USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 THR OG1 : rot 180:sc= -0.543 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -10.812 -6.708 -2.239 1.00 0.00 N ATOM 19 CA THR A 2 -10.963 -7.416 -0.973 1.00 0.00 C ATOM 20 C THR A 2 -10.412 -6.587 0.183 1.00 0.00 C ATOM 21 O THR A 2 -9.823 -5.526 -0.026 1.00 0.00 O ATOM 22 CB THR A 2 -10.245 -8.766 -1.034 1.00 0.00 C ATOM 23 OG1 THR A 2 -10.208 -9.372 0.245 1.00 0.00 O ATOM 24 CG2 THR A 2 -8.823 -8.665 -1.537 1.00 0.00 C ATOM 0 HA THR A 2 -12.026 -7.583 -0.802 1.00 0.00 H new ATOM 0 HB THR A 2 -10.819 -9.367 -1.739 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.747 -10.235 0.185 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.372 -9.657 -1.555 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.822 -8.247 -2.544 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.248 -8.017 -0.875 1.00 0.00 H new ATOM 32 N SER A 3 -10.605 -7.079 1.402 1.00 0.00 N ATOM 33 CA SER A 3 -10.125 -6.385 2.592 1.00 0.00 C ATOM 34 C SER A 3 -8.604 -6.447 2.680 1.00 0.00 C ATOM 35 O SER A 3 -7.964 -5.530 3.194 1.00 0.00 O ATOM 36 CB SER A 3 -10.747 -6.994 3.850 1.00 0.00 C ATOM 37 OG SER A 3 -10.208 -8.276 4.115 1.00 0.00 O ATOM 0 H SER A 3 -11.090 -7.956 1.592 1.00 0.00 H new ATOM 0 HA SER A 3 -10.424 -5.340 2.518 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.569 -6.338 4.702 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.827 -7.069 3.726 1.00 0.00 H new ATOM 0 HG SER A 3 -10.620 -8.643 4.925 1.00 0.00 H new ATOM 43 N GLU A 4 -8.032 -7.534 2.174 1.00 0.00 N ATOM 44 CA GLU A 4 -6.585 -7.717 2.194 1.00 0.00 C ATOM 45 C GLU A 4 -5.889 -6.645 1.363 1.00 0.00 C ATOM 46 O GLU A 4 -4.834 -6.137 1.743 1.00 0.00 O ATOM 47 CB GLU A 4 -6.219 -9.105 1.665 1.00 0.00 C ATOM 48 CG GLU A 4 -4.834 -9.570 2.086 1.00 0.00 C ATOM 49 CD GLU A 4 -4.468 -10.918 1.497 1.00 0.00 C ATOM 50 OE1 GLU A 4 -5.368 -11.776 1.374 1.00 0.00 O ATOM 51 OE2 GLU A 4 -3.282 -11.115 1.158 1.00 0.00 O ATOM 0 H GLU A 4 -8.548 -8.302 1.745 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.247 -7.627 3.226 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.958 -9.825 2.017 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.275 -9.096 0.576 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.096 -8.830 1.776 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.789 -9.629 3.174 1.00 0.00 H new ATOM 58 N GLU A 5 -6.487 -6.306 0.225 1.00 0.00 N ATOM 59 CA GLU A 5 -5.925 -5.295 -0.661 1.00 0.00 C ATOM 60 C GLU A 5 -5.950 -3.919 -0.001 1.00 0.00 C ATOM 61 O GLU A 5 -5.084 -3.081 -0.254 1.00 0.00 O ATOM 62 CB GLU A 5 -6.699 -5.255 -1.980 1.00 0.00 C ATOM 63 CG GLU A 5 -6.345 -6.389 -2.927 1.00 0.00 C ATOM 64 CD GLU A 5 -6.596 -6.035 -4.380 1.00 0.00 C ATOM 65 OE1 GLU A 5 -7.753 -5.708 -4.721 1.00 0.00 O ATOM 66 OE2 GLU A 5 -5.636 -6.084 -5.177 1.00 0.00 O ATOM 0 H GLU A 5 -7.360 -6.717 -0.104 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.888 -5.562 -0.865 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.767 -5.291 -1.766 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.506 -4.304 -2.477 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.295 -6.652 -2.797 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -6.929 -7.271 -2.666 1.00 0.00 H new ATOM 73 N ARG A 6 -6.950 -3.694 0.845 1.00 0.00 N ATOM 74 CA ARG A 6 -7.091 -2.420 1.542 1.00 0.00 C ATOM 75 C ARG A 6 -5.955 -2.210 2.538 1.00 0.00 C ATOM 76 O ARG A 6 -5.550 -1.079 2.802 1.00 0.00 O ATOM 77 CB ARG A 6 -8.437 -2.359 2.266 1.00 0.00 C ATOM 78 CG ARG A 6 -8.784 -0.975 2.789 1.00 0.00 C ATOM 79 CD ARG A 6 -9.635 -1.051 4.047 1.00 0.00 C ATOM 80 NE ARG A 6 -10.873 -1.795 3.826 1.00 0.00 N ATOM 81 CZ ARG A 6 -11.948 -1.284 3.230 1.00 0.00 C ATOM 82 NH1 ARG A 6 -11.943 -0.030 2.797 1.00 0.00 N ATOM 83 NH2 ARG A 6 -13.032 -2.030 3.068 1.00 0.00 N ATOM 0 H ARG A 6 -7.675 -4.377 1.065 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.047 -1.623 0.799 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.222 -2.688 1.585 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.424 -3.061 3.100 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.867 -0.425 3.001 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.319 -0.418 2.020 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.063 -1.527 4.843 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.873 -0.043 4.385 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.916 -2.762 4.147 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.112 0.549 2.920 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.770 0.355 2.341 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -13.042 -2.994 3.400 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.856 -1.639 2.611 1.00 0.00 H new ATOM 97 N ALA A 7 -5.445 -3.307 3.090 1.00 0.00 N ATOM 98 CA ALA A 7 -4.357 -3.239 4.058 1.00 0.00 C ATOM 99 C ALA A 7 -3.077 -2.721 3.412 1.00 0.00 C ATOM 100 O ALA A 7 -2.264 -2.065 4.062 1.00 0.00 O ATOM 101 CB ALA A 7 -4.119 -4.606 4.681 1.00 0.00 C ATOM 0 H ALA A 7 -5.768 -4.252 2.883 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.646 -2.539 4.842 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.304 -4.540 5.402 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.025 -4.938 5.187 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.857 -5.321 3.901 1.00 0.00 H new ATOM 107 N ALA A 8 -2.904 -3.021 2.129 1.00 0.00 N ATOM 108 CA ALA A 8 -1.723 -2.587 1.395 1.00 0.00 C ATOM 109 C ALA A 8 -1.843 -1.129 0.962 1.00 0.00 C ATOM 110 O ALA A 8 -0.838 -0.457 0.729 1.00 0.00 O ATOM 111 CB ALA A 8 -1.498 -3.481 0.184 1.00 0.00 C ATOM 0 H ALA A 8 -3.568 -3.564 1.576 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.864 -2.668 2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.612 -3.146 -0.356 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.355 -4.510 0.513 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.366 -3.428 -0.474 1.00 0.00 H new ATOM 117 N ARG A 9 -3.078 -0.645 0.853 1.00 0.00 N ATOM 118 CA ARG A 9 -3.325 0.735 0.446 1.00 0.00 C ATOM 119 C ARG A 9 -2.633 1.717 1.387 1.00 0.00 C ATOM 120 O ARG A 9 -2.195 2.788 0.968 1.00 0.00 O ATOM 121 CB ARG A 9 -4.829 1.015 0.412 1.00 0.00 C ATOM 122 CG ARG A 9 -5.468 0.749 -0.942 1.00 0.00 C ATOM 123 CD ARG A 9 -4.982 1.733 -1.994 1.00 0.00 C ATOM 124 NE ARG A 9 -5.949 2.804 -2.230 1.00 0.00 N ATOM 125 CZ ARG A 9 -5.949 3.966 -1.578 1.00 0.00 C ATOM 126 NH1 ARG A 9 -5.035 4.219 -0.649 1.00 0.00 N ATOM 127 NH2 ARG A 9 -6.868 4.881 -1.859 1.00 0.00 N ATOM 0 H ARG A 9 -3.921 -1.187 1.041 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.913 0.871 -0.554 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.322 0.399 1.164 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.003 2.055 0.688 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.238 -0.268 -1.260 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.552 0.817 -0.853 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.033 2.165 -1.676 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.794 1.202 -2.927 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.668 2.652 -2.937 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.325 3.521 -0.429 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.043 5.111 -0.155 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.572 4.694 -2.573 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.870 5.771 -1.361 1.00 0.00 H new ATOM 141 N LEU A 10 -2.538 1.344 2.660 1.00 0.00 N ATOM 142 CA LEU A 10 -1.899 2.194 3.658 1.00 0.00 C ATOM 143 C LEU A 10 -0.456 1.764 3.899 1.00 0.00 C ATOM 144 O LEU A 10 0.418 2.597 4.142 1.00 0.00 O ATOM 145 CB LEU A 10 -2.682 2.150 4.972 1.00 0.00 C ATOM 146 CG LEU A 10 -4.194 2.322 4.832 1.00 0.00 C ATOM 147 CD1 LEU A 10 -4.861 2.326 6.199 1.00 0.00 C ATOM 148 CD2 LEU A 10 -4.515 3.604 4.077 1.00 0.00 C ATOM 0 H LEU A 10 -2.895 0.460 3.024 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.895 3.216 3.278 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.484 1.197 5.463 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.302 2.932 5.629 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.585 1.479 4.263 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.937 2.450 6.078 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.659 1.382 6.705 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.466 3.149 6.794 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.596 3.712 3.986 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.110 4.458 4.621 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.069 3.562 3.083 1.00 0.00 H new ATOM 160 N ALA A 11 -0.213 0.460 3.829 1.00 0.00 N ATOM 161 CA ALA A 11 1.125 -0.081 4.039 1.00 0.00 C ATOM 162 C ALA A 11 2.099 0.428 2.982 1.00 0.00 C ATOM 163 O ALA A 11 3.299 0.539 3.231 1.00 0.00 O ATOM 164 CB ALA A 11 1.085 -1.601 4.035 1.00 0.00 C ATOM 0 H ALA A 11 -0.925 -0.242 3.628 1.00 0.00 H new ATOM 0 HA ALA A 11 1.478 0.261 5.012 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.090 -1.992 4.193 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.431 -1.950 4.834 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.705 -1.952 3.076 1.00 0.00 H new