USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 111 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 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.263 X(o=-0.26,f=-0.69) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 9 HIS : no HE2:sc= 0.194 K(o=0.19,f=-0.92) USER MOD Single : A 10 SER OG : rot -26:sc= 0.195 USER MOD Single : A 13 GLN : amide:sc= -0.211 K(o=-0.21,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 27 N TYR A 2 3.219 1.010 -0.048 1.00 0.00 N ATOM 28 CA TYR A 2 1.986 0.375 0.374 1.00 0.00 C ATOM 29 C TYR A 2 1.403 0.844 1.698 1.00 0.00 C ATOM 30 O TYR A 2 1.851 0.441 2.770 1.00 0.00 O ATOM 31 CB TYR A 2 2.033 -1.141 0.239 1.00 0.00 C ATOM 32 CG TYR A 2 1.883 -1.619 -1.187 1.00 0.00 C ATOM 33 CD1 TYR A 2 0.688 -1.380 -1.881 1.00 0.00 C ATOM 34 CD2 TYR A 2 2.938 -2.298 -1.815 1.00 0.00 C ATOM 35 CE1 TYR A 2 0.545 -1.816 -3.206 1.00 0.00 C ATOM 36 CE2 TYR A 2 2.800 -2.744 -3.137 1.00 0.00 C ATOM 37 CZ TYR A 2 1.600 -2.505 -3.838 1.00 0.00 C ATOM 38 OH TYR A 2 1.458 -2.934 -5.125 1.00 0.00 O ATOM 0 HA TYR A 2 1.255 0.741 -0.347 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.979 -1.505 0.639 1.00 0.00 H new ATOM 0 HB3 TYR A 2 1.240 -1.578 0.847 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -0.123 -0.859 -1.394 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.858 -2.477 -1.279 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -0.373 -1.624 -3.742 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.612 -3.270 -3.618 1.00 0.00 H new ATOM 0 HH TYR A 2 2.277 -3.390 -5.410 1.00 0.00 H new ATOM 48 N HIS A 3 0.388 1.702 1.605 1.00 0.00 N ATOM 49 CA HIS A 3 -0.329 2.218 2.761 1.00 0.00 C ATOM 50 C HIS A 3 -1.304 1.188 3.330 1.00 0.00 C ATOM 51 O HIS A 3 -1.734 1.305 4.479 1.00 0.00 O ATOM 52 CB HIS A 3 -1.063 3.483 2.324 1.00 0.00 C ATOM 53 CG HIS A 3 -2.026 3.251 1.189 1.00 0.00 C ATOM 54 ND1 HIS A 3 -3.267 2.619 1.296 1.00 0.00 N ATOM 55 CD2 HIS A 3 -1.836 3.655 -0.100 1.00 0.00 C ATOM 56 CE1 HIS A 3 -3.790 2.652 0.058 1.00 0.00 C ATOM 57 NE2 HIS A 3 -2.951 3.263 -0.797 1.00 0.00 N ATOM 0 H HIS A 3 0.040 2.059 0.715 1.00 0.00 H new ATOM 0 HA HIS A 3 0.377 2.444 3.560 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.607 3.891 3.175 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -0.332 4.233 2.023 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -0.978 4.179 -0.494 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -4.752 2.244 -0.213 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -3.115 3.410 -1.793 1.00 0.00 H new ATOM 65 N ARG A 4 -1.650 0.175 2.530 1.00 0.00 N ATOM 66 CA ARG A 4 -2.533 -0.910 2.945 1.00 0.00 C ATOM 67 C ARG A 4 -1.792 -1.963 3.767 1.00 0.00 C ATOM 68 O ARG A 4 -2.243 -3.104 3.851 1.00 0.00 O ATOM 69 CB ARG A 4 -3.198 -1.556 1.726 1.00 0.00 C ATOM 70 CG ARG A 4 -2.167 -2.194 0.794 1.00 0.00 C ATOM 71 CD ARG A 4 -2.827 -3.312 -0.015 1.00 0.00 C ATOM 72 NE ARG A 4 -1.867 -3.925 -0.944 1.00 0.00 N ATOM 73 CZ ARG A 4 -1.676 -5.240 -1.085 1.00 0.00 C ATOM 74 NH1 ARG A 4 -2.372 -6.115 -0.369 1.00 0.00 N ATOM 75 NH2 ARG A 4 -0.776 -5.690 -1.954 1.00 0.00 N ATOM 0 H ARG A 4 -1.320 0.088 1.569 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.304 -0.478 3.583 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.908 -2.314 2.057 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.767 -0.804 1.180 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.754 -1.441 0.123 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.336 -2.594 1.375 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.221 -4.071 0.661 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.674 -2.912 -0.573 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.306 -3.301 -1.523 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.066 -5.787 0.302 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.212 -7.115 -0.490 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.232 -5.032 -2.512 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.629 -6.694 -2.063 1.00 0.00 H new ATOM 89 N LEU A 5 -0.659 -1.604 4.373 1.00 0.00 N ATOM 90 CA LEU A 5 0.154 -2.556 5.116 1.00 0.00 C ATOM 91 C LEU A 5 -0.651 -3.222 6.237 1.00 0.00 C ATOM 92 O LEU A 5 -0.355 -4.351 6.615 1.00 0.00 O ATOM 93 CB LEU A 5 1.380 -1.816 5.666 1.00 0.00 C ATOM 94 CG LEU A 5 2.281 -2.699 6.538 1.00 0.00 C ATOM 95 CD1 LEU A 5 2.848 -3.863 5.727 1.00 0.00 C ATOM 96 CD2 LEU A 5 3.445 -1.865 7.075 1.00 0.00 C ATOM 0 H LEU A 5 -0.286 -0.655 4.361 1.00 0.00 H new ATOM 0 HA LEU A 5 0.479 -3.358 4.453 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.964 -1.425 4.833 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.046 -0.959 6.252 1.00 0.00 H new ATOM 0 HG LEU A 5 1.683 -3.093 7.360 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.484 -4.476 6.366 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.029 -4.470 5.341 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.436 -3.475 4.895 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.086 -2.492 7.695 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.023 -1.468 6.241 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.056 -1.040 7.673 1.00 0.00 H new ATOM 108 N SER A 6 -1.669 -2.532 6.765 1.00 0.00 N ATOM 109 CA SER A 6 -2.500 -3.071 7.827 1.00 0.00 C ATOM 110 C SER A 6 -3.346 -4.251 7.340 1.00 0.00 C ATOM 111 O SER A 6 -3.846 -5.028 8.152 1.00 0.00 O ATOM 112 CB SER A 6 -3.396 -1.958 8.366 1.00 0.00 C ATOM 113 OG SER A 6 -4.254 -1.493 7.345 1.00 0.00 O ATOM 0 H SER A 6 -1.931 -1.593 6.465 1.00 0.00 H new ATOM 0 HA SER A 6 -1.854 -3.446 8.621 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.984 -2.328 9.206 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.785 -1.137 8.741 1.00 0.00 H new ATOM 0 HG SER A 6 -4.827 -0.781 7.698 1.00 0.00 H new ATOM 119 N HIS A 7 -3.512 -4.397 6.021 1.00 0.00 N ATOM 120 CA HIS A 7 -4.273 -5.490 5.441 1.00 0.00 C ATOM 121 C HIS A 7 -3.462 -6.784 5.479 1.00 0.00 C ATOM 122 O HIS A 7 -4.023 -7.874 5.564 1.00 0.00 O ATOM 123 CB HIS A 7 -4.626 -5.122 4.002 1.00 0.00 C ATOM 124 CG HIS A 7 -5.684 -6.005 3.394 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.491 -7.313 2.944 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.980 -5.638 3.167 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.684 -7.701 2.457 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.593 -6.718 2.576 1.00 0.00 N ATOM 0 H HIS A 7 -3.119 -3.756 5.332 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.185 -5.652 6.015 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.969 -4.088 3.974 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.725 -5.176 3.391 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.434 -4.687 3.405 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.884 -8.672 2.028 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -8.568 -6.765 2.280 1.00 0.00 H new ATOM 136 N ILE A 8 -2.133 -6.667 5.416 1.00 0.00 N ATOM 137 CA ILE A 8 -1.258 -7.824 5.456 1.00 0.00 C ATOM 138 C ILE A 8 -1.190 -8.395 6.872 1.00 0.00 C ATOM 139 O ILE A 8 -1.153 -9.613 7.052 1.00 0.00 O ATOM 140 CB ILE A 8 0.129 -7.432 4.930 1.00 0.00 C ATOM 141 CG1 ILE A 8 -0.003 -6.984 3.465 1.00 0.00 C ATOM 142 CG2 ILE A 8 1.104 -8.607 5.055 1.00 0.00 C ATOM 143 CD1 ILE A 8 1.331 -6.545 2.864 1.00 0.00 C ATOM 0 H ILE A 8 -1.645 -5.775 5.337 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.657 -8.609 4.813 1.00 0.00 H new ATOM 0 HB ILE A 8 0.527 -6.609 5.524 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.412 -7.803 2.874 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.714 -6.160 3.403 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.082 -8.310 4.677 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.192 -8.897 6.102 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.732 -9.452 4.475 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.181 -6.239 1.829 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.730 -5.707 3.436 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.036 -7.375 2.898 1.00 0.00 H new ATOM 155 N HIS A 9 -1.176 -7.522 7.885 1.00 0.00 N ATOM 156 CA HIS A 9 -1.136 -7.952 9.275 1.00 0.00 C ATOM 157 C HIS A 9 -2.474 -8.526 9.731 1.00 0.00 C ATOM 158 O HIS A 9 -2.497 -9.407 10.587 1.00 0.00 O ATOM 159 CB HIS A 9 -0.729 -6.778 10.164 1.00 0.00 C ATOM 160 CG HIS A 9 0.707 -6.366 9.979 1.00 0.00 C ATOM 161 ND1 HIS A 9 1.248 -5.820 8.813 1.00 0.00 N ATOM 162 CD2 HIS A 9 1.676 -6.423 10.939 1.00 0.00 C ATOM 163 CE1 HIS A 9 2.536 -5.575 9.098 1.00 0.00 C ATOM 164 NE2 HIS A 9 2.824 -5.935 10.363 1.00 0.00 N ATOM 0 H HIS A 9 -1.192 -6.510 7.761 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.397 -8.748 9.361 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -1.375 -5.927 9.950 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.892 -7.047 11.208 1.00 0.00 H new ATOM 0 HD1 HIS A 9 0.766 -5.645 7.931 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.563 -6.781 11.952 1.00 0.00 H new ATOM 0 HE1 HIS A 9 3.246 -5.147 8.406 1.00 0.00 H new ATOM 172 N SER A 10 -3.592 -8.043 9.176 1.00 0.00 N ATOM 173 CA SER A 10 -4.903 -8.554 9.554 1.00 0.00 C ATOM 174 C SER A 10 -5.157 -9.918 8.920 1.00 0.00 C ATOM 175 O SER A 10 -5.947 -10.704 9.446 1.00 0.00 O ATOM 176 CB SER A 10 -5.985 -7.555 9.146 1.00 0.00 C ATOM 177 OG SER A 10 -6.074 -7.460 7.741 1.00 0.00 O ATOM 0 H SER A 10 -3.610 -7.306 8.471 1.00 0.00 H new ATOM 0 HA SER A 10 -4.932 -8.681 10.636 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.946 -7.865 9.556 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.760 -6.575 9.568 1.00 0.00 H new ATOM 0 HG SER A 10 -5.210 -7.693 7.342 1.00 0.00 H new ATOM 183 N ARG A 11 -4.494 -10.214 7.795 1.00 0.00 N ATOM 184 CA ARG A 11 -4.607 -11.511 7.146 1.00 0.00 C ATOM 185 C ARG A 11 -3.876 -12.577 7.960 1.00 0.00 C ATOM 186 O ARG A 11 -4.289 -13.734 7.983 1.00 0.00 O ATOM 187 CB ARG A 11 -4.033 -11.407 5.729 1.00 0.00 C ATOM 188 CG ARG A 11 -4.189 -12.727 4.972 1.00 0.00 C ATOM 189 CD ARG A 11 -3.681 -12.596 3.535 1.00 0.00 C ATOM 190 NE ARG A 11 -2.233 -12.354 3.496 1.00 0.00 N ATOM 191 CZ ARG A 11 -1.627 -11.540 2.629 1.00 0.00 C ATOM 192 NH1 ARG A 11 -2.319 -10.877 1.704 1.00 0.00 N ATOM 193 NH2 ARG A 11 -0.308 -11.379 2.688 1.00 0.00 N ATOM 0 H ARG A 11 -3.871 -9.562 7.318 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.655 -11.805 7.085 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.541 -10.610 5.185 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.978 -11.136 5.780 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.637 -13.513 5.487 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.237 -13.025 4.966 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.914 -13.506 2.981 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.201 -11.778 3.037 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.651 -12.841 4.178 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.332 -10.986 1.649 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.836 -10.260 1.051 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.235 -11.876 3.393 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.160 -10.758 2.028 1.00 0.00 H new ATOM 207 N LEU A 12 -2.788 -12.180 8.628 1.00 0.00 N ATOM 208 CA LEU A 12 -2.033 -13.070 9.491 1.00 0.00 C ATOM 209 C LEU A 12 -2.770 -13.267 10.817 1.00 0.00 C ATOM 210 O LEU A 12 -2.644 -14.316 11.445 1.00 0.00 O ATOM 211 CB LEU A 12 -0.634 -12.476 9.671 1.00 0.00 C ATOM 212 CG LEU A 12 0.223 -13.248 10.682 1.00 0.00 C ATOM 213 CD1 LEU A 12 1.692 -13.131 10.283 1.00 0.00 C ATOM 214 CD2 LEU A 12 0.081 -12.658 12.087 1.00 0.00 C ATOM 0 H LEU A 12 -2.413 -11.233 8.580 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.933 -14.061 9.048 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.125 -12.463 8.707 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.725 -11.440 9.997 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.111 -14.286 10.685 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.308 -13.678 10.997 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.833 -13.550 9.287 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.986 -12.081 10.279 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.699 -13.224 12.784 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.404 -11.617 12.079 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.962 -12.712 12.401 1.00 0.00 H new ATOM 226 N GLN A 13 -3.535 -12.258 11.243 1.00 0.00 N ATOM 227 CA GLN A 13 -4.296 -12.326 12.484 1.00 0.00 C ATOM 228 C GLN A 13 -5.529 -13.215 12.317 1.00 0.00 C ATOM 229 O GLN A 13 -5.991 -13.818 13.282 1.00 0.00 O ATOM 230 CB GLN A 13 -4.681 -10.901 12.894 1.00 0.00 C ATOM 231 CG GLN A 13 -5.532 -10.860 14.168 1.00 0.00 C ATOM 232 CD GLN A 13 -4.787 -11.369 15.396 1.00 0.00 C ATOM 233 OE1 GLN A 13 -3.576 -11.576 15.374 1.00 0.00 O ATOM 234 NE2 GLN A 13 -5.514 -11.581 16.492 1.00 0.00 N ATOM 0 H GLN A 13 -3.641 -11.378 10.738 1.00 0.00 H new ATOM 0 HA GLN A 13 -3.689 -12.775 13.270 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.775 -10.315 13.048 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.231 -10.429 12.080 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -5.860 -9.836 14.347 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -6.429 -11.461 14.019 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.518 -11.400 16.481 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.067 -11.924 17.342 1.00 0.00 H new ATOM 243 N ASP A 14 -6.060 -13.296 11.092 1.00 0.00 N ATOM 244 CA ASP A 14 -7.201 -14.135 10.771 1.00 0.00 C ATOM 245 C ASP A 14 -6.883 -15.625 10.612 1.00 0.00 C ATOM 246 O ASP A 14 -7.776 -16.424 10.333 1.00 0.00 O ATOM 247 CB ASP A 14 -7.973 -13.576 9.570 1.00 0.00 C ATOM 248 CG ASP A 14 -8.764 -12.313 9.911 1.00 0.00 C ATOM 249 OD1 ASP A 14 -8.745 -11.899 11.093 1.00 0.00 O ATOM 250 OD2 ASP A 14 -9.392 -11.770 8.975 1.00 0.00 O ATOM 0 H ASP A 14 -5.700 -12.773 10.294 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.846 -14.095 11.649 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.273 -13.354 8.765 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.657 -14.338 9.197 1.00 0.00 H new