USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=5 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 K(o=0,f=-0.69) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 34:sc= 0.00836 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.746 K(o=-0.75,f=-5!) USER MOD Single : A 16 ASN : amide:sc= -3.09! C(o=-3.1!,f=-5.6!) USER MOD Single : A 17 LYS NZ :NH3+ -129:sc= 0 (180deg=-0.0196) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 96:sc= 0.584 USER MOD Single : A 30 LYS NZ :NH3+ 147:sc= 2.03 (180deg=0.601) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 0 -17.491 8.045 3.010 1.00 0.00 N ATOM 2 CA GLY A 0 -16.734 8.764 4.019 1.00 0.00 C ATOM 3 C GLY A 0 -15.244 8.507 3.919 1.00 0.00 C ATOM 4 O GLY A 0 -14.462 9.429 3.686 1.00 0.00 O ATOM 0 H1 GLY A 0 -18.504 8.254 3.121 1.00 0.00 H new ATOM 0 H2 GLY A 0 -17.178 8.342 2.064 1.00 0.00 H new ATOM 0 H3 GLY A 0 -17.334 7.023 3.121 1.00 0.00 H new ATOM 0 HA2 GLY A 0 -16.923 9.833 3.917 1.00 0.00 H new ATOM 0 HA3 GLY A 0 -17.084 8.471 5.009 1.00 0.00 H new ATOM 8 N HIS A 1 -14.848 7.250 4.098 1.00 0.00 N ATOM 9 CA HIS A 1 -13.440 6.875 4.027 1.00 0.00 C ATOM 10 C HIS A 1 -13.216 5.806 2.962 1.00 0.00 C ATOM 11 O HIS A 1 -13.912 4.791 2.930 1.00 0.00 O ATOM 12 CB HIS A 1 -12.958 6.366 5.386 1.00 0.00 C ATOM 13 CG HIS A 1 -12.629 7.461 6.353 1.00 0.00 C ATOM 14 ND1 HIS A 1 -13.515 8.466 6.683 1.00 0.00 N ATOM 15 CD2 HIS A 1 -11.504 7.706 7.065 1.00 0.00 C ATOM 16 CE1 HIS A 1 -12.947 9.281 7.554 1.00 0.00 C ATOM 17 NE2 HIS A 1 -11.727 8.842 7.803 1.00 0.00 N ATOM 0 H HIS A 1 -15.482 6.475 4.293 1.00 0.00 H new ATOM 0 HA HIS A 1 -12.866 7.761 3.754 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -13.728 5.728 5.820 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -12.075 5.744 5.240 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -10.599 7.117 7.054 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -13.403 10.158 7.989 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -11.059 9.276 8.440 1.00 0.00 H new ATOM 25 N MET A 2 -12.240 6.042 2.091 1.00 0.00 N ATOM 26 CA MET A 2 -11.924 5.099 1.025 1.00 0.00 C ATOM 27 C MET A 2 -10.990 4.002 1.527 1.00 0.00 C ATOM 28 O MET A 2 -9.864 3.864 1.047 1.00 0.00 O ATOM 29 CB MET A 2 -11.283 5.829 -0.158 1.00 0.00 C ATOM 30 CG MET A 2 -12.293 6.457 -1.104 1.00 0.00 C ATOM 31 SD MET A 2 -13.430 5.247 -1.809 1.00 0.00 S ATOM 32 CE MET A 2 -12.513 4.724 -3.256 1.00 0.00 C ATOM 0 H MET A 2 -11.655 6.877 2.103 1.00 0.00 H new ATOM 0 HA MET A 2 -12.855 4.636 0.696 1.00 0.00 H new ATOM 0 HB2 MET A 2 -10.620 6.607 0.221 1.00 0.00 H new ATOM 0 HB3 MET A 2 -10.663 5.126 -0.715 1.00 0.00 H new ATOM 0 HG2 MET A 2 -12.863 7.217 -0.569 1.00 0.00 H new ATOM 0 HG3 MET A 2 -11.763 6.965 -1.910 1.00 0.00 H new ATOM 0 HE1 MET A 2 -13.087 3.974 -3.799 1.00 0.00 H new ATOM 0 HE2 MET A 2 -12.334 5.583 -3.903 1.00 0.00 H new ATOM 0 HE3 MET A 2 -11.559 4.297 -2.947 1.00 0.00 H new ATOM 42 N VAL A 3 -11.465 3.226 2.496 1.00 0.00 N ATOM 43 CA VAL A 3 -10.672 2.142 3.063 1.00 0.00 C ATOM 44 C VAL A 3 -11.530 0.907 3.314 1.00 0.00 C ATOM 45 O VAL A 3 -12.635 1.004 3.850 1.00 0.00 O ATOM 46 CB VAL A 3 -10.003 2.566 4.384 1.00 0.00 C ATOM 47 CG1 VAL A 3 -9.653 1.345 5.222 1.00 0.00 C ATOM 48 CG2 VAL A 3 -8.766 3.407 4.109 1.00 0.00 C ATOM 0 H VAL A 3 -12.394 3.328 2.904 1.00 0.00 H new ATOM 0 HA VAL A 3 -9.898 1.902 2.334 1.00 0.00 H new ATOM 0 HB VAL A 3 -10.709 3.174 4.949 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.181 1.665 6.151 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.561 0.787 5.449 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.965 0.707 4.667 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.306 3.698 5.054 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.054 2.826 3.523 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -9.050 4.301 3.553 1.00 0.00 H new ATOM 58 N ILE A 4 -11.014 -0.254 2.924 1.00 0.00 N ATOM 59 CA ILE A 4 -11.734 -1.509 3.110 1.00 0.00 C ATOM 60 C ILE A 4 -10.881 -2.526 3.862 1.00 0.00 C ATOM 61 O ILE A 4 -11.381 -3.550 4.323 1.00 0.00 O ATOM 62 CB ILE A 4 -12.165 -2.115 1.761 1.00 0.00 C ATOM 63 CG1 ILE A 4 -12.922 -1.077 0.929 1.00 0.00 C ATOM 64 CG2 ILE A 4 -13.024 -3.351 1.986 1.00 0.00 C ATOM 65 CD1 ILE A 4 -14.305 -0.772 1.458 1.00 0.00 C ATOM 0 H ILE A 4 -10.102 -0.352 2.478 1.00 0.00 H new ATOM 0 HA ILE A 4 -12.623 -1.279 3.697 1.00 0.00 H new ATOM 0 HB ILE A 4 -11.272 -2.412 1.211 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -12.342 -0.155 0.898 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -13.005 -1.436 -0.097 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -13.321 -3.768 1.024 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -12.453 -4.094 2.543 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.914 -3.077 2.553 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -14.783 -0.029 0.820 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -14.902 -1.684 1.463 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -14.229 -0.383 2.473 1.00 0.00 H new ATOM 77 N GLY A 5 -9.589 -2.234 3.981 1.00 0.00 N ATOM 78 CA GLY A 5 -8.688 -3.131 4.680 1.00 0.00 C ATOM 79 C GLY A 5 -7.239 -2.699 4.569 1.00 0.00 C ATOM 80 O GLY A 5 -6.413 -3.410 3.995 1.00 0.00 O ATOM 0 H GLY A 5 -9.151 -1.393 3.606 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.970 -3.178 5.732 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.796 -4.137 4.276 1.00 0.00 H new ATOM 84 N THR A 6 -6.928 -1.529 5.117 1.00 0.00 N ATOM 85 CA THR A 6 -5.570 -1.001 5.075 1.00 0.00 C ATOM 86 C THR A 6 -4.588 -1.958 5.741 1.00 0.00 C ATOM 87 O THR A 6 -4.871 -2.512 6.804 1.00 0.00 O ATOM 88 CB THR A 6 -5.479 0.372 5.764 1.00 0.00 C ATOM 89 OG1 THR A 6 -5.993 0.286 7.098 1.00 0.00 O ATOM 90 CG2 THR A 6 -6.255 1.423 4.984 1.00 0.00 C ATOM 0 H THR A 6 -7.599 -0.928 5.596 1.00 0.00 H new ATOM 0 HA THR A 6 -5.307 -0.888 4.023 1.00 0.00 H new ATOM 0 HB THR A 6 -4.430 0.668 5.797 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.793 -0.599 7.469 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.176 2.385 5.491 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.843 1.508 3.978 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.303 1.131 4.923 1.00 0.00 H new ATOM 98 N TRP A 7 -3.434 -2.147 5.111 1.00 0.00 N ATOM 99 CA TRP A 7 -2.410 -3.038 5.644 1.00 0.00 C ATOM 100 C TRP A 7 -1.268 -2.242 6.269 1.00 0.00 C ATOM 101 O TRP A 7 -0.846 -1.219 5.731 1.00 0.00 O ATOM 102 CB TRP A 7 -1.868 -3.946 4.539 1.00 0.00 C ATOM 103 CG TRP A 7 -1.653 -3.235 3.238 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.615 -2.817 2.363 1.00 0.00 C ATOM 105 CD2 TRP A 7 -0.397 -2.859 2.663 1.00 0.00 C ATOM 106 NE1 TRP A 7 -2.033 -2.205 1.279 1.00 0.00 N ATOM 107 CE2 TRP A 7 -0.672 -2.217 1.440 1.00 0.00 C ATOM 108 CE3 TRP A 7 0.935 -3.001 3.065 1.00 0.00 C ATOM 109 CZ2 TRP A 7 0.335 -1.721 0.617 1.00 0.00 C ATOM 110 CZ3 TRP A 7 1.933 -2.508 2.246 1.00 0.00 C ATOM 111 CH2 TRP A 7 1.629 -1.873 1.034 1.00 0.00 C ATOM 0 H TRP A 7 -3.184 -1.695 4.231 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.867 -3.653 6.419 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.924 -4.382 4.867 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.563 -4.771 4.383 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.678 -2.948 2.503 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.533 -1.807 0.484 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.179 -3.487 3.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.103 -1.233 -0.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 2.965 -2.614 2.545 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.432 -1.496 0.417 1.00 0.00 H new ATOM 122 N ASP A 8 -0.775 -2.718 7.407 1.00 0.00 N ATOM 123 CA ASP A 8 0.318 -2.051 8.104 1.00 0.00 C ATOM 124 C ASP A 8 1.662 -2.660 7.717 1.00 0.00 C ATOM 125 O ASP A 8 1.819 -3.881 7.693 1.00 0.00 O ATOM 126 CB ASP A 8 0.119 -2.144 9.617 1.00 0.00 C ATOM 127 CG ASP A 8 -1.342 -2.061 10.015 1.00 0.00 C ATOM 128 OD1 ASP A 8 -2.151 -1.573 9.199 1.00 0.00 O ATOM 129 OD2 ASP A 8 -1.675 -2.483 11.142 1.00 0.00 O ATOM 0 H ASP A 8 -1.115 -3.563 7.866 1.00 0.00 H new ATOM 0 HA ASP A 8 0.317 -1.002 7.809 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.538 -3.083 9.979 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.671 -1.340 10.103 1.00 0.00 H new ATOM 134 N CYS A 9 2.630 -1.802 7.413 1.00 0.00 N ATOM 135 CA CYS A 9 3.961 -2.255 7.025 1.00 0.00 C ATOM 136 C CYS A 9 4.588 -3.105 8.125 1.00 0.00 C ATOM 137 O CYS A 9 4.014 -3.266 9.203 1.00 0.00 O ATOM 138 CB CYS A 9 4.860 -1.056 6.715 1.00 0.00 C ATOM 139 SG CYS A 9 6.210 -1.421 5.548 1.00 0.00 S ATOM 0 H CYS A 9 2.518 -0.788 7.428 1.00 0.00 H new ATOM 0 HA CYS A 9 3.863 -2.868 6.129 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.248 -0.253 6.306 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.289 -0.687 7.646 1.00 0.00 H new ATOM 144 N ASP A 10 5.769 -3.646 7.847 1.00 0.00 N ATOM 145 CA ASP A 10 6.475 -4.478 8.813 1.00 0.00 C ATOM 146 C ASP A 10 7.951 -4.095 8.884 1.00 0.00 C ATOM 147 O ASP A 10 8.748 -4.768 9.539 1.00 0.00 O ATOM 148 CB ASP A 10 6.336 -5.956 8.443 1.00 0.00 C ATOM 149 CG ASP A 10 7.076 -6.866 9.405 1.00 0.00 C ATOM 150 OD1 ASP A 10 6.566 -7.085 10.524 1.00 0.00 O ATOM 151 OD2 ASP A 10 8.163 -7.358 9.038 1.00 0.00 O ATOM 0 H ASP A 10 6.257 -3.523 6.960 1.00 0.00 H new ATOM 0 HA ASP A 10 6.028 -4.313 9.793 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.280 -6.227 8.431 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.717 -6.112 7.434 1.00 0.00 H new ATOM 156 N THR A 11 8.309 -3.011 8.204 1.00 0.00 N ATOM 157 CA THR A 11 9.688 -2.540 8.187 1.00 0.00 C ATOM 158 C THR A 11 9.771 -1.069 8.579 1.00 0.00 C ATOM 159 O THR A 11 10.501 -0.702 9.501 1.00 0.00 O ATOM 160 CB THR A 11 10.329 -2.727 6.798 1.00 0.00 C ATOM 161 OG1 THR A 11 10.805 -4.070 6.656 1.00 0.00 O ATOM 162 CG2 THR A 11 11.479 -1.752 6.598 1.00 0.00 C ATOM 0 H THR A 11 7.662 -2.442 7.657 1.00 0.00 H new ATOM 0 HA THR A 11 10.236 -3.139 8.915 1.00 0.00 H new ATOM 0 HB THR A 11 9.570 -2.529 6.041 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.209 -4.182 5.770 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.916 -1.902 5.611 1.00 0.00 H new ATOM 0 HG22 THR A 11 11.108 -0.730 6.679 1.00 0.00 H new ATOM 0 HG23 THR A 11 12.238 -1.924 7.361 1.00 0.00 H new ATOM 170 N CYS A 12 9.019 -0.231 7.873 1.00 0.00 N ATOM 171 CA CYS A 12 9.008 1.201 8.147 1.00 0.00 C ATOM 172 C CYS A 12 7.890 1.560 9.122 1.00 0.00 C ATOM 173 O CYS A 12 7.924 2.610 9.765 1.00 0.00 O ATOM 174 CB CYS A 12 8.837 1.989 6.847 1.00 0.00 C ATOM 175 SG CYS A 12 7.102 2.302 6.390 1.00 0.00 S ATOM 0 H CYS A 12 8.410 -0.519 7.107 1.00 0.00 H new ATOM 0 HA CYS A 12 9.963 1.465 8.602 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.354 2.944 6.943 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.322 1.443 6.038 1.00 0.00 H new ATOM 180 N LEU A 13 6.900 0.680 9.228 1.00 0.00 N ATOM 181 CA LEU A 13 5.771 0.902 10.124 1.00 0.00 C ATOM 182 C LEU A 13 4.853 1.994 9.584 1.00 0.00 C ATOM 183 O LEU A 13 4.802 3.100 10.123 1.00 0.00 O ATOM 184 CB LEU A 13 6.270 1.283 11.519 1.00 0.00 C ATOM 185 CG LEU A 13 7.539 0.576 11.995 1.00 0.00 C ATOM 186 CD1 LEU A 13 7.746 0.794 13.486 1.00 0.00 C ATOM 187 CD2 LEU A 13 7.473 -0.911 11.676 1.00 0.00 C ATOM 0 H LEU A 13 6.857 -0.194 8.704 1.00 0.00 H new ATOM 0 HA LEU A 13 5.202 -0.025 10.188 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.449 2.358 11.538 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.474 1.079 12.236 1.00 0.00 H new ATOM 0 HG LEU A 13 8.390 1.004 11.465 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.654 0.283 13.806 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.840 1.861 13.688 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.893 0.394 14.034 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.385 -1.398 12.022 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.612 -1.353 12.178 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.375 -1.048 10.599 1.00 0.00 H new ATOM 199 N VAL A 14 4.126 1.675 8.518 1.00 0.00 N ATOM 200 CA VAL A 14 3.208 2.628 7.906 1.00 0.00 C ATOM 201 C VAL A 14 2.004 1.917 7.298 1.00 0.00 C ATOM 202 O VAL A 14 2.152 0.926 6.584 1.00 0.00 O ATOM 203 CB VAL A 14 3.906 3.459 6.813 1.00 0.00 C ATOM 204 CG1 VAL A 14 2.892 4.301 6.053 1.00 0.00 C ATOM 205 CG2 VAL A 14 4.991 4.334 7.421 1.00 0.00 C ATOM 0 H VAL A 14 4.155 0.764 8.060 1.00 0.00 H new ATOM 0 HA VAL A 14 2.871 3.296 8.698 1.00 0.00 H new ATOM 0 HB VAL A 14 4.377 2.776 6.106 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.403 4.881 5.285 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.155 3.648 5.584 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.390 4.978 6.744 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.474 4.914 6.635 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.546 5.011 8.150 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.732 3.705 7.914 1.00 0.00 H new ATOM 215 N GLN A 15 0.812 2.432 7.587 1.00 0.00 N ATOM 216 CA GLN A 15 -0.418 1.845 7.068 1.00 0.00 C ATOM 217 C GLN A 15 -0.685 2.314 5.642 1.00 0.00 C ATOM 218 O GLN A 15 -0.337 3.434 5.271 1.00 0.00 O ATOM 219 CB GLN A 15 -1.601 2.209 7.968 1.00 0.00 C ATOM 220 CG GLN A 15 -1.400 1.821 9.423 1.00 0.00 C ATOM 221 CD GLN A 15 -0.514 2.798 10.172 1.00 0.00 C ATOM 222 OE1 GLN A 15 -0.290 3.922 9.720 1.00 0.00 O ATOM 223 NE2 GLN A 15 -0.006 2.375 11.323 1.00 0.00 N ATOM 0 H GLN A 15 0.673 3.253 8.176 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.298 0.762 7.058 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.775 3.283 7.908 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.498 1.719 7.591 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.370 1.764 9.917 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.959 0.826 9.472 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.218 1.436 11.660 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.596 2.989 11.871 1.00 0.00 H new ATOM 232 N ASN A 16 -1.307 1.449 4.847 1.00 0.00 N ATOM 233 CA ASN A 16 -1.620 1.775 3.460 1.00 0.00 C ATOM 234 C ASN A 16 -2.949 1.153 3.042 1.00 0.00 C ATOM 235 O ASN A 16 -3.400 0.170 3.632 1.00 0.00 O ATOM 236 CB ASN A 16 -0.503 1.287 2.534 1.00 0.00 C ATOM 237 CG ASN A 16 0.852 1.288 3.215 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.734 2.076 2.867 1.00 0.00 O ATOM 239 ND2 ASN A 16 1.026 0.404 4.189 1.00 0.00 N ATOM 0 H ASN A 16 -1.604 0.518 5.139 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.704 2.859 3.378 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.734 0.279 2.191 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.463 1.923 1.650 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.917 0.358 4.683 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.268 -0.229 4.444 1.00 0.00 H new ATOM 246 N LYS A 17 -3.571 1.730 2.021 1.00 0.00 N ATOM 247 CA LYS A 17 -4.847 1.233 1.521 1.00 0.00 C ATOM 248 C LYS A 17 -4.665 -0.087 0.779 1.00 0.00 C ATOM 249 O LYS A 17 -3.637 -0.334 0.148 1.00 0.00 O ATOM 250 CB LYS A 17 -5.494 2.266 0.594 1.00 0.00 C ATOM 251 CG LYS A 17 -4.915 2.269 -0.810 1.00 0.00 C ATOM 252 CD LYS A 17 -5.728 3.147 -1.746 1.00 0.00 C ATOM 253 CE LYS A 17 -5.061 3.280 -3.107 1.00 0.00 C ATOM 254 NZ LYS A 17 -3.882 4.189 -3.060 1.00 0.00 N ATOM 0 H LYS A 17 -3.212 2.544 1.522 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.500 1.062 2.376 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.565 2.070 0.536 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.375 3.258 1.030 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.885 2.624 -0.779 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.889 1.250 -1.196 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.725 2.724 -1.868 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.853 4.135 -1.303 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.747 2.296 -3.456 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.783 3.659 -3.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.962 4.901 -3.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.848 4.666 -2.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.012 3.636 -3.197 1.00 0.00 H new ATOM 268 N PRO A 18 -5.684 -0.955 0.853 1.00 0.00 N ATOM 269 CA PRO A 18 -5.660 -2.263 0.193 1.00 0.00 C ATOM 270 C PRO A 18 -5.740 -2.148 -1.325 1.00 0.00 C ATOM 271 O PRO A 18 -5.558 -3.131 -2.042 1.00 0.00 O ATOM 272 CB PRO A 18 -6.905 -2.962 0.743 1.00 0.00 C ATOM 273 CG PRO A 18 -7.823 -1.852 1.128 1.00 0.00 C ATOM 274 CD PRO A 18 -6.940 -0.726 1.588 1.00 0.00 C ATOM 0 HA PRO A 18 -4.732 -2.801 0.388 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.359 -3.610 -0.007 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.661 -3.589 1.600 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.439 -1.545 0.283 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.502 -2.164 1.921 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.372 0.246 1.351 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.785 -0.752 2.667 1.00 0.00 H new ATOM 282 N GLU A 19 -6.014 -0.940 -1.809 1.00 0.00 N ATOM 283 CA GLU A 19 -6.119 -0.698 -3.243 1.00 0.00 C ATOM 284 C GLU A 19 -4.753 -0.373 -3.841 1.00 0.00 C ATOM 285 O GLU A 19 -4.607 -0.267 -5.059 1.00 0.00 O ATOM 286 CB GLU A 19 -7.096 0.448 -3.519 1.00 0.00 C ATOM 287 CG GLU A 19 -8.294 0.464 -2.587 1.00 0.00 C ATOM 288 CD GLU A 19 -9.174 -0.761 -2.747 1.00 0.00 C ATOM 289 OE1 GLU A 19 -9.366 -1.208 -3.896 1.00 0.00 O ATOM 290 OE2 GLU A 19 -9.672 -1.271 -1.721 1.00 0.00 O ATOM 0 H GLU A 19 -6.167 -0.115 -1.229 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.495 -1.607 -3.713 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.565 1.396 -3.431 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.448 0.374 -4.548 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.946 0.525 -1.556 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.886 1.359 -2.777 1.00 0.00 H new ATOM 297 N ALA A 20 -3.757 -0.216 -2.976 1.00 0.00 N ATOM 298 CA ALA A 20 -2.403 0.096 -3.418 1.00 0.00 C ATOM 299 C ALA A 20 -1.617 -1.177 -3.714 1.00 0.00 C ATOM 300 O ALA A 20 -2.088 -2.285 -3.453 1.00 0.00 O ATOM 301 CB ALA A 20 -1.685 0.931 -2.369 1.00 0.00 C ATOM 0 H ALA A 20 -3.862 -0.300 -1.965 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.471 0.673 -4.340 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.675 1.157 -2.712 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.230 1.861 -2.209 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.634 0.374 -1.433 1.00 0.00 H new ATOM 307 N ILE A 21 -0.417 -1.011 -4.260 1.00 0.00 N ATOM 308 CA ILE A 21 0.435 -2.147 -4.591 1.00 0.00 C ATOM 309 C ILE A 21 1.688 -2.166 -3.722 1.00 0.00 C ATOM 310 O ILE A 21 2.343 -3.199 -3.580 1.00 0.00 O ATOM 311 CB ILE A 21 0.851 -2.126 -6.073 1.00 0.00 C ATOM 312 CG1 ILE A 21 1.972 -3.136 -6.325 1.00 0.00 C ATOM 313 CG2 ILE A 21 1.291 -0.727 -6.480 1.00 0.00 C ATOM 314 CD1 ILE A 21 1.580 -4.564 -6.018 1.00 0.00 C ATOM 0 H ILE A 21 -0.013 -0.101 -4.482 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.150 -3.047 -4.400 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.009 -2.407 -6.680 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.282 -3.069 -7.368 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.836 -2.866 -5.718 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.582 -0.728 -7.530 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.467 -0.029 -6.333 1.00 0.00 H new ATOM 0 HG23 ILE A 21 2.140 -0.420 -5.869 1.00 0.00 H new ATOM 0 HD11 ILE A 21 2.423 -5.224 -6.220 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.298 -4.646 -4.968 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.736 -4.852 -6.644 1.00 0.00 H new ATOM 326 N LYS A 22 2.015 -1.017 -3.141 1.00 0.00 N ATOM 327 CA LYS A 22 3.188 -0.901 -2.283 1.00 0.00 C ATOM 328 C LYS A 22 2.958 0.131 -1.183 1.00 0.00 C ATOM 329 O LYS A 22 1.907 0.773 -1.130 1.00 0.00 O ATOM 330 CB LYS A 22 4.416 -0.513 -3.111 1.00 0.00 C ATOM 331 CG LYS A 22 4.197 0.709 -3.986 1.00 0.00 C ATOM 332 CD LYS A 22 5.314 0.873 -5.004 1.00 0.00 C ATOM 333 CE LYS A 22 5.059 2.056 -5.926 1.00 0.00 C ATOM 334 NZ LYS A 22 4.132 1.703 -7.036 1.00 0.00 N ATOM 0 H LYS A 22 1.484 -0.153 -3.249 1.00 0.00 H new ATOM 0 HA LYS A 22 3.363 -1.871 -1.817 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.252 -0.323 -2.438 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.700 -1.355 -3.742 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.242 0.621 -4.504 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.140 1.600 -3.361 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.263 1.012 -4.486 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.405 -0.038 -5.596 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.639 2.881 -5.351 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.005 2.405 -6.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.983 2.535 -7.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.544 0.933 -7.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.220 1.394 -6.642 1.00 0.00 H new ATOM 348 N CYS A 23 3.945 0.288 -0.308 1.00 0.00 N ATOM 349 CA CYS A 23 3.851 1.241 0.790 1.00 0.00 C ATOM 350 C CYS A 23 3.904 2.676 0.271 1.00 0.00 C ATOM 351 O CYS A 23 4.480 2.944 -0.784 1.00 0.00 O ATOM 352 CB CYS A 23 4.981 1.009 1.794 1.00 0.00 C ATOM 353 SG CYS A 23 4.572 1.498 3.501 1.00 0.00 S ATOM 0 H CYS A 23 4.821 -0.234 -0.339 1.00 0.00 H new ATOM 0 HA CYS A 23 2.894 1.088 1.289 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.250 -0.047 1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.861 1.565 1.469 1.00 0.00 H new ATOM 358 N VAL A 24 3.299 3.593 1.019 1.00 0.00 N ATOM 359 CA VAL A 24 3.279 5.000 0.635 1.00 0.00 C ATOM 360 C VAL A 24 4.256 5.814 1.477 1.00 0.00 C ATOM 361 O VAL A 24 4.148 7.035 1.565 1.00 0.00 O ATOM 362 CB VAL A 24 1.869 5.601 0.782 1.00 0.00 C ATOM 363 CG1 VAL A 24 1.589 5.959 2.233 1.00 0.00 C ATOM 364 CG2 VAL A 24 1.713 6.819 -0.116 1.00 0.00 C ATOM 0 H VAL A 24 2.816 3.387 1.894 1.00 0.00 H new ATOM 0 HA VAL A 24 3.579 5.047 -0.412 1.00 0.00 H new ATOM 0 HB VAL A 24 1.140 4.853 0.471 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.588 6.382 2.317 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.656 5.062 2.849 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.322 6.690 2.575 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.711 7.231 0.001 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.450 7.573 0.162 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.867 6.527 -1.155 1.00 0.00 H new ATOM 374 N ALA A 25 5.211 5.125 2.095 1.00 0.00 N ATOM 375 CA ALA A 25 6.210 5.784 2.928 1.00 0.00 C ATOM 376 C ALA A 25 7.609 5.259 2.626 1.00 0.00 C ATOM 377 O ALA A 25 8.557 6.032 2.484 1.00 0.00 O ATOM 378 CB ALA A 25 5.878 5.593 4.400 1.00 0.00 C ATOM 0 H ALA A 25 5.314 4.112 2.034 1.00 0.00 H new ATOM 0 HA ALA A 25 6.193 6.849 2.699 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.632 6.090 5.010 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.899 6.023 4.611 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.865 4.529 4.635 1.00 0.00 H new ATOM 384 N CYS A 26 7.732 3.940 2.530 1.00 0.00 N ATOM 385 CA CYS A 26 9.017 3.309 2.246 1.00 0.00 C ATOM 386 C CYS A 26 9.027 2.701 0.847 1.00 0.00 C ATOM 387 O CYS A 26 10.083 2.360 0.316 1.00 0.00 O ATOM 388 CB CYS A 26 9.319 2.229 3.287 1.00 0.00 C ATOM 389 SG CYS A 26 8.381 0.686 3.050 1.00 0.00 S ATOM 0 H CYS A 26 6.958 3.286 2.645 1.00 0.00 H new ATOM 0 HA CYS A 26 9.790 4.076 2.294 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.385 2.002 3.260 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.102 2.625 4.279 1.00 0.00 H new ATOM 394 N GLU A 27 7.844 2.570 0.256 1.00 0.00 N ATOM 395 CA GLU A 27 7.716 2.002 -1.081 1.00 0.00 C ATOM 396 C GLU A 27 8.008 0.504 -1.067 1.00 0.00 C ATOM 397 O GLU A 27 8.769 -0.001 -1.892 1.00 0.00 O ATOM 398 CB GLU A 27 8.667 2.708 -2.050 1.00 0.00 C ATOM 399 CG GLU A 27 8.932 4.161 -1.694 1.00 0.00 C ATOM 400 CD GLU A 27 9.279 5.004 -2.906 1.00 0.00 C ATOM 401 OE1 GLU A 27 8.409 5.164 -3.787 1.00 0.00 O ATOM 402 OE2 GLU A 27 10.421 5.507 -2.971 1.00 0.00 O ATOM 0 H GLU A 27 6.960 2.849 0.682 1.00 0.00 H new ATOM 0 HA GLU A 27 6.689 2.151 -1.415 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.615 2.170 -2.072 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.249 2.660 -3.056 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.051 4.578 -1.206 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.749 4.212 -0.975 1.00 0.00 H new ATOM 409 N THR A 28 7.395 -0.202 -0.121 1.00 0.00 N ATOM 410 CA THR A 28 7.588 -1.641 0.003 1.00 0.00 C ATOM 411 C THR A 28 6.558 -2.407 -0.818 1.00 0.00 C ATOM 412 O THR A 28 5.404 -2.000 -0.948 1.00 0.00 O ATOM 413 CB THR A 28 7.497 -2.095 1.473 1.00 0.00 C ATOM 414 OG1 THR A 28 8.809 -2.329 1.995 1.00 0.00 O ATOM 415 CG2 THR A 28 6.662 -3.361 1.597 1.00 0.00 C ATOM 0 H THR A 28 6.761 0.200 0.570 1.00 0.00 H new ATOM 0 HA THR A 28 8.586 -1.860 -0.377 1.00 0.00 H new ATOM 0 HB THR A 28 7.015 -1.303 2.046 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.118 -1.531 2.472 1.00 0.00 H new ATOM 0 HG21 THR A 28 6.612 -3.663 2.643 1.00 0.00 H new ATOM 0 HG22 THR A 28 5.655 -3.171 1.225 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.120 -4.158 1.011 1.00 0.00 H new ATOM 423 N PRO A 29 6.981 -3.546 -1.386 1.00 0.00 N ATOM 424 CA PRO A 29 6.110 -4.394 -2.205 1.00 0.00 C ATOM 425 C PRO A 29 5.037 -5.093 -1.376 1.00 0.00 C ATOM 426 O PRO A 29 5.341 -5.920 -0.517 1.00 0.00 O ATOM 427 CB PRO A 29 7.075 -5.421 -2.804 1.00 0.00 C ATOM 428 CG PRO A 29 8.211 -5.479 -1.843 1.00 0.00 C ATOM 429 CD PRO A 29 8.344 -4.093 -1.275 1.00 0.00 C ATOM 0 HA PRO A 29 5.563 -3.817 -2.951 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.599 -6.395 -2.913 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.411 -5.118 -3.796 1.00 0.00 H new ATOM 0 HG2 PRO A 29 8.019 -6.207 -1.055 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.130 -5.786 -2.343 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.685 -4.114 -0.240 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.063 -3.496 -1.836 1.00 0.00 H new ATOM 437 N LYS A 30 3.779 -4.755 -1.640 1.00 0.00 N ATOM 438 CA LYS A 30 2.659 -5.350 -0.921 1.00 0.00 C ATOM 439 C LYS A 30 2.660 -6.868 -1.074 1.00 0.00 C ATOM 440 O LYS A 30 2.987 -7.410 -2.130 1.00 0.00 O ATOM 441 CB LYS A 30 1.336 -4.776 -1.430 1.00 0.00 C ATOM 442 CG LYS A 30 0.112 -5.493 -0.887 1.00 0.00 C ATOM 443 CD LYS A 30 -1.044 -5.449 -1.872 1.00 0.00 C ATOM 444 CE LYS A 30 -2.050 -4.369 -1.504 1.00 0.00 C ATOM 445 NZ LYS A 30 -3.255 -4.413 -2.376 1.00 0.00 N ATOM 0 H LYS A 30 3.510 -4.071 -2.347 1.00 0.00 H new ATOM 0 HA LYS A 30 2.769 -5.109 0.136 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.279 -3.722 -1.159 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.323 -4.826 -2.519 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.365 -6.530 -0.668 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.193 -5.033 0.053 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.661 -5.264 -2.876 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.541 -6.419 -1.894 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.350 -4.492 -0.463 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.578 -3.390 -1.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.090 -4.120 -1.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.125 -3.768 -3.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.394 -5.382 -2.728 1.00 0.00 H new ATOM 459 N PRO A 31 2.282 -7.573 0.004 1.00 0.00 N ATOM 460 CA PRO A 31 2.229 -9.037 0.013 1.00 0.00 C ATOM 461 C PRO A 31 1.102 -9.582 -0.860 1.00 0.00 C ATOM 462 O PRO A 31 1.191 -9.490 -2.083 1.00 0.00 O ATOM 463 CB PRO A 31 1.976 -9.374 1.485 1.00 0.00 C ATOM 464 CG PRO A 31 1.302 -8.166 2.039 1.00 0.00 C ATOM 465 CD PRO A 31 1.878 -6.992 1.296 1.00 0.00 C ATOM 0 HA PRO A 31 3.140 -9.480 -0.389 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.348 -10.259 1.586 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.908 -9.583 2.009 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.222 -8.224 1.901 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.482 -8.076 3.110 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.143 -6.198 1.167 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.727 -6.558 1.825 1.00 0.00 H new TER 473 PRO A 31 HETATM 474 ZN ZN A 32 6.567 0.770 4.616 1.00 0.00 ZN