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 -7.249 19.140 3.251 1.00 0.00 N ATOM 2 CA GLY A 1 -6.338 19.713 2.234 1.00 0.00 C ATOM 3 C GLY A 1 -5.021 18.975 1.851 1.00 0.00 C ATOM 4 O GLY A 1 -4.897 18.044 1.038 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.070 19.767 3.374 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.573 18.203 2.938 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.745 19.048 4.156 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.915 19.838 1.318 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.061 20.711 2.575 1.00 0.00 H new ATOM 5 N PRO A 2 -3.855 19.366 2.385 1.00 0.00 N ATOM 6 CA PRO A 2 -2.653 19.504 1.540 1.00 0.00 C ATOM 7 C PRO A 2 -1.566 18.513 1.587 1.00 0.00 C ATOM 8 O PRO A 2 -0.829 18.343 0.626 1.00 0.00 O ATOM 9 N THR A 3 -1.418 18.029 2.777 1.00 0.00 N ATOM 10 CA THR A 3 -1.648 16.654 3.184 1.00 0.00 C ATOM 11 C THR A 3 -2.965 16.267 3.796 1.00 0.00 C ATOM 12 O THR A 3 -2.987 15.323 4.509 1.00 0.00 O ATOM 0 H THR A 3 -1.112 18.613 3.555 1.00 0.00 H new ATOM 13 N ALA A 4 -4.059 16.487 3.206 1.00 0.00 N ATOM 14 CA ALA A 4 -4.874 15.301 2.685 1.00 0.00 C ATOM 15 C ALA A 4 -4.352 14.450 1.512 1.00 0.00 C ATOM 16 O ALA A 4 -4.977 13.495 1.060 1.00 0.00 O ATOM 0 H ALA A 4 -4.463 17.408 3.039 1.00 0.00 H new ATOM 17 N ARG A 5 -3.310 15.047 1.016 1.00 0.00 N ATOM 18 CA ARG A 5 -2.791 14.964 -0.370 1.00 0.00 C ATOM 19 C ARG A 5 -1.551 14.154 -0.663 1.00 0.00 C ATOM 20 O ARG A 5 -1.530 13.183 -1.399 1.00 0.00 O ATOM 0 H ARG A 5 -2.736 15.660 1.594 1.00 0.00 H new ATOM 21 N ILE A 6 -0.537 14.604 0.048 1.00 0.00 N ATOM 22 CA ILE A 6 0.293 13.802 0.887 1.00 0.00 C ATOM 23 C ILE A 6 -0.477 12.803 1.606 1.00 0.00 C ATOM 24 O ILE A 6 0.166 11.838 1.682 1.00 0.00 O ATOM 0 H ILE A 6 -0.267 15.588 0.048 1.00 0.00 H new ATOM 25 N PHE A 7 -1.616 12.947 2.141 1.00 0.00 N ATOM 26 CA PHE A 7 -2.200 11.885 3.063 1.00 0.00 C ATOM 27 C PHE A 7 -2.451 10.566 2.550 1.00 0.00 C ATOM 28 O PHE A 7 -2.129 9.583 3.053 1.00 0.00 O ATOM 0 H PHE A 7 -2.214 13.761 2.001 1.00 0.00 H new ATOM 29 N ALA A 8 -3.158 10.837 1.531 1.00 0.00 N ATOM 30 CA ALA A 8 -3.586 10.430 0.285 1.00 0.00 C ATOM 31 C ALA A 8 -2.306 9.825 -0.221 1.00 0.00 C ATOM 32 O ALA A 8 -2.380 8.685 -0.593 1.00 0.00 O ATOM 0 H ALA A 8 -3.629 11.735 1.642 1.00 0.00 H new ATOM 33 N SER A 9 -1.182 10.567 -0.205 1.00 0.00 N ATOM 34 CA SER A 9 0.141 9.878 -0.283 1.00 0.00 C ATOM 35 C SER A 9 0.905 9.316 0.880 1.00 0.00 C ATOM 36 O SER A 9 1.831 8.515 0.761 1.00 0.00 O ATOM 0 H SER A 9 -1.148 11.585 -0.143 1.00 0.00 H new ATOM 37 N ILE A 10 0.274 9.428 2.012 1.00 0.00 N ATOM 38 CA ILE A 10 0.705 8.846 3.266 1.00 0.00 C ATOM 39 C ILE A 10 0.257 7.327 3.228 1.00 0.00 C ATOM 40 O ILE A 10 0.837 6.384 3.775 1.00 0.00 O ATOM 0 H ILE A 10 -0.597 9.951 2.098 1.00 0.00 H new ATOM 41 N LEU A 11 -0.998 7.311 2.840 1.00 0.00 N ATOM 42 CA LEU A 11 -2.059 6.339 3.234 1.00 0.00 C ATOM 43 C LEU A 11 -2.676 5.419 2.316 1.00 0.00 C ATOM 44 O LEU A 11 -3.319 4.416 2.635 1.00 0.00 O ATOM 0 H LEU A 11 -1.356 8.016 2.195 1.00 0.00 H new ATOM 45 N ALA A 12 -2.520 5.956 1.183 1.00 0.00 N ATOM 46 CA ALA A 12 -2.627 5.212 0.033 1.00 0.00 C ATOM 47 C ALA A 12 -1.174 4.709 -0.465 1.00 0.00 C ATOM 48 O ALA A 12 -0.909 4.160 -1.533 1.00 0.00 O ATOM 0 H ALA A 12 -2.311 6.944 1.037 1.00 0.00 H new ATOM 49 N PRO A 13 -0.122 5.178 0.154 1.00 0.00 N ATOM 50 CA PRO A 13 0.972 4.304 0.644 1.00 0.00 C ATOM 51 C PRO A 13 0.899 3.482 1.867 1.00 0.00 C ATOM 52 O PRO A 13 1.645 2.532 2.012 1.00 0.00 O ATOM 53 CB PRO A 13 1.929 5.443 0.721 1.00 0.00 C ATOM 54 CG PRO A 13 1.557 6.212 -0.593 1.00 0.00 C ATOM 55 CD PRO A 13 0.131 6.508 -0.067 1.00 0.00 C ATOM 0 HA PRO A 13 1.133 3.417 0.031 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.781 6.050 1.614 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.968 5.113 0.729 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.161 7.099 -0.784 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.588 5.604 -1.497 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.102 7.126 0.830 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.529 6.976 -0.797 1.00 0.00 H new ATOM 56 N GLY A 14 -0.143 3.851 2.493 1.00 0.00 N ATOM 57 CA GLY A 14 -0.793 3.039 3.605 1.00 0.00 C ATOM 58 C GLY A 14 -1.853 1.947 3.298 1.00 0.00 C ATOM 59 O GLY A 14 -2.408 1.192 4.096 1.00 0.00 O ATOM 0 H GLY A 14 -0.626 4.727 2.295 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.013 2.553 4.155 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.259 3.751 4.286 1.00 0.00 H new ATOM 60 N VAL A 15 -1.836 1.807 2.006 1.00 0.00 N ATOM 61 CA VAL A 15 -2.632 1.018 1.158 1.00 0.00 C ATOM 62 C VAL A 15 -1.811 -0.035 0.472 1.00 0.00 C ATOM 63 O VAL A 15 -1.765 -1.209 0.673 1.00 0.00 O ATOM 0 H VAL A 15 -1.154 2.331 1.458 1.00 0.00 H new ATOM 64 N ALA A 16 -1.170 0.449 -0.481 1.00 0.00 N ATOM 65 CA ALA A 16 0.094 -0.052 -0.999 1.00 0.00 C ATOM 66 C ALA A 16 1.034 -0.789 -0.034 1.00 0.00 C ATOM 67 O ALA A 16 1.589 -1.854 -0.314 1.00 0.00 O ATOM 0 H ALA A 16 -1.501 1.269 -0.990 1.00 0.00 H new ATOM 68 N ALA A 17 0.850 -0.302 1.194 1.00 0.00 N ATOM 69 CA ALA A 17 1.006 -1.075 2.428 1.00 0.00 C ATOM 70 C ALA A 17 0.211 -2.348 2.738 1.00 0.00 C ATOM 71 O ALA A 17 0.771 -3.440 2.634 1.00 0.00 O ATOM 0 H ALA A 17 0.581 0.667 1.363 1.00 0.00 H new ATOM 72 N ALA A 18 -1.063 -2.175 3.017 1.00 0.00 N ATOM 73 CA ALA A 18 -2.087 -3.269 3.036 1.00 0.00 C ATOM 74 C ALA A 18 -1.860 -4.423 1.993 1.00 0.00 C ATOM 75 O ALA A 18 -1.529 -5.571 2.315 1.00 0.00 O ATOM 0 H ALA A 18 -1.453 -1.261 3.246 1.00 0.00 H new ATOM 76 N GLN A 19 -1.864 -4.022 0.718 1.00 0.00 N ATOM 77 CA GLN A 19 -2.060 -4.917 -0.428 1.00 0.00 C ATOM 78 C GLN A 19 -0.929 -5.963 -0.550 1.00 0.00 C ATOM 79 O GLN A 19 -1.154 -7.159 -0.698 1.00 0.00 O ATOM 0 H GLN A 19 -1.729 -3.048 0.448 1.00 0.00 H new ATOM 80 N ALA A 20 0.275 -5.440 -0.399 1.00 0.00 N ATOM 81 CA ALA A 20 1.528 -6.082 -0.569 1.00 0.00 C ATOM 82 C ALA A 20 2.061 -6.870 0.683 1.00 0.00 C ATOM 83 O ALA A 20 2.938 -7.724 0.544 1.00 0.00 O ATOM 0 H ALA A 20 0.389 -4.463 -0.129 1.00 0.00 H new ATOM 84 N LEU A 21 1.472 -6.709 1.893 1.00 0.00 N ATOM 85 CA LEU A 21 1.739 -7.683 3.014 1.00 0.00 C ATOM 86 C LEU A 21 0.804 -8.946 3.166 1.00 0.00 C ATOM 87 O LEU A 21 1.174 -9.946 3.789 1.00 0.00 O ATOM 0 H LEU A 21 0.832 -5.950 2.127 1.00 0.00 H new ATOM 88 N ARG A 22 -0.377 -8.859 2.622 1.00 0.00 N ATOM 89 CA ARG A 22 -1.447 -9.999 2.611 1.00 0.00 C ATOM 90 C ARG A 22 -1.650 -11.008 1.540 1.00 0.00 C ATOM 91 O ARG A 22 -1.937 -12.166 1.767 1.00 0.00 O ATOM 0 H ARG A 22 -0.696 -8.013 2.150 1.00 0.00 H new ATOM 92 N GLU A 23 -1.236 -10.403 0.496 1.00 0.00 N ATOM 93 CA GLU A 23 -0.237 -10.922 -0.315 1.00 0.00 C ATOM 94 C GLU A 23 0.660 -11.771 0.380 1.00 0.00 C ATOM 95 O GLU A 23 0.421 -12.968 0.366 1.00 0.00 O ATOM 0 H GLU A 23 -1.602 -9.504 0.182 1.00 0.00 H new ATOM 96 N ILE A 24 1.593 -11.241 1.034 1.00 0.00 N ATOM 97 CA ILE A 24 2.854 -12.021 0.874 1.00 0.00 C ATOM 98 C ILE A 24 2.984 -13.328 1.708 1.00 0.00 C ATOM 99 O ILE A 24 3.620 -14.303 1.320 1.00 0.00 O ATOM 0 H ILE A 24 1.587 -10.404 1.616 1.00 0.00 H new ATOM 100 N GLU A 25 2.047 -13.368 2.617 1.00 0.00 N ATOM 101 CA GLU A 25 1.461 -14.464 3.371 1.00 0.00 C ATOM 102 C GLU A 25 0.235 -15.288 2.987 1.00 0.00 C ATOM 103 O GLU A 25 -0.157 -16.215 3.703 1.00 0.00 O ATOM 0 H GLU A 25 1.602 -12.493 2.894 1.00 0.00 H new ATOM 104 N ARG A 26 -0.344 -14.948 1.899 1.00 0.00 N ATOM 105 CA ARG A 26 -1.566 -15.715 1.362 1.00 0.00 C ATOM 106 C ARG A 26 -1.256 -16.929 0.428 1.00 0.00 C ATOM 107 O ARG A 26 -1.588 -18.095 0.640 1.00 0.00 O ATOM 0 H ARG A 26 -0.049 -14.163 1.318 1.00 0.00 H new ATOM 108 N LEU A 27 -0.567 -16.511 -0.587 1.00 0.00 N ATOM 109 CA LEU A 27 0.212 -17.292 -1.593 1.00 0.00 C ATOM 110 C LEU A 27 1.513 -17.935 -1.058 1.00 0.00 C ATOM 111 O LEU A 27 1.636 -19.156 -1.192 1.00 0.00 O ATOM 0 H LEU A 27 -0.508 -15.512 -0.783 1.00 0.00 H new ATOM 112 N ALA A 28 2.441 -17.179 -0.399 1.00 0.00 N ATOM 113 CA ALA A 28 3.234 -17.888 0.675 1.00 0.00 C ATOM 114 C ALA A 28 2.451 -17.991 2.038 1.00 0.00 C ATOM 115 O ALA A 28 2.996 -18.158 3.129 1.00 0.00 O ATOM 0 H ALA A 28 2.651 -16.193 -0.557 1.00 0.00 H new HETATM 116 N NH2 A 29 1.141 -17.905 1.968 1.00 0.00 N TER 117 NH2 A 29