USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 59 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 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 43 N ASP A 4 -6.905 -1.387 -0.721 1.00 0.00 N ATOM 44 CA ASP A 4 -7.576 -2.431 0.045 1.00 0.00 C ATOM 45 C ASP A 4 -6.655 -3.631 0.252 1.00 0.00 C ATOM 46 O ASP A 4 -6.762 -4.343 1.250 1.00 0.00 O ATOM 47 CB ASP A 4 -8.856 -2.871 -0.668 1.00 0.00 C ATOM 48 CG ASP A 4 -9.605 -3.946 0.095 1.00 0.00 C ATOM 49 OD1 ASP A 4 -10.003 -3.687 1.251 1.00 0.00 O ATOM 50 OD2 ASP A 4 -9.795 -5.048 -0.463 1.00 0.00 O ATOM 0 HA ASP A 4 -7.835 -2.023 1.022 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.507 -2.007 -0.806 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.605 -3.243 -1.661 1.00 0.00 H new ATOM 55 N ASP A 5 -5.750 -3.847 -0.698 1.00 0.00 N ATOM 56 CA ASP A 5 -4.809 -4.958 -0.621 1.00 0.00 C ATOM 57 C ASP A 5 -3.951 -4.852 0.637 1.00 0.00 C ATOM 58 O ASP A 5 -3.460 -3.776 0.977 1.00 0.00 O ATOM 59 CB ASP A 5 -3.916 -4.980 -1.865 1.00 0.00 C ATOM 60 CG ASP A 5 -2.936 -6.139 -1.861 1.00 0.00 C ATOM 61 OD1 ASP A 5 -2.956 -6.935 -0.899 1.00 0.00 O ATOM 62 OD2 ASP A 5 -2.148 -6.251 -2.824 1.00 0.00 O ATOM 0 H ASP A 5 -5.649 -3.266 -1.531 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.377 -5.887 -0.574 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.542 -5.041 -2.755 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.364 -4.042 -1.928 1.00 0.00 H new ATOM 67 N ASP A 6 -3.777 -5.975 1.327 1.00 0.00 N ATOM 68 CA ASP A 6 -2.986 -6.012 2.542 1.00 0.00 C ATOM 69 C ASP A 6 -1.527 -5.663 2.258 1.00 0.00 C ATOM 70 O ASP A 6 -0.681 -6.547 2.124 1.00 0.00 O ATOM 71 CB ASP A 6 -3.080 -7.401 3.169 1.00 0.00 C ATOM 72 CG ASP A 6 -4.502 -7.777 3.533 1.00 0.00 C ATOM 73 OD1 ASP A 6 -5.115 -7.057 4.350 1.00 0.00 O ATOM 74 OD2 ASP A 6 -5.003 -8.789 3.002 1.00 0.00 O ATOM 0 H ASP A 6 -4.178 -6.874 1.059 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.381 -5.270 3.236 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.679 -8.138 2.473 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.458 -7.435 4.063 1.00 0.00 H new ATOM 79 N MET A 7 -1.241 -4.367 2.169 1.00 0.00 N ATOM 80 CA MET A 7 0.115 -3.901 1.903 1.00 0.00 C ATOM 81 C MET A 7 0.410 -2.618 2.673 1.00 0.00 C ATOM 82 O MET A 7 -0.447 -1.743 2.794 1.00 0.00 O ATOM 83 CB MET A 7 0.313 -3.668 0.403 1.00 0.00 C ATOM 84 CG MET A 7 -0.641 -2.642 -0.187 1.00 0.00 C ATOM 85 SD MET A 7 -0.373 -2.377 -1.949 1.00 0.00 S ATOM 86 CE MET A 7 -1.627 -1.149 -2.303 1.00 0.00 C ATOM 0 H MET A 7 -1.930 -3.622 2.277 1.00 0.00 H new ATOM 0 HA MET A 7 0.809 -4.672 2.238 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.338 -3.341 0.227 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.185 -4.614 -0.123 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.668 -2.971 -0.025 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.522 -1.696 0.341 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.587 -0.882 -3.359 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.611 -1.556 -2.069 1.00 0.00 H new ATOM 0 HE3 MET A 7 -1.448 -0.261 -1.697 1.00 0.00 H new ATOM 96 N GLY A 8 1.629 -2.513 3.193 1.00 0.00 N ATOM 97 CA GLY A 8 2.017 -1.334 3.945 1.00 0.00 C ATOM 98 C GLY A 8 3.484 -1.346 4.325 1.00 0.00 C ATOM 99 O GLY A 8 3.840 -1.734 5.439 1.00 0.00 O ATOM 0 H GLY A 8 2.355 -3.224 3.107 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.805 -0.443 3.353 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.411 -1.268 4.849 1.00 0.00 H new ATOM 103 N PHE A 9 4.338 -0.923 3.399 1.00 0.00 N ATOM 104 CA PHE A 9 5.769 -0.888 3.634 1.00 0.00 C ATOM 105 C PHE A 9 6.400 0.386 3.091 1.00 0.00 C ATOM 106 O PHE A 9 5.704 1.322 2.701 1.00 0.00 O ATOM 107 CB PHE A 9 6.440 -2.117 3.032 1.00 0.00 C ATOM 108 CG PHE A 9 5.820 -2.592 1.749 1.00 0.00 C ATOM 109 CD1 PHE A 9 5.640 -1.740 0.673 1.00 0.00 C ATOM 110 CD2 PHE A 9 5.416 -3.908 1.631 1.00 0.00 C ATOM 111 CE1 PHE A 9 5.063 -2.199 -0.499 1.00 0.00 C ATOM 112 CE2 PHE A 9 4.842 -4.373 0.465 1.00 0.00 C ATOM 113 CZ PHE A 9 4.664 -3.517 -0.602 1.00 0.00 C ATOM 0 H PHE A 9 4.057 -0.598 2.474 1.00 0.00 H new ATOM 0 HA PHE A 9 5.924 -0.896 4.713 1.00 0.00 H new ATOM 0 HB2 PHE A 9 7.491 -1.892 2.853 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.408 -2.928 3.760 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.952 -0.709 0.748 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.551 -4.583 2.463 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.925 -1.526 -1.333 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.533 -5.405 0.388 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.214 -3.877 -1.515 1.00 0.00 H new ATOM 123 N GLY A 10 7.727 0.419 3.103 1.00 0.00 N ATOM 124 CA GLY A 10 8.449 1.593 2.649 1.00 0.00 C ATOM 125 C GLY A 10 8.383 1.829 1.154 1.00 0.00 C ATOM 126 O GLY A 10 8.586 2.953 0.696 1.00 0.00 O ATOM 0 H GLY A 10 8.318 -0.349 3.420 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.051 2.469 3.161 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.494 1.498 2.944 1.00 0.00 H new ATOM 130 N LEU A 11 8.106 0.786 0.386 1.00 0.00 N ATOM 131 CA LEU A 11 8.026 0.920 -1.066 1.00 0.00 C ATOM 132 C LEU A 11 7.066 2.043 -1.444 1.00 0.00 C ATOM 133 O LEU A 11 7.257 2.731 -2.447 1.00 0.00 O ATOM 134 CB LEU A 11 7.590 -0.406 -1.699 1.00 0.00 C ATOM 135 CG LEU A 11 7.598 -0.453 -3.233 1.00 0.00 C ATOM 136 CD1 LEU A 11 7.398 -1.879 -3.726 1.00 0.00 C ATOM 137 CD2 LEU A 11 6.551 0.478 -3.828 1.00 0.00 C ATOM 0 H LEU A 11 7.934 -0.156 0.737 1.00 0.00 H new ATOM 0 HA LEU A 11 9.014 1.174 -1.449 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.243 -1.195 -1.328 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.582 -0.637 -1.353 1.00 0.00 H new ATOM 0 HG LEU A 11 8.574 -0.104 -3.570 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.407 -1.892 -4.816 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.203 -2.510 -3.349 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.441 -2.258 -3.366 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.587 0.418 -4.916 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.561 0.182 -3.480 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.754 1.502 -3.515 1.00 0.00 H new ATOM 148 N PHE A 12 6.039 2.227 -0.624 1.00 0.00 N ATOM 149 CA PHE A 12 5.048 3.273 -0.858 1.00 0.00 C ATOM 150 C PHE A 12 4.571 3.894 0.455 1.00 0.00 C ATOM 151 O PHE A 12 3.542 4.569 0.491 1.00 0.00 O ATOM 152 CB PHE A 12 3.855 2.712 -1.641 1.00 0.00 C ATOM 153 CG PHE A 12 3.163 1.555 -0.969 1.00 0.00 C ATOM 154 CD1 PHE A 12 2.538 1.712 0.260 1.00 0.00 C ATOM 155 CD2 PHE A 12 3.140 0.307 -1.571 1.00 0.00 C ATOM 156 CE1 PHE A 12 1.906 0.647 0.872 1.00 0.00 C ATOM 157 CE2 PHE A 12 2.509 -0.760 -0.962 1.00 0.00 C ATOM 158 CZ PHE A 12 1.892 -0.590 0.260 1.00 0.00 C ATOM 0 H PHE A 12 5.869 1.665 0.210 1.00 0.00 H new ATOM 0 HA PHE A 12 5.524 4.057 -1.447 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.131 3.511 -1.800 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.198 2.393 -2.625 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.546 2.678 0.743 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.621 0.167 -2.528 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.423 0.782 1.829 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.499 -1.727 -1.442 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.399 -1.424 0.737 1.00 0.00 H new ATOM 168 N ASP A 13 5.322 3.666 1.532 1.00 0.00 N ATOM 169 CA ASP A 13 4.968 4.205 2.844 1.00 0.00 C ATOM 170 C ASP A 13 4.607 5.686 2.754 1.00 0.00 C ATOM 171 O ASP A 13 5.085 6.354 1.812 1.00 0.00 O ATOM 172 CB ASP A 13 6.124 4.013 3.829 1.00 0.00 C ATOM 173 CG ASP A 13 7.376 4.759 3.405 1.00 0.00 C ATOM 174 OD1 ASP A 13 7.345 5.423 2.347 1.00 0.00 O ATOM 175 OD2 ASP A 13 8.389 4.679 4.132 1.00 0.00 O ATOM 176 OXT ASP A 13 3.850 6.164 3.624 1.00 0.00 O ATOM 0 H ASP A 13 6.179 3.112 1.522 1.00 0.00 H new ATOM 0 HA ASP A 13 4.095 3.659 3.203 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.817 4.356 4.817 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.350 2.950 3.917 1.00 0.00 H new