USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 96 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 NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 17 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 17 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc=-0.00393 (180deg=-0.00393) USER MOD Single : A 2 HIS : no HE2:sc= -1.9 K(o=-1.9,f=-6.5!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 87:sc= -0.797 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.155 -0.500 -4.064 1.00 24.21 N ATOM 2 CA GLY A 1 -10.488 -1.562 -4.794 1.00 34.30 C ATOM 3 C GLY A 1 -9.118 -1.151 -5.294 1.00 54.43 C ATOM 4 O GLY A 1 -8.693 -1.561 -6.374 1.00 75.40 O ATOM 0 H1 GLY A 1 -12.087 -0.831 -3.744 1.00 24.21 H new ATOM 0 HA2 GLY A 1 -10.389 -2.435 -4.149 1.00 34.30 H new ATOM 0 HA3 GLY A 1 -11.106 -1.860 -5.641 1.00 34.30 H new ATOM 8 N HIS A 2 -8.423 -0.334 -4.507 1.00 2.23 N ATOM 9 CA HIS A 2 -7.092 0.135 -4.876 1.00 24.53 C ATOM 10 C HIS A 2 -6.039 -0.407 -3.915 1.00 22.25 C ATOM 11 O HIS A 2 -6.267 -0.480 -2.706 1.00 43.32 O ATOM 12 CB HIS A 2 -7.051 1.663 -4.887 1.00 22.31 C ATOM 13 CG HIS A 2 -5.681 2.227 -4.672 1.00 42.23 C ATOM 14 ND1 HIS A 2 -5.362 3.041 -3.607 1.00 4.24 N ATOM 15 CD2 HIS A 2 -4.544 2.090 -5.393 1.00 1.23 C ATOM 16 CE1 HIS A 2 -4.087 3.380 -3.681 1.00 10.41 C ATOM 17 NE2 HIS A 2 -3.568 2.816 -4.757 1.00 65.10 N ATOM 0 H HIS A 2 -8.760 0.016 -3.610 1.00 2.23 H new ATOM 0 HA HIS A 2 -6.869 -0.234 -5.877 1.00 24.53 H new ATOM 0 HB2 HIS A 2 -7.437 2.022 -5.841 1.00 22.31 H new ATOM 0 HB3 HIS A 2 -7.717 2.042 -4.111 1.00 22.31 H new ATOM 0 HD1 HIS A 2 -6.009 3.336 -2.876 1.00 4.24 H new ATOM 0 HD2 HIS A 2 -4.426 1.516 -6.300 1.00 1.23 H new ATOM 0 HE1 HIS A 2 -3.559 4.011 -2.981 1.00 10.41 H new ATOM 24 N CYS A 3 -4.888 -0.787 -4.457 1.00 53.14 N ATOM 25 CA CYS A 3 -3.800 -1.322 -3.648 1.00 3.31 C ATOM 26 C CYS A 3 -2.444 -0.940 -4.237 1.00 30.32 C ATOM 27 O CYS A 3 -2.248 -0.989 -5.451 1.00 30.35 O ATOM 28 CB CYS A 3 -3.914 -2.845 -3.548 1.00 4.45 C ATOM 29 SG CYS A 3 -5.344 -3.421 -2.576 1.00 44.31 S ATOM 0 H CYS A 3 -4.684 -0.734 -5.455 1.00 53.14 H new ATOM 0 HA CYS A 3 -3.877 -0.891 -2.650 1.00 3.31 H new ATOM 0 HB2 CYS A 3 -3.980 -3.261 -4.553 1.00 4.45 H new ATOM 0 HB3 CYS A 3 -3.001 -3.238 -3.100 1.00 4.45 H new ATOM 33 N ILE A 4 -1.513 -0.562 -3.368 1.00 21.43 N ATOM 34 CA ILE A 4 -0.177 -0.174 -3.802 1.00 30.10 C ATOM 35 C ILE A 4 0.871 -0.556 -2.762 1.00 11.05 C ATOM 36 O ILE A 4 0.542 -0.838 -1.610 1.00 71.41 O ATOM 37 CB ILE A 4 -0.090 1.340 -4.069 1.00 21.13 C ATOM 38 CG1 ILE A 4 -0.737 2.120 -2.923 1.00 34.40 C ATOM 39 CG2 ILE A 4 -0.755 1.682 -5.394 1.00 14.52 C ATOM 40 CD1 ILE A 4 -0.583 3.620 -3.050 1.00 51.44 C ATOM 0 H ILE A 4 -1.659 -0.516 -2.360 1.00 21.43 H new ATOM 0 HA ILE A 4 0.022 -0.711 -4.730 1.00 30.10 H new ATOM 0 HB ILE A 4 0.960 1.625 -4.128 1.00 21.13 H new ATOM 0 HG12 ILE A 4 -1.798 1.874 -2.881 1.00 34.40 H new ATOM 0 HG13 ILE A 4 -0.297 1.796 -1.980 1.00 34.40 H new ATOM 0 HG21 ILE A 4 -0.686 2.756 -5.569 1.00 14.52 H new ATOM 0 HG22 ILE A 4 -0.253 1.149 -6.201 1.00 14.52 H new ATOM 0 HG23 ILE A 4 -1.804 1.387 -5.362 1.00 14.52 H new ATOM 0 HD11 ILE A 4 -1.066 4.108 -2.203 1.00 51.44 H new ATOM 0 HD12 ILE A 4 0.476 3.877 -3.062 1.00 51.44 H new ATOM 0 HD13 ILE A 4 -1.048 3.956 -3.976 1.00 51.44 H new ATOM 51 N GLN A 5 2.133 -0.562 -3.176 1.00 12.43 N ATOM 52 CA GLN A 5 3.230 -0.908 -2.279 1.00 23.23 C ATOM 53 C GLN A 5 3.911 0.347 -1.743 1.00 3.15 C ATOM 54 O GLN A 5 4.076 1.333 -2.462 1.00 4.23 O ATOM 55 CB GLN A 5 4.252 -1.786 -3.004 1.00 71.41 C ATOM 56 CG GLN A 5 4.977 -1.070 -4.133 1.00 4.22 C ATOM 57 CD GLN A 5 6.162 -1.859 -4.656 1.00 32.34 C ATOM 58 OE1 GLN A 5 7.151 -2.056 -3.949 1.00 71.10 O ATOM 59 NE2 GLN A 5 6.068 -2.313 -5.900 1.00 52.44 N ATOM 0 H GLN A 5 2.422 -0.331 -4.127 1.00 12.43 H new ATOM 0 HA GLN A 5 2.816 -1.463 -1.437 1.00 23.23 H new ATOM 0 HB2 GLN A 5 4.986 -2.146 -2.283 1.00 71.41 H new ATOM 0 HB3 GLN A 5 3.745 -2.662 -3.407 1.00 71.41 H new ATOM 0 HG2 GLN A 5 4.279 -0.886 -4.949 1.00 4.22 H new ATOM 0 HG3 GLN A 5 5.320 -0.097 -3.781 1.00 4.22 H new ATOM 0 HE21 GLN A 5 5.229 -2.126 -6.449 1.00 52.44 H new ATOM 0 HE22 GLN A 5 6.835 -2.849 -6.307 1.00 52.44 H new ATOM 66 N VAL A 6 4.304 0.304 -0.474 1.00 4.10 N ATOM 67 CA VAL A 6 4.968 1.436 0.161 1.00 74.13 C ATOM 68 C VAL A 6 6.030 0.969 1.150 1.00 73.42 C ATOM 69 O VAL A 6 6.000 -0.159 1.643 1.00 32.53 O ATOM 70 CB VAL A 6 3.960 2.338 0.896 1.00 71.30 C ATOM 71 CG1 VAL A 6 3.290 3.295 -0.079 1.00 53.03 C ATOM 72 CG2 VAL A 6 2.924 1.496 1.623 1.00 12.01 C ATOM 0 H VAL A 6 4.174 -0.504 0.135 1.00 4.10 H new ATOM 0 HA VAL A 6 5.445 2.008 -0.635 1.00 74.13 H new ATOM 0 HB VAL A 6 4.500 2.929 1.636 1.00 71.30 H new ATOM 0 HG11 VAL A 6 2.581 3.925 0.458 1.00 53.03 H new ATOM 0 HG12 VAL A 6 4.046 3.922 -0.551 1.00 53.03 H new ATOM 0 HG13 VAL A 6 2.762 2.725 -0.844 1.00 53.03 H new ATOM 0 HG21 VAL A 6 2.220 2.150 2.137 1.00 12.01 H new ATOM 0 HG22 VAL A 6 2.387 0.878 0.903 1.00 12.01 H new ATOM 0 HG23 VAL A 6 3.422 0.855 2.351 1.00 12.01 H new ATOM 82 N PRO A 7 6.991 1.854 1.449 1.00 64.42 N ATOM 83 CA PRO A 7 8.081 1.553 2.383 1.00 15.54 C ATOM 84 C PRO A 7 7.595 1.449 3.825 1.00 45.34 C ATOM 85 O PRO A 7 6.704 2.176 4.260 1.00 1.11 O ATOM 86 CB PRO A 7 9.024 2.749 2.223 1.00 60.43 C ATOM 87 CG PRO A 7 8.151 3.859 1.746 1.00 4.41 C ATOM 88 CD PRO A 7 7.090 3.216 0.898 1.00 62.22 C ATOM 0 HA PRO A 7 8.548 0.592 2.169 1.00 15.54 H new ATOM 0 HB2 PRO A 7 9.506 3.002 3.167 1.00 60.43 H new ATOM 0 HB3 PRO A 7 9.818 2.534 1.508 1.00 60.43 H new ATOM 0 HG2 PRO A 7 7.708 4.395 2.585 1.00 4.41 H new ATOM 0 HG3 PRO A 7 8.724 4.586 1.170 1.00 4.41 H new ATOM 0 HD2 PRO A 7 6.141 3.748 0.969 1.00 62.22 H new ATOM 0 HD3 PRO A 7 7.370 3.204 -0.155 1.00 62.22 H new ATOM 93 N PRO A 8 8.195 0.520 4.585 1.00 43.14 N ATOM 94 CA PRO A 8 9.257 -0.355 4.077 1.00 13.10 C ATOM 95 C PRO A 8 8.737 -1.373 3.068 1.00 43.22 C ATOM 96 O PRO A 8 7.529 -1.557 2.923 1.00 15.25 O ATOM 97 CB PRO A 8 9.768 -1.059 5.335 1.00 60.21 C ATOM 98 CG PRO A 8 8.616 -1.031 6.279 1.00 42.20 C ATOM 99 CD PRO A 8 7.880 0.249 5.997 1.00 54.42 C ATOM 0 HA PRO A 8 10.026 0.204 3.544 1.00 13.10 H new ATOM 0 HB2 PRO A 8 10.078 -2.081 5.118 1.00 60.21 H new ATOM 0 HB3 PRO A 8 10.634 -0.545 5.752 1.00 60.21 H new ATOM 0 HG2 PRO A 8 7.968 -1.895 6.130 1.00 42.20 H new ATOM 0 HG3 PRO A 8 8.958 -1.065 7.313 1.00 42.20 H new ATOM 0 HD2 PRO A 8 6.807 0.139 6.155 1.00 54.42 H new ATOM 0 HD3 PRO A 8 8.217 1.057 6.646 1.00 54.42 H new ATOM 104 N MET A 9 9.658 -2.035 2.374 1.00 10.00 N ATOM 105 CA MET A 9 9.291 -3.037 1.381 1.00 53.41 C ATOM 106 C MET A 9 8.132 -3.896 1.877 1.00 74.14 C ATOM 107 O MET A 9 7.246 -4.265 1.107 1.00 14.20 O ATOM 108 CB MET A 9 10.493 -3.923 1.051 1.00 42.44 C ATOM 109 CG MET A 9 11.535 -3.237 0.183 1.00 53.11 C ATOM 110 SD MET A 9 11.195 -3.413 -1.580 1.00 23.10 S ATOM 111 CE MET A 9 12.838 -3.211 -2.263 1.00 34.30 C ATOM 0 H MET A 9 10.663 -1.895 2.481 1.00 10.00 H new ATOM 0 HA MET A 9 8.973 -2.517 0.477 1.00 53.41 H new ATOM 0 HB2 MET A 9 10.962 -4.246 1.981 1.00 42.44 H new ATOM 0 HB3 MET A 9 10.143 -4.821 0.542 1.00 42.44 H new ATOM 0 HG2 MET A 9 11.574 -2.178 0.438 1.00 53.11 H new ATOM 0 HG3 MET A 9 12.518 -3.654 0.403 1.00 53.11 H new ATOM 0 HE1 MET A 9 12.793 -3.294 -3.349 1.00 34.30 H new ATOM 0 HE2 MET A 9 13.227 -2.230 -1.990 1.00 34.30 H new ATOM 0 HE3 MET A 9 13.495 -3.985 -1.866 1.00 34.30 H new ATOM 119 N ALA A 10 8.147 -4.212 3.168 1.00 30.21 N ATOM 120 CA ALA A 10 7.096 -5.026 3.766 1.00 50.11 C ATOM 121 C ALA A 10 5.950 -4.157 4.276 1.00 12.21 C ATOM 122 O ALA A 10 5.745 -4.026 5.483 1.00 41.02 O ATOM 123 CB ALA A 10 7.663 -5.872 4.897 1.00 13.42 C ATOM 0 H ALA A 10 8.875 -3.917 3.819 1.00 30.21 H new ATOM 0 HA ALA A 10 6.700 -5.687 2.995 1.00 50.11 H new ATOM 0 HB1 ALA A 10 6.867 -6.475 5.335 1.00 13.42 H new ATOM 0 HB2 ALA A 10 8.442 -6.527 4.506 1.00 13.42 H new ATOM 0 HB3 ALA A 10 8.087 -5.221 5.661 1.00 13.42 H new ATOM 129 N THR A 11 5.206 -3.562 3.348 1.00 4.44 N ATOM 130 CA THR A 11 4.084 -2.704 3.703 1.00 21.20 C ATOM 131 C THR A 11 3.168 -2.473 2.507 1.00 24.20 C ATOM 132 O THR A 11 3.454 -1.642 1.646 1.00 60.05 O ATOM 133 CB THR A 11 4.565 -1.342 4.237 1.00 31.00 C ATOM 134 OG1 THR A 11 5.835 -1.489 4.881 1.00 50.23 O ATOM 135 CG2 THR A 11 3.559 -0.759 5.218 1.00 32.35 C ATOM 0 H THR A 11 5.361 -3.659 2.345 1.00 4.44 H new ATOM 0 HA THR A 11 3.529 -3.218 4.488 1.00 21.20 H new ATOM 0 HB THR A 11 4.663 -0.660 3.392 1.00 31.00 H new ATOM 0 HG1 THR A 11 6.550 -1.413 4.215 1.00 50.23 H new ATOM 0 HG21 THR A 11 3.921 0.203 5.581 1.00 32.35 H new ATOM 0 HG22 THR A 11 2.601 -0.621 4.717 1.00 32.35 H new ATOM 0 HG23 THR A 11 3.434 -1.441 6.059 1.00 32.35 H new ATOM 143 N GLU A 12 2.066 -3.214 2.460 1.00 33.41 N ATOM 144 CA GLU A 12 1.107 -3.089 1.367 1.00 50.52 C ATOM 145 C GLU A 12 -0.188 -2.442 1.849 1.00 21.23 C ATOM 146 O GLU A 12 -0.901 -3.004 2.683 1.00 43.13 O ATOM 147 CB GLU A 12 0.810 -4.462 0.761 1.00 73.25 C ATOM 148 CG GLU A 12 1.931 -4.995 -0.117 1.00 31.40 C ATOM 149 CD GLU A 12 1.427 -5.902 -1.222 1.00 32.43 C ATOM 150 OE1 GLU A 12 0.414 -5.549 -1.861 1.00 71.42 O ATOM 151 OE2 GLU A 12 2.041 -6.965 -1.446 1.00 43.44 O ATOM 0 H GLU A 12 1.814 -3.907 3.165 1.00 33.41 H new ATOM 0 HA GLU A 12 1.548 -2.450 0.602 1.00 50.52 H new ATOM 0 HB2 GLU A 12 0.621 -5.172 1.566 1.00 73.25 H new ATOM 0 HB3 GLU A 12 -0.104 -4.399 0.171 1.00 73.25 H new ATOM 0 HG2 GLU A 12 2.471 -4.157 -0.558 1.00 31.40 H new ATOM 0 HG3 GLU A 12 2.642 -5.543 0.501 1.00 31.40 H new ATOM 156 N ILE A 13 -0.484 -1.260 1.323 1.00 63.45 N ATOM 157 CA ILE A 13 -1.693 -0.538 1.700 1.00 72.14 C ATOM 158 C ILE A 13 -2.810 -0.767 0.686 1.00 12.22 C ATOM 159 O ILE A 13 -2.582 -0.726 -0.524 1.00 23.42 O ATOM 160 CB ILE A 13 -1.430 0.975 1.822 1.00 33.14 C ATOM 161 CG1 ILE A 13 -0.792 1.509 0.538 1.00 31.30 C ATOM 162 CG2 ILE A 13 -0.539 1.262 3.022 1.00 31.15 C ATOM 163 CD1 ILE A 13 -0.624 3.012 0.529 1.00 54.33 C ATOM 0 H ILE A 13 0.096 -0.781 0.634 1.00 63.45 H new ATOM 0 HA ILE A 13 -2.001 -0.925 2.671 1.00 72.14 H new ATOM 0 HB ILE A 13 -2.382 1.484 1.971 1.00 33.14 H new ATOM 0 HG12 ILE A 13 0.183 1.041 0.404 1.00 31.30 H new ATOM 0 HG13 ILE A 13 -1.406 1.215 -0.313 1.00 31.30 H new ATOM 0 HG21 ILE A 13 -0.362 2.335 3.095 1.00 31.15 H new ATOM 0 HG22 ILE A 13 -1.029 0.912 3.931 1.00 31.15 H new ATOM 0 HG23 ILE A 13 0.413 0.745 2.901 1.00 31.15 H new ATOM 0 HD11 ILE A 13 -0.166 3.321 -0.411 1.00 54.33 H new ATOM 0 HD12 ILE A 13 -1.599 3.488 0.631 1.00 54.33 H new ATOM 0 HD13 ILE A 13 0.015 3.312 1.360 1.00 54.33 H new ATOM 174 N CYS A 14 -4.016 -1.008 1.187 1.00 71.43 N ATOM 175 CA CYS A 14 -5.170 -1.244 0.327 1.00 42.22 C ATOM 176 C CYS A 14 -6.323 -0.317 0.698 1.00 20.52 C ATOM 177 O CYS A 14 -6.871 -0.401 1.797 1.00 14.22 O ATOM 178 CB CYS A 14 -5.619 -2.703 0.428 1.00 5.45 C ATOM 179 SG CYS A 14 -4.758 -3.828 -0.715 1.00 73.42 S ATOM 0 H CYS A 14 -4.220 -1.045 2.186 1.00 71.43 H new ATOM 0 HA CYS A 14 -4.875 -1.033 -0.701 1.00 42.22 H new ATOM 0 HB2 CYS A 14 -5.462 -3.050 1.449 1.00 5.45 H new ATOM 0 HB3 CYS A 14 -6.690 -2.756 0.235 1.00 5.45 H new ATOM 183 N PHE A 15 -6.687 0.566 -0.227 1.00 23.14 N ATOM 184 CA PHE A 15 -7.774 1.510 0.003 1.00 61.42 C ATOM 185 C PHE A 15 -9.128 0.807 -0.070 1.00 54.42 C ATOM 186 O PHE A 15 -9.212 -0.363 -0.441 1.00 63.11 O ATOM 187 CB PHE A 15 -7.720 2.643 -1.022 1.00 74.24 C ATOM 188 CG PHE A 15 -6.896 3.817 -0.574 1.00 23.41 C ATOM 189 CD1 PHE A 15 -5.524 3.699 -0.419 1.00 12.03 C ATOM 190 CD2 PHE A 15 -7.494 5.038 -0.308 1.00 0.24 C ATOM 191 CE1 PHE A 15 -4.765 4.777 -0.006 1.00 41.02 C ATOM 192 CE2 PHE A 15 -6.739 6.121 0.107 1.00 63.33 C ATOM 193 CZ PHE A 15 -5.372 5.990 0.256 1.00 64.52 C ATOM 0 H PHE A 15 -6.245 0.647 -1.143 1.00 23.14 H new ATOM 0 HA PHE A 15 -7.654 1.928 1.002 1.00 61.42 H new ATOM 0 HB2 PHE A 15 -7.312 2.258 -1.956 1.00 74.24 H new ATOM 0 HB3 PHE A 15 -8.735 2.981 -1.233 1.00 74.24 H new ATOM 0 HD1 PHE A 15 -5.043 2.754 -0.623 1.00 12.03 H new ATOM 0 HD2 PHE A 15 -8.562 5.146 -0.426 1.00 0.24 H new ATOM 0 HE1 PHE A 15 -3.697 4.671 0.112 1.00 41.02 H new ATOM 0 HE2 PHE A 15 -7.218 7.067 0.314 1.00 63.33 H new ATOM 0 HZ PHE A 15 -4.779 6.834 0.577 1.00 64.52 H new ATOM 202 N SER A 16 -10.183 1.532 0.286 1.00 2.43 N ATOM 203 CA SER A 16 -11.532 0.979 0.266 1.00 60.40 C ATOM 204 C SER A 16 -12.147 1.096 -1.126 1.00 62.00 C ATOM 205 O SER A 16 -13.294 0.708 -1.345 1.00 2.31 O ATOM 206 CB SER A 16 -12.416 1.695 1.288 1.00 34.25 C ATOM 207 OG SER A 16 -11.700 1.966 2.481 1.00 70.22 O ATOM 0 H SER A 16 -10.130 2.504 0.592 1.00 2.43 H new ATOM 0 HA SER A 16 -11.468 -0.077 0.529 1.00 60.40 H new ATOM 0 HB2 SER A 16 -12.787 2.628 0.863 1.00 34.25 H new ATOM 0 HB3 SER A 16 -13.287 1.080 1.515 1.00 34.25 H new ATOM 0 HG SER A 16 -12.287 2.426 3.117 1.00 70.22 H new ATOM 212 N ASP A 17 -11.373 1.634 -2.063 1.00 55.11 N ATOM 213 CA ASP A 17 -11.840 1.804 -3.434 1.00 3.12 C ATOM 214 C ASP A 17 -11.123 0.840 -4.374 1.00 42.44 C ATOM 215 O ASP A 17 -10.876 1.160 -5.538 1.00 34.14 O ATOM 216 CB ASP A 17 -11.620 3.244 -3.895 1.00 64.24 C ATOM 217 CG ASP A 17 -10.169 3.531 -4.227 1.00 1.54 C ATOM 218 OD1 ASP A 17 -9.377 3.754 -3.285 1.00 72.12 O ATOM 219 OD2 ASP A 17 -9.824 3.534 -5.426 1.00 43.15 O ATOM 0 H ASP A 17 -10.420 1.959 -1.898 1.00 55.11 H new ATOM 0 HA ASP A 17 -12.907 1.583 -3.459 1.00 3.12 H new ATOM 0 HB2 ASP A 17 -12.236 3.439 -4.773 1.00 64.24 H new ATOM 0 HB3 ASP A 17 -11.953 3.927 -3.114 1.00 64.24 H new TER 223 ASP A 17