USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 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 GLU N :NH3+ -135:sc= -0.0252 (180deg=-0.365) USER MOD Single : A 7 MET CE :methyl -178:sc= -5.63! (180deg=-5.93!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.593 8.572 -2.190 1.00 0.00 N ATOM 2 CA GLU A 1 -5.259 7.222 -2.712 1.00 0.00 C ATOM 3 C GLU A 1 -5.808 6.128 -1.803 1.00 0.00 C ATOM 4 O GLU A 1 -6.087 6.365 -0.627 1.00 0.00 O ATOM 5 CB GLU A 1 -3.736 7.104 -2.819 1.00 0.00 C ATOM 6 CG GLU A 1 -3.106 8.133 -3.743 1.00 0.00 C ATOM 7 CD GLU A 1 -3.583 8.009 -5.178 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.394 7.101 -5.460 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.143 8.817 -6.022 1.00 0.00 O ATOM 0 H1 GLU A 1 -5.933 9.171 -2.969 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.335 8.490 -1.466 1.00 0.00 H new ATOM 0 H3 GLU A 1 -4.744 9.001 -1.769 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.717 7.094 -3.693 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.302 7.208 -1.825 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.482 6.106 -3.175 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -3.335 9.133 -3.375 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -2.022 8.023 -3.715 1.00 0.00 H new ATOM 18 N GLU A 2 -5.962 4.929 -2.354 1.00 0.00 N ATOM 19 CA GLU A 2 -6.479 3.798 -1.594 1.00 0.00 C ATOM 20 C GLU A 2 -5.629 2.554 -1.828 1.00 0.00 C ATOM 21 O GLU A 2 -4.735 2.551 -2.673 1.00 0.00 O ATOM 22 CB GLU A 2 -7.938 3.508 -1.967 1.00 0.00 C ATOM 23 CG GLU A 2 -8.892 4.663 -1.692 1.00 0.00 C ATOM 24 CD GLU A 2 -8.689 5.844 -2.624 1.00 0.00 C ATOM 25 OE1 GLU A 2 -7.883 5.730 -3.570 1.00 0.00 O ATOM 26 OE2 GLU A 2 -9.360 6.879 -2.421 1.00 0.00 O ATOM 0 H GLU A 2 -5.736 4.716 -3.325 1.00 0.00 H new ATOM 0 HA GLU A 2 -6.434 4.061 -0.537 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -7.987 3.254 -3.026 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.276 2.632 -1.413 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -9.918 4.308 -1.785 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -8.762 4.995 -0.662 1.00 0.00 H new ATOM 33 N ALA A 3 -5.914 1.498 -1.073 1.00 0.00 N ATOM 34 CA ALA A 3 -5.177 0.247 -1.198 1.00 0.00 C ATOM 35 C ALA A 3 -5.771 -0.833 -0.301 1.00 0.00 C ATOM 36 O ALA A 3 -5.215 -1.158 0.748 1.00 0.00 O ATOM 37 CB ALA A 3 -3.708 0.465 -0.865 1.00 0.00 C ATOM 0 H ALA A 3 -6.651 1.484 -0.368 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.258 -0.092 -2.231 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.169 -0.477 -0.962 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.284 1.198 -1.552 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.617 0.831 0.158 1.00 0.00 H new ATOM 43 N ASP A 4 -6.905 -1.386 -0.720 1.00 0.00 N ATOM 44 CA ASP A 4 -7.576 -2.431 0.046 1.00 0.00 C ATOM 45 C ASP A 4 -6.654 -3.630 0.252 1.00 0.00 C ATOM 46 O ASP A 4 -6.761 -4.342 1.251 1.00 0.00 O ATOM 47 CB ASP A 4 -8.856 -2.871 -0.667 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 1.250 1.00 0.00 O ATOM 50 OD2 ASP A 4 -9.795 -5.048 -0.463 1.00 0.00 O ATOM 0 H ASP A 4 -7.379 -1.128 -1.586 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.835 -2.024 1.023 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.507 -2.007 -0.804 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.605 -3.242 -1.661 1.00 0.00 H new ATOM 55 N ASP A 5 -5.750 -3.845 -0.698 1.00 0.00 N ATOM 56 CA ASP A 5 -4.809 -4.957 -0.621 1.00 0.00 C ATOM 57 C ASP A 5 -3.950 -4.851 0.637 1.00 0.00 C ATOM 58 O ASP A 5 -3.460 -3.776 0.976 1.00 0.00 O ATOM 59 CB ASP A 5 -3.916 -4.980 -1.864 1.00 0.00 C ATOM 60 CG ASP A 5 -2.936 -6.138 -1.862 1.00 0.00 C ATOM 61 OD1 ASP A 5 -2.957 -6.935 -0.899 1.00 0.00 O ATOM 62 OD2 ASP A 5 -2.149 -6.250 -2.824 1.00 0.00 O ATOM 0 H ASP A 5 -5.649 -3.264 -1.530 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.378 -5.885 -0.574 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.542 -5.041 -2.754 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.364 -4.042 -1.926 1.00 0.00 H new ATOM 67 N ASP A 6 -3.778 -5.974 1.326 1.00 0.00 N ATOM 68 CA ASP A 6 -2.985 -6.013 2.542 1.00 0.00 C ATOM 69 C ASP A 6 -1.527 -5.662 2.258 1.00 0.00 C ATOM 70 O ASP A 6 -0.681 -6.547 2.123 1.00 0.00 O ATOM 71 CB ASP A 6 -3.079 -7.402 3.168 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 -7.058 4.349 1.00 0.00 O ATOM 74 OD2 ASP A 6 -5.003 -8.789 3.001 1.00 0.00 O ATOM 0 H ASP A 6 -4.181 -6.872 1.058 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.379 -5.272 3.238 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.679 -8.139 2.472 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.456 -7.437 4.062 1.00 0.00 H new ATOM 79 N MET A 7 -1.241 -4.368 2.169 1.00 0.00 N ATOM 80 CA MET A 7 0.115 -3.901 1.902 1.00 0.00 C ATOM 81 C MET A 7 0.410 -2.618 2.672 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 0.402 1.00 0.00 C ATOM 84 CG MET A 7 -0.641 -2.641 -0.187 1.00 0.00 C ATOM 85 SD MET A 7 -0.373 -2.376 -1.950 1.00 0.00 S ATOM 86 CE MET A 7 -1.628 -1.148 -2.302 1.00 0.00 C ATOM 0 H MET A 7 -1.930 -3.623 2.278 1.00 0.00 H new ATOM 0 HA MET A 7 0.810 -4.672 2.236 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.338 -3.342 0.226 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.185 -4.614 -0.124 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.668 -2.969 -0.025 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.522 -1.695 0.341 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.613 -0.906 -3.365 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.608 -1.542 -2.034 1.00 0.00 H new ATOM 0 HE3 MET A 7 -1.428 -0.247 -1.722 1.00 0.00 H new ATOM 96 N GLY A 8 1.630 -2.514 3.193 1.00 0.00 N ATOM 97 CA GLY A 8 2.018 -1.334 3.945 1.00 0.00 C ATOM 98 C GLY A 8 3.485 -1.347 4.326 1.00 0.00 C ATOM 99 O GLY A 8 3.842 -1.735 5.438 1.00 0.00 O ATOM 0 H GLY A 8 2.356 -3.226 3.108 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.807 -0.444 3.353 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.412 -1.267 4.848 1.00 0.00 H new ATOM 103 N PHE A 9 4.339 -0.924 3.399 1.00 0.00 N ATOM 104 CA PHE A 9 5.770 -0.889 3.633 1.00 0.00 C ATOM 105 C PHE A 9 6.401 0.385 3.092 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 6.441 -2.117 3.031 1.00 0.00 C ATOM 108 CG PHE A 9 5.820 -2.592 1.748 1.00 0.00 C ATOM 109 CD1 PHE A 9 5.640 -1.740 0.672 1.00 0.00 C ATOM 110 CD2 PHE A 9 5.417 -3.909 1.629 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 0.463 1.00 0.00 C ATOM 113 CZ PHE A 9 4.664 -3.516 -0.603 1.00 0.00 C ATOM 0 H PHE A 9 4.057 -0.600 2.474 1.00 0.00 H new ATOM 0 HA PHE A 9 5.925 -0.898 4.712 1.00 0.00 H new ATOM 0 HB2 PHE A 9 7.492 -1.891 2.851 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.409 -2.928 3.759 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.952 -0.709 0.747 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.554 -4.585 2.460 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.925 -1.526 -1.332 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.532 -5.405 0.386 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.214 -3.875 -1.517 1.00 0.00 H new ATOM 123 N GLY A 10 7.729 0.419 3.103 1.00 0.00 N ATOM 124 CA GLY A 10 8.450 1.591 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 8.588 2.953 0.696 1.00 0.00 O ATOM 0 H GLY A 10 8.321 -0.349 3.420 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.054 2.467 3.162 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.495 1.495 2.943 1.00 0.00 H new ATOM 130 N LEU A 11 8.105 0.785 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 2.044 -1.443 1.00 0.00 C ATOM 133 O LEU A 11 7.257 2.732 -2.446 1.00 0.00 O ATOM 134 CB LEU A 11 7.589 -0.405 -1.699 1.00 0.00 C ATOM 135 CG LEU A 11 7.598 -0.452 -3.233 1.00 0.00 C ATOM 136 CD1 LEU A 11 7.398 -1.877 -3.727 1.00 0.00 C ATOM 137 CD2 LEU A 11 6.551 0.479 -3.828 1.00 0.00 C ATOM 0 H LEU A 11 7.932 -0.157 0.737 1.00 0.00 H new ATOM 0 HA LEU A 11 9.014 1.173 -1.450 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.241 -1.195 -1.327 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.581 -0.635 -1.354 1.00 0.00 H new ATOM 0 HG LEU A 11 8.575 -0.104 -3.569 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.407 -1.889 -4.817 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.202 -2.509 -3.350 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.441 -2.255 -3.368 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.587 0.419 -4.916 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.561 0.183 -3.481 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.754 1.503 -3.514 1.00 0.00 H new ATOM 148 N PHE A 12 6.039 2.228 -0.623 1.00 0.00 N ATOM 149 CA PHE A 12 5.048 3.274 -0.857 1.00 0.00 C ATOM 150 C PHE A 12 4.572 3.895 0.456 1.00 0.00 C ATOM 151 O PHE A 12 3.543 4.569 0.493 1.00 0.00 O ATOM 152 CB PHE A 12 3.855 2.713 -1.641 1.00 0.00 C ATOM 153 CG PHE A 12 3.163 1.556 -0.968 1.00 0.00 C ATOM 154 CD1 PHE A 12 2.538 1.712 0.261 1.00 0.00 C ATOM 155 CD2 PHE A 12 3.140 0.308 -1.570 1.00 0.00 C ATOM 156 CE1 PHE A 12 1.906 0.647 0.873 1.00 0.00 C ATOM 157 CE2 PHE A 12 2.508 -0.760 -0.962 1.00 0.00 C ATOM 158 CZ PHE A 12 1.891 -0.590 0.261 1.00 0.00 C ATOM 0 H PHE A 12 5.869 1.666 0.211 1.00 0.00 H new ATOM 0 HA PHE A 12 5.524 4.058 -1.446 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.131 3.512 -1.800 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.199 2.394 -2.625 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.546 2.678 0.745 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.622 0.168 -2.526 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.424 0.782 1.830 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.497 -1.727 -1.443 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.397 -1.424 0.738 1.00 0.00 H new ATOM 168 N ASP A 13 5.324 3.665 1.534 1.00 0.00 N ATOM 169 CA ASP A 13 4.969 4.204 2.846 1.00 0.00 C ATOM 170 C ASP A 13 4.608 5.685 2.756 1.00 0.00 C ATOM 171 O ASP A 13 5.094 6.356 1.820 1.00 0.00 O ATOM 172 CB ASP A 13 6.125 4.012 3.830 1.00 0.00 C ATOM 173 CG ASP A 13 7.377 4.757 3.407 1.00 0.00 C ATOM 174 OD1 ASP A 13 7.346 5.422 2.348 1.00 0.00 O ATOM 175 OD2 ASP A 13 8.391 4.677 4.133 1.00 0.00 O ATOM 176 OXT ASP A 13 3.843 6.161 3.621 1.00 0.00 O ATOM 0 H ASP A 13 6.180 3.111 1.524 1.00 0.00 H new ATOM 0 HA ASP A 13 4.096 3.659 3.205 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.818 4.355 4.818 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.351 2.949 3.918 1.00 0.00 H new TER 181 ASP A 13