USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 hydrogens (0 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 Single : A 1 HIS : no HD1:sc= -0.0566 X(o=-0.057,f=-0.057) USER MOD Single : A 1 HIS N :NH3+ -169:sc= 0 (180deg=-0.0865) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -7.107 5.986 3.439 1.00 0.00 N ATOM 2 CA HIS A 1 -5.743 5.406 3.551 1.00 0.00 C ATOM 3 C HIS A 1 -5.466 4.427 2.412 1.00 0.00 C ATOM 4 O HIS A 1 -6.361 3.705 1.974 1.00 0.00 O ATOM 5 CB HIS A 1 -5.626 4.693 4.900 1.00 0.00 C ATOM 6 CG HIS A 1 -5.840 5.596 6.074 1.00 0.00 C ATOM 7 ND1 HIS A 1 -5.053 6.701 6.329 1.00 0.00 N ATOM 8 CD2 HIS A 1 -6.761 5.556 7.067 1.00 0.00 C ATOM 9 CE1 HIS A 1 -5.480 7.298 7.428 1.00 0.00 C ATOM 10 NE2 HIS A 1 -6.514 6.625 7.893 1.00 0.00 N ATOM 0 H1 HIS A 1 -7.203 6.778 4.106 1.00 0.00 H new ATOM 0 H2 HIS A 1 -7.259 6.330 2.469 1.00 0.00 H new ATOM 0 H3 HIS A 1 -7.814 5.257 3.663 1.00 0.00 H new ATOM 0 HA HIS A 1 -5.006 6.206 3.484 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -6.354 3.883 4.938 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -4.638 4.238 4.977 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -7.543 4.821 7.187 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -5.054 8.187 7.870 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -7.045 6.860 8.731 1.00 0.00 H new ATOM 21 N PRO A 2 -4.217 4.390 1.913 1.00 0.00 N ATOM 22 CA PRO A 2 -3.831 3.496 0.820 1.00 0.00 C ATOM 23 C PRO A 2 -3.602 2.063 1.293 1.00 0.00 C ATOM 24 O PRO A 2 -2.525 1.499 1.098 1.00 0.00 O ATOM 25 CB PRO A 2 -2.526 4.111 0.321 1.00 0.00 C ATOM 26 CG PRO A 2 -1.929 4.748 1.527 1.00 0.00 C ATOM 27 CD PRO A 2 -3.085 5.219 2.373 1.00 0.00 C ATOM 0 HA PRO A 2 -4.606 3.418 0.057 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -1.864 3.352 -0.096 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -2.708 4.843 -0.466 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.310 4.038 2.075 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.286 5.583 1.248 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.889 5.074 3.435 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -3.281 6.281 2.227 1.00 0.00 H new ATOM 35 N LEU A 3 -4.621 1.480 1.915 1.00 0.00 N ATOM 36 CA LEU A 3 -4.530 0.112 2.415 1.00 0.00 C ATOM 37 C LEU A 3 -5.467 -0.826 1.657 1.00 0.00 C ATOM 38 O LEU A 3 -5.755 -1.932 2.116 1.00 0.00 O ATOM 39 CB LEU A 3 -4.821 0.081 3.921 1.00 0.00 C ATOM 40 CG LEU A 3 -6.195 0.610 4.348 1.00 0.00 C ATOM 41 CD1 LEU A 3 -7.323 -0.197 3.725 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.314 0.612 5.865 1.00 0.00 C ATOM 0 H LEU A 3 -5.519 1.933 2.085 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.513 -0.244 2.247 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.725 -0.947 4.269 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.054 0.663 4.432 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.284 1.634 3.986 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.282 0.207 4.050 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.255 -0.139 2.639 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.242 -1.238 4.039 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.295 0.990 6.153 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.192 -0.404 6.241 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.540 1.251 6.290 1.00 0.00 H new ATOM 54 N LYS A 4 -5.939 -0.380 0.495 1.00 0.00 N ATOM 55 CA LYS A 4 -6.840 -1.185 -0.322 1.00 0.00 C ATOM 56 C LYS A 4 -6.087 -2.315 -1.021 1.00 0.00 C ATOM 57 O LYS A 4 -6.687 -3.300 -1.452 1.00 0.00 O ATOM 58 CB LYS A 4 -7.546 -0.306 -1.356 1.00 0.00 C ATOM 59 CG LYS A 4 -8.509 -1.070 -2.250 1.00 0.00 C ATOM 60 CD LYS A 4 -9.181 -0.151 -3.258 1.00 0.00 C ATOM 61 CE LYS A 4 -10.146 -0.912 -4.151 1.00 0.00 C ATOM 62 NZ LYS A 4 -10.808 -0.018 -5.141 1.00 0.00 N ATOM 0 H LYS A 4 -5.712 0.533 0.100 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.586 -1.629 0.337 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.092 0.482 -0.838 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.796 0.182 -1.978 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.971 -1.858 -2.777 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.268 -1.557 -1.637 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -9.717 0.638 -2.731 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.422 0.334 -3.872 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.609 -1.701 -4.677 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.904 -1.397 -3.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.458 -0.575 -5.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.342 0.720 -4.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.087 0.426 -5.745 1.00 0.00 H new ATOM 76 N GLN A 5 -4.771 -2.166 -1.128 1.00 0.00 N ATOM 77 CA GLN A 5 -3.933 -3.173 -1.771 1.00 0.00 C ATOM 78 C GLN A 5 -2.937 -3.776 -0.778 1.00 0.00 C ATOM 79 O GLN A 5 -2.201 -4.703 -1.112 1.00 0.00 O ATOM 80 CB GLN A 5 -3.188 -2.556 -2.958 1.00 0.00 C ATOM 81 CG GLN A 5 -2.287 -3.533 -3.696 1.00 0.00 C ATOM 82 CD GLN A 5 -1.567 -2.892 -4.867 1.00 0.00 C ATOM 83 OE1 GLN A 5 -2.198 -2.389 -5.797 1.00 0.00 O ATOM 84 NE2 GLN A 5 -0.240 -2.908 -4.827 1.00 0.00 N ATOM 0 H GLN A 5 -4.260 -1.356 -0.777 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.578 -3.974 -2.131 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.916 -2.148 -3.659 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.586 -1.720 -2.602 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.552 -3.940 -3.001 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.884 -4.371 -4.056 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.241 -3.336 -4.036 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.298 -2.492 -5.587 1.00 0.00 H new ATOM 93 N TYR A 6 -2.921 -3.242 0.445 1.00 0.00 N ATOM 94 CA TYR A 6 -2.018 -3.722 1.492 1.00 0.00 C ATOM 95 C TYR A 6 -0.565 -3.350 1.193 1.00 0.00 C ATOM 96 O TYR A 6 0.345 -3.796 1.888 1.00 0.00 O ATOM 97 CB TYR A 6 -2.142 -5.242 1.662 1.00 0.00 C ATOM 98 CG TYR A 6 -3.531 -5.719 2.049 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.584 -4.825 2.231 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.786 -7.073 2.233 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.844 -5.269 2.584 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.044 -7.522 2.585 1.00 0.00 C ATOM 103 CZ TYR A 6 -6.069 -6.617 2.759 1.00 0.00 C ATOM 104 OH TYR A 6 -7.323 -7.062 3.110 1.00 0.00 O ATOM 0 H TYR A 6 -3.526 -2.474 0.735 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.311 -3.235 2.422 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.852 -5.725 0.729 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.434 -5.569 2.423 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.413 -3.768 2.094 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.986 -7.786 2.098 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.649 -4.562 2.722 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.224 -8.578 2.723 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.312 -8.038 3.192 1.00 0.00 H new ATOM 114 N TRP A 7 -0.358 -2.526 0.162 1.00 0.00 N ATOM 115 CA TRP A 7 0.980 -2.080 -0.234 1.00 0.00 C ATOM 116 C TRP A 7 2.001 -3.218 -0.152 1.00 0.00 C ATOM 117 O TRP A 7 1.634 -4.389 -0.065 1.00 0.00 O ATOM 118 CB TRP A 7 1.424 -0.899 0.638 1.00 0.00 C ATOM 119 CG TRP A 7 1.500 -1.221 2.100 1.00 0.00 C ATOM 120 CD1 TRP A 7 2.289 -2.164 2.694 1.00 0.00 C ATOM 121 CD2 TRP A 7 0.753 -0.601 3.153 1.00 0.00 C ATOM 122 NE1 TRP A 7 2.082 -2.165 4.051 1.00 0.00 N ATOM 123 CE2 TRP A 7 1.143 -1.216 4.358 1.00 0.00 C ATOM 124 CE3 TRP A 7 -0.204 0.416 3.195 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.607 -0.846 5.590 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -0.737 0.780 4.418 1.00 0.00 C ATOM 127 CH2 TRP A 7 -0.330 0.151 5.601 1.00 0.00 C ATOM 0 H TRP A 7 -1.108 -2.151 -0.418 1.00 0.00 H new ATOM 0 HA TRP A 7 0.930 -1.756 -1.274 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.402 -0.557 0.300 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.729 -0.071 0.493 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.976 -2.814 2.172 1.00 0.00 H new ATOM 0 HE1 TRP A 7 2.551 -2.774 4.722 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.522 0.909 2.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.920 -1.329 6.504 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -1.480 1.563 4.461 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -0.764 0.459 6.541 1.00 0.00 H new ATOM 138 N TRP A 8 3.283 -2.864 -0.187 1.00 0.00 N ATOM 139 CA TRP A 8 4.352 -3.853 -0.117 1.00 0.00 C ATOM 140 C TRP A 8 5.696 -3.138 0.059 1.00 0.00 C ATOM 141 O TRP A 8 6.078 -2.794 1.178 1.00 0.00 O ATOM 142 CB TRP A 8 4.347 -4.715 -1.387 1.00 0.00 C ATOM 143 CG TRP A 8 5.385 -5.806 -1.421 1.00 0.00 C ATOM 144 CD1 TRP A 8 5.602 -6.670 -2.457 1.00 0.00 C ATOM 145 CD2 TRP A 8 6.285 -6.215 -0.370 1.00 0.00 C ATOM 146 NE1 TRP A 8 6.615 -7.541 -2.148 1.00 0.00 N ATOM 147 CE2 TRP A 8 7.045 -7.291 -0.873 1.00 0.00 C ATOM 148 CE3 TRP A 8 6.543 -5.770 0.934 1.00 0.00 C ATOM 149 CZ2 TRP A 8 8.033 -7.925 -0.124 1.00 0.00 C ATOM 150 CZ3 TRP A 8 7.522 -6.404 1.675 1.00 0.00 C ATOM 151 CH2 TRP A 8 8.258 -7.469 1.144 1.00 0.00 C ATOM 0 H TRP A 8 3.606 -1.899 -0.263 1.00 0.00 H new ATOM 0 HA TRP A 8 4.194 -4.509 0.739 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.362 -5.168 -1.496 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.496 -4.065 -2.249 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.053 -6.667 -3.387 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.988 -8.260 -2.768 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.986 -4.945 1.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 8.601 -8.748 -0.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.723 -6.071 2.683 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.019 -7.940 1.749 1.00 0.00 H new ATOM 162 N ARG A 9 6.401 -2.907 -1.042 1.00 0.00 N ATOM 163 CA ARG A 9 7.689 -2.225 -0.992 1.00 0.00 C ATOM 164 C ARG A 9 7.513 -0.731 -0.706 1.00 0.00 C ATOM 165 O ARG A 9 8.178 -0.184 0.174 1.00 0.00 O ATOM 166 CB ARG A 9 8.455 -2.423 -2.302 1.00 0.00 C ATOM 167 CG ARG A 9 8.751 -3.880 -2.621 1.00 0.00 C ATOM 168 CD ARG A 9 9.595 -4.528 -1.536 1.00 0.00 C ATOM 169 NE ARG A 9 9.889 -5.928 -1.832 1.00 0.00 N ATOM 170 CZ ARG A 9 10.612 -6.718 -1.040 1.00 0.00 C ATOM 171 NH1 ARG A 9 11.113 -6.250 0.097 1.00 0.00 N ATOM 172 NH2 ARG A 9 10.834 -7.979 -1.385 1.00 0.00 N ATOM 0 H ARG A 9 6.104 -3.181 -1.978 1.00 0.00 H new ATOM 0 HA ARG A 9 8.265 -2.663 -0.177 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.878 -1.991 -3.119 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.395 -1.873 -2.250 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.815 -4.427 -2.730 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.272 -3.946 -3.576 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.529 -3.977 -1.426 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.072 -4.462 -0.582 1.00 0.00 H new ATOM 0 HE ARG A 9 9.519 -6.324 -2.696 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.945 -5.281 0.368 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.666 -6.859 0.700 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.451 -8.344 -2.257 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.388 -8.584 -0.778 1.00 0.00 H new ATOM 186 N PRO A 10 6.615 -0.045 -1.442 1.00 0.00 N ATOM 187 CA PRO A 10 6.374 1.386 -1.245 1.00 0.00 C ATOM 188 C PRO A 10 5.488 1.665 -0.035 1.00 0.00 C ATOM 189 O PRO A 10 4.281 1.872 -0.170 1.00 0.00 O ATOM 190 CB PRO A 10 5.662 1.793 -2.533 1.00 0.00 C ATOM 191 CG PRO A 10 4.925 0.568 -2.953 1.00 0.00 C ATOM 192 CD PRO A 10 5.769 -0.602 -2.519 1.00 0.00 C ATOM 0 HA PRO A 10 7.295 1.937 -1.052 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.982 2.628 -2.364 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.372 2.110 -3.296 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.939 0.529 -2.490 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.771 0.557 -4.032 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.154 -1.427 -2.159 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.371 -0.988 -3.342 1.00 0.00 H new