USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 76 hydrogens (2 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 Set 1.1: A 1 HIS N :NH3+ 172:sc= 0.585 (180deg=-0.0588) USER MOD Set 1.2: A 5 THR OG1 : rot 180:sc= 0.457 USER MOD Single : A 1 HIS : no HD1:sc= -0.0187 X(o=-0.019,f=-0.019) USER MOD Single : A 7 THR OG1 : rot -3:sc= 0.0879 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 8.853 -7.484 0.793 1.00 0.00 N ATOM 2 CA HIS A 1 8.767 -7.770 2.252 1.00 0.00 C ATOM 3 C HIS A 1 7.318 -7.792 2.731 1.00 0.00 C ATOM 4 O HIS A 1 6.509 -6.957 2.322 1.00 0.00 O ATOM 5 CB HIS A 1 9.557 -6.700 3.014 1.00 0.00 C ATOM 6 CG HIS A 1 11.020 -6.686 2.692 1.00 0.00 C ATOM 7 ND1 HIS A 1 11.850 -7.767 2.906 1.00 0.00 N ATOM 8 CD2 HIS A 1 11.802 -5.714 2.164 1.00 0.00 C ATOM 9 CE1 HIS A 1 13.077 -7.460 2.526 1.00 0.00 C ATOM 10 NE2 HIS A 1 13.075 -6.221 2.072 1.00 0.00 N ATOM 0 H1 HIS A 1 9.848 -7.342 0.525 1.00 0.00 H new ATOM 0 H2 HIS A 1 8.462 -8.286 0.258 1.00 0.00 H new ATOM 0 H3 HIS A 1 8.310 -6.624 0.575 1.00 0.00 H new ATOM 0 HA HIS A 1 9.191 -8.756 2.442 1.00 0.00 H new ATOM 0 HB2 HIS A 1 9.135 -5.721 2.788 1.00 0.00 H new ATOM 0 HB3 HIS A 1 9.431 -6.862 4.085 1.00 0.00 H new ATOM 0 HD2 HIS A 1 11.484 -4.725 1.870 1.00 0.00 H new ATOM 0 HE1 HIS A 1 13.936 -8.112 2.578 1.00 0.00 H new ATOM 0 HE2 HIS A 1 13.887 -5.721 1.711 1.00 0.00 H new ATOM 21 N ALA A 2 7.000 -8.755 3.604 1.00 0.00 N ATOM 22 CA ALA A 2 5.652 -8.894 4.156 1.00 0.00 C ATOM 23 C ALA A 2 4.587 -8.864 3.047 1.00 0.00 C ATOM 24 O ALA A 2 4.689 -9.615 2.075 1.00 0.00 O ATOM 25 CB ALA A 2 5.413 -7.812 5.205 1.00 0.00 C ATOM 0 H ALA A 2 7.663 -9.452 3.943 1.00 0.00 H new ATOM 0 HA ALA A 2 5.567 -9.866 4.641 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.408 -7.918 5.614 1.00 0.00 H new ATOM 0 HB2 ALA A 2 6.144 -7.915 6.007 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.515 -6.830 4.744 1.00 0.00 H new ATOM 31 N GLU A 3 3.573 -7.996 3.186 1.00 0.00 N ATOM 32 CA GLU A 3 2.513 -7.881 2.184 1.00 0.00 C ATOM 33 C GLU A 3 3.110 -7.546 0.817 1.00 0.00 C ATOM 34 O GLU A 3 2.703 -8.109 -0.201 1.00 0.00 O ATOM 35 CB GLU A 3 1.501 -6.805 2.606 1.00 0.00 C ATOM 36 CG GLU A 3 0.198 -6.818 1.811 1.00 0.00 C ATOM 37 CD GLU A 3 0.381 -6.462 0.346 1.00 0.00 C ATOM 38 OE1 GLU A 3 0.882 -5.354 0.059 1.00 0.00 O ATOM 39 OE2 GLU A 3 0.017 -7.292 -0.515 1.00 0.00 O ATOM 0 H GLU A 3 3.469 -7.367 3.982 1.00 0.00 H new ATOM 0 HA GLU A 3 1.994 -8.837 2.110 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.269 -6.937 3.663 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.966 -5.825 2.501 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.253 -7.808 1.883 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.502 -6.115 2.263 1.00 0.00 H new ATOM 46 N GLY A 4 4.092 -6.638 0.810 1.00 0.00 N ATOM 47 CA GLY A 4 4.752 -6.247 -0.427 1.00 0.00 C ATOM 48 C GLY A 4 5.243 -7.442 -1.225 1.00 0.00 C ATOM 49 O GLY A 4 5.111 -7.469 -2.450 1.00 0.00 O ATOM 0 H GLY A 4 4.441 -6.166 1.644 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.060 -5.666 -1.037 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.596 -5.597 -0.195 1.00 0.00 H new ATOM 53 N THR A 5 5.801 -8.439 -0.528 1.00 0.00 N ATOM 54 CA THR A 5 6.298 -9.651 -1.185 1.00 0.00 C ATOM 55 C THR A 5 5.194 -10.310 -2.012 1.00 0.00 C ATOM 56 O THR A 5 5.409 -10.675 -3.168 1.00 0.00 O ATOM 57 CB THR A 5 6.838 -10.676 -0.163 1.00 0.00 C ATOM 58 OG1 THR A 5 7.894 -10.095 0.609 1.00 0.00 O ATOM 59 CG2 THR A 5 7.352 -11.927 -0.863 1.00 0.00 C ATOM 0 H THR A 5 5.919 -8.430 0.485 1.00 0.00 H new ATOM 0 HA THR A 5 7.115 -9.344 -1.838 1.00 0.00 H new ATOM 0 HB THR A 5 6.016 -10.957 0.496 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.227 -10.753 1.254 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.726 -12.632 -0.120 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.540 -12.389 -1.425 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.158 -11.657 -1.545 1.00 0.00 H new ATOM 67 N PHE A 6 4.009 -10.448 -1.410 1.00 0.00 N ATOM 68 CA PHE A 6 2.862 -11.051 -2.088 1.00 0.00 C ATOM 69 C PHE A 6 2.450 -10.222 -3.305 1.00 0.00 C ATOM 70 O PHE A 6 2.094 -10.775 -4.346 1.00 0.00 O ATOM 71 CB PHE A 6 1.679 -11.188 -1.123 1.00 0.00 C ATOM 72 CG PHE A 6 0.462 -11.820 -1.743 1.00 0.00 C ATOM 73 CD1 PHE A 6 0.564 -13.011 -2.448 1.00 0.00 C ATOM 74 CD2 PHE A 6 -0.783 -11.224 -1.621 1.00 0.00 C ATOM 75 CE1 PHE A 6 -0.552 -13.592 -3.018 1.00 0.00 C ATOM 76 CE2 PHE A 6 -1.902 -11.801 -2.189 1.00 0.00 C ATOM 77 CZ PHE A 6 -1.787 -12.987 -2.889 1.00 0.00 C ATOM 0 H PHE A 6 3.821 -10.149 -0.453 1.00 0.00 H new ATOM 0 HA PHE A 6 3.157 -12.043 -2.429 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.989 -11.784 -0.264 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.413 -10.200 -0.746 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.527 -13.489 -2.552 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.880 -10.297 -1.075 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.459 -14.519 -3.564 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.866 -11.326 -2.086 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.661 -13.440 -3.334 1.00 0.00 H new ATOM 87 N THR A 7 2.503 -8.893 -3.165 1.00 0.00 N ATOM 88 CA THR A 7 2.140 -7.986 -4.253 1.00 0.00 C ATOM 89 C THR A 7 2.895 -8.340 -5.533 1.00 0.00 C ATOM 90 O THR A 7 2.291 -8.524 -6.590 1.00 0.00 O ATOM 91 CB THR A 7 2.434 -6.516 -3.881 1.00 0.00 C ATOM 92 OG1 THR A 7 1.749 -6.168 -2.671 1.00 0.00 O ATOM 93 CG2 THR A 7 2.006 -5.572 -4.997 1.00 0.00 C ATOM 0 H THR A 7 2.794 -8.424 -2.307 1.00 0.00 H new ATOM 0 HA THR A 7 1.069 -8.100 -4.422 1.00 0.00 H new ATOM 0 HB THR A 7 3.509 -6.415 -3.734 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.210 -6.929 -2.370 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.225 -4.544 -4.708 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.551 -5.816 -5.909 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.936 -5.679 -5.174 1.00 0.00 H new ATOM 101 N SER A 8 4.216 -8.449 -5.420 1.00 0.00 N ATOM 102 CA SER A 8 5.066 -8.798 -6.557 1.00 0.00 C ATOM 103 C SER A 8 4.879 -10.265 -6.955 1.00 0.00 C ATOM 104 O SER A 8 4.989 -10.613 -8.131 1.00 0.00 O ATOM 105 CB SER A 8 6.536 -8.529 -6.224 1.00 0.00 C ATOM 106 OG SER A 8 7.375 -8.827 -7.327 1.00 0.00 O ATOM 0 H SER A 8 4.724 -8.300 -4.548 1.00 0.00 H new ATOM 0 HA SER A 8 4.772 -8.174 -7.401 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.662 -7.484 -5.940 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.833 -9.131 -5.365 1.00 0.00 H new ATOM 0 HG SER A 8 8.308 -8.645 -7.087 1.00 0.00 H new ATOM 112 N ASP A 9 4.612 -11.120 -5.962 1.00 0.00 N ATOM 113 CA ASP A 9 4.424 -12.554 -6.193 1.00 0.00 C ATOM 114 C ASP A 9 3.376 -12.830 -7.275 1.00 0.00 C ATOM 115 O ASP A 9 3.659 -13.535 -8.245 1.00 0.00 O ATOM 116 CB ASP A 9 4.021 -13.249 -4.886 1.00 0.00 C ATOM 117 CG ASP A 9 3.789 -14.739 -5.060 1.00 0.00 C ATOM 118 OD1 ASP A 9 4.744 -15.451 -5.437 1.00 0.00 O ATOM 119 OD2 ASP A 9 2.650 -15.193 -4.821 1.00 0.00 O ATOM 0 H ASP A 9 4.521 -10.840 -4.985 1.00 0.00 H new ATOM 0 HA ASP A 9 5.374 -12.955 -6.545 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.801 -13.092 -4.141 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.113 -12.787 -4.499 1.00 0.00 H new ATOM 124 N PHE A 10 2.168 -12.282 -7.108 1.00 0.00 N ATOM 125 CA PHE A 10 1.098 -12.495 -8.086 1.00 0.00 C ATOM 126 C PHE A 10 1.318 -11.677 -9.363 1.00 0.00 C ATOM 127 O PHE A 10 0.950 -12.122 -10.452 1.00 0.00 O ATOM 128 CB PHE A 10 -0.288 -12.220 -7.476 1.00 0.00 C ATOM 129 CG PHE A 10 -0.474 -10.850 -6.879 1.00 0.00 C ATOM 130 CD1 PHE A 10 -0.495 -9.718 -7.679 1.00 0.00 C ATOM 131 CD2 PHE A 10 -0.656 -10.702 -5.514 1.00 0.00 C ATOM 132 CE1 PHE A 10 -0.687 -8.467 -7.126 1.00 0.00 C ATOM 133 CE2 PHE A 10 -0.851 -9.453 -4.957 1.00 0.00 C ATOM 134 CZ PHE A 10 -0.865 -8.334 -5.764 1.00 0.00 C ATOM 0 H PHE A 10 1.909 -11.695 -6.315 1.00 0.00 H new ATOM 0 HA PHE A 10 1.131 -13.547 -8.369 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.042 -12.365 -8.250 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.479 -12.963 -6.702 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.360 -9.815 -8.746 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.645 -11.574 -4.877 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.698 -7.593 -7.760 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.992 -9.353 -3.891 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.015 -7.356 -5.331 1.00 0.00 H new ATOM 144 N PHE A 11 1.928 -10.494 -9.235 1.00 0.00 N ATOM 145 CA PHE A 11 2.199 -9.642 -10.396 1.00 0.00 C ATOM 146 C PHE A 11 3.146 -10.334 -11.378 1.00 0.00 C ATOM 147 O PHE A 11 2.833 -10.476 -12.560 1.00 0.00 O ATOM 148 CB PHE A 11 2.794 -8.296 -9.962 1.00 0.00 C ATOM 149 CG PHE A 11 1.773 -7.269 -9.545 1.00 0.00 C ATOM 150 CD1 PHE A 11 0.507 -7.249 -10.115 1.00 0.00 C ATOM 151 CD2 PHE A 11 2.087 -6.311 -8.595 1.00 0.00 C ATOM 152 CE1 PHE A 11 -0.423 -6.298 -9.740 1.00 0.00 C ATOM 153 CE2 PHE A 11 1.161 -5.357 -8.218 1.00 0.00 C ATOM 154 CZ PHE A 11 -0.095 -5.351 -8.790 1.00 0.00 C ATOM 0 H PHE A 11 2.241 -10.107 -8.345 1.00 0.00 H new ATOM 0 HA PHE A 11 1.248 -9.461 -10.897 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.480 -8.467 -9.132 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.384 -7.891 -10.785 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.246 -7.986 -10.860 1.00 0.00 H new ATOM 0 HD2 PHE A 11 3.068 -6.310 -8.143 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.405 -6.295 -10.189 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.420 -4.616 -7.476 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.820 -4.607 -8.495 1.00 0.00 H new HETATM 164 N NH2 A 12 4.305 -10.768 -10.889 1.00 0.00 N TER 167 NH2 A 12