USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 85 hydrogens (23 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 NoAdj-H: A 6 DLE H2 : A 6 DLE N : A 5 TYR C :(H bumps) USER MOD NoAdj-H: A 10 NEH HN1 : A 10 NEH N : A 9 PRO C :(H bumps) USER MOD NoAdj-H: A 10 NEH H : A 10 NEH N : A 9 PRO C :(H bumps) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS :FLIP no HD1:sc= -0.634 F(o=-1.3,f=-0.63) USER MOD Single : A 4 SER OG : rot 170:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -4.803 1.758 9.498 1.00 1.10 N HETATM 2 CA PCA A 1 -3.852 1.623 8.410 1.00 0.30 C HETATM 3 CB PCA A 1 -2.554 2.287 8.909 1.00 1.24 C HETATM 4 CG PCA A 1 -2.794 2.546 10.401 1.00 1.82 C HETATM 5 CD PCA A 1 -4.274 2.284 10.595 1.00 1.64 C HETATM 6 OE PCA A 1 -4.879 2.517 11.637 1.00 2.40 O HETATM 7 C PCA A 1 -3.662 0.151 8.038 1.00 0.26 C HETATM 8 O PCA A 1 -4.105 -0.740 8.756 1.00 0.50 O HETATM 0 H2 PCA A 1 -4.918 2.764 9.736 1.00 1.10 H new HETATM 0 HA PCA A 1 -4.195 2.106 7.495 1.00 0.30 H new HETATM 0 HB2 PCA A 1 -1.693 1.637 8.754 1.00 1.24 H new HETATM 0 HB3 PCA A 1 -2.354 3.215 8.374 1.00 1.24 H new HETATM 0 HG2 PCA A 1 -2.189 1.885 11.022 1.00 1.82 H new HETATM 0 HG3 PCA A 1 -2.532 3.568 10.674 1.00 1.82 H new ATOM 15 N HIS A 2 -3.017 -0.099 6.899 1.00 0.19 N ATOM 16 CA HIS A 2 -2.728 -1.431 6.406 1.00 0.21 C ATOM 17 C HIS A 2 -1.265 -1.429 5.973 1.00 0.17 C ATOM 18 O HIS A 2 -0.391 -1.704 6.787 1.00 0.20 O ATOM 19 CB HIS A 2 -3.739 -1.835 5.313 1.00 0.32 C ATOM 20 CG HIS A 2 -4.184 -0.725 4.383 1.00 0.37 C ATOM 21 ND1 HIS A 2 -3.818 -0.541 3.075 1.00 0.40 N flip ATOM 22 CD2 HIS A 2 -5.080 0.272 4.705 1.00 0.44 C flip ATOM 23 CE1 HIS A 2 -4.479 0.595 2.606 1.00 0.48 C flip ATOM 24 NE2 HIS A 2 -5.227 1.052 3.620 1.00 0.50 N flip ATOM 0 H HIS A 2 -2.676 0.641 6.285 1.00 0.19 H new ATOM 0 HA HIS A 2 -2.850 -2.201 7.168 1.00 0.21 H new ATOM 0 HB2 HIS A 2 -3.298 -2.631 4.713 1.00 0.32 H new ATOM 0 HB3 HIS A 2 -4.621 -2.253 5.798 1.00 0.32 H new ATOM 0 HD2 HIS A 2 -5.574 0.403 5.656 1.00 0.44 H new ATOM 0 HE1 HIS A 2 -4.403 1.023 1.617 1.00 0.48 H new ATOM 0 HE2 HIS A 2 -5.825 1.877 3.575 1.00 0.50 H new ATOM 32 N TRP A 3 -0.995 -1.085 4.717 1.00 0.16 N ATOM 33 CA TRP A 3 0.331 -0.981 4.124 1.00 0.18 C ATOM 34 C TRP A 3 0.129 -0.435 2.704 1.00 0.17 C ATOM 35 O TRP A 3 -0.892 0.191 2.441 1.00 0.21 O ATOM 36 CB TRP A 3 1.046 -2.341 4.133 1.00 0.26 C ATOM 37 CG TRP A 3 0.574 -3.322 3.114 1.00 0.30 C ATOM 38 CD1 TRP A 3 -0.711 -3.657 2.884 1.00 0.30 C ATOM 39 CD2 TRP A 3 1.366 -4.031 2.122 1.00 0.37 C ATOM 40 NE1 TRP A 3 -0.768 -4.556 1.835 1.00 0.37 N ATOM 41 CE2 TRP A 3 0.491 -4.824 1.329 1.00 0.41 C ATOM 42 CE3 TRP A 3 2.741 -4.064 1.813 1.00 0.42 C ATOM 43 CZ2 TRP A 3 0.969 -5.637 0.289 1.00 0.48 C ATOM 44 CZ3 TRP A 3 3.229 -4.870 0.767 1.00 0.50 C ATOM 45 CH2 TRP A 3 2.345 -5.660 0.010 1.00 0.53 C ATOM 0 H TRP A 3 -1.735 -0.860 4.052 1.00 0.16 H new ATOM 0 HA TRP A 3 0.974 -0.311 4.695 1.00 0.18 H new ATOM 0 HB2 TRP A 3 2.112 -2.172 3.983 1.00 0.26 H new ATOM 0 HB3 TRP A 3 0.930 -2.786 5.121 1.00 0.26 H new ATOM 0 HD1 TRP A 3 -1.562 -3.282 3.433 1.00 0.30 H new ATOM 0 HE1 TRP A 3 -1.630 -4.969 1.479 1.00 0.37 H new ATOM 0 HE3 TRP A 3 3.430 -3.462 2.387 1.00 0.42 H new ATOM 0 HZ2 TRP A 3 0.285 -6.239 -0.291 1.00 0.48 H new ATOM 0 HZ3 TRP A 3 4.286 -4.882 0.545 1.00 0.50 H new ATOM 0 HH2 TRP A 3 2.724 -6.284 -0.786 1.00 0.53 H new ATOM 56 N SER A 4 1.051 -0.729 1.787 1.00 0.20 N ATOM 57 CA SER A 4 1.105 -0.282 0.399 1.00 0.16 C ATOM 58 C SER A 4 1.735 1.100 0.327 1.00 0.17 C ATOM 59 O SER A 4 1.106 2.105 0.636 1.00 0.26 O ATOM 60 CB SER A 4 -0.257 -0.269 -0.303 1.00 0.23 C ATOM 61 OG SER A 4 -0.874 -1.538 -0.247 1.00 0.35 O ATOM 0 H SER A 4 1.840 -1.333 2.016 1.00 0.20 H new ATOM 0 HA SER A 4 1.716 -1.011 -0.133 1.00 0.16 H new ATOM 0 HB2 SER A 4 -0.903 0.473 0.166 1.00 0.23 H new ATOM 0 HB3 SER A 4 -0.130 0.031 -1.343 1.00 0.23 H new ATOM 0 HG SER A 4 -1.801 -1.465 -0.556 1.00 0.35 H new ATOM 67 N TYR A 5 2.971 1.170 -0.164 1.00 0.14 N ATOM 68 CA TYR A 5 3.724 2.417 -0.269 1.00 0.21 C ATOM 69 C TYR A 5 3.326 3.250 -1.499 1.00 0.19 C ATOM 70 O TYR A 5 4.112 4.044 -2.005 1.00 0.23 O ATOM 71 CB TYR A 5 5.212 2.063 -0.278 1.00 0.26 C ATOM 72 CG TYR A 5 6.028 2.712 0.813 1.00 0.35 C ATOM 73 CD1 TYR A 5 6.217 2.055 2.043 1.00 1.74 C ATOM 74 CD2 TYR A 5 6.630 3.960 0.576 1.00 1.64 C ATOM 75 CE1 TYR A 5 7.028 2.639 3.030 1.00 1.77 C ATOM 76 CE2 TYR A 5 7.447 4.546 1.557 1.00 1.66 C ATOM 77 CZ TYR A 5 7.654 3.882 2.789 1.00 0.48 C ATOM 78 OH TYR A 5 8.460 4.422 3.746 1.00 0.55 O ATOM 0 H TYR A 5 3.482 0.355 -0.503 1.00 0.14 H new ATOM 0 HA TYR A 5 3.493 3.051 0.587 1.00 0.21 H new ATOM 0 HB2 TYR A 5 5.313 0.981 -0.192 1.00 0.26 H new ATOM 0 HB3 TYR A 5 5.632 2.347 -1.243 1.00 0.26 H new ATOM 0 HD1 TYR A 5 5.740 1.104 2.228 1.00 1.74 H new ATOM 0 HD2 TYR A 5 6.464 4.469 -0.362 1.00 1.64 H new ATOM 0 HE1 TYR A 5 7.173 2.137 3.975 1.00 1.77 H new ATOM 0 HE2 TYR A 5 7.916 5.501 1.371 1.00 1.66 H new ATOM 0 HH TYR A 5 8.816 5.278 3.429 1.00 0.55 H new HETATM 88 N DLE A 6 2.118 3.034 -2.022 1.00 0.14 N HETATM 89 CA DLE A 6 1.660 3.616 -3.281 1.00 0.12 C HETATM 90 CB DLE A 6 0.126 3.638 -3.353 1.00 0.13 C HETATM 91 CG DLE A 6 -0.503 2.268 -3.676 1.00 0.25 C HETATM 92 CD1 DLE A 6 -1.132 2.264 -5.072 1.00 0.44 C HETATM 93 CD2 DLE A 6 -1.587 1.946 -2.648 1.00 0.40 C HETATM 94 C DLE A 6 2.256 2.903 -4.491 1.00 0.10 C HETATM 95 O DLE A 6 2.064 3.329 -5.624 1.00 0.16 O HETATM 0 HD23 DLE A 6 -1.146 1.916 -1.652 1.00 0.40 H new HETATM 0 HD22 DLE A 6 -2.359 2.715 -2.680 1.00 0.40 H new HETATM 0 HD21 DLE A 6 -2.030 0.977 -2.878 1.00 0.40 H new HETATM 0 HD13 DLE A 6 -1.911 3.025 -5.122 1.00 0.44 H new HETATM 0 HD12 DLE A 6 -0.366 2.479 -5.817 1.00 0.44 H new HETATM 0 HD11 DLE A 6 -1.568 1.285 -5.272 1.00 0.44 H new HETATM 0 HG DLE A 6 0.288 1.518 -3.643 1.00 0.25 H new HETATM 0 HB3 DLE A 6 -0.268 3.992 -2.400 1.00 0.13 H new HETATM 0 HB2 DLE A 6 -0.182 4.357 -4.112 1.00 0.13 H new HETATM 0 HA DLE A 6 2.016 4.646 -3.308 1.00 0.12 H new HETATM 0 H DLE A 6 1.439 2.709 -1.334 1.00 0.14 H new ATOM 107 N LEU A 7 2.963 1.797 -4.256 1.00 0.10 N ATOM 108 CA LEU A 7 3.642 1.054 -5.303 1.00 0.15 C ATOM 109 C LEU A 7 2.690 0.032 -5.927 1.00 0.17 C ATOM 110 O LEU A 7 2.916 -0.426 -7.042 1.00 0.25 O ATOM 111 CB LEU A 7 4.886 0.336 -4.748 1.00 0.20 C ATOM 112 CG LEU A 7 5.633 1.103 -3.645 1.00 0.22 C ATOM 113 CD1 LEU A 7 6.875 0.321 -3.211 1.00 0.27 C ATOM 114 CD2 LEU A 7 6.069 2.502 -4.094 1.00 0.31 C ATOM 0 H LEU A 7 3.078 1.394 -3.326 1.00 0.10 H new ATOM 0 HA LEU A 7 3.962 1.761 -6.068 1.00 0.15 H new ATOM 0 HB2 LEU A 7 4.583 -0.635 -4.355 1.00 0.20 H new ATOM 0 HB3 LEU A 7 5.576 0.146 -5.570 1.00 0.20 H new ATOM 0 HG LEU A 7 4.936 1.214 -2.814 1.00 0.22 H new ATOM 0 HD11 LEU A 7 7.397 0.872 -2.429 1.00 0.27 H new ATOM 0 HD12 LEU A 7 6.575 -0.655 -2.828 1.00 0.27 H new ATOM 0 HD13 LEU A 7 7.538 0.187 -4.066 1.00 0.27 H new ATOM 0 HD21 LEU A 7 6.592 3.000 -3.277 1.00 0.31 H new ATOM 0 HD22 LEU A 7 6.735 2.417 -4.953 1.00 0.31 H new ATOM 0 HD23 LEU A 7 5.191 3.085 -4.372 1.00 0.31 H new ATOM 126 N ARG A 8 1.672 -0.397 -5.173 1.00 0.14 N ATOM 127 CA ARG A 8 0.773 -1.475 -5.537 1.00 0.24 C ATOM 128 C ARG A 8 -0.429 -1.462 -4.601 1.00 0.19 C ATOM 129 O ARG A 8 -0.280 -1.183 -3.411 1.00 0.14 O ATOM 130 CB ARG A 8 1.510 -2.816 -5.421 1.00 0.34 C ATOM 131 CG ARG A 8 1.993 -3.076 -3.984 1.00 0.30 C ATOM 132 CD ARG A 8 3.400 -3.679 -3.959 1.00 0.47 C ATOM 133 NE ARG A 8 3.391 -5.131 -4.203 1.00 0.55 N ATOM 134 CZ ARG A 8 4.443 -5.868 -4.584 1.00 0.95 C ATOM 135 NH1 ARG A 8 5.593 -5.284 -4.923 1.00 1.97 N ATOM 136 NH2 ARG A 8 4.347 -7.199 -4.618 1.00 0.95 N ATOM 0 H ARG A 8 1.452 0.015 -4.266 1.00 0.14 H new ATOM 0 HA ARG A 8 0.433 -1.342 -6.564 1.00 0.24 H new ATOM 0 HB2 ARG A 8 0.848 -3.623 -5.734 1.00 0.34 H new ATOM 0 HB3 ARG A 8 2.364 -2.822 -6.099 1.00 0.34 H new ATOM 0 HG2 ARG A 8 1.988 -2.141 -3.424 1.00 0.30 H new ATOM 0 HG3 ARG A 8 1.299 -3.751 -3.484 1.00 0.30 H new ATOM 0 HD2 ARG A 8 4.016 -3.190 -4.714 1.00 0.47 H new ATOM 0 HD3 ARG A 8 3.862 -3.478 -2.992 1.00 0.47 H new ATOM 0 HE ARG A 8 2.505 -5.619 -4.070 1.00 0.55 H new ATOM 0 HH11 ARG A 8 5.677 -4.268 -4.893 1.00 1.97 H new ATOM 0 HH12 ARG A 8 6.388 -5.853 -5.212 1.00 1.97 H new ATOM 0 HH21 ARG A 8 3.473 -7.654 -4.354 1.00 0.95 H new ATOM 0 HH22 ARG A 8 5.147 -7.761 -4.908 1.00 0.95 H new ATOM 150 N PRO A 9 -1.618 -1.805 -5.087 1.00 0.28 N ATOM 151 CA PRO A 9 -2.842 -1.794 -4.305 1.00 0.31 C ATOM 152 C PRO A 9 -2.922 -3.036 -3.412 1.00 0.24 C ATOM 153 O PRO A 9 -3.793 -3.877 -3.611 1.00 0.29 O ATOM 154 CB PRO A 9 -3.937 -1.774 -5.371 1.00 0.44 C ATOM 155 CG PRO A 9 -3.329 -2.632 -6.479 1.00 0.45 C ATOM 156 CD PRO A 9 -1.876 -2.169 -6.464 1.00 0.40 C ATOM 0 HA PRO A 9 -2.920 -0.949 -3.620 1.00 0.31 H new ATOM 0 HB2 PRO A 9 -4.873 -2.192 -5.000 1.00 0.44 H new ATOM 0 HB3 PRO A 9 -4.153 -0.762 -5.713 1.00 0.44 H new ATOM 0 HG2 PRO A 9 -3.422 -3.698 -6.269 1.00 0.45 H new ATOM 0 HG3 PRO A 9 -3.806 -2.454 -7.443 1.00 0.45 H new ATOM 0 HD2 PRO A 9 -1.205 -2.961 -6.796 1.00 0.40 H new ATOM 0 HD3 PRO A 9 -1.724 -1.321 -7.132 1.00 0.40 H new TER 164 PRO A 9 HETATM 165 N NEH A 10 -2.009 -3.173 -2.444 1.00 0.29 N HETATM 166 CA NEH A 10 -2.008 -4.291 -1.510 1.00 0.33 C HETATM 167 CB NEH A 10 -1.630 -5.604 -2.208 1.00 1.32 C HETATM 0 HB3 NEH A 10 -2.349 -5.816 -2.999 1.00 1.32 H new HETATM 0 HB2 NEH A 10 -0.633 -5.513 -2.639 1.00 1.32 H new HETATM 0 HB1 NEH A 10 -1.639 -6.417 -1.482 1.00 1.32 H new HETATM 0 HA3 NEH A 10 -1.304 -4.091 -0.702 1.00 0.33 H new HETATM 0 HA2 NEH A 10 -2.994 -4.389 -1.057 1.00 0.33 H new