USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 233 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 0 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 HIS : no HD1:sc= -0.191 X(o=-0.19,f=-0.0011) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0316 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.715 K(o=-0.71,f=-3.9!) USER MOD Single : A 16 ASN : amide:sc= -5.07! C(o=-5.1!,f=-6.6!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 97:sc= 0.709 USER MOD Single : A 30 LYS NZ :NH3+ 149:sc= 2.11 (180deg=0.738) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 0 -18.831 4.933 1.971 1.00 0.00 N ATOM 2 CA GLY A 0 -19.285 6.267 2.320 1.00 0.00 C ATOM 3 C GLY A 0 -18.138 7.197 2.664 1.00 0.00 C ATOM 4 O GLY A 0 -17.845 8.135 1.922 1.00 0.00 O ATOM 0 H1 GLY A 0 -19.651 4.335 1.744 1.00 0.00 H new ATOM 0 H2 GLY A 0 -18.202 4.986 1.145 1.00 0.00 H new ATOM 0 H3 GLY A 0 -18.314 4.521 2.774 1.00 0.00 H new ATOM 0 HA2 GLY A 0 -19.850 6.685 1.487 1.00 0.00 H new ATOM 0 HA3 GLY A 0 -19.966 6.205 3.169 1.00 0.00 H new ATOM 8 N HIS A 1 -17.489 6.940 3.796 1.00 0.00 N ATOM 9 CA HIS A 1 -16.369 7.763 4.238 1.00 0.00 C ATOM 10 C HIS A 1 -15.126 6.909 4.469 1.00 0.00 C ATOM 11 O HIS A 1 -14.001 7.403 4.403 1.00 0.00 O ATOM 12 CB HIS A 1 -16.734 8.510 5.521 1.00 0.00 C ATOM 13 CG HIS A 1 -17.796 9.548 5.329 1.00 0.00 C ATOM 14 ND1 HIS A 1 -17.595 10.888 5.584 1.00 0.00 N ATOM 15 CD2 HIS A 1 -19.076 9.436 4.901 1.00 0.00 C ATOM 16 CE1 HIS A 1 -18.705 11.555 5.323 1.00 0.00 C ATOM 17 NE2 HIS A 1 -19.619 10.696 4.906 1.00 0.00 N ATOM 0 H HIS A 1 -17.719 6.169 4.423 1.00 0.00 H new ATOM 0 HA HIS A 1 -16.150 8.488 3.454 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -17.072 7.790 6.267 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -15.839 8.987 5.921 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -19.576 8.524 4.610 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -18.842 12.621 5.432 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -20.573 10.932 4.632 1.00 0.00 H new ATOM 25 N MET A 2 -15.338 5.625 4.741 1.00 0.00 N ATOM 26 CA MET A 2 -14.233 4.703 4.980 1.00 0.00 C ATOM 27 C MET A 2 -14.354 3.468 4.094 1.00 0.00 C ATOM 28 O MET A 2 -15.397 3.227 3.487 1.00 0.00 O ATOM 29 CB MET A 2 -14.199 4.287 6.452 1.00 0.00 C ATOM 30 CG MET A 2 -15.555 3.872 6.998 1.00 0.00 C ATOM 31 SD MET A 2 -16.593 5.283 7.428 1.00 0.00 S ATOM 32 CE MET A 2 -18.221 4.623 7.085 1.00 0.00 C ATOM 0 H MET A 2 -16.263 5.200 4.801 1.00 0.00 H new ATOM 0 HA MET A 2 -13.304 5.216 4.732 1.00 0.00 H new ATOM 0 HB2 MET A 2 -13.500 3.459 6.571 1.00 0.00 H new ATOM 0 HB3 MET A 2 -13.815 5.116 7.047 1.00 0.00 H new ATOM 0 HG2 MET A 2 -16.069 3.260 6.257 1.00 0.00 H new ATOM 0 HG3 MET A 2 -15.412 3.249 7.881 1.00 0.00 H new ATOM 0 HE1 MET A 2 -18.974 5.380 7.303 1.00 0.00 H new ATOM 0 HE2 MET A 2 -18.285 4.339 6.034 1.00 0.00 H new ATOM 0 HE3 MET A 2 -18.397 3.747 7.709 1.00 0.00 H new ATOM 42 N VAL A 3 -13.280 2.688 4.023 1.00 0.00 N ATOM 43 CA VAL A 3 -13.266 1.477 3.211 1.00 0.00 C ATOM 44 C VAL A 3 -13.135 0.233 4.083 1.00 0.00 C ATOM 45 O VAL A 3 -13.216 -0.893 3.590 1.00 0.00 O ATOM 46 CB VAL A 3 -12.112 1.499 2.191 1.00 0.00 C ATOM 47 CG1 VAL A 3 -12.391 0.533 1.050 1.00 0.00 C ATOM 48 CG2 VAL A 3 -11.893 2.910 1.665 1.00 0.00 C ATOM 0 H VAL A 3 -12.408 2.873 4.518 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.214 1.444 2.675 1.00 0.00 H new ATOM 0 HB VAL A 3 -11.199 1.178 2.693 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.565 0.562 0.339 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -12.494 -0.477 1.446 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -13.314 0.821 0.546 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -11.074 2.907 0.946 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.802 3.262 1.178 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -11.645 3.573 2.494 1.00 0.00 H new ATOM 58 N ILE A 4 -12.933 0.443 5.379 1.00 0.00 N ATOM 59 CA ILE A 4 -12.793 -0.661 6.319 1.00 0.00 C ATOM 60 C ILE A 4 -11.732 -1.652 5.849 1.00 0.00 C ATOM 61 O ILE A 4 -11.890 -2.863 5.997 1.00 0.00 O ATOM 62 CB ILE A 4 -14.126 -1.408 6.514 1.00 0.00 C ATOM 63 CG1 ILE A 4 -15.291 -0.416 6.549 1.00 0.00 C ATOM 64 CG2 ILE A 4 -14.089 -2.235 7.790 1.00 0.00 C ATOM 65 CD1 ILE A 4 -16.613 -1.050 6.920 1.00 0.00 C ATOM 0 H ILE A 4 -12.863 1.368 5.802 1.00 0.00 H new ATOM 0 HA ILE A 4 -12.486 -0.227 7.271 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.273 -2.084 5.671 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -15.063 0.375 7.264 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -15.385 0.056 5.571 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -15.038 -2.757 7.913 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -13.280 -2.963 7.728 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.922 -1.579 8.644 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -17.393 -0.289 6.925 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -16.864 -1.821 6.192 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -16.536 -1.498 7.911 1.00 0.00 H new ATOM 77 N GLY A 5 -10.650 -1.127 5.283 1.00 0.00 N ATOM 78 CA GLY A 5 -9.577 -1.979 4.802 1.00 0.00 C ATOM 79 C GLY A 5 -8.246 -1.258 4.744 1.00 0.00 C ATOM 80 O GLY A 5 -8.169 -0.112 4.299 1.00 0.00 O ATOM 0 H GLY A 5 -10.497 -0.128 5.149 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -9.488 -2.848 5.454 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.829 -2.350 3.809 1.00 0.00 H new ATOM 84 N THR A 6 -7.191 -1.928 5.197 1.00 0.00 N ATOM 85 CA THR A 6 -5.855 -1.344 5.198 1.00 0.00 C ATOM 86 C THR A 6 -4.826 -2.326 5.745 1.00 0.00 C ATOM 87 O THR A 6 -5.143 -3.172 6.581 1.00 0.00 O ATOM 88 CB THR A 6 -5.810 -0.050 6.033 1.00 0.00 C ATOM 89 OG1 THR A 6 -6.783 -0.109 7.081 1.00 0.00 O ATOM 90 CG2 THR A 6 -6.071 1.168 5.160 1.00 0.00 C ATOM 0 H THR A 6 -7.236 -2.877 5.568 1.00 0.00 H new ATOM 0 HA THR A 6 -5.611 -1.108 4.162 1.00 0.00 H new ATOM 0 HB THR A 6 -4.814 0.041 6.467 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.747 0.717 7.608 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.034 2.069 5.772 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.311 1.227 4.381 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.056 1.082 4.700 1.00 0.00 H new ATOM 98 N TRP A 7 -3.592 -2.207 5.268 1.00 0.00 N ATOM 99 CA TRP A 7 -2.515 -3.086 5.710 1.00 0.00 C ATOM 100 C TRP A 7 -1.344 -2.277 6.258 1.00 0.00 C ATOM 101 O TRP A 7 -0.946 -1.270 5.675 1.00 0.00 O ATOM 102 CB TRP A 7 -2.042 -3.970 4.555 1.00 0.00 C ATOM 103 CG TRP A 7 -1.775 -3.207 3.293 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.703 -2.693 2.434 1.00 0.00 C ATOM 105 CD2 TRP A 7 -0.494 -2.874 2.749 1.00 0.00 C ATOM 106 NE1 TRP A 7 -2.077 -2.059 1.388 1.00 0.00 N ATOM 107 CE2 TRP A 7 -0.721 -2.156 1.559 1.00 0.00 C ATOM 108 CE3 TRP A 7 0.824 -3.110 3.152 1.00 0.00 C ATOM 109 CZ2 TRP A 7 0.320 -1.675 0.769 1.00 0.00 C ATOM 110 CZ3 TRP A 7 1.856 -2.632 2.368 1.00 0.00 C ATOM 111 CH2 TRP A 7 1.600 -1.921 1.187 1.00 0.00 C ATOM 0 H TRP A 7 -3.312 -1.512 4.576 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.902 -3.720 6.508 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.133 -4.491 4.855 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.796 -4.732 4.358 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.773 -2.773 2.558 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.545 -1.592 0.611 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.031 -3.656 4.060 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.124 -1.127 -0.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 2.878 -2.809 2.670 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.429 -1.560 0.596 1.00 0.00 H new ATOM 122 N ASP A 8 -0.797 -2.724 7.383 1.00 0.00 N ATOM 123 CA ASP A 8 0.330 -2.042 8.009 1.00 0.00 C ATOM 124 C ASP A 8 1.655 -2.601 7.500 1.00 0.00 C ATOM 125 O ASP A 8 1.729 -3.749 7.061 1.00 0.00 O ATOM 126 CB ASP A 8 0.256 -2.181 9.531 1.00 0.00 C ATOM 127 CG ASP A 8 -1.172 -2.257 10.037 1.00 0.00 C ATOM 128 OD1 ASP A 8 -2.020 -1.489 9.538 1.00 0.00 O ATOM 129 OD2 ASP A 8 -1.441 -3.086 10.932 1.00 0.00 O ATOM 0 H ASP A 8 -1.116 -3.556 7.880 1.00 0.00 H new ATOM 0 HA ASP A 8 0.276 -0.986 7.744 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.795 -3.077 9.838 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.758 -1.332 9.995 1.00 0.00 H new ATOM 134 N CYS A 9 2.699 -1.781 7.559 1.00 0.00 N ATOM 135 CA CYS A 9 4.021 -2.192 7.103 1.00 0.00 C ATOM 136 C CYS A 9 4.747 -2.986 8.185 1.00 0.00 C ATOM 137 O CYS A 9 4.341 -2.988 9.346 1.00 0.00 O ATOM 138 CB CYS A 9 4.850 -0.967 6.710 1.00 0.00 C ATOM 139 SG CYS A 9 6.274 -1.346 5.640 1.00 0.00 S ATOM 0 H CYS A 9 2.655 -0.827 7.918 1.00 0.00 H new ATOM 0 HA CYS A 9 3.895 -2.833 6.230 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.204 -0.253 6.198 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.209 -0.479 7.616 1.00 0.00 H new ATOM 144 N ASP A 10 5.824 -3.658 7.793 1.00 0.00 N ATOM 145 CA ASP A 10 6.608 -4.456 8.728 1.00 0.00 C ATOM 146 C ASP A 10 8.067 -4.008 8.735 1.00 0.00 C ATOM 147 O ASP A 10 8.891 -4.549 9.472 1.00 0.00 O ATOM 148 CB ASP A 10 6.520 -5.939 8.366 1.00 0.00 C ATOM 149 CG ASP A 10 7.097 -6.835 9.445 1.00 0.00 C ATOM 150 OD1 ASP A 10 6.932 -6.508 10.638 1.00 0.00 O ATOM 151 OD2 ASP A 10 7.712 -7.864 9.095 1.00 0.00 O ATOM 0 H ASP A 10 6.174 -3.666 6.835 1.00 0.00 H new ATOM 0 HA ASP A 10 6.196 -4.309 9.726 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.477 -6.207 8.195 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.052 -6.114 7.431 1.00 0.00 H new ATOM 156 N THR A 11 8.379 -3.015 7.908 1.00 0.00 N ATOM 157 CA THR A 11 9.737 -2.494 7.817 1.00 0.00 C ATOM 158 C THR A 11 9.808 -1.052 8.304 1.00 0.00 C ATOM 159 O THR A 11 10.588 -0.726 9.200 1.00 0.00 O ATOM 160 CB THR A 11 10.270 -2.564 6.373 1.00 0.00 C ATOM 161 OG1 THR A 11 10.631 -3.910 6.048 1.00 0.00 O ATOM 162 CG2 THR A 11 11.475 -1.652 6.196 1.00 0.00 C ATOM 0 H THR A 11 7.709 -2.555 7.291 1.00 0.00 H new ATOM 0 HA THR A 11 10.359 -3.120 8.457 1.00 0.00 H new ATOM 0 HB THR A 11 9.480 -2.229 5.701 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.967 -3.946 5.128 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.834 -1.718 5.169 1.00 0.00 H new ATOM 0 HG22 THR A 11 11.188 -0.623 6.414 1.00 0.00 H new ATOM 0 HG23 THR A 11 12.268 -1.960 6.878 1.00 0.00 H new ATOM 170 N CYS A 12 8.988 -0.191 7.710 1.00 0.00 N ATOM 171 CA CYS A 12 8.956 1.218 8.084 1.00 0.00 C ATOM 172 C CYS A 12 7.795 1.503 9.033 1.00 0.00 C ATOM 173 O CYS A 12 7.709 2.583 9.619 1.00 0.00 O ATOM 174 CB CYS A 12 8.838 2.095 6.837 1.00 0.00 C ATOM 175 SG CYS A 12 7.122 2.423 6.319 1.00 0.00 S ATOM 0 H CYS A 12 8.337 -0.445 6.967 1.00 0.00 H new ATOM 0 HA CYS A 12 9.888 1.453 8.598 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.337 3.045 7.026 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.369 1.614 6.016 1.00 0.00 H new ATOM 180 N LEU A 13 6.905 0.528 9.179 1.00 0.00 N ATOM 181 CA LEU A 13 5.750 0.673 10.057 1.00 0.00 C ATOM 182 C LEU A 13 4.839 1.798 9.575 1.00 0.00 C ATOM 183 O LEU A 13 5.003 2.954 9.966 1.00 0.00 O ATOM 184 CB LEU A 13 6.205 0.947 11.492 1.00 0.00 C ATOM 185 CG LEU A 13 7.502 0.265 11.926 1.00 0.00 C ATOM 186 CD1 LEU A 13 7.640 0.299 13.441 1.00 0.00 C ATOM 187 CD2 LEU A 13 7.547 -1.168 11.416 1.00 0.00 C ATOM 0 H LEU A 13 6.961 -0.371 8.701 1.00 0.00 H new ATOM 0 HA LEU A 13 5.187 -0.260 10.034 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.325 2.023 11.615 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.410 0.636 12.170 1.00 0.00 H new ATOM 0 HG LEU A 13 8.341 0.810 11.492 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.569 -0.191 13.733 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.653 1.334 13.782 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.797 -0.222 13.895 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.477 -1.638 11.734 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.702 -1.725 11.821 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.494 -1.169 10.327 1.00 0.00 H new ATOM 199 N VAL A 14 3.876 1.451 8.728 1.00 0.00 N ATOM 200 CA VAL A 14 2.935 2.431 8.196 1.00 0.00 C ATOM 201 C VAL A 14 1.737 1.747 7.548 1.00 0.00 C ATOM 202 O VAL A 14 1.876 0.704 6.909 1.00 0.00 O ATOM 203 CB VAL A 14 3.610 3.351 7.161 1.00 0.00 C ATOM 204 CG1 VAL A 14 3.144 3.005 5.755 1.00 0.00 C ATOM 205 CG2 VAL A 14 3.325 4.810 7.482 1.00 0.00 C ATOM 0 H VAL A 14 3.726 0.499 8.395 1.00 0.00 H new ATOM 0 HA VAL A 14 2.593 3.033 9.038 1.00 0.00 H new ATOM 0 HB VAL A 14 4.688 3.195 7.209 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.631 3.665 5.037 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.403 1.970 5.530 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.063 3.131 5.688 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.809 5.447 6.741 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.249 4.983 7.462 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.712 5.047 8.473 1.00 0.00 H new ATOM 215 N GLN A 15 0.560 2.341 7.716 1.00 0.00 N ATOM 216 CA GLN A 15 -0.662 1.789 7.146 1.00 0.00 C ATOM 217 C GLN A 15 -0.886 2.305 5.729 1.00 0.00 C ATOM 218 O GLN A 15 -0.607 3.466 5.431 1.00 0.00 O ATOM 219 CB GLN A 15 -1.864 2.142 8.025 1.00 0.00 C ATOM 220 CG GLN A 15 -1.761 1.602 9.442 1.00 0.00 C ATOM 221 CD GLN A 15 -1.035 2.549 10.377 1.00 0.00 C ATOM 222 OE1 GLN A 15 0.193 2.641 10.356 1.00 0.00 O ATOM 223 NE2 GLN A 15 -1.792 3.263 11.203 1.00 0.00 N ATOM 0 H GLN A 15 0.427 3.205 8.242 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.555 0.705 7.105 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.968 3.226 8.065 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.770 1.752 7.561 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.763 1.413 9.828 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.240 0.645 9.425 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.806 3.155 11.187 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.359 3.919 11.853 1.00 0.00 H new ATOM 232 N ASN A 16 -1.387 1.435 4.860 1.00 0.00 N ATOM 233 CA ASN A 16 -1.646 1.804 3.472 1.00 0.00 C ATOM 234 C ASN A 16 -2.954 1.189 2.981 1.00 0.00 C ATOM 235 O ASN A 16 -3.371 0.132 3.452 1.00 0.00 O ATOM 236 CB ASN A 16 -0.490 1.352 2.578 1.00 0.00 C ATOM 237 CG ASN A 16 0.838 1.346 3.309 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.783 2.028 2.909 1.00 0.00 O ATOM 239 ND2 ASN A 16 0.917 0.576 4.388 1.00 0.00 N ATOM 0 H ASN A 16 -1.622 0.470 5.091 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.733 2.889 3.421 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.697 0.351 2.199 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.423 2.013 1.714 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.785 0.533 4.921 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.109 0.028 4.683 1.00 0.00 H new ATOM 246 N LYS A 17 -3.596 1.860 2.031 1.00 0.00 N ATOM 247 CA LYS A 17 -4.855 1.381 1.472 1.00 0.00 C ATOM 248 C LYS A 17 -4.664 0.037 0.775 1.00 0.00 C ATOM 249 O LYS A 17 -3.631 -0.229 0.161 1.00 0.00 O ATOM 250 CB LYS A 17 -5.421 2.404 0.486 1.00 0.00 C ATOM 251 CG LYS A 17 -4.794 2.328 -0.896 1.00 0.00 C ATOM 252 CD LYS A 17 -5.593 3.123 -1.916 1.00 0.00 C ATOM 253 CE LYS A 17 -5.522 4.617 -1.638 1.00 0.00 C ATOM 254 NZ LYS A 17 -4.244 5.210 -2.119 1.00 0.00 N ATOM 0 H LYS A 17 -3.265 2.738 1.632 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.561 1.248 2.292 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.497 2.253 0.397 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.272 3.406 0.889 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.774 2.709 -0.855 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.733 1.287 -1.212 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.212 2.920 -2.917 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.633 2.798 -1.899 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.360 5.117 -2.124 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.623 4.792 -0.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.234 6.229 -1.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.445 4.751 -1.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.159 5.065 -3.145 1.00 0.00 H new ATOM 268 N PRO A 18 -5.685 -0.828 0.869 1.00 0.00 N ATOM 269 CA PRO A 18 -5.653 -2.158 0.252 1.00 0.00 C ATOM 270 C PRO A 18 -5.722 -2.092 -1.270 1.00 0.00 C ATOM 271 O PRO A 18 -5.525 -3.096 -1.953 1.00 0.00 O ATOM 272 CB PRO A 18 -6.904 -2.839 0.814 1.00 0.00 C ATOM 273 CG PRO A 18 -7.825 -1.718 1.154 1.00 0.00 C ATOM 274 CD PRO A 18 -6.947 -0.576 1.585 1.00 0.00 C ATOM 0 HA PRO A 18 -4.726 -2.688 0.472 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.352 -3.511 0.082 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.668 -3.438 1.694 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.434 -1.439 0.294 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.511 -2.005 1.951 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.378 0.387 1.313 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.801 -0.566 2.665 1.00 0.00 H new ATOM 282 N GLU A 19 -6.000 -0.902 -1.795 1.00 0.00 N ATOM 283 CA GLU A 19 -6.095 -0.707 -3.237 1.00 0.00 C ATOM 284 C GLU A 19 -4.725 -0.394 -3.834 1.00 0.00 C ATOM 285 O GLU A 19 -4.569 -0.321 -5.053 1.00 0.00 O ATOM 286 CB GLU A 19 -7.074 0.424 -3.558 1.00 0.00 C ATOM 287 CG GLU A 19 -8.248 0.502 -2.598 1.00 0.00 C ATOM 288 CD GLU A 19 -9.040 -0.790 -2.538 1.00 0.00 C ATOM 289 OE1 GLU A 19 -8.785 -1.682 -3.373 1.00 0.00 O ATOM 290 OE2 GLU A 19 -9.916 -0.908 -1.656 1.00 0.00 O ATOM 0 H GLU A 19 -6.163 -0.060 -1.244 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.463 -1.632 -3.680 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.538 1.373 -3.541 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.452 0.289 -4.571 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.881 0.746 -1.601 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.908 1.314 -2.902 1.00 0.00 H new ATOM 297 N ALA A 20 -3.736 -0.208 -2.965 1.00 0.00 N ATOM 298 CA ALA A 20 -2.380 0.097 -3.406 1.00 0.00 C ATOM 299 C ALA A 20 -1.591 -1.181 -3.675 1.00 0.00 C ATOM 300 O ALA A 20 -2.046 -2.280 -3.358 1.00 0.00 O ATOM 301 CB ALA A 20 -1.668 0.951 -2.368 1.00 0.00 C ATOM 0 H ALA A 20 -3.848 -0.263 -1.953 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.444 0.657 -4.339 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.657 1.171 -2.710 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.215 1.883 -2.227 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.622 0.411 -1.422 1.00 0.00 H new ATOM 307 N ILE A 21 -0.408 -1.027 -4.260 1.00 0.00 N ATOM 308 CA ILE A 21 0.443 -2.168 -4.572 1.00 0.00 C ATOM 309 C ILE A 21 1.700 -2.167 -3.710 1.00 0.00 C ATOM 310 O ILE A 21 2.339 -3.202 -3.520 1.00 0.00 O ATOM 311 CB ILE A 21 0.853 -2.177 -6.056 1.00 0.00 C ATOM 312 CG1 ILE A 21 -0.384 -2.309 -6.948 1.00 0.00 C ATOM 313 CG2 ILE A 21 1.832 -3.308 -6.329 1.00 0.00 C ATOM 314 CD1 ILE A 21 -1.197 -1.038 -7.047 1.00 0.00 C ATOM 0 H ILE A 21 -0.017 -0.123 -4.527 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.141 -3.064 -4.360 1.00 0.00 H new ATOM 0 HB ILE A 21 1.346 -1.233 -6.287 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.070 -2.609 -7.948 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.018 -3.107 -6.560 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.112 -3.301 -7.382 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.723 -3.174 -5.716 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.364 -4.261 -6.085 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.057 -1.206 -7.695 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.541 -0.748 -6.054 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.579 -0.242 -7.463 1.00 0.00 H new ATOM 326 N LYS A 22 2.052 -0.997 -3.187 1.00 0.00 N ATOM 327 CA LYS A 22 3.231 -0.859 -2.341 1.00 0.00 C ATOM 328 C LYS A 22 2.995 0.170 -1.241 1.00 0.00 C ATOM 329 O LYS A 22 1.964 0.843 -1.218 1.00 0.00 O ATOM 330 CB LYS A 22 4.443 -0.453 -3.182 1.00 0.00 C ATOM 331 CG LYS A 22 4.165 0.700 -4.131 1.00 0.00 C ATOM 332 CD LYS A 22 4.346 2.044 -3.444 1.00 0.00 C ATOM 333 CE LYS A 22 4.337 3.188 -4.446 1.00 0.00 C ATOM 334 NZ LYS A 22 2.952 3.571 -4.837 1.00 0.00 N ATOM 0 H LYS A 22 1.536 -0.130 -3.335 1.00 0.00 H new ATOM 0 HA LYS A 22 3.427 -1.824 -1.875 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.260 -0.176 -2.516 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.780 -1.314 -3.759 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.834 0.636 -4.989 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.148 0.620 -4.514 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.549 2.191 -2.715 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.287 2.049 -2.893 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.845 4.051 -4.016 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.898 2.897 -5.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.988 4.354 -5.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.475 2.755 -5.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.424 3.873 -3.993 1.00 0.00 H new ATOM 348 N CYS A 23 3.957 0.291 -0.331 1.00 0.00 N ATOM 349 CA CYS A 23 3.854 1.239 0.771 1.00 0.00 C ATOM 350 C CYS A 23 3.865 2.675 0.255 1.00 0.00 C ATOM 351 O CYS A 23 4.354 2.949 -0.841 1.00 0.00 O ATOM 352 CB CYS A 23 5.004 1.031 1.759 1.00 0.00 C ATOM 353 SG CYS A 23 4.593 1.465 3.480 1.00 0.00 S ATOM 0 H CYS A 23 4.817 -0.257 -0.336 1.00 0.00 H new ATOM 0 HA CYS A 23 2.908 1.063 1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.315 -0.013 1.723 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.857 1.629 1.438 1.00 0.00 H new ATOM 358 N VAL A 24 3.324 3.590 1.054 1.00 0.00 N ATOM 359 CA VAL A 24 3.273 4.998 0.680 1.00 0.00 C ATOM 360 C VAL A 24 4.283 5.815 1.478 1.00 0.00 C ATOM 361 O VAL A 24 4.211 7.043 1.516 1.00 0.00 O ATOM 362 CB VAL A 24 1.866 5.586 0.900 1.00 0.00 C ATOM 363 CG1 VAL A 24 1.646 5.912 2.369 1.00 0.00 C ATOM 364 CG2 VAL A 24 1.665 6.822 0.035 1.00 0.00 C ATOM 0 H VAL A 24 2.915 3.381 1.965 1.00 0.00 H new ATOM 0 HA VAL A 24 3.521 5.054 -0.380 1.00 0.00 H new ATOM 0 HB VAL A 24 1.129 4.839 0.605 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.647 6.326 2.504 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.745 5.003 2.962 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.388 6.641 2.695 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.666 7.225 0.203 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.409 7.575 0.297 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.776 6.553 -1.015 1.00 0.00 H new ATOM 374 N ALA A 25 5.225 5.125 2.113 1.00 0.00 N ATOM 375 CA ALA A 25 6.252 5.786 2.906 1.00 0.00 C ATOM 376 C ALA A 25 7.638 5.250 2.567 1.00 0.00 C ATOM 377 O ALA A 25 8.580 6.019 2.368 1.00 0.00 O ATOM 378 CB ALA A 25 5.966 5.612 4.391 1.00 0.00 C ATOM 0 H ALA A 25 5.297 4.108 2.093 1.00 0.00 H new ATOM 0 HA ALA A 25 6.233 6.849 2.665 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.742 6.111 4.972 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.996 6.050 4.629 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.955 4.550 4.637 1.00 0.00 H new ATOM 384 N CYS A 26 7.758 3.929 2.503 1.00 0.00 N ATOM 385 CA CYS A 26 9.030 3.289 2.189 1.00 0.00 C ATOM 386 C CYS A 26 8.995 2.662 0.799 1.00 0.00 C ATOM 387 O CYS A 26 10.025 2.254 0.265 1.00 0.00 O ATOM 388 CB CYS A 26 9.359 2.222 3.234 1.00 0.00 C ATOM 389 SG CYS A 26 8.409 0.679 3.047 1.00 0.00 S ATOM 0 H CYS A 26 6.989 3.279 2.665 1.00 0.00 H new ATOM 0 HA CYS A 26 9.807 4.054 2.203 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.423 1.990 3.178 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.174 2.632 4.227 1.00 0.00 H new ATOM 394 N GLU A 27 7.800 2.588 0.220 1.00 0.00 N ATOM 395 CA GLU A 27 7.630 2.009 -1.109 1.00 0.00 C ATOM 396 C GLU A 27 7.938 0.514 -1.093 1.00 0.00 C ATOM 397 O GLU A 27 8.671 0.010 -1.945 1.00 0.00 O ATOM 398 CB GLU A 27 8.537 2.717 -2.117 1.00 0.00 C ATOM 399 CG GLU A 27 8.645 4.216 -1.892 1.00 0.00 C ATOM 400 CD GLU A 27 9.916 4.804 -2.474 1.00 0.00 C ATOM 401 OE1 GLU A 27 9.894 5.209 -3.655 1.00 0.00 O ATOM 402 OE2 GLU A 27 10.931 4.858 -1.750 1.00 0.00 O ATOM 0 H GLU A 27 6.937 2.921 0.649 1.00 0.00 H new ATOM 0 HA GLU A 27 6.591 2.146 -1.408 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.533 2.278 -2.067 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.159 2.536 -3.123 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.783 4.710 -2.340 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.610 4.422 -0.822 1.00 0.00 H new ATOM 409 N THR A 28 7.371 -0.190 -0.119 1.00 0.00 N ATOM 410 CA THR A 28 7.584 -1.627 0.009 1.00 0.00 C ATOM 411 C THR A 28 6.562 -2.409 -0.807 1.00 0.00 C ATOM 412 O THR A 28 5.406 -2.011 -0.944 1.00 0.00 O ATOM 413 CB THR A 28 7.506 -2.078 1.480 1.00 0.00 C ATOM 414 OG1 THR A 28 8.822 -2.302 1.995 1.00 0.00 O ATOM 415 CG2 THR A 28 6.680 -3.349 1.612 1.00 0.00 C ATOM 0 H THR A 28 6.761 0.211 0.593 1.00 0.00 H new ATOM 0 HA THR A 28 8.584 -1.834 -0.373 1.00 0.00 H new ATOM 0 HB THR A 28 7.023 -1.288 2.054 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.122 -1.507 2.482 1.00 0.00 H new ATOM 0 HG21 THR A 28 6.639 -3.649 2.659 1.00 0.00 H new ATOM 0 HG22 THR A 28 5.669 -3.166 1.247 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.139 -4.144 1.025 1.00 0.00 H new ATOM 423 N PRO A 29 6.995 -3.552 -1.361 1.00 0.00 N ATOM 424 CA PRO A 29 6.132 -4.415 -2.173 1.00 0.00 C ATOM 425 C PRO A 29 5.062 -5.111 -1.339 1.00 0.00 C ATOM 426 O PRO A 29 5.370 -5.930 -0.473 1.00 0.00 O ATOM 427 CB PRO A 29 7.106 -5.441 -2.758 1.00 0.00 C ATOM 428 CG PRO A 29 8.240 -5.480 -1.793 1.00 0.00 C ATOM 429 CD PRO A 29 8.362 -4.087 -1.240 1.00 0.00 C ATOM 0 HA PRO A 29 5.583 -3.851 -2.927 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.637 -6.420 -2.858 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.442 -5.146 -3.752 1.00 0.00 H new ATOM 0 HG2 PRO A 29 8.051 -6.200 -0.997 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.162 -5.786 -2.287 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.701 -4.094 -0.204 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.078 -3.491 -1.806 1.00 0.00 H new ATOM 437 N LYS A 30 3.803 -4.783 -1.608 1.00 0.00 N ATOM 438 CA LYS A 30 2.685 -5.377 -0.884 1.00 0.00 C ATOM 439 C LYS A 30 2.678 -6.893 -1.045 1.00 0.00 C ATOM 440 O LYS A 30 2.996 -7.430 -2.107 1.00 0.00 O ATOM 441 CB LYS A 30 1.360 -4.794 -1.381 1.00 0.00 C ATOM 442 CG LYS A 30 0.138 -5.511 -0.835 1.00 0.00 C ATOM 443 CD LYS A 30 -1.025 -5.452 -1.811 1.00 0.00 C ATOM 444 CE LYS A 30 -2.033 -4.384 -1.414 1.00 0.00 C ATOM 445 NZ LYS A 30 -3.236 -4.403 -2.291 1.00 0.00 N ATOM 0 H LYS A 30 3.531 -4.108 -2.323 1.00 0.00 H new ATOM 0 HA LYS A 30 2.803 -5.142 0.174 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.308 -3.742 -1.102 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.340 -4.837 -2.470 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.388 -6.552 -0.628 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.157 -5.059 0.112 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.650 -5.245 -2.813 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.519 -6.423 -1.850 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.336 -4.538 -0.378 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.562 -3.403 -1.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.067 -4.094 -1.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.090 -3.759 -3.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.393 -5.368 -2.645 1.00 0.00 H new ATOM 459 N PRO A 31 2.305 -7.603 0.030 1.00 0.00 N ATOM 460 CA PRO A 31 2.246 -9.068 0.030 1.00 0.00 C ATOM 461 C PRO A 31 1.111 -9.602 -0.837 1.00 0.00 C ATOM 462 O PRO A 31 0.378 -10.485 -0.392 1.00 0.00 O ATOM 463 CB PRO A 31 2.001 -9.412 1.502 1.00 0.00 C ATOM 464 CG PRO A 31 1.336 -8.205 2.069 1.00 0.00 C ATOM 465 CD PRO A 31 1.912 -7.030 1.328 1.00 0.00 C ATOM 0 HA PRO A 31 3.152 -9.513 -0.382 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.370 -10.295 1.602 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.936 -9.628 2.019 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.255 -8.257 1.939 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.524 -8.122 3.139 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.179 -6.232 1.209 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.766 -6.603 1.854 1.00 0.00 H new TER 473 PRO A 31 HETATM 474 ZN ZN A 32 6.599 0.804 4.618 1.00 0.00 ZN