USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 482 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD Set 1.1: A 25 CYS SG : rot -109:sc= 1.22 USER MOD Set 1.2: A 58 GLN : amide:sc= 0.55 K(o=1.8,f=-2) USER MOD Set 2.1: A 3 LYS NZ :NH3+ -111:sc= 0.804 (180deg=0) USER MOD Set 2.2: A 14 THR OG1 : rot 180:sc= 0.677 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0341 USER MOD Single : A 12 TYR OH : rot 149:sc= -1.36 USER MOD Single : A 15 HIS : no HD1:sc= -2.17! K(o=-2.2!,f=-1.6) USER MOD Single : A 17 SER OG : rot 180:sc= 0.255 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.298) USER MOD Single : A 23 THR OG1 : rot 67:sc= 0.857 USER MOD Single : A 26 SER OG : rot 71:sc= 1.09 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.0928 K(o=-0.093,f=-2.2!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= -0.0366 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.0693 X(o=-0.069,f=-0.34) USER MOD Single : A 40 LYS NZ :NH3+ -116:sc= 0 (180deg=-0.155) USER MOD Single : A 42 MET CE :methyl -132:sc= -5.85! (180deg=-8.19!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= -0.215 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 89:sc= 0.0386 USER MOD Single : A 54 THR OG1 : rot -80:sc= -0.945 USER MOD Single : A 59 GLN : amide:sc= 0.155 X(o=0.16,f=0) USER MOD Single : A 61 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.361) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.547 12.792 -17.895 1.00 0.00 N ATOM 2 CA MET A 1 -6.988 12.631 -16.480 1.00 0.00 C ATOM 3 C MET A 1 -5.992 11.749 -15.710 1.00 0.00 C ATOM 4 O MET A 1 -6.089 10.538 -15.752 1.00 0.00 O ATOM 5 CB MET A 1 -8.354 11.945 -16.567 1.00 0.00 C ATOM 6 CG MET A 1 -9.464 12.982 -16.380 1.00 0.00 C ATOM 7 SD MET A 1 -9.441 13.589 -14.674 1.00 0.00 S ATOM 8 CE MET A 1 -11.230 13.769 -14.471 1.00 0.00 C ATOM 0 H1 MET A 1 -7.228 13.390 -18.405 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.609 13.240 -17.917 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.496 11.859 -18.351 1.00 0.00 H new ATOM 0 HA MET A 1 -7.042 13.584 -15.953 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.463 11.451 -17.533 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.433 11.172 -15.803 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.323 13.811 -17.074 1.00 0.00 H new ATOM 0 HG3 MET A 1 -10.433 12.538 -16.606 1.00 0.00 H new ATOM 0 HE1 MET A 1 -11.447 14.139 -13.469 1.00 0.00 H new ATOM 0 HE2 MET A 1 -11.611 14.475 -15.209 1.00 0.00 H new ATOM 0 HE3 MET A 1 -11.711 12.801 -14.612 1.00 0.00 H new ATOM 20 N PRO A 2 -5.059 12.378 -15.028 1.00 0.00 N ATOM 21 CA PRO A 2 -4.052 11.611 -14.252 1.00 0.00 C ATOM 22 C PRO A 2 -4.696 10.996 -12.999 1.00 0.00 C ATOM 23 O PRO A 2 -5.258 11.700 -12.181 1.00 0.00 O ATOM 24 CB PRO A 2 -3.012 12.660 -13.870 1.00 0.00 C ATOM 25 CG PRO A 2 -3.748 13.961 -13.889 1.00 0.00 C ATOM 26 CD PRO A 2 -4.849 13.832 -14.908 1.00 0.00 C ATOM 0 HA PRO A 2 -3.623 10.781 -14.813 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.592 12.459 -12.884 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -2.181 12.667 -14.575 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -4.159 14.186 -12.905 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -3.077 14.780 -14.149 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.756 14.340 -14.581 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -4.563 14.274 -15.863 1.00 0.00 H new ATOM 34 N LYS A 3 -4.623 9.689 -12.840 1.00 0.00 N ATOM 35 CA LYS A 3 -5.235 9.044 -11.638 1.00 0.00 C ATOM 36 C LYS A 3 -4.177 8.219 -10.886 1.00 0.00 C ATOM 37 O LYS A 3 -3.145 7.887 -11.438 1.00 0.00 O ATOM 38 CB LYS A 3 -6.331 8.127 -12.189 1.00 0.00 C ATOM 39 CG LYS A 3 -7.354 8.950 -12.987 1.00 0.00 C ATOM 40 CD LYS A 3 -8.605 9.184 -12.139 1.00 0.00 C ATOM 41 CE LYS A 3 -9.821 9.344 -13.055 1.00 0.00 C ATOM 42 NZ LYS A 3 -10.859 9.991 -12.205 1.00 0.00 N ATOM 0 H LYS A 3 -4.167 9.049 -13.490 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.632 9.777 -10.936 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.889 7.362 -12.828 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.829 7.609 -11.369 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.918 9.905 -13.279 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.619 8.426 -13.906 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.757 8.347 -11.458 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.479 10.076 -11.525 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.583 9.958 -13.924 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.163 8.379 -13.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.627 9.315 -12.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.434 10.287 -11.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.242 10.823 -12.697 1.00 0.00 H new ATOM 56 N PHE A 4 -4.422 7.880 -9.636 1.00 0.00 N ATOM 57 CA PHE A 4 -3.424 7.072 -8.869 1.00 0.00 C ATOM 58 C PHE A 4 -4.013 5.690 -8.532 1.00 0.00 C ATOM 59 O PHE A 4 -5.212 5.496 -8.592 1.00 0.00 O ATOM 60 CB PHE A 4 -3.148 7.882 -7.598 1.00 0.00 C ATOM 61 CG PHE A 4 -2.140 7.156 -6.736 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.538 6.593 -5.517 1.00 0.00 C ATOM 63 CD2 PHE A 4 -0.810 7.045 -7.157 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.604 5.920 -4.719 1.00 0.00 C ATOM 65 CE2 PHE A 4 0.124 6.372 -6.359 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.274 5.811 -5.140 1.00 0.00 C ATOM 0 H PHE A 4 -5.266 8.129 -9.121 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.509 6.892 -9.433 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.771 8.870 -7.861 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.074 8.031 -7.043 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.565 6.678 -5.192 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.504 7.478 -8.098 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.910 5.485 -3.779 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.150 6.286 -6.684 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.446 5.293 -4.524 1.00 0.00 H new ATOM 76 N TYR A 5 -3.181 4.727 -8.191 1.00 0.00 N ATOM 77 CA TYR A 5 -3.702 3.363 -7.866 1.00 0.00 C ATOM 78 C TYR A 5 -2.892 2.745 -6.712 1.00 0.00 C ATOM 79 O TYR A 5 -1.676 2.741 -6.744 1.00 0.00 O ATOM 80 CB TYR A 5 -3.495 2.561 -9.155 1.00 0.00 C ATOM 81 CG TYR A 5 -4.014 1.155 -8.977 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.332 0.944 -8.559 1.00 0.00 C ATOM 83 CD2 TYR A 5 -3.178 0.062 -9.233 1.00 0.00 C ATOM 84 CE1 TYR A 5 -5.816 -0.359 -8.398 1.00 0.00 C ATOM 85 CE2 TYR A 5 -3.661 -1.243 -9.072 1.00 0.00 C ATOM 86 CZ TYR A 5 -4.980 -1.453 -8.655 1.00 0.00 C ATOM 87 OH TYR A 5 -5.458 -2.737 -8.496 1.00 0.00 O ATOM 0 H TYR A 5 -2.168 4.831 -8.125 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.744 3.376 -7.547 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.013 3.047 -9.982 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.436 2.537 -9.412 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.977 1.787 -8.360 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.160 0.225 -9.555 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.834 -0.521 -8.076 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.016 -2.086 -9.270 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.751 -3.379 -8.716 1.00 0.00 H new ATOM 97 N CYS A 6 -3.550 2.210 -5.700 1.00 0.00 N ATOM 98 CA CYS A 6 -2.794 1.587 -4.568 1.00 0.00 C ATOM 99 C CYS A 6 -2.935 0.058 -4.620 1.00 0.00 C ATOM 100 O CYS A 6 -3.870 -0.495 -4.072 1.00 0.00 O ATOM 101 CB CYS A 6 -3.423 2.138 -3.281 1.00 0.00 C ATOM 102 SG CYS A 6 -2.400 1.661 -1.864 1.00 0.00 S ATOM 0 H CYS A 6 -4.566 2.181 -5.614 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.730 1.820 -4.619 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.503 3.224 -3.337 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.434 1.749 -3.161 1.00 0.00 H new ATOM 107 N ASP A 7 -2.018 -0.635 -5.273 1.00 0.00 N ATOM 108 CA ASP A 7 -2.124 -2.145 -5.346 1.00 0.00 C ATOM 109 C ASP A 7 -2.310 -2.743 -3.937 1.00 0.00 C ATOM 110 O ASP A 7 -3.027 -3.711 -3.764 1.00 0.00 O ATOM 111 CB ASP A 7 -0.812 -2.653 -5.969 1.00 0.00 C ATOM 112 CG ASP A 7 0.378 -2.183 -5.129 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.631 -2.792 -4.102 1.00 0.00 O ATOM 114 OD2 ASP A 7 1.016 -1.222 -5.526 1.00 0.00 O ATOM 0 H ASP A 7 -1.213 -0.231 -5.752 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.985 -2.444 -5.944 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.823 -3.742 -6.024 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.717 -2.283 -6.990 1.00 0.00 H new ATOM 119 N TYR A 8 -1.687 -2.167 -2.925 1.00 0.00 N ATOM 120 CA TYR A 8 -1.865 -2.715 -1.530 1.00 0.00 C ATOM 121 C TYR A 8 -3.344 -2.624 -1.109 1.00 0.00 C ATOM 122 O TYR A 8 -3.821 -3.446 -0.347 1.00 0.00 O ATOM 123 CB TYR A 8 -1.000 -1.850 -0.597 1.00 0.00 C ATOM 124 CG TYR A 8 0.448 -1.940 -1.015 1.00 0.00 C ATOM 125 CD1 TYR A 8 1.065 -0.850 -1.641 1.00 0.00 C ATOM 126 CD2 TYR A 8 1.175 -3.112 -0.777 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.407 -0.932 -2.030 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.516 -3.195 -1.166 1.00 0.00 C ATOM 129 CZ TYR A 8 3.134 -2.105 -1.793 1.00 0.00 C ATOM 130 OH TYR A 8 4.457 -2.188 -2.176 1.00 0.00 O ATOM 0 H TYR A 8 -1.074 -1.356 -3.001 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.567 -3.762 -1.483 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.335 -0.813 -0.633 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.112 -2.186 0.434 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.505 0.055 -1.824 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.700 -3.953 -0.293 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.882 -0.091 -2.513 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.076 -4.100 -0.983 1.00 0.00 H new ATOM 0 HH TYR A 8 4.812 -3.069 -1.937 1.00 0.00 H new ATOM 140 N CYS A 9 -4.079 -1.635 -1.589 1.00 0.00 N ATOM 141 CA CYS A 9 -5.523 -1.513 -1.198 1.00 0.00 C ATOM 142 C CYS A 9 -6.475 -2.048 -2.292 1.00 0.00 C ATOM 143 O CYS A 9 -7.675 -2.078 -2.090 1.00 0.00 O ATOM 144 CB CYS A 9 -5.759 -0.013 -0.994 1.00 0.00 C ATOM 145 SG CYS A 9 -5.057 0.497 0.589 1.00 0.00 S ATOM 0 H CYS A 9 -3.740 -0.916 -2.228 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.728 -2.103 -0.305 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.301 0.552 -1.806 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.827 0.204 -1.017 1.00 0.00 H new ATOM 150 N ASP A 10 -5.980 -2.463 -3.450 1.00 0.00 N ATOM 151 CA ASP A 10 -6.893 -2.977 -4.525 1.00 0.00 C ATOM 152 C ASP A 10 -7.988 -1.941 -4.842 1.00 0.00 C ATOM 153 O ASP A 10 -9.128 -2.292 -5.079 1.00 0.00 O ATOM 154 CB ASP A 10 -7.513 -4.260 -3.962 1.00 0.00 C ATOM 155 CG ASP A 10 -8.028 -5.126 -5.114 1.00 0.00 C ATOM 156 OD1 ASP A 10 -9.208 -5.041 -5.411 1.00 0.00 O ATOM 157 OD2 ASP A 10 -7.234 -5.860 -5.677 1.00 0.00 O ATOM 0 H ASP A 10 -4.988 -2.465 -3.689 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.356 -3.165 -5.455 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.772 -4.810 -3.382 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.330 -4.014 -3.284 1.00 0.00 H new ATOM 162 N THR A 11 -7.649 -0.665 -4.851 1.00 0.00 N ATOM 163 CA THR A 11 -8.670 0.382 -5.157 1.00 0.00 C ATOM 164 C THR A 11 -8.069 1.432 -6.104 1.00 0.00 C ATOM 165 O THR A 11 -6.877 1.435 -6.346 1.00 0.00 O ATOM 166 CB THR A 11 -9.032 1.007 -3.804 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.003 2.025 -4.002 1.00 0.00 O ATOM 168 CG2 THR A 11 -7.786 1.611 -3.151 1.00 0.00 C ATOM 0 H THR A 11 -6.711 -0.312 -4.660 1.00 0.00 H new ATOM 0 HA THR A 11 -9.551 -0.028 -5.651 1.00 0.00 H new ATOM 0 HB THR A 11 -9.435 0.234 -3.150 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.238 2.425 -3.139 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.056 2.052 -2.191 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.042 0.830 -2.995 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.372 2.382 -3.801 1.00 0.00 H new ATOM 176 N TYR A 12 -8.877 2.318 -6.646 1.00 0.00 N ATOM 177 CA TYR A 12 -8.333 3.349 -7.580 1.00 0.00 C ATOM 178 C TYR A 12 -8.585 4.764 -7.032 1.00 0.00 C ATOM 179 O TYR A 12 -9.645 5.046 -6.505 1.00 0.00 O ATOM 180 CB TYR A 12 -9.101 3.132 -8.880 1.00 0.00 C ATOM 181 CG TYR A 12 -8.316 3.700 -10.036 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.213 2.999 -10.537 1.00 0.00 C ATOM 183 CD2 TYR A 12 -8.690 4.919 -10.612 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.482 3.517 -11.610 1.00 0.00 C ATOM 185 CE2 TYR A 12 -7.959 5.438 -11.687 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.855 4.736 -12.186 1.00 0.00 C ATOM 187 OH TYR A 12 -6.134 5.248 -13.247 1.00 0.00 O ATOM 0 H TYR A 12 -9.882 2.368 -6.481 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.255 3.258 -7.715 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.277 2.068 -9.036 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.078 3.612 -8.821 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.926 2.057 -10.094 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.542 5.459 -10.227 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.630 2.976 -11.994 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -8.246 6.379 -12.131 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.730 5.765 -13.828 1.00 0.00 H new ATOM 197 N LEU A 13 -7.625 5.658 -7.160 1.00 0.00 N ATOM 198 CA LEU A 13 -7.830 7.055 -6.653 1.00 0.00 C ATOM 199 C LEU A 13 -8.096 7.996 -7.838 1.00 0.00 C ATOM 200 O LEU A 13 -7.714 7.704 -8.957 1.00 0.00 O ATOM 201 CB LEU A 13 -6.525 7.431 -5.940 1.00 0.00 C ATOM 202 CG LEU A 13 -6.510 6.820 -4.536 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.822 5.453 -4.582 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.743 7.743 -3.584 1.00 0.00 C ATOM 0 H LEU A 13 -6.717 5.481 -7.590 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.683 7.132 -5.978 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.670 7.072 -6.513 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.433 8.515 -5.876 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.534 6.702 -4.182 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.811 5.017 -3.583 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.366 4.794 -5.259 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.798 5.573 -4.937 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.733 7.308 -2.585 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.719 7.862 -3.939 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.231 8.717 -3.550 1.00 0.00 H new ATOM 216 N THR A 14 -8.760 9.115 -7.615 1.00 0.00 N ATOM 217 CA THR A 14 -9.051 10.044 -8.761 1.00 0.00 C ATOM 218 C THR A 14 -8.123 11.280 -8.764 1.00 0.00 C ATOM 219 O THR A 14 -7.840 11.825 -9.815 1.00 0.00 O ATOM 220 CB THR A 14 -10.528 10.459 -8.606 1.00 0.00 C ATOM 221 OG1 THR A 14 -10.918 11.223 -9.738 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.736 11.297 -7.336 1.00 0.00 C ATOM 0 H THR A 14 -9.107 9.419 -6.705 1.00 0.00 H new ATOM 0 HA THR A 14 -8.870 9.545 -9.713 1.00 0.00 H new ATOM 0 HB THR A 14 -11.135 9.557 -8.528 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.857 11.488 -9.646 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.786 11.576 -7.252 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.445 10.713 -6.463 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.125 12.198 -7.390 1.00 0.00 H new ATOM 230 N HIS A 15 -7.651 11.735 -7.619 1.00 0.00 N ATOM 231 CA HIS A 15 -6.755 12.937 -7.612 1.00 0.00 C ATOM 232 C HIS A 15 -5.316 12.533 -7.254 1.00 0.00 C ATOM 233 O HIS A 15 -4.927 12.584 -6.102 1.00 0.00 O ATOM 234 CB HIS A 15 -7.333 13.871 -6.544 1.00 0.00 C ATOM 235 CG HIS A 15 -8.727 14.279 -6.933 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.040 14.718 -8.210 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.902 14.318 -6.224 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.356 15.002 -8.230 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.929 14.775 -7.045 1.00 0.00 N ATOM 0 H HIS A 15 -7.846 11.330 -6.703 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.714 13.418 -8.589 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.347 13.369 -5.576 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.701 14.753 -6.437 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -10.013 14.037 -5.187 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.884 15.369 -9.098 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.909 14.908 -6.795 1.00 0.00 H new ATOM 247 N ASP A 16 -4.520 12.135 -8.228 1.00 0.00 N ATOM 248 CA ASP A 16 -3.103 11.736 -7.913 1.00 0.00 C ATOM 249 C ASP A 16 -2.254 12.986 -7.609 1.00 0.00 C ATOM 250 O ASP A 16 -1.400 13.372 -8.385 1.00 0.00 O ATOM 251 CB ASP A 16 -2.567 10.980 -9.148 1.00 0.00 C ATOM 252 CG ASP A 16 -2.518 11.908 -10.369 1.00 0.00 C ATOM 253 OD1 ASP A 16 -3.512 12.565 -10.630 1.00 0.00 O ATOM 254 OD2 ASP A 16 -1.486 11.944 -11.019 1.00 0.00 O ATOM 0 H ASP A 16 -4.785 12.070 -9.211 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.056 11.098 -7.030 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.570 10.592 -8.939 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.205 10.122 -9.361 1.00 0.00 H new ATOM 259 N SER A 17 -2.481 13.618 -6.477 1.00 0.00 N ATOM 260 CA SER A 17 -1.692 14.836 -6.122 1.00 0.00 C ATOM 261 C SER A 17 -0.824 14.556 -4.883 1.00 0.00 C ATOM 262 O SER A 17 -0.859 13.464 -4.351 1.00 0.00 O ATOM 263 CB SER A 17 -2.745 15.912 -5.831 1.00 0.00 C ATOM 264 OG SER A 17 -2.919 16.048 -4.426 1.00 0.00 O ATOM 0 H SER A 17 -3.179 13.339 -5.787 1.00 0.00 H new ATOM 0 HA SER A 17 -1.011 15.145 -6.915 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.434 16.864 -6.262 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.692 15.644 -6.300 1.00 0.00 H new ATOM 0 HG SER A 17 -3.591 16.738 -4.245 1.00 0.00 H new ATOM 270 N PRO A 18 -0.066 15.545 -4.455 1.00 0.00 N ATOM 271 CA PRO A 18 0.804 15.358 -3.266 1.00 0.00 C ATOM 272 C PRO A 18 -0.032 15.290 -1.973 1.00 0.00 C ATOM 273 O PRO A 18 0.341 14.608 -1.037 1.00 0.00 O ATOM 274 CB PRO A 18 1.704 16.591 -3.278 1.00 0.00 C ATOM 275 CG PRO A 18 0.936 17.629 -4.030 1.00 0.00 C ATOM 276 CD PRO A 18 0.055 16.903 -5.014 1.00 0.00 C ATOM 0 HA PRO A 18 1.368 14.426 -3.298 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.929 16.924 -2.265 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.657 16.378 -3.762 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.336 18.233 -3.349 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.613 18.309 -4.548 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.919 17.384 -5.107 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.499 16.886 -6.009 1.00 0.00 H new ATOM 284 N SER A 19 -1.159 15.976 -1.907 1.00 0.00 N ATOM 285 CA SER A 19 -1.993 15.914 -0.656 1.00 0.00 C ATOM 286 C SER A 19 -2.926 14.693 -0.711 1.00 0.00 C ATOM 287 O SER A 19 -3.032 13.951 0.246 1.00 0.00 O ATOM 288 CB SER A 19 -2.811 17.212 -0.612 1.00 0.00 C ATOM 289 OG SER A 19 -1.938 18.307 -0.366 1.00 0.00 O ATOM 0 H SER A 19 -1.530 16.565 -2.652 1.00 0.00 H new ATOM 0 HA SER A 19 -1.372 15.815 0.234 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.338 17.356 -1.555 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.568 17.152 0.170 1.00 0.00 H new ATOM 0 HG SER A 19 -2.456 19.139 -0.339 1.00 0.00 H new ATOM 295 N VAL A 20 -3.602 14.472 -1.823 1.00 0.00 N ATOM 296 CA VAL A 20 -4.525 13.278 -1.913 1.00 0.00 C ATOM 297 C VAL A 20 -3.724 11.983 -1.679 1.00 0.00 C ATOM 298 O VAL A 20 -4.086 11.175 -0.844 1.00 0.00 O ATOM 299 CB VAL A 20 -5.130 13.296 -3.332 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.990 12.042 -3.565 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.997 14.549 -3.492 1.00 0.00 C ATOM 0 H VAL A 20 -3.558 15.054 -2.659 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.311 13.320 -1.159 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.322 13.306 -4.064 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.409 12.070 -4.571 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.372 11.151 -3.455 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.799 12.015 -2.835 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.428 14.568 -4.493 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.798 14.534 -2.753 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.383 15.438 -3.344 1.00 0.00 H new ATOM 311 N ARG A 21 -2.637 11.777 -2.402 1.00 0.00 N ATOM 312 CA ARG A 21 -1.830 10.517 -2.191 1.00 0.00 C ATOM 313 C ARG A 21 -1.400 10.418 -0.720 1.00 0.00 C ATOM 314 O ARG A 21 -1.629 9.412 -0.075 1.00 0.00 O ATOM 315 CB ARG A 21 -0.594 10.620 -3.099 1.00 0.00 C ATOM 316 CG ARG A 21 -1.017 10.458 -4.561 1.00 0.00 C ATOM 317 CD ARG A 21 0.096 10.977 -5.476 1.00 0.00 C ATOM 318 NE ARG A 21 0.174 9.988 -6.585 1.00 0.00 N ATOM 319 CZ ARG A 21 1.292 9.355 -6.819 1.00 0.00 C ATOM 320 NH1 ARG A 21 1.826 8.609 -5.892 1.00 0.00 N ATOM 321 NH2 ARG A 21 1.876 9.471 -7.980 1.00 0.00 N ATOM 0 H ARG A 21 -2.279 12.412 -3.115 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.414 9.629 -2.433 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.104 11.583 -2.956 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.131 9.851 -2.832 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.221 9.409 -4.778 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.940 11.007 -4.746 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.134 11.974 -5.852 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.044 11.048 -4.943 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.646 9.804 -7.163 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.370 8.520 -4.984 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.699 8.115 -6.075 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.459 10.056 -8.704 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.749 8.977 -8.163 1.00 0.00 H new ATOM 335 N LYS A 22 -0.801 11.460 -0.174 1.00 0.00 N ATOM 336 CA LYS A 22 -0.392 11.401 1.276 1.00 0.00 C ATOM 337 C LYS A 22 -1.650 11.216 2.137 1.00 0.00 C ATOM 338 O LYS A 22 -1.649 10.443 3.078 1.00 0.00 O ATOM 339 CB LYS A 22 0.297 12.734 1.610 1.00 0.00 C ATOM 340 CG LYS A 22 1.799 12.610 1.357 1.00 0.00 C ATOM 341 CD LYS A 22 2.483 12.046 2.605 1.00 0.00 C ATOM 342 CE LYS A 22 3.987 12.316 2.531 1.00 0.00 C ATOM 343 NZ LYS A 22 4.481 11.439 1.433 1.00 0.00 N ATOM 0 H LYS A 22 -0.581 12.331 -0.657 1.00 0.00 H new ATOM 0 HA LYS A 22 0.287 10.571 1.470 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.120 13.534 0.999 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.114 12.999 2.651 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.982 11.958 0.503 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.218 13.585 1.109 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.064 12.505 3.501 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.299 10.974 2.680 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.190 13.366 2.319 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.477 12.081 3.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.516 11.357 1.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.053 10.496 1.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.220 11.852 0.515 1.00 0.00 H new ATOM 357 N THR A 23 -2.742 11.893 1.809 1.00 0.00 N ATOM 358 CA THR A 23 -4.009 11.705 2.611 1.00 0.00 C ATOM 359 C THR A 23 -4.356 10.206 2.627 1.00 0.00 C ATOM 360 O THR A 23 -4.688 9.652 3.658 1.00 0.00 O ATOM 361 CB THR A 23 -5.113 12.513 1.894 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.768 13.903 1.874 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.457 12.318 2.610 1.00 0.00 C ATOM 0 H THR A 23 -2.809 12.555 1.036 1.00 0.00 H new ATOM 0 HA THR A 23 -3.902 12.047 3.641 1.00 0.00 H new ATOM 0 HB THR A 23 -5.203 12.155 0.869 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.984 14.037 1.301 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.229 12.892 2.097 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.724 11.261 2.601 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.374 12.663 3.641 1.00 0.00 H new ATOM 371 N HIS A 24 -4.244 9.540 1.492 1.00 0.00 N ATOM 372 CA HIS A 24 -4.529 8.065 1.466 1.00 0.00 C ATOM 373 C HIS A 24 -3.517 7.342 2.374 1.00 0.00 C ATOM 374 O HIS A 24 -3.859 6.391 3.052 1.00 0.00 O ATOM 375 CB HIS A 24 -4.353 7.603 0.004 1.00 0.00 C ATOM 376 CG HIS A 24 -4.583 6.116 -0.081 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.842 5.564 -0.261 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.723 5.055 0.042 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.701 4.225 -0.233 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.427 3.863 -0.049 1.00 0.00 N ATOM 0 H HIS A 24 -3.972 9.949 0.598 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.535 7.842 1.822 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.056 8.129 -0.642 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.351 7.848 -0.349 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.714 6.077 -0.391 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.656 5.135 0.188 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.518 3.528 -0.346 1.00 0.00 H new ATOM 388 N CYS A 25 -2.270 7.781 2.388 1.00 0.00 N ATOM 389 CA CYS A 25 -1.248 7.106 3.250 1.00 0.00 C ATOM 390 C CYS A 25 -1.067 7.872 4.572 1.00 0.00 C ATOM 391 O CYS A 25 0.047 8.127 4.992 1.00 0.00 O ATOM 392 CB CYS A 25 0.045 7.143 2.435 1.00 0.00 C ATOM 393 SG CYS A 25 1.145 5.815 2.982 1.00 0.00 S ATOM 0 H CYS A 25 -1.925 8.571 1.843 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.542 6.089 3.511 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.179 7.030 1.374 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.536 8.109 2.556 1.00 0.00 H new ATOM 0 HG CYS A 25 2.158 6.325 3.618 1.00 0.00 H new ATOM 399 N SER A 26 -2.145 8.232 5.238 1.00 0.00 N ATOM 400 CA SER A 26 -2.013 8.967 6.531 1.00 0.00 C ATOM 401 C SER A 26 -2.584 8.116 7.674 1.00 0.00 C ATOM 402 O SER A 26 -3.246 8.626 8.558 1.00 0.00 O ATOM 403 CB SER A 26 -2.835 10.244 6.349 1.00 0.00 C ATOM 404 OG SER A 26 -2.027 11.239 5.735 1.00 0.00 O ATOM 0 H SER A 26 -3.103 8.047 4.939 1.00 0.00 H new ATOM 0 HA SER A 26 -0.975 9.187 6.781 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.712 10.041 5.734 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.197 10.598 7.314 1.00 0.00 H new ATOM 0 HG SER A 26 -1.867 10.999 4.798 1.00 0.00 H new ATOM 410 N GLY A 27 -2.341 6.819 7.664 1.00 0.00 N ATOM 411 CA GLY A 27 -2.879 5.949 8.748 1.00 0.00 C ATOM 412 C GLY A 27 -1.791 4.984 9.232 1.00 0.00 C ATOM 413 O GLY A 27 -0.929 4.586 8.471 1.00 0.00 O ATOM 0 H GLY A 27 -1.795 6.335 6.951 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.229 6.562 9.578 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.739 5.387 8.382 1.00 0.00 H new ATOM 417 N ARG A 28 -1.833 4.583 10.487 1.00 0.00 N ATOM 418 CA ARG A 28 -0.798 3.615 10.994 1.00 0.00 C ATOM 419 C ARG A 28 -1.158 2.162 10.603 1.00 0.00 C ATOM 420 O ARG A 28 -0.346 1.270 10.761 1.00 0.00 O ATOM 421 CB ARG A 28 -0.776 3.763 12.522 1.00 0.00 C ATOM 422 CG ARG A 28 0.355 2.911 13.101 1.00 0.00 C ATOM 423 CD ARG A 28 0.484 3.184 14.601 1.00 0.00 C ATOM 424 NE ARG A 28 0.787 1.857 15.208 1.00 0.00 N ATOM 425 CZ ARG A 28 2.014 1.552 15.532 1.00 0.00 C ATOM 426 NH1 ARG A 28 2.480 1.880 16.705 1.00 0.00 N ATOM 427 NH2 ARG A 28 2.774 0.918 14.681 1.00 0.00 N ATOM 0 H ARG A 28 -2.528 4.879 11.173 1.00 0.00 H new ATOM 0 HA ARG A 28 0.177 3.830 10.557 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.634 4.809 12.795 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.732 3.451 12.942 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.153 1.854 12.929 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.293 3.142 12.597 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.278 3.902 14.805 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.437 3.603 15.007 1.00 0.00 H new ATOM 0 HE ARG A 28 0.035 1.187 15.370 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.886 2.375 17.370 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.439 1.641 16.958 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.409 0.661 13.764 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.733 0.679 14.933 1.00 0.00 H new ATOM 441 N LYS A 29 -2.354 1.906 10.089 1.00 0.00 N ATOM 442 CA LYS A 29 -2.712 0.500 9.697 1.00 0.00 C ATOM 443 C LYS A 29 -2.340 0.213 8.227 1.00 0.00 C ATOM 444 O LYS A 29 -2.197 -0.936 7.854 1.00 0.00 O ATOM 445 CB LYS A 29 -4.229 0.373 9.896 1.00 0.00 C ATOM 446 CG LYS A 29 -4.534 0.148 11.379 1.00 0.00 C ATOM 447 CD LYS A 29 -5.848 0.842 11.743 1.00 0.00 C ATOM 448 CE LYS A 29 -6.077 0.744 13.253 1.00 0.00 C ATOM 449 NZ LYS A 29 -5.447 1.970 13.817 1.00 0.00 N ATOM 0 H LYS A 29 -3.082 2.602 9.929 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.163 -0.220 10.304 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.729 1.275 9.544 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -4.616 -0.457 9.305 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.604 -0.919 11.588 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.722 0.540 11.991 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -5.816 1.888 11.437 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.677 0.378 11.208 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.140 0.702 13.489 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -5.623 -0.158 13.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.563 1.976 14.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.434 1.979 13.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.904 2.812 13.413 1.00 0.00 H new ATOM 463 N HIS A 30 -2.190 1.228 7.380 1.00 0.00 N ATOM 464 CA HIS A 30 -1.830 0.957 5.930 1.00 0.00 C ATOM 465 C HIS A 30 -0.649 -0.028 5.829 1.00 0.00 C ATOM 466 O HIS A 30 -0.628 -0.878 4.958 1.00 0.00 O ATOM 467 CB HIS A 30 -1.431 2.308 5.313 1.00 0.00 C ATOM 468 CG HIS A 30 -1.546 2.223 3.814 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.440 2.078 2.991 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.633 2.251 2.978 1.00 0.00 C ATOM 471 CE1 HIS A 30 -0.885 2.021 1.721 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.216 2.123 1.656 1.00 0.00 N ATOM 0 H HIS A 30 -2.299 2.212 7.625 1.00 0.00 H new ATOM 0 HA HIS A 30 -2.675 0.509 5.407 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.076 3.100 5.695 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.410 2.563 5.597 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.533 2.024 3.292 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.659 2.357 3.298 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.244 1.907 0.859 1.00 0.00 H new ATOM 480 N LYS A 31 0.322 0.065 6.718 1.00 0.00 N ATOM 481 CA LYS A 31 1.478 -0.900 6.650 1.00 0.00 C ATOM 482 C LYS A 31 0.956 -2.321 6.900 1.00 0.00 C ATOM 483 O LYS A 31 1.160 -3.207 6.090 1.00 0.00 O ATOM 484 CB LYS A 31 2.472 -0.492 7.750 1.00 0.00 C ATOM 485 CG LYS A 31 3.872 -0.987 7.381 1.00 0.00 C ATOM 486 CD LYS A 31 4.848 -0.640 8.508 1.00 0.00 C ATOM 487 CE LYS A 31 5.163 0.857 8.467 1.00 0.00 C ATOM 488 NZ LYS A 31 5.462 1.223 9.880 1.00 0.00 N ATOM 0 H LYS A 31 0.365 0.751 7.472 1.00 0.00 H new ATOM 0 HA LYS A 31 1.965 -0.878 5.675 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.477 0.592 7.867 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.166 -0.915 8.707 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.857 -2.064 7.217 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.198 -0.527 6.448 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.415 -0.905 9.473 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.765 -1.219 8.400 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.013 1.065 7.817 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.319 1.428 8.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.688 2.237 9.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.633 1.020 10.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.274 0.668 10.218 1.00 0.00 H new ATOM 502 N GLU A 32 0.263 -2.545 8.000 1.00 0.00 N ATOM 503 CA GLU A 32 -0.289 -3.925 8.262 1.00 0.00 C ATOM 504 C GLU A 32 -1.252 -4.303 7.123 1.00 0.00 C ATOM 505 O GLU A 32 -1.264 -5.430 6.667 1.00 0.00 O ATOM 506 CB GLU A 32 -1.045 -3.859 9.598 1.00 0.00 C ATOM 507 CG GLU A 32 -1.371 -5.278 10.070 1.00 0.00 C ATOM 508 CD GLU A 32 -1.672 -5.262 11.570 1.00 0.00 C ATOM 509 OE1 GLU A 32 -0.788 -5.609 12.335 1.00 0.00 O ATOM 510 OE2 GLU A 32 -2.781 -4.902 11.927 1.00 0.00 O ATOM 0 H GLU A 32 0.058 -1.848 8.716 1.00 0.00 H new ATOM 0 HA GLU A 32 0.502 -4.673 8.309 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.440 -3.346 10.345 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.963 -3.283 9.481 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.228 -5.667 9.521 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.532 -5.943 9.864 1.00 0.00 H new ATOM 517 N ASN A 33 -2.051 -3.362 6.647 1.00 0.00 N ATOM 518 CA ASN A 33 -2.999 -3.681 5.517 1.00 0.00 C ATOM 519 C ASN A 33 -2.220 -4.249 4.317 1.00 0.00 C ATOM 520 O ASN A 33 -2.690 -5.144 3.641 1.00 0.00 O ATOM 521 CB ASN A 33 -3.677 -2.356 5.126 1.00 0.00 C ATOM 522 CG ASN A 33 -4.825 -2.061 6.101 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.375 -2.967 6.695 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.216 -0.825 6.295 1.00 0.00 N ATOM 0 H ASN A 33 -2.087 -2.401 6.987 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.734 -4.427 5.819 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.951 -1.544 5.146 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.058 -2.417 4.107 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -5.979 -0.627 6.942 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.757 -0.061 5.799 1.00 0.00 H new ATOM 531 N VAL A 34 -1.027 -3.743 4.045 1.00 0.00 N ATOM 532 CA VAL A 34 -0.234 -4.282 2.878 1.00 0.00 C ATOM 533 C VAL A 34 -0.049 -5.809 3.018 1.00 0.00 C ATOM 534 O VAL A 34 -0.055 -6.522 2.031 1.00 0.00 O ATOM 535 CB VAL A 34 1.125 -3.546 2.900 1.00 0.00 C ATOM 536 CG1 VAL A 34 2.106 -4.182 1.900 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.894 -2.081 2.519 1.00 0.00 C ATOM 0 H VAL A 34 -0.576 -2.994 4.571 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.746 -4.114 1.930 1.00 0.00 H new ATOM 0 HB VAL A 34 1.554 -3.619 3.899 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.056 -3.648 1.932 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.268 -5.227 2.164 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.690 -4.122 0.894 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.845 -1.548 2.530 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.460 -2.029 1.520 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.212 -1.622 3.235 1.00 0.00 H new ATOM 547 N LYS A 35 0.109 -6.324 4.227 1.00 0.00 N ATOM 548 CA LYS A 35 0.284 -7.818 4.387 1.00 0.00 C ATOM 549 C LYS A 35 -0.860 -8.560 3.681 1.00 0.00 C ATOM 550 O LYS A 35 -0.638 -9.556 3.018 1.00 0.00 O ATOM 551 CB LYS A 35 0.253 -8.111 5.896 1.00 0.00 C ATOM 552 CG LYS A 35 0.566 -9.589 6.136 1.00 0.00 C ATOM 553 CD LYS A 35 0.616 -9.864 7.640 1.00 0.00 C ATOM 554 CE LYS A 35 0.911 -11.345 7.880 1.00 0.00 C ATOM 555 NZ LYS A 35 0.305 -11.647 9.206 1.00 0.00 N ATOM 0 H LYS A 35 0.124 -5.787 5.094 1.00 0.00 H new ATOM 0 HA LYS A 35 1.222 -8.152 3.944 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.980 -7.486 6.414 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.727 -7.865 6.305 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.194 -10.213 5.667 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.520 -9.849 5.676 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.385 -9.249 8.107 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.333 -9.592 8.102 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.477 -11.966 7.097 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.984 -11.539 7.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.466 -12.647 9.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.743 -11.045 9.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.717 -11.460 9.171 1.00 0.00 H new ATOM 569 N ASP A 36 -2.079 -8.074 3.799 1.00 0.00 N ATOM 570 CA ASP A 36 -3.224 -8.761 3.101 1.00 0.00 C ATOM 571 C ASP A 36 -2.972 -8.814 1.580 1.00 0.00 C ATOM 572 O ASP A 36 -3.438 -9.718 0.912 1.00 0.00 O ATOM 573 CB ASP A 36 -4.485 -7.932 3.395 1.00 0.00 C ATOM 574 CG ASP A 36 -5.707 -8.633 2.798 1.00 0.00 C ATOM 575 OD1 ASP A 36 -5.982 -9.750 3.202 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.348 -8.039 1.946 1.00 0.00 O ATOM 0 H ASP A 36 -2.329 -7.245 4.339 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.334 -9.786 3.455 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.611 -7.811 4.471 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.383 -6.933 2.972 1.00 0.00 H new ATOM 581 N TYR A 37 -2.242 -7.861 1.020 1.00 0.00 N ATOM 582 CA TYR A 37 -1.988 -7.899 -0.464 1.00 0.00 C ATOM 583 C TYR A 37 -1.076 -9.082 -0.820 1.00 0.00 C ATOM 584 O TYR A 37 -1.400 -9.872 -1.688 1.00 0.00 O ATOM 585 CB TYR A 37 -1.303 -6.573 -0.833 1.00 0.00 C ATOM 586 CG TYR A 37 -1.180 -6.472 -2.334 1.00 0.00 C ATOM 587 CD1 TYR A 37 0.086 -6.451 -2.933 1.00 0.00 C ATOM 588 CD2 TYR A 37 -2.331 -6.398 -3.128 1.00 0.00 C ATOM 589 CE1 TYR A 37 0.201 -6.357 -4.326 1.00 0.00 C ATOM 590 CE2 TYR A 37 -2.216 -6.304 -4.520 1.00 0.00 C ATOM 591 CZ TYR A 37 -0.951 -6.284 -5.119 1.00 0.00 C ATOM 592 OH TYR A 37 -0.838 -6.191 -6.491 1.00 0.00 O ATOM 0 H TYR A 37 -1.821 -7.076 1.517 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.921 -8.025 -1.014 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -1.881 -5.733 -0.447 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.317 -6.520 -0.372 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.974 -6.507 -2.321 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.307 -6.413 -2.667 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.177 -6.341 -4.788 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -3.104 -6.247 -5.132 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.732 -6.150 -6.891 1.00 0.00 H new ATOM 602 N TYR A 38 0.060 -9.223 -0.161 1.00 0.00 N ATOM 603 CA TYR A 38 0.968 -10.374 -0.485 1.00 0.00 C ATOM 604 C TYR A 38 0.807 -11.517 0.539 1.00 0.00 C ATOM 605 O TYR A 38 1.758 -12.204 0.855 1.00 0.00 O ATOM 606 CB TYR A 38 2.409 -9.812 -0.517 1.00 0.00 C ATOM 607 CG TYR A 38 2.898 -9.393 0.858 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.724 -8.073 1.293 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.550 -10.317 1.687 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.194 -7.678 2.549 1.00 0.00 C ATOM 611 CE2 TYR A 38 4.017 -9.922 2.946 1.00 0.00 C ATOM 612 CZ TYR A 38 3.838 -8.603 3.378 1.00 0.00 C ATOM 613 OH TYR A 38 4.301 -8.214 4.619 1.00 0.00 O ATOM 0 H TYR A 38 0.390 -8.599 0.575 1.00 0.00 H new ATOM 0 HA TYR A 38 0.718 -10.812 -1.451 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.081 -10.567 -0.924 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.447 -8.955 -1.190 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.225 -7.358 0.656 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.692 -11.334 1.354 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.060 -6.659 2.879 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.516 -10.636 3.585 1.00 0.00 H new ATOM 0 HH TYR A 38 4.722 -8.978 5.065 1.00 0.00 H new ATOM 623 N GLN A 39 -0.394 -11.752 1.036 1.00 0.00 N ATOM 624 CA GLN A 39 -0.587 -12.878 2.014 1.00 0.00 C ATOM 625 C GLN A 39 -0.935 -14.171 1.259 1.00 0.00 C ATOM 626 O GLN A 39 -0.467 -15.239 1.606 1.00 0.00 O ATOM 627 CB GLN A 39 -1.749 -12.463 2.930 1.00 0.00 C ATOM 628 CG GLN A 39 -1.423 -12.842 4.377 1.00 0.00 C ATOM 629 CD GLN A 39 -1.953 -14.252 4.669 1.00 0.00 C ATOM 630 OE1 GLN A 39 -1.183 -15.157 4.922 1.00 0.00 O ATOM 631 NE2 GLN A 39 -3.243 -14.482 4.646 1.00 0.00 N ATOM 0 H GLN A 39 -1.235 -11.221 0.810 1.00 0.00 H new ATOM 0 HA GLN A 39 0.318 -13.066 2.592 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.919 -11.389 2.854 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.669 -12.955 2.613 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.346 -12.806 4.540 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.873 -12.124 5.062 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.892 -13.725 4.434 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.598 -15.418 4.840 1.00 0.00 H new ATOM 640 N LYS A 40 -1.741 -14.082 0.221 1.00 0.00 N ATOM 641 CA LYS A 40 -2.101 -15.309 -0.558 1.00 0.00 C ATOM 642 C LYS A 40 -1.479 -15.260 -1.966 1.00 0.00 C ATOM 643 O LYS A 40 -2.039 -15.788 -2.909 1.00 0.00 O ATOM 644 CB LYS A 40 -3.619 -15.273 -0.667 1.00 0.00 C ATOM 645 CG LYS A 40 -4.241 -16.052 0.493 1.00 0.00 C ATOM 646 CD LYS A 40 -5.709 -16.347 0.180 1.00 0.00 C ATOM 647 CE LYS A 40 -6.140 -17.622 0.909 1.00 0.00 C ATOM 648 NZ LYS A 40 -6.177 -17.247 2.351 1.00 0.00 N ATOM 0 H LYS A 40 -2.161 -13.216 -0.116 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.735 -16.216 -0.076 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.969 -14.241 -0.653 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.935 -15.704 -1.617 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.698 -16.983 0.652 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -4.163 -15.476 1.415 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -6.334 -15.509 0.490 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.846 -16.466 -0.895 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.116 -17.963 0.565 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.437 -18.436 0.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.464 -17.797 2.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.973 -16.232 2.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -7.121 -17.450 2.738 1.00 0.00 H new ATOM 662 N TRP A 41 -0.332 -14.633 -2.121 1.00 0.00 N ATOM 663 CA TRP A 41 0.308 -14.560 -3.479 1.00 0.00 C ATOM 664 C TRP A 41 1.328 -15.699 -3.646 1.00 0.00 C ATOM 665 O TRP A 41 1.418 -16.299 -4.700 1.00 0.00 O ATOM 666 CB TRP A 41 1.005 -13.189 -3.539 1.00 0.00 C ATOM 667 CG TRP A 41 1.673 -12.996 -4.870 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.188 -13.414 -6.065 1.00 0.00 C ATOM 669 CD2 TRP A 41 2.941 -12.335 -5.155 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.079 -13.055 -7.060 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.174 -12.386 -6.550 1.00 0.00 C ATOM 672 CE3 TRP A 41 3.901 -11.702 -4.345 1.00 0.00 C ATOM 673 CZ2 TRP A 41 4.320 -11.830 -7.120 1.00 0.00 C ATOM 674 CZ3 TRP A 41 5.055 -11.141 -4.916 1.00 0.00 C ATOM 675 CH2 TRP A 41 5.264 -11.205 -6.300 1.00 0.00 C ATOM 0 H TRP A 41 0.185 -14.172 -1.372 1.00 0.00 H new ATOM 0 HA TRP A 41 -0.423 -14.668 -4.280 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.276 -12.396 -3.373 1.00 0.00 H new ATOM 0 HB3 TRP A 41 1.743 -13.115 -2.741 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.258 -13.941 -6.215 1.00 0.00 H new ATOM 0 HE1 TRP A 41 1.944 -13.260 -8.050 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.750 -11.647 -3.277 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.477 -11.882 -8.187 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.786 -10.657 -4.285 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.154 -10.772 -6.733 1.00 0.00 H new ATOM 686 N MET A 42 2.095 -16.006 -2.618 1.00 0.00 N ATOM 687 CA MET A 42 3.099 -17.109 -2.741 1.00 0.00 C ATOM 688 C MET A 42 3.293 -17.810 -1.385 1.00 0.00 C ATOM 689 O MET A 42 2.990 -18.981 -1.242 1.00 0.00 O ATOM 690 CB MET A 42 4.397 -16.421 -3.185 1.00 0.00 C ATOM 691 CG MET A 42 4.979 -17.153 -4.399 1.00 0.00 C ATOM 692 SD MET A 42 6.028 -16.019 -5.343 1.00 0.00 S ATOM 693 CE MET A 42 4.730 -14.854 -5.826 1.00 0.00 C ATOM 0 H MET A 42 2.066 -15.543 -1.710 1.00 0.00 H new ATOM 0 HA MET A 42 2.783 -17.875 -3.449 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.200 -15.379 -3.436 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.118 -16.421 -2.368 1.00 0.00 H new ATOM 0 HG2 MET A 42 5.560 -18.016 -4.073 1.00 0.00 H new ATOM 0 HG3 MET A 42 4.174 -17.531 -5.030 1.00 0.00 H new ATOM 0 HE1 MET A 42 4.804 -14.649 -6.894 1.00 0.00 H new ATOM 0 HE2 MET A 42 3.754 -15.286 -5.606 1.00 0.00 H new ATOM 0 HE3 MET A 42 4.850 -13.925 -5.269 1.00 0.00 H new ATOM 703 N GLU A 43 3.794 -17.109 -0.387 1.00 0.00 N ATOM 704 CA GLU A 43 4.002 -17.750 0.949 1.00 0.00 C ATOM 705 C GLU A 43 3.779 -16.722 2.072 1.00 0.00 C ATOM 706 O GLU A 43 3.219 -15.666 1.844 1.00 0.00 O ATOM 707 CB GLU A 43 5.458 -18.232 0.934 1.00 0.00 C ATOM 708 CG GLU A 43 5.530 -19.673 1.446 1.00 0.00 C ATOM 709 CD GLU A 43 6.995 -20.098 1.568 1.00 0.00 C ATOM 710 OE1 GLU A 43 7.407 -20.958 0.808 1.00 0.00 O ATOM 711 OE2 GLU A 43 7.680 -19.556 2.420 1.00 0.00 O ATOM 0 H GLU A 43 4.065 -16.127 -0.444 1.00 0.00 H new ATOM 0 HA GLU A 43 3.306 -18.569 1.130 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.860 -18.175 -0.078 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.072 -17.583 1.558 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.036 -19.751 2.414 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.002 -20.340 0.764 1.00 0.00 H new ATOM 718 N GLU A 44 4.214 -17.016 3.282 1.00 0.00 N ATOM 719 CA GLU A 44 4.020 -16.043 4.403 1.00 0.00 C ATOM 720 C GLU A 44 5.375 -15.464 4.842 1.00 0.00 C ATOM 721 O GLU A 44 5.618 -15.280 6.020 1.00 0.00 O ATOM 722 CB GLU A 44 3.389 -16.852 5.538 1.00 0.00 C ATOM 723 CG GLU A 44 1.912 -17.107 5.225 1.00 0.00 C ATOM 724 CD GLU A 44 1.311 -18.014 6.301 1.00 0.00 C ATOM 725 OE1 GLU A 44 0.599 -17.501 7.147 1.00 0.00 O ATOM 726 OE2 GLU A 44 1.574 -19.204 6.259 1.00 0.00 O ATOM 0 H GLU A 44 4.690 -17.882 3.535 1.00 0.00 H new ATOM 0 HA GLU A 44 3.392 -15.201 4.111 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.915 -17.799 5.659 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.484 -16.312 6.480 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.369 -16.162 5.186 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.812 -17.573 4.245 1.00 0.00 H new ATOM 733 N GLN A 45 6.259 -15.173 3.908 1.00 0.00 N ATOM 734 CA GLN A 45 7.589 -14.606 4.287 1.00 0.00 C ATOM 735 C GLN A 45 8.053 -13.589 3.232 1.00 0.00 C ATOM 736 O GLN A 45 8.935 -13.871 2.440 1.00 0.00 O ATOM 737 CB GLN A 45 8.534 -15.808 4.334 1.00 0.00 C ATOM 738 CG GLN A 45 9.597 -15.582 5.411 1.00 0.00 C ATOM 739 CD GLN A 45 10.077 -16.934 5.949 1.00 0.00 C ATOM 740 OE1 GLN A 45 10.590 -17.745 5.202 1.00 0.00 O ATOM 741 NE2 GLN A 45 9.937 -17.221 7.220 1.00 0.00 N ATOM 0 H GLN A 45 6.113 -15.305 2.907 1.00 0.00 H new ATOM 0 HA GLN A 45 7.558 -14.078 5.240 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.972 -16.717 4.548 1.00 0.00 H new ATOM 0 HB3 GLN A 45 9.009 -15.948 3.363 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.437 -15.025 4.996 1.00 0.00 H new ATOM 0 HG3 GLN A 45 9.186 -14.981 6.222 1.00 0.00 H new ATOM 0 HE21 GLN A 45 9.507 -16.545 7.851 1.00 0.00 H new ATOM 0 HE22 GLN A 45 10.258 -18.121 7.578 1.00 0.00 H new ATOM 750 N ALA A 46 7.468 -12.409 3.210 1.00 0.00 N ATOM 751 CA ALA A 46 7.882 -11.386 2.203 1.00 0.00 C ATOM 752 C ALA A 46 7.790 -9.976 2.805 1.00 0.00 C ATOM 753 O ALA A 46 6.919 -9.202 2.453 1.00 0.00 O ATOM 754 CB ALA A 46 6.893 -11.546 1.047 1.00 0.00 C ATOM 0 H ALA A 46 6.726 -12.116 3.845 1.00 0.00 H new ATOM 0 HA ALA A 46 8.913 -11.521 1.878 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.130 -10.827 0.263 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.963 -12.557 0.646 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.880 -11.368 1.408 1.00 0.00 H new ATOM 760 N GLN A 47 8.685 -9.632 3.710 1.00 0.00 N ATOM 761 CA GLN A 47 8.641 -8.268 4.319 1.00 0.00 C ATOM 762 C GLN A 47 9.893 -7.462 3.927 1.00 0.00 C ATOM 763 O GLN A 47 10.388 -6.668 4.704 1.00 0.00 O ATOM 764 CB GLN A 47 8.602 -8.505 5.830 1.00 0.00 C ATOM 765 CG GLN A 47 7.588 -7.554 6.471 1.00 0.00 C ATOM 766 CD GLN A 47 7.708 -7.630 7.998 1.00 0.00 C ATOM 767 OE1 GLN A 47 6.852 -8.188 8.655 1.00 0.00 O ATOM 768 NE2 GLN A 47 8.740 -7.090 8.601 1.00 0.00 N ATOM 0 H GLN A 47 9.435 -10.235 4.047 1.00 0.00 H new ATOM 0 HA GLN A 47 7.780 -7.695 3.976 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.329 -9.539 6.039 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.591 -8.343 6.260 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.766 -6.533 6.132 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.577 -7.821 6.161 1.00 0.00 H new ATOM 0 HE21 GLN A 47 9.462 -6.620 8.054 1.00 0.00 H new ATOM 0 HE22 GLN A 47 8.821 -7.140 9.617 1.00 0.00 H new ATOM 777 N SER A 48 10.403 -7.646 2.723 1.00 0.00 N ATOM 778 CA SER A 48 11.611 -6.873 2.292 1.00 0.00 C ATOM 779 C SER A 48 11.201 -5.827 1.244 1.00 0.00 C ATOM 780 O SER A 48 11.484 -4.652 1.393 1.00 0.00 O ATOM 781 CB SER A 48 12.565 -7.903 1.685 1.00 0.00 C ATOM 782 OG SER A 48 11.916 -8.566 0.608 1.00 0.00 O ATOM 0 H SER A 48 10.034 -8.295 2.028 1.00 0.00 H new ATOM 0 HA SER A 48 12.081 -6.341 3.119 1.00 0.00 H new ATOM 0 HB2 SER A 48 13.472 -7.412 1.332 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.868 -8.626 2.442 1.00 0.00 H new ATOM 0 HG SER A 48 12.525 -9.226 0.215 1.00 0.00 H new ATOM 788 N LEU A 49 10.526 -6.238 0.187 1.00 0.00 N ATOM 789 CA LEU A 49 10.092 -5.242 -0.859 1.00 0.00 C ATOM 790 C LEU A 49 9.128 -4.188 -0.267 1.00 0.00 C ATOM 791 O LEU A 49 8.977 -3.118 -0.827 1.00 0.00 O ATOM 792 CB LEU A 49 9.390 -6.042 -1.977 1.00 0.00 C ATOM 793 CG LEU A 49 8.148 -6.766 -1.420 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.931 -6.452 -2.295 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.389 -8.282 -1.414 1.00 0.00 C ATOM 0 H LEU A 49 10.260 -7.206 0.004 1.00 0.00 H new ATOM 0 HA LEU A 49 10.955 -4.699 -1.244 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.096 -5.371 -2.784 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.082 -6.769 -2.403 1.00 0.00 H new ATOM 0 HG LEU A 49 7.964 -6.423 -0.402 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.055 -6.966 -1.898 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.752 -5.377 -2.296 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.119 -6.790 -3.314 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.508 -8.789 -1.019 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.579 -8.624 -2.431 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.251 -8.511 -0.787 1.00 0.00 H new ATOM 807 N ILE A 50 8.475 -4.460 0.854 1.00 0.00 N ATOM 808 CA ILE A 50 7.538 -3.435 1.438 1.00 0.00 C ATOM 809 C ILE A 50 8.350 -2.307 2.098 1.00 0.00 C ATOM 810 O ILE A 50 8.045 -1.141 1.928 1.00 0.00 O ATOM 811 CB ILE A 50 6.682 -4.165 2.491 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.908 -5.320 1.830 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.695 -3.183 3.132 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.987 -4.786 0.727 1.00 0.00 C ATOM 0 H ILE A 50 8.551 -5.332 1.378 1.00 0.00 H new ATOM 0 HA ILE A 50 6.908 -2.988 0.669 1.00 0.00 H new ATOM 0 HB ILE A 50 7.338 -4.569 3.262 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.608 -6.042 1.410 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.319 -5.847 2.580 1.00 0.00 H new ATOM 0 HG21 ILE A 50 5.093 -3.705 3.875 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.246 -2.376 3.614 1.00 0.00 H new ATOM 0 HG23 ILE A 50 5.043 -2.769 2.363 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.447 -5.616 0.270 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.274 -4.082 1.157 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.584 -4.280 -0.032 1.00 0.00 H new ATOM 826 N ASP A 51 9.382 -2.641 2.850 1.00 0.00 N ATOM 827 CA ASP A 51 10.200 -1.561 3.513 1.00 0.00 C ATOM 828 C ASP A 51 10.820 -0.646 2.444 1.00 0.00 C ATOM 829 O ASP A 51 10.847 0.560 2.601 1.00 0.00 O ATOM 830 CB ASP A 51 11.307 -2.267 4.311 1.00 0.00 C ATOM 831 CG ASP A 51 11.711 -1.400 5.504 1.00 0.00 C ATOM 832 OD1 ASP A 51 10.825 -0.850 6.138 1.00 0.00 O ATOM 833 OD2 ASP A 51 12.899 -1.301 5.765 1.00 0.00 O ATOM 0 H ASP A 51 9.689 -3.596 3.031 1.00 0.00 H new ATOM 0 HA ASP A 51 9.583 -0.945 4.166 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.956 -3.239 4.657 1.00 0.00 H new ATOM 0 HB3 ASP A 51 12.171 -2.449 3.672 1.00 0.00 H new ATOM 838 N LYS A 52 11.316 -1.207 1.359 1.00 0.00 N ATOM 839 CA LYS A 52 11.930 -0.339 0.287 1.00 0.00 C ATOM 840 C LYS A 52 10.888 0.656 -0.255 1.00 0.00 C ATOM 841 O LYS A 52 11.216 1.785 -0.568 1.00 0.00 O ATOM 842 CB LYS A 52 12.396 -1.278 -0.838 1.00 0.00 C ATOM 843 CG LYS A 52 13.634 -0.687 -1.516 1.00 0.00 C ATOM 844 CD LYS A 52 13.203 0.330 -2.573 1.00 0.00 C ATOM 845 CE LYS A 52 14.424 0.777 -3.380 1.00 0.00 C ATOM 846 NZ LYS A 52 13.874 1.633 -4.467 1.00 0.00 N ATOM 0 H LYS A 52 11.324 -2.209 1.169 1.00 0.00 H new ATOM 0 HA LYS A 52 12.764 0.237 0.687 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.626 -2.263 -0.432 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.598 -1.412 -1.568 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.273 -0.207 -0.775 1.00 0.00 H new ATOM 0 HG3 LYS A 52 14.222 -1.480 -1.978 1.00 0.00 H new ATOM 0 HD2 LYS A 52 12.458 -0.111 -3.235 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.735 1.191 -2.095 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.127 1.331 -2.758 1.00 0.00 H new ATOM 0 HE3 LYS A 52 14.964 -0.079 -3.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 14.652 1.978 -5.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 13.213 1.077 -5.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 13.372 2.443 -4.051 1.00 0.00 H new ATOM 860 N THR A 53 9.634 0.255 -0.366 1.00 0.00 N ATOM 861 CA THR A 53 8.591 1.206 -0.887 1.00 0.00 C ATOM 862 C THR A 53 7.999 2.035 0.267 1.00 0.00 C ATOM 863 O THR A 53 7.710 3.205 0.101 1.00 0.00 O ATOM 864 CB THR A 53 7.502 0.340 -1.537 1.00 0.00 C ATOM 865 OG1 THR A 53 8.087 -0.484 -2.535 1.00 0.00 O ATOM 866 CG2 THR A 53 6.442 1.241 -2.173 1.00 0.00 C ATOM 0 H THR A 53 9.294 -0.675 -0.122 1.00 0.00 H new ATOM 0 HA THR A 53 9.018 1.907 -1.604 1.00 0.00 H new ATOM 0 HB THR A 53 7.034 -0.286 -0.777 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.384 -1.326 -2.131 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.670 0.625 -2.634 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.993 1.872 -1.406 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.907 1.869 -2.933 1.00 0.00 H new ATOM 874 N THR A 54 7.819 1.448 1.436 1.00 0.00 N ATOM 875 CA THR A 54 7.247 2.238 2.584 1.00 0.00 C ATOM 876 C THR A 54 8.318 3.182 3.154 1.00 0.00 C ATOM 877 O THR A 54 8.030 4.315 3.491 1.00 0.00 O ATOM 878 CB THR A 54 6.814 1.220 3.651 1.00 0.00 C ATOM 879 OG1 THR A 54 7.945 0.474 4.079 1.00 0.00 O ATOM 880 CG2 THR A 54 5.771 0.271 3.060 1.00 0.00 C ATOM 0 H THR A 54 8.039 0.474 1.642 1.00 0.00 H new ATOM 0 HA THR A 54 6.402 2.847 2.262 1.00 0.00 H new ATOM 0 HB THR A 54 6.382 1.747 4.502 1.00 0.00 H new ATOM 0 HG1 THR A 54 8.143 -0.226 3.422 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.465 -0.450 3.818 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.903 0.843 2.732 1.00 0.00 H new ATOM 0 HG23 THR A 54 6.201 -0.257 2.209 1.00 0.00 H new ATOM 888 N ALA A 55 9.555 2.732 3.266 1.00 0.00 N ATOM 889 CA ALA A 55 10.637 3.631 3.820 1.00 0.00 C ATOM 890 C ALA A 55 10.683 4.970 3.057 1.00 0.00 C ATOM 891 O ALA A 55 10.963 6.002 3.639 1.00 0.00 O ATOM 892 CB ALA A 55 11.967 2.882 3.640 1.00 0.00 C ATOM 0 H ALA A 55 9.861 1.795 3.002 1.00 0.00 H new ATOM 0 HA ALA A 55 10.445 3.860 4.868 1.00 0.00 H new ATOM 0 HB1 ALA A 55 12.783 3.492 4.026 1.00 0.00 H new ATOM 0 HB2 ALA A 55 11.930 1.939 4.185 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.132 2.683 2.581 1.00 0.00 H new ATOM 898 N ALA A 56 10.410 4.969 1.766 1.00 0.00 N ATOM 899 CA ALA A 56 10.444 6.262 0.995 1.00 0.00 C ATOM 900 C ALA A 56 9.091 6.988 1.104 1.00 0.00 C ATOM 901 O ALA A 56 9.046 8.202 1.171 1.00 0.00 O ATOM 902 CB ALA A 56 10.732 5.889 -0.467 1.00 0.00 C ATOM 0 H ALA A 56 10.169 4.142 1.220 1.00 0.00 H new ATOM 0 HA ALA A 56 11.206 6.934 1.389 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.768 6.794 -1.073 1.00 0.00 H new ATOM 0 HB2 ALA A 56 11.690 5.373 -0.529 1.00 0.00 H new ATOM 0 HB3 ALA A 56 9.943 5.235 -0.838 1.00 0.00 H new ATOM 908 N PHE A 57 7.987 6.264 1.131 1.00 0.00 N ATOM 909 CA PHE A 57 6.650 6.949 1.244 1.00 0.00 C ATOM 910 C PHE A 57 6.195 7.091 2.715 1.00 0.00 C ATOM 911 O PHE A 57 5.053 7.429 2.967 1.00 0.00 O ATOM 912 CB PHE A 57 5.662 6.063 0.478 1.00 0.00 C ATOM 913 CG PHE A 57 5.792 6.323 -1.004 1.00 0.00 C ATOM 914 CD1 PHE A 57 6.204 5.295 -1.861 1.00 0.00 C ATOM 915 CD2 PHE A 57 5.502 7.591 -1.520 1.00 0.00 C ATOM 916 CE1 PHE A 57 6.324 5.536 -3.235 1.00 0.00 C ATOM 917 CE2 PHE A 57 5.623 7.832 -2.893 1.00 0.00 C ATOM 918 CZ PHE A 57 6.034 6.804 -3.752 1.00 0.00 C ATOM 0 H PHE A 57 7.954 5.246 1.081 1.00 0.00 H new ATOM 0 HA PHE A 57 6.705 7.960 0.840 1.00 0.00 H new ATOM 0 HB2 PHE A 57 5.859 5.012 0.692 1.00 0.00 H new ATOM 0 HB3 PHE A 57 4.643 6.270 0.806 1.00 0.00 H new ATOM 0 HD1 PHE A 57 6.429 4.317 -1.462 1.00 0.00 H new ATOM 0 HD2 PHE A 57 5.185 8.384 -0.859 1.00 0.00 H new ATOM 0 HE1 PHE A 57 6.641 4.743 -3.896 1.00 0.00 H new ATOM 0 HE2 PHE A 57 5.400 8.811 -3.291 1.00 0.00 H new ATOM 0 HZ PHE A 57 6.127 6.990 -4.812 1.00 0.00 H new ATOM 928 N GLN A 58 7.055 6.845 3.689 1.00 0.00 N ATOM 929 CA GLN A 58 6.629 6.983 5.114 1.00 0.00 C ATOM 930 C GLN A 58 7.660 7.815 5.895 1.00 0.00 C ATOM 931 O GLN A 58 8.450 7.278 6.650 1.00 0.00 O ATOM 932 CB GLN A 58 6.573 5.552 5.653 1.00 0.00 C ATOM 933 CG GLN A 58 5.525 4.753 4.876 1.00 0.00 C ATOM 934 CD GLN A 58 4.121 5.214 5.286 1.00 0.00 C ATOM 935 OE1 GLN A 58 3.566 6.107 4.677 1.00 0.00 O ATOM 936 NE2 GLN A 58 3.515 4.643 6.299 1.00 0.00 N ATOM 0 H GLN A 58 8.024 6.557 3.551 1.00 0.00 H new ATOM 0 HA GLN A 58 5.670 7.491 5.212 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.550 5.078 5.558 1.00 0.00 H new ATOM 0 HB3 GLN A 58 6.325 5.562 6.714 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.667 4.893 3.804 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.642 3.688 5.076 1.00 0.00 H new ATOM 0 HE21 GLN A 58 3.977 3.893 6.813 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.581 4.949 6.573 1.00 0.00 H new ATOM 945 N GLN A 59 7.663 9.122 5.721 1.00 0.00 N ATOM 946 CA GLN A 59 8.647 9.973 6.459 1.00 0.00 C ATOM 947 C GLN A 59 7.918 10.875 7.468 1.00 0.00 C ATOM 948 O GLN A 59 8.131 12.073 7.498 1.00 0.00 O ATOM 949 CB GLN A 59 9.335 10.814 5.382 1.00 0.00 C ATOM 950 CG GLN A 59 10.320 9.942 4.602 1.00 0.00 C ATOM 951 CD GLN A 59 10.816 10.707 3.369 1.00 0.00 C ATOM 952 OE1 GLN A 59 11.839 11.361 3.424 1.00 0.00 O ATOM 953 NE2 GLN A 59 10.136 10.656 2.250 1.00 0.00 N ATOM 0 H GLN A 59 7.029 9.628 5.103 1.00 0.00 H new ATOM 0 HA GLN A 59 9.363 9.378 7.026 1.00 0.00 H new ATOM 0 HB2 GLN A 59 8.592 11.235 4.705 1.00 0.00 H new ATOM 0 HB3 GLN A 59 9.860 11.652 5.841 1.00 0.00 H new ATOM 0 HG2 GLN A 59 11.163 9.670 5.237 1.00 0.00 H new ATOM 0 HG3 GLN A 59 9.837 9.013 4.297 1.00 0.00 H new ATOM 0 HE21 GLN A 59 9.277 10.108 2.200 1.00 0.00 H new ATOM 0 HE22 GLN A 59 10.466 11.164 1.429 1.00 0.00 H new ATOM 962 N GLY A 60 7.060 10.314 8.296 1.00 0.00 N ATOM 963 CA GLY A 60 6.328 11.148 9.295 1.00 0.00 C ATOM 964 C GLY A 60 7.117 11.180 10.611 1.00 0.00 C ATOM 965 O GLY A 60 7.733 12.176 10.943 1.00 0.00 O ATOM 0 H GLY A 60 6.840 9.318 8.318 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.196 12.160 8.913 1.00 0.00 H new ATOM 0 HA3 GLY A 60 5.332 10.740 9.466 1.00 0.00 H new ATOM 969 N LYS A 61 7.105 10.101 11.369 1.00 0.00 N ATOM 970 CA LYS A 61 7.858 10.084 12.659 1.00 0.00 C ATOM 971 C LYS A 61 8.481 8.703 12.892 1.00 0.00 C ATOM 972 O LYS A 61 9.469 8.634 13.605 1.00 0.00 O ATOM 973 CB LYS A 61 6.812 10.387 13.732 1.00 0.00 C ATOM 974 CG LYS A 61 7.456 11.199 14.858 1.00 0.00 C ATOM 975 CD LYS A 61 6.368 11.726 15.794 1.00 0.00 C ATOM 976 CE LYS A 61 6.879 12.972 16.521 1.00 0.00 C ATOM 977 NZ LYS A 61 8.025 12.495 17.343 1.00 0.00 N ATOM 978 OXT LYS A 61 7.959 7.742 12.353 1.00 0.00 O ATOM 0 H LYS A 61 6.607 9.239 11.146 1.00 0.00 H new ATOM 0 HA LYS A 61 8.675 10.806 12.669 1.00 0.00 H new ATOM 0 HB2 LYS A 61 5.981 10.943 13.298 1.00 0.00 H new ATOM 0 HB3 LYS A 61 6.402 9.458 14.128 1.00 0.00 H new ATOM 0 HG2 LYS A 61 8.158 10.577 15.413 1.00 0.00 H new ATOM 0 HG3 LYS A 61 8.026 12.030 14.442 1.00 0.00 H new ATOM 0 HD2 LYS A 61 5.470 11.967 15.225 1.00 0.00 H new ATOM 0 HD3 LYS A 61 6.092 10.958 16.517 1.00 0.00 H new ATOM 0 HE2 LYS A 61 7.193 13.740 15.814 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.101 13.412 17.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 8.223 13.184 18.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 7.788 11.576 17.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 8.866 12.391 16.739 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.492 2.106 0.112 1.00 0.00 ZN