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 -6.980 19.501 1.859 1.00 0.00 N ATOM 2 CA GLY A 1 -5.990 19.676 0.772 1.00 0.00 C ATOM 3 C GLY A 1 -4.776 18.701 0.690 1.00 0.00 C ATOM 4 O GLY A 1 -4.877 17.683 0.011 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.721 20.225 1.773 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.409 18.556 1.789 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.506 19.598 2.779 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.527 19.613 -0.175 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.594 20.689 0.848 1.00 0.00 H new ATOM 5 N PRO A 2 -3.596 18.971 1.322 1.00 0.00 N ATOM 6 CA PRO A 2 -2.243 18.493 0.847 1.00 0.00 C ATOM 7 C PRO A 2 -1.179 17.778 1.776 1.00 0.00 C ATOM 8 O PRO A 2 -0.196 17.163 1.428 1.00 0.00 O ATOM 9 N THR A 3 -1.565 17.994 2.987 1.00 0.00 N ATOM 10 CA THR A 3 -1.880 17.020 4.036 1.00 0.00 C ATOM 11 C THR A 3 -2.523 15.749 3.486 1.00 0.00 C ATOM 12 O THR A 3 -2.296 14.889 4.265 1.00 0.00 O ATOM 0 H THR A 3 -1.688 18.948 3.325 1.00 0.00 H new ATOM 13 N ALA A 4 -3.660 15.943 2.762 1.00 0.00 N ATOM 14 CA ALA A 4 -5.000 15.227 2.615 1.00 0.00 C ATOM 15 C ALA A 4 -5.132 14.232 1.423 1.00 0.00 C ATOM 16 O ALA A 4 -5.714 13.154 1.311 1.00 0.00 O ATOM 0 H ALA A 4 -3.676 16.756 2.146 1.00 0.00 H new ATOM 17 N ARG A 5 -4.312 14.764 0.625 1.00 0.00 N ATOM 18 CA ARG A 5 -3.349 14.244 -0.310 1.00 0.00 C ATOM 19 C ARG A 5 -1.847 14.044 -0.403 1.00 0.00 C ATOM 20 O ARG A 5 -1.362 13.151 -1.079 1.00 0.00 O ATOM 0 H ARG A 5 -4.279 15.783 0.591 1.00 0.00 H new ATOM 21 N ILE A 6 -1.223 14.818 0.521 1.00 0.00 N ATOM 22 CA ILE A 6 -0.340 14.151 1.455 1.00 0.00 C ATOM 23 C ILE A 6 -1.066 12.952 1.893 1.00 0.00 C ATOM 24 O ILE A 6 -0.434 11.968 2.079 1.00 0.00 O ATOM 0 H ILE A 6 -1.315 15.829 0.623 1.00 0.00 H new ATOM 25 N PHE A 7 -2.302 13.178 2.284 1.00 0.00 N ATOM 26 CA PHE A 7 -2.781 12.483 3.399 1.00 0.00 C ATOM 27 C PHE A 7 -2.854 11.110 3.236 1.00 0.00 C ATOM 28 O PHE A 7 -1.911 10.393 3.414 1.00 0.00 O ATOM 0 H PHE A 7 -2.957 13.824 1.844 1.00 0.00 H new ATOM 29 N ALA A 8 -3.664 10.893 2.284 1.00 0.00 N ATOM 30 CA ALA A 8 -3.617 9.676 1.598 1.00 0.00 C ATOM 31 C ALA A 8 -2.807 9.538 0.388 1.00 0.00 C ATOM 32 O ALA A 8 -2.723 8.431 -0.130 1.00 0.00 O ATOM 0 H ALA A 8 -4.374 11.550 1.960 1.00 0.00 H new ATOM 33 N SER A 9 -1.790 10.381 0.408 1.00 0.00 N ATOM 34 CA SER A 9 -0.456 9.778 0.339 1.00 0.00 C ATOM 35 C SER A 9 0.691 9.400 1.161 1.00 0.00 C ATOM 36 O SER A 9 1.478 8.497 0.853 1.00 0.00 O ATOM 0 H SER A 9 -1.839 11.398 0.466 1.00 0.00 H new ATOM 37 N ILE A 10 0.321 9.572 2.341 1.00 0.00 N ATOM 38 CA ILE A 10 1.095 8.989 3.473 1.00 0.00 C ATOM 39 C ILE A 10 1.063 7.423 3.559 1.00 0.00 C ATOM 40 O ILE A 10 1.931 6.628 3.918 1.00 0.00 O ATOM 0 H ILE A 10 -0.506 10.103 2.615 1.00 0.00 H new ATOM 41 N LEU A 11 -0.215 7.298 3.562 1.00 0.00 N ATOM 42 CA LEU A 11 -1.051 6.314 4.189 1.00 0.00 C ATOM 43 C LEU A 11 -1.966 5.419 3.629 1.00 0.00 C ATOM 44 O LEU A 11 -2.305 4.315 4.100 1.00 0.00 O ATOM 0 H LEU A 11 -0.786 7.975 3.056 1.00 0.00 H new ATOM 45 N ALA A 12 -2.330 5.998 2.551 1.00 0.00 N ATOM 46 CA ALA A 12 -2.881 5.165 1.611 1.00 0.00 C ATOM 47 C ALA A 12 -1.685 4.651 0.680 1.00 0.00 C ATOM 48 O ALA A 12 -1.493 3.484 0.631 1.00 0.00 O ATOM 0 H ALA A 12 -2.256 6.989 2.322 1.00 0.00 H new ATOM 49 N PRO A 13 -0.496 5.201 0.392 1.00 0.00 N ATOM 50 CA PRO A 13 0.820 4.442 0.599 1.00 0.00 C ATOM 51 C PRO A 13 1.204 3.524 1.739 1.00 0.00 C ATOM 52 O PRO A 13 1.892 2.520 1.604 1.00 0.00 O ATOM 53 CB PRO A 13 1.686 5.629 0.527 1.00 0.00 C ATOM 54 CG PRO A 13 0.990 6.302 -0.658 1.00 0.00 C ATOM 55 CD PRO A 13 -0.460 6.468 -0.158 1.00 0.00 C ATOM 0 HA PRO A 13 0.839 3.599 -0.092 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.665 6.231 1.435 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.730 5.387 0.330 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.445 7.262 -0.902 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.039 5.688 -1.557 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.593 7.272 0.566 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.189 6.630 -0.952 1.00 0.00 H new ATOM 56 N GLY A 14 0.359 3.760 2.654 1.00 0.00 N ATOM 57 CA GLY A 14 0.094 2.753 3.787 1.00 0.00 C ATOM 58 C GLY A 14 -0.939 1.573 3.650 1.00 0.00 C ATOM 59 O GLY A 14 -1.321 0.808 4.533 1.00 0.00 O ATOM 0 H GLY A 14 -0.197 4.613 2.710 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.055 2.299 4.031 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.213 3.336 4.656 1.00 0.00 H new ATOM 60 N VAL A 15 -1.280 1.568 2.401 1.00 0.00 N ATOM 61 CA VAL A 15 -2.331 0.916 1.661 1.00 0.00 C ATOM 62 C VAL A 15 -1.795 -0.057 0.661 1.00 0.00 C ATOM 63 O VAL A 15 -1.677 -1.252 0.712 1.00 0.00 O ATOM 0 H VAL A 15 -0.723 2.126 1.754 1.00 0.00 H new ATOM 64 N ALA A 16 -1.502 0.581 -0.371 1.00 0.00 N ATOM 65 CA ALA A 16 -0.416 0.190 -1.238 1.00 0.00 C ATOM 66 C ALA A 16 0.808 -0.555 -0.685 1.00 0.00 C ATOM 67 O ALA A 16 1.355 -1.485 -1.274 1.00 0.00 O ATOM 0 H ALA A 16 -2.000 1.417 -0.678 1.00 0.00 H new ATOM 68 N ALA A 17 0.945 -0.251 0.598 1.00 0.00 N ATOM 69 CA ALA A 17 1.397 -1.211 1.608 1.00 0.00 C ATOM 70 C ALA A 17 0.761 -2.452 2.241 1.00 0.00 C ATOM 71 O ALA A 17 1.269 -3.564 2.091 1.00 0.00 O ATOM 0 H ALA A 17 0.745 0.675 0.975 1.00 0.00 H new ATOM 72 N ALA A 18 -0.369 -2.227 2.850 1.00 0.00 N ATOM 73 CA ALA A 18 -1.387 -3.293 3.143 1.00 0.00 C ATOM 74 C ALA A 18 -1.536 -4.437 2.054 1.00 0.00 C ATOM 75 O ALA A 18 -1.299 -5.634 2.274 1.00 0.00 O ATOM 0 H ALA A 18 -0.647 -1.301 3.175 1.00 0.00 H new ATOM 76 N GLN A 19 -1.808 -3.966 0.831 1.00 0.00 N ATOM 77 CA GLN A 19 -2.236 -4.753 -0.317 1.00 0.00 C ATOM 78 C GLN A 19 -1.122 -5.674 -0.819 1.00 0.00 C ATOM 79 O GLN A 19 -1.255 -6.901 -0.833 1.00 0.00 O ATOM 0 H GLN A 19 -1.729 -2.973 0.611 1.00 0.00 H new ATOM 80 N ALA A 20 0.000 -5.012 -1.144 1.00 0.00 N ATOM 81 CA ALA A 20 1.288 -5.624 -1.298 1.00 0.00 C ATOM 82 C ALA A 20 1.726 -6.684 -0.204 1.00 0.00 C ATOM 83 O ALA A 20 2.387 -7.686 -0.497 1.00 0.00 O ATOM 0 H ALA A 20 0.014 -4.005 -1.308 1.00 0.00 H new ATOM 84 N LEU A 21 1.409 -6.456 1.084 1.00 0.00 N ATOM 85 CA LEU A 21 1.751 -7.422 2.197 1.00 0.00 C ATOM 86 C LEU A 21 0.817 -8.480 2.767 1.00 0.00 C ATOM 87 O LEU A 21 1.200 -9.321 3.592 1.00 0.00 O ATOM 0 H LEU A 21 0.918 -5.620 1.401 1.00 0.00 H new ATOM 88 N ARG A 22 -0.339 -8.496 2.177 1.00 0.00 N ATOM 89 CA ARG A 22 -1.127 -9.837 2.246 1.00 0.00 C ATOM 90 C ARG A 22 -1.208 -10.856 1.166 1.00 0.00 C ATOM 91 O ARG A 22 -1.835 -11.906 1.123 1.00 0.00 O ATOM 0 H ARG A 22 -0.780 -7.724 1.676 1.00 0.00 H new ATOM 92 N GLU A 23 -0.474 -10.424 0.301 1.00 0.00 N ATOM 93 CA GLU A 23 -0.291 -10.958 -0.968 1.00 0.00 C ATOM 94 C GLU A 23 0.720 -12.010 -1.170 1.00 0.00 C ATOM 95 O GLU A 23 0.398 -13.168 -1.142 1.00 0.00 O ATOM 0 H GLU A 23 0.094 -9.590 0.452 1.00 0.00 H new ATOM 96 N ILE A 24 1.785 -11.473 -0.739 1.00 0.00 N ATOM 97 CA ILE A 24 2.623 -12.017 0.312 1.00 0.00 C ATOM 98 C ILE A 24 2.341 -12.970 1.455 1.00 0.00 C ATOM 99 O ILE A 24 3.076 -13.955 1.651 1.00 0.00 O ATOM 0 H ILE A 24 2.140 -10.593 -1.112 1.00 0.00 H new ATOM 100 N GLU A 25 1.296 -12.784 2.170 1.00 0.00 N ATOM 101 CA GLU A 25 0.809 -13.892 3.062 1.00 0.00 C ATOM 102 C GLU A 25 0.013 -15.072 2.503 1.00 0.00 C ATOM 103 O GLU A 25 -0.572 -15.907 3.201 1.00 0.00 O ATOM 0 H GLU A 25 0.744 -11.926 2.192 1.00 0.00 H new ATOM 104 N ARG A 26 -0.286 -14.830 1.283 1.00 0.00 N ATOM 105 CA ARG A 26 -1.498 -15.580 0.677 1.00 0.00 C ATOM 106 C ARG A 26 -1.254 -16.895 -0.097 1.00 0.00 C ATOM 107 O ARG A 26 -1.776 -17.985 0.142 1.00 0.00 O ATOM 0 H ARG A 26 0.202 -14.184 0.663 1.00 0.00 H new ATOM 108 N LEU A 27 -0.264 -16.675 -0.889 1.00 0.00 N ATOM 109 CA LEU A 27 0.866 -17.631 -1.073 1.00 0.00 C ATOM 110 C LEU A 27 1.497 -18.238 0.216 1.00 0.00 C ATOM 111 O LEU A 27 1.323 -19.428 0.486 1.00 0.00 O ATOM 0 H LEU A 27 -0.178 -15.828 -1.451 1.00 0.00 H new ATOM 112 N ALA A 28 2.278 -17.425 0.944 1.00 0.00 N ATOM 113 CA ALA A 28 3.125 -17.947 2.056 1.00 0.00 C ATOM 114 C ALA A 28 2.292 -18.224 3.331 1.00 0.00 C ATOM 115 O ALA A 28 2.150 -19.329 3.849 1.00 0.00 O ATOM 0 H ALA A 28 2.349 -16.418 0.796 1.00 0.00 H new HETATM 116 N NH2 A 29 1.688 -17.160 3.760 1.00 0.00 N TER 117 NH2 A 29