USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 97 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 Set 1.1: A 1 MET N :NH3+ -141:sc= 0 (180deg=0) USER MOD Set 1.2: A 7 GLN : amide:sc= -0.646 X(o=-0.65,f=-0.5) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -30:sc= 0.28 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.428 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 10.063 1.687 -8.144 1.00 0.00 N ATOM 8 CA MET A 1 11.256 2.092 -7.410 1.00 0.00 C ATOM 9 C MET A 1 10.919 2.411 -5.957 1.00 0.00 C ATOM 10 O MET A 1 10.105 3.290 -5.677 1.00 0.00 O ATOM 11 CB MET A 1 11.900 3.310 -8.077 1.00 0.00 C ATOM 12 CG MET A 1 13.185 3.766 -7.404 1.00 0.00 C ATOM 13 SD MET A 1 13.924 5.196 -8.215 1.00 0.00 S ATOM 14 CE MET A 1 15.385 5.438 -7.208 1.00 0.00 C ATOM 0 H1 MET A 1 10.302 0.913 -8.796 1.00 0.00 H new ATOM 0 H2 MET A 1 9.336 1.364 -7.474 1.00 0.00 H new ATOM 0 H3 MET A 1 9.698 2.496 -8.687 1.00 0.00 H new ATOM 0 HA MET A 1 11.962 1.262 -7.425 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.110 3.073 -9.120 1.00 0.00 H new ATOM 0 HB3 MET A 1 11.187 4.134 -8.075 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.978 4.011 -6.362 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.901 2.944 -7.402 1.00 0.00 H new ATOM 0 HE1 MET A 1 15.950 6.291 -7.585 1.00 0.00 H new ATOM 0 HE2 MET A 1 15.089 5.627 -6.176 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.007 4.544 -7.249 1.00 0.00 H new ATOM 24 N ASP A 2 11.554 1.690 -5.037 1.00 0.00 N ATOM 25 CA ASP A 2 11.323 1.893 -3.611 1.00 0.00 C ATOM 26 C ASP A 2 12.577 1.558 -2.814 1.00 0.00 C ATOM 27 O ASP A 2 13.474 0.885 -3.321 1.00 0.00 O ATOM 28 CB ASP A 2 10.154 1.029 -3.131 1.00 0.00 C ATOM 29 CG ASP A 2 8.848 1.389 -3.812 1.00 0.00 C ATOM 30 OD1 ASP A 2 8.549 0.799 -4.871 1.00 0.00 O ATOM 31 OD2 ASP A 2 8.123 2.258 -3.285 1.00 0.00 O ATOM 0 H ASP A 2 12.233 0.960 -5.254 1.00 0.00 H new ATOM 0 HA ASP A 2 11.075 2.942 -3.451 1.00 0.00 H new ATOM 0 HB2 ASP A 2 10.381 -0.020 -3.319 1.00 0.00 H new ATOM 0 HB3 ASP A 2 10.041 1.143 -2.053 1.00 0.00 H new ATOM 36 N TRP A 3 12.631 2.029 -1.566 1.00 0.00 N ATOM 37 CA TRP A 3 13.781 1.782 -0.697 1.00 0.00 C ATOM 38 C TRP A 3 15.039 2.427 -1.255 1.00 0.00 C ATOM 39 O TRP A 3 15.470 3.492 -0.814 1.00 0.00 O ATOM 40 CB TRP A 3 14.023 0.273 -0.534 1.00 0.00 C ATOM 41 CG TRP A 3 15.400 -0.065 -0.025 1.00 0.00 C ATOM 42 CD1 TRP A 3 16.334 -0.872 -0.610 1.00 0.00 C ATOM 43 CD2 TRP A 3 15.992 0.424 1.168 1.00 0.00 C ATOM 44 NE1 TRP A 3 17.467 -0.923 0.169 1.00 0.00 N ATOM 45 CE2 TRP A 3 17.280 -0.129 1.269 1.00 0.00 C ATOM 46 CE3 TRP A 3 15.543 1.273 2.157 1.00 0.00 C ATOM 47 CZ2 TRP A 3 18.125 0.152 2.339 1.00 0.00 C ATOM 48 CZ3 TRP A 3 16.374 1.560 3.224 1.00 0.00 C ATOM 49 CH2 TRP A 3 17.656 0.999 3.308 1.00 0.00 C ATOM 0 H TRP A 3 11.891 2.584 -1.136 1.00 0.00 H new ATOM 0 HA TRP A 3 13.555 2.223 0.274 1.00 0.00 H new ATOM 0 HB2 TRP A 3 13.281 -0.133 0.153 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.870 -0.217 -1.495 1.00 0.00 H new ATOM 0 HD1 TRP A 3 16.202 -1.393 -1.547 1.00 0.00 H new ATOM 0 HE1 TRP A 3 18.307 -1.463 -0.038 1.00 0.00 H new ATOM 0 HE3 TRP A 3 14.556 1.708 2.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 19.112 -0.281 2.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 16.031 2.225 4.003 1.00 0.00 H new ATOM 0 HH2 TRP A 3 18.285 1.239 4.152 1.00 0.00 H new ATOM 60 N GLY A 4 15.607 1.752 -2.234 1.00 0.00 N ATOM 61 CA GLY A 4 16.821 2.192 -2.869 1.00 0.00 C ATOM 62 C GLY A 4 17.231 1.189 -3.925 1.00 0.00 C ATOM 63 O GLY A 4 17.849 1.528 -4.935 1.00 0.00 O ATOM 0 H GLY A 4 15.234 0.880 -2.609 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.672 3.172 -3.322 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.613 2.300 -2.128 1.00 0.00 H new ATOM 67 N THR A 5 16.866 -0.064 -3.662 1.00 0.00 N ATOM 68 CA THR A 5 17.128 -1.180 -4.558 1.00 0.00 C ATOM 69 C THR A 5 16.182 -2.332 -4.208 1.00 0.00 C ATOM 70 O THR A 5 16.408 -3.484 -4.580 1.00 0.00 O ATOM 71 CB THR A 5 18.589 -1.664 -4.459 1.00 0.00 C ATOM 72 OG1 THR A 5 19.477 -0.540 -4.426 1.00 0.00 O ATOM 73 CG2 THR A 5 18.950 -2.556 -5.639 1.00 0.00 C ATOM 0 H THR A 5 16.374 -0.332 -2.810 1.00 0.00 H new ATOM 0 HA THR A 5 16.960 -0.843 -5.581 1.00 0.00 H new ATOM 0 HB THR A 5 18.691 -2.241 -3.540 1.00 0.00 H new ATOM 0 HG1 THR A 5 19.083 0.203 -4.930 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.985 -2.883 -5.544 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.294 -3.426 -5.651 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.829 -1.998 -6.567 1.00 0.00 H new ATOM 81 N LEU A 6 15.112 -1.991 -3.489 1.00 0.00 N ATOM 82 CA LEU A 6 14.111 -2.962 -3.053 1.00 0.00 C ATOM 83 C LEU A 6 12.812 -2.765 -3.819 1.00 0.00 C ATOM 84 O LEU A 6 12.729 -1.920 -4.709 1.00 0.00 O ATOM 85 CB LEU A 6 13.836 -2.780 -1.559 1.00 0.00 C ATOM 86 CG LEU A 6 13.268 -3.992 -0.825 1.00 0.00 C ATOM 87 CD1 LEU A 6 14.234 -4.447 0.258 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.916 -3.652 -0.219 1.00 0.00 C ATOM 0 H LEU A 6 14.916 -1.035 -3.193 1.00 0.00 H new ATOM 0 HA LEU A 6 14.494 -3.964 -3.245 1.00 0.00 H new ATOM 0 HB2 LEU A 6 14.767 -2.490 -1.072 1.00 0.00 H new ATOM 0 HB3 LEU A 6 13.141 -1.949 -1.437 1.00 0.00 H new ATOM 0 HG LEU A 6 13.135 -4.805 -1.538 1.00 0.00 H new ATOM 0 HD11 LEU A 6 13.819 -5.312 0.775 1.00 0.00 H new ATOM 0 HD12 LEU A 6 15.187 -4.718 -0.195 1.00 0.00 H new ATOM 0 HD13 LEU A 6 14.389 -3.637 0.971 1.00 0.00 H new ATOM 0 HD21 LEU A 6 11.521 -4.524 0.302 1.00 0.00 H new ATOM 0 HD22 LEU A 6 12.030 -2.829 0.486 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.226 -3.359 -1.010 1.00 0.00 H new ATOM 100 N GLN A 7 11.799 -3.546 -3.461 1.00 0.00 N ATOM 101 CA GLN A 7 10.498 -3.435 -4.102 1.00 0.00 C ATOM 102 C GLN A 7 9.371 -3.872 -3.173 1.00 0.00 C ATOM 103 O GLN A 7 8.233 -3.428 -3.324 1.00 0.00 O ATOM 104 CB GLN A 7 10.462 -4.247 -5.398 1.00 0.00 C ATOM 105 CG GLN A 7 11.018 -3.495 -6.594 1.00 0.00 C ATOM 106 CD GLN A 7 10.170 -2.295 -6.969 1.00 0.00 C ATOM 107 OE1 GLN A 7 9.279 -2.390 -7.814 1.00 0.00 O ATOM 108 NE2 GLN A 7 10.433 -1.159 -6.331 1.00 0.00 N ATOM 0 H GLN A 7 11.855 -4.259 -2.734 1.00 0.00 H new ATOM 0 HA GLN A 7 10.343 -2.383 -4.341 1.00 0.00 H new ATOM 0 HB2 GLN A 7 11.032 -5.166 -5.259 1.00 0.00 H new ATOM 0 HB3 GLN A 7 9.433 -4.539 -5.607 1.00 0.00 H new ATOM 0 HG2 GLN A 7 12.033 -3.164 -6.372 1.00 0.00 H new ATOM 0 HG3 GLN A 7 11.083 -4.171 -7.447 1.00 0.00 H new ATOM 0 HE21 GLN A 7 11.181 -1.125 -5.638 1.00 0.00 H new ATOM 0 HE22 GLN A 7 9.887 -0.322 -6.534 1.00 0.00 H new ATOM 117 N THR A 8 9.681 -4.743 -2.216 1.00 0.00 N ATOM 118 CA THR A 8 8.673 -5.205 -1.270 1.00 0.00 C ATOM 119 C THR A 8 8.507 -4.200 -0.146 1.00 0.00 C ATOM 120 O THR A 8 8.447 -4.549 1.033 1.00 0.00 O ATOM 121 CB THR A 8 9.022 -6.581 -0.685 1.00 0.00 C ATOM 122 OG1 THR A 8 10.177 -6.453 0.135 1.00 0.00 O ATOM 123 CG2 THR A 8 9.281 -7.595 -1.790 1.00 0.00 C ATOM 0 H THR A 8 10.611 -5.138 -2.077 1.00 0.00 H new ATOM 0 HA THR A 8 7.736 -5.301 -1.818 1.00 0.00 H new ATOM 0 HB THR A 8 8.179 -6.938 -0.093 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.407 -7.327 0.515 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.526 -8.561 -1.348 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.389 -7.695 -2.408 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.114 -7.257 -2.406 1.00 0.00 H new ATOM 131 N ILE A 9 8.427 -2.948 -0.549 1.00 0.00 N ATOM 132 CA ILE A 9 8.268 -1.834 0.362 1.00 0.00 C ATOM 133 C ILE A 9 6.797 -1.572 0.641 1.00 0.00 C ATOM 134 O ILE A 9 6.417 -1.176 1.744 1.00 0.00 O ATOM 135 CB ILE A 9 8.926 -0.590 -0.258 1.00 0.00 C ATOM 136 CG1 ILE A 9 10.349 -0.405 0.279 1.00 0.00 C ATOM 137 CG2 ILE A 9 8.091 0.665 -0.029 1.00 0.00 C ATOM 138 CD1 ILE A 9 10.416 -0.164 1.773 1.00 0.00 C ATOM 0 H ILE A 9 8.471 -2.673 -1.530 1.00 0.00 H new ATOM 0 HA ILE A 9 8.749 -2.071 1.311 1.00 0.00 H new ATOM 0 HB ILE A 9 8.982 -0.751 -1.335 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.936 -1.291 0.037 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.814 0.436 -0.236 1.00 0.00 H new ATOM 0 HG21 ILE A 9 8.590 1.522 -0.482 1.00 0.00 H new ATOM 0 HG22 ILE A 9 7.108 0.536 -0.482 1.00 0.00 H new ATOM 0 HG23 ILE A 9 7.977 0.836 1.041 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.456 -0.043 2.076 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.858 0.739 2.021 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.982 -1.014 2.299 1.00 0.00 H new ATOM 150 N LEU A 10 5.980 -1.803 -0.370 1.00 0.00 N ATOM 151 CA LEU A 10 4.545 -1.596 -0.265 1.00 0.00 C ATOM 152 C LEU A 10 3.802 -2.407 -1.322 1.00 0.00 C ATOM 153 O LEU A 10 4.232 -2.486 -2.473 1.00 0.00 O ATOM 154 CB LEU A 10 4.235 -0.111 -0.415 1.00 0.00 C ATOM 155 CG LEU A 10 2.812 0.213 -0.863 1.00 0.00 C ATOM 156 CD1 LEU A 10 2.146 1.140 0.137 1.00 0.00 C ATOM 157 CD2 LEU A 10 2.832 0.828 -2.252 1.00 0.00 C ATOM 0 H LEU A 10 6.289 -2.138 -1.283 1.00 0.00 H new ATOM 0 HA LEU A 10 4.208 -1.936 0.714 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.419 0.381 0.540 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.932 0.319 -1.134 1.00 0.00 H new ATOM 0 HG LEU A 10 2.231 -0.708 -0.907 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.132 1.364 -0.194 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.111 0.657 1.114 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.716 2.066 0.210 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.813 1.056 -2.564 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.420 1.746 -2.235 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.278 0.124 -2.955 1.00 0.00 H new ATOM 169 N GLY A 11 2.686 -3.009 -0.924 1.00 0.00 N ATOM 170 CA GLY A 11 1.902 -3.806 -1.849 1.00 0.00 C ATOM 171 C GLY A 11 0.411 -3.687 -1.601 1.00 0.00 C ATOM 172 O GLY A 11 -0.332 -4.653 -1.779 1.00 0.00 O ATOM 0 H GLY A 11 2.311 -2.959 0.023 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.123 -3.494 -2.870 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.199 -4.851 -1.764 1.00 0.00 H new ATOM 176 N ARG A 12 -0.025 -2.499 -1.187 1.00 0.00 N ATOM 177 CA ARG A 12 -1.437 -2.251 -0.913 1.00 0.00 C ATOM 178 C ARG A 12 -1.968 -3.217 0.143 1.00 0.00 C ATOM 179 O ARG A 12 -3.172 -3.460 0.226 1.00 0.00 O ATOM 180 CB ARG A 12 -2.264 -2.375 -2.196 1.00 0.00 C ATOM 181 CG ARG A 12 -2.024 -1.252 -3.196 1.00 0.00 C ATOM 182 CD ARG A 12 -0.662 -1.371 -3.862 1.00 0.00 C ATOM 183 NE ARG A 12 -0.444 -0.321 -4.854 1.00 0.00 N ATOM 184 CZ ARG A 12 0.666 -0.208 -5.576 1.00 0.00 C ATOM 185 NH1 ARG A 12 1.656 -1.076 -5.418 1.00 0.00 N ATOM 186 NH2 ARG A 12 0.788 0.776 -6.457 1.00 0.00 N ATOM 0 H ARG A 12 0.581 -1.693 -1.034 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.528 -1.235 -0.529 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.036 -3.328 -2.673 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.322 -2.395 -1.934 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.804 -1.270 -3.957 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.097 -0.291 -2.688 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.118 -1.320 -3.103 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.577 -2.346 -4.342 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.185 0.364 -5.001 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.567 -1.833 -4.741 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.507 -0.986 -5.974 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.030 1.447 -6.581 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.640 0.862 -7.011 1.00 0.00 H new