USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 340 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 SER OG : rot 180:sc= 0.848 USER MOD Set 1.2: A 44 THR OG1 : rot 133:sc= 0.972 USER MOD Set 2.1: A 9 THR OG1 : rot 134:sc= 1.26 USER MOD Set 2.2: A 27 LYS NZ :NH3+ 151:sc= 0.0233 (180deg=-0.223) USER MOD Single : A 1 LYS N :NH3+ -172:sc= 1.23 (180deg=1.16) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0341 X(o=-0.034,f=-0.028) USER MOD Single : A 10 TYR OH : rot -157:sc= 0.692 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 66:sc= 0.487 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HE2:sc= -0.746 K(o=-0.75,f=-3.1!) USER MOD Single : A 25 LYS NZ :NH3+ 150:sc= 1.24 (180deg=1.16) USER MOD Single : A 26 ASN : amide:sc= 1.16 K(o=1.2,f=0) USER MOD Single : A 29 HIS :FLIP no HE2:sc= 0.285 F(o=-1.1,f=0.29) USER MOD Single : A 45 LYS NZ :NH3+ 176:sc= 0.824 (180deg=0.802) USER MOD Single : A 46 ASN : amide:sc= -1.8! C(o=-1.8!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.744 10.920 1.932 1.00 0.00 N ATOM 2 CA LYS A 1 11.383 11.083 2.434 1.00 0.00 C ATOM 3 C LYS A 1 10.522 9.957 1.952 1.00 0.00 C ATOM 4 O LYS A 1 11.009 9.006 1.341 1.00 0.00 O ATOM 5 CB LYS A 1 10.779 12.415 2.000 1.00 0.00 C ATOM 6 CG LYS A 1 11.409 13.618 2.639 1.00 0.00 C ATOM 7 CD LYS A 1 10.712 14.886 2.193 1.00 0.00 C ATOM 8 CE LYS A 1 11.318 16.120 2.831 1.00 0.00 C ATOM 9 NZ LYS A 1 10.628 17.365 2.416 1.00 0.00 N ATOM 0 H1 LYS A 1 13.365 11.625 2.378 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.086 9.964 2.159 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.752 11.054 0.901 1.00 0.00 H new ATOM 0 HA LYS A 1 11.427 11.072 3.523 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.868 12.505 0.917 1.00 0.00 H new ATOM 0 HB3 LYS A 1 9.714 12.411 2.233 1.00 0.00 H new ATOM 0 HG2 LYS A 1 11.355 13.530 3.724 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.465 13.665 2.375 1.00 0.00 H new ATOM 0 HD2 LYS A 1 10.773 14.971 1.108 1.00 0.00 H new ATOM 0 HD3 LYS A 1 9.654 14.828 2.449 1.00 0.00 H new ATOM 0 HE2 LYS A 1 11.271 16.026 3.916 1.00 0.00 H new ATOM 0 HE3 LYS A 1 12.372 16.185 2.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 11.077 18.181 2.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 10.694 17.471 1.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 9.627 17.317 2.695 1.00 0.00 H new ATOM 25 N THR A 2 9.262 10.058 2.217 1.00 0.00 N ATOM 26 CA THR A 2 8.311 9.064 1.825 1.00 0.00 C ATOM 27 C THR A 2 7.217 9.664 0.950 1.00 0.00 C ATOM 28 O THR A 2 6.867 10.845 1.090 1.00 0.00 O ATOM 29 CB THR A 2 7.719 8.379 3.066 1.00 0.00 C ATOM 30 OG1 THR A 2 7.487 9.361 4.099 1.00 0.00 O ATOM 31 CG2 THR A 2 8.656 7.300 3.580 1.00 0.00 C ATOM 0 H THR A 2 8.854 10.846 2.720 1.00 0.00 H new ATOM 0 HA THR A 2 8.825 8.310 1.229 1.00 0.00 H new ATOM 0 HB THR A 2 6.774 7.912 2.790 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.108 8.922 4.889 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.219 6.827 4.459 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.809 6.551 2.803 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.614 7.747 3.847 1.00 0.00 H new ATOM 39 N CYS A 3 6.730 8.878 0.029 1.00 0.00 N ATOM 40 CA CYS A 3 5.699 9.301 -0.880 1.00 0.00 C ATOM 41 C CYS A 3 4.542 8.329 -0.818 1.00 0.00 C ATOM 42 O CYS A 3 4.732 7.123 -0.978 1.00 0.00 O ATOM 43 CB CYS A 3 6.252 9.332 -2.297 1.00 0.00 C ATOM 44 SG CYS A 3 7.727 10.372 -2.513 1.00 0.00 S ATOM 0 H CYS A 3 7.040 7.917 -0.113 1.00 0.00 H new ATOM 0 HA CYS A 3 5.356 10.297 -0.599 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.494 8.314 -2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.471 9.688 -2.970 1.00 0.00 H new ATOM 49 N GLU A 4 3.375 8.836 -0.566 1.00 0.00 N ATOM 50 CA GLU A 4 2.184 8.036 -0.505 1.00 0.00 C ATOM 51 C GLU A 4 1.585 7.990 -1.915 1.00 0.00 C ATOM 52 O GLU A 4 1.087 9.002 -2.418 1.00 0.00 O ATOM 53 CB GLU A 4 1.224 8.688 0.495 1.00 0.00 C ATOM 54 CG GLU A 4 -0.016 7.898 0.819 1.00 0.00 C ATOM 55 CD GLU A 4 -0.867 8.588 1.852 1.00 0.00 C ATOM 56 OE1 GLU A 4 -0.419 8.737 2.996 1.00 0.00 O ATOM 57 OE2 GLU A 4 -2.013 8.989 1.545 1.00 0.00 O ATOM 0 H GLU A 4 3.217 9.829 -0.394 1.00 0.00 H new ATOM 0 HA GLU A 4 2.385 7.017 -0.174 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.766 8.875 1.422 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.922 9.658 0.101 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.599 7.748 -0.090 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.267 6.910 1.183 1.00 0.00 H new ATOM 64 N ASN A 5 1.662 6.840 -2.553 1.00 0.00 N ATOM 65 CA ASN A 5 1.232 6.689 -3.945 1.00 0.00 C ATOM 66 C ASN A 5 0.401 5.423 -4.096 1.00 0.00 C ATOM 67 O ASN A 5 0.606 4.471 -3.364 1.00 0.00 O ATOM 68 CB ASN A 5 2.481 6.629 -4.857 1.00 0.00 C ATOM 69 CG ASN A 5 2.167 6.497 -6.344 1.00 0.00 C ATOM 70 OD1 ASN A 5 1.999 7.493 -7.046 1.00 0.00 O ATOM 71 ND2 ASN A 5 2.109 5.284 -6.832 1.00 0.00 N ATOM 0 H ASN A 5 2.021 5.983 -2.132 1.00 0.00 H new ATOM 0 HA ASN A 5 0.617 7.541 -4.236 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.074 7.530 -4.701 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.099 5.785 -4.552 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.919 5.142 -7.824 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.253 4.481 -6.220 1.00 0.00 H new ATOM 78 N LEU A 6 -0.529 5.423 -5.030 1.00 0.00 N ATOM 79 CA LEU A 6 -1.408 4.281 -5.252 1.00 0.00 C ATOM 80 C LEU A 6 -0.671 3.007 -5.631 1.00 0.00 C ATOM 81 O LEU A 6 0.297 3.020 -6.411 1.00 0.00 O ATOM 82 CB LEU A 6 -2.486 4.598 -6.285 1.00 0.00 C ATOM 83 CG LEU A 6 -3.582 5.549 -5.820 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.505 5.891 -6.952 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.377 4.906 -4.721 1.00 0.00 C ATOM 0 H LEU A 6 -0.700 6.209 -5.657 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.883 4.091 -4.289 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.006 5.027 -7.165 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.950 3.663 -6.599 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.111 6.462 -5.457 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.280 6.571 -6.597 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.939 6.371 -7.751 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.968 4.980 -7.332 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.160 5.589 -4.391 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.830 3.986 -5.090 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.719 4.676 -3.883 1.00 0.00 H new ATOM 97 N ALA A 7 -1.119 1.922 -5.044 1.00 0.00 N ATOM 98 CA ALA A 7 -0.592 0.612 -5.323 1.00 0.00 C ATOM 99 C ALA A 7 -1.033 0.197 -6.713 1.00 0.00 C ATOM 100 O ALA A 7 -2.193 0.434 -7.100 1.00 0.00 O ATOM 101 CB ALA A 7 -1.097 -0.367 -4.289 1.00 0.00 C ATOM 0 H ALA A 7 -1.868 1.927 -4.352 1.00 0.00 H new ATOM 0 HA ALA A 7 0.497 0.625 -5.281 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.697 -1.359 -4.501 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.772 -0.049 -3.298 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.186 -0.400 -4.321 1.00 0.00 H new ATOM 107 N ASP A 8 -0.146 -0.419 -7.453 1.00 0.00 N ATOM 108 CA ASP A 8 -0.435 -0.749 -8.833 1.00 0.00 C ATOM 109 C ASP A 8 -0.830 -2.191 -8.989 1.00 0.00 C ATOM 110 O ASP A 8 -1.835 -2.491 -9.622 1.00 0.00 O ATOM 111 CB ASP A 8 0.747 -0.421 -9.752 1.00 0.00 C ATOM 112 CG ASP A 8 0.487 -0.809 -11.200 1.00 0.00 C ATOM 113 OD1 ASP A 8 -0.188 -0.046 -11.932 1.00 0.00 O ATOM 114 OD2 ASP A 8 0.967 -1.874 -11.641 1.00 0.00 O ATOM 0 H ASP A 8 0.779 -0.703 -7.129 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.281 -0.130 -9.131 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.959 0.647 -9.698 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.636 -0.941 -9.394 1.00 0.00 H new ATOM 119 N THR A 9 -0.071 -3.090 -8.397 1.00 0.00 N ATOM 120 CA THR A 9 -0.348 -4.485 -8.545 1.00 0.00 C ATOM 121 C THR A 9 -1.553 -4.902 -7.685 1.00 0.00 C ATOM 122 O THR A 9 -2.199 -5.926 -7.950 1.00 0.00 O ATOM 123 CB THR A 9 0.882 -5.315 -8.176 1.00 0.00 C ATOM 124 OG1 THR A 9 2.051 -4.708 -8.758 1.00 0.00 O ATOM 125 CG2 THR A 9 0.755 -6.698 -8.738 1.00 0.00 C ATOM 0 H THR A 9 0.737 -2.871 -7.814 1.00 0.00 H new ATOM 0 HA THR A 9 -0.596 -4.672 -9.590 1.00 0.00 H new ATOM 0 HB THR A 9 0.964 -5.359 -7.090 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.762 -4.657 -8.086 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.636 -7.282 -8.470 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.135 -7.176 -8.330 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.672 -6.643 -9.823 1.00 0.00 H new ATOM 133 N TYR A 10 -1.860 -4.104 -6.677 1.00 0.00 N ATOM 134 CA TYR A 10 -2.992 -4.372 -5.816 1.00 0.00 C ATOM 135 C TYR A 10 -4.267 -4.045 -6.571 1.00 0.00 C ATOM 136 O TYR A 10 -4.398 -2.959 -7.142 1.00 0.00 O ATOM 137 CB TYR A 10 -2.906 -3.552 -4.517 1.00 0.00 C ATOM 138 CG TYR A 10 -4.014 -3.843 -3.513 1.00 0.00 C ATOM 139 CD1 TYR A 10 -3.859 -4.817 -2.536 1.00 0.00 C ATOM 140 CD2 TYR A 10 -5.211 -3.141 -3.546 1.00 0.00 C ATOM 141 CE1 TYR A 10 -4.864 -5.080 -1.623 1.00 0.00 C ATOM 142 CE2 TYR A 10 -6.218 -3.397 -2.645 1.00 0.00 C ATOM 143 CZ TYR A 10 -6.045 -4.365 -1.686 1.00 0.00 C ATOM 144 OH TYR A 10 -7.050 -4.610 -0.781 1.00 0.00 O ATOM 0 H TYR A 10 -1.337 -3.262 -6.436 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.990 -5.425 -5.536 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.944 -3.745 -4.043 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.930 -2.492 -4.769 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.938 -5.379 -2.488 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.355 -2.377 -4.296 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.727 -5.838 -0.866 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.141 -2.839 -2.691 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.907 -4.319 -1.157 1.00 0.00 H new ATOM 154 N LYS A 11 -5.176 -4.976 -6.600 1.00 0.00 N ATOM 155 CA LYS A 11 -6.419 -4.816 -7.314 1.00 0.00 C ATOM 156 C LYS A 11 -7.582 -4.832 -6.362 1.00 0.00 C ATOM 157 O LYS A 11 -7.607 -5.624 -5.412 1.00 0.00 O ATOM 158 CB LYS A 11 -6.571 -5.933 -8.332 1.00 0.00 C ATOM 159 CG LYS A 11 -5.519 -5.909 -9.424 1.00 0.00 C ATOM 160 CD LYS A 11 -5.538 -7.174 -10.259 1.00 0.00 C ATOM 161 CE LYS A 11 -5.176 -8.389 -9.415 1.00 0.00 C ATOM 162 NZ LYS A 11 -4.965 -9.589 -10.237 1.00 0.00 N ATOM 0 H LYS A 11 -5.079 -5.875 -6.127 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.405 -3.855 -7.828 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.525 -6.892 -7.816 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.558 -5.864 -8.789 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.686 -5.046 -10.069 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.533 -5.786 -8.975 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.527 -7.311 -10.695 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.835 -7.079 -11.086 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.272 -8.177 -8.844 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.971 -8.579 -8.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.721 -10.392 -9.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.836 -9.807 -10.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.189 -9.418 -10.908 1.00 0.00 H new ATOM 176 N GLY A 12 -8.531 -3.969 -6.609 1.00 0.00 N ATOM 177 CA GLY A 12 -9.703 -3.903 -5.796 1.00 0.00 C ATOM 178 C GLY A 12 -9.580 -2.849 -4.721 1.00 0.00 C ATOM 179 O GLY A 12 -8.585 -2.094 -4.689 1.00 0.00 O ATOM 0 H GLY A 12 -8.509 -3.298 -7.377 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.568 -3.685 -6.422 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.881 -4.874 -5.334 1.00 0.00 H new ATOM 183 N PRO A 13 -10.582 -2.729 -3.854 1.00 0.00 N ATOM 184 CA PRO A 13 -10.546 -1.809 -2.744 1.00 0.00 C ATOM 185 C PRO A 13 -9.810 -2.419 -1.552 1.00 0.00 C ATOM 186 O PRO A 13 -9.530 -3.631 -1.519 1.00 0.00 O ATOM 187 CB PRO A 13 -12.034 -1.588 -2.390 1.00 0.00 C ATOM 188 CG PRO A 13 -12.818 -2.486 -3.303 1.00 0.00 C ATOM 189 CD PRO A 13 -11.843 -3.467 -3.890 1.00 0.00 C ATOM 0 HA PRO A 13 -10.023 -0.885 -2.991 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -12.226 -1.831 -1.345 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -12.317 -0.545 -2.532 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -13.604 -3.004 -2.754 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -13.305 -1.908 -4.088 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.791 -4.385 -3.305 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -12.117 -3.751 -4.906 1.00 0.00 H new ATOM 197 N CYS A 14 -9.488 -1.600 -0.603 1.00 0.00 N ATOM 198 CA CYS A 14 -8.836 -2.048 0.587 1.00 0.00 C ATOM 199 C CYS A 14 -9.860 -2.493 1.603 1.00 0.00 C ATOM 200 O CYS A 14 -10.584 -1.668 2.183 1.00 0.00 O ATOM 201 CB CYS A 14 -7.960 -0.956 1.182 1.00 0.00 C ATOM 202 SG CYS A 14 -7.225 -1.411 2.786 1.00 0.00 S ATOM 0 H CYS A 14 -9.670 -0.597 -0.631 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.197 -2.890 0.322 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.161 -0.718 0.479 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.555 -0.051 1.307 1.00 0.00 H new ATOM 207 N PHE A 15 -9.963 -3.784 1.784 1.00 0.00 N ATOM 208 CA PHE A 15 -10.855 -4.333 2.771 1.00 0.00 C ATOM 209 C PHE A 15 -10.093 -4.479 4.066 1.00 0.00 C ATOM 210 O PHE A 15 -10.477 -3.933 5.107 1.00 0.00 O ATOM 211 CB PHE A 15 -11.381 -5.698 2.322 1.00 0.00 C ATOM 212 CG PHE A 15 -12.044 -5.683 0.977 1.00 0.00 C ATOM 213 CD1 PHE A 15 -11.457 -6.314 -0.106 1.00 0.00 C ATOM 214 CD2 PHE A 15 -13.246 -5.030 0.794 1.00 0.00 C ATOM 215 CE1 PHE A 15 -12.062 -6.294 -1.341 1.00 0.00 C ATOM 216 CE2 PHE A 15 -13.856 -5.006 -0.437 1.00 0.00 C ATOM 217 CZ PHE A 15 -13.264 -5.640 -1.506 1.00 0.00 C ATOM 0 H PHE A 15 -9.436 -4.479 1.256 1.00 0.00 H new ATOM 0 HA PHE A 15 -11.709 -3.669 2.904 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.552 -6.406 2.300 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -12.092 -6.063 3.063 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -10.515 -6.827 0.020 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -13.714 -4.531 1.630 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -11.596 -6.790 -2.180 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -14.797 -4.491 -0.565 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.742 -5.625 -2.474 1.00 0.00 H new ATOM 227 N THR A 16 -8.994 -5.192 3.982 1.00 0.00 N ATOM 228 CA THR A 16 -8.136 -5.413 5.095 1.00 0.00 C ATOM 229 C THR A 16 -6.863 -4.605 4.876 1.00 0.00 C ATOM 230 O THR A 16 -6.062 -4.920 3.973 1.00 0.00 O ATOM 231 CB THR A 16 -7.790 -6.905 5.186 1.00 0.00 C ATOM 232 OG1 THR A 16 -8.997 -7.670 5.037 1.00 0.00 O ATOM 233 CG2 THR A 16 -7.148 -7.240 6.526 1.00 0.00 C ATOM 0 H THR A 16 -8.677 -5.636 3.120 1.00 0.00 H new ATOM 0 HA THR A 16 -8.625 -5.107 6.020 1.00 0.00 H new ATOM 0 HB THR A 16 -7.080 -7.148 4.396 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.787 -8.626 5.092 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.914 -8.304 6.561 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.231 -6.663 6.645 1.00 0.00 H new ATOM 0 HG23 THR A 16 -7.839 -6.994 7.332 1.00 0.00 H new ATOM 241 N THR A 17 -6.673 -3.576 5.676 1.00 0.00 N ATOM 242 CA THR A 17 -5.541 -2.691 5.516 1.00 0.00 C ATOM 243 C THR A 17 -4.218 -3.433 5.712 1.00 0.00 C ATOM 244 O THR A 17 -3.229 -3.121 5.055 1.00 0.00 O ATOM 245 CB THR A 17 -5.630 -1.424 6.431 1.00 0.00 C ATOM 246 OG1 THR A 17 -4.545 -0.530 6.142 1.00 0.00 O ATOM 247 CG2 THR A 17 -5.598 -1.784 7.914 1.00 0.00 C ATOM 0 H THR A 17 -7.293 -3.332 6.448 1.00 0.00 H new ATOM 0 HA THR A 17 -5.572 -2.331 4.488 1.00 0.00 H new ATOM 0 HB THR A 17 -6.584 -0.941 6.219 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.640 -0.184 5.230 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.662 -0.874 8.511 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.442 -2.432 8.149 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.667 -2.303 8.142 1.00 0.00 H new ATOM 255 N GLY A 18 -4.234 -4.446 6.566 1.00 0.00 N ATOM 256 CA GLY A 18 -3.067 -5.242 6.818 1.00 0.00 C ATOM 257 C GLY A 18 -2.624 -6.003 5.589 1.00 0.00 C ATOM 258 O GLY A 18 -1.432 -6.094 5.306 1.00 0.00 O ATOM 0 H GLY A 18 -5.058 -4.729 7.096 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.256 -4.598 7.158 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.275 -5.945 7.624 1.00 0.00 H new ATOM 262 N SER A 19 -3.579 -6.522 4.842 1.00 0.00 N ATOM 263 CA SER A 19 -3.288 -7.254 3.630 1.00 0.00 C ATOM 264 C SER A 19 -2.768 -6.307 2.551 1.00 0.00 C ATOM 265 O SER A 19 -1.842 -6.648 1.811 1.00 0.00 O ATOM 266 CB SER A 19 -4.531 -7.991 3.165 1.00 0.00 C ATOM 267 OG SER A 19 -5.035 -8.811 4.212 1.00 0.00 O ATOM 0 H SER A 19 -4.573 -6.447 5.059 1.00 0.00 H new ATOM 0 HA SER A 19 -2.509 -7.989 3.830 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.292 -7.275 2.855 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.296 -8.603 2.295 1.00 0.00 H new ATOM 0 HG SER A 19 -5.838 -9.281 3.902 1.00 0.00 H new ATOM 273 N CYS A 20 -3.347 -5.116 2.493 1.00 0.00 N ATOM 274 CA CYS A 20 -2.904 -4.071 1.572 1.00 0.00 C ATOM 275 C CYS A 20 -1.452 -3.693 1.889 1.00 0.00 C ATOM 276 O CYS A 20 -0.580 -3.672 1.005 1.00 0.00 O ATOM 277 CB CYS A 20 -3.825 -2.849 1.702 1.00 0.00 C ATOM 278 SG CYS A 20 -3.294 -1.396 0.762 1.00 0.00 S ATOM 0 H CYS A 20 -4.135 -4.844 3.080 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.953 -4.435 0.546 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.826 -3.130 1.375 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.898 -2.577 2.755 1.00 0.00 H new ATOM 283 N ASP A 21 -1.196 -3.479 3.172 1.00 0.00 N ATOM 284 CA ASP A 21 0.124 -3.144 3.688 1.00 0.00 C ATOM 285 C ASP A 21 1.121 -4.233 3.346 1.00 0.00 C ATOM 286 O ASP A 21 2.205 -3.964 2.821 1.00 0.00 O ATOM 287 CB ASP A 21 0.031 -2.941 5.205 1.00 0.00 C ATOM 288 CG ASP A 21 1.362 -2.754 5.878 1.00 0.00 C ATOM 289 OD1 ASP A 21 1.794 -3.682 6.614 1.00 0.00 O ATOM 290 OD2 ASP A 21 1.998 -1.692 5.707 1.00 0.00 O ATOM 0 H ASP A 21 -1.912 -3.534 3.896 1.00 0.00 H new ATOM 0 HA ASP A 21 0.474 -2.221 3.225 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.593 -2.070 5.407 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.470 -3.802 5.647 1.00 0.00 H new ATOM 295 N ASP A 22 0.712 -5.466 3.580 1.00 0.00 N ATOM 296 CA ASP A 22 1.529 -6.642 3.299 1.00 0.00 C ATOM 297 C ASP A 22 1.834 -6.757 1.810 1.00 0.00 C ATOM 298 O ASP A 22 2.974 -7.028 1.423 1.00 0.00 O ATOM 299 CB ASP A 22 0.826 -7.907 3.781 1.00 0.00 C ATOM 300 CG ASP A 22 1.648 -9.163 3.555 1.00 0.00 C ATOM 301 OD1 ASP A 22 1.373 -9.901 2.587 1.00 0.00 O ATOM 302 OD2 ASP A 22 2.582 -9.429 4.342 1.00 0.00 O ATOM 0 H ASP A 22 -0.203 -5.686 3.973 1.00 0.00 H new ATOM 0 HA ASP A 22 2.471 -6.529 3.836 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.604 -7.811 4.844 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.128 -8.006 3.264 1.00 0.00 H new ATOM 307 N HIS A 23 0.827 -6.515 0.977 1.00 0.00 N ATOM 308 CA HIS A 23 0.988 -6.587 -0.468 1.00 0.00 C ATOM 309 C HIS A 23 1.987 -5.539 -0.931 1.00 0.00 C ATOM 310 O HIS A 23 2.888 -5.832 -1.714 1.00 0.00 O ATOM 311 CB HIS A 23 -0.370 -6.413 -1.195 1.00 0.00 C ATOM 312 CG HIS A 23 -0.290 -6.494 -2.705 1.00 0.00 C ATOM 313 ND1 HIS A 23 -0.531 -7.638 -3.436 1.00 0.00 N ATOM 314 CD2 HIS A 23 0.011 -5.534 -3.616 1.00 0.00 C ATOM 315 CE1 HIS A 23 -0.371 -7.349 -4.726 1.00 0.00 C ATOM 316 NE2 HIS A 23 -0.040 -6.082 -4.892 1.00 0.00 N ATOM 0 H HIS A 23 -0.114 -6.266 1.282 1.00 0.00 H new ATOM 0 HA HIS A 23 1.371 -7.575 -0.722 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.059 -7.179 -0.839 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.795 -5.448 -0.918 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -0.788 -8.549 -3.054 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.252 -4.507 -3.386 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -0.496 -8.058 -5.531 1.00 0.00 H new ATOM 324 N CYS A 24 1.854 -4.339 -0.428 1.00 0.00 N ATOM 325 CA CYS A 24 2.750 -3.280 -0.803 1.00 0.00 C ATOM 326 C CYS A 24 4.172 -3.490 -0.297 1.00 0.00 C ATOM 327 O CYS A 24 5.119 -3.083 -0.944 1.00 0.00 O ATOM 328 CB CYS A 24 2.182 -1.907 -0.467 1.00 0.00 C ATOM 329 SG CYS A 24 0.720 -1.516 -1.479 1.00 0.00 S ATOM 0 H CYS A 24 1.133 -4.072 0.242 1.00 0.00 H new ATOM 0 HA CYS A 24 2.834 -3.315 -1.889 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.913 -1.873 0.589 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.948 -1.148 -0.626 1.00 0.00 H new ATOM 334 N LYS A 25 4.325 -4.154 0.829 1.00 0.00 N ATOM 335 CA LYS A 25 5.653 -4.479 1.335 1.00 0.00 C ATOM 336 C LYS A 25 6.294 -5.609 0.528 1.00 0.00 C ATOM 337 O LYS A 25 7.479 -5.552 0.190 1.00 0.00 O ATOM 338 CB LYS A 25 5.592 -4.863 2.811 1.00 0.00 C ATOM 339 CG LYS A 25 5.315 -3.699 3.736 1.00 0.00 C ATOM 340 CD LYS A 25 5.027 -4.172 5.146 1.00 0.00 C ATOM 341 CE LYS A 25 4.892 -2.999 6.092 1.00 0.00 C ATOM 342 NZ LYS A 25 4.319 -3.395 7.393 1.00 0.00 N ATOM 0 H LYS A 25 3.555 -4.480 1.413 1.00 0.00 H new ATOM 0 HA LYS A 25 6.271 -3.587 1.228 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.816 -5.616 2.949 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.538 -5.324 3.096 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.173 -3.026 3.744 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.465 -3.128 3.361 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.109 -4.760 5.156 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.829 -4.827 5.485 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.871 -2.548 6.251 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.260 -2.237 5.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.688 -2.771 8.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.283 -3.314 7.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.582 -4.379 7.603 1.00 0.00 H new ATOM 356 N ASN A 26 5.500 -6.603 0.192 1.00 0.00 N ATOM 357 CA ASN A 26 6.009 -7.787 -0.501 1.00 0.00 C ATOM 358 C ASN A 26 6.060 -7.637 -1.998 1.00 0.00 C ATOM 359 O ASN A 26 7.128 -7.708 -2.583 1.00 0.00 O ATOM 360 CB ASN A 26 5.224 -9.045 -0.137 1.00 0.00 C ATOM 361 CG ASN A 26 5.502 -9.530 1.261 1.00 0.00 C ATOM 362 OD1 ASN A 26 6.395 -10.340 1.481 1.00 0.00 O ATOM 363 ND2 ASN A 26 4.753 -9.057 2.205 1.00 0.00 N ATOM 0 H ASN A 26 4.498 -6.623 0.383 1.00 0.00 H new ATOM 0 HA ASN A 26 7.036 -7.892 -0.151 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.158 -8.843 -0.240 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.469 -9.837 -0.845 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.897 -9.357 3.169 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.019 -8.384 1.985 1.00 0.00 H new ATOM 370 N LYS A 27 4.925 -7.403 -2.612 1.00 0.00 N ATOM 371 CA LYS A 27 4.850 -7.352 -4.058 1.00 0.00 C ATOM 372 C LYS A 27 5.296 -6.010 -4.590 1.00 0.00 C ATOM 373 O LYS A 27 6.068 -5.937 -5.548 1.00 0.00 O ATOM 374 CB LYS A 27 3.434 -7.688 -4.558 1.00 0.00 C ATOM 375 CG LYS A 27 3.265 -7.577 -6.077 1.00 0.00 C ATOM 376 CD LYS A 27 4.243 -8.480 -6.816 1.00 0.00 C ATOM 377 CE LYS A 27 4.183 -8.285 -8.320 1.00 0.00 C ATOM 378 NZ LYS A 27 4.530 -6.897 -8.741 1.00 0.00 N ATOM 0 H LYS A 27 4.038 -7.244 -2.135 1.00 0.00 H new ATOM 0 HA LYS A 27 5.534 -8.109 -4.441 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.182 -8.702 -4.248 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.721 -7.020 -4.074 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.244 -7.844 -6.351 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.418 -6.543 -6.386 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.255 -8.279 -6.466 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.024 -9.521 -6.578 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.866 -8.986 -8.799 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.180 -8.526 -8.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.947 -6.917 -9.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.670 -6.312 -8.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.216 -6.492 -8.072 1.00 0.00 H new ATOM 392 N GLU A 28 4.840 -4.956 -3.975 1.00 0.00 N ATOM 393 CA GLU A 28 5.186 -3.634 -4.453 1.00 0.00 C ATOM 394 C GLU A 28 6.587 -3.238 -4.006 1.00 0.00 C ATOM 395 O GLU A 28 7.175 -2.303 -4.554 1.00 0.00 O ATOM 396 CB GLU A 28 4.144 -2.589 -4.030 1.00 0.00 C ATOM 397 CG GLU A 28 2.717 -2.912 -4.478 1.00 0.00 C ATOM 398 CD GLU A 28 2.576 -2.978 -5.980 1.00 0.00 C ATOM 399 OE1 GLU A 28 3.122 -3.901 -6.593 1.00 0.00 O ATOM 400 OE2 GLU A 28 1.905 -2.109 -6.579 1.00 0.00 O ATOM 0 H GLU A 28 4.236 -4.977 -3.153 1.00 0.00 H new ATOM 0 HA GLU A 28 5.183 -3.667 -5.542 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.160 -2.495 -2.944 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.431 -1.620 -4.438 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.413 -3.866 -4.047 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.038 -2.154 -4.087 1.00 0.00 H new ATOM 407 N HIS A 29 7.119 -3.979 -3.017 1.00 0.00 N ATOM 408 CA HIS A 29 8.464 -3.749 -2.447 1.00 0.00 C ATOM 409 C HIS A 29 8.583 -2.341 -1.870 1.00 0.00 C ATOM 410 O HIS A 29 9.675 -1.755 -1.816 1.00 0.00 O ATOM 411 CB HIS A 29 9.586 -4.008 -3.485 1.00 0.00 C ATOM 412 CG HIS A 29 9.779 -5.452 -3.872 1.00 0.00 C ATOM 413 ND1 HIS A 29 9.004 -6.271 -4.612 1.00 0.00 N flip ATOM 414 CD2 HIS A 29 10.887 -6.198 -3.532 1.00 0.00 C flip ATOM 415 CE1 HIS A 29 9.627 -7.519 -4.730 1.00 0.00 C flip ATOM 416 NE2 HIS A 29 10.759 -7.415 -4.060 1.00 0.00 N flip ATOM 0 H HIS A 29 6.626 -4.761 -2.586 1.00 0.00 H new ATOM 0 HA HIS A 29 8.593 -4.467 -1.637 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.367 -3.433 -4.385 1.00 0.00 H new ATOM 0 HB3 HIS A 29 10.525 -3.627 -3.084 1.00 0.00 H new ATOM 0 HD1 HIS A 29 8.104 -6.020 -5.022 1.00 0.00 H new ATOM 0 HD2 HIS A 29 11.720 -5.854 -2.937 1.00 0.00 H new ATOM 0 HE1 HIS A 29 9.258 -8.386 -5.259 1.00 0.00 H new ATOM 424 N LEU A 30 7.478 -1.822 -1.406 1.00 0.00 N ATOM 425 CA LEU A 30 7.423 -0.496 -0.857 1.00 0.00 C ATOM 426 C LEU A 30 7.595 -0.559 0.652 1.00 0.00 C ATOM 427 O LEU A 30 7.889 -1.624 1.207 1.00 0.00 O ATOM 428 CB LEU A 30 6.103 0.192 -1.242 1.00 0.00 C ATOM 429 CG LEU A 30 5.824 0.316 -2.748 1.00 0.00 C ATOM 430 CD1 LEU A 30 4.543 1.085 -3.003 1.00 0.00 C ATOM 431 CD2 LEU A 30 6.993 0.955 -3.481 1.00 0.00 C ATOM 0 H LEU A 30 6.584 -2.313 -1.399 1.00 0.00 H new ATOM 0 HA LEU A 30 8.237 0.099 -1.271 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.282 -0.359 -0.784 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.097 1.192 -0.808 1.00 0.00 H new ATOM 0 HG LEU A 30 5.699 -0.693 -3.141 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.370 1.158 -4.077 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.707 0.565 -2.535 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.629 2.086 -2.581 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.761 1.027 -4.544 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.172 1.953 -3.080 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.885 0.344 -3.345 1.00 0.00 H new ATOM 443 N ARG A 31 7.409 0.553 1.314 1.00 0.00 N ATOM 444 CA ARG A 31 7.658 0.635 2.733 1.00 0.00 C ATOM 445 C ARG A 31 6.440 0.160 3.521 1.00 0.00 C ATOM 446 O ARG A 31 6.571 -0.603 4.471 1.00 0.00 O ATOM 447 CB ARG A 31 8.029 2.072 3.099 1.00 0.00 C ATOM 448 CG ARG A 31 8.546 2.273 4.512 1.00 0.00 C ATOM 449 CD ARG A 31 8.925 3.724 4.711 1.00 0.00 C ATOM 450 NE ARG A 31 9.609 3.987 5.979 1.00 0.00 N ATOM 451 CZ ARG A 31 10.590 4.896 6.130 1.00 0.00 C ATOM 452 NH1 ARG A 31 11.141 5.479 5.056 1.00 0.00 N ATOM 453 NH2 ARG A 31 11.059 5.177 7.334 1.00 0.00 N ATOM 0 H ARG A 31 7.083 1.422 0.891 1.00 0.00 H new ATOM 0 HA ARG A 31 8.490 -0.019 2.993 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.788 2.422 2.400 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.151 2.703 2.959 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.783 1.984 5.234 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.411 1.633 4.688 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.569 4.038 3.889 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.024 4.335 4.661 1.00 0.00 H new ATOM 0 HE ARG A 31 9.325 3.449 6.797 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.817 5.234 4.120 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.884 6.167 5.174 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.677 4.704 8.153 1.00 0.00 H new ATOM 0 HH22 ARG A 31 11.803 5.867 7.444 1.00 0.00 H new ATOM 467 N SER A 32 5.270 0.584 3.112 1.00 0.00 N ATOM 468 CA SER A 32 4.045 0.218 3.788 1.00 0.00 C ATOM 469 C SER A 32 2.858 0.460 2.883 1.00 0.00 C ATOM 470 O SER A 32 3.026 0.996 1.781 1.00 0.00 O ATOM 471 CB SER A 32 3.917 1.011 5.092 1.00 0.00 C ATOM 472 OG SER A 32 4.169 2.398 4.879 1.00 0.00 O ATOM 0 H SER A 32 5.137 1.191 2.303 1.00 0.00 H new ATOM 0 HA SER A 32 4.070 -0.844 4.033 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.916 0.880 5.504 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.619 0.620 5.829 1.00 0.00 H new ATOM 0 HG SER A 32 4.079 2.881 5.727 1.00 0.00 H new ATOM 478 N GLY A 33 1.690 0.071 3.328 1.00 0.00 N ATOM 479 CA GLY A 33 0.488 0.281 2.573 1.00 0.00 C ATOM 480 C GLY A 33 -0.602 0.758 3.477 1.00 0.00 C ATOM 481 O GLY A 33 -0.845 0.159 4.530 1.00 0.00 O ATOM 0 H GLY A 33 1.549 -0.399 4.222 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.666 1.013 1.785 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.188 -0.646 2.085 1.00 0.00 H new ATOM 485 N ARG A 34 -1.232 1.835 3.123 1.00 0.00 N ATOM 486 CA ARG A 34 -2.257 2.394 3.949 1.00 0.00 C ATOM 487 C ARG A 34 -3.492 2.705 3.129 1.00 0.00 C ATOM 488 O ARG A 34 -3.418 3.000 1.933 1.00 0.00 O ATOM 489 CB ARG A 34 -1.734 3.610 4.732 1.00 0.00 C ATOM 490 CG ARG A 34 -1.197 4.743 3.876 1.00 0.00 C ATOM 491 CD ARG A 34 -0.548 5.822 4.732 1.00 0.00 C ATOM 492 NE ARG A 34 -1.437 6.298 5.804 1.00 0.00 N ATOM 493 CZ ARG A 34 -1.101 7.186 6.745 1.00 0.00 C ATOM 494 NH1 ARG A 34 0.031 7.875 6.641 1.00 0.00 N ATOM 495 NH2 ARG A 34 -1.929 7.433 7.757 1.00 0.00 N ATOM 0 H ARG A 34 -1.052 2.348 2.260 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.552 1.655 4.694 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -2.541 3.996 5.355 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.944 3.277 5.405 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.468 4.352 3.166 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.009 5.178 3.293 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.369 5.430 5.172 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.264 6.663 4.099 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.384 5.921 5.831 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.646 7.727 5.841 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.284 8.552 7.361 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.822 6.944 7.816 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.670 8.111 8.474 1.00 0.00 H new ATOM 509 N CYS A 35 -4.613 2.623 3.746 1.00 0.00 N ATOM 510 CA CYS A 35 -5.847 2.767 3.042 1.00 0.00 C ATOM 511 C CYS A 35 -6.530 4.047 3.448 1.00 0.00 C ATOM 512 O CYS A 35 -6.799 4.277 4.627 1.00 0.00 O ATOM 513 CB CYS A 35 -6.712 1.548 3.328 1.00 0.00 C ATOM 514 SG CYS A 35 -5.799 -0.021 3.091 1.00 0.00 S ATOM 0 H CYS A 35 -4.708 2.455 4.748 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.669 2.826 1.968 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.082 1.600 4.352 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.583 1.562 2.673 1.00 0.00 H new ATOM 519 N ARG A 36 -6.765 4.897 2.477 1.00 0.00 N ATOM 520 CA ARG A 36 -7.427 6.157 2.719 1.00 0.00 C ATOM 521 C ARG A 36 -8.940 5.968 2.675 1.00 0.00 C ATOM 522 O ARG A 36 -9.413 4.881 2.335 1.00 0.00 O ATOM 523 CB ARG A 36 -6.954 7.219 1.714 1.00 0.00 C ATOM 524 CG ARG A 36 -5.488 7.647 1.889 1.00 0.00 C ATOM 525 CD ARG A 36 -5.256 8.211 3.282 1.00 0.00 C ATOM 526 NE ARG A 36 -3.888 8.690 3.512 1.00 0.00 N ATOM 527 CZ ARG A 36 -3.451 9.180 4.683 1.00 0.00 C ATOM 528 NH1 ARG A 36 -4.287 9.245 5.735 1.00 0.00 N ATOM 529 NH2 ARG A 36 -2.185 9.564 4.808 1.00 0.00 N ATOM 0 H ARG A 36 -6.505 4.737 1.504 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.163 6.515 3.714 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.089 6.832 0.704 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.591 8.099 1.806 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.832 6.792 1.723 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.231 8.396 1.140 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.951 9.034 3.450 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.489 7.441 4.018 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.229 8.648 2.735 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.250 8.922 5.642 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.958 9.617 6.626 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.548 9.486 4.015 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.850 9.937 5.697 1.00 0.00 H new ATOM 543 N ASP A 37 -9.693 7.029 2.976 1.00 0.00 N ATOM 544 CA ASP A 37 -11.184 6.985 3.048 1.00 0.00 C ATOM 545 C ASP A 37 -11.791 6.679 1.682 1.00 0.00 C ATOM 546 O ASP A 37 -12.953 6.320 1.552 1.00 0.00 O ATOM 547 CB ASP A 37 -11.731 8.312 3.593 1.00 0.00 C ATOM 548 CG ASP A 37 -13.216 8.265 3.895 1.00 0.00 C ATOM 549 OD1 ASP A 37 -13.615 7.614 4.893 1.00 0.00 O ATOM 550 OD2 ASP A 37 -14.014 8.908 3.183 1.00 0.00 O ATOM 0 H ASP A 37 -9.302 7.949 3.179 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.467 6.183 3.729 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -11.190 8.575 4.502 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -11.539 9.102 2.867 1.00 0.00 H new ATOM 555 N ASP A 38 -10.964 6.824 0.678 1.00 0.00 N ATOM 556 CA ASP A 38 -11.275 6.493 -0.705 1.00 0.00 C ATOM 557 C ASP A 38 -11.429 4.981 -0.875 1.00 0.00 C ATOM 558 O ASP A 38 -11.938 4.511 -1.900 1.00 0.00 O ATOM 559 CB ASP A 38 -10.108 6.914 -1.589 1.00 0.00 C ATOM 560 CG ASP A 38 -9.816 8.394 -1.600 1.00 0.00 C ATOM 561 OD1 ASP A 38 -9.227 8.898 -0.620 1.00 0.00 O ATOM 562 OD2 ASP A 38 -10.123 9.059 -2.615 1.00 0.00 O ATOM 0 H ASP A 38 -10.019 7.189 0.797 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.199 7.003 -0.977 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -9.214 6.385 -1.260 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -10.311 6.592 -2.610 1.00 0.00 H new ATOM 567 N PHE A 39 -10.916 4.225 0.120 1.00 0.00 N ATOM 568 CA PHE A 39 -10.883 2.747 0.138 1.00 0.00 C ATOM 569 C PHE A 39 -9.902 2.208 -0.888 1.00 0.00 C ATOM 570 O PHE A 39 -9.884 1.023 -1.188 1.00 0.00 O ATOM 571 CB PHE A 39 -12.277 2.108 -0.041 1.00 0.00 C ATOM 572 CG PHE A 39 -13.228 2.361 1.088 1.00 0.00 C ATOM 573 CD1 PHE A 39 -14.138 3.398 1.026 1.00 0.00 C ATOM 574 CD2 PHE A 39 -13.213 1.556 2.212 1.00 0.00 C ATOM 575 CE1 PHE A 39 -15.015 3.629 2.062 1.00 0.00 C ATOM 576 CE2 PHE A 39 -14.090 1.783 3.251 1.00 0.00 C ATOM 577 CZ PHE A 39 -14.991 2.821 3.176 1.00 0.00 C ATOM 0 H PHE A 39 -10.502 4.638 0.956 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.538 2.462 1.132 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.719 2.485 -0.963 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -12.156 1.032 -0.163 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -14.162 4.035 0.154 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -12.507 0.741 2.277 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -15.721 4.444 2.001 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -14.070 1.147 4.123 1.00 0.00 H new ATOM 0 HZ PHE A 39 -15.678 3.001 3.990 1.00 0.00 H new ATOM 587 N ARG A 40 -9.055 3.072 -1.367 1.00 0.00 N ATOM 588 CA ARG A 40 -8.081 2.724 -2.363 1.00 0.00 C ATOM 589 C ARG A 40 -6.723 2.645 -1.651 1.00 0.00 C ATOM 590 O ARG A 40 -6.499 3.377 -0.664 1.00 0.00 O ATOM 591 CB ARG A 40 -8.078 3.818 -3.442 1.00 0.00 C ATOM 592 CG ARG A 40 -7.508 3.409 -4.790 1.00 0.00 C ATOM 593 CD ARG A 40 -8.403 2.402 -5.496 1.00 0.00 C ATOM 594 NE ARG A 40 -7.909 2.082 -6.839 1.00 0.00 N ATOM 595 CZ ARG A 40 -8.311 1.049 -7.590 1.00 0.00 C ATOM 596 NH1 ARG A 40 -9.157 0.148 -7.102 1.00 0.00 N ATOM 597 NH2 ARG A 40 -7.838 0.913 -8.823 1.00 0.00 N ATOM 0 H ARG A 40 -9.020 4.049 -1.075 1.00 0.00 H new ATOM 0 HA ARG A 40 -8.301 1.771 -2.844 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -9.102 4.161 -3.590 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.508 4.669 -3.070 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.388 4.292 -5.418 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.516 2.980 -4.651 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.461 1.489 -4.903 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -9.415 2.802 -5.566 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.199 2.698 -7.235 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.506 0.240 -6.148 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.458 -0.636 -7.682 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.173 1.593 -9.192 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.139 0.129 -9.401 1.00 0.00 H new ATOM 611 N CYS A 41 -5.857 1.771 -2.097 1.00 0.00 N ATOM 612 CA CYS A 41 -4.564 1.576 -1.454 1.00 0.00 C ATOM 613 C CYS A 41 -3.500 2.575 -1.854 1.00 0.00 C ATOM 614 O CYS A 41 -3.044 2.607 -3.004 1.00 0.00 O ATOM 615 CB CYS A 41 -4.047 0.162 -1.644 1.00 0.00 C ATOM 616 SG CYS A 41 -4.804 -1.051 -0.541 1.00 0.00 S ATOM 0 H CYS A 41 -6.017 1.175 -2.909 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.763 1.751 -0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.221 -0.142 -2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.968 0.156 -1.488 1.00 0.00 H new ATOM 621 N TRP A 42 -3.101 3.368 -0.894 1.00 0.00 N ATOM 622 CA TRP A 42 -2.019 4.297 -1.041 1.00 0.00 C ATOM 623 C TRP A 42 -0.840 3.742 -0.286 1.00 0.00 C ATOM 624 O TRP A 42 -0.869 3.617 0.930 1.00 0.00 O ATOM 625 CB TRP A 42 -2.384 5.677 -0.497 1.00 0.00 C ATOM 626 CG TRP A 42 -2.830 6.673 -1.530 1.00 0.00 C ATOM 627 CD1 TRP A 42 -2.029 7.524 -2.237 1.00 0.00 C ATOM 628 CD2 TRP A 42 -4.167 6.949 -1.956 1.00 0.00 C ATOM 629 NE1 TRP A 42 -2.784 8.305 -3.071 1.00 0.00 N ATOM 630 CE2 TRP A 42 -4.094 7.973 -2.924 1.00 0.00 C ATOM 631 CE3 TRP A 42 -5.413 6.434 -1.623 1.00 0.00 C ATOM 632 CZ2 TRP A 42 -5.220 8.484 -3.551 1.00 0.00 C ATOM 633 CZ3 TRP A 42 -6.526 6.944 -2.251 1.00 0.00 C ATOM 634 CH2 TRP A 42 -6.424 7.959 -3.203 1.00 0.00 C ATOM 0 H TRP A 42 -3.531 3.384 0.031 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.787 4.422 -2.099 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.179 5.561 0.240 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.519 6.084 0.028 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.954 7.574 -2.151 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.422 9.021 -3.701 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.506 5.650 -0.887 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -5.143 9.270 -4.288 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -7.500 6.550 -2.002 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -7.321 8.335 -3.673 1.00 0.00 H new ATOM 645 N CYS A 43 0.164 3.391 -0.979 1.00 0.00 N ATOM 646 CA CYS A 43 1.277 2.769 -0.372 1.00 0.00 C ATOM 647 C CYS A 43 2.478 3.684 -0.353 1.00 0.00 C ATOM 648 O CYS A 43 2.729 4.447 -1.298 1.00 0.00 O ATOM 649 CB CYS A 43 1.535 1.415 -1.016 1.00 0.00 C ATOM 650 SG CYS A 43 0.093 0.298 -0.838 1.00 0.00 S ATOM 0 H CYS A 43 0.244 3.524 -1.987 1.00 0.00 H new ATOM 0 HA CYS A 43 1.056 2.574 0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.762 1.552 -2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.411 0.955 -0.559 1.00 0.00 H new ATOM 655 N THR A 44 3.174 3.635 0.739 1.00 0.00 N ATOM 656 CA THR A 44 4.280 4.485 1.010 1.00 0.00 C ATOM 657 C THR A 44 5.533 3.978 0.293 1.00 0.00 C ATOM 658 O THR A 44 6.013 2.865 0.570 1.00 0.00 O ATOM 659 CB THR A 44 4.544 4.464 2.520 1.00 0.00 C ATOM 660 OG1 THR A 44 3.288 4.431 3.225 1.00 0.00 O ATOM 661 CG2 THR A 44 5.318 5.697 2.948 1.00 0.00 C ATOM 0 H THR A 44 2.976 2.976 1.492 1.00 0.00 H new ATOM 0 HA THR A 44 4.053 5.493 0.662 1.00 0.00 H new ATOM 0 HB THR A 44 5.133 3.578 2.756 1.00 0.00 H new ATOM 0 HG1 THR A 44 3.322 3.743 3.922 1.00 0.00 H new ATOM 0 HG21 THR A 44 5.494 5.661 4.023 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.274 5.727 2.425 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.743 6.590 2.704 1.00 0.00 H new ATOM 669 N LYS A 45 6.040 4.757 -0.621 1.00 0.00 N ATOM 670 CA LYS A 45 7.261 4.418 -1.296 1.00 0.00 C ATOM 671 C LYS A 45 8.344 5.361 -0.829 1.00 0.00 C ATOM 672 O LYS A 45 8.058 6.507 -0.454 1.00 0.00 O ATOM 673 CB LYS A 45 7.102 4.442 -2.835 1.00 0.00 C ATOM 674 CG LYS A 45 6.802 5.795 -3.469 1.00 0.00 C ATOM 675 CD LYS A 45 6.587 5.636 -4.972 1.00 0.00 C ATOM 676 CE LYS A 45 6.373 6.968 -5.682 1.00 0.00 C ATOM 677 NZ LYS A 45 7.592 7.820 -5.694 1.00 0.00 N ATOM 0 H LYS A 45 5.622 5.639 -0.918 1.00 0.00 H new ATOM 0 HA LYS A 45 7.537 3.394 -1.044 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.019 4.054 -3.278 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.301 3.754 -3.106 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.914 6.231 -3.011 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.627 6.483 -3.283 1.00 0.00 H new ATOM 0 HD2 LYS A 45 7.450 5.132 -5.407 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.723 4.994 -5.145 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.057 6.780 -6.708 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.563 7.509 -5.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.408 8.681 -6.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.842 8.081 -4.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 8.379 7.294 -6.124 1.00 0.00 H new ATOM 691 N ASN A 46 9.554 4.889 -0.796 1.00 0.00 N ATOM 692 CA ASN A 46 10.666 5.691 -0.320 1.00 0.00 C ATOM 693 C ASN A 46 11.201 6.577 -1.412 1.00 0.00 C ATOM 694 O ASN A 46 11.541 6.104 -2.514 1.00 0.00 O ATOM 695 CB ASN A 46 11.789 4.820 0.246 1.00 0.00 C ATOM 696 CG ASN A 46 11.436 4.148 1.561 1.00 0.00 C ATOM 697 OD1 ASN A 46 10.682 4.684 2.374 1.00 0.00 O ATOM 698 ND2 ASN A 46 11.972 2.973 1.780 1.00 0.00 N ATOM 0 H ASN A 46 9.808 3.947 -1.093 1.00 0.00 H new ATOM 0 HA ASN A 46 10.285 6.319 0.485 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.047 4.054 -0.486 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.677 5.435 0.390 1.00 0.00 H new ATOM 0 HD21 ASN A 46 11.769 2.473 2.646 1.00 0.00 H new ATOM 0 HD22 ASN A 46 12.592 2.558 1.085 1.00 0.00 H new ATOM 705 N CYS A 47 11.286 7.838 -1.117 1.00 0.00 N ATOM 706 CA CYS A 47 11.788 8.818 -2.034 1.00 0.00 C ATOM 707 C CYS A 47 12.931 9.548 -1.345 1.00 0.00 C ATOM 708 O CYS A 47 12.717 10.651 -0.762 1.00 0.00 O ATOM 709 CB CYS A 47 10.688 9.808 -2.413 1.00 0.00 C ATOM 710 SG CYS A 47 9.162 9.060 -3.072 1.00 0.00 S ATOM 711 OXT CYS A 47 14.046 8.993 -1.301 1.00 0.00 O ATOM 0 H CYS A 47 11.003 8.223 -0.216 1.00 0.00 H new ATOM 0 HA CYS A 47 12.134 8.337 -2.949 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.433 10.398 -1.532 1.00 0.00 H new ATOM 0 HB3 CYS A 47 11.085 10.500 -3.156 1.00 0.00 H new TER 716 CYS A 47