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+ -113:sc= 0.148 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.566 -7.396 4.760 1.00 0.00 N ATOM 2 CA GLY A 1 -11.399 -6.620 3.821 1.00 0.00 C ATOM 3 C GLY A 1 -10.526 -5.959 2.764 1.00 0.00 C ATOM 4 O GLY A 1 -9.319 -5.850 2.971 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.770 -8.410 4.648 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.561 -7.221 4.559 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.780 -7.105 5.735 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.127 -7.275 3.343 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.961 -5.861 4.365 1.00 0.00 H new ATOM 10 N LEU A 2 -11.131 -5.514 1.652 1.00 0.00 N ATOM 11 CA LEU A 2 -10.440 -5.052 0.439 1.00 0.00 C ATOM 12 C LEU A 2 -9.409 -3.941 0.672 1.00 0.00 C ATOM 13 O LEU A 2 -8.457 -3.830 -0.094 1.00 0.00 O ATOM 14 CB LEU A 2 -11.475 -4.632 -0.624 1.00 0.00 C ATOM 15 CG LEU A 2 -12.223 -3.312 -0.312 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.583 -2.100 -1.005 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.688 -3.409 -0.756 1.00 0.00 C ATOM 0 H LEU A 2 -12.146 -5.464 1.570 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.857 -5.901 0.082 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.969 -4.529 -1.584 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.207 -5.432 -0.734 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.159 -3.167 0.767 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.144 -1.200 -0.755 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.552 -1.991 -0.668 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.598 -2.248 -2.085 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.199 -2.473 -0.530 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.731 -3.596 -1.829 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.176 -4.227 -0.225 1.00 0.00 H new ATOM 29 N PHE A 3 -9.546 -3.167 1.752 1.00 0.00 N ATOM 30 CA PHE A 3 -8.615 -2.124 2.162 1.00 0.00 C ATOM 31 C PHE A 3 -7.201 -2.682 2.272 1.00 0.00 C ATOM 32 O PHE A 3 -6.238 -2.102 1.782 1.00 0.00 O ATOM 33 CB PHE A 3 -9.067 -1.660 3.545 1.00 0.00 C ATOM 34 CG PHE A 3 -8.524 -0.305 3.955 1.00 0.00 C ATOM 35 CD1 PHE A 3 -9.003 0.863 3.331 1.00 0.00 C ATOM 36 CD2 PHE A 3 -7.521 -0.209 4.939 1.00 0.00 C ATOM 37 CE1 PHE A 3 -8.479 2.119 3.685 1.00 0.00 C ATOM 38 CE2 PHE A 3 -7.002 1.048 5.297 1.00 0.00 C ATOM 39 CZ PHE A 3 -7.477 2.211 4.668 1.00 0.00 C ATOM 0 H PHE A 3 -10.340 -3.257 2.386 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.607 -1.312 1.435 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.156 -1.624 3.566 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.759 -2.401 4.283 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.775 0.794 2.579 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -7.150 -1.102 5.419 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.846 3.013 3.202 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.237 1.119 6.056 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.073 3.175 4.939 1.00 0.00 H new ATOM 49 N GLY A 4 -7.128 -3.860 2.885 1.00 0.00 N ATOM 50 CA GLY A 4 -5.908 -4.633 3.079 1.00 0.00 C ATOM 51 C GLY A 4 -5.238 -5.092 1.778 1.00 0.00 C ATOM 52 O GLY A 4 -4.090 -5.523 1.835 1.00 0.00 O ATOM 0 H GLY A 4 -7.951 -4.319 3.275 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.198 -4.032 3.647 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.140 -5.510 3.684 1.00 0.00 H new ATOM 56 N ALA A 5 -5.914 -5.005 0.623 1.00 0.00 N ATOM 57 CA ALA A 5 -5.301 -5.253 -0.682 1.00 0.00 C ATOM 58 C ALA A 5 -4.741 -3.974 -1.318 1.00 0.00 C ATOM 59 O ALA A 5 -3.958 -4.068 -2.261 1.00 0.00 O ATOM 60 CB ALA A 5 -6.329 -5.884 -1.628 1.00 0.00 C ATOM 0 H ALA A 5 -6.903 -4.760 0.572 1.00 0.00 H new ATOM 0 HA ALA A 5 -4.466 -5.935 -0.521 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -5.867 -6.066 -2.598 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.678 -6.828 -1.209 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.174 -5.207 -1.750 1.00 0.00 H new ATOM 66 N ILE A 6 -5.149 -2.794 -0.833 1.00 0.00 N ATOM 67 CA ILE A 6 -4.705 -1.494 -1.313 1.00 0.00 C ATOM 68 C ILE A 6 -3.946 -0.745 -0.220 1.00 0.00 C ATOM 69 O ILE A 6 -2.761 -1.007 -0.051 1.00 0.00 O ATOM 70 CB ILE A 6 -5.824 -0.688 -2.001 1.00 0.00 C ATOM 71 CG1 ILE A 6 -7.175 -0.908 -1.326 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.894 -1.099 -3.468 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.242 0.134 -1.677 1.00 0.00 C ATOM 0 H ILE A 6 -5.821 -2.724 -0.069 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.988 -1.655 -2.118 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.592 0.374 -1.918 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.547 -1.895 -1.600 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.030 -0.910 -0.246 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.683 -0.535 -3.967 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.939 -0.891 -3.950 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.111 -2.165 -3.537 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.168 -0.102 -1.152 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.897 1.123 -1.377 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.421 0.123 -2.752 1.00 0.00 H new ATOM 85 N ALA A 7 -4.618 0.185 0.472 1.00 0.00 N ATOM 86 CA ALA A 7 -4.163 1.193 1.425 1.00 0.00 C ATOM 87 C ALA A 7 -2.715 1.674 1.240 1.00 0.00 C ATOM 88 O ALA A 7 -2.515 2.743 0.662 1.00 0.00 O ATOM 89 CB ALA A 7 -4.464 0.718 2.850 1.00 0.00 C ATOM 0 H ALA A 7 -5.629 0.251 0.356 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.734 2.098 1.218 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.125 1.469 3.563 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.538 0.568 2.964 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.944 -0.221 3.038 1.00 0.00 H new ATOM 95 N GLY A 8 -1.718 0.873 1.640 1.00 0.00 N ATOM 96 CA GLY A 8 -0.307 1.059 1.309 1.00 0.00 C ATOM 97 C GLY A 8 -0.077 1.387 -0.173 1.00 0.00 C ATOM 98 O GLY A 8 0.825 2.157 -0.503 1.00 0.00 O ATOM 0 H GLY A 8 -1.882 0.052 2.222 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.101 1.863 1.921 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.243 0.153 1.565 1.00 0.00 H new ATOM 102 N PHE A 9 -0.923 0.863 -1.070 1.00 0.00 N ATOM 103 CA PHE A 9 -0.895 1.160 -2.497 1.00 0.00 C ATOM 104 C PHE A 9 -1.136 2.638 -2.828 1.00 0.00 C ATOM 105 O PHE A 9 -0.723 3.110 -3.884 1.00 0.00 O ATOM 106 CB PHE A 9 -1.946 0.318 -3.219 1.00 0.00 C ATOM 107 CG PHE A 9 -1.572 0.083 -4.665 1.00 0.00 C ATOM 108 CD1 PHE A 9 -0.565 -0.850 -4.975 1.00 0.00 C ATOM 109 CD2 PHE A 9 -2.154 0.854 -5.688 1.00 0.00 C ATOM 110 CE1 PHE A 9 -0.148 -1.021 -6.305 1.00 0.00 C ATOM 111 CE2 PHE A 9 -1.737 0.681 -7.019 1.00 0.00 C ATOM 112 CZ PHE A 9 -0.738 -0.259 -7.330 1.00 0.00 C ATOM 0 H PHE A 9 -1.660 0.207 -0.812 1.00 0.00 H new ATOM 0 HA PHE A 9 0.112 0.917 -2.836 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.058 -0.640 -2.711 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.912 0.820 -3.169 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.112 -1.436 -4.189 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.920 1.578 -5.451 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.625 -1.737 -6.541 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.185 1.271 -7.805 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.424 -0.396 -8.354 1.00 0.00 H new ATOM 122 N ILE A 10 -1.813 3.365 -1.940 1.00 0.00 N ATOM 123 CA ILE A 10 -2.125 4.776 -2.079 1.00 0.00 C ATOM 124 C ILE A 10 -1.196 5.582 -1.172 1.00 0.00 C ATOM 125 O ILE A 10 -0.731 6.646 -1.570 1.00 0.00 O ATOM 126 CB ILE A 10 -3.622 5.000 -1.762 1.00 0.00 C ATOM 127 CG1 ILE A 10 -4.546 4.222 -2.730 1.00 0.00 C ATOM 128 CG2 ILE A 10 -3.982 6.486 -1.862 1.00 0.00 C ATOM 129 CD1 ILE A 10 -5.087 2.942 -2.097 1.00 0.00 C ATOM 0 H ILE A 10 -2.171 2.966 -1.072 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.959 5.118 -3.100 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.776 4.635 -0.747 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.379 4.859 -3.028 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.995 3.973 -3.637 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.040 6.620 -1.635 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.383 7.054 -1.150 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.780 6.842 -2.872 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.731 2.427 -2.810 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.256 2.292 -1.823 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.661 3.192 -1.205 1.00 0.00 H new