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+ -171:sc= 0 (180deg=-0.056) USER MOD Set 1.2: A 5 THR OG1 : rot 73:sc= 0.621 USER MOD Single : A 1 HIS : no HD1:sc= -0.0648 X(o=-0.065,f=-0.065) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 77:sc= 0.168 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 9.179 -8.441 1.831 1.00 0.00 N ATOM 2 CA HIS A 1 8.252 -7.827 2.820 1.00 0.00 C ATOM 3 C HIS A 1 6.991 -8.667 2.977 1.00 0.00 C ATOM 4 O HIS A 1 6.569 -9.347 2.039 1.00 0.00 O ATOM 5 CB HIS A 1 7.864 -6.419 2.353 1.00 0.00 C ATOM 6 CG HIS A 1 9.022 -5.507 2.087 1.00 0.00 C ATOM 7 ND1 HIS A 1 9.888 -5.086 3.073 1.00 0.00 N ATOM 8 CD2 HIS A 1 9.449 -4.924 0.939 1.00 0.00 C ATOM 9 CE1 HIS A 1 10.794 -4.281 2.547 1.00 0.00 C ATOM 10 NE2 HIS A 1 10.551 -4.167 1.254 1.00 0.00 N ATOM 0 H1 HIS A 1 10.090 -7.940 1.852 1.00 0.00 H new ATOM 0 H2 HIS A 1 9.329 -9.442 2.070 1.00 0.00 H new ATOM 0 H3 HIS A 1 8.767 -8.371 0.879 1.00 0.00 H new ATOM 0 HA HIS A 1 8.761 -7.776 3.783 1.00 0.00 H new ATOM 0 HB2 HIS A 1 7.269 -6.504 1.444 1.00 0.00 H new ATOM 0 HB3 HIS A 1 7.226 -5.963 3.110 1.00 0.00 H new ATOM 0 HD2 HIS A 1 9.005 -5.034 -0.040 1.00 0.00 H new ATOM 0 HE1 HIS A 1 11.597 -3.798 3.084 1.00 0.00 H new ATOM 0 HE2 HIS A 1 11.094 -3.608 0.596 1.00 0.00 H new ATOM 21 N ALA A 2 6.384 -8.612 4.161 1.00 0.00 N ATOM 22 CA ALA A 2 5.162 -9.365 4.426 1.00 0.00 C ATOM 23 C ALA A 2 4.064 -8.985 3.434 1.00 0.00 C ATOM 24 O ALA A 2 3.489 -9.854 2.776 1.00 0.00 O ATOM 25 CB ALA A 2 4.703 -9.134 5.854 1.00 0.00 C ATOM 0 H ALA A 2 6.717 -8.056 4.948 1.00 0.00 H new ATOM 0 HA ALA A 2 5.375 -10.426 4.299 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.791 -9.701 6.039 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.481 -9.462 6.544 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.508 -8.073 6.006 1.00 0.00 H new ATOM 31 N GLU A 3 3.796 -7.681 3.310 1.00 0.00 N ATOM 32 CA GLU A 3 2.790 -7.191 2.369 1.00 0.00 C ATOM 33 C GLU A 3 3.458 -6.665 1.093 1.00 0.00 C ATOM 34 O GLU A 3 2.906 -5.808 0.396 1.00 0.00 O ATOM 35 CB GLU A 3 1.930 -6.096 3.011 1.00 0.00 C ATOM 36 CG GLU A 3 2.718 -4.878 3.478 1.00 0.00 C ATOM 37 CD GLU A 3 1.835 -3.767 4.039 1.00 0.00 C ATOM 38 OE1 GLU A 3 0.594 -3.937 4.078 1.00 0.00 O ATOM 39 OE2 GLU A 3 2.390 -2.723 4.441 1.00 0.00 O ATOM 0 H GLU A 3 4.261 -6.950 3.848 1.00 0.00 H new ATOM 0 HA GLU A 3 2.140 -8.025 2.103 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.176 -5.774 2.293 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.398 -6.520 3.863 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.431 -5.187 4.242 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.297 -4.486 2.642 1.00 0.00 H new ATOM 46 N GLY A 4 4.648 -7.194 0.793 1.00 0.00 N ATOM 47 CA GLY A 4 5.379 -6.784 -0.390 1.00 0.00 C ATOM 48 C GLY A 4 5.655 -7.939 -1.334 1.00 0.00 C ATOM 49 O GLY A 4 5.574 -7.778 -2.554 1.00 0.00 O ATOM 0 H GLY A 4 5.117 -7.904 1.356 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.811 -6.017 -0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.324 -6.331 -0.090 1.00 0.00 H new ATOM 53 N THR A 5 5.982 -9.107 -0.772 1.00 0.00 N ATOM 54 CA THR A 5 6.274 -10.291 -1.578 1.00 0.00 C ATOM 55 C THR A 5 5.101 -10.641 -2.492 1.00 0.00 C ATOM 56 O THR A 5 5.296 -10.913 -3.675 1.00 0.00 O ATOM 57 CB THR A 5 6.612 -11.512 -0.696 1.00 0.00 C ATOM 58 OG1 THR A 5 7.751 -11.221 0.125 1.00 0.00 O ATOM 59 CG2 THR A 5 6.898 -12.743 -1.549 1.00 0.00 C ATOM 0 H THR A 5 6.050 -9.255 0.235 1.00 0.00 H new ATOM 0 HA THR A 5 7.144 -10.047 -2.188 1.00 0.00 H new ATOM 0 HB THR A 5 5.749 -11.723 -0.065 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.491 -10.599 0.836 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.133 -13.588 -0.901 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.021 -12.980 -2.151 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.745 -12.542 -2.205 1.00 0.00 H new ATOM 67 N PHE A 6 3.889 -10.626 -1.942 1.00 0.00 N ATOM 68 CA PHE A 6 2.691 -10.936 -2.721 1.00 0.00 C ATOM 69 C PHE A 6 2.526 -9.940 -3.869 1.00 0.00 C ATOM 70 O PHE A 6 2.192 -10.319 -4.992 1.00 0.00 O ATOM 71 CB PHE A 6 1.448 -10.900 -1.824 1.00 0.00 C ATOM 72 CG PHE A 6 0.182 -11.299 -2.533 1.00 0.00 C ATOM 73 CD1 PHE A 6 -0.122 -12.636 -2.742 1.00 0.00 C ATOM 74 CD2 PHE A 6 -0.699 -10.336 -3.000 1.00 0.00 C ATOM 75 CE1 PHE A 6 -1.280 -13.003 -3.403 1.00 0.00 C ATOM 76 CE2 PHE A 6 -1.858 -10.697 -3.661 1.00 0.00 C ATOM 77 CZ PHE A 6 -2.149 -12.032 -3.861 1.00 0.00 C ATOM 0 H PHE A 6 3.710 -10.403 -0.963 1.00 0.00 H new ATOM 0 HA PHE A 6 2.803 -11.938 -3.135 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.604 -11.565 -0.974 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.328 -9.893 -1.423 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.553 -13.399 -2.384 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.477 -9.290 -2.845 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.505 -14.048 -3.561 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.535 -9.936 -4.021 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.055 -12.317 -4.375 1.00 0.00 H new ATOM 87 N THR A 7 2.760 -8.665 -3.568 1.00 0.00 N ATOM 88 CA THR A 7 2.637 -7.596 -4.551 1.00 0.00 C ATOM 89 C THR A 7 3.545 -7.817 -5.759 1.00 0.00 C ATOM 90 O THR A 7 3.121 -7.639 -6.900 1.00 0.00 O ATOM 91 CB THR A 7 2.971 -6.231 -3.916 1.00 0.00 C ATOM 92 OG1 THR A 7 2.103 -5.983 -2.803 1.00 0.00 O ATOM 93 CG2 THR A 7 2.834 -5.102 -4.930 1.00 0.00 C ATOM 0 H THR A 7 3.039 -8.347 -2.640 1.00 0.00 H new ATOM 0 HA THR A 7 1.602 -7.604 -4.892 1.00 0.00 H new ATOM 0 HB THR A 7 4.006 -6.264 -3.575 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.322 -5.115 -2.404 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.076 -4.153 -4.452 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.518 -5.275 -5.761 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.810 -5.070 -5.303 1.00 0.00 H new ATOM 101 N SER A 8 4.793 -8.181 -5.504 1.00 0.00 N ATOM 102 CA SER A 8 5.754 -8.401 -6.575 1.00 0.00 C ATOM 103 C SER A 8 5.610 -9.780 -7.224 1.00 0.00 C ATOM 104 O SER A 8 5.567 -9.887 -8.453 1.00 0.00 O ATOM 105 CB SER A 8 7.180 -8.208 -6.044 1.00 0.00 C ATOM 106 OG SER A 8 7.356 -8.853 -4.792 1.00 0.00 O ATOM 0 H SER A 8 5.164 -8.330 -4.566 1.00 0.00 H new ATOM 0 HA SER A 8 5.547 -7.665 -7.352 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.895 -8.606 -6.764 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.391 -7.144 -5.940 1.00 0.00 H new ATOM 0 HG SER A 8 7.456 -9.818 -4.932 1.00 0.00 H new ATOM 112 N ASP A 9 5.564 -10.830 -6.403 1.00 0.00 N ATOM 113 CA ASP A 9 5.467 -12.204 -6.912 1.00 0.00 C ATOM 114 C ASP A 9 4.072 -12.565 -7.431 1.00 0.00 C ATOM 115 O ASP A 9 3.917 -12.878 -8.612 1.00 0.00 O ATOM 116 CB ASP A 9 5.897 -13.205 -5.834 1.00 0.00 C ATOM 117 CG ASP A 9 7.354 -13.052 -5.437 1.00 0.00 C ATOM 118 OD1 ASP A 9 7.716 -11.991 -4.880 1.00 0.00 O ATOM 119 OD2 ASP A 9 8.137 -13.994 -5.686 1.00 0.00 O ATOM 0 H ASP A 9 5.592 -10.759 -5.386 1.00 0.00 H new ATOM 0 HA ASP A 9 6.144 -12.260 -7.765 1.00 0.00 H new ATOM 0 HB2 ASP A 9 5.269 -13.075 -4.952 1.00 0.00 H new ATOM 0 HB3 ASP A 9 5.729 -14.219 -6.198 1.00 0.00 H new ATOM 124 N PHE A 10 3.063 -12.543 -6.554 1.00 0.00 N ATOM 125 CA PHE A 10 1.698 -12.894 -6.961 1.00 0.00 C ATOM 126 C PHE A 10 0.951 -11.677 -7.508 1.00 0.00 C ATOM 127 O PHE A 10 -0.150 -11.356 -7.053 1.00 0.00 O ATOM 128 CB PHE A 10 0.912 -13.521 -5.801 1.00 0.00 C ATOM 129 CG PHE A 10 1.564 -14.737 -5.206 1.00 0.00 C ATOM 130 CD1 PHE A 10 2.468 -14.614 -4.164 1.00 0.00 C ATOM 131 CD2 PHE A 10 1.262 -16.005 -5.681 1.00 0.00 C ATOM 132 CE1 PHE A 10 3.062 -15.729 -3.608 1.00 0.00 C ATOM 133 CE2 PHE A 10 1.855 -17.125 -5.129 1.00 0.00 C ATOM 134 CZ PHE A 10 2.756 -16.986 -4.092 1.00 0.00 C ATOM 0 H PHE A 10 3.162 -12.290 -5.571 1.00 0.00 H new ATOM 0 HA PHE A 10 1.781 -13.633 -7.758 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.780 -12.773 -5.019 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.083 -13.791 -6.154 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.711 -13.634 -3.782 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.556 -16.118 -6.491 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.765 -15.619 -2.796 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.614 -18.107 -5.508 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.221 -17.860 -3.660 1.00 0.00 H new ATOM 144 N PHE A 11 1.561 -11.005 -8.485 1.00 0.00 N ATOM 145 CA PHE A 11 0.965 -9.820 -9.101 1.00 0.00 C ATOM 146 C PHE A 11 1.859 -9.299 -10.224 1.00 0.00 C ATOM 147 O PHE A 11 1.439 -9.220 -11.380 1.00 0.00 O ATOM 148 CB PHE A 11 0.759 -8.721 -8.052 1.00 0.00 C ATOM 149 CG PHE A 11 -0.618 -8.114 -8.052 1.00 0.00 C ATOM 150 CD1 PHE A 11 -1.749 -8.908 -8.166 1.00 0.00 C ATOM 151 CD2 PHE A 11 -0.778 -6.743 -7.930 1.00 0.00 C ATOM 152 CE1 PHE A 11 -3.011 -8.346 -8.160 1.00 0.00 C ATOM 153 CE2 PHE A 11 -2.038 -6.176 -7.922 1.00 0.00 C ATOM 154 CZ PHE A 11 -3.155 -6.978 -8.038 1.00 0.00 C ATOM 0 H PHE A 11 2.471 -11.263 -8.868 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.003 -10.099 -9.518 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.960 -9.136 -7.064 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.491 -7.932 -8.222 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.642 -9.979 -8.261 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.092 -6.110 -7.840 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.884 -8.976 -8.251 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.149 -5.106 -7.825 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.141 -6.536 -8.033 1.00 0.00 H new HETATM 164 N NH2 A 12 3.098 -8.950 -9.884 1.00 0.00 N TER 167 NH2 A 12