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= -0.366 X(o=-0.37,f=-0.86) 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=-0.3) USER MOD Single : A 9 HIS : no HE2:sc= 0.0832 K(o=0.083,f=-0.82) USER MOD Single : A 10 SER OG : rot -66:sc= 0.0894 USER MOD Single : A 13 GLN : amide:sc= -0.208 K(o=-0.21,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 27 N TYR A 2 3.314 2.967 1.715 1.00 0.00 N ATOM 28 CA TYR A 2 2.142 2.107 1.700 1.00 0.00 C ATOM 29 C TYR A 2 1.352 2.016 2.998 1.00 0.00 C ATOM 30 O TYR A 2 1.727 1.296 3.921 1.00 0.00 O ATOM 31 CB TYR A 2 2.414 0.746 1.072 1.00 0.00 C ATOM 32 CG TYR A 2 2.494 0.792 -0.436 1.00 0.00 C ATOM 33 CD1 TYR A 2 1.349 1.118 -1.178 1.00 0.00 C ATOM 34 CD2 TYR A 2 3.704 0.519 -1.091 1.00 0.00 C ATOM 35 CE1 TYR A 2 1.411 1.175 -2.576 1.00 0.00 C ATOM 36 CE2 TYR A 2 3.768 0.567 -2.493 1.00 0.00 C ATOM 37 CZ TYR A 2 2.623 0.898 -3.240 1.00 0.00 C ATOM 38 OH TYR A 2 2.683 0.949 -4.602 1.00 0.00 O ATOM 0 HA TYR A 2 1.458 2.638 1.038 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.350 0.351 1.467 1.00 0.00 H new ATOM 0 HB3 TYR A 2 1.626 0.053 1.367 1.00 0.00 H new ATOM 0 HD1 TYR A 2 0.418 1.325 -0.671 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.585 0.272 -0.518 1.00 0.00 H new ATOM 0 HE1 TYR A 2 0.530 1.431 -3.145 1.00 0.00 H new ATOM 0 HE2 TYR A 2 4.697 0.350 -2.998 1.00 0.00 H new ATOM 0 HH TYR A 2 3.592 0.733 -4.898 1.00 0.00 H new ATOM 48 N HIS A 3 0.247 2.759 3.056 1.00 0.00 N ATOM 49 CA HIS A 3 -0.645 2.773 4.205 1.00 0.00 C ATOM 50 C HIS A 3 -1.541 1.534 4.245 1.00 0.00 C ATOM 51 O HIS A 3 -2.073 1.192 5.298 1.00 0.00 O ATOM 52 CB HIS A 3 -1.474 4.045 4.123 1.00 0.00 C ATOM 53 CG HIS A 3 -2.280 4.155 2.854 1.00 0.00 C ATOM 54 ND1 HIS A 3 -3.439 3.432 2.571 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.001 4.995 1.814 1.00 0.00 C ATOM 56 CE1 HIS A 3 -3.827 3.851 1.354 1.00 0.00 C ATOM 57 NE2 HIS A 3 -2.985 4.785 0.879 1.00 0.00 N ATOM 0 H HIS A 3 -0.053 3.372 2.298 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.062 2.754 5.126 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -2.149 4.085 4.978 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -0.811 4.907 4.199 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -1.174 5.685 1.741 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -4.698 3.486 0.829 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -3.063 5.257 -0.022 1.00 0.00 H new ATOM 65 N ARG A 4 -1.706 0.859 3.100 1.00 0.00 N ATOM 66 CA ARG A 4 -2.508 -0.354 2.997 1.00 0.00 C ATOM 67 C ARG A 4 -1.747 -1.590 3.479 1.00 0.00 C ATOM 68 O ARG A 4 -2.211 -2.710 3.280 1.00 0.00 O ATOM 69 CB ARG A 4 -3.048 -0.515 1.573 1.00 0.00 C ATOM 70 CG ARG A 4 -1.973 -0.565 0.483 1.00 0.00 C ATOM 71 CD ARG A 4 -1.173 -1.869 0.497 1.00 0.00 C ATOM 72 NE ARG A 4 -0.291 -1.962 -0.669 1.00 0.00 N ATOM 73 CZ ARG A 4 -0.621 -2.549 -1.824 1.00 0.00 C ATOM 74 NH1 ARG A 4 -1.817 -3.106 -1.995 1.00 0.00 N ATOM 75 NH2 ARG A 4 0.256 -2.579 -2.824 1.00 0.00 N ATOM 0 H ARG A 4 -1.282 1.146 2.218 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.363 -0.254 3.666 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.639 -1.430 1.524 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.724 0.313 1.360 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.445 -0.444 -0.492 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.291 0.275 0.613 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.580 -1.925 1.410 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -1.857 -2.718 0.508 1.00 0.00 H new ATOM 0 HE ARG A 4 0.639 -1.550 -0.595 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.500 -3.090 -1.238 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.051 -3.549 -2.883 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.176 -2.155 -2.708 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.008 -3.026 -3.707 1.00 0.00 H new ATOM 89 N LEU A 5 -0.586 -1.402 4.110 1.00 0.00 N ATOM 90 CA LEU A 5 0.237 -2.508 4.585 1.00 0.00 C ATOM 91 C LEU A 5 -0.519 -3.373 5.596 1.00 0.00 C ATOM 92 O LEU A 5 -0.231 -4.563 5.725 1.00 0.00 O ATOM 93 CB LEU A 5 1.517 -1.922 5.192 1.00 0.00 C ATOM 94 CG LEU A 5 2.411 -2.978 5.850 1.00 0.00 C ATOM 95 CD1 LEU A 5 2.897 -4.002 4.827 1.00 0.00 C ATOM 96 CD2 LEU A 5 3.626 -2.287 6.465 1.00 0.00 C ATOM 0 H LEU A 5 -0.194 -0.481 4.304 1.00 0.00 H new ATOM 0 HA LEU A 5 0.492 -3.164 3.752 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.082 -1.413 4.411 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.248 -1.170 5.933 1.00 0.00 H new ATOM 0 HG LEU A 5 1.830 -3.494 6.614 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.529 -4.739 5.322 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.039 -4.503 4.378 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.470 -3.496 4.050 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.268 -3.031 6.936 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.183 -1.768 5.685 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.295 -1.567 7.214 1.00 0.00 H new ATOM 108 N SER A 6 -1.483 -2.783 6.308 1.00 0.00 N ATOM 109 CA SER A 6 -2.264 -3.501 7.311 1.00 0.00 C ATOM 110 C SER A 6 -3.140 -4.580 6.673 1.00 0.00 C ATOM 111 O SER A 6 -3.676 -5.430 7.381 1.00 0.00 O ATOM 112 CB SER A 6 -3.132 -2.504 8.076 1.00 0.00 C ATOM 113 OG SER A 6 -4.061 -1.901 7.199 1.00 0.00 O ATOM 0 H SER A 6 -1.740 -1.801 6.205 1.00 0.00 H new ATOM 0 HA SER A 6 -1.577 -3.999 7.995 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.659 -3.012 8.884 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.504 -1.740 8.536 1.00 0.00 H new ATOM 0 HG SER A 6 -4.615 -1.264 7.697 1.00 0.00 H new ATOM 119 N HIS A 7 -3.285 -4.554 5.342 1.00 0.00 N ATOM 120 CA HIS A 7 -4.051 -5.551 4.617 1.00 0.00 C ATOM 121 C HIS A 7 -3.363 -6.911 4.676 1.00 0.00 C ATOM 122 O HIS A 7 -4.020 -7.945 4.578 1.00 0.00 O ATOM 123 CB HIS A 7 -4.196 -5.086 3.169 1.00 0.00 C ATOM 124 CG HIS A 7 -5.084 -5.960 2.330 1.00 0.00 C ATOM 125 ND1 HIS A 7 -4.715 -7.178 1.749 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.377 -5.682 1.995 1.00 0.00 C ATOM 127 CE1 HIS A 7 -5.802 -7.604 1.088 1.00 0.00 C ATOM 128 NE2 HIS A 7 -6.815 -6.730 1.217 1.00 0.00 N ATOM 0 H HIS A 7 -2.871 -3.837 4.746 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.035 -5.662 5.073 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.593 -4.071 3.163 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.208 -5.045 2.711 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.946 -4.810 2.284 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -5.856 -8.526 0.527 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.745 -6.826 0.810 1.00 0.00 H new ATOM 136 N ILE A 8 -2.037 -6.918 4.840 1.00 0.00 N ATOM 137 CA ILE A 8 -1.276 -8.158 4.901 1.00 0.00 C ATOM 138 C ILE A 8 -1.261 -8.708 6.327 1.00 0.00 C ATOM 139 O ILE A 8 -1.295 -9.920 6.525 1.00 0.00 O ATOM 140 CB ILE A 8 0.145 -7.904 4.381 1.00 0.00 C ATOM 141 CG1 ILE A 8 0.071 -7.423 2.924 1.00 0.00 C ATOM 142 CG2 ILE A 8 0.995 -9.174 4.489 1.00 0.00 C ATOM 143 CD1 ILE A 8 1.449 -7.108 2.347 1.00 0.00 C ATOM 0 H ILE A 8 -1.472 -6.074 4.933 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.749 -8.910 4.269 1.00 0.00 H new ATOM 0 HB ILE A 8 0.619 -7.134 4.990 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.409 -8.189 2.315 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.556 -6.533 2.869 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.999 -8.973 4.115 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.052 -9.486 5.532 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.540 -9.968 3.897 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.343 -6.772 1.315 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.920 -6.322 2.938 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.069 -8.004 2.375 1.00 0.00 H new ATOM 155 N HIS A 9 -1.217 -7.822 7.323 1.00 0.00 N ATOM 156 CA HIS A 9 -1.163 -8.222 8.723 1.00 0.00 C ATOM 157 C HIS A 9 -2.513 -8.715 9.233 1.00 0.00 C ATOM 158 O HIS A 9 -2.559 -9.466 10.204 1.00 0.00 O ATOM 159 CB HIS A 9 -0.674 -7.049 9.571 1.00 0.00 C ATOM 160 CG HIS A 9 0.751 -6.659 9.275 1.00 0.00 C ATOM 161 ND1 HIS A 9 1.210 -6.124 8.069 1.00 0.00 N ATOM 162 CD2 HIS A 9 1.791 -6.736 10.157 1.00 0.00 C ATOM 163 CE1 HIS A 9 2.521 -5.908 8.253 1.00 0.00 C ATOM 164 NE2 HIS A 9 2.899 -6.266 9.493 1.00 0.00 N ATOM 0 H HIS A 9 -1.218 -6.812 7.179 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.465 -9.055 8.806 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -1.322 -6.190 9.400 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.761 -7.310 10.626 1.00 0.00 H new ATOM 0 HD1 HIS A 9 0.664 -5.937 7.228 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.751 -7.095 11.175 1.00 0.00 H new ATOM 0 HE1 HIS A 9 3.185 -5.501 7.505 1.00 0.00 H new ATOM 172 N SER A 10 -3.618 -8.314 8.597 1.00 0.00 N ATOM 173 CA SER A 10 -4.939 -8.749 9.028 1.00 0.00 C ATOM 174 C SER A 10 -5.112 -10.247 8.783 1.00 0.00 C ATOM 175 O SER A 10 -5.950 -10.884 9.419 1.00 0.00 O ATOM 176 CB SER A 10 -6.011 -7.956 8.279 1.00 0.00 C ATOM 177 OG SER A 10 -5.962 -8.252 6.899 1.00 0.00 O ATOM 0 H SER A 10 -3.619 -7.693 7.788 1.00 0.00 H new ATOM 0 HA SER A 10 -5.044 -8.564 10.097 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.997 -8.199 8.676 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.859 -6.888 8.435 1.00 0.00 H new ATOM 0 HG SER A 10 -5.121 -7.919 6.523 1.00 0.00 H new ATOM 183 N ARG A 11 -4.318 -10.820 7.868 1.00 0.00 N ATOM 184 CA ARG A 11 -4.358 -12.248 7.582 1.00 0.00 C ATOM 185 C ARG A 11 -3.703 -13.041 8.708 1.00 0.00 C ATOM 186 O ARG A 11 -4.051 -14.199 8.928 1.00 0.00 O ATOM 187 CB ARG A 11 -3.646 -12.525 6.255 1.00 0.00 C ATOM 188 CG ARG A 11 -4.316 -11.779 5.103 1.00 0.00 C ATOM 189 CD ARG A 11 -3.587 -12.049 3.786 1.00 0.00 C ATOM 190 NE ARG A 11 -3.640 -13.468 3.415 1.00 0.00 N ATOM 191 CZ ARG A 11 -4.606 -14.018 2.670 1.00 0.00 C ATOM 192 NH1 ARG A 11 -5.614 -13.289 2.202 1.00 0.00 N ATOM 193 NH2 ARG A 11 -4.563 -15.317 2.387 1.00 0.00 N ATOM 0 H ARG A 11 -3.636 -10.304 7.312 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.399 -12.563 7.505 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.602 -12.222 6.329 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.654 -13.596 6.052 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.357 -12.091 5.018 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.319 -10.709 5.310 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.034 -11.449 2.993 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.547 -11.735 3.875 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.891 -14.075 3.747 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.661 -12.291 2.409 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.341 -13.727 1.636 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.796 -15.890 2.738 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.297 -15.740 1.819 1.00 0.00 H new ATOM 207 N LEU A 12 -2.757 -12.421 9.419 1.00 0.00 N ATOM 208 CA LEU A 12 -2.098 -13.041 10.554 1.00 0.00 C ATOM 209 C LEU A 12 -2.980 -12.916 11.799 1.00 0.00 C ATOM 210 O LEU A 12 -2.941 -13.778 12.673 1.00 0.00 O ATOM 211 CB LEU A 12 -0.724 -12.380 10.730 1.00 0.00 C ATOM 212 CG LEU A 12 0.012 -12.839 11.991 1.00 0.00 C ATOM 213 CD1 LEU A 12 1.517 -12.794 11.733 1.00 0.00 C ATOM 214 CD2 LEU A 12 -0.280 -11.921 13.179 1.00 0.00 C ATOM 0 H LEU A 12 -2.432 -11.475 9.218 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.945 -14.107 10.388 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.108 -12.600 9.858 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.851 -11.298 10.765 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.328 -13.848 12.225 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.049 -13.120 12.627 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.764 -13.455 10.903 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.813 -11.775 11.485 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.260 -12.278 14.056 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.042 -10.907 12.943 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.350 -11.923 13.386 1.00 0.00 H new ATOM 226 N GLN A 13 -3.777 -11.845 11.869 1.00 0.00 N ATOM 227 CA GLN A 13 -4.685 -11.631 12.988 1.00 0.00 C ATOM 228 C GLN A 13 -5.924 -12.516 12.865 1.00 0.00 C ATOM 229 O GLN A 13 -6.592 -12.787 13.860 1.00 0.00 O ATOM 230 CB GLN A 13 -5.088 -10.154 13.054 1.00 0.00 C ATOM 231 CG GLN A 13 -3.884 -9.256 13.353 1.00 0.00 C ATOM 232 CD GLN A 13 -3.306 -9.480 14.747 1.00 0.00 C ATOM 233 OE1 GLN A 13 -3.896 -10.159 15.584 1.00 0.00 O ATOM 234 NE2 GLN A 13 -2.139 -8.906 15.011 1.00 0.00 N ATOM 0 H GLN A 13 -3.808 -11.114 11.159 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.169 -11.903 13.909 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -5.539 -9.856 12.107 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.846 -10.017 13.825 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.108 -9.439 12.610 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.182 -8.212 13.252 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.672 -8.348 14.296 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.709 -9.023 15.928 1.00 0.00 H new ATOM 243 N ASP A 14 -6.235 -12.971 11.649 1.00 0.00 N ATOM 244 CA ASP A 14 -7.349 -13.879 11.404 1.00 0.00 C ATOM 245 C ASP A 14 -7.075 -15.344 11.748 1.00 0.00 C ATOM 246 O ASP A 14 -7.931 -16.202 11.542 1.00 0.00 O ATOM 247 CB ASP A 14 -7.904 -13.697 9.988 1.00 0.00 C ATOM 248 CG ASP A 14 -8.708 -12.411 9.819 1.00 0.00 C ATOM 249 OD1 ASP A 14 -8.865 -11.670 10.816 1.00 0.00 O ATOM 250 OD2 ASP A 14 -9.168 -12.179 8.680 1.00 0.00 O ATOM 0 H ASP A 14 -5.718 -12.717 10.807 1.00 0.00 H new ATOM 0 HA ASP A 14 -8.125 -13.590 12.114 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.077 -13.697 9.278 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.537 -14.549 9.740 1.00 0.00 H new