USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=3 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= -0.575 (180deg=-0.575) USER MOD Single : A 9 MET CE :methyl -177:sc= 0 (180deg=-0.00919) USER MOD Single : A 13 THR OG1 : rot 28:sc= -0.327! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.409 0.396 0.004 1.00 13.00 N ATOM 2 CA GLY A 1 1.930 0.056 -1.323 1.00 45.03 C ATOM 3 C GLY A 1 2.823 -1.185 -1.509 1.00 55.41 C ATOM 4 O GLY A 1 3.272 -1.383 -2.623 1.00 30.41 O ATOM 0 H2 GLY A 1 0.831 1.258 -0.060 1.00 13.00 H new ATOM 0 HA2 GLY A 1 1.073 -0.060 -1.987 1.00 45.03 H new ATOM 0 HA3 GLY A 1 2.495 0.917 -1.679 1.00 45.03 H new ATOM 8 N GLY A 2 3.186 -2.027 -0.521 1.00 12.52 N ATOM 9 CA GLY A 2 4.124 -3.112 -0.648 1.00 51.43 C ATOM 10 C GLY A 2 3.885 -4.171 0.413 1.00 13.12 C ATOM 11 O GLY A 2 3.054 -3.938 1.278 1.00 11.10 O ATOM 0 H GLY A 2 2.805 -1.948 0.422 1.00 12.52 H new ATOM 0 HA2 GLY A 2 4.035 -3.559 -1.638 1.00 51.43 H new ATOM 0 HA3 GLY A 2 5.141 -2.729 -0.561 1.00 51.43 H new ATOM 15 N PRO A 3 4.574 -5.354 0.427 1.00 2.43 N ATOM 16 CA PRO A 3 4.273 -6.381 1.439 1.00 21.22 C ATOM 17 C PRO A 3 4.896 -6.139 2.807 1.00 15.13 C ATOM 18 O PRO A 3 5.438 -7.077 3.372 1.00 11.22 O ATOM 19 CB PRO A 3 4.914 -7.604 0.731 1.00 62.35 C ATOM 20 CG PRO A 3 6.122 -6.996 -0.011 1.00 41.14 C ATOM 21 CD PRO A 3 5.532 -5.704 -0.620 1.00 54.23 C ATOM 0 HA PRO A 3 3.215 -6.451 1.691 1.00 21.22 H new ATOM 0 HB2 PRO A 3 5.224 -8.365 1.447 1.00 62.35 H new ATOM 0 HB3 PRO A 3 4.217 -8.080 0.041 1.00 62.35 H new ATOM 0 HG2 PRO A 3 6.948 -6.783 0.667 1.00 41.14 H new ATOM 0 HG3 PRO A 3 6.505 -7.668 -0.779 1.00 41.14 H new ATOM 0 HD2 PRO A 3 6.286 -4.931 -0.772 1.00 54.23 H new ATOM 0 HD3 PRO A 3 5.053 -5.877 -1.584 1.00 54.23 H new ATOM 29 N LEU A 4 4.854 -4.905 3.363 1.00 43.31 N ATOM 30 CA LEU A 4 5.456 -4.597 4.671 1.00 60.54 C ATOM 31 C LEU A 4 4.599 -3.483 5.294 1.00 13.45 C ATOM 32 O LEU A 4 3.426 -3.413 4.960 1.00 30.50 O ATOM 33 CB LEU A 4 6.938 -4.232 4.385 1.00 31.03 C ATOM 34 CG LEU A 4 7.960 -5.362 4.097 1.00 3.32 C ATOM 35 CD1 LEU A 4 9.311 -4.728 3.650 1.00 43.53 C ATOM 36 CD2 LEU A 4 8.195 -6.257 5.351 1.00 65.01 C ATOM 0 H LEU A 4 4.405 -4.105 2.918 1.00 43.31 H new ATOM 0 HA LEU A 4 5.469 -5.412 5.395 1.00 60.54 H new ATOM 0 HB2 LEU A 4 6.949 -3.556 3.530 1.00 31.03 H new ATOM 0 HB3 LEU A 4 7.307 -3.668 5.242 1.00 31.03 H new ATOM 0 HG LEU A 4 7.556 -5.994 3.306 1.00 3.32 H new ATOM 0 HD11 LEU A 4 10.034 -5.518 3.446 1.00 43.53 H new ATOM 0 HD12 LEU A 4 9.155 -4.137 2.747 1.00 43.53 H new ATOM 0 HD13 LEU A 4 9.691 -4.084 4.443 1.00 43.53 H new ATOM 0 HD21 LEU A 4 8.917 -7.038 5.111 1.00 65.01 H new ATOM 0 HD22 LEU A 4 8.580 -5.646 6.167 1.00 65.01 H new ATOM 0 HD23 LEU A 4 7.253 -6.715 5.653 1.00 65.01 H new ATOM 48 N ALA A 5 5.135 -2.630 6.211 1.00 1.25 N ATOM 49 CA ALA A 5 4.417 -1.582 6.926 1.00 34.35 C ATOM 50 C ALA A 5 5.087 -0.226 6.733 1.00 61.40 C ATOM 51 O ALA A 5 5.926 0.182 7.535 1.00 51.33 O ATOM 52 CB ALA A 5 4.325 -1.921 8.407 1.00 72.41 C ATOM 0 H ALA A 5 6.121 -2.671 6.470 1.00 1.25 H new ATOM 0 HA ALA A 5 3.409 -1.522 6.514 1.00 34.35 H new ATOM 0 HB1 ALA A 5 3.786 -1.130 8.929 1.00 72.41 H new ATOM 0 HB2 ALA A 5 3.794 -2.865 8.532 1.00 72.41 H new ATOM 0 HB3 ALA A 5 5.329 -2.012 8.823 1.00 72.41 H new ATOM 58 N GLY A 6 4.753 0.555 5.698 1.00 13.03 N ATOM 59 CA GLY A 6 5.196 1.937 5.504 1.00 54.44 C ATOM 60 C GLY A 6 4.160 2.941 5.002 1.00 54.01 C ATOM 61 O GLY A 6 4.453 4.120 5.096 1.00 71.45 O ATOM 0 H GLY A 6 4.145 0.228 4.947 1.00 13.03 H new ATOM 0 HA2 GLY A 6 5.587 2.302 6.454 1.00 54.44 H new ATOM 0 HA3 GLY A 6 6.027 1.929 4.799 1.00 54.44 H new ATOM 65 N GLU A 7 2.980 2.532 4.467 1.00 44.24 N ATOM 66 CA GLU A 7 1.938 3.433 3.974 1.00 75.20 C ATOM 67 C GLU A 7 0.651 2.985 4.623 1.00 33.10 C ATOM 68 O GLU A 7 0.646 1.984 5.314 1.00 43.52 O ATOM 69 CB GLU A 7 1.772 3.422 2.423 1.00 44.13 C ATOM 70 CG GLU A 7 1.899 2.012 1.822 1.00 34.04 C ATOM 71 CD GLU A 7 1.305 1.704 0.434 1.00 44.01 C ATOM 72 OE1 GLU A 7 0.801 2.611 -0.243 1.00 53.32 O ATOM 0 H GLU A 7 2.735 1.547 4.370 1.00 44.24 H new ATOM 0 HA GLU A 7 2.213 4.457 4.227 1.00 75.20 H new ATOM 0 HB2 GLU A 7 0.798 3.837 2.163 1.00 44.13 H new ATOM 0 HB3 GLU A 7 2.525 4.072 1.977 1.00 44.13 H new ATOM 0 HG2 GLU A 7 2.962 1.774 1.779 1.00 34.04 H new ATOM 0 HG3 GLU A 7 1.445 1.317 2.529 1.00 34.04 H new ATOM 79 N GLU A 8 -0.462 3.709 4.405 1.00 70.35 N ATOM 80 CA GLU A 8 -1.738 3.313 4.982 1.00 24.25 C ATOM 81 C GLU A 8 -2.128 1.919 4.530 1.00 24.25 C ATOM 82 O GLU A 8 -2.698 1.200 5.332 1.00 5.34 O ATOM 83 CB GLU A 8 -2.851 4.329 4.580 1.00 21.20 C ATOM 84 CG GLU A 8 -3.907 4.539 5.702 1.00 73.35 C ATOM 85 CD GLU A 8 -3.474 5.639 6.647 1.00 31.14 C ATOM 86 OE1 GLU A 8 -3.684 6.836 6.296 1.00 21.14 O ATOM 87 OE2 GLU A 8 -2.918 5.331 7.737 1.00 73.31 O ATOM 0 H GLU A 8 -0.494 4.558 3.840 1.00 70.35 H new ATOM 0 HA GLU A 8 -1.631 3.308 6.067 1.00 24.25 H new ATOM 0 HB2 GLU A 8 -2.392 5.287 4.336 1.00 21.20 H new ATOM 0 HB3 GLU A 8 -3.351 3.976 3.678 1.00 21.20 H new ATOM 0 HG2 GLU A 8 -4.870 4.792 5.259 1.00 73.35 H new ATOM 0 HG3 GLU A 8 -4.045 3.611 6.256 1.00 73.35 H new ATOM 94 N MET A 9 -1.846 1.523 3.264 1.00 42.44 N ATOM 95 CA MET A 9 -2.282 0.222 2.749 1.00 41.21 C ATOM 96 C MET A 9 -1.115 -0.720 2.573 1.00 2.55 C ATOM 97 O MET A 9 -0.816 -1.080 1.446 1.00 63.21 O ATOM 98 CB MET A 9 -3.037 0.390 1.400 1.00 21.43 C ATOM 99 CG MET A 9 -4.411 1.074 1.607 1.00 1.50 C ATOM 100 SD MET A 9 -5.387 1.141 0.061 1.00 1.42 S ATOM 101 CE MET A 9 -4.452 2.326 -0.963 1.00 4.24 C ATOM 0 H MET A 9 -1.323 2.087 2.594 1.00 42.44 H new ATOM 0 HA MET A 9 -2.961 -0.210 3.484 1.00 41.21 H new ATOM 0 HB2 MET A 9 -2.433 0.983 0.714 1.00 21.43 H new ATOM 0 HB3 MET A 9 -3.180 -0.586 0.937 1.00 21.43 H new ATOM 0 HG2 MET A 9 -4.974 0.533 2.367 1.00 1.50 H new ATOM 0 HG3 MET A 9 -4.259 2.086 1.983 1.00 1.50 H new ATOM 0 HE1 MET A 9 -4.978 2.488 -1.904 1.00 4.24 H new ATOM 0 HE2 MET A 9 -4.360 3.273 -0.431 1.00 4.24 H new ATOM 0 HE3 MET A 9 -3.459 1.926 -1.167 1.00 4.24 H new ATOM 111 N GLY A 10 -0.465 -1.147 3.679 1.00 13.22 N ATOM 112 CA GLY A 10 0.573 -2.171 3.574 1.00 62.31 C ATOM 113 C GLY A 10 1.695 -1.682 2.688 1.00 23.32 C ATOM 114 O GLY A 10 1.576 -1.888 1.494 1.00 34.03 O ATOM 0 H GLY A 10 -0.640 -0.805 4.624 1.00 13.22 H new ATOM 0 HA2 GLY A 10 0.959 -2.411 4.564 1.00 62.31 H new ATOM 0 HA3 GLY A 10 0.150 -3.089 3.165 1.00 62.31 H new ATOM 118 N GLY A 11 2.739 -1.034 3.246 1.00 74.32 N ATOM 119 CA GLY A 11 3.866 -0.459 2.474 1.00 21.42 C ATOM 120 C GLY A 11 5.049 -1.374 2.293 1.00 54.20 C ATOM 121 O GLY A 11 4.925 -2.491 2.716 1.00 20.35 O ATOM 0 H GLY A 11 2.826 -0.893 4.252 1.00 74.32 H new ATOM 0 HA2 GLY A 11 3.500 -0.165 1.490 1.00 21.42 H new ATOM 0 HA3 GLY A 11 4.202 0.450 2.974 1.00 21.42 H new ATOM 125 N ILE A 12 6.178 -0.878 1.693 1.00 31.41 N ATOM 126 CA ILE A 12 7.353 -1.732 1.490 1.00 41.34 C ATOM 127 C ILE A 12 8.375 -1.537 2.600 1.00 54.42 C ATOM 128 O ILE A 12 9.541 -1.787 2.350 1.00 62.12 O ATOM 129 CB ILE A 12 8.002 -1.573 0.071 1.00 12.52 C ATOM 130 CG1 ILE A 12 8.810 -2.857 -0.327 1.00 73.31 C ATOM 131 CG2 ILE A 12 8.877 -0.292 -0.039 1.00 11.10 C ATOM 132 CD1 ILE A 12 9.242 -2.854 -1.814 1.00 25.45 C ATOM 0 H ILE A 12 6.280 0.080 1.358 1.00 31.41 H new ATOM 0 HA ILE A 12 6.993 -2.760 1.536 1.00 41.34 H new ATOM 0 HB ILE A 12 7.186 -1.455 -0.642 1.00 12.52 H new ATOM 0 HG12 ILE A 12 9.695 -2.934 0.304 1.00 73.31 H new ATOM 0 HG13 ILE A 12 8.201 -3.740 -0.132 1.00 73.31 H new ATOM 0 HG21 ILE A 12 9.304 -0.228 -1.040 1.00 11.10 H new ATOM 0 HG22 ILE A 12 8.261 0.587 0.150 1.00 11.10 H new ATOM 0 HG23 ILE A 12 9.681 -0.336 0.696 1.00 11.10 H new ATOM 0 HD11 ILE A 12 9.797 -3.766 -2.033 1.00 25.45 H new ATOM 0 HD12 ILE A 12 8.358 -2.806 -2.450 1.00 25.45 H new ATOM 0 HD13 ILE A 12 9.875 -1.988 -2.007 1.00 25.45 H new ATOM 144 N THR A 13 7.996 -1.075 3.819 1.00 70.22 N ATOM 145 CA THR A 13 8.959 -0.772 4.870 1.00 65.54 C ATOM 146 C THR A 13 8.697 -1.612 6.115 1.00 52.33 C ATOM 147 O THR A 13 7.595 -1.599 6.664 1.00 32.03 O ATOM 148 CB THR A 13 8.923 0.719 5.253 1.00 50.04 C ATOM 149 OG1 THR A 13 7.789 0.983 6.087 1.00 43.15 O ATOM 150 CG2 THR A 13 8.860 1.595 4.011 1.00 44.34 C ATOM 0 H THR A 13 7.025 -0.909 4.083 1.00 70.22 H new ATOM 0 HA THR A 13 9.945 -1.013 4.473 1.00 65.54 H new ATOM 0 HB THR A 13 9.837 0.954 5.798 1.00 50.04 H new ATOM 0 HG1 THR A 13 7.554 0.173 6.585 1.00 43.15 H new ATOM 0 HG21 THR A 13 8.835 2.644 4.306 1.00 44.34 H new ATOM 0 HG22 THR A 13 9.739 1.413 3.392 1.00 44.34 H new ATOM 0 HG23 THR A 13 7.961 1.357 3.443 1.00 44.34 H new ATOM 158 N THR A 14 9.716 -2.341 6.557 1.00 24.31 N ATOM 159 CA THR A 14 9.596 -3.187 7.738 1.00 75.33 C ATOM 160 C THR A 14 9.775 -2.376 9.016 1.00 63.41 C ATOM 161 O THR A 14 9.112 -2.629 10.022 1.00 22.21 O ATOM 162 CB THR A 14 10.629 -4.330 7.718 1.00 14.34 C ATOM 163 OG1 THR A 14 10.373 -5.239 8.794 1.00 22.34 O ATOM 164 CG2 THR A 14 12.043 -3.782 7.835 1.00 21.23 C ATOM 0 H THR A 14 10.635 -2.363 6.115 1.00 24.31 H new ATOM 0 HA THR A 14 8.593 -3.614 7.720 1.00 75.33 H new ATOM 0 HB THR A 14 10.538 -4.857 6.768 1.00 14.34 H new ATOM 0 HG1 THR A 14 11.033 -5.964 8.774 1.00 22.34 H new ATOM 0 HG21 THR A 14 12.755 -4.607 7.819 1.00 21.23 H new ATOM 0 HG22 THR A 14 12.244 -3.112 6.999 1.00 21.23 H new ATOM 0 HG23 THR A 14 12.144 -3.234 8.771 1.00 21.23 H new TER 172 THR A 14