP A 3 1.449 4.119 -1.450 1.00 0.34 C ATOM 38 CD1 TRP A 3 1.058 4.655 -0.275 1.00 0.31 C ATOM 39 CD2 TRP A 3 2.902 4.070 -1.400 1.00 0.57 C ATOM 40 NE1 TRP A 3 2.171 4.968 0.481 1.00 0.50 N ATOM 41 CE2 TRP A 3 3.340 4.622 -0.165 1.00 0.62 C ATOM 42 CE3 TRP A 3 3.884 3.560 -2.268 1.00 0.79 C ATOM 43 CZ2 TRP A 3 4.696 4.673 0.192 1.00 0.83 C ATOM 44 CZ3 TRP A 3 5.248 3.597 -1.923 1.00 1.00 C ATOM 45 CH2 TRP A 3 5.654 4.152 -0.695 1.00 1.00 C ATOM 0 H TRP A 3 -1.764 1.897 -1.762 1.00 0.44 H new ATOM 0 HA TRP A 3 0.565 1.801 -3.528 1.00 0.42 H new ATOM 0 HB2 TRP A 3 1.032 3.918 -3.496 1.00 0.33 H new ATOM 0 HB3 TRP A 3 -0.361 4.284 -2.498 1.00 0.33 H new ATOM 0 HD1 TRP A 3 0.034 4.815 0.028 1.00 0.31 H new ATOM 0 HE1 TRP A 3 2.133 5.402 1.403 1.00 0.50 H new ATOM 0 HE3 TRP A 3 3.587 3.133 -3.214 1.00 0.79 H new ATOM 0 HZ2 TRP A 3 4.999 5.106 1.134 1.00 0.83 H new ATOM 0 HZ3 TRP A 3 5.986 3.198 -2.603 1.00 1.00 H new ATOM 0 HH2 TRP A 3 6.702 4.178 -0.434 1.00 1.00 H new ATOM 56 N SER A 4 1.893 1.170 -1.341 1.00 0.48 N ATOM 57 CA SER A 4 2.471 0.507 -0.191 1.00 0.53 C ATOM 58 C SER A 4 2.361 1.441 1.002 1.00 0.32 C ATOM 59 O SER A 4 3.294 2.164 1.331 1.00 0.36 O ATOM 60 CB SER A 4 3.928 0.104 -0.443 1.00 0.76 C ATOM 61 OG SER A 4 4.272 -1.000 0.371 1.00 1.67 O ATOM 0 H SER A 4 2.576 1.493 -2.027 1.00 0.48 H new ATOM 0 HA SER A 4 1.925 -0.416 0.007 1.00 0.53 H new ATOM 0 HB2 SER A 4 4.067 -0.151 -1.494 1.00 0.76 H new ATOM 0 HB3 SER A 4 4.589 0.944 -0.229 1.00 0.76 H new ATOM 0 HG SER A 4 3.600 -1.108 1.077 1.00 1.67 H new ATOM 67 N TYR A 5 1.186 1.442 1.618 1.00 0.26 N ATOM 68 CA TYR A 5 0.878 2.268 2.762 1.00 0.28 C ATOM 69 C TYR A 5 1.646 1.730 3.979 1.00 0.29 C ATOM 70 O TYR A 5 2.752 1.212 3.864 1.00 0.20 O ATOM 71 CB TYR A 5 -0.649 2.269 2.922 1.00 0.49 C ATOM 72 CG TYR A 5 -1.172 3.425 3.750 1.00 0.68 C ATOM 73 CD1 TYR A 5 -0.879 4.742 3.351 1.00 1.97 C ATOM 74 CD2 TYR A 5 -1.906 3.195 4.929 1.00 1.47 C ATOM 75 CE1 TYR A 5 -1.284 5.828 4.142 1.00 2.19 C ATOM 76 CE2 TYR A 5 -2.309 4.279 5.731 1.00 1.51 C ATOM 77 CZ TYR A 5 -1.992 5.602 5.342 1.00 1.22 C ATOM 78 OH TYR A 5 -2.354 6.665 6.112 1.00 1.54 O ATOM 0 H TYR A 5 0.407 0.852 1.324 1.00 0.26 H new ATOM 0 HA TYR A 5 1.195 3.304 2.645 1.00 0.28 H new ATOM 0 HB2 TYR A 5 -1.109 2.303 1.935 1.00 0.49 H new ATOM 0 HB3 TYR A 5 -0.958 1.332 3.386 1.00 0.49 H new ATOM 0 HD1 TYR A 5 -0.340 4.918 2.432 1.00 1.97 H new ATOM 0 HD2 TYR A 5 -2.160 2.186 5.218 1.00 1.47 H new ATOM 0 HE1 TYR A 5 -1.054 6.837 3.833 1.00 2.19 H new ATOM 0 HE2 TYR A 5 -2.860 4.101 6.643 1.00 1.51 H new ATOM 0 HH TYR A 5 -2.835 6.346 6.904 1.00 1.54 H new ATOM 88 N GLY A 6 1.030 1.717 5.154 1.00 0.43 N ATOM 89 CA GLY A 6 1.556 0.962 6.288 1.00 0.34 C ATOM 90 C GLY A 6 1.398 -0.557 6.114 1.00 0.37 C ATOM 91 O GLY A 6 1.331 -1.274 7.108 1.00 0.50 O ATOM 0 H GLY A 6 0.165 2.221 5.349 1.00 0.43 H new ATOM 0 HA2 GLY A 6 2.611 1.201 6.420 1.00 0.34 H new ATOM 0 HA3 GLY A 6 1.042 1.275 7.197 1.00 0.34 H new ATOM 95 N LEU A 7 1.323 -1.064 4.879 1.00 0.42 N ATOM 96 CA LEU A 7 1.286 -2.473 4.554 1.00 0.52 C ATOM 97 C LEU A 7 1.931 -2.659 3.177 1.00 0.37 C ATOM 98 O LEU A 7 2.577 -1.759 2.638 1.00 0.34 O ATOM 99 CB LEU A 7 -0.159 -3.006 4.604 1.00 0.79 C ATOM 100 CG LEU A 7 -1.058 -2.462 3.476 1.00 0.87 C ATOM 101 CD1 LEU A 7 -1.726 -3.612 2.714 1.00 1.19 C ATOM 102 CD2 LEU A 7 -2.149 -1.563 4.062 1.00 0.96 C ATOM 0 H LEU A 7 1.285 -0.469 4.051 1.00 0.42 H new ATOM 0 HA LEU A 7 1.847 -3.052 5.287 1.00 0.52 H new ATOM 0 HB2 LEU A 7 -0.138 -4.094 4.547 1.00 0.79 H new ATOM 0 HB3 LEU A 7 -0.600 -2.746 5.566 1.00 0.79 H new ATOM 0 HG LEU A 7 -0.431 -1.890 2.792 1.00 0.87 H new ATOM 0 HD11 LEU A 7 -2.356 -3.206 1.922 1.00 1.19 H new ATOM 0 HD12 LEU A 7 -0.960 -4.252 2.276 1.00 1.19 H new ATOM 0 HD13 LEU A 7 -2.338 -4.197 3.401 1.00 1.19 H new ATOM 0 HD21 LEU A 7 -2.779 -1.184 3.257 1.00 0.96 H new ATOM 0 HD22 LEU A 7 -2.758 -2.138 4.760 1.00 0.96 H new ATOM 0 HD23 LEU A 7 -1.688 -0.726 4.587 1.00 0.96 H new ATOM 114 N ARG A 8 1.754 -3.850 2.613 1.00 0.39 N ATOM 115 CA ARG A 8 2.425 -4.270 1.394 1.00 0.40 C ATOM 116 C ARG A 8 1.889 -3.471 0.206 1.00 0.33 C ATOM 117 O ARG A 8 0.724 -3.062 0.227 1.00 0.38 O ATOM 118 CB ARG A 8 2.231 -5.781 1.155 1.00 0.66 C ATOM 119 CG ARG A 8 2.335 -6.678 2.410 1.00 2.48 C ATOM 120 CD ARG A 8 1.185 -7.694 2.498 1.00 3.23 C ATOM 121 NE ARG A 8 -0.139 -7.056 2.385 1.00 3.23 N ATOM 122 CZ ARG A 8 -1.315 -7.694 2.416 1.00 3.39 C ATOM 123 NH1 ARG A 8 -1.361 -8.997 2.694 1.00 3.65 N ATOM 124 NH2 ARG A 8 -2.442 -7.026 2.160 1.00 3.53 N ATOM 0 H ARG A 8 1.130 -4.559 2.998 1.00 0.39 H new ATOM 0 HA ARG A 8 3.493 -4.078 1.500 1.00 0.40 H new ATOM 0 HB2 ARG A 8 1.252 -5.935 0.701 1.00 0.66 H new ATOM 0 HB3 ARG A 8 2.974 -6.114 0.431 1.00 0.66 H new ATOM 0 HG2 ARG A 8 3.286 -7.210 2.396 1.00 2.48 H new ATOM 0 HG3 ARG A 8 2.333 -6.052 3.302 1.00 2.48 H new ATOM 0 HD2 ARG A 8 1.297 -8.435 1.706 1.00 3.23 H new ATOM 0 HD3 ARG A 8 1.248 -8.229 3.446 1.00 3.23 H new ATOM 0 HE ARG A 8 -0.161 -6.042 2.274 1.00 3.23 H new ATOM 0 HH11 ARG A 8 -0.499 -9.509 2.883 1.00 3.65 H new ATOM 0 HH12 ARG A 8 -2.258 -9.482 2.717 1.00 3.65 H new ATOM 0 HH21 ARG A 8 -2.406 -6.030 1.941 1.00 3.53 H new ATOM 0 HH22 ARG A 8 -3.339 -7.511 2.183 1.00 3.53 H new ATOM 138 N PRO A 9 2.687 -3.291 -0.855 1.00 0.43 N ATOM 139 CA PRO A 9 2.197 -2.673 -2.066 1.00 0.59 C ATOM 140 C PRO A 9 1.087 -3.546 -2.640 1.00 0.78 C ATOM 141 O PRO A 9 1.194 -4.771 -2.639 1.00 1.68 O ATOM 142 CB PRO A 9 3.384 -2.559 -3.024 1.00 0.75 C ATOM 143 CG PRO A 9 4.528 -3.350 -2.385 1.00 0.72 C ATOM 144 CD PRO A 9 4.038 -3.796 -1.007 1.00 0.55 C ATOM 0 HA PRO A 9 1.782 -1.681 -1.889 1.00 0.59 H new ATOM 0 HB2 PRO A 9 3.132 -2.963 -4.005 1.00 0.75 H new ATOM 0 HB3 PRO A 9 3.666 -1.517 -3.171 1.00 0.75 H new ATOM 0 HG2 PRO A 9 4.793 -4.211 -2.999 1.00 0.72 H new ATOM 0 HG3 PRO A 9 5.423 -2.734 -2.297 1.00 0.72 H new ATOM 0 HD2 PRO A 9 4.055 -4.883 -0.924 1.00 0.55 H new ATOM 0 HD3 PRO A 9 4.686 -3.406 -0.222 1.00 0.55 H new ATOM 152 N GLY A 10 0.014 -2.913 -3.106 1.00 1.00 N ATOM 153 CA GLY A 10 -1.134 -3.620 -3.656 1.00 1.05 C ATOM 154 C GLY A 10 -2.280 -3.690 -2.649 1.00 1.18 C ATOM 155 O GLY A 10 -3.358 -4.175 -2.975 1.00 1.67 O ATOM 0 H GLY A 10 -0.082 -1.898 -3.112 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -1.473 -3.117 -4.561 1.00 1.05 H new ATOM 0 HA3 GLY A 10 -0.838 -4.629 -3.944 1.00 1.05 H new HETATM 159 N NH2 A 11 -2.079 -3.217 -1.418 1.00 1.75 N TER 162 NH2 A 11