USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 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+ -126:sc= 0.1 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc=-0.00637 X(o=-0.0064,f=0) USER MOD Single : A 9 MET CE :methyl -121:sc= -0.012 (180deg=-0.032) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.316 1.945 -6.495 1.00 0.00 N ATOM 2 CA SER A 1 4.030 3.193 -5.731 1.00 0.00 C ATOM 3 C SER A 1 5.102 3.417 -4.661 1.00 0.00 C ATOM 4 O SER A 1 6.131 2.769 -4.656 1.00 0.00 O ATOM 5 CB SER A 1 2.666 2.957 -5.081 1.00 0.00 C ATOM 6 OG SER A 1 2.803 2.000 -4.040 1.00 0.00 O ATOM 0 H1 SER A 1 4.343 2.159 -7.512 1.00 0.00 H new ATOM 0 H2 SER A 1 5.235 1.559 -6.198 1.00 0.00 H new ATOM 0 H3 SER A 1 3.570 1.245 -6.308 1.00 0.00 H new ATOM 0 HA SER A 1 4.030 4.076 -6.370 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.273 3.892 -4.682 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.952 2.603 -5.825 1.00 0.00 H new ATOM 0 HG SER A 1 1.931 1.847 -3.619 1.00 0.00 H new ATOM 14 N VAL A 2 4.868 4.328 -3.755 1.00 0.00 N ATOM 15 CA VAL A 2 5.872 4.595 -2.683 1.00 0.00 C ATOM 16 C VAL A 2 5.366 4.055 -1.345 1.00 0.00 C ATOM 17 O VAL A 2 6.136 3.626 -0.508 1.00 0.00 O ATOM 18 CB VAL A 2 6.005 6.117 -2.632 1.00 0.00 C ATOM 19 CG1 VAL A 2 7.017 6.507 -1.551 1.00 0.00 C ATOM 20 CG2 VAL A 2 6.488 6.630 -3.991 1.00 0.00 C ATOM 0 H VAL A 2 4.024 4.900 -3.710 1.00 0.00 H new ATOM 0 HA VAL A 2 6.828 4.111 -2.882 1.00 0.00 H new ATOM 0 HB VAL A 2 5.037 6.559 -2.398 1.00 0.00 H new ATOM 0 HG11 VAL A 2 7.111 7.592 -1.515 1.00 0.00 H new ATOM 0 HG12 VAL A 2 6.675 6.140 -0.583 1.00 0.00 H new ATOM 0 HG13 VAL A 2 7.986 6.066 -1.784 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.584 7.715 -3.957 1.00 0.00 H new ATOM 0 HG22 VAL A 2 7.457 6.187 -4.224 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.768 6.353 -4.761 1.00 0.00 H new ATOM 30 N ALA A 3 4.076 4.068 -1.142 1.00 0.00 N ATOM 31 CA ALA A 3 3.517 3.548 0.141 1.00 0.00 C ATOM 32 C ALA A 3 3.872 2.067 0.313 1.00 0.00 C ATOM 33 O ALA A 3 3.745 1.512 1.388 1.00 0.00 O ATOM 34 CB ALA A 3 2.003 3.725 0.016 1.00 0.00 C ATOM 0 H ALA A 3 3.385 4.415 -1.807 1.00 0.00 H new ATOM 0 HA ALA A 3 3.918 4.073 1.008 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.518 3.364 0.923 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.770 4.781 -0.125 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.640 3.156 -0.840 1.00 0.00 H new ATOM 40 N GLY A 4 4.317 1.424 -0.736 1.00 0.00 N ATOM 41 CA GLY A 4 4.680 -0.018 -0.628 1.00 0.00 C ATOM 42 C GLY A 4 5.882 -0.173 0.302 1.00 0.00 C ATOM 43 O GLY A 4 5.991 -1.137 1.034 1.00 0.00 O ATOM 0 H GLY A 4 4.444 1.836 -1.661 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.834 -0.589 -0.245 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.915 -0.419 -1.614 1.00 0.00 H new ATOM 47 N ARG A 5 6.783 0.772 0.282 1.00 0.00 N ATOM 48 CA ARG A 5 7.979 0.680 1.168 1.00 0.00 C ATOM 49 C ARG A 5 7.765 1.501 2.443 1.00 0.00 C ATOM 50 O ARG A 5 8.603 1.514 3.325 1.00 0.00 O ATOM 51 CB ARG A 5 9.133 1.251 0.346 1.00 0.00 C ATOM 52 CG ARG A 5 10.432 1.148 1.149 1.00 0.00 C ATOM 53 CD ARG A 5 11.593 0.828 0.203 1.00 0.00 C ATOM 54 NE ARG A 5 11.686 2.006 -0.707 1.00 0.00 N ATOM 55 CZ ARG A 5 12.745 2.186 -1.459 1.00 0.00 C ATOM 56 NH1 ARG A 5 13.740 1.337 -1.428 1.00 0.00 N ATOM 57 NH2 ARG A 5 12.807 3.223 -2.249 1.00 0.00 N ATOM 0 H ARG A 5 6.743 1.603 -0.309 1.00 0.00 H new ATOM 0 HA ARG A 5 8.175 -0.345 1.484 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.229 0.706 -0.593 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.932 2.292 0.091 1.00 0.00 H new ATOM 0 HG2 ARG A 5 10.623 2.084 1.673 1.00 0.00 H new ATOM 0 HG3 ARG A 5 10.342 0.371 1.908 1.00 0.00 H new ATOM 0 HD2 ARG A 5 12.522 0.681 0.754 1.00 0.00 H new ATOM 0 HD3 ARG A 5 11.405 -0.089 -0.356 1.00 0.00 H new ATOM 0 HE ARG A 5 10.919 2.677 -0.745 1.00 0.00 H new ATOM 0 HH11 ARG A 5 13.697 0.524 -0.814 1.00 0.00 H new ATOM 0 HH12 ARG A 5 14.558 1.488 -2.018 1.00 0.00 H new ATOM 0 HH21 ARG A 5 12.034 3.888 -2.279 1.00 0.00 H new ATOM 0 HH22 ARG A 5 13.628 3.368 -2.836 1.00 0.00 H new ATOM 71 N ALA A 6 6.648 2.181 2.559 1.00 0.00 N ATOM 72 CA ALA A 6 6.390 2.988 3.791 1.00 0.00 C ATOM 73 C ALA A 6 6.595 2.106 5.025 1.00 0.00 C ATOM 74 O ALA A 6 7.051 2.554 6.059 1.00 0.00 O ATOM 75 CB ALA A 6 4.929 3.430 3.682 1.00 0.00 C ATOM 0 H ALA A 6 5.909 2.211 1.857 1.00 0.00 H new ATOM 0 HA ALA A 6 7.060 3.843 3.883 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.664 4.029 4.553 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.795 4.025 2.778 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.285 2.551 3.637 1.00 0.00 H new ATOM 81 N GLN A 7 6.277 0.847 4.904 1.00 0.00 N ATOM 82 CA GLN A 7 6.466 -0.095 6.041 1.00 0.00 C ATOM 83 C GLN A 7 7.581 -1.089 5.701 1.00 0.00 C ATOM 84 O GLN A 7 8.197 -1.669 6.573 1.00 0.00 O ATOM 85 CB GLN A 7 5.125 -0.815 6.188 1.00 0.00 C ATOM 86 CG GLN A 7 5.183 -1.765 7.387 1.00 0.00 C ATOM 87 CD GLN A 7 3.822 -1.792 8.084 1.00 0.00 C ATOM 88 OE1 GLN A 7 3.738 -1.642 9.287 1.00 0.00 O ATOM 89 NE2 GLN A 7 2.742 -1.978 7.375 1.00 0.00 N ATOM 0 H GLN A 7 5.891 0.428 4.058 1.00 0.00 H new ATOM 0 HA GLN A 7 6.752 0.410 6.964 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.324 -0.089 6.325 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.898 -1.373 5.279 1.00 0.00 H new ATOM 0 HG2 GLN A 7 5.454 -2.768 7.057 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.954 -1.440 8.085 1.00 0.00 H new ATOM 0 HE21 GLN A 7 2.810 -2.104 6.365 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.830 -1.997 7.831 1.00 0.00 H new ATOM 98 N GLY A 8 7.843 -1.284 4.433 1.00 0.00 N ATOM 99 CA GLY A 8 8.917 -2.233 4.024 1.00 0.00 C ATOM 100 C GLY A 8 8.303 -3.599 3.718 1.00 0.00 C ATOM 101 O GLY A 8 8.742 -4.615 4.221 1.00 0.00 O ATOM 0 H GLY A 8 7.357 -0.824 3.663 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.438 -1.852 3.146 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.657 -2.325 4.819 1.00 0.00 H new ATOM 105 N MET A 9 7.289 -3.630 2.895 1.00 0.00 N ATOM 106 CA MET A 9 6.643 -4.930 2.551 1.00 0.00 C ATOM 107 C MET A 9 6.263 -4.957 1.069 1.00 0.00 C ATOM 108 O MET A 9 6.708 -5.809 0.326 1.00 0.00 O ATOM 109 CB MET A 9 5.390 -4.992 3.427 1.00 0.00 C ATOM 110 CG MET A 9 5.729 -5.670 4.756 1.00 0.00 C ATOM 111 SD MET A 9 4.257 -6.504 5.401 1.00 0.00 S ATOM 112 CE MET A 9 3.370 -5.019 5.933 1.00 0.00 C ATOM 0 H MET A 9 6.880 -2.811 2.446 1.00 0.00 H new ATOM 0 HA MET A 9 7.305 -5.779 2.724 1.00 0.00 H new ATOM 0 HB2 MET A 9 5.009 -3.987 3.606 1.00 0.00 H new ATOM 0 HB3 MET A 9 4.602 -5.545 2.915 1.00 0.00 H new ATOM 0 HG2 MET A 9 6.535 -6.390 4.614 1.00 0.00 H new ATOM 0 HG3 MET A 9 6.085 -4.931 5.473 1.00 0.00 H new ATOM 0 HE1 MET A 9 3.171 -5.078 7.003 1.00 0.00 H new ATOM 0 HE2 MET A 9 3.978 -4.138 5.725 1.00 0.00 H new ATOM 0 HE3 MET A 9 2.427 -4.945 5.392 1.00 0.00 H new HETATM 122 N NH2 A 10 5.450 -4.049 0.602 1.00 0.00 N TER 125 NH2 A 10