USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 hydrogens (2 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 1 SER N :NH3+ -141:sc= 0.0622 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -1.16 X(o=-1.2,f=-1.4) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 5.862 0.381 -5.323 1.00 0.00 N ATOM 2 CA SER A 1 5.501 1.827 -5.257 1.00 0.00 C ATOM 3 C SER A 1 6.024 2.445 -3.958 1.00 0.00 C ATOM 4 O SER A 1 6.666 1.789 -3.162 1.00 0.00 O ATOM 5 CB SER A 1 3.973 1.855 -5.287 1.00 0.00 C ATOM 6 OG SER A 1 3.538 3.072 -5.877 1.00 0.00 O ATOM 0 H1 SER A 1 6.130 0.134 -6.297 1.00 0.00 H new ATOM 0 H2 SER A 1 6.662 0.194 -4.686 1.00 0.00 H new ATOM 0 H3 SER A 1 5.046 -0.194 -5.032 1.00 0.00 H new ATOM 0 HA SER A 1 5.936 2.399 -6.077 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.593 1.006 -5.855 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.576 1.765 -4.276 1.00 0.00 H new ATOM 0 HG SER A 1 2.558 3.093 -5.900 1.00 0.00 H new ATOM 14 N VAL A 2 5.754 3.704 -3.741 1.00 0.00 N ATOM 15 CA VAL A 2 6.234 4.372 -2.494 1.00 0.00 C ATOM 16 C VAL A 2 5.503 3.802 -1.278 1.00 0.00 C ATOM 17 O VAL A 2 6.114 3.352 -0.328 1.00 0.00 O ATOM 18 CB VAL A 2 5.896 5.849 -2.679 1.00 0.00 C ATOM 19 CG1 VAL A 2 6.346 6.636 -1.447 1.00 0.00 C ATOM 20 CG2 VAL A 2 6.619 6.383 -3.918 1.00 0.00 C ATOM 0 H VAL A 2 5.221 4.301 -4.374 1.00 0.00 H new ATOM 0 HA VAL A 2 7.300 4.218 -2.326 1.00 0.00 H new ATOM 0 HB VAL A 2 4.819 5.963 -2.807 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.104 7.690 -1.580 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.833 6.255 -0.564 1.00 0.00 H new ATOM 0 HG13 VAL A 2 7.422 6.524 -1.317 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.379 7.438 -4.053 1.00 0.00 H new ATOM 0 HG22 VAL A 2 7.695 6.269 -3.789 1.00 0.00 H new ATOM 0 HG23 VAL A 2 6.298 5.823 -4.796 1.00 0.00 H new ATOM 30 N ALA A 3 4.196 3.815 -1.302 1.00 0.00 N ATOM 31 CA ALA A 3 3.419 3.269 -0.151 1.00 0.00 C ATOM 32 C ALA A 3 3.813 1.812 0.110 1.00 0.00 C ATOM 33 O ALA A 3 3.583 1.280 1.179 1.00 0.00 O ATOM 34 CB ALA A 3 1.956 3.358 -0.582 1.00 0.00 C ATOM 0 H ALA A 3 3.633 4.181 -2.070 1.00 0.00 H new ATOM 0 HA ALA A 3 3.607 3.819 0.771 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.318 2.974 0.214 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.699 4.398 -0.783 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.806 2.766 -1.485 1.00 0.00 H new ATOM 40 N GLY A 4 4.405 1.164 -0.859 1.00 0.00 N ATOM 41 CA GLY A 4 4.815 -0.256 -0.665 1.00 0.00 C ATOM 42 C GLY A 4 6.008 -0.314 0.287 1.00 0.00 C ATOM 43 O GLY A 4 6.143 -1.233 1.071 1.00 0.00 O ATOM 0 H GLY A 4 4.622 1.557 -1.775 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.984 -0.834 -0.260 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.078 -0.704 -1.623 1.00 0.00 H new ATOM 47 N ARG A 5 6.873 0.663 0.229 1.00 0.00 N ATOM 48 CA ARG A 5 8.058 0.665 1.137 1.00 0.00 C ATOM 49 C ARG A 5 7.785 1.530 2.373 1.00 0.00 C ATOM 50 O ARG A 5 8.626 1.657 3.242 1.00 0.00 O ATOM 51 CB ARG A 5 9.198 1.259 0.312 1.00 0.00 C ATOM 52 CG ARG A 5 9.760 0.192 -0.628 1.00 0.00 C ATOM 53 CD ARG A 5 10.960 0.762 -1.392 1.00 0.00 C ATOM 54 NE ARG A 5 10.709 0.421 -2.823 1.00 0.00 N ATOM 55 CZ ARG A 5 11.643 0.602 -3.725 1.00 0.00 C ATOM 56 NH1 ARG A 5 12.810 1.093 -3.391 1.00 0.00 N ATOM 57 NH2 ARG A 5 11.407 0.292 -4.970 1.00 0.00 N ATOM 0 H ARG A 5 6.811 1.459 -0.406 1.00 0.00 H new ATOM 0 HA ARG A 5 8.295 -0.336 1.497 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.838 2.112 -0.263 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.984 1.628 0.971 1.00 0.00 H new ATOM 0 HG2 ARG A 5 10.063 -0.686 -0.058 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.990 -0.132 -1.329 1.00 0.00 H new ATOM 0 HD2 ARG A 5 11.040 1.840 -1.252 1.00 0.00 H new ATOM 0 HD3 ARG A 5 11.895 0.325 -1.041 1.00 0.00 H new ATOM 0 HE ARG A 5 9.803 0.044 -3.102 1.00 0.00 H new ATOM 0 HH11 ARG A 5 13.001 1.339 -2.420 1.00 0.00 H new ATOM 0 HH12 ARG A 5 13.528 1.229 -4.102 1.00 0.00 H new ATOM 0 HH21 ARG A 5 10.499 -0.089 -5.237 1.00 0.00 H new ATOM 0 HH22 ARG A 5 12.130 0.431 -5.676 1.00 0.00 H new ATOM 71 N ALA A 6 6.619 2.121 2.465 1.00 0.00 N ATOM 72 CA ALA A 6 6.301 2.969 3.654 1.00 0.00 C ATOM 73 C ALA A 6 6.581 2.181 4.936 1.00 0.00 C ATOM 74 O ALA A 6 7.079 2.709 5.910 1.00 0.00 O ATOM 75 CB ALA A 6 4.810 3.286 3.531 1.00 0.00 C ATOM 0 H ALA A 6 5.876 2.053 1.770 1.00 0.00 H new ATOM 0 HA ALA A 6 6.902 3.877 3.694 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.500 3.908 4.371 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.627 3.819 2.598 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.239 2.358 3.536 1.00 0.00 H new ATOM 81 N GLN A 7 6.277 0.912 4.926 1.00 0.00 N ATOM 82 CA GLN A 7 6.535 0.066 6.125 1.00 0.00 C ATOM 83 C GLN A 7 7.629 -0.961 5.804 1.00 0.00 C ATOM 84 O GLN A 7 8.274 -1.492 6.688 1.00 0.00 O ATOM 85 CB GLN A 7 5.204 -0.630 6.424 1.00 0.00 C ATOM 86 CG GLN A 7 4.755 -1.441 5.205 1.00 0.00 C ATOM 87 CD GLN A 7 3.688 -2.451 5.630 1.00 0.00 C ATOM 88 OE1 GLN A 7 2.542 -2.343 5.241 1.00 0.00 O ATOM 89 NE2 GLN A 7 4.019 -3.439 6.416 1.00 0.00 N ATOM 0 H GLN A 7 5.859 0.423 4.135 1.00 0.00 H new ATOM 0 HA GLN A 7 6.879 0.647 6.981 1.00 0.00 H new ATOM 0 HB2 GLN A 7 5.312 -1.286 7.288 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.446 0.110 6.679 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.357 -0.776 4.439 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.607 -1.959 4.766 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.981 -3.530 6.743 1.00 0.00 H new ATOM 0 HE22 GLN A 7 3.316 -4.120 6.703 1.00 0.00 H new ATOM 98 N GLY A 8 7.843 -1.239 4.543 1.00 0.00 N ATOM 99 CA GLY A 8 8.893 -2.223 4.158 1.00 0.00 C ATOM 100 C GLY A 8 8.231 -3.494 3.624 1.00 0.00 C ATOM 101 O GLY A 8 8.668 -4.595 3.901 1.00 0.00 O ATOM 0 H GLY A 8 7.333 -0.824 3.763 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.547 -1.794 3.399 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.517 -2.460 5.019 1.00 0.00 H new ATOM 105 N MET A 9 7.181 -3.351 2.862 1.00 0.00 N ATOM 106 CA MET A 9 6.489 -4.552 2.308 1.00 0.00 C ATOM 107 C MET A 9 7.168 -5.004 1.013 1.00 0.00 C ATOM 108 O MET A 9 7.135 -6.168 0.664 1.00 0.00 O ATOM 109 CB MET A 9 5.057 -4.091 2.029 1.00 0.00 C ATOM 110 CG MET A 9 4.157 -4.474 3.206 1.00 0.00 C ATOM 111 SD MET A 9 3.391 -6.082 2.884 1.00 0.00 S ATOM 112 CE MET A 9 1.765 -5.704 3.583 1.00 0.00 C ATOM 0 H MET A 9 6.772 -2.455 2.598 1.00 0.00 H new ATOM 0 HA MET A 9 6.519 -5.398 2.994 1.00 0.00 H new ATOM 0 HB2 MET A 9 5.035 -3.012 1.877 1.00 0.00 H new ATOM 0 HB3 MET A 9 4.688 -4.550 1.112 1.00 0.00 H new ATOM 0 HG2 MET A 9 4.741 -4.515 4.125 1.00 0.00 H new ATOM 0 HG3 MET A 9 3.388 -3.716 3.351 1.00 0.00 H new ATOM 0 HE1 MET A 9 1.117 -6.575 3.489 1.00 0.00 H new ATOM 0 HE2 MET A 9 1.873 -5.444 4.636 1.00 0.00 H new ATOM 0 HE3 MET A 9 1.324 -4.864 3.046 1.00 0.00 H new HETATM 122 N NH2 A 10 7.789 -4.123 0.278 1.00 0.00 N TER 125 NH2 A 10