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 (180deg=0) USER MOD Single : A 2 HIS : no HE2:sc= -0.751 X(o=-0.75,f=-0.64) USER MOD Single : A 4 SER OG : rot -27:sc= 0.286 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -6.637 6.001 -2.955 1.00 1.23 N HETATM 2 CA PCA A 1 -5.219 5.695 -2.986 1.00 0.77 C HETATM 3 CB PCA A 1 -4.659 6.202 -1.644 1.00 1.79 C HETATM 4 CG PCA A 1 -5.903 6.451 -0.783 1.00 2.24 C HETATM 5 CD PCA A 1 -7.046 6.455 -1.779 1.00 1.83 C HETATM 6 OE PCA A 1 -8.187 6.819 -1.509 1.00 2.67 O HETATM 7 C PCA A 1 -4.981 4.199 -3.194 1.00 0.68 C HETATM 8 O PCA A 1 -5.902 3.392 -3.093 1.00 0.83 O HETATM 0 H2 PCA A 1 -6.769 7.023 -2.813 1.00 1.23 H new HETATM 0 HA PCA A 1 -4.713 6.179 -3.822 1.00 0.77 H new HETATM 0 HB2 PCA A 1 -3.999 5.466 -1.185 1.00 1.79 H new HETATM 0 HB3 PCA A 1 -4.077 7.114 -1.775 1.00 1.79 H new HETATM 0 HG2 PCA A 1 -6.031 5.671 -0.032 1.00 2.24 H new HETATM 0 HG3 PCA A 1 -5.836 7.399 -0.250 1.00 2.24 H new ATOM 15 N HIS A 2 -3.735 3.834 -3.498 1.00 0.50 N ATOM 16 CA HIS A 2 -3.323 2.474 -3.807 1.00 0.50 C ATOM 17 C HIS A 2 -1.803 2.531 -3.880 1.00 0.35 C ATOM 18 O HIS A 2 -1.236 2.877 -4.911 1.00 0.32 O ATOM 19 CB HIS A 2 -3.944 2.007 -5.137 1.00 0.59 C ATOM 20 CG HIS A 2 -3.432 0.692 -5.684 1.00 0.69 C ATOM 21 ND1 HIS A 2 -3.713 0.185 -6.934 1.00 0.92 N ATOM 22 CD2 HIS A 2 -2.596 -0.199 -5.064 1.00 0.71 C ATOM 23 CE1 HIS A 2 -3.055 -0.982 -7.056 1.00 1.03 C ATOM 24 NE2 HIS A 2 -2.368 -1.263 -5.937 1.00 0.89 N ATOM 0 H HIS A 2 -2.964 4.501 -3.536 1.00 0.50 H new ATOM 0 HA HIS A 2 -3.657 1.756 -3.058 1.00 0.50 H new ATOM 0 HB2 HIS A 2 -5.023 1.926 -5.003 1.00 0.59 H new ATOM 0 HB3 HIS A 2 -3.773 2.780 -5.886 1.00 0.59 H new ATOM 0 HD1 HIS A 2 -4.311 0.616 -7.639 1.00 0.92 H new ATOM 0 HD2 HIS A 2 -2.185 -0.096 -4.071 1.00 0.71 H new ATOM 0 HE1 HIS A 2 -3.076 -1.608 -7.935 1.00 1.03 H new ATOM 32 N TRP A 3 -1.135 2.248 -2.766 1.00 0.27 N ATOM 33 CA TRP A 3 0.310 2.313 -2.674 1.00 0.24 C ATOM 34 C TRP A 3 0.752 1.400 -1.541 1.00 0.27 C ATOM 35 O TRP A 3 -0.087 0.797 -0.868 1.00 0.29 O ATOM 36 CB TRP A 3 0.730 3.788 -2.534 1.00 0.19 C ATOM 37 CG TRP A 3 1.557 4.212 -1.361 1.00 0.25 C ATOM 38 CD1 TRP A 3 1.077 4.699 -0.198 1.00 0.27 C ATOM 39 CD2 TRP A 3 3.006 4.201 -1.221 1.00 0.40 C ATOM 40 NE1 TRP A 3 2.129 5.018 0.636 1.00 0.38 N ATOM 41 CE2 TRP A 3 3.347 4.727 0.057 1.00 0.44 C ATOM 42 CE3 TRP A 3 4.059 3.747 -2.035 1.00 0.54 C ATOM 43 CZ2 TRP A 3 4.674 4.801 0.505 1.00 0.59 C ATOM 44 CZ3 TRP A 3 5.395 3.806 -1.598 1.00 0.70 C ATOM 45 CH2 TRP A 3 5.702 4.330 -0.329 1.00 0.71 C ATOM 0 H TRP A 3 -1.590 1.965 -1.898 1.00 0.27 H new ATOM 0 HA TRP A 3 0.813 1.950 -3.570 1.00 0.24 H new ATOM 0 HB2 TRP A 3 1.280 4.058 -3.436 1.00 0.19 H new ATOM 0 HB3 TRP A 3 -0.181 4.387 -2.525 1.00 0.19 H new ATOM 0 HD1 TRP A 3 0.031 4.820 0.043 1.00 0.27 H new ATOM 0 HE1 TRP A 3 2.020 5.420 1.567 1.00 0.38 H new ATOM 0 HE3 TRP A 3 3.838 3.346 -3.013 1.00 0.54 H new ATOM 0 HZ2 TRP A 3 4.902 5.214 1.477 1.00 0.59 H new ATOM 0 HZ3 TRP A 3 6.187 3.448 -2.239 1.00 0.70 H new ATOM 0 HH2 TRP A 3 6.728 4.370 0.004 1.00 0.71 H new ATOM 56 N SER A 4 2.063 1.269 -1.349 1.00 0.32 N ATOM 57 CA SER A 4 2.599 0.585 -0.191 1.00 0.40 C ATOM 58 C SER A 4 2.400 1.477 1.019 1.00 0.27 C ATOM 59 O SER A 4 3.290 2.220 1.416 1.00 0.29 O ATOM 60 CB SER A 4 4.078 0.220 -0.377 1.00 0.60 C ATOM 61 OG SER A 4 4.357 -0.989 0.301 1.00 1.61 O ATOM 0 H SER A 4 2.770 1.632 -1.988 1.00 0.32 H new ATOM 0 HA SER A 4 2.070 -0.357 -0.050 1.00 0.40 H new ATOM 0 HB2 SER A 4 4.306 0.115 -1.438 1.00 0.60 H new ATOM 0 HB3 SER A 4 4.711 1.019 0.008 1.00 0.60 H new ATOM 0 HG SER A 4 3.734 -1.095 1.050 1.00 1.61 H new ATOM 67 N TYR A 5 1.198 1.417 1.579 1.00 0.25 N ATOM 68 CA TYR A 5 0.827 2.167 2.756 1.00 0.22 C ATOM 69 C TYR A 5 1.574 1.585 3.965 1.00 0.19 C ATOM 70 O TYR A 5 2.712 1.136 3.860 1.00 0.17 O ATOM 71 CB TYR A 5 -0.704 2.124 2.860 1.00 0.38 C ATOM 72 CG TYR A 5 -1.309 3.232 3.701 1.00 0.50 C ATOM 73 CD1 TYR A 5 -1.031 4.576 3.383 1.00 1.80 C ATOM 74 CD2 TYR A 5 -2.160 2.931 4.782 1.00 1.47 C ATOM 75 CE1 TYR A 5 -1.588 5.616 4.144 1.00 1.94 C ATOM 76 CE2 TYR A 5 -2.725 3.968 5.548 1.00 1.46 C ATOM 77 CZ TYR A 5 -2.439 5.318 5.229 1.00 0.83 C ATOM 78 OH TYR A 5 -2.983 6.338 5.949 1.00 1.01 O ATOM 0 H TYR A 5 0.445 0.833 1.215 1.00 0.25 H new ATOM 0 HA TYR A 5 1.115 3.217 2.711 1.00 0.22 H new ATOM 0 HB2 TYR A 5 -1.125 2.176 1.856 1.00 0.38 H new ATOM 0 HB3 TYR A 5 -1.000 1.163 3.281 1.00 0.38 H new ATOM 0 HD1 TYR A 5 -0.385 4.808 2.549 1.00 1.80 H new ATOM 0 HD2 TYR A 5 -2.380 1.902 5.024 1.00 1.47 H new ATOM 0 HE1 TYR A 5 -1.365 6.644 3.899 1.00 1.94 H new ATOM 0 HE2 TYR A 5 -3.376 3.735 6.378 1.00 1.46 H new ATOM 0 HH TYR A 5 -3.547 5.971 6.662 1.00 1.01 H new ATOM 88 N GLY A 6 0.938 1.511 5.127 1.00 0.25 N ATOM 89 CA GLY A 6 1.540 0.849 6.282 1.00 0.25 C ATOM 90 C GLY A 6 1.466 -0.680 6.183 1.00 0.27 C ATOM 91 O GLY A 6 1.190 -1.334 7.185 1.00 0.54 O ATOM 0 H GLY A 6 0.010 1.898 5.297 1.00 0.25 H new ATOM 0 HA2 GLY A 6 2.583 1.155 6.370 1.00 0.25 H new ATOM 0 HA3 GLY A 6 1.034 1.177 7.190 1.00 0.25 H new ATOM 95 N LEU A 7 1.679 -1.258 4.995 1.00 0.27 N ATOM 96 CA LEU A 7 1.672 -2.680 4.720 1.00 0.29 C ATOM 97 C LEU A 7 2.249 -2.894 3.313 1.00 0.31 C ATOM 98 O LEU A 7 2.842 -1.992 2.715 1.00 0.37 O ATOM 99 CB LEU A 7 0.244 -3.254 4.867 1.00 0.46 C ATOM 100 CG LEU A 7 -0.757 -2.714 3.828 1.00 0.57 C ATOM 101 CD1 LEU A 7 -1.723 -3.822 3.393 1.00 0.77 C ATOM 102 CD2 LEU A 7 -1.589 -1.561 4.390 1.00 0.73 C ATOM 0 H LEU A 7 1.871 -0.705 4.160 1.00 0.27 H new ATOM 0 HA LEU A 7 2.291 -3.217 5.439 1.00 0.29 H new ATOM 0 HB2 LEU A 7 0.289 -4.340 4.783 1.00 0.46 H new ATOM 0 HB3 LEU A 7 -0.127 -3.027 5.866 1.00 0.46 H new ATOM 0 HG LEU A 7 -0.171 -2.357 2.981 1.00 0.57 H new ATOM 0 HD11 LEU A 7 -2.424 -3.426 2.659 1.00 0.77 H new ATOM 0 HD12 LEU A 7 -1.159 -4.643 2.950 1.00 0.77 H new ATOM 0 HD13 LEU A 7 -2.273 -4.186 4.261 1.00 0.77 H new ATOM 0 HD21 LEU A 7 -2.283 -1.208 3.627 1.00 0.73 H new ATOM 0 HD22 LEU A 7 -2.150 -1.906 5.259 1.00 0.73 H new ATOM 0 HD23 LEU A 7 -0.928 -0.746 4.685 1.00 0.73 H new ATOM 114 N ARG A 8 2.065 -4.101 2.783 1.00 0.40 N ATOM 115 CA ARG A 8 2.534 -4.495 1.460 1.00 0.50 C ATOM 116 C ARG A 8 1.956 -3.597 0.364 1.00 0.45 C ATOM 117 O ARG A 8 0.814 -3.146 0.472 1.00 0.44 O ATOM 118 CB ARG A 8 2.172 -5.970 1.204 1.00 0.69 C ATOM 119 CG ARG A 8 0.649 -6.212 1.220 1.00 0.79 C ATOM 120 CD ARG A 8 0.082 -6.673 -0.132 1.00 1.20 C ATOM 121 NE ARG A 8 -1.314 -6.233 -0.329 1.00 1.03 N ATOM 122 CZ ARG A 8 -2.385 -6.582 0.398 1.00 1.69 C ATOM 123 NH1 ARG A 8 -2.272 -7.454 1.400 1.00 2.61 N ATOM 124 NH2 ARG A 8 -3.578 -6.058 0.124 1.00 1.99 N ATOM 0 H ARG A 8 1.574 -4.848 3.274 1.00 0.40 H new ATOM 0 HA ARG A 8 3.617 -4.378 1.431 1.00 0.50 H new ATOM 0 HB2 ARG A 8 2.576 -6.279 0.240 1.00 0.69 H new ATOM 0 HB3 ARG A 8 2.645 -6.594 1.962 1.00 0.69 H new ATOM 0 HG2 ARG A 8 0.417 -6.962 1.976 1.00 0.79 H new ATOM 0 HG3 ARG A 8 0.147 -5.292 1.520 1.00 0.79 H new ATOM 0 HD2 ARG A 8 0.702 -6.280 -0.938 1.00 1.20 H new ATOM 0 HD3 ARG A 8 0.131 -7.760 -0.193 1.00 1.20 H new ATOM 0 HE ARG A 8 -1.482 -5.592 -1.105 1.00 1.03 H new ATOM 0 HH11 ARG A 8 -1.364 -7.863 1.620 1.00 2.61 H new ATOM 0 HH12 ARG A 8 -3.094 -7.712 1.946 1.00 2.61 H new ATOM 0 HH21 ARG A 8 -3.678 -5.390 -0.640 1.00 1.99 H new ATOM 0 HH22 ARG A 8 -4.392 -6.325 0.678 1.00 1.99 H new ATOM 138 N PRO A 9 2.690 -3.386 -0.733 1.00 0.51 N ATOM 139 CA PRO A 9 2.146 -2.699 -1.881 1.00 0.58 C ATOM 140 C PRO A 9 1.066 -3.562 -2.520 1.00 0.79 C ATOM 141 O PRO A 9 1.345 -4.639 -3.037 1.00 1.51 O ATOM 142 CB PRO A 9 3.311 -2.443 -2.837 1.00 0.63 C ATOM 143 CG PRO A 9 4.449 -3.342 -2.354 1.00 0.68 C ATOM 144 CD PRO A 9 4.051 -3.835 -0.961 1.00 0.59 C ATOM 0 HA PRO A 9 1.681 -1.751 -1.610 1.00 0.58 H new ATOM 0 HB2 PRO A 9 3.034 -2.680 -3.864 1.00 0.63 H new ATOM 0 HB3 PRO A 9 3.607 -1.394 -2.821 1.00 0.63 H new ATOM 0 HG2 PRO A 9 4.597 -4.180 -3.035 1.00 0.68 H new ATOM 0 HG3 PRO A 9 5.389 -2.792 -2.317 1.00 0.68 H new ATOM 0 HD2 PRO A 9 4.115 -4.922 -0.902 1.00 0.59 H new ATOM 0 HD3 PRO A 9 4.723 -3.434 -0.202 1.00 0.59 H new ATOM 152 N GLY A 10 -0.172 -3.079 -2.486 1.00 0.62 N ATOM 153 CA GLY A 10 -1.267 -3.665 -3.237 1.00 0.77 C ATOM 154 C GLY A 10 -2.574 -3.368 -2.529 1.00 0.93 C ATOM 155 O GLY A 10 -3.274 -4.290 -2.120 1.00 1.09 O ATOM 0 H GLY A 10 -0.441 -2.266 -1.932 1.00 0.62 H new ATOM 0 HA2 GLY A 10 -1.288 -3.260 -4.249 1.00 0.77 H new ATOM 0 HA3 GLY A 10 -1.126 -4.742 -3.328 1.00 0.77 H new HETATM 159 N NH2 A 11 -2.881 -2.091 -2.319 1.00 1.03 N TER 162 NH2 A 11