USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 60 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 3 SER OG : rot -25:sc= 0.0446 USER MOD Single : A 7 MET CE :methyl -171:sc= 0 (180deg=-0.11) USER MOD ----------------------------------------------------------------- ATOM 33 N SER A 3 -4.488 -0.505 -0.661 1.00 0.00 N ATOM 34 CA SER A 3 -4.458 -1.506 -1.760 1.00 0.00 C ATOM 35 C SER A 3 -4.424 -0.872 -3.157 1.00 0.00 C ATOM 36 O SER A 3 -4.536 -1.580 -4.168 1.00 0.00 O ATOM 37 CB SER A 3 -5.631 -2.490 -1.648 1.00 0.00 C ATOM 38 OG SER A 3 -6.876 -1.813 -1.680 1.00 0.00 O ATOM 0 HA SER A 3 -3.523 -2.053 -1.639 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.585 -3.209 -2.466 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.546 -3.056 -0.720 1.00 0.00 H new ATOM 0 HG SER A 3 -6.756 -0.893 -1.366 1.00 0.00 H new ATOM 44 N ASP A 4 -4.232 0.458 -3.205 1.00 0.00 N ATOM 45 CA ASP A 4 -4.144 1.191 -4.474 1.00 0.00 C ATOM 46 C ASP A 4 -2.760 0.975 -5.094 1.00 0.00 C ATOM 47 O ASP A 4 -2.456 1.491 -6.178 1.00 0.00 O ATOM 48 CB ASP A 4 -4.437 2.691 -4.263 1.00 0.00 C ATOM 49 CG ASP A 4 -3.527 3.361 -3.240 1.00 0.00 C ATOM 50 OD1 ASP A 4 -3.558 2.962 -2.056 1.00 0.00 O ATOM 51 OD2 ASP A 4 -2.783 4.286 -3.627 1.00 0.00 O ATOM 0 H ASP A 4 -4.135 1.045 -2.377 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.898 0.808 -5.162 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.337 3.208 -5.217 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.473 2.807 -3.944 1.00 0.00 H new ATOM 56 N ASP A 5 -1.947 0.188 -4.372 1.00 0.00 N ATOM 57 CA ASP A 5 -0.585 -0.154 -4.785 1.00 0.00 C ATOM 58 C ASP A 5 -0.369 -1.665 -4.698 1.00 0.00 C ATOM 59 O ASP A 5 -0.275 -2.343 -5.728 1.00 0.00 O ATOM 60 CB ASP A 5 0.432 0.589 -3.904 1.00 0.00 C ATOM 61 CG ASP A 5 0.321 2.100 -4.019 1.00 0.00 C ATOM 62 OD1 ASP A 5 0.549 2.638 -5.126 1.00 0.00 O ATOM 63 OD2 ASP A 5 0.006 2.748 -2.999 1.00 0.00 O ATOM 0 H ASP A 5 -2.221 -0.229 -3.482 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.440 0.154 -5.821 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.286 0.297 -2.864 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.440 0.281 -4.183 1.00 0.00 H new ATOM 68 N ASP A 6 -0.306 -2.177 -3.454 1.00 0.00 N ATOM 69 CA ASP A 6 -0.117 -3.603 -3.175 1.00 0.00 C ATOM 70 C ASP A 6 -0.860 -3.999 -1.901 1.00 0.00 C ATOM 71 O ASP A 6 -1.540 -5.032 -1.860 1.00 0.00 O ATOM 72 CB ASP A 6 1.383 -3.946 -3.062 1.00 0.00 C ATOM 73 CG ASP A 6 2.134 -3.088 -2.049 1.00 0.00 C ATOM 74 OD1 ASP A 6 2.205 -1.853 -2.241 1.00 0.00 O ATOM 75 OD2 ASP A 6 2.652 -3.654 -1.062 1.00 0.00 O ATOM 0 H ASP A 6 -0.386 -1.605 -2.613 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.531 -4.173 -4.007 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.487 -4.995 -2.784 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.848 -3.828 -4.041 1.00 0.00 H new ATOM 80 N MET A 7 -0.715 -3.150 -0.876 1.00 0.00 N ATOM 81 CA MET A 7 -1.350 -3.349 0.432 1.00 0.00 C ATOM 82 C MET A 7 -1.977 -2.044 0.923 1.00 0.00 C ATOM 83 O MET A 7 -2.043 -1.067 0.171 1.00 0.00 O ATOM 84 CB MET A 7 -0.323 -3.847 1.461 1.00 0.00 C ATOM 85 CG MET A 7 0.317 -5.191 1.114 1.00 0.00 C ATOM 86 SD MET A 7 -0.857 -6.571 1.051 1.00 0.00 S ATOM 87 CE MET A 7 -1.347 -6.733 2.771 1.00 0.00 C ATOM 0 H MET A 7 -0.151 -2.302 -0.931 1.00 0.00 H new ATOM 0 HA MET A 7 -2.131 -4.101 0.320 1.00 0.00 H new ATOM 0 HB2 MET A 7 0.463 -3.099 1.563 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.811 -3.930 2.432 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.815 -5.106 0.148 1.00 0.00 H new ATOM 0 HG3 MET A 7 1.088 -5.416 1.851 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.938 -7.640 2.897 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.458 -6.789 3.399 1.00 0.00 H new ATOM 0 HE3 MET A 7 -1.943 -5.868 3.063 1.00 0.00 H new ATOM 97 N GLY A 8 -2.412 -2.031 2.198 1.00 0.00 N ATOM 98 CA GLY A 8 -3.012 -0.839 2.798 1.00 0.00 C ATOM 99 C GLY A 8 -1.983 0.236 3.114 1.00 0.00 C ATOM 100 O GLY A 8 -2.261 1.170 3.874 1.00 0.00 O ATOM 0 H GLY A 8 -2.356 -2.834 2.825 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.761 -0.432 2.118 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.532 -1.120 3.714 1.00 0.00 H new ATOM 104 N PHE A 9 -0.794 0.082 2.511 1.00 0.00 N ATOM 105 CA PHE A 9 0.325 0.998 2.674 1.00 0.00 C ATOM 106 C PHE A 9 0.275 2.085 1.599 1.00 0.00 C ATOM 107 O PHE A 9 -0.785 2.320 1.008 1.00 0.00 O ATOM 108 CB PHE A 9 1.633 0.192 2.575 1.00 0.00 C ATOM 109 CG PHE A 9 1.828 -0.872 3.642 1.00 0.00 C ATOM 110 CD1 PHE A 9 0.830 -1.792 3.950 1.00 0.00 C ATOM 111 CD2 PHE A 9 3.027 -0.952 4.326 1.00 0.00 C ATOM 112 CE1 PHE A 9 1.027 -2.758 4.917 1.00 0.00 C ATOM 113 CE2 PHE A 9 3.230 -1.916 5.297 1.00 0.00 C ATOM 114 CZ PHE A 9 2.229 -2.820 5.592 1.00 0.00 C ATOM 0 H PHE A 9 -0.589 -0.699 1.888 1.00 0.00 H new ATOM 0 HA PHE A 9 0.272 1.487 3.647 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.670 -0.288 1.597 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.472 0.887 2.622 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.113 -1.750 3.425 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.817 -0.251 4.099 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.242 -3.464 5.145 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.171 -1.962 5.824 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.386 -3.574 6.349 1.00 0.00 H new ATOM 124 N GLY A 10 1.417 2.734 1.345 1.00 0.00 N ATOM 125 CA GLY A 10 1.475 3.776 0.335 1.00 0.00 C ATOM 126 C GLY A 10 2.690 3.635 -0.556 1.00 0.00 C ATOM 127 O GLY A 10 3.757 4.157 -0.225 1.00 0.00 O ATOM 0 H GLY A 10 2.300 2.553 1.823 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.572 3.740 -0.275 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.493 4.751 0.821 1.00 0.00 H new ATOM 131 N LEU A 11 2.516 2.909 -1.692 1.00 0.00 N ATOM 132 CA LEU A 11 3.584 2.638 -2.691 1.00 0.00 C ATOM 133 C LEU A 11 4.566 1.584 -2.175 1.00 0.00 C ATOM 134 O LEU A 11 5.294 0.967 -2.960 1.00 0.00 O ATOM 135 CB LEU A 11 4.342 3.922 -3.073 1.00 0.00 C ATOM 136 CG LEU A 11 3.528 5.019 -3.782 1.00 0.00 C ATOM 137 CD1 LEU A 11 4.244 6.347 -3.629 1.00 0.00 C ATOM 138 CD2 LEU A 11 3.337 4.708 -5.269 1.00 0.00 C ATOM 0 H LEU A 11 1.620 2.491 -1.942 1.00 0.00 H new ATOM 0 HA LEU A 11 3.095 2.253 -3.586 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.769 4.348 -2.165 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.176 3.646 -3.718 1.00 0.00 H new ATOM 0 HG LEU A 11 2.541 5.064 -3.321 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.672 7.128 -4.129 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.340 6.589 -2.570 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.235 6.280 -4.077 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.758 5.505 -5.736 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.311 4.635 -5.754 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.806 3.762 -5.378 1.00 0.00 H new ATOM 149 N PHE A 12 4.558 1.391 -0.845 1.00 0.00 N ATOM 150 CA PHE A 12 5.420 0.414 -0.156 1.00 0.00 C ATOM 151 C PHE A 12 5.016 -1.026 -0.480 1.00 0.00 C ATOM 152 O PHE A 12 3.843 -1.395 -0.337 1.00 0.00 O ATOM 153 CB PHE A 12 5.346 0.640 1.367 1.00 0.00 C ATOM 154 CG PHE A 12 6.013 1.904 1.892 1.00 0.00 C ATOM 155 CD1 PHE A 12 5.964 3.118 1.206 1.00 0.00 C ATOM 156 CD2 PHE A 12 6.685 1.863 3.102 1.00 0.00 C ATOM 157 CE1 PHE A 12 6.573 4.247 1.718 1.00 0.00 C ATOM 158 CE2 PHE A 12 7.296 2.991 3.617 1.00 0.00 C ATOM 159 CZ PHE A 12 7.241 4.183 2.924 1.00 0.00 C ATOM 0 H PHE A 12 3.949 1.912 -0.213 1.00 0.00 H new ATOM 0 HA PHE A 12 6.441 0.564 -0.508 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.296 0.660 1.660 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.799 -0.218 1.863 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.443 3.176 0.262 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.733 0.935 3.652 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.526 5.179 1.175 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.816 2.939 4.562 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.720 5.064 3.325 1.00 0.00 H new