USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 314 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -111:sc= 0.0578 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.248 X(o=-0.25,f=-0.1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -91:sc= 0.066 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 36 THR OG1 : rot -59:sc= 0.973 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot -54:sc= 0.232 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.443 6.096 -20.873 1.00 0.00 N ATOM 2 CA GLY A 1 3.643 5.465 -20.354 1.00 0.00 C ATOM 3 C GLY A 1 4.904 6.218 -20.732 1.00 0.00 C ATOM 4 O GLY A 1 4.923 6.955 -21.719 1.00 0.00 O ATOM 0 H1 GLY A 1 1.892 6.493 -20.086 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.708 6.858 -21.530 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.869 5.389 -21.376 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.575 5.399 -19.268 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.706 4.445 -20.732 1.00 0.00 H new ATOM 8 N SER A 2 5.959 6.035 -19.946 1.00 0.00 N ATOM 9 CA SER A 2 7.228 6.706 -20.200 1.00 0.00 C ATOM 10 C SER A 2 7.006 8.180 -20.530 1.00 0.00 C ATOM 11 O SER A 2 7.623 8.722 -21.447 1.00 0.00 O ATOM 12 CB SER A 2 7.971 6.022 -21.349 1.00 0.00 C ATOM 13 OG SER A 2 8.383 4.716 -20.983 1.00 0.00 O ATOM 0 H SER A 2 5.960 5.427 -19.127 1.00 0.00 H new ATOM 0 HA SER A 2 7.833 6.640 -19.296 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.325 5.971 -22.225 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.841 6.616 -21.629 1.00 0.00 H new ATOM 0 HG SER A 2 8.854 4.299 -21.734 1.00 0.00 H new ATOM 19 N SER A 3 6.121 8.822 -19.774 1.00 0.00 N ATOM 20 CA SER A 3 5.814 10.231 -19.987 1.00 0.00 C ATOM 21 C SER A 3 6.422 11.092 -18.884 1.00 0.00 C ATOM 22 O SER A 3 6.437 10.706 -17.716 1.00 0.00 O ATOM 23 CB SER A 3 4.300 10.443 -20.038 1.00 0.00 C ATOM 24 OG SER A 3 3.697 10.118 -18.798 1.00 0.00 O ATOM 0 H SER A 3 5.604 8.389 -19.009 1.00 0.00 H new ATOM 0 HA SER A 3 6.248 10.532 -20.940 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.083 11.481 -20.290 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.870 9.827 -20.828 1.00 0.00 H new ATOM 0 HG SER A 3 2.730 10.264 -18.856 1.00 0.00 H new ATOM 30 N GLY A 4 6.923 12.264 -19.264 1.00 0.00 N ATOM 31 CA GLY A 4 7.526 13.162 -18.297 1.00 0.00 C ATOM 32 C GLY A 4 8.548 12.467 -17.419 1.00 0.00 C ATOM 33 O GLY A 4 9.575 11.994 -17.905 1.00 0.00 O ATOM 0 H GLY A 4 6.922 12.607 -20.225 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.005 13.988 -18.822 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.746 13.593 -17.670 1.00 0.00 H new ATOM 37 N SER A 5 8.267 12.407 -16.121 1.00 0.00 N ATOM 38 CA SER A 5 9.172 11.770 -15.172 1.00 0.00 C ATOM 39 C SER A 5 8.969 10.258 -15.158 1.00 0.00 C ATOM 40 O SER A 5 7.854 9.772 -14.969 1.00 0.00 O ATOM 41 CB SER A 5 8.955 12.338 -13.768 1.00 0.00 C ATOM 42 OG SER A 5 9.866 11.772 -12.842 1.00 0.00 O ATOM 0 H SER A 5 7.420 12.792 -15.703 1.00 0.00 H new ATOM 0 HA SER A 5 10.194 11.979 -15.487 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.077 13.421 -13.788 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.933 12.139 -13.446 1.00 0.00 H new ATOM 0 HG SER A 5 9.708 12.153 -11.953 1.00 0.00 H new ATOM 48 N SER A 6 10.055 9.520 -15.360 1.00 0.00 N ATOM 49 CA SER A 6 9.997 8.063 -15.375 1.00 0.00 C ATOM 50 C SER A 6 10.099 7.500 -13.960 1.00 0.00 C ATOM 51 O SER A 6 11.167 7.511 -13.351 1.00 0.00 O ATOM 52 CB SER A 6 11.122 7.495 -16.243 1.00 0.00 C ATOM 53 OG SER A 6 10.796 6.200 -16.717 1.00 0.00 O ATOM 0 H SER A 6 10.986 9.907 -15.516 1.00 0.00 H new ATOM 0 HA SER A 6 9.037 7.767 -15.797 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.305 8.159 -17.088 1.00 0.00 H new ATOM 0 HB3 SER A 6 12.045 7.452 -15.665 1.00 0.00 H new ATOM 0 HG SER A 6 11.530 5.860 -17.270 1.00 0.00 H new ATOM 59 N GLY A 7 8.976 7.009 -13.443 1.00 0.00 N ATOM 60 CA GLY A 7 8.959 6.450 -12.105 1.00 0.00 C ATOM 61 C GLY A 7 8.927 4.934 -12.110 1.00 0.00 C ATOM 62 O GLY A 7 8.169 4.324 -12.865 1.00 0.00 O ATOM 0 H GLY A 7 8.079 6.989 -13.927 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.841 6.790 -11.561 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.088 6.827 -11.568 1.00 0.00 H new ATOM 66 N THR A 8 9.754 4.323 -11.267 1.00 0.00 N ATOM 67 CA THR A 8 9.820 2.870 -11.180 1.00 0.00 C ATOM 68 C THR A 8 9.846 2.407 -9.728 1.00 0.00 C ATOM 69 O THR A 8 10.456 3.048 -8.873 1.00 0.00 O ATOM 70 CB THR A 8 11.062 2.319 -11.905 1.00 0.00 C ATOM 71 OG1 THR A 8 11.081 0.889 -11.829 1.00 0.00 O ATOM 72 CG2 THR A 8 12.338 2.881 -11.295 1.00 0.00 C ATOM 0 H THR A 8 10.387 4.813 -10.635 1.00 0.00 H new ATOM 0 HA THR A 8 8.924 2.484 -11.666 1.00 0.00 H new ATOM 0 HB THR A 8 11.011 2.626 -12.950 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.873 0.547 -12.294 1.00 0.00 H new ATOM 0 HG21 THR A 8 13.202 2.478 -11.823 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.335 3.968 -11.381 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.393 2.601 -10.243 1.00 0.00 H new ATOM 80 N GLY A 9 9.181 1.288 -9.456 1.00 0.00 N ATOM 81 CA GLY A 9 9.142 0.758 -8.105 1.00 0.00 C ATOM 82 C GLY A 9 7.891 1.172 -7.356 1.00 0.00 C ATOM 83 O GLY A 9 7.714 2.345 -7.032 1.00 0.00 O ATOM 0 H GLY A 9 8.669 0.739 -10.147 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.196 -0.330 -8.143 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.020 1.101 -7.558 1.00 0.00 H new ATOM 87 N GLU A 10 7.020 0.205 -7.083 1.00 0.00 N ATOM 88 CA GLU A 10 5.777 0.477 -6.370 1.00 0.00 C ATOM 89 C GLU A 10 5.818 -0.111 -4.962 1.00 0.00 C ATOM 90 O GLU A 10 5.761 -1.327 -4.783 1.00 0.00 O ATOM 91 CB GLU A 10 4.586 -0.097 -7.139 1.00 0.00 C ATOM 92 CG GLU A 10 3.238 0.345 -6.594 1.00 0.00 C ATOM 93 CD GLU A 10 2.892 1.770 -6.979 1.00 0.00 C ATOM 94 OE1 GLU A 10 2.268 1.961 -8.044 1.00 0.00 O ATOM 95 OE2 GLU A 10 3.246 2.694 -6.218 1.00 0.00 O ATOM 0 H GLU A 10 7.152 -0.772 -7.344 1.00 0.00 H new ATOM 0 HA GLU A 10 5.662 1.558 -6.291 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.661 0.202 -8.184 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.639 -1.185 -7.114 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.463 -0.326 -6.964 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.243 0.257 -5.508 1.00 0.00 H new ATOM 102 N LYS A 11 5.918 0.763 -3.966 1.00 0.00 N ATOM 103 CA LYS A 11 5.966 0.333 -2.573 1.00 0.00 C ATOM 104 C LYS A 11 5.047 -0.861 -2.340 1.00 0.00 C ATOM 105 O LYS A 11 3.822 -0.741 -2.340 1.00 0.00 O ATOM 106 CB LYS A 11 5.567 1.486 -1.649 1.00 0.00 C ATOM 107 CG LYS A 11 6.735 2.364 -1.232 1.00 0.00 C ATOM 108 CD LYS A 11 6.951 3.505 -2.211 1.00 0.00 C ATOM 109 CE LYS A 11 8.372 4.042 -2.136 1.00 0.00 C ATOM 110 NZ LYS A 11 8.575 4.908 -0.941 1.00 0.00 N ATOM 0 H LYS A 11 5.967 1.773 -4.097 1.00 0.00 H new ATOM 0 HA LYS A 11 6.988 0.031 -2.347 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.822 2.102 -2.152 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.093 1.078 -0.756 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.551 2.767 -0.236 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.641 1.761 -1.169 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.744 3.161 -3.224 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.246 4.308 -1.997 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.074 3.209 -2.104 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.593 4.611 -3.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.556 5.254 -0.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.923 5.717 -0.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.389 4.358 -0.078 1.00 0.00 H new ATOM 124 N PRO A 12 5.650 -2.042 -2.135 1.00 0.00 N ATOM 125 CA PRO A 12 4.904 -3.280 -1.895 1.00 0.00 C ATOM 126 C PRO A 12 4.213 -3.286 -0.535 1.00 0.00 C ATOM 127 O PRO A 12 3.538 -4.251 -0.175 1.00 0.00 O ATOM 128 CB PRO A 12 5.985 -4.362 -1.949 1.00 0.00 C ATOM 129 CG PRO A 12 7.246 -3.657 -1.586 1.00 0.00 C ATOM 130 CD PRO A 12 7.106 -2.258 -2.121 1.00 0.00 C ATOM 0 HA PRO A 12 4.104 -3.421 -2.622 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.770 -5.172 -1.252 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.052 -4.806 -2.942 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.392 -3.649 -0.506 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.112 -4.157 -2.021 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.614 -1.532 -1.486 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.536 -2.164 -3.118 1.00 0.00 H new ATOM 138 N TYR A 13 4.384 -2.204 0.215 1.00 0.00 N ATOM 139 CA TYR A 13 3.778 -2.085 1.536 1.00 0.00 C ATOM 140 C TYR A 13 3.141 -0.712 1.722 1.00 0.00 C ATOM 141 O TYR A 13 3.820 0.262 2.049 1.00 0.00 O ATOM 142 CB TYR A 13 4.826 -2.325 2.624 1.00 0.00 C ATOM 143 CG TYR A 13 5.656 -3.569 2.402 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.190 -4.819 2.792 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.907 -3.495 1.801 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.946 -5.958 2.591 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.669 -4.629 1.595 1.00 0.00 C ATOM 148 CZ TYR A 13 7.184 -5.858 1.992 1.00 0.00 C ATOM 149 OH TYR A 13 7.939 -6.990 1.789 1.00 0.00 O ATOM 0 H TYR A 13 4.938 -1.396 -0.069 1.00 0.00 H new ATOM 0 HA TYR A 13 2.997 -2.841 1.619 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.488 -1.461 2.675 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.325 -2.400 3.589 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.220 -4.901 3.260 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.290 -2.534 1.490 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.569 -6.921 2.901 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.639 -4.554 1.126 1.00 0.00 H new ATOM 0 HH TYR A 13 8.783 -6.747 1.355 1.00 0.00 H new ATOM 159 N LYS A 14 1.831 -0.641 1.511 1.00 0.00 N ATOM 160 CA LYS A 14 1.099 0.611 1.657 1.00 0.00 C ATOM 161 C LYS A 14 -0.037 0.464 2.664 1.00 0.00 C ATOM 162 O LYS A 14 -0.840 -0.465 2.578 1.00 0.00 O ATOM 163 CB LYS A 14 0.539 1.059 0.304 1.00 0.00 C ATOM 164 CG LYS A 14 -0.454 2.203 0.406 1.00 0.00 C ATOM 165 CD LYS A 14 -0.846 2.724 -0.967 1.00 0.00 C ATOM 166 CE LYS A 14 -1.861 1.813 -1.641 1.00 0.00 C ATOM 167 NZ LYS A 14 -2.633 2.527 -2.695 1.00 0.00 N ATOM 0 H LYS A 14 1.254 -1.437 1.238 1.00 0.00 H new ATOM 0 HA LYS A 14 1.793 1.367 2.026 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.365 1.362 -0.339 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.054 0.210 -0.178 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.345 1.867 0.937 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.020 3.012 0.993 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.263 3.727 -0.871 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.042 2.807 -1.593 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.346 0.960 -2.083 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.548 1.418 -0.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.314 1.872 -3.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.145 3.326 -2.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.980 2.882 -3.423 1.00 0.00 H new ATOM 181 N CYS A 15 -0.098 1.386 3.619 1.00 0.00 N ATOM 182 CA CYS A 15 -1.135 1.360 4.643 1.00 0.00 C ATOM 183 C CYS A 15 -2.506 1.110 4.022 1.00 0.00 C ATOM 184 O CYS A 15 -2.747 1.453 2.864 1.00 0.00 O ATOM 185 CB CYS A 15 -1.148 2.677 5.420 1.00 0.00 C ATOM 186 SG CYS A 15 -1.634 2.506 7.167 1.00 0.00 S ATOM 0 H CYS A 15 0.559 2.161 3.705 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.912 0.543 5.330 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.155 3.124 5.373 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.833 3.369 4.930 1.00 0.00 H new ATOM 191 N ASP A 16 -3.401 0.511 4.800 1.00 0.00 N ATOM 192 CA ASP A 16 -4.749 0.216 4.327 1.00 0.00 C ATOM 193 C ASP A 16 -5.776 1.101 5.027 1.00 0.00 C ATOM 194 O ASP A 16 -6.975 0.821 4.998 1.00 0.00 O ATOM 195 CB ASP A 16 -5.084 -1.258 4.562 1.00 0.00 C ATOM 196 CG ASP A 16 -4.530 -2.158 3.475 1.00 0.00 C ATOM 197 OD1 ASP A 16 -3.356 -1.971 3.092 1.00 0.00 O ATOM 198 OD2 ASP A 16 -5.270 -3.049 3.007 1.00 0.00 O ATOM 0 H ASP A 16 -3.218 0.220 5.760 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.786 0.423 3.257 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.683 -1.569 5.527 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.166 -1.378 4.613 1.00 0.00 H new ATOM 203 N VAL A 17 -5.298 2.170 5.656 1.00 0.00 N ATOM 204 CA VAL A 17 -6.174 3.097 6.363 1.00 0.00 C ATOM 205 C VAL A 17 -5.934 4.533 5.910 1.00 0.00 C ATOM 206 O VAL A 17 -6.872 5.321 5.788 1.00 0.00 O ATOM 207 CB VAL A 17 -5.970 3.009 7.887 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.514 2.714 8.215 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.426 4.295 8.560 1.00 0.00 C ATOM 0 H VAL A 17 -4.309 2.416 5.690 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.198 2.811 6.124 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.577 2.189 8.271 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.389 2.656 9.296 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.225 1.765 7.764 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.883 3.510 7.820 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.275 4.216 9.637 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.847 5.133 8.173 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.484 4.459 8.353 1.00 0.00 H new ATOM 219 N CYS A 18 -4.672 4.866 5.663 1.00 0.00 N ATOM 220 CA CYS A 18 -4.308 6.208 5.224 1.00 0.00 C ATOM 221 C CYS A 18 -3.682 6.173 3.832 1.00 0.00 C ATOM 222 O CYS A 18 -3.508 7.211 3.192 1.00 0.00 O ATOM 223 CB CYS A 18 -3.334 6.845 6.217 1.00 0.00 C ATOM 224 SG CYS A 18 -1.643 6.171 6.136 1.00 0.00 S ATOM 0 H CYS A 18 -3.884 4.225 5.759 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.217 6.809 5.180 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.295 7.919 6.033 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.720 6.708 7.227 1.00 0.00 H new ATOM 229 N HIS A 19 -3.347 4.973 3.370 1.00 0.00 N ATOM 230 CA HIS A 19 -2.742 4.803 2.053 1.00 0.00 C ATOM 231 C HIS A 19 -1.318 5.352 2.035 1.00 0.00 C ATOM 232 O HIS A 19 -0.972 6.183 1.194 1.00 0.00 O ATOM 233 CB HIS A 19 -3.584 5.503 0.987 1.00 0.00 C ATOM 234 CG HIS A 19 -5.046 5.189 1.077 1.00 0.00 C ATOM 235 ND1 HIS A 19 -6.029 6.039 0.616 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.690 4.108 1.577 1.00 0.00 C ATOM 237 CE1 HIS A 19 -7.214 5.497 0.831 1.00 0.00 C ATOM 238 NE2 HIS A 19 -7.036 4.324 1.412 1.00 0.00 N ATOM 0 H HIS A 19 -3.484 4.104 3.887 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.705 3.736 1.832 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.446 6.581 1.076 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.219 5.216 0.001 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.231 3.238 2.023 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -8.166 5.938 0.575 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.778 3.683 1.693 1.00 0.00 H new ATOM 246 N LYS A 20 -0.496 4.882 2.967 1.00 0.00 N ATOM 247 CA LYS A 20 0.890 5.324 3.058 1.00 0.00 C ATOM 248 C LYS A 20 1.840 4.248 2.542 1.00 0.00 C ATOM 249 O LYS A 20 2.022 3.210 3.179 1.00 0.00 O ATOM 250 CB LYS A 20 1.240 5.677 4.506 1.00 0.00 C ATOM 251 CG LYS A 20 0.909 7.111 4.880 1.00 0.00 C ATOM 252 CD LYS A 20 2.030 8.061 4.495 1.00 0.00 C ATOM 253 CE LYS A 20 3.220 7.929 5.434 1.00 0.00 C ATOM 254 NZ LYS A 20 4.143 9.092 5.326 1.00 0.00 N ATOM 0 H LYS A 20 -0.766 4.195 3.670 1.00 0.00 H new ATOM 0 HA LYS A 20 1.003 6.212 2.436 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.705 5.003 5.175 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.304 5.505 4.666 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.013 7.414 4.383 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.729 7.176 5.953 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.347 7.856 3.473 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.662 9.087 4.514 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.865 7.842 6.461 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.763 7.012 5.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.940 8.964 5.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.502 9.161 4.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.632 9.965 5.569 1.00 0.00 H new ATOM 268 N SER A 21 2.444 4.502 1.386 1.00 0.00 N ATOM 269 CA SER A 21 3.373 3.554 0.783 1.00 0.00 C ATOM 270 C SER A 21 4.630 3.410 1.635 1.00 0.00 C ATOM 271 O SER A 21 5.059 4.357 2.295 1.00 0.00 O ATOM 272 CB SER A 21 3.749 4.004 -0.630 1.00 0.00 C ATOM 273 OG SER A 21 3.763 5.417 -0.728 1.00 0.00 O ATOM 0 H SER A 21 2.306 5.357 0.848 1.00 0.00 H new ATOM 0 HA SER A 21 2.879 2.584 0.728 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.730 3.608 -0.892 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.038 3.594 -1.347 1.00 0.00 H new ATOM 0 HG SER A 21 2.879 5.734 -1.008 1.00 0.00 H new ATOM 279 N PHE A 22 5.217 2.218 1.615 1.00 0.00 N ATOM 280 CA PHE A 22 6.425 1.948 2.386 1.00 0.00 C ATOM 281 C PHE A 22 7.320 0.945 1.662 1.00 0.00 C ATOM 282 O PHE A 22 7.019 -0.247 1.611 1.00 0.00 O ATOM 283 CB PHE A 22 6.062 1.414 3.774 1.00 0.00 C ATOM 284 CG PHE A 22 5.340 2.415 4.630 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.046 3.325 5.400 1.00 0.00 C ATOM 286 CD2 PHE A 22 3.955 2.445 4.666 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.385 4.248 6.189 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.289 3.366 5.452 1.00 0.00 C ATOM 289 CZ PHE A 22 4.005 4.267 6.216 1.00 0.00 C ATOM 0 H PHE A 22 4.876 1.424 1.073 1.00 0.00 H new ATOM 0 HA PHE A 22 6.972 2.884 2.496 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.439 0.527 3.662 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.973 1.101 4.284 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.126 3.313 5.384 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.390 1.741 4.073 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.947 4.953 6.783 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.209 3.381 5.469 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.486 4.985 6.833 1.00 0.00 H new ATOM 299 N ARG A 23 8.420 1.439 1.103 1.00 0.00 N ATOM 300 CA ARG A 23 9.358 0.588 0.381 1.00 0.00 C ATOM 301 C ARG A 23 9.583 -0.725 1.123 1.00 0.00 C ATOM 302 O ARG A 23 9.803 -1.769 0.507 1.00 0.00 O ATOM 303 CB ARG A 23 10.691 1.312 0.187 1.00 0.00 C ATOM 304 CG ARG A 23 11.778 0.436 -0.413 1.00 0.00 C ATOM 305 CD ARG A 23 11.660 0.359 -1.927 1.00 0.00 C ATOM 306 NE ARG A 23 12.851 -0.221 -2.541 1.00 0.00 N ATOM 307 CZ ARG A 23 13.187 -1.501 -2.427 1.00 0.00 C ATOM 308 NH1 ARG A 23 12.425 -2.330 -1.727 1.00 0.00 N ATOM 309 NH2 ARG A 23 14.287 -1.955 -3.015 1.00 0.00 N ATOM 0 H ARG A 23 8.683 2.424 1.136 1.00 0.00 H new ATOM 0 HA ARG A 23 8.929 0.364 -0.596 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.535 2.176 -0.459 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.032 1.691 1.150 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.757 0.833 -0.143 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.713 -0.567 0.009 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.788 -0.239 -2.192 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.496 1.359 -2.329 1.00 0.00 H new ATOM 0 HE ARG A 23 13.458 0.390 -3.087 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.578 -1.985 -1.274 1.00 0.00 H new ATOM 0 HH12 ARG A 23 12.685 -3.312 -1.641 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.875 -1.321 -3.555 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.544 -2.938 -2.927 1.00 0.00 H new ATOM 323 N TYR A 24 9.528 -0.667 2.449 1.00 0.00 N ATOM 324 CA TYR A 24 9.729 -1.851 3.276 1.00 0.00 C ATOM 325 C TYR A 24 8.483 -2.157 4.101 1.00 0.00 C ATOM 326 O TYR A 24 7.724 -1.257 4.458 1.00 0.00 O ATOM 327 CB TYR A 24 10.932 -1.654 4.201 1.00 0.00 C ATOM 328 CG TYR A 24 12.263 -1.735 3.488 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.513 -0.974 2.353 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.271 -2.571 3.952 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.728 -1.045 1.699 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.489 -2.648 3.305 1.00 0.00 C ATOM 333 CZ TYR A 24 14.713 -1.883 2.179 1.00 0.00 C ATOM 334 OH TYR A 24 15.924 -1.956 1.531 1.00 0.00 O ATOM 0 H TYR A 24 9.346 0.188 2.974 1.00 0.00 H new ATOM 0 HA TYR A 24 9.922 -2.696 2.616 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.849 -0.683 4.689 1.00 0.00 H new ATOM 0 HB3 TYR A 24 10.903 -2.409 4.986 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.745 -0.316 1.975 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.099 -3.171 4.834 1.00 0.00 H new ATOM 0 HE1 TYR A 24 13.906 -0.448 0.817 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.262 -3.304 3.679 1.00 0.00 H new ATOM 0 HH TYR A 24 16.507 -2.591 1.997 1.00 0.00 H new ATOM 344 N GLY A 25 8.280 -3.436 4.401 1.00 0.00 N ATOM 345 CA GLY A 25 7.125 -3.841 5.182 1.00 0.00 C ATOM 346 C GLY A 25 7.228 -3.412 6.633 1.00 0.00 C ATOM 347 O GLY A 25 6.226 -3.060 7.256 1.00 0.00 O ATOM 0 H GLY A 25 8.894 -4.199 4.117 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.224 -3.412 4.742 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.019 -4.925 5.133 1.00 0.00 H new ATOM 351 N SER A 26 8.442 -3.443 7.172 1.00 0.00 N ATOM 352 CA SER A 26 8.672 -3.060 8.561 1.00 0.00 C ATOM 353 C SER A 26 8.214 -1.626 8.811 1.00 0.00 C ATOM 354 O SER A 26 7.496 -1.351 9.773 1.00 0.00 O ATOM 355 CB SER A 26 10.153 -3.203 8.914 1.00 0.00 C ATOM 356 OG SER A 26 10.492 -4.558 9.153 1.00 0.00 O ATOM 0 H SER A 26 9.282 -3.729 6.669 1.00 0.00 H new ATOM 0 HA SER A 26 8.089 -3.726 9.197 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.763 -2.810 8.101 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.378 -2.607 9.798 1.00 0.00 H new ATOM 0 HG SER A 26 11.444 -4.623 9.375 1.00 0.00 H new ATOM 362 N SER A 27 8.635 -0.716 7.939 1.00 0.00 N ATOM 363 CA SER A 27 8.273 0.690 8.066 1.00 0.00 C ATOM 364 C SER A 27 6.758 0.856 8.152 1.00 0.00 C ATOM 365 O SER A 27 6.248 1.574 9.012 1.00 0.00 O ATOM 366 CB SER A 27 8.818 1.489 6.881 1.00 0.00 C ATOM 367 OG SER A 27 10.226 1.359 6.784 1.00 0.00 O ATOM 0 H SER A 27 9.228 -0.928 7.136 1.00 0.00 H new ATOM 0 HA SER A 27 8.716 1.071 8.986 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.353 1.141 5.959 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.553 2.540 6.994 1.00 0.00 H new ATOM 0 HG SER A 27 10.550 1.877 6.018 1.00 0.00 H new ATOM 373 N LEU A 28 6.045 0.185 7.253 1.00 0.00 N ATOM 374 CA LEU A 28 4.588 0.257 7.225 1.00 0.00 C ATOM 375 C LEU A 28 4.003 -0.020 8.606 1.00 0.00 C ATOM 376 O LEU A 28 3.389 0.854 9.220 1.00 0.00 O ATOM 377 CB LEU A 28 4.029 -0.743 6.212 1.00 0.00 C ATOM 378 CG LEU A 28 2.520 -0.987 6.272 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.760 0.303 6.005 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.114 -2.064 5.276 1.00 0.00 C ATOM 0 H LEU A 28 6.452 -0.414 6.535 1.00 0.00 H new ATOM 0 HA LEU A 28 4.304 1.266 6.926 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.281 -0.394 5.210 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.537 -1.697 6.355 1.00 0.00 H new ATOM 0 HG LEU A 28 2.266 -1.333 7.274 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.688 0.110 6.052 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.028 1.046 6.757 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.018 0.679 5.015 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.037 -2.225 5.332 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.381 -1.747 4.268 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.632 -2.993 5.513 1.00 0.00 H new ATOM 392 N THR A 29 4.198 -1.243 9.092 1.00 0.00 N ATOM 393 CA THR A 29 3.691 -1.635 10.401 1.00 0.00 C ATOM 394 C THR A 29 4.065 -0.610 11.465 1.00 0.00 C ATOM 395 O THR A 29 3.201 -0.091 12.173 1.00 0.00 O ATOM 396 CB THR A 29 4.230 -3.015 10.821 1.00 0.00 C ATOM 397 OG1 THR A 29 3.801 -4.013 9.888 1.00 0.00 O ATOM 398 CG2 THR A 29 3.750 -3.381 12.218 1.00 0.00 C ATOM 0 H THR A 29 4.704 -1.978 8.598 1.00 0.00 H new ATOM 0 HA THR A 29 2.605 -1.687 10.317 1.00 0.00 H new ATOM 0 HB THR A 29 5.319 -2.968 10.828 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.149 -4.887 10.161 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.143 -4.360 12.493 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.102 -2.635 12.931 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.660 -3.411 12.232 1.00 0.00 H new ATOM 406 N VAL A 30 5.358 -0.322 11.574 1.00 0.00 N ATOM 407 CA VAL A 30 5.847 0.643 12.552 1.00 0.00 C ATOM 408 C VAL A 30 5.095 1.965 12.442 1.00 0.00 C ATOM 409 O VAL A 30 5.064 2.755 13.387 1.00 0.00 O ATOM 410 CB VAL A 30 7.354 0.906 12.376 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.831 1.961 13.363 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.142 -0.384 12.539 1.00 0.00 C ATOM 0 H VAL A 30 6.086 -0.743 10.997 1.00 0.00 H new ATOM 0 HA VAL A 30 5.674 0.211 13.538 1.00 0.00 H new ATOM 0 HB VAL A 30 7.524 1.284 11.368 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.898 2.134 13.224 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.288 2.891 13.193 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.649 1.616 14.381 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.205 -0.180 12.411 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.968 -0.793 13.534 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.819 -1.105 11.788 1.00 0.00 H new ATOM 422 N HIS A 31 4.489 2.201 11.283 1.00 0.00 N ATOM 423 CA HIS A 31 3.735 3.428 11.049 1.00 0.00 C ATOM 424 C HIS A 31 2.271 3.249 11.440 1.00 0.00 C ATOM 425 O HIS A 31 1.686 4.109 12.098 1.00 0.00 O ATOM 426 CB HIS A 31 3.836 3.841 9.581 1.00 0.00 C ATOM 427 CG HIS A 31 2.627 4.569 9.079 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.566 5.943 8.972 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.429 4.106 8.653 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.382 6.293 8.503 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.673 5.197 8.301 1.00 0.00 N ATOM 0 H HIS A 31 4.505 1.559 10.491 1.00 0.00 H new ATOM 0 HA HIS A 31 4.165 4.214 11.670 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.712 4.476 9.450 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.993 2.951 8.972 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.318 6.588 9.217 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.124 3.071 8.600 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.050 7.304 8.316 1.00 0.00 H new ATOM 439 N GLN A 32 1.687 2.127 11.031 1.00 0.00 N ATOM 440 CA GLN A 32 0.292 1.838 11.338 1.00 0.00 C ATOM 441 C GLN A 32 0.029 1.948 12.836 1.00 0.00 C ATOM 442 O GLN A 32 -1.121 1.993 13.273 1.00 0.00 O ATOM 443 CB GLN A 32 -0.081 0.438 10.845 1.00 0.00 C ATOM 444 CG GLN A 32 0.245 0.203 9.378 1.00 0.00 C ATOM 445 CD GLN A 32 -0.390 -1.062 8.835 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.269 -2.093 8.701 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.678 -0.989 8.519 1.00 0.00 N ATOM 0 H GLN A 32 2.158 1.404 10.487 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.326 2.574 10.824 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.444 -0.303 11.448 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.148 0.279 11.002 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.096 1.057 8.793 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.326 0.144 9.255 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.186 -0.113 8.646 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.160 -1.808 8.149 1.00 0.00 H new ATOM 456 N ARG A 33 1.103 1.991 13.618 1.00 0.00 N ATOM 457 CA ARG A 33 0.989 2.094 15.068 1.00 0.00 C ATOM 458 C ARG A 33 0.045 3.228 15.459 1.00 0.00 C ATOM 459 O ARG A 33 -0.709 3.115 16.426 1.00 0.00 O ATOM 460 CB ARG A 33 2.366 2.323 15.694 1.00 0.00 C ATOM 461 CG ARG A 33 3.352 1.200 15.423 1.00 0.00 C ATOM 462 CD ARG A 33 4.491 1.203 16.431 1.00 0.00 C ATOM 463 NE ARG A 33 5.018 -0.138 16.666 1.00 0.00 N ATOM 464 CZ ARG A 33 6.249 -0.378 17.104 1.00 0.00 C ATOM 465 NH1 ARG A 33 7.075 0.629 17.354 1.00 0.00 N ATOM 466 NH2 ARG A 33 6.656 -1.626 17.293 1.00 0.00 N ATOM 0 H ARG A 33 2.062 1.956 13.272 1.00 0.00 H new ATOM 0 HA ARG A 33 0.579 1.157 15.443 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.778 3.257 15.313 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.251 2.442 16.771 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.833 0.242 15.461 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.756 1.304 14.416 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.292 1.849 16.071 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.140 1.625 17.373 1.00 0.00 H new ATOM 0 HE ARG A 33 4.407 -0.935 16.484 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.766 1.590 17.210 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.020 0.442 17.690 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.024 -2.403 17.102 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.601 -1.809 17.629 1.00 0.00 H new ATOM 480 N ILE A 34 0.093 4.319 14.702 1.00 0.00 N ATOM 481 CA ILE A 34 -0.757 5.472 14.970 1.00 0.00 C ATOM 482 C ILE A 34 -2.220 5.155 14.679 1.00 0.00 C ATOM 483 O ILE A 34 -3.124 5.801 15.211 1.00 0.00 O ATOM 484 CB ILE A 34 -0.332 6.692 14.132 1.00 0.00 C ATOM 485 CG1 ILE A 34 -1.004 6.654 12.758 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.182 6.732 13.986 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.507 5.532 11.873 1.00 0.00 C ATOM 0 H ILE A 34 0.712 4.428 13.898 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.642 5.710 16.027 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.652 7.598 14.647 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.081 6.550 12.892 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.836 7.606 12.254 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.467 7.600 13.391 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.641 6.801 14.972 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.524 5.824 13.490 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.027 5.566 10.916 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.564 5.646 11.708 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.700 4.574 12.357 1.00 0.00 H new ATOM 499 N HIS A 35 -2.447 4.155 13.832 1.00 0.00 N ATOM 500 CA HIS A 35 -3.801 3.750 13.472 1.00 0.00 C ATOM 501 C HIS A 35 -4.386 2.813 14.525 1.00 0.00 C ATOM 502 O HIS A 35 -5.597 2.600 14.578 1.00 0.00 O ATOM 503 CB HIS A 35 -3.805 3.067 12.105 1.00 0.00 C ATOM 504 CG HIS A 35 -3.439 3.981 10.977 1.00 0.00 C ATOM 505 ND1 HIS A 35 -3.991 5.235 10.815 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.571 3.819 9.952 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.478 5.803 9.739 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.613 4.965 9.196 1.00 0.00 N ATOM 0 H HIS A 35 -1.711 3.611 13.383 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.421 4.645 13.424 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.107 2.230 12.124 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.795 2.652 11.918 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -4.687 5.657 11.430 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.959 2.950 9.763 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.724 6.786 9.366 1.00 0.00 H new ATOM 516 N THR A 36 -3.516 2.255 15.362 1.00 0.00 N ATOM 517 CA THR A 36 -3.946 1.339 16.411 1.00 0.00 C ATOM 518 C THR A 36 -3.676 1.922 17.793 1.00 0.00 C ATOM 519 O THR A 36 -3.265 1.209 18.708 1.00 0.00 O ATOM 520 CB THR A 36 -3.236 -0.023 16.293 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.727 -0.920 17.295 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.731 0.136 16.441 1.00 0.00 C ATOM 0 H THR A 36 -2.510 2.422 15.333 1.00 0.00 H new ATOM 0 HA THR A 36 -5.019 1.193 16.284 1.00 0.00 H new ATOM 0 HB THR A 36 -3.446 -0.433 15.305 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.571 -0.536 18.183 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.252 -0.839 16.354 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.356 0.796 15.658 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.505 0.566 17.417 1.00 0.00 H new ATOM 530 N GLY A 37 -3.910 3.222 17.939 1.00 0.00 N ATOM 531 CA GLY A 37 -3.687 3.878 19.214 1.00 0.00 C ATOM 532 C GLY A 37 -4.980 4.284 19.892 1.00 0.00 C ATOM 533 O GLY A 37 -5.983 3.577 19.801 1.00 0.00 O ATOM 0 H GLY A 37 -4.250 3.833 17.197 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.131 3.209 19.871 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.068 4.762 19.061 1.00 0.00 H new ATOM 537 N GLU A 38 -4.957 5.425 20.574 1.00 0.00 N ATOM 538 CA GLU A 38 -6.137 5.921 21.272 1.00 0.00 C ATOM 539 C GLU A 38 -7.087 6.622 20.305 1.00 0.00 C ATOM 540 O GLU A 38 -7.599 7.703 20.594 1.00 0.00 O ATOM 541 CB GLU A 38 -5.729 6.882 22.390 1.00 0.00 C ATOM 542 CG GLU A 38 -6.847 7.179 23.376 1.00 0.00 C ATOM 543 CD GLU A 38 -7.181 5.989 24.254 1.00 0.00 C ATOM 544 OE1 GLU A 38 -6.311 5.573 25.048 1.00 0.00 O ATOM 545 OE2 GLU A 38 -8.313 5.473 24.147 1.00 0.00 O ATOM 0 H GLU A 38 -4.135 6.023 20.658 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.655 5.067 21.708 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.882 6.459 22.930 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.389 7.818 21.947 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.557 8.020 24.005 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.739 7.483 22.828 1.00 0.00 H new ATOM 552 N LYS A 39 -7.316 5.998 19.154 1.00 0.00 N ATOM 553 CA LYS A 39 -8.204 6.559 18.143 1.00 0.00 C ATOM 554 C LYS A 39 -9.566 5.872 18.172 1.00 0.00 C ATOM 555 O LYS A 39 -9.678 4.657 18.012 1.00 0.00 O ATOM 556 CB LYS A 39 -7.580 6.419 16.752 1.00 0.00 C ATOM 557 CG LYS A 39 -6.465 7.414 16.483 1.00 0.00 C ATOM 558 CD LYS A 39 -7.006 8.722 15.929 1.00 0.00 C ATOM 559 CE LYS A 39 -7.451 8.573 14.482 1.00 0.00 C ATOM 560 NZ LYS A 39 -6.318 8.754 13.532 1.00 0.00 N ATOM 0 H LYS A 39 -6.898 5.103 18.898 1.00 0.00 H new ATOM 0 HA LYS A 39 -8.346 7.616 18.367 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -7.189 5.408 16.639 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -8.358 6.546 15.999 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.918 7.607 17.406 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -5.755 6.984 15.776 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.847 9.056 16.537 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.238 9.493 15.997 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -7.892 7.587 14.337 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -8.228 9.305 14.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.662 8.645 12.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.913 9.704 13.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.587 8.039 13.723 1.00 0.00 H new ATOM 574 N PRO A 40 -10.626 6.667 18.380 1.00 0.00 N ATOM 575 CA PRO A 40 -11.999 6.157 18.433 1.00 0.00 C ATOM 576 C PRO A 40 -12.496 5.686 17.070 1.00 0.00 C ATOM 577 O PRO A 40 -13.629 5.224 16.937 1.00 0.00 O ATOM 578 CB PRO A 40 -12.809 7.366 18.908 1.00 0.00 C ATOM 579 CG PRO A 40 -12.006 8.549 18.487 1.00 0.00 C ATOM 580 CD PRO A 40 -10.566 8.125 18.578 1.00 0.00 C ATOM 0 HA PRO A 40 -12.085 5.287 19.083 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -13.801 7.380 18.457 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -12.951 7.348 19.989 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -12.260 8.852 17.471 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -12.203 9.404 19.133 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -9.956 8.609 17.816 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -10.132 8.382 19.544 1.00 0.00 H new ATOM 588 N SER A 41 -11.640 5.806 16.060 1.00 0.00 N ATOM 589 CA SER A 41 -11.994 5.395 14.706 1.00 0.00 C ATOM 590 C SER A 41 -10.840 4.645 14.047 1.00 0.00 C ATOM 591 O SER A 41 -9.681 5.045 14.158 1.00 0.00 O ATOM 592 CB SER A 41 -12.372 6.614 13.863 1.00 0.00 C ATOM 593 OG SER A 41 -13.301 6.266 12.851 1.00 0.00 O ATOM 0 H SER A 41 -10.697 6.184 16.153 1.00 0.00 H new ATOM 0 HA SER A 41 -12.852 4.725 14.768 1.00 0.00 H new ATOM 0 HB2 SER A 41 -12.800 7.385 14.504 1.00 0.00 H new ATOM 0 HB3 SER A 41 -11.476 7.038 13.409 1.00 0.00 H new ATOM 0 HG SER A 41 -13.528 7.063 12.327 1.00 0.00 H new ATOM 599 N GLY A 42 -11.166 3.555 13.361 1.00 0.00 N ATOM 600 CA GLY A 42 -10.147 2.765 12.694 1.00 0.00 C ATOM 601 C GLY A 42 -10.670 1.422 12.223 1.00 0.00 C ATOM 602 O GLY A 42 -11.808 1.043 12.500 1.00 0.00 O ATOM 0 H GLY A 42 -12.118 3.204 13.255 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.762 3.321 11.839 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.311 2.607 13.375 1.00 0.00 H new ATOM 606 N PRO A 43 -9.827 0.678 11.492 1.00 0.00 N ATOM 607 CA PRO A 43 -10.188 -0.641 10.966 1.00 0.00 C ATOM 608 C PRO A 43 -10.315 -1.690 12.066 1.00 0.00 C ATOM 609 O PRO A 43 -9.340 -2.351 12.422 1.00 0.00 O ATOM 610 CB PRO A 43 -9.023 -0.983 10.034 1.00 0.00 C ATOM 611 CG PRO A 43 -7.872 -0.201 10.564 1.00 0.00 C ATOM 612 CD PRO A 43 -8.455 1.067 11.124 1.00 0.00 C ATOM 0 HA PRO A 43 -11.159 -0.630 10.471 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.812 -2.052 10.040 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -9.247 -0.709 9.003 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.342 -0.761 11.335 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.151 0.016 9.775 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.892 1.421 11.988 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -8.449 1.871 10.388 1.00 0.00 H new ATOM 620 N SER A 44 -11.523 -1.836 12.602 1.00 0.00 N ATOM 621 CA SER A 44 -11.776 -2.802 13.664 1.00 0.00 C ATOM 622 C SER A 44 -12.012 -4.194 13.087 1.00 0.00 C ATOM 623 O SER A 44 -12.027 -4.380 11.871 1.00 0.00 O ATOM 624 CB SER A 44 -12.985 -2.371 14.497 1.00 0.00 C ATOM 625 OG SER A 44 -12.879 -2.840 15.830 1.00 0.00 O ATOM 0 H SER A 44 -12.341 -1.297 12.318 1.00 0.00 H new ATOM 0 HA SER A 44 -10.896 -2.838 14.306 1.00 0.00 H new ATOM 0 HB2 SER A 44 -13.062 -1.284 14.496 1.00 0.00 H new ATOM 0 HB3 SER A 44 -13.899 -2.756 14.044 1.00 0.00 H new ATOM 0 HG SER A 44 -13.663 -2.550 16.342 1.00 0.00 H new ATOM 631 N SER A 45 -12.197 -5.171 13.971 1.00 0.00 N ATOM 632 CA SER A 45 -12.429 -6.548 13.551 1.00 0.00 C ATOM 633 C SER A 45 -13.891 -6.761 13.171 1.00 0.00 C ATOM 634 O SER A 45 -14.508 -7.750 13.563 1.00 0.00 O ATOM 635 CB SER A 45 -12.034 -7.517 14.667 1.00 0.00 C ATOM 636 OG SER A 45 -11.997 -8.852 14.194 1.00 0.00 O ATOM 0 H SER A 45 -12.191 -5.034 14.982 1.00 0.00 H new ATOM 0 HA SER A 45 -11.812 -6.743 12.674 1.00 0.00 H new ATOM 0 HB2 SER A 45 -11.057 -7.241 15.063 1.00 0.00 H new ATOM 0 HB3 SER A 45 -12.745 -7.439 15.489 1.00 0.00 H new ATOM 0 HG SER A 45 -12.856 -9.076 13.779 1.00 0.00 H new ATOM 642 N GLY A 46 -14.439 -5.823 12.403 1.00 0.00 N ATOM 643 CA GLY A 46 -15.824 -5.926 11.982 1.00 0.00 C ATOM 644 C GLY A 46 -16.777 -6.066 13.152 1.00 0.00 C ATOM 645 O GLY A 46 -17.980 -5.884 12.970 1.00 0.00 O ATOM 0 H GLY A 46 -13.949 -4.995 12.065 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -16.091 -5.042 11.404 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -15.937 -6.785 11.321 1.00 0.00 H new TER 649 GLY A 46 HETATM 650 ZN ZN A 201 -1.178 4.711 7.971 1.00 0.00 ZN