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= -0.491 X(o=-0.49,f=-0.18) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -6.706 5.500 -2.908 1.00 1.21 N HETATM 2 CA PCA A 1 -5.272 5.307 -3.020 1.00 0.57 C HETATM 3 CB PCA A 1 -4.678 5.862 -1.713 1.00 1.66 C HETATM 4 CG PCA A 1 -5.886 6.002 -0.779 1.00 2.16 C HETATM 5 CD PCA A 1 -7.080 5.921 -1.707 1.00 1.81 C HETATM 6 OE PCA A 1 -8.228 6.196 -1.371 1.00 2.73 O HETATM 7 C PCA A 1 -4.929 3.833 -3.246 1.00 0.49 C HETATM 8 O PCA A 1 -5.792 2.964 -3.170 1.00 0.60 O HETATM 0 H2 PCA A 1 -6.910 6.508 -2.755 1.00 1.21 H new HETATM 0 HA PCA A 1 -4.854 5.827 -3.882 1.00 0.57 H new HETATM 0 HB2 PCA A 1 -3.930 5.187 -1.298 1.00 1.66 H new HETATM 0 HB3 PCA A 1 -4.187 6.821 -1.875 1.00 1.66 H new HETATM 0 HG2 PCA A 1 -5.907 5.208 -0.032 1.00 2.16 H new HETATM 0 HG3 PCA A 1 -5.865 6.948 -0.238 1.00 2.16 H new ATOM 15 N HIS A 2 -3.658 3.561 -3.542 1.00 0.37 N ATOM 16 CA HIS A 2 -3.152 2.240 -3.875 1.00 0.36 C ATOM 17 C HIS A 2 -1.639 2.399 -3.932 1.00 0.26 C ATOM 18 O HIS A 2 -1.081 2.771 -4.958 1.00 0.26 O ATOM 19 CB HIS A 2 -3.732 1.761 -5.219 1.00 0.44 C ATOM 20 CG HIS A 2 -3.081 0.531 -5.815 1.00 0.50 C ATOM 21 ND1 HIS A 2 -3.149 0.158 -7.138 1.00 0.56 N ATOM 22 CD2 HIS A 2 -2.303 -0.391 -5.169 1.00 0.56 C ATOM 23 CE1 HIS A 2 -2.420 -0.964 -7.280 1.00 0.64 C ATOM 24 NE2 HIS A 2 -1.892 -1.342 -6.106 1.00 0.65 N ATOM 0 H HIS A 2 -2.934 4.280 -3.556 1.00 0.37 H new ATOM 0 HA HIS A 2 -3.441 1.485 -3.143 1.00 0.36 H new ATOM 0 HB2 HIS A 2 -4.794 1.557 -5.083 1.00 0.44 H new ATOM 0 HB3 HIS A 2 -3.653 2.576 -5.939 1.00 0.44 H new ATOM 0 HD2 HIS A 2 -2.051 -0.385 -4.119 1.00 0.56 H new ATOM 0 HE1 HIS A 2 -2.279 -1.489 -8.213 1.00 0.64 H new ATOM 0 HE2 HIS A 2 -1.308 -2.160 -5.932 1.00 0.65 H new ATOM 32 N TRP A 3 -0.977 2.184 -2.799 1.00 0.22 N ATOM 33 CA TRP A 3 0.456 2.343 -2.683 1.00 0.20 C ATOM 34 C TRP A 3 0.937 1.439 -1.560 1.00 0.22 C ATOM 35 O TRP A 3 0.131 0.765 -0.914 1.00 0.26 O ATOM 36 CB TRP A 3 0.781 3.839 -2.507 1.00 0.17 C ATOM 37 CG TRP A 3 1.560 4.288 -1.309 1.00 0.21 C ATOM 38 CD1 TRP A 3 1.030 4.700 -0.138 1.00 0.23 C ATOM 39 CD2 TRP A 3 3.005 4.371 -1.142 1.00 0.31 C ATOM 40 NE1 TRP A 3 2.045 5.063 0.724 1.00 0.30 N ATOM 41 CE2 TRP A 3 3.287 4.870 0.160 1.00 0.34 C ATOM 42 CE3 TRP A 3 4.102 4.018 -1.951 1.00 0.40 C ATOM 43 CZ2 TRP A 3 4.598 5.015 0.638 1.00 0.44 C ATOM 44 CZ3 TRP A 3 5.422 4.148 -1.482 1.00 0.51 C ATOM 45 CH2 TRP A 3 5.671 4.643 -0.189 1.00 0.52 C ATOM 0 H TRP A 3 -1.430 1.892 -1.933 1.00 0.22 H new ATOM 0 HA TRP A 3 0.993 2.034 -3.580 1.00 0.20 H new ATOM 0 HB2 TRP A 3 1.329 4.161 -3.393 1.00 0.17 H new ATOM 0 HB3 TRP A 3 -0.165 4.381 -2.503 1.00 0.17 H new ATOM 0 HD1 TRP A 3 -0.025 4.740 0.089 1.00 0.23 H new ATOM 0 HE1 TRP A 3 1.894 5.429 1.664 1.00 0.30 H new ATOM 0 HE3 TRP A 3 3.927 3.641 -2.948 1.00 0.40 H new ATOM 0 HZ2 TRP A 3 4.780 5.407 1.628 1.00 0.44 H new ATOM 0 HZ3 TRP A 3 6.248 3.866 -2.118 1.00 0.51 H new ATOM 0 HH2 TRP A 3 6.686 4.737 0.168 1.00 0.52 H new ATOM 56 N SER A 4 2.251 1.400 -1.359 1.00 0.25 N ATOM 57 CA SER A 4 2.865 0.739 -0.228 1.00 0.27 C ATOM 58 C SER A 4 2.590 1.557 1.025 1.00 0.20 C ATOM 59 O SER A 4 3.421 2.332 1.484 1.00 0.22 O ATOM 60 CB SER A 4 4.366 0.539 -0.489 1.00 0.38 C ATOM 61 OG SER A 4 4.732 -0.791 -0.200 1.00 1.37 O ATOM 0 H SER A 4 2.923 1.835 -1.991 1.00 0.25 H new ATOM 0 HA SER A 4 2.438 -0.253 -0.081 1.00 0.27 H new ATOM 0 HB2 SER A 4 4.597 0.771 -1.529 1.00 0.38 H new ATOM 0 HB3 SER A 4 4.946 1.227 0.127 1.00 0.38 H new ATOM 0 HG SER A 4 5.690 -0.911 -0.370 1.00 1.37 H new ATOM 67 N TYR A 5 1.372 1.413 1.540 1.00 0.20 N ATOM 68 CA TYR A 5 0.903 2.108 2.717 1.00 0.20 C ATOM 69 C TYR A 5 1.595 1.497 3.944 1.00 0.16 C ATOM 70 O TYR A 5 2.731 1.039 3.877 1.00 0.15 O ATOM 71 CB TYR A 5 -0.628 2.005 2.730 1.00 0.31 C ATOM 72 CG TYR A 5 -1.329 3.042 3.590 1.00 0.40 C ATOM 73 CD1 TYR A 5 -1.120 4.412 3.340 1.00 1.70 C ATOM 74 CD2 TYR A 5 -2.197 2.648 4.628 1.00 1.51 C ATOM 75 CE1 TYR A 5 -1.762 5.389 4.121 1.00 1.76 C ATOM 76 CE2 TYR A 5 -2.841 3.620 5.416 1.00 1.52 C ATOM 77 CZ TYR A 5 -2.629 4.993 5.165 1.00 0.63 C ATOM 78 OH TYR A 5 -3.271 5.923 5.927 1.00 0.76 O ATOM 0 H TYR A 5 0.672 0.792 1.134 1.00 0.20 H new ATOM 0 HA TYR A 5 1.153 3.169 2.725 1.00 0.20 H new ATOM 0 HB2 TYR A 5 -0.993 2.095 1.707 1.00 0.31 H new ATOM 0 HB3 TYR A 5 -0.908 1.012 3.082 1.00 0.31 H new ATOM 0 HD1 TYR A 5 -0.460 4.715 2.541 1.00 1.70 H new ATOM 0 HD2 TYR A 5 -2.368 1.599 4.819 1.00 1.51 H new ATOM 0 HE1 TYR A 5 -1.594 6.437 3.924 1.00 1.76 H new ATOM 0 HE2 TYR A 5 -3.500 3.315 6.216 1.00 1.52 H new ATOM 0 HH TYR A 5 -3.827 5.471 6.596 1.00 0.76 H new ATOM 88 N GLY A 6 0.912 1.408 5.080 1.00 0.22 N ATOM 89 CA GLY A 6 1.466 0.735 6.252 1.00 0.19 C ATOM 90 C GLY A 6 1.384 -0.793 6.152 1.00 0.25 C ATOM 91 O GLY A 6 1.123 -1.449 7.155 1.00 0.55 O ATOM 0 H GLY A 6 -0.023 1.792 5.215 1.00 0.22 H new ATOM 0 HA2 GLY A 6 2.507 1.031 6.377 1.00 0.19 H new ATOM 0 HA3 GLY A 6 0.931 1.066 7.142 1.00 0.19 H new ATOM 95 N LEU A 7 1.575 -1.369 4.959 1.00 0.20 N ATOM 96 CA LEU A 7 1.576 -2.795 4.682 1.00 0.26 C ATOM 97 C LEU A 7 2.131 -2.984 3.267 1.00 0.27 C ATOM 98 O LEU A 7 2.789 -2.098 2.727 1.00 0.38 O ATOM 99 CB LEU A 7 0.162 -3.385 4.852 1.00 0.43 C ATOM 100 CG LEU A 7 -0.864 -2.846 3.835 1.00 0.51 C ATOM 101 CD1 LEU A 7 -1.813 -3.969 3.408 1.00 0.71 C ATOM 102 CD2 LEU A 7 -1.700 -1.708 4.425 1.00 0.63 C ATOM 0 H LEU A 7 1.742 -0.814 4.120 1.00 0.20 H new ATOM 0 HA LEU A 7 2.206 -3.335 5.389 1.00 0.26 H new ATOM 0 HB2 LEU A 7 0.217 -4.470 4.758 1.00 0.43 H new ATOM 0 HB3 LEU A 7 -0.192 -3.170 5.860 1.00 0.43 H new ATOM 0 HG LEU A 7 -0.305 -2.467 2.979 1.00 0.51 H new ATOM 0 HD11 LEU A 7 -2.535 -3.581 2.690 1.00 0.71 H new ATOM 0 HD12 LEU A 7 -1.240 -4.774 2.948 1.00 0.71 H new ATOM 0 HD13 LEU A 7 -2.340 -4.352 4.282 1.00 0.71 H new ATOM 0 HD21 LEU A 7 -2.411 -1.354 3.679 1.00 0.63 H new ATOM 0 HD22 LEU A 7 -2.241 -2.070 5.299 1.00 0.63 H new ATOM 0 HD23 LEU A 7 -1.044 -0.888 4.718 1.00 0.63 H new ATOM 114 N ARG A 8 1.867 -4.137 2.656 1.00 0.31 N ATOM 115 CA ARG A 8 2.325 -4.443 1.308 1.00 0.37 C ATOM 116 C ARG A 8 1.817 -3.422 0.284 1.00 0.30 C ATOM 117 O ARG A 8 0.713 -2.892 0.431 1.00 0.27 O ATOM 118 CB ARG A 8 1.879 -5.865 0.920 1.00 0.50 C ATOM 119 CG ARG A 8 0.349 -6.031 1.013 1.00 0.78 C ATOM 120 CD ARG A 8 -0.253 -6.769 -0.191 1.00 1.20 C ATOM 121 NE ARG A 8 -1.641 -6.337 -0.439 1.00 1.07 N ATOM 122 CZ ARG A 8 -2.590 -7.039 -1.073 1.00 1.54 C ATOM 123 NH1 ARG A 8 -2.349 -8.284 -1.483 1.00 2.24 N ATOM 124 NH2 ARG A 8 -3.781 -6.492 -1.304 1.00 1.77 N ATOM 0 H ARG A 8 1.326 -4.887 3.087 1.00 0.31 H new ATOM 0 HA ARG A 8 3.414 -4.388 1.301 1.00 0.37 H new ATOM 0 HB2 ARG A 8 2.207 -6.084 -0.096 1.00 0.50 H new ATOM 0 HB3 ARG A 8 2.364 -6.589 1.575 1.00 0.50 H new ATOM 0 HG2 ARG A 8 0.104 -6.576 1.925 1.00 0.78 H new ATOM 0 HG3 ARG A 8 -0.112 -5.047 1.096 1.00 0.78 H new ATOM 0 HD2 ARG A 8 0.353 -6.581 -1.077 1.00 1.20 H new ATOM 0 HD3 ARG A 8 -0.230 -7.844 -0.011 1.00 1.20 H new ATOM 0 HE ARG A 8 -1.904 -5.414 -0.094 1.00 1.07 H new ATOM 0 HH11 ARG A 8 -1.437 -8.709 -1.315 1.00 2.24 H new ATOM 0 HH12 ARG A 8 -3.077 -8.812 -1.965 1.00 2.24 H new ATOM 0 HH21 ARG A 8 -3.972 -5.538 -0.998 1.00 1.77 H new ATOM 0 HH22 ARG A 8 -4.503 -7.027 -1.787 1.00 1.77 H new ATOM 138 N PRO A 9 2.557 -3.201 -0.810 1.00 0.34 N ATOM 139 CA PRO A 9 2.056 -2.420 -1.918 1.00 0.39 C ATOM 140 C PRO A 9 0.955 -3.198 -2.629 1.00 0.56 C ATOM 141 O PRO A 9 1.216 -4.055 -3.468 1.00 1.19 O ATOM 142 CB PRO A 9 3.253 -2.125 -2.820 1.00 0.46 C ATOM 143 CG PRO A 9 4.279 -3.201 -2.466 1.00 0.52 C ATOM 144 CD PRO A 9 3.893 -3.703 -1.071 1.00 0.43 C ATOM 0 HA PRO A 9 1.608 -1.479 -1.599 1.00 0.39 H new ATOM 0 HB2 PRO A 9 2.977 -2.173 -3.873 1.00 0.46 H new ATOM 0 HB3 PRO A 9 3.649 -1.126 -2.639 1.00 0.46 H new ATOM 0 HG2 PRO A 9 4.261 -4.013 -3.193 1.00 0.52 H new ATOM 0 HG3 PRO A 9 5.290 -2.793 -2.469 1.00 0.52 H new ATOM 0 HD2 PRO A 9 3.913 -4.792 -1.031 1.00 0.43 H new ATOM 0 HD3 PRO A 9 4.597 -3.343 -0.320 1.00 0.43 H new ATOM 152 N GLY A 10 -0.289 -2.888 -2.277 1.00 0.56 N ATOM 153 CA GLY A 10 -1.463 -3.423 -2.938 1.00 0.64 C ATOM 154 C GLY A 10 -2.708 -2.946 -2.204 1.00 0.79 C ATOM 155 O GLY A 10 -3.558 -3.749 -1.831 1.00 1.02 O ATOM 0 H GLY A 10 -0.507 -2.248 -1.513 1.00 0.56 H new ATOM 0 HA2 GLY A 10 -1.491 -3.096 -3.978 1.00 0.64 H new ATOM 0 HA3 GLY A 10 -1.426 -4.512 -2.947 1.00 0.64 H new HETATM 159 N NH2 A 11 -2.799 -1.644 -1.938 1.00 0.87 N TER 162 NH2 A 11