USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=6 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+ -130:sc= 0.0156 (180deg=0) USER MOD Single : A 1 HIS : no HD1:sc= -0.374 K(o=-0.37,f=-1.4!) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0254 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.28 K(o=-1.3,f=-6.9!) USER MOD Single : A 16 ASN : amide:sc= -4.45! C(o=-4.4!,f=-6.1!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.269) USER MOD Single : A 28 THR OG1 : rot 96:sc= 0.523 USER MOD Single : A 30 LYS NZ :NH3+ 144:sc= 2.2 (180deg=0.566) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 0 -15.950 8.161 11.740 1.00 0.00 N ATOM 2 CA GLY A 0 -16.336 9.079 10.684 1.00 0.00 C ATOM 3 C GLY A 0 -16.201 8.466 9.305 1.00 0.00 C ATOM 4 O GLY A 0 -16.414 7.266 9.127 1.00 0.00 O ATOM 0 H1 GLY A 0 -16.695 8.133 12.465 1.00 0.00 H new ATOM 0 H2 GLY A 0 -15.818 7.209 11.342 1.00 0.00 H new ATOM 0 H3 GLY A 0 -15.060 8.482 12.171 1.00 0.00 H new ATOM 0 HA2 GLY A 0 -17.368 9.393 10.839 1.00 0.00 H new ATOM 0 HA3 GLY A 0 -15.718 9.975 10.742 1.00 0.00 H new ATOM 8 N HIS A 1 -15.846 9.291 8.325 1.00 0.00 N ATOM 9 CA HIS A 1 -15.683 8.824 6.953 1.00 0.00 C ATOM 10 C HIS A 1 -14.245 8.385 6.697 1.00 0.00 C ATOM 11 O HIS A 1 -13.307 9.159 6.880 1.00 0.00 O ATOM 12 CB HIS A 1 -16.077 9.924 5.966 1.00 0.00 C ATOM 13 CG HIS A 1 -15.482 9.747 4.604 1.00 0.00 C ATOM 14 ND1 HIS A 1 -14.200 10.144 4.285 1.00 0.00 N ATOM 15 CD2 HIS A 1 -16.000 9.210 3.474 1.00 0.00 C ATOM 16 CE1 HIS A 1 -13.956 9.861 3.018 1.00 0.00 C ATOM 17 NE2 HIS A 1 -15.032 9.293 2.502 1.00 0.00 N ATOM 0 H HIS A 1 -15.666 10.286 8.456 1.00 0.00 H new ATOM 0 HA HIS A 1 -16.338 7.965 6.807 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -17.163 9.950 5.878 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -15.766 10.889 6.367 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -16.990 8.794 3.358 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -13.034 10.060 2.493 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -15.128 8.969 1.540 1.00 0.00 H new ATOM 25 N MET A 2 -14.080 7.136 6.270 1.00 0.00 N ATOM 26 CA MET A 2 -12.756 6.594 5.988 1.00 0.00 C ATOM 27 C MET A 2 -12.858 5.286 5.212 1.00 0.00 C ATOM 28 O MET A 2 -13.742 4.467 5.467 1.00 0.00 O ATOM 29 CB MET A 2 -11.985 6.369 7.291 1.00 0.00 C ATOM 30 CG MET A 2 -10.518 6.034 7.078 1.00 0.00 C ATOM 31 SD MET A 2 -9.504 7.498 6.798 1.00 0.00 S ATOM 32 CE MET A 2 -8.650 7.035 5.292 1.00 0.00 C ATOM 0 H MET A 2 -14.846 6.482 6.112 1.00 0.00 H new ATOM 0 HA MET A 2 -12.218 7.318 5.376 1.00 0.00 H new ATOM 0 HB2 MET A 2 -12.059 7.265 7.907 1.00 0.00 H new ATOM 0 HB3 MET A 2 -12.457 5.560 7.848 1.00 0.00 H new ATOM 0 HG2 MET A 2 -10.142 5.498 7.949 1.00 0.00 H new ATOM 0 HG3 MET A 2 -10.423 5.363 6.225 1.00 0.00 H new ATOM 0 HE1 MET A 2 -7.982 7.842 4.990 1.00 0.00 H new ATOM 0 HE2 MET A 2 -8.069 6.129 5.467 1.00 0.00 H new ATOM 0 HE3 MET A 2 -9.379 6.852 4.502 1.00 0.00 H new ATOM 42 N VAL A 3 -11.949 5.095 4.261 1.00 0.00 N ATOM 43 CA VAL A 3 -11.937 3.885 3.447 1.00 0.00 C ATOM 44 C VAL A 3 -11.915 2.635 4.320 1.00 0.00 C ATOM 45 O VAL A 3 -11.385 2.652 5.431 1.00 0.00 O ATOM 46 CB VAL A 3 -10.722 3.857 2.500 1.00 0.00 C ATOM 47 CG1 VAL A 3 -9.470 3.428 3.250 1.00 0.00 C ATOM 48 CG2 VAL A 3 -10.988 2.936 1.319 1.00 0.00 C ATOM 0 H VAL A 3 -11.211 5.762 4.035 1.00 0.00 H new ATOM 0 HA VAL A 3 -12.851 3.894 2.853 1.00 0.00 H new ATOM 0 HB VAL A 3 -10.559 4.864 2.116 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.622 3.414 2.565 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.271 4.131 4.059 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -9.618 2.431 3.664 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -10.119 2.928 0.661 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -11.178 1.926 1.681 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -11.858 3.293 0.768 1.00 0.00 H new ATOM 58 N ILE A 4 -12.494 1.554 3.810 1.00 0.00 N ATOM 59 CA ILE A 4 -12.539 0.294 4.542 1.00 0.00 C ATOM 60 C ILE A 4 -11.397 -0.626 4.127 1.00 0.00 C ATOM 61 O ILE A 4 -11.163 -0.846 2.939 1.00 0.00 O ATOM 62 CB ILE A 4 -13.878 -0.437 4.324 1.00 0.00 C ATOM 63 CG1 ILE A 4 -15.049 0.485 4.668 1.00 0.00 C ATOM 64 CG2 ILE A 4 -13.931 -1.705 5.162 1.00 0.00 C ATOM 65 CD1 ILE A 4 -15.510 1.337 3.505 1.00 0.00 C ATOM 0 H ILE A 4 -12.939 1.525 2.893 1.00 0.00 H new ATOM 0 HA ILE A 4 -12.437 0.541 5.599 1.00 0.00 H new ATOM 0 HB ILE A 4 -13.956 -0.716 3.273 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -15.885 -0.119 5.019 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.758 1.136 5.492 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -14.883 -2.210 4.997 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -13.114 -2.366 4.873 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.834 -1.448 6.217 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -16.343 1.965 3.822 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -14.687 1.968 3.167 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -15.832 0.693 2.687 1.00 0.00 H new ATOM 77 N GLY A 5 -10.686 -1.163 5.115 1.00 0.00 N ATOM 78 CA GLY A 5 -9.576 -2.054 4.831 1.00 0.00 C ATOM 79 C GLY A 5 -8.250 -1.325 4.763 1.00 0.00 C ATOM 80 O GLY A 5 -8.182 -0.182 4.310 1.00 0.00 O ATOM 0 H GLY A 5 -10.859 -0.997 6.106 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -9.525 -2.823 5.602 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.756 -2.563 3.884 1.00 0.00 H new ATOM 84 N THR A 6 -7.189 -1.985 5.216 1.00 0.00 N ATOM 85 CA THR A 6 -5.858 -1.393 5.207 1.00 0.00 C ATOM 86 C THR A 6 -4.818 -2.366 5.749 1.00 0.00 C ATOM 87 O THR A 6 -5.132 -3.232 6.567 1.00 0.00 O ATOM 88 CB THR A 6 -5.814 -0.097 6.039 1.00 0.00 C ATOM 89 OG1 THR A 6 -6.774 -0.163 7.100 1.00 0.00 O ATOM 90 CG2 THR A 6 -6.099 1.116 5.167 1.00 0.00 C ATOM 0 H THR A 6 -7.226 -2.932 5.594 1.00 0.00 H new ATOM 0 HA THR A 6 -5.625 -1.158 4.168 1.00 0.00 H new ATOM 0 HB THR A 6 -4.814 0.004 6.460 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.739 0.664 7.625 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.062 2.019 5.777 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.350 1.181 4.378 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.089 1.019 4.721 1.00 0.00 H new ATOM 98 N TRP A 7 -3.580 -2.218 5.291 1.00 0.00 N ATOM 99 CA TRP A 7 -2.494 -3.087 5.732 1.00 0.00 C ATOM 100 C TRP A 7 -1.329 -2.267 6.275 1.00 0.00 C ATOM 101 O TRP A 7 -0.928 -1.269 5.676 1.00 0.00 O ATOM 102 CB TRP A 7 -2.018 -3.969 4.577 1.00 0.00 C ATOM 103 CG TRP A 7 -1.761 -3.206 3.312 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.697 -2.693 2.461 1.00 0.00 C ATOM 105 CD2 TRP A 7 -0.485 -2.870 2.758 1.00 0.00 C ATOM 106 NE1 TRP A 7 -2.079 -2.060 1.410 1.00 0.00 N ATOM 107 CE2 TRP A 7 -0.722 -2.154 1.568 1.00 0.00 C ATOM 108 CE3 TRP A 7 0.836 -3.106 3.150 1.00 0.00 C ATOM 109 CZ2 TRP A 7 0.312 -1.673 0.771 1.00 0.00 C ATOM 110 CZ3 TRP A 7 1.861 -2.628 2.357 1.00 0.00 C ATOM 111 CH2 TRP A 7 1.595 -1.917 1.178 1.00 0.00 C ATOM 0 H TRP A 7 -3.303 -1.506 4.615 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.872 -3.723 6.533 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.104 -4.483 4.875 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.767 -4.737 4.384 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.766 -2.773 2.594 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.554 -1.595 0.637 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.051 -3.652 4.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.109 -1.126 -0.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 2.885 -2.805 2.650 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.418 -1.555 0.580 1.00 0.00 H new ATOM 122 N ASP A 8 -0.791 -2.693 7.412 1.00 0.00 N ATOM 123 CA ASP A 8 0.330 -1.998 8.036 1.00 0.00 C ATOM 124 C ASP A 8 1.660 -2.560 7.543 1.00 0.00 C ATOM 125 O ASP A 8 1.741 -3.716 7.124 1.00 0.00 O ATOM 126 CB ASP A 8 0.245 -2.114 9.558 1.00 0.00 C ATOM 127 CG ASP A 8 -1.169 -1.940 10.075 1.00 0.00 C ATOM 128 OD1 ASP A 8 -2.062 -2.684 9.617 1.00 0.00 O ATOM 129 OD2 ASP A 8 -1.384 -1.062 10.936 1.00 0.00 O ATOM 0 H ASP A 8 -1.113 -3.516 7.921 1.00 0.00 H new ATOM 0 HA ASP A 8 0.275 -0.946 7.756 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.624 -3.088 9.867 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.890 -1.362 10.013 1.00 0.00 H new ATOM 134 N CYS A 9 2.701 -1.736 7.595 1.00 0.00 N ATOM 135 CA CYS A 9 4.027 -2.149 7.152 1.00 0.00 C ATOM 136 C CYS A 9 4.759 -2.903 8.259 1.00 0.00 C ATOM 137 O CYS A 9 4.314 -2.928 9.407 1.00 0.00 O ATOM 138 CB CYS A 9 4.846 -0.931 6.723 1.00 0.00 C ATOM 139 SG CYS A 9 6.269 -1.330 5.656 1.00 0.00 S ATOM 0 H CYS A 9 2.652 -0.777 7.940 1.00 0.00 H new ATOM 0 HA CYS A 9 3.907 -2.817 6.299 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.194 -0.235 6.195 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.206 -0.417 7.614 1.00 0.00 H new ATOM 144 N ASP A 10 5.883 -3.516 7.906 1.00 0.00 N ATOM 145 CA ASP A 10 6.678 -4.270 8.868 1.00 0.00 C ATOM 146 C ASP A 10 8.141 -3.842 8.818 1.00 0.00 C ATOM 147 O ASP A 10 8.969 -4.328 9.590 1.00 0.00 O ATOM 148 CB ASP A 10 6.562 -5.770 8.593 1.00 0.00 C ATOM 149 CG ASP A 10 7.067 -6.611 9.749 1.00 0.00 C ATOM 150 OD1 ASP A 10 6.401 -6.630 10.805 1.00 0.00 O ATOM 151 OD2 ASP A 10 8.128 -7.252 9.597 1.00 0.00 O ATOM 0 H ASP A 10 6.265 -3.506 6.960 1.00 0.00 H new ATOM 0 HA ASP A 10 6.291 -4.061 9.865 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.520 -6.020 8.393 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.127 -6.016 7.694 1.00 0.00 H new ATOM 156 N THR A 11 8.455 -2.931 7.903 1.00 0.00 N ATOM 157 CA THR A 11 9.818 -2.439 7.750 1.00 0.00 C ATOM 158 C THR A 11 9.924 -0.974 8.159 1.00 0.00 C ATOM 159 O THR A 11 10.906 -0.559 8.775 1.00 0.00 O ATOM 160 CB THR A 11 10.311 -2.593 6.299 1.00 0.00 C ATOM 161 OG1 THR A 11 11.433 -3.483 6.254 1.00 0.00 O ATOM 162 CG2 THR A 11 10.705 -1.244 5.715 1.00 0.00 C ATOM 0 H THR A 11 7.783 -2.519 7.256 1.00 0.00 H new ATOM 0 HA THR A 11 10.447 -3.042 8.405 1.00 0.00 H new ATOM 0 HB THR A 11 9.496 -3.005 5.704 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.739 -3.577 5.328 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.050 -1.378 4.690 1.00 0.00 H new ATOM 0 HG22 THR A 11 9.842 -0.578 5.723 1.00 0.00 H new ATOM 0 HG23 THR A 11 11.506 -0.808 6.313 1.00 0.00 H new ATOM 170 N CYS A 12 8.906 -0.193 7.811 1.00 0.00 N ATOM 171 CA CYS A 12 8.883 1.226 8.141 1.00 0.00 C ATOM 172 C CYS A 12 7.687 1.560 9.029 1.00 0.00 C ATOM 173 O CYS A 12 7.514 2.702 9.453 1.00 0.00 O ATOM 174 CB CYS A 12 8.835 2.068 6.865 1.00 0.00 C ATOM 175 SG CYS A 12 7.149 2.441 6.283 1.00 0.00 S ATOM 0 H CYS A 12 8.086 -0.520 7.300 1.00 0.00 H new ATOM 0 HA CYS A 12 9.796 1.460 8.688 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.363 3.005 7.041 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.373 1.543 6.075 1.00 0.00 H new ATOM 180 N LEU A 13 6.863 0.554 9.305 1.00 0.00 N ATOM 181 CA LEU A 13 5.683 0.738 10.141 1.00 0.00 C ATOM 182 C LEU A 13 4.802 1.859 9.600 1.00 0.00 C ATOM 183 O LEU A 13 4.993 3.029 9.931 1.00 0.00 O ATOM 184 CB LEU A 13 6.098 1.050 11.580 1.00 0.00 C ATOM 185 CG LEU A 13 7.360 0.349 12.083 1.00 0.00 C ATOM 186 CD1 LEU A 13 8.007 1.150 13.200 1.00 0.00 C ATOM 187 CD2 LEU A 13 7.034 -1.061 12.555 1.00 0.00 C ATOM 0 H LEU A 13 6.991 -0.398 8.961 1.00 0.00 H new ATOM 0 HA LEU A 13 5.109 -0.189 10.127 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.245 2.126 11.669 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.272 0.785 12.240 1.00 0.00 H new ATOM 0 HG LEU A 13 8.068 0.280 11.257 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.904 0.635 13.545 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.276 2.139 12.830 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.306 1.251 14.028 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.944 -1.545 12.910 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.308 -1.014 13.366 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.617 -1.634 11.727 1.00 0.00 H new ATOM 199 N VAL A 14 3.834 1.494 8.765 1.00 0.00 N ATOM 200 CA VAL A 14 2.921 2.467 8.179 1.00 0.00 C ATOM 201 C VAL A 14 1.721 1.779 7.536 1.00 0.00 C ATOM 202 O VAL A 14 1.861 0.733 6.902 1.00 0.00 O ATOM 203 CB VAL A 14 3.629 3.335 7.122 1.00 0.00 C ATOM 204 CG1 VAL A 14 3.025 3.100 5.746 1.00 0.00 C ATOM 205 CG2 VAL A 14 3.551 4.806 7.502 1.00 0.00 C ATOM 0 H VAL A 14 3.662 0.530 8.479 1.00 0.00 H new ATOM 0 HA VAL A 14 2.576 3.106 8.992 1.00 0.00 H new ATOM 0 HB VAL A 14 4.680 3.047 7.086 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.538 3.722 5.012 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.137 2.050 5.474 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.966 3.359 5.764 1.00 0.00 H new ATOM 0 HG21 VAL A 14 4.056 5.405 6.744 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.506 5.110 7.568 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.034 4.959 8.467 1.00 0.00 H new ATOM 215 N GLN A 15 0.545 2.373 7.705 1.00 0.00 N ATOM 216 CA GLN A 15 -0.679 1.816 7.140 1.00 0.00 C ATOM 217 C GLN A 15 -0.897 2.315 5.715 1.00 0.00 C ATOM 218 O GLN A 15 -0.617 3.472 5.403 1.00 0.00 O ATOM 219 CB GLN A 15 -1.881 2.183 8.012 1.00 0.00 C ATOM 220 CG GLN A 15 -1.995 1.344 9.274 1.00 0.00 C ATOM 221 CD GLN A 15 -1.161 1.889 10.416 1.00 0.00 C ATOM 222 OE1 GLN A 15 0.032 2.151 10.259 1.00 0.00 O ATOM 223 NE2 GLN A 15 -1.784 2.064 11.575 1.00 0.00 N ATOM 0 H GLN A 15 0.413 3.239 8.228 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.577 0.731 7.113 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.810 3.235 8.290 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.793 2.069 7.426 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.040 1.298 9.582 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.682 0.323 9.056 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.774 1.834 11.662 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.273 2.429 12.379 1.00 0.00 H new ATOM 232 N ASN A 16 -1.399 1.436 4.856 1.00 0.00 N ATOM 233 CA ASN A 16 -1.655 1.787 3.463 1.00 0.00 C ATOM 234 C ASN A 16 -2.960 1.163 2.976 1.00 0.00 C ATOM 235 O ASN A 16 -3.364 0.098 3.442 1.00 0.00 O ATOM 236 CB ASN A 16 -0.495 1.327 2.579 1.00 0.00 C ATOM 237 CG ASN A 16 0.829 1.324 3.317 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.769 2.020 2.933 1.00 0.00 O ATOM 239 ND2 ASN A 16 0.909 0.537 4.383 1.00 0.00 N ATOM 0 H ASN A 16 -1.637 0.474 5.099 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.745 2.871 3.397 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.702 0.324 2.206 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.422 1.982 1.710 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.775 0.492 4.920 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.104 -0.023 4.665 1.00 0.00 H new ATOM 246 N LYS A 17 -3.614 1.835 2.034 1.00 0.00 N ATOM 247 CA LYS A 17 -4.872 1.348 1.480 1.00 0.00 C ATOM 248 C LYS A 17 -4.673 0.010 0.774 1.00 0.00 C ATOM 249 O LYS A 17 -3.638 -0.247 0.160 1.00 0.00 O ATOM 250 CB LYS A 17 -5.452 2.370 0.502 1.00 0.00 C ATOM 251 CG LYS A 17 -4.817 2.323 -0.877 1.00 0.00 C ATOM 252 CD LYS A 17 -5.627 3.112 -1.892 1.00 0.00 C ATOM 253 CE LYS A 17 -5.348 4.603 -1.790 1.00 0.00 C ATOM 254 NZ LYS A 17 -5.709 5.322 -3.043 1.00 0.00 N ATOM 0 H LYS A 17 -3.293 2.719 1.638 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.572 1.205 2.304 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.524 2.199 0.405 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.325 3.370 0.917 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.805 2.725 -0.826 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.732 1.287 -1.204 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.390 2.764 -2.898 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.690 2.928 -1.733 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.911 5.022 -0.956 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.292 4.761 -1.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.504 6.336 -2.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.153 4.940 -3.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.722 5.193 -3.238 1.00 0.00 H new ATOM 268 N PRO A 18 -5.687 -0.863 0.863 1.00 0.00 N ATOM 269 CA PRO A 18 -5.649 -2.188 0.237 1.00 0.00 C ATOM 270 C PRO A 18 -5.716 -2.113 -1.285 1.00 0.00 C ATOM 271 O PRO A 18 -5.515 -3.113 -1.973 1.00 0.00 O ATOM 272 CB PRO A 18 -6.894 -2.881 0.795 1.00 0.00 C ATOM 273 CG PRO A 18 -7.822 -1.768 1.143 1.00 0.00 C ATOM 274 CD PRO A 18 -6.951 -0.624 1.580 1.00 0.00 C ATOM 0 HA PRO A 18 -4.719 -2.714 0.454 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.338 -3.551 0.059 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.653 -3.484 1.670 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.434 -1.487 0.286 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.505 -2.064 1.939 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.388 0.338 1.314 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.805 -0.620 2.660 1.00 0.00 H new ATOM 282 N GLU A 19 -6.001 -0.922 -1.801 1.00 0.00 N ATOM 283 CA GLU A 19 -6.096 -0.718 -3.242 1.00 0.00 C ATOM 284 C GLU A 19 -4.728 -0.394 -3.837 1.00 0.00 C ATOM 285 O GLU A 19 -4.573 -0.316 -5.055 1.00 0.00 O ATOM 286 CB GLU A 19 -7.082 0.410 -3.556 1.00 0.00 C ATOM 287 CG GLU A 19 -6.786 1.130 -4.860 1.00 0.00 C ATOM 288 CD GLU A 19 -7.898 2.076 -5.270 1.00 0.00 C ATOM 289 OE1 GLU A 19 -8.840 1.625 -5.953 1.00 0.00 O ATOM 290 OE2 GLU A 19 -7.825 3.269 -4.905 1.00 0.00 O ATOM 0 H GLU A 19 -6.170 -0.085 -1.244 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.458 -1.643 -3.691 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.090 -0.001 -3.599 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.067 1.132 -2.740 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.857 1.690 -4.758 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.630 0.395 -5.649 1.00 0.00 H new ATOM 297 N ALA A 20 -3.741 -0.206 -2.968 1.00 0.00 N ATOM 298 CA ALA A 20 -2.387 0.109 -3.406 1.00 0.00 C ATOM 299 C ALA A 20 -1.597 -1.163 -3.700 1.00 0.00 C ATOM 300 O ALA A 20 -2.049 -2.268 -3.404 1.00 0.00 O ATOM 301 CB ALA A 20 -1.672 0.946 -2.355 1.00 0.00 C ATOM 0 H ALA A 20 -3.854 -0.266 -1.956 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.455 0.686 -4.328 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.662 1.173 -2.696 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.219 1.875 -2.196 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.622 0.390 -1.419 1.00 0.00 H new ATOM 307 N ILE A 21 -0.414 -0.996 -4.283 1.00 0.00 N ATOM 308 CA ILE A 21 0.438 -2.130 -4.617 1.00 0.00 C ATOM 309 C ILE A 21 1.687 -2.154 -3.743 1.00 0.00 C ATOM 310 O ILE A 21 2.319 -3.198 -3.572 1.00 0.00 O ATOM 311 CB ILE A 21 0.862 -2.100 -6.097 1.00 0.00 C ATOM 312 CG1 ILE A 21 2.140 -2.918 -6.301 1.00 0.00 C ATOM 313 CG2 ILE A 21 1.065 -0.665 -6.561 1.00 0.00 C ATOM 314 CD1 ILE A 21 2.560 -3.030 -7.750 1.00 0.00 C ATOM 0 H ILE A 21 -0.025 -0.087 -4.533 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.149 -3.030 -4.434 1.00 0.00 H new ATOM 0 HB ILE A 21 0.068 -2.546 -6.696 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.949 -2.461 -5.731 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.990 -3.919 -5.896 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.364 -0.660 -7.609 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.133 -0.111 -6.447 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.843 -0.195 -5.959 1.00 0.00 H new ATOM 0 HD11 ILE A 21 3.472 -3.622 -7.820 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.768 -3.514 -8.322 1.00 0.00 H new ATOM 0 HD13 ILE A 21 2.742 -2.034 -8.154 1.00 0.00 H new ATOM 326 N LYS A 22 2.038 -0.999 -3.188 1.00 0.00 N ATOM 327 CA LYS A 22 3.210 -0.886 -2.328 1.00 0.00 C ATOM 328 C LYS A 22 2.972 0.131 -1.216 1.00 0.00 C ATOM 329 O LYS A 22 1.921 0.770 -1.160 1.00 0.00 O ATOM 330 CB LYS A 22 4.435 -0.481 -3.151 1.00 0.00 C ATOM 331 CG LYS A 22 4.199 0.729 -4.038 1.00 0.00 C ATOM 332 CD LYS A 22 5.331 0.921 -5.032 1.00 0.00 C ATOM 333 CE LYS A 22 4.963 1.930 -6.110 1.00 0.00 C ATOM 334 NZ LYS A 22 4.125 1.319 -7.179 1.00 0.00 N ATOM 0 H LYS A 22 1.526 -0.126 -3.319 1.00 0.00 H new ATOM 0 HA LYS A 22 3.392 -1.860 -1.873 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.263 -0.269 -2.474 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.739 -1.323 -3.773 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.258 0.609 -4.575 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.102 1.621 -3.419 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.224 1.258 -4.507 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.576 -0.035 -5.495 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.425 2.764 -5.659 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.872 2.339 -6.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.202 1.887 -8.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.455 0.351 -7.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.133 1.292 -6.869 1.00 0.00 H new ATOM 348 N CYS A 23 3.955 0.275 -0.333 1.00 0.00 N ATOM 349 CA CYS A 23 3.854 1.214 0.777 1.00 0.00 C ATOM 350 C CYS A 23 3.900 2.655 0.277 1.00 0.00 C ATOM 351 O CYS A 23 4.425 2.933 -0.801 1.00 0.00 O ATOM 352 CB CYS A 23 4.985 0.975 1.780 1.00 0.00 C ATOM 353 SG CYS A 23 4.581 1.465 3.488 1.00 0.00 S ATOM 0 H CYS A 23 4.831 -0.247 -0.365 1.00 0.00 H new ATOM 0 HA CYS A 23 2.897 1.050 1.272 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.248 -0.083 1.769 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.867 1.526 1.454 1.00 0.00 H new ATOM 358 N VAL A 24 3.345 3.568 1.068 1.00 0.00 N ATOM 359 CA VAL A 24 3.323 4.980 0.707 1.00 0.00 C ATOM 360 C VAL A 24 4.317 5.777 1.545 1.00 0.00 C ATOM 361 O VAL A 24 4.250 7.004 1.606 1.00 0.00 O ATOM 362 CB VAL A 24 1.918 5.584 0.886 1.00 0.00 C ATOM 363 CG1 VAL A 24 1.591 5.749 2.363 1.00 0.00 C ATOM 364 CG2 VAL A 24 1.814 6.915 0.158 1.00 0.00 C ATOM 0 H VAL A 24 2.905 3.355 1.963 1.00 0.00 H new ATOM 0 HA VAL A 24 3.606 5.042 -0.344 1.00 0.00 H new ATOM 0 HB VAL A 24 1.190 4.899 0.451 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.594 6.177 2.469 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.622 4.776 2.853 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.322 6.412 2.826 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.814 7.328 0.295 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.552 7.609 0.561 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.001 6.764 -0.905 1.00 0.00 H new ATOM 374 N ALA A 25 5.241 5.071 2.188 1.00 0.00 N ATOM 375 CA ALA A 25 6.251 5.712 3.021 1.00 0.00 C ATOM 376 C ALA A 25 7.647 5.197 2.685 1.00 0.00 C ATOM 377 O ALA A 25 8.598 5.972 2.583 1.00 0.00 O ATOM 378 CB ALA A 25 5.943 5.486 4.493 1.00 0.00 C ATOM 0 H ALA A 25 5.311 4.054 2.148 1.00 0.00 H new ATOM 0 HA ALA A 25 6.228 6.783 2.817 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.706 5.970 5.103 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.967 5.909 4.730 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.936 4.416 4.703 1.00 0.00 H new ATOM 384 N CYS A 26 7.762 3.884 2.515 1.00 0.00 N ATOM 385 CA CYS A 26 9.042 3.263 2.193 1.00 0.00 C ATOM 386 C CYS A 26 9.021 2.674 0.785 1.00 0.00 C ATOM 387 O CYS A 26 10.065 2.343 0.226 1.00 0.00 O ATOM 388 CB CYS A 26 9.374 2.170 3.211 1.00 0.00 C ATOM 389 SG CYS A 26 8.388 0.651 3.018 1.00 0.00 S ATOM 0 H CYS A 26 6.984 3.229 2.595 1.00 0.00 H new ATOM 0 HA CYS A 26 9.812 4.033 2.235 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.431 1.918 3.126 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.221 2.565 4.215 1.00 0.00 H new ATOM 394 N GLU A 27 7.825 2.548 0.219 1.00 0.00 N ATOM 395 CA GLU A 27 7.668 1.999 -1.122 1.00 0.00 C ATOM 396 C GLU A 27 7.963 0.502 -1.135 1.00 0.00 C ATOM 397 O GLU A 27 8.690 0.007 -1.997 1.00 0.00 O ATOM 398 CB GLU A 27 8.594 2.721 -2.104 1.00 0.00 C ATOM 399 CG GLU A 27 8.671 4.222 -1.877 1.00 0.00 C ATOM 400 CD GLU A 27 10.003 4.809 -2.303 1.00 0.00 C ATOM 401 OE1 GLU A 27 11.049 4.283 -1.868 1.00 0.00 O ATOM 402 OE2 GLU A 27 9.998 5.792 -3.073 1.00 0.00 O ATOM 0 H GLU A 27 6.950 2.819 0.669 1.00 0.00 H new ATOM 0 HA GLU A 27 6.634 2.151 -1.430 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.595 2.298 -2.024 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.249 2.533 -3.121 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.869 4.711 -2.430 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.505 4.435 -0.821 1.00 0.00 H new ATOM 409 N THR A 28 7.395 -0.215 -0.170 1.00 0.00 N ATOM 410 CA THR A 28 7.598 -1.655 -0.068 1.00 0.00 C ATOM 411 C THR A 28 6.556 -2.416 -0.880 1.00 0.00 C ATOM 412 O THR A 28 5.397 -2.013 -0.981 1.00 0.00 O ATOM 413 CB THR A 28 7.536 -2.129 1.397 1.00 0.00 C ATOM 414 OG1 THR A 28 8.859 -2.354 1.895 1.00 0.00 O ATOM 415 CG2 THR A 28 6.717 -3.405 1.519 1.00 0.00 C ATOM 0 H THR A 28 6.791 0.178 0.552 1.00 0.00 H new ATOM 0 HA THR A 28 8.590 -1.863 -0.468 1.00 0.00 H new ATOM 0 HB THR A 28 7.054 -1.350 1.988 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.164 -1.561 2.383 1.00 0.00 H new ATOM 0 HG21 THR A 28 6.688 -3.720 2.562 1.00 0.00 H new ATOM 0 HG22 THR A 28 5.702 -3.221 1.167 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.174 -4.190 0.916 1.00 0.00 H new ATOM 423 N PRO A 29 6.975 -3.543 -1.474 1.00 0.00 N ATOM 424 CA PRO A 29 6.094 -4.385 -2.288 1.00 0.00 C ATOM 425 C PRO A 29 5.042 -5.103 -1.449 1.00 0.00 C ATOM 426 O PRO A 29 5.368 -5.945 -0.612 1.00 0.00 O ATOM 427 CB PRO A 29 7.052 -5.395 -2.921 1.00 0.00 C ATOM 428 CG PRO A 29 8.208 -5.461 -1.983 1.00 0.00 C ATOM 429 CD PRO A 29 8.343 -4.083 -1.397 1.00 0.00 C ATOM 0 HA PRO A 29 5.529 -3.800 -3.014 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.579 -6.370 -3.036 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.366 -5.074 -3.914 1.00 0.00 H new ATOM 0 HG2 PRO A 29 8.036 -6.202 -1.202 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.119 -5.754 -2.505 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.704 -4.117 -0.369 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.048 -3.473 -1.962 1.00 0.00 H new ATOM 437 N LYS A 30 3.777 -4.765 -1.678 1.00 0.00 N ATOM 438 CA LYS A 30 2.675 -5.378 -0.945 1.00 0.00 C ATOM 439 C LYS A 30 2.679 -6.893 -1.124 1.00 0.00 C ATOM 440 O LYS A 30 2.987 -7.414 -2.197 1.00 0.00 O ATOM 441 CB LYS A 30 1.339 -4.801 -1.417 1.00 0.00 C ATOM 442 CG LYS A 30 0.130 -5.532 -0.859 1.00 0.00 C ATOM 443 CD LYS A 30 -1.041 -5.492 -1.826 1.00 0.00 C ATOM 444 CE LYS A 30 -2.026 -4.391 -1.462 1.00 0.00 C ATOM 445 NZ LYS A 30 -3.224 -4.404 -2.346 1.00 0.00 N ATOM 0 H LYS A 30 3.489 -4.069 -2.366 1.00 0.00 H new ATOM 0 HA LYS A 30 2.806 -5.155 0.114 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.284 -3.751 -1.128 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.303 -4.834 -2.506 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.395 -6.568 -0.650 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.164 -5.081 0.089 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.672 -5.332 -2.839 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.552 -6.455 -1.821 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.339 -4.512 -0.425 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.531 -3.422 -1.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.066 -4.144 -1.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.092 -3.721 -3.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.352 -5.356 -2.744 1.00 0.00 H new ATOM 459 N PRO A 31 2.328 -7.617 -0.052 1.00 0.00 N ATOM 460 CA PRO A 31 2.281 -9.082 -0.067 1.00 0.00 C ATOM 461 C PRO A 31 1.139 -9.616 -0.924 1.00 0.00 C ATOM 462 O PRO A 31 1.080 -9.302 -2.111 1.00 0.00 O ATOM 463 CB PRO A 31 2.062 -9.445 1.404 1.00 0.00 C ATOM 464 CG PRO A 31 1.396 -8.251 1.993 1.00 0.00 C ATOM 465 CD PRO A 31 1.950 -7.062 1.258 1.00 0.00 C ATOM 0 HA PRO A 31 3.184 -9.515 -0.497 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.440 -10.335 1.504 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.007 -9.658 1.904 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.314 -8.311 1.878 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.599 -8.178 3.061 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.209 -6.269 1.160 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.808 -6.634 1.776 1.00 0.00 H new TER 473 PRO A 31 HETATM 474 ZN ZN A 32 6.598 0.804 4.609 1.00 0.00 ZN