USER MOD reduce.3.24.130724 H: found=0, std=0, add=39, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 0 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.583 19.355 3.074 1.00 0.00 N ATOM 2 CA GLY A 1 -6.772 19.733 1.902 1.00 0.00 C ATOM 3 C GLY A 1 -5.515 18.851 1.565 1.00 0.00 C ATOM 4 O GLY A 1 -5.657 17.824 0.896 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.376 20.020 3.177 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.954 18.392 2.944 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.992 19.386 3.929 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.425 19.733 1.029 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.432 20.759 2.046 1.00 0.00 H new ATOM 5 N PRO A 2 -4.263 19.229 1.962 1.00 0.00 N ATOM 6 CA PRO A 2 -2.979 18.770 1.251 1.00 0.00 C ATOM 7 C PRO A 2 -1.676 18.084 1.842 1.00 0.00 C ATOM 8 O PRO A 2 -0.839 17.406 1.276 1.00 0.00 O ATOM 9 N THR A 3 -1.906 18.169 3.096 1.00 0.00 N ATOM 10 CA THR A 3 -2.033 17.097 4.028 1.00 0.00 C ATOM 11 C THR A 3 -2.721 15.883 3.380 1.00 0.00 C ATOM 12 O THR A 3 -2.309 14.927 3.893 1.00 0.00 O ATOM 0 H THR A 3 -2.023 19.076 3.548 1.00 0.00 H new ATOM 13 N ALA A 4 -3.978 16.088 2.943 1.00 0.00 N ATOM 14 CA ALA A 4 -5.230 15.226 3.052 1.00 0.00 C ATOM 15 C ALA A 4 -5.517 14.276 1.839 1.00 0.00 C ATOM 16 O ALA A 4 -6.036 13.166 1.818 1.00 0.00 O ATOM 0 H ALA A 4 -4.194 16.952 2.445 1.00 0.00 H new ATOM 17 N ARG A 5 -4.840 14.859 0.939 1.00 0.00 N ATOM 18 CA ARG A 5 -3.941 14.460 -0.109 1.00 0.00 C ATOM 19 C ARG A 5 -2.507 14.209 -0.381 1.00 0.00 C ATOM 20 O ARG A 5 -2.219 13.276 -1.121 1.00 0.00 O ATOM 0 H ARG A 5 -4.916 15.876 0.904 1.00 0.00 H new ATOM 21 N ILE A 6 -1.711 14.871 0.522 1.00 0.00 N ATOM 22 CA ILE A 6 -0.743 14.095 1.241 1.00 0.00 C ATOM 23 C ILE A 6 -1.432 12.890 1.711 1.00 0.00 C ATOM 24 O ILE A 6 -0.730 11.959 1.946 1.00 0.00 O ATOM 0 H ILE A 6 -1.741 15.868 0.733 1.00 0.00 H new ATOM 25 N PHE A 7 -2.645 13.075 2.219 1.00 0.00 N ATOM 26 CA PHE A 7 -2.885 12.408 3.427 1.00 0.00 C ATOM 27 C PHE A 7 -2.935 10.901 3.411 1.00 0.00 C ATOM 28 O PHE A 7 -2.055 10.126 3.328 1.00 0.00 O ATOM 0 H PHE A 7 -3.401 13.638 1.831 1.00 0.00 H new ATOM 29 N ALA A 8 -3.857 10.745 2.667 1.00 0.00 N ATOM 30 CA ALA A 8 -3.941 9.954 1.584 1.00 0.00 C ATOM 31 C ALA A 8 -3.063 9.521 0.548 1.00 0.00 C ATOM 32 O ALA A 8 -3.142 8.441 0.058 1.00 0.00 O ATOM 0 H ALA A 8 -4.730 11.251 2.818 1.00 0.00 H new ATOM 33 N SER A 9 -2.157 10.367 0.349 1.00 0.00 N ATOM 34 CA SER A 9 -0.793 9.866 0.077 1.00 0.00 C ATOM 35 C SER A 9 0.378 9.516 0.904 1.00 0.00 C ATOM 36 O SER A 9 1.309 8.830 0.492 1.00 0.00 O ATOM 0 H SER A 9 -2.272 11.380 0.357 1.00 0.00 H new ATOM 37 N ILE A 10 0.079 9.591 2.121 1.00 0.00 N ATOM 38 CA ILE A 10 0.928 8.924 3.170 1.00 0.00 C ATOM 39 C ILE A 10 0.973 7.395 3.214 1.00 0.00 C ATOM 40 O ILE A 10 1.855 6.654 3.648 1.00 0.00 O ATOM 0 H ILE A 10 -0.733 10.091 2.484 1.00 0.00 H new ATOM 41 N LEU A 11 -0.272 7.171 3.047 1.00 0.00 N ATOM 42 CA LEU A 11 -1.060 6.051 3.556 1.00 0.00 C ATOM 43 C LEU A 11 -1.732 5.061 2.818 1.00 0.00 C ATOM 44 O LEU A 11 -1.987 3.961 3.280 1.00 0.00 O ATOM 0 H LEU A 11 -0.847 7.813 2.502 1.00 0.00 H new ATOM 45 N ALA A 12 -2.009 5.659 1.763 1.00 0.00 N ATOM 46 CA ALA A 12 -2.126 4.985 0.525 1.00 0.00 C ATOM 47 C ALA A 12 -0.879 4.506 -0.313 1.00 0.00 C ATOM 48 O ALA A 12 -0.938 3.646 -1.191 1.00 0.00 O ATOM 0 H ALA A 12 -2.171 6.665 1.708 1.00 0.00 H new ATOM 49 N PRO A 13 0.246 5.143 -0.103 1.00 0.00 N ATOM 50 CA PRO A 13 1.506 4.428 0.208 1.00 0.00 C ATOM 51 C PRO A 13 1.855 3.492 1.344 1.00 0.00 C ATOM 52 O PRO A 13 2.687 2.596 1.268 1.00 0.00 O ATOM 53 CB PRO A 13 2.338 5.616 0.382 1.00 0.00 C ATOM 54 CG PRO A 13 1.822 6.406 -0.760 1.00 0.00 C ATOM 55 CD PRO A 13 0.315 6.480 -0.508 1.00 0.00 C ATOM 0 HA PRO A 13 1.564 3.649 -0.552 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.181 6.107 1.343 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.404 5.403 0.303 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.270 7.399 -0.793 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.044 5.924 -1.712 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.025 7.195 0.262 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.276 6.709 -1.395 1.00 0.00 H new ATOM 56 N GLY A 14 1.027 3.783 2.264 1.00 0.00 N ATOM 57 CA GLY A 14 0.692 2.822 3.390 1.00 0.00 C ATOM 58 C GLY A 14 -0.332 1.668 3.160 1.00 0.00 C ATOM 59 O GLY A 14 -0.746 0.891 4.020 1.00 0.00 O ATOM 0 H GLY A 14 0.531 4.673 2.315 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.627 2.364 3.713 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.324 3.418 4.225 1.00 0.00 H new ATOM 60 N VAL A 15 -0.684 1.666 1.907 1.00 0.00 N ATOM 61 CA VAL A 15 -1.669 0.877 1.195 1.00 0.00 C ATOM 62 C VAL A 15 -1.060 -0.060 0.196 1.00 0.00 C ATOM 63 O VAL A 15 -1.084 -1.267 0.216 1.00 0.00 O ATOM 0 H VAL A 15 -0.224 2.309 1.263 1.00 0.00 H new ATOM 64 N ALA A 16 -0.530 0.639 -0.772 1.00 0.00 N ATOM 65 CA ALA A 16 0.702 0.207 -1.450 1.00 0.00 C ATOM 66 C ALA A 16 1.706 -0.665 -0.701 1.00 0.00 C ATOM 67 O ALA A 16 2.238 -1.669 -1.177 1.00 0.00 O ATOM 0 H ALA A 16 -0.919 1.514 -1.122 1.00 0.00 H new ATOM 68 N ALA A 17 1.705 -0.293 0.570 1.00 0.00 N ATOM 69 CA ALA A 17 2.100 -1.166 1.646 1.00 0.00 C ATOM 70 C ALA A 17 1.406 -2.480 2.052 1.00 0.00 C ATOM 71 O ALA A 17 1.919 -3.560 1.765 1.00 0.00 O ATOM 0 H ALA A 17 1.425 0.638 0.879 1.00 0.00 H new ATOM 72 N ALA A 18 0.232 -2.357 2.608 1.00 0.00 N ATOM 73 CA ALA A 18 -0.772 -3.453 2.770 1.00 0.00 C ATOM 74 C ALA A 18 -0.930 -4.502 1.595 1.00 0.00 C ATOM 75 O ALA A 18 -0.682 -5.697 1.756 1.00 0.00 O ATOM 0 H ALA A 18 -0.095 -1.468 2.986 1.00 0.00 H new ATOM 76 N GLN A 19 -1.182 -3.941 0.407 1.00 0.00 N ATOM 77 CA GLN A 19 -1.288 -4.571 -0.943 1.00 0.00 C ATOM 78 C GLN A 19 -0.259 -5.701 -1.238 1.00 0.00 C ATOM 79 O GLN A 19 -0.523 -6.846 -1.588 1.00 0.00 O ATOM 0 H GLN A 19 -1.334 -2.934 0.345 1.00 0.00 H new ATOM 80 N ALA A 20 0.961 -5.249 -1.079 1.00 0.00 N ATOM 81 CA ALA A 20 2.201 -5.930 -1.277 1.00 0.00 C ATOM 82 C ALA A 20 2.618 -6.844 -0.075 1.00 0.00 C ATOM 83 O ALA A 20 3.342 -7.833 -0.253 1.00 0.00 O ATOM 0 H ALA A 20 1.117 -4.288 -0.774 1.00 0.00 H new ATOM 84 N LEU A 21 2.218 -6.589 1.191 1.00 0.00 N ATOM 85 CA LEU A 21 2.246 -7.703 2.232 1.00 0.00 C ATOM 86 C LEU A 21 1.133 -8.615 2.753 1.00 0.00 C ATOM 87 O LEU A 21 1.263 -9.503 3.604 1.00 0.00 O ATOM 0 H LEU A 21 1.886 -5.685 1.528 1.00 0.00 H new ATOM 88 N ARG A 22 0.133 -8.443 1.993 1.00 0.00 N ATOM 89 CA ARG A 22 -0.966 -9.512 1.875 1.00 0.00 C ATOM 90 C ARG A 22 -1.039 -10.558 0.844 1.00 0.00 C ATOM 91 O ARG A 22 -1.366 -11.711 1.037 1.00 0.00 O ATOM 0 H ARG A 22 -0.017 -7.612 1.420 1.00 0.00 H new ATOM 92 N GLU A 23 -0.461 -10.046 -0.131 1.00 0.00 N ATOM 93 CA GLU A 23 0.407 -10.754 -0.913 1.00 0.00 C ATOM 94 C GLU A 23 1.188 -11.825 -0.325 1.00 0.00 C ATOM 95 O GLU A 23 0.909 -12.981 -0.654 1.00 0.00 O ATOM 0 H GLU A 23 -0.587 -9.075 -0.419 1.00 0.00 H new ATOM 96 N ILE A 24 1.924 -11.499 0.676 1.00 0.00 N ATOM 97 CA ILE A 24 2.834 -12.566 1.119 1.00 0.00 C ATOM 98 C ILE A 24 2.361 -13.493 2.268 1.00 0.00 C ATOM 99 O ILE A 24 2.790 -14.625 2.514 1.00 0.00 O ATOM 0 H ILE A 24 1.944 -10.611 1.178 1.00 0.00 H new ATOM 100 N GLU A 25 1.255 -13.036 2.794 1.00 0.00 N ATOM 101 CA GLU A 25 0.205 -13.853 3.375 1.00 0.00 C ATOM 102 C GLU A 25 -0.774 -14.768 2.641 1.00 0.00 C ATOM 103 O GLU A 25 -1.663 -15.404 3.217 1.00 0.00 O ATOM 0 H GLU A 25 1.046 -12.039 2.834 1.00 0.00 H new ATOM 104 N ARG A 26 -0.788 -14.540 1.383 1.00 0.00 N ATOM 105 CA ARG A 26 -1.988 -15.058 0.553 1.00 0.00 C ATOM 106 C ARG A 26 -1.888 -16.442 -0.113 1.00 0.00 C ATOM 107 O ARG A 26 -2.652 -17.392 0.065 1.00 0.00 O ATOM 0 H ARG A 26 -0.068 -14.038 0.862 1.00 0.00 H new ATOM 108 N LEU A 27 -0.752 -16.468 -0.720 1.00 0.00 N ATOM 109 CA LEU A 27 0.149 -17.652 -0.719 1.00 0.00 C ATOM 110 C LEU A 27 0.400 -18.357 0.648 1.00 0.00 C ATOM 111 O LEU A 27 -0.074 -19.477 0.854 1.00 0.00 O ATOM 0 H LEU A 27 -0.385 -15.676 -1.248 1.00 0.00 H new ATOM 112 N ALA A 28 1.187 -17.720 1.532 1.00 0.00 N ATOM 113 CA ALA A 28 1.616 -18.374 2.804 1.00 0.00 C ATOM 114 C ALA A 28 0.477 -18.378 3.854 1.00 0.00 C ATOM 115 O ALA A 28 -0.043 -19.388 4.320 1.00 0.00 O ATOM 0 H ALA A 28 1.539 -16.771 1.404 1.00 0.00 H new HETATM 116 N NH2 A 29 0.072 -17.178 4.136 1.00 0.00 N TER 117 NH2 A 29