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+ 175:sc= 1.02 (180deg=-0.0678) USER MOD Set 1.2: A 5 THR OG1 : rot 130:sc= 0.968 USER MOD Single : A 1 HIS : no HD1:sc= -0.0653 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 -42:sc= 1 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 8.656 -10.718 2.367 1.00 0.00 N ATOM 2 CA HIS A 1 8.736 -9.494 3.213 1.00 0.00 C ATOM 3 C HIS A 1 7.391 -8.785 3.313 1.00 0.00 C ATOM 4 O HIS A 1 6.865 -8.273 2.319 1.00 0.00 O ATOM 5 CB HIS A 1 9.781 -8.545 2.618 1.00 0.00 C ATOM 6 CG HIS A 1 11.159 -9.132 2.524 1.00 0.00 C ATOM 7 ND1 HIS A 1 11.886 -9.537 3.626 1.00 0.00 N ATOM 8 CD2 HIS A 1 11.942 -9.384 1.447 1.00 0.00 C ATOM 9 CE1 HIS A 1 13.057 -10.008 3.230 1.00 0.00 C ATOM 10 NE2 HIS A 1 13.114 -9.927 1.914 1.00 0.00 N ATOM 0 H1 HIS A 1 9.606 -11.125 2.254 1.00 0.00 H new ATOM 0 H2 HIS A 1 8.033 -11.415 2.823 1.00 0.00 H new ATOM 0 H3 HIS A 1 8.272 -10.470 1.433 1.00 0.00 H new ATOM 0 HA HIS A 1 9.024 -9.792 4.221 1.00 0.00 H new ATOM 0 HB2 HIS A 1 9.457 -8.244 1.622 1.00 0.00 H new ATOM 0 HB3 HIS A 1 9.823 -7.641 3.226 1.00 0.00 H new ATOM 0 HD2 HIS A 1 11.691 -9.193 0.414 1.00 0.00 H new ATOM 0 HE1 HIS A 1 13.834 -10.393 3.874 1.00 0.00 H new ATOM 0 HE2 HIS A 1 13.902 -10.220 1.336 1.00 0.00 H new ATOM 21 N ALA A 2 6.853 -8.753 4.536 1.00 0.00 N ATOM 22 CA ALA A 2 5.574 -8.104 4.819 1.00 0.00 C ATOM 23 C ALA A 2 4.522 -8.422 3.745 1.00 0.00 C ATOM 24 O ALA A 2 4.477 -9.540 3.226 1.00 0.00 O ATOM 25 CB ALA A 2 5.791 -6.601 4.967 1.00 0.00 C ATOM 0 H ALA A 2 7.292 -9.176 5.354 1.00 0.00 H new ATOM 0 HA ALA A 2 5.182 -8.498 5.757 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.838 -6.115 5.178 1.00 0.00 H new ATOM 0 HB2 ALA A 2 6.484 -6.412 5.787 1.00 0.00 H new ATOM 0 HB3 ALA A 2 6.206 -6.200 4.042 1.00 0.00 H new ATOM 31 N GLU A 3 3.687 -7.436 3.410 1.00 0.00 N ATOM 32 CA GLU A 3 2.648 -7.611 2.395 1.00 0.00 C ATOM 33 C GLU A 3 3.031 -6.938 1.070 1.00 0.00 C ATOM 34 O GLU A 3 2.194 -6.803 0.175 1.00 0.00 O ATOM 35 CB GLU A 3 1.317 -7.046 2.901 1.00 0.00 C ATOM 36 CG GLU A 3 0.742 -7.797 4.093 1.00 0.00 C ATOM 37 CD GLU A 3 0.291 -9.203 3.739 1.00 0.00 C ATOM 38 OE1 GLU A 3 1.159 -10.062 3.474 1.00 0.00 O ATOM 39 OE2 GLU A 3 -0.935 -9.443 3.715 1.00 0.00 O ATOM 0 H GLU A 3 3.711 -6.506 3.829 1.00 0.00 H new ATOM 0 HA GLU A 3 2.543 -8.680 2.210 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.458 -6.001 3.176 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.592 -7.066 2.087 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.493 -7.849 4.881 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.104 -7.239 4.495 1.00 0.00 H new ATOM 46 N GLY A 4 4.297 -6.529 0.945 1.00 0.00 N ATOM 47 CA GLY A 4 4.760 -5.890 -0.273 1.00 0.00 C ATOM 48 C GLY A 4 5.206 -6.898 -1.309 1.00 0.00 C ATOM 49 O GLY A 4 4.770 -6.852 -2.464 1.00 0.00 O ATOM 0 H GLY A 4 5.008 -6.631 1.669 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.960 -5.275 -0.686 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.588 -5.221 -0.039 1.00 0.00 H new ATOM 53 N THR A 5 6.076 -7.819 -0.890 1.00 0.00 N ATOM 54 CA THR A 5 6.586 -8.856 -1.782 1.00 0.00 C ATOM 55 C THR A 5 5.457 -9.736 -2.310 1.00 0.00 C ATOM 56 O THR A 5 5.434 -10.068 -3.493 1.00 0.00 O ATOM 57 CB THR A 5 7.637 -9.749 -1.095 1.00 0.00 C ATOM 58 OG1 THR A 5 7.084 -10.365 0.079 1.00 0.00 O ATOM 59 CG2 THR A 5 8.874 -8.940 -0.729 1.00 0.00 C ATOM 0 H THR A 5 6.441 -7.866 0.061 1.00 0.00 H new ATOM 0 HA THR A 5 7.062 -8.335 -2.613 1.00 0.00 H new ATOM 0 HB THR A 5 7.929 -10.531 -1.796 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.261 -11.329 0.057 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.603 -9.589 -0.245 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.310 -8.514 -1.632 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.595 -8.137 -0.047 1.00 0.00 H new ATOM 67 N PHE A 6 4.520 -10.105 -1.429 1.00 0.00 N ATOM 68 CA PHE A 6 3.385 -10.945 -1.817 1.00 0.00 C ATOM 69 C PHE A 6 2.732 -10.429 -3.099 1.00 0.00 C ATOM 70 O PHE A 6 2.377 -11.209 -3.982 1.00 0.00 O ATOM 71 CB PHE A 6 2.341 -11.003 -0.698 1.00 0.00 C ATOM 72 CG PHE A 6 1.156 -11.869 -1.034 1.00 0.00 C ATOM 73 CD1 PHE A 6 1.326 -13.212 -1.341 1.00 0.00 C ATOM 74 CD2 PHE A 6 -0.125 -11.340 -1.049 1.00 0.00 C ATOM 75 CE1 PHE A 6 0.240 -14.008 -1.653 1.00 0.00 C ATOM 76 CE2 PHE A 6 -1.214 -12.133 -1.361 1.00 0.00 C ATOM 77 CZ PHE A 6 -1.030 -13.468 -1.664 1.00 0.00 C ATOM 0 H PHE A 6 4.527 -9.835 -0.445 1.00 0.00 H new ATOM 0 HA PHE A 6 3.769 -11.949 -1.997 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.812 -11.380 0.210 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.994 -9.993 -0.481 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.318 -13.640 -1.336 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.274 -10.296 -0.814 1.00 0.00 H new ATOM 0 HE1 PHE A 6 0.385 -15.052 -1.888 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.207 -11.709 -1.368 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.879 -14.089 -1.909 1.00 0.00 H new ATOM 87 N THR A 7 2.580 -9.109 -3.191 1.00 0.00 N ATOM 88 CA THR A 7 1.976 -8.484 -4.362 1.00 0.00 C ATOM 89 C THR A 7 2.901 -8.554 -5.581 1.00 0.00 C ATOM 90 O THR A 7 2.448 -8.841 -6.691 1.00 0.00 O ATOM 91 CB THR A 7 1.620 -7.008 -4.085 1.00 0.00 C ATOM 92 OG1 THR A 7 0.738 -6.915 -2.958 1.00 0.00 O ATOM 93 CG2 THR A 7 0.962 -6.368 -5.299 1.00 0.00 C ATOM 0 H THR A 7 2.868 -8.452 -2.466 1.00 0.00 H new ATOM 0 HA THR A 7 1.065 -9.042 -4.578 1.00 0.00 H new ATOM 0 HB THR A 7 2.545 -6.474 -3.868 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.520 -5.974 -2.790 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.721 -5.328 -5.077 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.645 -6.409 -6.147 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.047 -6.908 -5.544 1.00 0.00 H new ATOM 101 N SER A 8 4.192 -8.275 -5.373 1.00 0.00 N ATOM 102 CA SER A 8 5.170 -8.290 -6.467 1.00 0.00 C ATOM 103 C SER A 8 5.219 -9.648 -7.176 1.00 0.00 C ATOM 104 O SER A 8 5.207 -9.702 -8.405 1.00 0.00 O ATOM 105 CB SER A 8 6.567 -7.907 -5.958 1.00 0.00 C ATOM 106 OG SER A 8 7.067 -8.860 -5.038 1.00 0.00 O ATOM 0 H SER A 8 4.583 -8.037 -4.462 1.00 0.00 H new ATOM 0 HA SER A 8 4.844 -7.548 -7.195 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.251 -7.822 -6.802 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.525 -6.928 -5.481 1.00 0.00 H new ATOM 0 HG SER A 8 6.352 -9.128 -4.423 1.00 0.00 H new ATOM 112 N ASP A 9 5.275 -10.743 -6.408 1.00 0.00 N ATOM 113 CA ASP A 9 5.325 -12.083 -7.001 1.00 0.00 C ATOM 114 C ASP A 9 3.954 -12.503 -7.539 1.00 0.00 C ATOM 115 O ASP A 9 3.870 -13.160 -8.579 1.00 0.00 O ATOM 116 CB ASP A 9 5.843 -13.130 -6.001 1.00 0.00 C ATOM 117 CG ASP A 9 4.879 -13.410 -4.863 1.00 0.00 C ATOM 118 OD1 ASP A 9 4.824 -12.604 -3.921 1.00 0.00 O ATOM 119 OD2 ASP A 9 4.170 -14.434 -4.922 1.00 0.00 O ATOM 0 H ASP A 9 5.287 -10.728 -5.388 1.00 0.00 H new ATOM 0 HA ASP A 9 6.026 -12.034 -7.834 1.00 0.00 H new ATOM 0 HB2 ASP A 9 6.045 -14.060 -6.533 1.00 0.00 H new ATOM 0 HB3 ASP A 9 6.791 -12.787 -5.587 1.00 0.00 H new ATOM 124 N PHE A 10 2.884 -12.129 -6.826 1.00 0.00 N ATOM 125 CA PHE A 10 1.522 -12.477 -7.240 1.00 0.00 C ATOM 126 C PHE A 10 1.239 -11.984 -8.661 1.00 0.00 C ATOM 127 O PHE A 10 0.746 -12.742 -9.499 1.00 0.00 O ATOM 128 CB PHE A 10 0.495 -11.891 -6.261 1.00 0.00 C ATOM 129 CG PHE A 10 -0.934 -12.261 -6.568 1.00 0.00 C ATOM 130 CD1 PHE A 10 -1.300 -13.586 -6.757 1.00 0.00 C ATOM 131 CD2 PHE A 10 -1.912 -11.282 -6.664 1.00 0.00 C ATOM 132 CE1 PHE A 10 -2.611 -13.926 -7.037 1.00 0.00 C ATOM 133 CE2 PHE A 10 -3.225 -11.618 -6.944 1.00 0.00 C ATOM 134 CZ PHE A 10 -3.574 -12.941 -7.130 1.00 0.00 C ATOM 0 H PHE A 10 2.936 -11.588 -5.963 1.00 0.00 H new ATOM 0 HA PHE A 10 1.435 -13.563 -7.231 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.737 -12.228 -5.253 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.586 -10.805 -6.264 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.552 -14.361 -6.685 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.646 -10.245 -6.519 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.881 -14.961 -7.183 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.976 -10.846 -7.017 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.598 -13.205 -7.348 1.00 0.00 H new ATOM 144 N PHE A 11 1.563 -10.719 -8.929 1.00 0.00 N ATOM 145 CA PHE A 11 1.351 -10.140 -10.256 1.00 0.00 C ATOM 146 C PHE A 11 2.538 -10.416 -11.177 1.00 0.00 C ATOM 147 O PHE A 11 2.377 -10.985 -12.257 1.00 0.00 O ATOM 148 CB PHE A 11 1.089 -8.632 -10.164 1.00 0.00 C ATOM 149 CG PHE A 11 -0.291 -8.289 -9.673 1.00 0.00 C ATOM 150 CD1 PHE A 11 -1.401 -8.580 -10.449 1.00 0.00 C ATOM 151 CD2 PHE A 11 -0.478 -7.670 -8.447 1.00 0.00 C ATOM 152 CE1 PHE A 11 -2.673 -8.262 -10.014 1.00 0.00 C ATOM 153 CE2 PHE A 11 -1.748 -7.351 -8.005 1.00 0.00 C ATOM 154 CZ PHE A 11 -2.846 -7.647 -8.790 1.00 0.00 C ATOM 0 H PHE A 11 1.971 -10.078 -8.249 1.00 0.00 H new ATOM 0 HA PHE A 11 0.469 -10.618 -10.683 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.825 -8.184 -9.496 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.237 -8.185 -11.147 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.270 -9.062 -11.407 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.377 -7.435 -7.831 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.530 -8.494 -10.630 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -1.882 -6.871 -7.047 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.839 -7.397 -8.446 1.00 0.00 H new HETATM 164 N NH2 A 12 3.733 -10.017 -10.751 1.00 0.00 N TER 167 NH2 A 12