USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 9:sc= 0.572 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.473 1.529 4.546 1.00 0.00 N ATOM 2 CA GLU A 1 -6.785 0.595 3.618 1.00 0.00 C ATOM 3 C GLU A 1 -6.843 1.132 2.184 1.00 0.00 C ATOM 4 O GLU A 1 -7.925 1.462 1.683 1.00 0.00 O ATOM 5 CB GLU A 1 -7.470 -0.781 3.728 1.00 0.00 C ATOM 6 CG GLU A 1 -6.739 -1.920 3.017 1.00 0.00 C ATOM 7 CD GLU A 1 -7.452 -3.253 3.154 1.00 0.00 C ATOM 8 OE1 GLU A 1 -8.608 -3.362 2.689 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.854 -4.189 3.726 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.426 1.153 5.515 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.007 2.458 4.512 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.468 1.631 4.262 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.733 0.499 3.885 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.573 -1.037 4.783 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.477 -0.703 3.319 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.636 -1.675 1.960 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -5.732 -2.009 3.423 1.00 0.00 H new ATOM 18 N GLU A 2 -5.666 1.211 1.544 1.00 0.00 N ATOM 19 CA GLU A 2 -5.547 1.703 0.169 1.00 0.00 C ATOM 20 C GLU A 2 -5.480 0.544 -0.827 1.00 0.00 C ATOM 21 O GLU A 2 -6.398 0.368 -1.635 1.00 0.00 O ATOM 22 CB GLU A 2 -4.308 2.610 0.034 1.00 0.00 C ATOM 23 CG GLU A 2 -4.358 3.901 0.860 1.00 0.00 C ATOM 24 CD GLU A 2 -4.217 3.688 2.364 1.00 0.00 C ATOM 25 OE1 GLU A 2 -3.163 3.176 2.796 1.00 0.00 O ATOM 26 OE2 GLU A 2 -5.161 4.036 3.104 1.00 0.00 O ATOM 0 H GLU A 2 -4.778 0.937 1.964 1.00 0.00 H new ATOM 0 HA GLU A 2 -6.436 2.289 -0.063 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -3.426 2.041 0.329 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -4.181 2.873 -1.016 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -3.563 4.566 0.523 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.302 4.408 0.663 1.00 0.00 H new ATOM 33 N SER A 3 -4.383 -0.253 -0.753 1.00 0.00 N ATOM 34 CA SER A 3 -4.140 -1.434 -1.625 1.00 0.00 C ATOM 35 C SER A 3 -4.187 -1.117 -3.127 1.00 0.00 C ATOM 36 O SER A 3 -4.002 -2.019 -3.956 1.00 0.00 O ATOM 37 CB SER A 3 -5.111 -2.574 -1.297 1.00 0.00 C ATOM 38 OG SER A 3 -6.460 -2.165 -1.450 1.00 0.00 O ATOM 0 H SER A 3 -3.634 -0.093 -0.079 1.00 0.00 H new ATOM 0 HA SER A 3 -3.120 -1.750 -1.406 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.911 -3.424 -1.950 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.945 -2.912 -0.274 1.00 0.00 H new ATOM 0 HG SER A 3 -6.488 -1.278 -1.866 1.00 0.00 H new ATOM 44 N ASP A 4 -4.401 0.164 -3.470 1.00 0.00 N ATOM 45 CA ASP A 4 -4.434 0.600 -4.871 1.00 0.00 C ATOM 46 C ASP A 4 -3.005 0.765 -5.389 1.00 0.00 C ATOM 47 O ASP A 4 -2.782 1.163 -6.541 1.00 0.00 O ATOM 48 CB ASP A 4 -5.245 1.905 -5.022 1.00 0.00 C ATOM 49 CG ASP A 4 -4.752 3.046 -4.140 1.00 0.00 C ATOM 50 OD1 ASP A 4 -4.807 2.910 -2.900 1.00 0.00 O ATOM 51 OD2 ASP A 4 -4.312 4.074 -4.694 1.00 0.00 O ATOM 0 H ASP A 4 -4.553 0.913 -2.795 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.934 -0.160 -5.471 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -5.211 2.224 -6.064 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.289 1.701 -4.785 1.00 0.00 H new ATOM 56 N ASP A 5 -2.048 0.432 -4.503 1.00 0.00 N ATOM 57 CA ASP A 5 -0.615 0.508 -4.802 1.00 0.00 C ATOM 58 C ASP A 5 0.105 -0.721 -4.248 1.00 0.00 C ATOM 59 O ASP A 5 0.529 -1.595 -5.014 1.00 0.00 O ATOM 60 CB ASP A 5 -0.010 1.794 -4.214 1.00 0.00 C ATOM 61 CG ASP A 5 -0.634 3.058 -4.786 1.00 0.00 C ATOM 62 OD1 ASP A 5 -0.509 3.291 -6.010 1.00 0.00 O ATOM 63 OD2 ASP A 5 -1.250 3.817 -4.008 1.00 0.00 O ATOM 0 H ASP A 5 -2.252 0.103 -3.559 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.486 0.531 -5.884 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -0.140 1.789 -3.132 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.063 1.806 -4.406 1.00 0.00 H new ATOM 68 N ASP A 6 0.221 -0.778 -2.906 1.00 0.00 N ATOM 69 CA ASP A 6 0.865 -1.884 -2.194 1.00 0.00 C ATOM 70 C ASP A 6 0.317 -1.928 -0.763 1.00 0.00 C ATOM 71 O ASP A 6 0.891 -1.325 0.156 1.00 0.00 O ATOM 72 CB ASP A 6 2.407 -1.729 -2.202 1.00 0.00 C ATOM 73 CG ASP A 6 3.149 -2.933 -1.627 1.00 0.00 C ATOM 74 OD1 ASP A 6 2.962 -3.237 -0.428 1.00 0.00 O ATOM 75 OD2 ASP A 6 3.914 -3.571 -2.381 1.00 0.00 O ATOM 0 H ASP A 6 -0.134 -0.049 -2.287 1.00 0.00 H new ATOM 0 HA ASP A 6 0.640 -2.824 -2.697 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.741 -1.563 -3.226 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.677 -0.841 -1.631 1.00 0.00 H new ATOM 80 N MET A 7 -0.821 -2.639 -0.593 1.00 0.00 N ATOM 81 CA MET A 7 -1.516 -2.789 0.709 1.00 0.00 C ATOM 82 C MET A 7 -2.036 -1.442 1.229 1.00 0.00 C ATOM 83 O MET A 7 -1.982 -0.438 0.513 1.00 0.00 O ATOM 84 CB MET A 7 -0.597 -3.433 1.762 1.00 0.00 C ATOM 85 CG MET A 7 -0.119 -4.835 1.405 1.00 0.00 C ATOM 86 SD MET A 7 -1.464 -6.036 1.295 1.00 0.00 S ATOM 87 CE MET A 7 -0.556 -7.522 0.873 1.00 0.00 C ATOM 0 H MET A 7 -1.286 -3.128 -1.358 1.00 0.00 H new ATOM 0 HA MET A 7 -2.369 -3.446 0.538 1.00 0.00 H new ATOM 0 HB2 MET A 7 0.272 -2.792 1.909 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.127 -3.474 2.713 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.408 -4.801 0.452 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.598 -5.170 2.154 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.250 -8.356 0.770 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.028 -7.371 -0.069 1.00 0.00 H new ATOM 0 HE3 MET A 7 0.164 -7.745 1.661 1.00 0.00 H new ATOM 97 N GLY A 8 -2.523 -1.435 2.483 1.00 0.00 N ATOM 98 CA GLY A 8 -3.036 -0.217 3.103 1.00 0.00 C ATOM 99 C GLY A 8 -1.926 0.666 3.645 1.00 0.00 C ATOM 100 O GLY A 8 -2.162 1.499 4.527 1.00 0.00 O ATOM 0 H GLY A 8 -2.569 -2.261 3.079 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.618 0.343 2.371 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.714 -0.483 3.914 1.00 0.00 H new ATOM 104 N PHE A 9 -0.715 0.468 3.100 1.00 0.00 N ATOM 105 CA PHE A 9 0.476 1.214 3.485 1.00 0.00 C ATOM 106 C PHE A 9 0.608 2.499 2.651 1.00 0.00 C ATOM 107 O PHE A 9 -0.102 3.476 2.913 1.00 0.00 O ATOM 108 CB PHE A 9 1.701 0.294 3.327 1.00 0.00 C ATOM 109 CG PHE A 9 1.742 -0.905 4.263 1.00 0.00 C ATOM 110 CD1 PHE A 9 0.643 -1.747 4.444 1.00 0.00 C ATOM 111 CD2 PHE A 9 2.903 -1.192 4.959 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.711 -2.832 5.296 1.00 0.00 C ATOM 113 CE2 PHE A 9 2.976 -2.276 5.812 1.00 0.00 C ATOM 114 CZ PHE A 9 1.879 -3.097 5.981 1.00 0.00 C ATOM 0 H PHE A 9 -0.542 -0.225 2.372 1.00 0.00 H new ATOM 0 HA PHE A 9 0.403 1.527 4.526 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.732 -0.068 2.299 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.602 0.887 3.484 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.274 -1.547 3.910 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.768 -0.557 4.833 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.149 -3.472 5.426 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.891 -2.481 6.347 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.935 -3.945 6.648 1.00 0.00 H new ATOM 124 N GLY A 10 1.504 2.492 1.651 1.00 0.00 N ATOM 125 CA GLY A 10 1.693 3.663 0.800 1.00 0.00 C ATOM 126 C GLY A 10 2.798 3.475 -0.220 1.00 0.00 C ATOM 127 O GLY A 10 3.928 3.924 0.001 1.00 0.00 O ATOM 0 H GLY A 10 2.099 1.696 1.419 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.760 3.884 0.282 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.924 4.527 1.424 1.00 0.00 H new ATOM 131 N LEU A 11 2.461 2.812 -1.351 1.00 0.00 N ATOM 132 CA LEU A 11 3.400 2.538 -2.465 1.00 0.00 C ATOM 133 C LEU A 11 4.699 1.843 -1.997 1.00 0.00 C ATOM 134 O LEU A 11 5.810 2.346 -2.222 1.00 0.00 O ATOM 135 CB LEU A 11 3.708 3.848 -3.228 1.00 0.00 C ATOM 136 CG LEU A 11 2.519 4.515 -3.959 1.00 0.00 C ATOM 137 CD1 LEU A 11 1.462 5.056 -2.994 1.00 0.00 C ATOM 138 CD2 LEU A 11 3.024 5.632 -4.848 1.00 0.00 C ATOM 0 H LEU A 11 1.522 2.449 -1.518 1.00 0.00 H new ATOM 0 HA LEU A 11 2.911 1.837 -3.141 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.120 4.567 -2.520 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.487 3.641 -3.962 1.00 0.00 H new ATOM 0 HG LEU A 11 2.039 3.744 -4.562 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.651 5.513 -3.561 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.067 4.238 -2.391 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.914 5.803 -2.341 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.182 6.098 -5.360 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.537 6.377 -4.240 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.717 5.226 -5.585 1.00 0.00 H new ATOM 149 N PHE A 12 4.530 0.678 -1.351 1.00 0.00 N ATOM 150 CA PHE A 12 5.647 -0.124 -0.842 1.00 0.00 C ATOM 151 C PHE A 12 6.049 -1.209 -1.837 1.00 0.00 C ATOM 152 O PHE A 12 5.368 -1.415 -2.849 1.00 0.00 O ATOM 153 CB PHE A 12 5.261 -0.752 0.509 1.00 0.00 C ATOM 154 CG PHE A 12 5.108 0.228 1.658 1.00 0.00 C ATOM 155 CD1 PHE A 12 4.510 1.470 1.491 1.00 0.00 C ATOM 156 CD2 PHE A 12 5.567 -0.110 2.913 1.00 0.00 C ATOM 157 CE1 PHE A 12 4.380 2.348 2.546 1.00 0.00 C ATOM 158 CE2 PHE A 12 5.441 0.762 3.980 1.00 0.00 C ATOM 159 CZ PHE A 12 4.848 1.995 3.795 1.00 0.00 C ATOM 0 H PHE A 12 3.614 0.268 -1.168 1.00 0.00 H new ATOM 0 HA PHE A 12 6.506 0.532 -0.703 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.322 -1.292 0.385 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.018 -1.488 0.779 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.140 1.753 0.517 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.033 -1.072 3.066 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.913 3.310 2.395 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.806 0.478 4.956 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.751 2.680 4.624 1.00 0.00 H new ATOM 169 N ASP A 13 7.162 -1.892 -1.533 1.00 0.00 N ATOM 170 CA ASP A 13 7.688 -2.966 -2.380 1.00 0.00 C ATOM 171 C ASP A 13 7.375 -4.329 -1.759 1.00 0.00 C ATOM 172 O ASP A 13 7.639 -4.503 -0.550 1.00 0.00 O ATOM 173 CB ASP A 13 9.207 -2.786 -2.571 1.00 0.00 C ATOM 174 CG ASP A 13 9.819 -3.745 -3.588 1.00 0.00 C ATOM 175 OD1 ASP A 13 9.440 -3.680 -4.779 1.00 0.00 O ATOM 176 OD2 ASP A 13 10.678 -4.560 -3.190 1.00 0.00 O ATOM 177 OXT ASP A 13 6.870 -5.208 -2.488 1.00 0.00 O ATOM 0 H ASP A 13 7.719 -1.715 -0.697 1.00 0.00 H new ATOM 0 HA ASP A 13 7.208 -2.919 -3.358 1.00 0.00 H new ATOM 0 HB2 ASP A 13 9.405 -1.762 -2.887 1.00 0.00 H new ATOM 0 HB3 ASP A 13 9.703 -2.925 -1.611 1.00 0.00 H new TER 182 ASP A 13