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 -7.531 18.884 2.857 1.00 0.00 N ATOM 2 CA GLY A 1 -6.600 19.163 1.752 1.00 0.00 C ATOM 3 C GLY A 1 -5.360 18.214 1.600 1.00 0.00 C ATOM 4 O GLY A 1 -5.495 17.062 1.193 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.303 19.581 2.845 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.926 17.928 2.745 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.023 18.945 3.763 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.164 19.133 0.820 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.232 20.182 1.870 1.00 0.00 H new ATOM 5 N PRO A 2 -4.105 18.651 1.873 1.00 0.00 N ATOM 6 CA PRO A 2 -2.864 18.104 1.163 1.00 0.00 C ATOM 7 C PRO A 2 -1.726 17.169 1.840 1.00 0.00 C ATOM 8 O PRO A 2 -0.576 17.141 1.424 1.00 0.00 O ATOM 9 N THR A 3 -1.909 17.347 3.082 1.00 0.00 N ATOM 10 CA THR A 3 -2.258 16.526 4.271 1.00 0.00 C ATOM 11 C THR A 3 -3.138 15.221 4.192 1.00 0.00 C ATOM 12 O THR A 3 -3.116 14.453 5.116 1.00 0.00 O ATOM 0 H THR A 3 -1.798 18.306 3.411 1.00 0.00 H new ATOM 13 N ALA A 4 -4.276 15.392 3.524 1.00 0.00 N ATOM 14 CA ALA A 4 -5.486 14.554 3.359 1.00 0.00 C ATOM 15 C ALA A 4 -5.390 13.627 2.120 1.00 0.00 C ATOM 16 O ALA A 4 -5.773 12.470 1.999 1.00 0.00 O ATOM 0 H ALA A 4 -4.398 16.258 2.999 1.00 0.00 H new ATOM 17 N ARG A 5 -4.636 14.243 1.256 1.00 0.00 N ATOM 18 CA ARG A 5 -3.927 13.879 0.040 1.00 0.00 C ATOM 19 C ARG A 5 -2.511 13.530 -0.186 1.00 0.00 C ATOM 20 O ARG A 5 -2.164 12.815 -1.118 1.00 0.00 O ATOM 0 H ARG A 5 -4.466 15.234 1.426 1.00 0.00 H new ATOM 21 N ILE A 6 -1.732 14.325 0.610 1.00 0.00 N ATOM 22 CA ILE A 6 -0.554 13.908 1.391 1.00 0.00 C ATOM 23 C ILE A 6 -1.326 12.736 2.047 1.00 0.00 C ATOM 24 O ILE A 6 -0.667 11.769 2.237 1.00 0.00 O ATOM 0 H ILE A 6 -1.930 15.320 0.720 1.00 0.00 H new ATOM 25 N PHE A 7 -2.503 12.747 2.640 1.00 0.00 N ATOM 26 CA PHE A 7 -2.717 11.709 3.683 1.00 0.00 C ATOM 27 C PHE A 7 -2.363 10.220 3.530 1.00 0.00 C ATOM 28 O PHE A 7 -2.365 9.467 4.481 1.00 0.00 O ATOM 0 H PHE A 7 -3.274 13.389 2.458 1.00 0.00 H new ATOM 29 N ALA A 8 -2.926 10.127 2.354 1.00 0.00 N ATOM 30 CA ALA A 8 -3.458 9.441 1.244 1.00 0.00 C ATOM 31 C ALA A 8 -2.279 9.498 0.298 1.00 0.00 C ATOM 32 O ALA A 8 -2.302 8.866 -0.743 1.00 0.00 O ATOM 0 H ALA A 8 -3.081 11.081 2.028 1.00 0.00 H new ATOM 33 N SER A 9 -1.443 10.521 0.218 1.00 0.00 N ATOM 34 CA SER A 9 -0.027 10.130 -0.048 1.00 0.00 C ATOM 35 C SER A 9 0.953 9.529 0.855 1.00 0.00 C ATOM 36 O SER A 9 1.838 8.789 0.466 1.00 0.00 O ATOM 0 H SER A 9 -1.656 11.514 0.315 1.00 0.00 H new ATOM 37 N ILE A 10 0.625 9.559 2.085 1.00 0.00 N ATOM 38 CA ILE A 10 1.311 8.752 3.197 1.00 0.00 C ATOM 39 C ILE A 10 1.209 7.207 3.037 1.00 0.00 C ATOM 40 O ILE A 10 1.932 6.323 3.496 1.00 0.00 O ATOM 0 H ILE A 10 -0.140 10.139 2.430 1.00 0.00 H new ATOM 41 N LEU A 11 -0.021 7.149 2.698 1.00 0.00 N ATOM 42 CA LEU A 11 -1.081 6.255 3.012 1.00 0.00 C ATOM 43 C LEU A 11 -1.596 5.341 2.161 1.00 0.00 C ATOM 44 O LEU A 11 -2.075 4.255 2.504 1.00 0.00 O ATOM 0 H LEU A 11 -0.376 7.870 2.070 1.00 0.00 H new ATOM 45 N ALA A 12 -1.870 6.041 1.121 1.00 0.00 N ATOM 46 CA ALA A 12 -2.194 5.359 -0.040 1.00 0.00 C ATOM 47 C ALA A 12 -0.820 4.789 -0.752 1.00 0.00 C ATOM 48 O ALA A 12 -0.666 4.224 -1.822 1.00 0.00 O ATOM 0 H ALA A 12 -1.873 7.059 1.065 1.00 0.00 H new ATOM 49 N PRO A 13 0.334 5.328 -0.446 1.00 0.00 N ATOM 50 CA PRO A 13 1.534 4.481 -0.157 1.00 0.00 C ATOM 51 C PRO A 13 1.683 3.462 0.914 1.00 0.00 C ATOM 52 O PRO A 13 2.374 2.460 0.788 1.00 0.00 O ATOM 53 CB PRO A 13 2.406 5.613 0.121 1.00 0.00 C ATOM 54 CG PRO A 13 1.970 6.482 -0.973 1.00 0.00 C ATOM 55 CD PRO A 13 0.475 6.712 -0.691 1.00 0.00 C ATOM 0 HA PRO A 13 1.648 3.749 -0.957 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.235 6.050 1.105 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.464 5.358 0.065 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.524 7.421 -0.982 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.125 6.011 -1.944 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.259 7.357 0.161 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.101 7.094 -1.534 1.00 0.00 H new ATOM 56 N GLY A 14 0.923 3.873 1.849 1.00 0.00 N ATOM 57 CA GLY A 14 0.481 3.007 2.999 1.00 0.00 C ATOM 58 C GLY A 14 -0.533 1.856 2.774 1.00 0.00 C ATOM 59 O GLY A 14 -1.017 1.130 3.642 1.00 0.00 O ATOM 0 H GLY A 14 0.555 4.823 1.889 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.378 2.565 3.432 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.055 3.668 3.754 1.00 0.00 H new ATOM 60 N VAL A 15 -0.847 1.879 1.511 1.00 0.00 N ATOM 61 CA VAL A 15 -1.933 1.236 0.827 1.00 0.00 C ATOM 62 C VAL A 15 -1.348 0.097 0.025 1.00 0.00 C ATOM 63 O VAL A 15 -1.357 -1.082 0.246 1.00 0.00 O ATOM 0 H VAL A 15 -0.277 2.415 0.856 1.00 0.00 H new ATOM 64 N ALA A 16 -0.744 0.577 -0.969 1.00 0.00 N ATOM 65 CA ALA A 16 0.473 0.022 -1.515 1.00 0.00 C ATOM 66 C ALA A 16 1.445 -0.743 -0.589 1.00 0.00 C ATOM 67 O ALA A 16 2.118 -1.689 -0.986 1.00 0.00 O ATOM 0 H ALA A 16 -1.072 1.403 -1.469 1.00 0.00 H new ATOM 68 N ALA A 17 1.272 -0.369 0.683 1.00 0.00 N ATOM 69 CA ALA A 17 1.622 -1.142 1.886 1.00 0.00 C ATOM 70 C ALA A 17 0.700 -2.137 2.633 1.00 0.00 C ATOM 71 O ALA A 17 1.217 -3.153 3.087 1.00 0.00 O ATOM 0 H ALA A 17 0.860 0.534 0.917 1.00 0.00 H new ATOM 72 N ALA A 18 -0.596 -1.963 2.710 1.00 0.00 N ATOM 73 CA ALA A 18 -1.578 -3.088 2.710 1.00 0.00 C ATOM 74 C ALA A 18 -1.267 -4.246 1.687 1.00 0.00 C ATOM 75 O ALA A 18 -0.989 -5.406 2.014 1.00 0.00 O ATOM 0 H ALA A 18 -1.030 -1.043 2.776 1.00 0.00 H new ATOM 76 N GLN A 19 -1.298 -3.857 0.406 1.00 0.00 N ATOM 77 CA GLN A 19 -1.698 -4.730 -0.706 1.00 0.00 C ATOM 78 C GLN A 19 -0.559 -5.723 -1.022 1.00 0.00 C ATOM 79 O GLN A 19 -0.744 -6.935 -0.976 1.00 0.00 O ATOM 0 H GLN A 19 -1.043 -2.915 0.109 1.00 0.00 H new ATOM 80 N ALA A 20 0.610 -5.136 -1.300 1.00 0.00 N ATOM 81 CA ALA A 20 1.911 -5.761 -1.303 1.00 0.00 C ATOM 82 C ALA A 20 2.304 -6.635 -0.051 1.00 0.00 C ATOM 83 O ALA A 20 2.846 -7.744 -0.123 1.00 0.00 O ATOM 0 H ALA A 20 0.662 -4.147 -1.543 1.00 0.00 H new ATOM 84 N LEU A 21 2.040 -6.158 1.172 1.00 0.00 N ATOM 85 CA LEU A 21 2.427 -6.942 2.394 1.00 0.00 C ATOM 86 C LEU A 21 1.514 -8.152 2.807 1.00 0.00 C ATOM 87 O LEU A 21 1.796 -8.975 3.661 1.00 0.00 O ATOM 0 H LEU A 21 1.578 -5.268 1.359 1.00 0.00 H new ATOM 88 N ARG A 22 0.377 -8.172 2.209 1.00 0.00 N ATOM 89 CA ARG A 22 -0.744 -9.218 2.328 1.00 0.00 C ATOM 90 C ARG A 22 -0.979 -10.384 1.393 1.00 0.00 C ATOM 91 O ARG A 22 -1.673 -11.364 1.605 1.00 0.00 O ATOM 0 H ARG A 22 0.121 -7.429 1.558 1.00 0.00 H new ATOM 92 N GLU A 23 -0.488 -10.011 0.303 1.00 0.00 N ATOM 93 CA GLU A 23 0.010 -10.746 -0.821 1.00 0.00 C ATOM 94 C GLU A 23 0.769 -12.003 -0.622 1.00 0.00 C ATOM 95 O GLU A 23 0.372 -13.105 -0.966 1.00 0.00 O ATOM 0 H GLU A 23 -0.400 -9.011 0.123 1.00 0.00 H new ATOM 96 N ILE A 24 1.781 -11.591 -0.009 1.00 0.00 N ATOM 97 CA ILE A 24 2.585 -12.157 1.042 1.00 0.00 C ATOM 98 C ILE A 24 1.997 -12.921 2.185 1.00 0.00 C ATOM 99 O ILE A 24 2.538 -13.927 2.648 1.00 0.00 O ATOM 0 H ILE A 24 2.158 -10.677 -0.261 1.00 0.00 H new ATOM 100 N GLU A 25 0.922 -12.482 2.682 1.00 0.00 N ATOM 101 CA GLU A 25 0.125 -13.327 3.640 1.00 0.00 C ATOM 102 C GLU A 25 -1.021 -14.164 3.077 1.00 0.00 C ATOM 103 O GLU A 25 -1.870 -14.726 3.773 1.00 0.00 O ATOM 0 H GLU A 25 0.525 -11.563 2.484 1.00 0.00 H new ATOM 104 N ARG A 26 -1.055 -14.041 1.790 1.00 0.00 N ATOM 105 CA ARG A 26 -2.041 -14.793 0.937 1.00 0.00 C ATOM 106 C ARG A 26 -1.410 -16.112 0.371 1.00 0.00 C ATOM 107 O ARG A 26 -1.869 -17.222 0.641 1.00 0.00 O ATOM 0 H ARG A 26 -0.426 -13.435 1.264 1.00 0.00 H new ATOM 108 N LEU A 27 -0.333 -15.939 -0.405 1.00 0.00 N ATOM 109 CA LEU A 27 0.672 -16.983 -0.796 1.00 0.00 C ATOM 110 C LEU A 27 1.241 -17.824 0.364 1.00 0.00 C ATOM 111 O LEU A 27 1.352 -19.048 0.258 1.00 0.00 O ATOM 0 H LEU A 27 -0.111 -15.028 -0.807 1.00 0.00 H new ATOM 112 N ALA A 28 1.533 -17.138 1.474 1.00 0.00 N ATOM 113 CA ALA A 28 1.649 -17.863 2.788 1.00 0.00 C ATOM 114 C ALA A 28 0.252 -18.162 3.430 1.00 0.00 C ATOM 115 O ALA A 28 -0.043 -19.255 3.908 1.00 0.00 O ATOM 0 H ALA A 28 1.690 -16.131 1.515 1.00 0.00 H new HETATM 116 N NH2 A 29 -0.623 -17.203 3.361 1.00 0.00 N TER 117 NH2 A 29