USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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+ 128:sc= 0.111 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.772 -8.077 4.972 1.00 0.00 N ATOM 2 CA GLY A 1 -9.810 -7.551 4.065 1.00 0.00 C ATOM 3 C GLY A 1 -9.165 -6.758 2.937 1.00 0.00 C ATOM 4 O GLY A 1 -8.039 -6.296 3.106 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.001 -7.814 5.952 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.734 -9.113 4.892 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.848 -7.675 4.713 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.395 -8.373 3.654 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.500 -6.915 4.619 1.00 0.00 H new ATOM 10 N LEU A 2 -9.873 -6.596 1.808 1.00 0.00 N ATOM 11 CA LEU A 2 -9.338 -6.048 0.553 1.00 0.00 C ATOM 12 C LEU A 2 -8.698 -4.661 0.685 1.00 0.00 C ATOM 13 O LEU A 2 -7.812 -4.331 -0.096 1.00 0.00 O ATOM 14 CB LEU A 2 -10.435 -6.055 -0.531 1.00 0.00 C ATOM 15 CG LEU A 2 -11.558 -5.009 -0.324 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.310 -3.718 -1.118 1.00 0.00 C ATOM 17 CD2 LEU A 2 -12.913 -5.589 -0.749 1.00 0.00 C ATOM 0 H LEU A 2 -10.859 -6.849 1.742 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.519 -6.704 0.258 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.969 -5.880 -1.501 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.884 -7.047 -0.567 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.562 -4.765 0.738 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.126 -3.018 -0.938 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.370 -3.269 -0.798 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.258 -3.949 -2.182 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.692 -4.842 -0.598 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.876 -5.866 -1.803 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.135 -6.472 -0.149 1.00 0.00 H new ATOM 29 N PHE A 3 -9.078 -3.880 1.701 1.00 0.00 N ATOM 30 CA PHE A 3 -8.504 -2.574 2.008 1.00 0.00 C ATOM 31 C PHE A 3 -6.990 -2.684 2.137 1.00 0.00 C ATOM 32 O PHE A 3 -6.232 -1.939 1.524 1.00 0.00 O ATOM 33 CB PHE A 3 -9.082 -2.141 3.355 1.00 0.00 C ATOM 34 CG PHE A 3 -8.890 -0.672 3.677 1.00 0.00 C ATOM 35 CD1 PHE A 3 -9.743 0.294 3.110 1.00 0.00 C ATOM 36 CD2 PHE A 3 -7.844 -0.266 4.530 1.00 0.00 C ATOM 37 CE1 PHE A 3 -9.553 1.657 3.396 1.00 0.00 C ATOM 38 CE2 PHE A 3 -7.658 1.098 4.817 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.511 2.060 4.249 1.00 0.00 C ATOM 0 H PHE A 3 -9.817 -4.151 2.350 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.736 -1.859 1.218 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.148 -2.367 3.368 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.620 -2.736 4.143 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -10.545 -0.013 2.454 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -7.185 -1.003 4.964 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -10.209 2.396 2.960 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.859 1.407 5.475 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.366 3.108 4.468 1.00 0.00 H new ATOM 49 N GLY A 4 -6.584 -3.690 2.907 1.00 0.00 N ATOM 50 CA GLY A 4 -5.195 -4.040 3.173 1.00 0.00 C ATOM 51 C GLY A 4 -4.426 -4.543 1.947 1.00 0.00 C ATOM 52 O GLY A 4 -3.208 -4.668 2.036 1.00 0.00 O ATOM 0 H GLY A 4 -7.242 -4.308 3.381 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.683 -3.166 3.575 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.168 -4.809 3.945 1.00 0.00 H new ATOM 56 N ALA A 5 -5.095 -4.829 0.819 1.00 0.00 N ATOM 57 CA ALA A 5 -4.423 -5.119 -0.447 1.00 0.00 C ATOM 58 C ALA A 5 -4.172 -3.844 -1.265 1.00 0.00 C ATOM 59 O ALA A 5 -3.339 -3.867 -2.169 1.00 0.00 O ATOM 60 CB ALA A 5 -5.252 -6.118 -1.263 1.00 0.00 C ATOM 0 H ALA A 5 -6.113 -4.864 0.764 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.452 -5.557 -0.216 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.745 -6.329 -2.204 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.367 -7.043 -0.698 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.235 -5.694 -1.468 1.00 0.00 H new ATOM 66 N ILE A 6 -4.887 -2.749 -0.969 1.00 0.00 N ATOM 67 CA ILE A 6 -4.721 -1.439 -1.582 1.00 0.00 C ATOM 68 C ILE A 6 -4.271 -0.412 -0.547 1.00 0.00 C ATOM 69 O ILE A 6 -3.103 -0.446 -0.176 1.00 0.00 O ATOM 70 CB ILE A 6 -5.928 -1.035 -2.452 1.00 0.00 C ATOM 71 CG1 ILE A 6 -7.241 -1.529 -1.849 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.709 -1.609 -3.848 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.495 -0.852 -2.410 1.00 0.00 C ATOM 0 H ILE A 6 -5.626 -2.761 -0.266 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.907 -1.487 -2.305 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.003 0.051 -2.502 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.320 -2.604 -2.014 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.212 -1.373 -0.771 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.549 -1.339 -4.488 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.788 -1.204 -4.268 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.633 -2.695 -3.787 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.379 -1.265 -1.925 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.445 0.220 -2.221 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.555 -1.029 -3.484 1.00 0.00 H new ATOM 85 N ALA A 7 -5.172 0.484 -0.122 1.00 0.00 N ATOM 86 CA ALA A 7 -5.004 1.688 0.691 1.00 0.00 C ATOM 87 C ALA A 7 -3.613 2.334 0.608 1.00 0.00 C ATOM 88 O ALA A 7 -3.443 3.276 -0.167 1.00 0.00 O ATOM 89 CB ALA A 7 -5.461 1.399 2.126 1.00 0.00 C ATOM 0 H ALA A 7 -6.153 0.363 -0.373 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.647 2.459 0.266 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.337 2.295 2.735 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.511 1.106 2.121 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.860 0.591 2.543 1.00 0.00 H new ATOM 95 N GLY A 8 -2.613 1.801 1.323 1.00 0.00 N ATOM 96 CA GLY A 8 -1.204 2.163 1.201 1.00 0.00 C ATOM 97 C GLY A 8 -0.701 2.223 -0.248 1.00 0.00 C ATOM 98 O GLY A 8 0.186 3.020 -0.547 1.00 0.00 O ATOM 0 H GLY A 8 -2.774 1.080 2.026 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.046 3.134 1.671 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.604 1.440 1.754 1.00 0.00 H new ATOM 102 N PHE A 9 -1.283 1.437 -1.164 1.00 0.00 N ATOM 103 CA PHE A 9 -0.985 1.476 -2.592 1.00 0.00 C ATOM 104 C PHE A 9 -1.345 2.813 -3.256 1.00 0.00 C ATOM 105 O PHE A 9 -0.806 3.152 -4.305 1.00 0.00 O ATOM 106 CB PHE A 9 -1.765 0.355 -3.282 1.00 0.00 C ATOM 107 CG PHE A 9 -1.293 0.103 -4.696 1.00 0.00 C ATOM 108 CD1 PHE A 9 -0.041 -0.501 -4.912 1.00 0.00 C ATOM 109 CD2 PHE A 9 -2.063 0.539 -5.791 1.00 0.00 C ATOM 110 CE1 PHE A 9 0.437 -0.680 -6.220 1.00 0.00 C ATOM 111 CE2 PHE A 9 -1.585 0.358 -7.099 1.00 0.00 C ATOM 112 CZ PHE A 9 -0.338 -0.256 -7.315 1.00 0.00 C ATOM 0 H PHE A 9 -1.989 0.742 -0.921 1.00 0.00 H new ATOM 0 HA PHE A 9 0.092 1.350 -2.700 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.666 -0.562 -2.701 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.825 0.610 -3.297 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.553 -0.827 -4.071 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.020 1.012 -5.625 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.399 -1.143 -6.385 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.175 0.691 -7.940 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.025 -0.402 -8.322 1.00 0.00 H new ATOM 122 N ILE A 10 -2.268 3.564 -2.658 1.00 0.00 N ATOM 123 CA ILE A 10 -2.781 4.830 -3.158 1.00 0.00 C ATOM 124 C ILE A 10 -2.260 5.959 -2.267 1.00 0.00 C ATOM 125 O ILE A 10 -1.916 7.025 -2.772 1.00 0.00 O ATOM 126 CB ILE A 10 -4.324 4.756 -3.215 1.00 0.00 C ATOM 127 CG1 ILE A 10 -4.799 3.646 -4.184 1.00 0.00 C ATOM 128 CG2 ILE A 10 -4.928 6.084 -3.683 1.00 0.00 C ATOM 129 CD1 ILE A 10 -5.265 2.404 -3.427 1.00 0.00 C ATOM 0 H ILE A 10 -2.695 3.291 -1.773 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.434 5.035 -4.171 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.660 4.532 -2.203 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.614 4.024 -4.801 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.986 3.378 -4.859 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.014 5.999 -3.712 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.644 6.877 -2.991 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.556 6.322 -4.679 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.591 1.645 -4.138 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.442 2.011 -2.830 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.095 2.668 -2.771 1.00 0.00 H new