USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 7 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 7 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.496 (180deg=-0.496) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 23:sc= -0.333! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.603 0.541 -0.083 1.00 40.32 N ATOM 2 CA GLY A 1 2.170 0.229 -1.402 1.00 61.20 C ATOM 3 C GLY A 1 3.046 -1.030 -1.566 1.00 3.21 C ATOM 4 O GLY A 1 3.518 -1.229 -2.683 1.00 42.23 O ATOM 0 H2 GLY A 1 1.043 1.415 -0.144 1.00 40.32 H new ATOM 0 HA2 GLY A 1 1.341 0.145 -2.104 1.00 61.20 H new ATOM 0 HA3 GLY A 1 2.766 1.086 -1.714 1.00 61.20 H new ATOM 8 N GLY A 2 3.345 -1.920 -0.590 1.00 23.34 N ATOM 9 CA GLY A 2 4.284 -3.048 -0.734 1.00 3.12 C ATOM 10 C GLY A 2 3.988 -4.099 0.318 1.00 74.32 C ATOM 11 O GLY A 2 3.132 -3.858 1.158 1.00 3.45 O ATOM 0 H GLY A 2 2.928 -1.869 0.339 1.00 23.34 H new ATOM 0 HA2 GLY A 2 4.196 -3.482 -1.730 1.00 3.12 H new ATOM 0 HA3 GLY A 2 5.310 -2.695 -0.630 1.00 3.12 H new ATOM 15 N PRO A 3 4.652 -5.276 0.335 1.00 14.11 N ATOM 16 CA PRO A 3 4.303 -6.313 1.324 1.00 43.13 C ATOM 17 C PRO A 3 4.887 -6.114 2.717 1.00 74.20 C ATOM 18 O PRO A 3 5.384 -7.070 3.289 1.00 63.32 O ATOM 19 CB PRO A 3 4.943 -7.538 0.614 1.00 44.43 C ATOM 20 CG PRO A 3 6.189 -6.938 -0.075 1.00 51.22 C ATOM 21 CD PRO A 3 5.647 -5.619 -0.668 1.00 30.51 C ATOM 0 HA PRO A 3 3.237 -6.360 1.544 1.00 43.13 H new ATOM 0 HB2 PRO A 3 5.213 -8.319 1.325 1.00 44.43 H new ATOM 0 HB3 PRO A 3 4.261 -7.986 -0.108 1.00 44.43 H new ATOM 0 HG2 PRO A 3 6.998 -6.761 0.634 1.00 51.22 H new ATOM 0 HG3 PRO A 3 6.582 -7.598 -0.848 1.00 51.22 H new ATOM 0 HD2 PRO A 3 6.421 -4.857 -0.764 1.00 30.51 H new ATOM 0 HD3 PRO A 3 5.210 -5.756 -1.657 1.00 30.51 H new ATOM 29 N LEU A 4 4.836 -4.885 3.296 1.00 70.55 N ATOM 30 CA LEU A 4 5.396 -4.604 4.630 1.00 4.23 C ATOM 31 C LEU A 4 4.554 -3.481 5.242 1.00 61.12 C ATOM 32 O LEU A 4 3.403 -3.394 4.856 1.00 23.42 O ATOM 33 CB LEU A 4 6.909 -4.267 4.393 1.00 74.14 C ATOM 34 CG LEU A 4 7.923 -5.418 4.111 1.00 22.21 C ATOM 35 CD1 LEU A 4 9.299 -4.796 3.718 1.00 43.21 C ATOM 36 CD2 LEU A 4 8.071 -6.343 5.353 1.00 22.30 C ATOM 0 H LEU A 4 4.408 -4.074 2.850 1.00 70.55 H new ATOM 0 HA LEU A 4 5.358 -5.427 5.343 1.00 4.23 H new ATOM 0 HB2 LEU A 4 6.960 -3.575 3.553 1.00 74.14 H new ATOM 0 HB3 LEU A 4 7.264 -3.729 5.272 1.00 74.14 H new ATOM 0 HG LEU A 4 7.553 -6.031 3.289 1.00 22.21 H new ATOM 0 HD11 LEU A 4 10.015 -5.593 3.519 1.00 43.21 H new ATOM 0 HD12 LEU A 4 9.180 -4.184 2.824 1.00 43.21 H new ATOM 0 HD13 LEU A 4 9.665 -4.176 4.536 1.00 43.21 H new ATOM 0 HD21 LEU A 4 8.783 -7.138 5.132 1.00 22.30 H new ATOM 0 HD22 LEU A 4 8.430 -5.759 6.201 1.00 22.30 H new ATOM 0 HD23 LEU A 4 7.103 -6.781 5.598 1.00 22.30 H new ATOM 48 N ALA A 5 5.077 -2.660 6.183 1.00 62.22 N ATOM 49 CA ALA A 5 4.355 -1.611 6.892 1.00 60.30 C ATOM 50 C ALA A 5 5.055 -0.265 6.742 1.00 23.01 C ATOM 51 O ALA A 5 5.876 0.115 7.576 1.00 15.34 O ATOM 52 CB ALA A 5 4.210 -1.972 8.363 1.00 62.20 C ATOM 0 H ALA A 5 6.054 -2.724 6.471 1.00 62.22 H new ATOM 0 HA ALA A 5 3.362 -1.525 6.451 1.00 60.30 H new ATOM 0 HB1 ALA A 5 3.669 -1.180 8.880 1.00 62.20 H new ATOM 0 HB2 ALA A 5 3.659 -2.908 8.455 1.00 62.20 H new ATOM 0 HB3 ALA A 5 5.198 -2.087 8.808 1.00 62.20 H new ATOM 58 N GLY A 6 4.764 0.541 5.712 1.00 43.30 N ATOM 59 CA GLY A 6 5.235 1.920 5.565 1.00 11.22 C ATOM 60 C GLY A 6 4.234 2.950 5.042 1.00 34.13 C ATOM 61 O GLY A 6 4.534 4.125 5.165 1.00 63.30 O ATOM 0 H GLY A 6 4.176 0.239 4.935 1.00 43.30 H new ATOM 0 HA2 GLY A 6 5.592 2.260 6.537 1.00 11.22 H new ATOM 0 HA3 GLY A 6 6.094 1.913 4.894 1.00 11.22 H new ATOM 65 N GLU A 7 3.077 2.564 4.459 1.00 33.53 N ATOM 66 CA GLU A 7 2.064 3.495 3.937 1.00 4.45 C ATOM 67 C GLU A 7 0.752 3.053 4.540 1.00 53.32 C ATOM 68 O GLU A 7 0.719 2.043 5.226 1.00 21.50 O ATOM 69 CB GLU A 7 1.943 3.520 2.385 1.00 44.25 C ATOM 70 CG GLU A 7 2.041 2.112 1.755 1.00 20.51 C ATOM 71 CD GLU A 7 1.510 1.846 0.363 1.00 11.02 C ATOM 72 OE1 GLU A 7 1.047 2.771 -0.300 1.00 0.53 O ATOM 0 H GLU A 7 2.822 1.584 4.339 1.00 33.53 H new ATOM 0 HA GLU A 7 2.352 4.511 4.208 1.00 4.45 H new ATOM 0 HB2 GLU A 7 0.991 3.973 2.106 1.00 44.25 H new ATOM 0 HB3 GLU A 7 2.729 4.153 1.974 1.00 44.25 H new ATOM 0 HG2 GLU A 7 3.095 1.835 1.754 1.00 20.51 H new ATOM 0 HG3 GLU A 7 1.531 1.424 2.429 1.00 20.51 H new ATOM 79 N GLU A 8 -0.341 3.804 4.307 1.00 42.31 N ATOM 80 CA GLU A 8 -1.646 3.421 4.851 1.00 44.23 C ATOM 81 C GLU A 8 -2.048 2.042 4.362 1.00 71.23 C ATOM 82 O GLU A 8 -2.686 1.335 5.123 1.00 15.03 O ATOM 83 CB GLU A 8 -2.717 4.475 4.436 1.00 63.04 C ATOM 84 CG GLU A 8 -3.826 4.673 5.509 1.00 43.14 C ATOM 85 CD GLU A 8 -3.536 5.888 6.361 1.00 31.43 C ATOM 86 OE1 GLU A 8 -2.457 5.924 7.016 1.00 0.41 O ATOM 87 OE2 GLU A 8 -4.380 6.828 6.373 1.00 13.35 O ATOM 0 H GLU A 8 -0.343 4.662 3.756 1.00 42.31 H new ATOM 0 HA GLU A 8 -1.577 3.388 5.938 1.00 44.23 H new ATOM 0 HB2 GLU A 8 -2.225 5.430 4.250 1.00 63.04 H new ATOM 0 HB3 GLU A 8 -3.178 4.166 3.498 1.00 63.04 H new ATOM 0 HG2 GLU A 8 -4.794 4.788 5.021 1.00 43.14 H new ATOM 0 HG3 GLU A 8 -3.890 3.787 6.141 1.00 43.14 H new ATOM 94 N MET A 9 -1.708 1.655 3.109 1.00 63.32 N ATOM 95 CA MET A 9 -2.179 0.385 2.537 1.00 1.01 C ATOM 96 C MET A 9 -1.053 -0.616 2.397 1.00 32.22 C ATOM 97 O MET A 9 -0.753 -1.008 1.280 1.00 31.43 O ATOM 98 CB MET A 9 -2.815 0.660 1.145 1.00 45.32 C ATOM 99 CG MET A 9 -4.075 1.559 1.232 1.00 2.33 C ATOM 100 SD MET A 9 -5.517 0.578 1.776 1.00 41.21 S ATOM 101 CE MET A 9 -6.733 0.914 0.455 1.00 70.24 C ATOM 0 H MET A 9 -1.115 2.203 2.486 1.00 63.32 H new ATOM 0 HA MET A 9 -2.919 -0.043 3.213 1.00 1.01 H new ATOM 0 HB2 MET A 9 -2.077 1.137 0.500 1.00 45.32 H new ATOM 0 HB3 MET A 9 -3.081 -0.288 0.678 1.00 45.32 H new ATOM 0 HG2 MET A 9 -3.899 2.377 1.930 1.00 2.33 H new ATOM 0 HG3 MET A 9 -4.278 2.008 0.260 1.00 2.33 H new ATOM 0 HE1 MET A 9 -7.657 0.376 0.666 1.00 70.24 H new ATOM 0 HE2 MET A 9 -6.938 1.984 0.413 1.00 70.24 H new ATOM 0 HE3 MET A 9 -6.331 0.583 -0.503 1.00 70.24 H new ATOM 111 N GLY A 10 -0.430 -1.053 3.514 1.00 53.40 N ATOM 112 CA GLY A 10 0.602 -2.093 3.426 1.00 13.15 C ATOM 113 C GLY A 10 1.758 -1.607 2.584 1.00 42.33 C ATOM 114 O GLY A 10 1.671 -1.787 1.387 1.00 62.31 O ATOM 0 H GLY A 10 -0.620 -0.711 4.456 1.00 53.40 H new ATOM 0 HA2 GLY A 10 0.953 -2.353 4.425 1.00 13.15 H new ATOM 0 HA3 GLY A 10 0.180 -2.999 2.990 1.00 13.15 H new ATOM 118 N GLY A 11 2.801 -0.980 3.169 1.00 65.20 N ATOM 119 CA GLY A 11 3.963 -0.403 2.434 1.00 34.14 C ATOM 120 C GLY A 11 5.137 -1.320 2.284 1.00 22.32 C ATOM 121 O GLY A 11 4.968 -2.471 2.686 1.00 61.32 O ATOM 0 H GLY A 11 2.867 -0.855 4.179 1.00 65.20 H new ATOM 0 HA2 GLY A 11 3.631 -0.098 1.442 1.00 34.14 H new ATOM 0 HA3 GLY A 11 4.290 0.499 2.952 1.00 34.14 H new ATOM 125 N ILE A 12 6.285 -0.869 1.722 1.00 62.44 N ATOM 126 CA ILE A 12 7.457 -1.740 1.546 1.00 33.13 C ATOM 127 C ILE A 12 8.442 -1.568 2.691 1.00 62.22 C ATOM 128 O ILE A 12 9.618 -1.826 2.476 1.00 60.43 O ATOM 129 CB ILE A 12 8.159 -1.570 0.158 1.00 32.22 C ATOM 130 CG1 ILE A 12 9.006 -2.838 -0.226 1.00 41.24 C ATOM 131 CG2 ILE A 12 9.020 -0.269 0.100 1.00 60.40 C ATOM 132 CD1 ILE A 12 9.415 -2.861 -1.724 1.00 64.21 C ATOM 0 H ILE A 12 6.417 0.086 1.388 1.00 62.44 H new ATOM 0 HA ILE A 12 7.080 -2.763 1.564 1.00 33.13 H new ATOM 0 HB ILE A 12 7.370 -1.470 -0.587 1.00 32.22 H new ATOM 0 HG12 ILE A 12 9.904 -2.869 0.391 1.00 41.24 H new ATOM 0 HG13 ILE A 12 8.431 -3.735 0.002 1.00 41.24 H new ATOM 0 HG21 ILE A 12 9.491 -0.188 -0.880 1.00 60.40 H new ATOM 0 HG22 ILE A 12 8.381 0.598 0.269 1.00 60.40 H new ATOM 0 HG23 ILE A 12 9.790 -0.308 0.870 1.00 60.40 H new ATOM 0 HD11 ILE A 12 9.997 -3.759 -1.928 1.00 64.21 H new ATOM 0 HD12 ILE A 12 8.520 -2.860 -2.346 1.00 64.21 H new ATOM 0 HD13 ILE A 12 10.016 -1.980 -1.951 1.00 64.21 H new ATOM 144 N THR A 13 8.039 -1.119 3.909 1.00 41.33 N ATOM 145 CA THR A 13 8.974 -0.850 4.994 1.00 61.21 C ATOM 146 C THR A 13 8.658 -1.704 6.216 1.00 32.41 C ATOM 147 O THR A 13 7.539 -1.683 6.730 1.00 54.34 O ATOM 148 CB THR A 13 8.952 0.635 5.400 1.00 14.42 C ATOM 149 OG1 THR A 13 7.797 0.906 6.203 1.00 41.31 O ATOM 150 CG2 THR A 13 8.943 1.532 4.172 1.00 40.44 C ATOM 0 H THR A 13 7.064 -0.940 4.148 1.00 41.33 H new ATOM 0 HA THR A 13 9.968 -1.103 4.624 1.00 61.21 H new ATOM 0 HB THR A 13 9.853 0.844 5.977 1.00 14.42 H new ATOM 0 HG1 THR A 13 7.484 0.075 6.617 1.00 41.31 H new ATOM 0 HG21 THR A 13 8.927 2.576 4.484 1.00 40.44 H new ATOM 0 HG22 THR A 13 9.837 1.344 3.578 1.00 40.44 H new ATOM 0 HG23 THR A 13 8.058 1.319 3.573 1.00 40.44 H new ATOM 158 N THR A 14 9.651 -2.457 6.680 1.00 71.04 N ATOM 159 CA THR A 14 9.478 -3.319 7.842 1.00 63.21 C ATOM 160 C THR A 14 9.705 -2.548 9.137 1.00 13.01 C ATOM 161 O THR A 14 10.434 -1.556 9.162 1.00 52.03 O ATOM 162 CB THR A 14 10.441 -4.521 7.798 1.00 3.31 C ATOM 163 OG1 THR A 14 10.137 -5.431 8.861 1.00 61.35 O ATOM 164 CG2 THR A 14 11.886 -4.060 7.916 1.00 64.40 C ATOM 0 H THR A 14 10.584 -2.487 6.268 1.00 71.04 H new ATOM 0 HA THR A 14 8.451 -3.684 7.815 1.00 63.21 H new ATOM 0 HB THR A 14 10.314 -5.026 6.841 1.00 3.31 H new ATOM 0 HG1 THR A 14 10.752 -6.193 8.825 1.00 61.35 H new ATOM 0 HG21 THR A 14 12.548 -4.925 7.883 1.00 64.40 H new ATOM 0 HG22 THR A 14 12.123 -3.390 7.090 1.00 64.40 H new ATOM 0 HG23 THR A 14 12.024 -3.534 8.861 1.00 64.40 H new