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= -0.793 (180deg=-0.793) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 77:sc= -0.324 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.969 0.759 -0.250 1.00 42.21 N ATOM 2 CA GLY A 1 2.340 0.313 -1.606 1.00 3.42 C ATOM 3 C GLY A 1 3.111 -1.011 -1.714 1.00 23.20 C ATOM 4 O GLY A 1 3.517 -1.315 -2.818 1.00 23.23 O ATOM 0 H2 GLY A 1 1.455 1.661 -0.310 1.00 42.21 H new ATOM 0 HA2 GLY A 1 1.428 0.224 -2.195 1.00 3.42 H new ATOM 0 HA3 GLY A 1 2.942 1.095 -2.068 1.00 3.42 H new ATOM 8 N GLY A 2 3.348 -1.860 -0.674 1.00 52.51 N ATOM 9 CA GLY A 2 4.251 -3.014 -0.763 1.00 72.34 C ATOM 10 C GLY A 2 3.930 -4.076 0.284 1.00 2.41 C ATOM 11 O GLY A 2 3.061 -3.819 1.098 1.00 51.21 O ATOM 0 H GLY A 2 2.913 -1.752 0.242 1.00 52.51 H new ATOM 0 HA2 GLY A 2 4.180 -3.453 -1.758 1.00 72.34 H new ATOM 0 HA3 GLY A 2 5.280 -2.679 -0.635 1.00 72.34 H new ATOM 15 N PRO A 3 4.571 -5.265 0.332 1.00 45.42 N ATOM 16 CA PRO A 3 4.228 -6.291 1.321 1.00 50.42 C ATOM 17 C PRO A 3 4.841 -6.106 2.703 1.00 72.22 C ATOM 18 O PRO A 3 5.369 -7.054 3.260 1.00 61.14 O ATOM 19 CB PRO A 3 4.823 -7.531 0.594 1.00 13.13 C ATOM 20 CG PRO A 3 6.092 -6.946 -0.070 1.00 11.14 C ATOM 21 CD PRO A 3 5.539 -5.638 -0.680 1.00 55.44 C ATOM 0 HA PRO A 3 3.166 -6.316 1.566 1.00 50.42 H new ATOM 0 HB2 PRO A 3 5.062 -8.335 1.290 1.00 13.13 H new ATOM 0 HB3 PRO A 3 4.132 -7.942 -0.142 1.00 13.13 H new ATOM 0 HG2 PRO A 3 6.885 -6.759 0.654 1.00 11.14 H new ATOM 0 HG3 PRO A 3 6.503 -7.612 -0.829 1.00 11.14 H new ATOM 0 HD2 PRO A 3 6.313 -4.882 -0.812 1.00 55.44 H new ATOM 0 HD3 PRO A 3 5.079 -5.797 -1.655 1.00 55.44 H new ATOM 29 N LEU A 4 4.726 -4.890 3.297 1.00 65.23 N ATOM 30 CA LEU A 4 5.341 -4.596 4.604 1.00 41.43 C ATOM 31 C LEU A 4 4.534 -3.443 5.227 1.00 33.54 C ATOM 32 O LEU A 4 3.391 -3.328 4.825 1.00 31.05 O ATOM 33 CB LEU A 4 6.870 -4.338 4.347 1.00 35.41 C ATOM 34 CG LEU A 4 7.867 -5.512 4.115 1.00 62.15 C ATOM 35 CD1 LEU A 4 9.271 -4.934 3.735 1.00 70.13 C ATOM 36 CD2 LEU A 4 7.939 -6.452 5.354 1.00 34.12 C ATOM 0 H LEU A 4 4.215 -4.107 2.889 1.00 65.23 H new ATOM 0 HA LEU A 4 5.306 -5.404 5.335 1.00 41.43 H new ATOM 0 HB2 LEU A 4 6.939 -3.687 3.475 1.00 35.41 H new ATOM 0 HB3 LEU A 4 7.243 -3.770 5.199 1.00 35.41 H new ATOM 0 HG LEU A 4 7.509 -6.124 3.287 1.00 62.15 H new ATOM 0 HD11 LEU A 4 9.970 -5.754 3.572 1.00 70.13 H new ATOM 0 HD12 LEU A 4 9.186 -4.343 2.823 1.00 70.13 H new ATOM 0 HD13 LEU A 4 9.635 -4.302 4.545 1.00 70.13 H new ATOM 0 HD21 LEU A 4 8.644 -7.260 5.157 1.00 34.12 H new ATOM 0 HD22 LEU A 4 8.271 -5.884 6.223 1.00 34.12 H new ATOM 0 HD23 LEU A 4 6.952 -6.871 5.550 1.00 34.12 H new ATOM 48 N ALA A 5 5.063 -2.618 6.158 1.00 52.11 N ATOM 49 CA ALA A 5 4.353 -1.559 6.864 1.00 15.20 C ATOM 50 C ALA A 5 5.049 -0.215 6.681 1.00 11.54 C ATOM 51 O ALA A 5 5.926 0.152 7.462 1.00 0.41 O ATOM 52 CB ALA A 5 4.234 -1.898 8.343 1.00 42.44 C ATOM 0 H ALA A 5 6.041 -2.686 6.441 1.00 52.11 H new ATOM 0 HA ALA A 5 3.352 -1.481 6.439 1.00 15.20 H new ATOM 0 HB1 ALA A 5 3.702 -1.098 8.858 1.00 42.44 H new ATOM 0 HB2 ALA A 5 3.685 -2.833 8.459 1.00 42.44 H new ATOM 0 HB3 ALA A 5 5.230 -2.006 8.773 1.00 42.44 H new ATOM 58 N GLY A 6 4.448 0.677 5.827 1.00 43.32 N ATOM 59 CA GLY A 6 4.989 2.012 5.516 1.00 33.32 C ATOM 60 C GLY A 6 4.024 3.095 5.056 1.00 14.23 C ATOM 61 O GLY A 6 4.207 4.250 5.403 1.00 3.12 O ATOM 0 H GLY A 6 3.574 0.473 5.343 1.00 43.32 H new ATOM 0 HA2 GLY A 6 5.500 2.379 6.406 1.00 33.32 H new ATOM 0 HA3 GLY A 6 5.746 1.891 4.741 1.00 33.32 H new ATOM 65 N GLU A 7 2.987 2.758 4.261 1.00 0.32 N ATOM 66 CA GLU A 7 1.945 3.682 3.817 1.00 75.04 C ATOM 67 C GLU A 7 0.660 3.162 4.422 1.00 11.34 C ATOM 68 O GLU A 7 0.679 2.112 5.045 1.00 4.20 O ATOM 69 CB GLU A 7 1.810 3.707 2.245 1.00 33.20 C ATOM 70 CG GLU A 7 2.002 2.283 1.659 1.00 65.41 C ATOM 71 CD GLU A 7 2.064 2.061 0.148 1.00 60.11 C ATOM 72 OE1 GLU A 7 2.237 2.983 -0.627 1.00 30.30 O ATOM 0 H GLU A 7 2.856 1.811 3.906 1.00 0.32 H new ATOM 0 HA GLU A 7 2.181 4.700 4.127 1.00 75.04 H new ATOM 0 HB2 GLU A 7 0.830 4.093 1.965 1.00 33.20 H new ATOM 0 HB3 GLU A 7 2.552 4.384 1.821 1.00 33.20 H new ATOM 0 HG2 GLU A 7 2.926 1.885 2.079 1.00 65.41 H new ATOM 0 HG3 GLU A 7 1.187 1.667 2.040 1.00 65.41 H new ATOM 79 N GLU A 8 -0.464 3.875 4.207 1.00 11.43 N ATOM 80 CA GLU A 8 -1.739 3.422 4.748 1.00 2.41 C ATOM 81 C GLU A 8 -2.106 2.034 4.244 1.00 11.52 C ATOM 82 O GLU A 8 -2.760 1.314 4.979 1.00 32.02 O ATOM 83 CB GLU A 8 -2.843 4.454 4.374 1.00 11.12 C ATOM 84 CG GLU A 8 -4.007 4.495 5.398 1.00 41.15 C ATOM 85 CD GLU A 8 -5.187 5.200 4.774 1.00 50.44 C ATOM 86 OE1 GLU A 8 -5.660 4.713 3.710 1.00 44.10 O ATOM 87 OE2 GLU A 8 -5.650 6.241 5.320 1.00 42.10 O ATOM 0 H GLU A 8 -0.506 4.744 3.675 1.00 11.43 H new ATOM 0 HA GLU A 8 -1.652 3.351 5.832 1.00 2.41 H new ATOM 0 HB2 GLU A 8 -2.396 5.445 4.301 1.00 11.12 H new ATOM 0 HB3 GLU A 8 -3.241 4.210 3.389 1.00 11.12 H new ATOM 0 HG2 GLU A 8 -4.286 3.483 5.692 1.00 41.15 H new ATOM 0 HG3 GLU A 8 -3.694 5.015 6.303 1.00 41.15 H new ATOM 94 N MET A 9 -1.730 1.644 2.998 1.00 13.55 N ATOM 95 CA MET A 9 -2.196 0.378 2.406 1.00 43.33 C ATOM 96 C MET A 9 -1.068 -0.643 2.301 1.00 0.43 C ATOM 97 O MET A 9 -0.802 -1.118 1.209 1.00 45.11 O ATOM 98 CB MET A 9 -2.790 0.670 0.991 1.00 12.21 C ATOM 99 CG MET A 9 -4.054 1.574 1.019 1.00 60.44 C ATOM 100 SD MET A 9 -5.587 0.586 0.955 1.00 43.41 S ATOM 101 CE MET A 9 -6.441 0.904 2.528 1.00 1.31 C ATOM 0 H MET A 9 -1.112 2.187 2.395 1.00 13.55 H new ATOM 0 HA MET A 9 -2.961 -0.049 3.055 1.00 43.33 H new ATOM 0 HB2 MET A 9 -2.026 1.147 0.377 1.00 12.21 H new ATOM 0 HB3 MET A 9 -3.041 -0.275 0.510 1.00 12.21 H new ATOM 0 HG2 MET A 9 -4.049 2.180 1.925 1.00 60.44 H new ATOM 0 HG3 MET A 9 -4.029 2.263 0.174 1.00 60.44 H new ATOM 0 HE1 MET A 9 -7.373 0.340 2.557 1.00 1.31 H new ATOM 0 HE2 MET A 9 -5.804 0.595 3.357 1.00 1.31 H new ATOM 0 HE3 MET A 9 -6.659 1.969 2.615 1.00 1.31 H new ATOM 111 N GLY A 10 -0.396 -1.014 3.421 1.00 73.43 N ATOM 112 CA GLY A 10 0.661 -2.030 3.345 1.00 12.14 C ATOM 113 C GLY A 10 1.839 -1.491 2.571 1.00 44.45 C ATOM 114 O GLY A 10 1.676 -1.363 1.373 1.00 64.32 O ATOM 0 H GLY A 10 -0.566 -0.635 4.353 1.00 73.43 H new ATOM 0 HA2 GLY A 10 0.975 -2.316 4.349 1.00 12.14 H new ATOM 0 HA3 GLY A 10 0.279 -2.929 2.862 1.00 12.14 H new ATOM 118 N GLY A 11 3.001 -1.166 3.186 1.00 53.14 N ATOM 119 CA GLY A 11 4.073 -0.454 2.494 1.00 24.11 C ATOM 120 C GLY A 11 5.227 -1.355 2.217 1.00 34.13 C ATOM 121 O GLY A 11 5.063 -2.534 2.480 1.00 34.42 O ATOM 0 H GLY A 11 3.209 -1.390 4.159 1.00 53.14 H new ATOM 0 HA2 GLY A 11 3.695 -0.044 1.557 1.00 24.11 H new ATOM 0 HA3 GLY A 11 4.404 0.389 3.101 1.00 24.11 H new ATOM 125 N ILE A 12 6.370 -0.861 1.688 1.00 24.31 N ATOM 126 CA ILE A 12 7.531 -1.737 1.486 1.00 10.31 C ATOM 127 C ILE A 12 8.507 -1.625 2.646 1.00 55.34 C ATOM 128 O ILE A 12 9.664 -1.946 2.425 1.00 4.31 O ATOM 129 CB ILE A 12 8.217 -1.550 0.092 1.00 75.34 C ATOM 130 CG1 ILE A 12 8.956 -2.848 -0.375 1.00 54.12 C ATOM 131 CG2 ILE A 12 9.143 -0.295 0.047 1.00 70.44 C ATOM 132 CD1 ILE A 12 9.409 -2.824 -1.851 1.00 23.04 C ATOM 0 H ILE A 12 6.506 0.109 1.403 1.00 24.31 H new ATOM 0 HA ILE A 12 7.156 -2.760 1.473 1.00 10.31 H new ATOM 0 HB ILE A 12 7.418 -1.366 -0.626 1.00 75.34 H new ATOM 0 HG12 ILE A 12 9.829 -3.003 0.259 1.00 54.12 H new ATOM 0 HG13 ILE A 12 8.296 -3.702 -0.223 1.00 54.12 H new ATOM 0 HG21 ILE A 12 9.594 -0.211 -0.942 1.00 70.44 H new ATOM 0 HG22 ILE A 12 8.555 0.599 0.254 1.00 70.44 H new ATOM 0 HG23 ILE A 12 9.928 -0.395 0.797 1.00 70.44 H new ATOM 0 HD11 ILE A 12 9.912 -3.760 -2.092 1.00 23.04 H new ATOM 0 HD12 ILE A 12 8.539 -2.702 -2.497 1.00 23.04 H new ATOM 0 HD13 ILE A 12 10.096 -1.992 -2.007 1.00 23.04 H new ATOM 144 N THR A 13 8.099 -1.187 3.873 1.00 64.54 N ATOM 145 CA THR A 13 9.047 -0.967 4.958 1.00 63.25 C ATOM 146 C THR A 13 8.658 -1.764 6.198 1.00 41.52 C ATOM 147 O THR A 13 7.535 -1.655 6.691 1.00 20.15 O ATOM 148 CB THR A 13 9.140 0.525 5.328 1.00 45.02 C ATOM 149 OG1 THR A 13 7.834 1.110 5.336 1.00 14.24 O ATOM 150 CG2 THR A 13 10.030 1.272 4.345 1.00 33.11 C ATOM 0 H THR A 13 7.128 -0.987 4.114 1.00 64.54 H new ATOM 0 HA THR A 13 10.020 -1.307 4.602 1.00 63.25 H new ATOM 0 HB THR A 13 9.579 0.603 6.323 1.00 45.02 H new ATOM 0 HG1 THR A 13 7.362 0.845 6.153 1.00 14.24 H new ATOM 0 HG21 THR A 13 10.080 2.324 4.627 1.00 33.11 H new ATOM 0 HG22 THR A 13 11.032 0.843 4.363 1.00 33.11 H new ATOM 0 HG23 THR A 13 9.616 1.185 3.341 1.00 33.11 H new ATOM 158 N THR A 14 9.593 -2.564 6.699 1.00 64.51 N ATOM 159 CA THR A 14 9.348 -3.380 7.882 1.00 51.32 C ATOM 160 C THR A 14 9.488 -2.555 9.156 1.00 30.34 C ATOM 161 O THR A 14 8.860 -1.506 9.301 1.00 5.23 O ATOM 162 CB THR A 14 10.315 -4.577 7.949 1.00 13.15 C ATOM 163 OG1 THR A 14 10.073 -5.335 9.140 1.00 60.00 O ATOM 164 CG2 THR A 14 11.761 -4.106 7.927 1.00 62.54 C ATOM 0 H THR A 14 10.528 -2.665 6.304 1.00 64.51 H new ATOM 0 HA THR A 14 8.327 -3.753 7.804 1.00 51.32 H new ATOM 0 HB THR A 14 10.141 -5.206 7.076 1.00 13.15 H new ATOM 0 HG1 THR A 14 10.690 -6.095 9.175 1.00 60.00 H new ATOM 0 HG21 THR A 14 12.425 -4.969 7.975 1.00 62.54 H new ATOM 0 HG22 THR A 14 11.950 -3.554 7.006 1.00 62.54 H new ATOM 0 HG23 THR A 14 11.946 -3.458 8.784 1.00 62.54 H new