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 -6.845 19.257 3.632 1.00 0.00 N ATOM 2 CA GLY A 1 -6.775 19.424 2.157 1.00 0.00 C ATOM 3 C GLY A 1 -5.707 18.603 1.367 1.00 0.00 C ATOM 4 O GLY A 1 -5.954 17.477 0.928 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.598 19.863 4.015 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.051 18.263 3.859 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.934 19.527 4.056 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.754 19.176 1.748 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.602 20.480 1.950 1.00 0.00 H new ATOM 5 N PRO A 2 -4.475 19.134 1.121 1.00 0.00 N ATOM 6 CA PRO A 2 -3.390 18.490 0.332 1.00 0.00 C ATOM 7 C PRO A 2 -2.219 17.667 1.060 1.00 0.00 C ATOM 8 O PRO A 2 -1.179 17.281 0.573 1.00 0.00 O ATOM 9 N THR A 3 -2.371 17.838 2.301 1.00 0.00 N ATOM 10 CA THR A 3 -2.650 16.923 3.401 1.00 0.00 C ATOM 11 C THR A 3 -3.544 15.648 3.142 1.00 0.00 C ATOM 12 O THR A 3 -3.106 14.711 3.640 1.00 0.00 O ATOM 0 H THR A 3 -2.295 18.786 2.669 1.00 0.00 H new ATOM 13 N ALA A 4 -4.876 15.735 2.861 1.00 0.00 N ATOM 14 CA ALA A 4 -5.841 14.618 2.580 1.00 0.00 C ATOM 15 C ALA A 4 -5.510 13.689 1.380 1.00 0.00 C ATOM 16 O ALA A 4 -5.885 12.532 1.209 1.00 0.00 O ATOM 0 H ALA A 4 -5.339 16.643 2.821 1.00 0.00 H new ATOM 17 N ARG A 5 -4.713 14.403 0.649 1.00 0.00 N ATOM 18 CA ARG A 5 -3.931 14.201 -0.544 1.00 0.00 C ATOM 19 C ARG A 5 -2.490 13.824 -0.591 1.00 0.00 C ATOM 20 O ARG A 5 -2.082 12.935 -1.330 1.00 0.00 O ATOM 0 H ARG A 5 -4.565 15.366 0.950 1.00 0.00 H new ATOM 21 N ILE A 6 -1.808 14.539 0.344 1.00 0.00 N ATOM 22 CA ILE A 6 -0.827 13.901 1.159 1.00 0.00 C ATOM 23 C ILE A 6 -1.442 12.636 1.630 1.00 0.00 C ATOM 24 O ILE A 6 -0.700 11.703 1.653 1.00 0.00 O ATOM 0 H ILE A 6 -1.940 15.534 0.524 1.00 0.00 H new ATOM 25 N PHE A 7 -2.625 12.708 2.194 1.00 0.00 N ATOM 26 CA PHE A 7 -3.033 11.567 3.178 1.00 0.00 C ATOM 27 C PHE A 7 -2.737 10.279 2.684 1.00 0.00 C ATOM 28 O PHE A 7 -1.925 9.649 3.178 1.00 0.00 O ATOM 0 H PHE A 7 -3.313 13.447 2.050 1.00 0.00 H new ATOM 29 N ALA A 8 -3.503 10.239 1.678 1.00 0.00 N ATOM 30 CA ALA A 8 -3.946 9.702 0.495 1.00 0.00 C ATOM 31 C ALA A 8 -2.631 9.345 -0.139 1.00 0.00 C ATOM 32 O ALA A 8 -2.577 8.304 -0.757 1.00 0.00 O ATOM 0 H ALA A 8 -4.160 11.014 1.762 1.00 0.00 H new ATOM 33 N SER A 9 -1.621 10.235 -0.166 1.00 0.00 N ATOM 34 CA SER A 9 -0.197 9.728 -0.220 1.00 0.00 C ATOM 35 C SER A 9 0.825 9.404 0.860 1.00 0.00 C ATOM 36 O SER A 9 1.874 8.808 0.702 1.00 0.00 O ATOM 0 H SER A 9 -1.729 11.249 -0.153 1.00 0.00 H new ATOM 37 N ILE A 10 0.208 9.249 1.919 1.00 0.00 N ATOM 38 CA ILE A 10 0.790 8.972 3.238 1.00 0.00 C ATOM 39 C ILE A 10 0.306 7.410 3.407 1.00 0.00 C ATOM 40 O ILE A 10 0.967 6.518 3.942 1.00 0.00 O ATOM 0 H ILE A 10 -0.810 9.306 1.954 1.00 0.00 H new ATOM 41 N LEU A 11 -0.960 7.288 3.158 1.00 0.00 N ATOM 42 CA LEU A 11 -1.948 6.273 3.163 1.00 0.00 C ATOM 43 C LEU A 11 -1.965 5.161 2.378 1.00 0.00 C ATOM 44 O LEU A 11 -2.314 4.081 2.823 1.00 0.00 O ATOM 0 H LEU A 11 -1.431 8.146 2.870 1.00 0.00 H new ATOM 45 N ALA A 12 -1.838 5.647 1.236 1.00 0.00 N ATOM 46 CA ALA A 12 -1.864 4.837 0.110 1.00 0.00 C ATOM 47 C ALA A 12 -0.424 4.432 -0.382 1.00 0.00 C ATOM 48 O ALA A 12 -0.257 3.479 -1.133 1.00 0.00 O ATOM 0 H ALA A 12 -1.710 6.641 1.045 1.00 0.00 H new ATOM 49 N PRO A 13 0.606 5.133 0.098 1.00 0.00 N ATOM 50 CA PRO A 13 1.761 4.549 0.865 1.00 0.00 C ATOM 51 C PRO A 13 1.729 3.706 2.104 1.00 0.00 C ATOM 52 O PRO A 13 2.552 2.831 2.336 1.00 0.00 O ATOM 53 CB PRO A 13 2.375 5.893 1.081 1.00 0.00 C ATOM 54 CG PRO A 13 2.166 6.418 -0.324 1.00 0.00 C ATOM 55 CD PRO A 13 0.614 6.518 -0.168 1.00 0.00 C ATOM 0 HA PRO A 13 2.199 3.707 0.330 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.862 6.483 1.841 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.425 5.844 1.370 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.654 7.373 -0.517 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.489 5.731 -1.106 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.266 7.152 0.647 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.073 6.825 -1.063 1.00 0.00 H new ATOM 56 N GLY A 14 0.666 3.946 2.709 1.00 0.00 N ATOM 57 CA GLY A 14 0.141 3.024 3.816 1.00 0.00 C ATOM 58 C GLY A 14 -0.739 1.766 3.496 1.00 0.00 C ATOM 59 O GLY A 14 -1.159 0.941 4.304 1.00 0.00 O ATOM 0 H GLY A 14 0.075 4.755 2.520 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.011 2.668 4.369 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.437 3.648 4.498 1.00 0.00 H new ATOM 60 N VAL A 15 -0.882 1.737 2.206 1.00 0.00 N ATOM 61 CA VAL A 15 -1.510 0.787 1.294 1.00 0.00 C ATOM 62 C VAL A 15 -0.552 -0.070 0.547 1.00 0.00 C ATOM 63 O VAL A 15 -0.479 -1.276 0.627 1.00 0.00 O ATOM 0 H VAL A 15 -0.497 2.510 1.664 1.00 0.00 H new ATOM 64 N ALA A 16 0.113 0.628 -0.320 1.00 0.00 N ATOM 65 CA ALA A 16 1.427 0.231 -0.830 1.00 0.00 C ATOM 66 C ALA A 16 2.275 -0.692 0.027 1.00 0.00 C ATOM 67 O ALA A 16 2.693 -1.794 -0.334 1.00 0.00 O ATOM 0 H ALA A 16 -0.230 1.505 -0.711 1.00 0.00 H new ATOM 68 N ALA A 17 2.141 -0.263 1.270 1.00 0.00 N ATOM 69 CA ALA A 17 2.396 -1.080 2.440 1.00 0.00 C ATOM 70 C ALA A 17 1.614 -2.387 2.691 1.00 0.00 C ATOM 71 O ALA A 17 2.062 -3.488 2.363 1.00 0.00 O ATOM 0 H ALA A 17 1.845 0.686 1.497 1.00 0.00 H new ATOM 72 N ALA A 18 0.444 -2.192 3.230 1.00 0.00 N ATOM 73 CA ALA A 18 -0.619 -3.223 3.426 1.00 0.00 C ATOM 74 C ALA A 18 -0.777 -4.321 2.299 1.00 0.00 C ATOM 75 O ALA A 18 -0.500 -5.509 2.457 1.00 0.00 O ATOM 0 H ALA A 18 0.160 -1.274 3.573 1.00 0.00 H new ATOM 76 N GLN A 19 -1.067 -3.803 1.114 1.00 0.00 N ATOM 77 CA GLN A 19 -1.518 -4.490 -0.112 1.00 0.00 C ATOM 78 C GLN A 19 -0.513 -5.555 -0.590 1.00 0.00 C ATOM 79 O GLN A 19 -0.849 -6.727 -0.728 1.00 0.00 O ATOM 0 H GLN A 19 -0.989 -2.798 0.961 1.00 0.00 H new ATOM 80 N ALA A 20 0.716 -5.090 -0.827 1.00 0.00 N ATOM 81 CA ALA A 20 1.841 -5.811 -1.349 1.00 0.00 C ATOM 82 C ALA A 20 2.495 -6.856 -0.370 1.00 0.00 C ATOM 83 O ALA A 20 2.928 -7.961 -0.727 1.00 0.00 O ATOM 0 H ALA A 20 0.952 -4.116 -0.637 1.00 0.00 H new ATOM 84 N LEU A 21 2.540 -6.526 0.930 1.00 0.00 N ATOM 85 CA LEU A 21 3.012 -7.523 1.956 1.00 0.00 C ATOM 86 C LEU A 21 1.952 -8.524 2.539 1.00 0.00 C ATOM 87 O LEU A 21 2.238 -9.412 3.335 1.00 0.00 O ATOM 0 H LEU A 21 2.270 -5.617 1.306 1.00 0.00 H new ATOM 88 N ARG A 22 0.738 -8.396 2.095 1.00 0.00 N ATOM 89 CA ARG A 22 -0.473 -9.303 2.449 1.00 0.00 C ATOM 90 C ARG A 22 -1.080 -10.358 1.536 1.00 0.00 C ATOM 91 O ARG A 22 -1.787 -11.306 1.844 1.00 0.00 O ATOM 0 H ARG A 22 0.483 -7.650 1.448 1.00 0.00 H new ATOM 92 N GLU A 23 -0.801 -9.927 0.387 1.00 0.00 N ATOM 93 CA GLU A 23 -0.501 -10.619 -0.823 1.00 0.00 C ATOM 94 C GLU A 23 0.241 -11.868 -0.746 1.00 0.00 C ATOM 95 O GLU A 23 -0.299 -12.914 -0.493 1.00 0.00 O ATOM 0 H GLU A 23 -0.768 -8.920 0.229 1.00 0.00 H new ATOM 96 N ILE A 24 1.381 -11.553 -0.386 1.00 0.00 N ATOM 97 CA ILE A 24 2.292 -12.339 0.410 1.00 0.00 C ATOM 98 C ILE A 24 1.828 -13.254 1.503 1.00 0.00 C ATOM 99 O ILE A 24 2.292 -14.398 1.575 1.00 0.00 O ATOM 0 H ILE A 24 1.785 -10.653 -0.645 1.00 0.00 H new ATOM 100 N GLU A 25 0.889 -12.819 2.248 1.00 0.00 N ATOM 101 CA GLU A 25 0.181 -13.693 3.244 1.00 0.00 C ATOM 102 C GLU A 25 -1.130 -14.397 2.879 1.00 0.00 C ATOM 103 O GLU A 25 -1.826 -15.050 3.660 1.00 0.00 O ATOM 0 H GLU A 25 0.551 -11.857 2.225 1.00 0.00 H new ATOM 104 N ARG A 26 -1.405 -14.137 1.658 1.00 0.00 N ATOM 105 CA ARG A 26 -2.490 -14.832 0.866 1.00 0.00 C ATOM 106 C ARG A 26 -1.984 -16.131 0.065 1.00 0.00 C ATOM 107 O ARG A 26 -2.737 -17.056 -0.237 1.00 0.00 O ATOM 0 H ARG A 26 -0.904 -13.430 1.120 1.00 0.00 H new ATOM 108 N LEU A 27 -0.674 -16.134 -0.239 1.00 0.00 N ATOM 109 CA LEU A 27 0.160 -17.114 -1.024 1.00 0.00 C ATOM 110 C LEU A 27 0.872 -18.091 -0.068 1.00 0.00 C ATOM 111 O LEU A 27 0.620 -19.297 -0.041 1.00 0.00 O ATOM 0 H LEU A 27 -0.088 -15.367 0.090 1.00 0.00 H new ATOM 112 N ALA A 28 1.680 -17.452 0.806 1.00 0.00 N ATOM 113 CA ALA A 28 1.758 -17.948 2.216 1.00 0.00 C ATOM 114 C ALA A 28 0.510 -17.583 3.098 1.00 0.00 C ATOM 115 O ALA A 28 0.549 -17.516 4.326 1.00 0.00 O ATOM 0 H ALA A 28 2.259 -16.640 0.590 1.00 0.00 H new HETATM 116 N NH2 A 29 -0.622 -17.336 2.474 1.00 0.00 N TER 117 NH2 A 29