USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 77 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= -1.21 USER MOD Single : A 5 GLN : amide:sc= -0.026 K(o=-0.026,f=-0.54) USER MOD Single : A 7 GLN :FLIP amide:sc= 0.175 F(o=-0.74,f=0.18) USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -8.345 -6.768 -1.661 1.00 0.00 N ATOM 19 CA THR A 2 -9.167 -6.228 -0.584 1.00 0.00 C ATOM 20 C THR A 2 -8.654 -4.859 -0.140 1.00 0.00 C ATOM 21 O THR A 2 -7.459 -4.575 -0.234 1.00 0.00 O ATOM 22 CB THR A 2 -9.185 -7.191 0.603 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.751 -6.572 1.744 1.00 0.00 O ATOM 24 CG2 THR A 2 -7.809 -7.691 0.990 1.00 0.00 C ATOM 0 HA THR A 2 -10.183 -6.109 -0.960 1.00 0.00 H new ATOM 0 HB THR A 2 -9.785 -8.040 0.275 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.755 -7.205 2.492 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.894 -8.370 1.839 1.00 0.00 H new ATOM 0 HG22 THR A 2 -7.363 -8.218 0.147 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.178 -6.845 1.264 1.00 0.00 H new ATOM 32 N PRO A 3 -9.555 -3.990 0.350 1.00 0.00 N ATOM 33 CA PRO A 3 -9.189 -2.644 0.807 1.00 0.00 C ATOM 34 C PRO A 3 -8.048 -2.662 1.820 1.00 0.00 C ATOM 35 O PRO A 3 -7.165 -1.806 1.787 1.00 0.00 O ATOM 36 CB PRO A 3 -10.473 -2.128 1.459 1.00 0.00 C ATOM 37 CG PRO A 3 -11.568 -2.891 0.800 1.00 0.00 C ATOM 38 CD PRO A 3 -11.001 -4.249 0.494 1.00 0.00 C ATOM 0 HA PRO A 3 -8.830 -2.021 -0.013 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.465 -2.297 2.536 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.591 -1.055 1.306 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.437 -2.969 1.453 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -11.898 -2.392 -0.111 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.204 -4.959 1.295 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.427 -4.667 -0.418 1.00 0.00 H new ATOM 46 N ALA A 4 -8.075 -3.638 2.723 1.00 0.00 N ATOM 47 CA ALA A 4 -7.048 -3.762 3.746 1.00 0.00 C ATOM 48 C ALA A 4 -5.659 -3.860 3.125 1.00 0.00 C ATOM 49 O ALA A 4 -4.680 -3.372 3.689 1.00 0.00 O ATOM 50 CB ALA A 4 -7.321 -4.975 4.623 1.00 0.00 C ATOM 0 H ALA A 4 -8.800 -4.355 2.765 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.078 -2.864 4.364 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.545 -5.056 5.384 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.292 -4.864 5.105 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.322 -5.875 4.009 1.00 0.00 H new ATOM 56 N GLN A 5 -5.584 -4.495 1.960 1.00 0.00 N ATOM 57 CA GLN A 5 -4.313 -4.659 1.262 1.00 0.00 C ATOM 58 C GLN A 5 -3.813 -3.325 0.717 1.00 0.00 C ATOM 59 O GLN A 5 -2.653 -2.961 0.914 1.00 0.00 O ATOM 60 CB GLN A 5 -4.461 -5.666 0.120 1.00 0.00 C ATOM 61 CG GLN A 5 -4.202 -7.104 0.540 1.00 0.00 C ATOM 62 CD GLN A 5 -2.723 -7.432 0.614 1.00 0.00 C ATOM 63 OE1 GLN A 5 -1.949 -7.068 -0.272 1.00 0.00 O ATOM 64 NE2 GLN A 5 -2.322 -8.124 1.674 1.00 0.00 N ATOM 0 H GLN A 5 -6.386 -4.904 1.480 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.581 -5.035 1.977 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.468 -5.592 -0.291 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.770 -5.400 -0.680 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.659 -7.282 1.513 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.685 -7.778 -0.167 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.997 -8.405 2.385 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.339 -8.374 1.778 1.00 0.00 H new ATOM 73 N ARG A 6 -4.692 -2.600 0.032 1.00 0.00 N ATOM 74 CA ARG A 6 -4.339 -1.310 -0.538 1.00 0.00 C ATOM 75 C ARG A 6 -3.886 -0.345 0.551 1.00 0.00 C ATOM 76 O ARG A 6 -2.871 0.336 0.411 1.00 0.00 O ATOM 77 CB ARG A 6 -5.527 -0.720 -1.299 1.00 0.00 C ATOM 78 CG ARG A 6 -5.126 0.109 -2.507 1.00 0.00 C ATOM 79 CD ARG A 6 -4.697 1.510 -2.103 1.00 0.00 C ATOM 80 NE ARG A 6 -3.604 2.010 -2.933 1.00 0.00 N ATOM 81 CZ ARG A 6 -3.772 2.521 -4.151 1.00 0.00 C ATOM 82 NH1 ARG A 6 -4.984 2.600 -4.684 1.00 0.00 N ATOM 83 NH2 ARG A 6 -2.723 2.953 -4.837 1.00 0.00 N ATOM 0 H ARG A 6 -5.655 -2.887 -0.141 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.514 -1.461 -1.234 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.177 -1.531 -1.626 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.110 -0.098 -0.620 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.310 -0.385 -3.034 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.963 0.170 -3.202 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.549 2.186 -2.180 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.386 1.507 -1.058 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.657 1.965 -2.558 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.794 2.268 -4.160 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.106 2.993 -5.618 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.789 2.894 -4.432 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.850 3.345 -5.770 1.00 0.00 H new ATOM 97 N GLN A 7 -4.648 -0.297 1.637 1.00 0.00 N ATOM 98 CA GLN A 7 -4.330 0.580 2.758 1.00 0.00 C ATOM 99 C GLN A 7 -2.983 0.206 3.370 1.00 0.00 C ATOM 100 O GLN A 7 -2.242 1.068 3.841 1.00 0.00 O ATOM 101 CB GLN A 7 -5.428 0.505 3.820 1.00 0.00 C ATOM 102 CG GLN A 7 -6.382 1.689 3.791 1.00 0.00 C ATOM 103 CD GLN A 7 -7.826 1.273 3.575 1.00 0.00 C ATOM 104 OE1 GLN A 7 -8.747 1.971 4.227 1.00 0.00 O flip ATOM 105 NE2 GLN A 7 -8.108 0.334 2.830 1.00 0.00 N flip ATOM 0 H GLN A 7 -5.492 -0.856 1.766 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.269 1.602 2.385 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.997 -0.414 3.678 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.966 0.445 4.805 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.303 2.237 4.730 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.082 2.372 2.996 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.367 -0.175 2.348 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.083 0.065 2.695 1.00 0.00 H new ATOM 114 N ALA A 8 -2.675 -1.085 3.358 1.00 0.00 N ATOM 115 CA ALA A 8 -1.422 -1.578 3.909 1.00 0.00 C ATOM 116 C ALA A 8 -0.222 -0.984 3.175 1.00 0.00 C ATOM 117 O ALA A 8 0.875 -0.907 3.726 1.00 0.00 O ATOM 118 CB ALA A 8 -1.382 -3.097 3.847 1.00 0.00 C ATOM 0 H ALA A 8 -3.279 -1.810 2.971 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.365 -1.264 4.951 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.439 -3.453 4.262 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.211 -3.507 4.424 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.467 -3.421 2.810 1.00 0.00 H new ATOM 124 N ARG A 9 -0.438 -0.567 1.929 1.00 0.00 N ATOM 125 CA ARG A 9 0.622 0.013 1.123 1.00 0.00 C ATOM 126 C ARG A 9 0.983 1.405 1.624 1.00 0.00 C ATOM 127 O ARG A 9 2.109 1.651 2.054 1.00 0.00 O ATOM 128 CB ARG A 9 0.195 0.084 -0.344 1.00 0.00 C ATOM 129 CG ARG A 9 -0.005 -1.278 -0.989 1.00 0.00 C ATOM 130 CD ARG A 9 -0.295 -1.155 -2.476 1.00 0.00 C ATOM 131 NE ARG A 9 0.531 -2.059 -3.272 1.00 0.00 N ATOM 132 CZ ARG A 9 1.804 -1.824 -3.579 1.00 0.00 C ATOM 133 NH1 ARG A 9 2.403 -0.717 -3.156 1.00 0.00 N ATOM 134 NH2 ARG A 9 2.483 -2.698 -4.309 1.00 0.00 N ATOM 0 H ARG A 9 -1.342 -0.622 1.459 1.00 0.00 H new ATOM 0 HA ARG A 9 1.501 -0.626 1.209 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.734 0.650 -0.416 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.949 0.635 -0.906 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.887 -1.886 -0.841 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.829 -1.796 -0.499 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.348 -1.370 -2.659 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.120 -0.128 -2.796 1.00 0.00 H new ATOM 0 HE ARG A 9 0.107 -2.922 -3.613 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.887 -0.041 -2.592 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.379 -0.542 -3.395 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.029 -3.551 -4.636 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.459 -2.517 -4.544 1.00 0.00 H new ATOM 148 N LEU A 10 0.015 2.311 1.561 1.00 0.00 N ATOM 149 CA LEU A 10 0.222 3.683 2.004 1.00 0.00 C ATOM 150 C LEU A 10 0.612 3.731 3.478 1.00 0.00 C ATOM 151 O LEU A 10 1.221 4.698 3.937 1.00 0.00 O ATOM 152 CB LEU A 10 -1.039 4.521 1.769 1.00 0.00 C ATOM 153 CG LEU A 10 -2.363 3.797 2.032 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.276 4.648 2.901 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.049 3.446 0.719 1.00 0.00 C ATOM 0 H LEU A 10 -0.922 2.119 1.207 1.00 0.00 H new ATOM 0 HA LEU A 10 1.040 4.102 1.418 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.993 5.404 2.407 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.035 4.873 0.737 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.148 2.872 2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.211 4.116 3.076 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.788 4.848 3.855 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.484 5.591 2.396 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.988 2.932 0.925 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.250 4.359 0.158 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.401 2.795 0.132 1.00 0.00 H new