USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 306 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+ 180:sc= 0 (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 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -3.08! X(o=-3.1!,f=-2.6) USER MOD Single : A 14 GLN : amide:sc= -0.85 K(o=-0.85,f=-5!) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.78 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.57! X(o=-2.6!,f=-2.3) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.136 X(o=-0.14,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.0706 K(o=-0.071,f=-1.6!) USER MOD Single : A 36 THR OG1 : rot 57:sc= 0.0224 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.834 -20.368 -5.707 1.00 0.00 N ATOM 2 CA GLY A 1 16.411 -19.039 -5.631 1.00 0.00 C ATOM 3 C GLY A 1 15.739 -18.174 -4.583 1.00 0.00 C ATOM 4 O GLY A 1 16.210 -18.084 -3.449 1.00 0.00 O ATOM 0 H1 GLY A 1 16.328 -20.920 -6.437 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.934 -20.843 -4.787 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.826 -20.295 -5.951 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.474 -19.120 -5.403 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.329 -18.555 -6.604 1.00 0.00 H new ATOM 8 N SER A 2 14.637 -17.536 -4.962 1.00 0.00 N ATOM 9 CA SER A 2 13.902 -16.670 -4.047 1.00 0.00 C ATOM 10 C SER A 2 12.742 -17.421 -3.402 1.00 0.00 C ATOM 11 O SER A 2 11.604 -17.347 -3.867 1.00 0.00 O ATOM 12 CB SER A 2 13.378 -15.438 -4.788 1.00 0.00 C ATOM 13 OG SER A 2 14.444 -14.613 -5.224 1.00 0.00 O ATOM 0 H SER A 2 14.233 -17.602 -5.896 1.00 0.00 H new ATOM 0 HA SER A 2 14.586 -16.349 -3.261 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.783 -15.752 -5.646 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.718 -14.869 -4.133 1.00 0.00 H new ATOM 0 HG SER A 2 14.083 -13.834 -5.696 1.00 0.00 H new ATOM 19 N SER A 3 13.039 -18.145 -2.327 1.00 0.00 N ATOM 20 CA SER A 3 12.022 -18.913 -1.619 1.00 0.00 C ATOM 21 C SER A 3 11.237 -18.023 -0.661 1.00 0.00 C ATOM 22 O SER A 3 11.678 -17.751 0.455 1.00 0.00 O ATOM 23 CB SER A 3 12.669 -20.066 -0.848 1.00 0.00 C ATOM 24 OG SER A 3 11.730 -21.094 -0.585 1.00 0.00 O ATOM 0 H SER A 3 13.975 -18.215 -1.928 1.00 0.00 H new ATOM 0 HA SER A 3 11.331 -19.321 -2.357 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.503 -20.469 -1.423 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.079 -19.695 0.091 1.00 0.00 H new ATOM 0 HG SER A 3 12.168 -21.819 -0.093 1.00 0.00 H new ATOM 30 N GLY A 4 10.068 -17.570 -1.106 1.00 0.00 N ATOM 31 CA GLY A 4 9.240 -16.715 -0.277 1.00 0.00 C ATOM 32 C GLY A 4 7.776 -17.107 -0.321 1.00 0.00 C ATOM 33 O GLY A 4 7.255 -17.469 -1.375 1.00 0.00 O ATOM 0 H GLY A 4 9.681 -17.780 -2.026 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.594 -16.759 0.753 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.346 -15.681 -0.606 1.00 0.00 H new ATOM 37 N SER A 5 7.111 -17.036 0.828 1.00 0.00 N ATOM 38 CA SER A 5 5.700 -17.392 0.918 1.00 0.00 C ATOM 39 C SER A 5 4.837 -16.148 1.103 1.00 0.00 C ATOM 40 O SER A 5 5.024 -15.384 2.049 1.00 0.00 O ATOM 41 CB SER A 5 5.470 -18.363 2.078 1.00 0.00 C ATOM 42 OG SER A 5 4.306 -19.143 1.866 1.00 0.00 O ATOM 0 H SER A 5 7.527 -16.735 1.709 1.00 0.00 H new ATOM 0 HA SER A 5 5.413 -17.877 -0.015 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.335 -19.017 2.186 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.373 -17.805 3.010 1.00 0.00 H new ATOM 0 HG SER A 5 4.182 -19.757 2.620 1.00 0.00 H new ATOM 48 N SER A 6 3.890 -15.951 0.190 1.00 0.00 N ATOM 49 CA SER A 6 3.000 -14.798 0.249 1.00 0.00 C ATOM 50 C SER A 6 1.895 -14.911 -0.797 1.00 0.00 C ATOM 51 O SER A 6 2.132 -15.352 -1.921 1.00 0.00 O ATOM 52 CB SER A 6 3.790 -13.505 0.036 1.00 0.00 C ATOM 53 OG SER A 6 3.037 -12.375 0.439 1.00 0.00 O ATOM 0 H SER A 6 3.720 -16.575 -0.599 1.00 0.00 H new ATOM 0 HA SER A 6 2.540 -14.775 1.237 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.721 -13.546 0.602 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.060 -13.409 -1.016 1.00 0.00 H new ATOM 0 HG SER A 6 3.565 -11.562 0.294 1.00 0.00 H new ATOM 59 N GLY A 7 0.686 -14.508 -0.418 1.00 0.00 N ATOM 60 CA GLY A 7 -0.438 -14.571 -1.334 1.00 0.00 C ATOM 61 C GLY A 7 -0.645 -13.273 -2.089 1.00 0.00 C ATOM 62 O GLY A 7 -0.057 -12.247 -1.746 1.00 0.00 O ATOM 0 H GLY A 7 0.465 -14.139 0.507 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.277 -15.380 -2.046 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.343 -14.812 -0.777 1.00 0.00 H new ATOM 66 N SER A 8 -1.481 -13.318 -3.121 1.00 0.00 N ATOM 67 CA SER A 8 -1.760 -12.137 -3.931 1.00 0.00 C ATOM 68 C SER A 8 -3.032 -11.441 -3.456 1.00 0.00 C ATOM 69 O SER A 8 -3.872 -11.043 -4.263 1.00 0.00 O ATOM 70 CB SER A 8 -1.896 -12.524 -5.405 1.00 0.00 C ATOM 71 OG SER A 8 -3.014 -13.371 -5.608 1.00 0.00 O ATOM 0 H SER A 8 -1.977 -14.159 -3.416 1.00 0.00 H new ATOM 0 HA SER A 8 -0.925 -11.445 -3.820 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.002 -11.625 -6.012 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.989 -13.028 -5.737 1.00 0.00 H new ATOM 0 HG SER A 8 -3.081 -13.603 -6.558 1.00 0.00 H new ATOM 77 N SER A 9 -3.165 -11.298 -2.142 1.00 0.00 N ATOM 78 CA SER A 9 -4.335 -10.653 -1.558 1.00 0.00 C ATOM 79 C SER A 9 -4.413 -9.187 -1.974 1.00 0.00 C ATOM 80 O SER A 9 -3.408 -8.582 -2.348 1.00 0.00 O ATOM 81 CB SER A 9 -4.295 -10.760 -0.032 1.00 0.00 C ATOM 82 OG SER A 9 -4.257 -12.115 0.383 1.00 0.00 O ATOM 0 H SER A 9 -2.477 -11.620 -1.461 1.00 0.00 H new ATOM 0 HA SER A 9 -5.223 -11.165 -1.928 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.420 -10.235 0.350 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.171 -10.270 0.393 1.00 0.00 H new ATOM 0 HG SER A 9 -4.230 -12.157 1.362 1.00 0.00 H new ATOM 88 N THR A 10 -5.614 -8.622 -1.906 1.00 0.00 N ATOM 89 CA THR A 10 -5.824 -7.228 -2.277 1.00 0.00 C ATOM 90 C THR A 10 -7.029 -6.642 -1.549 1.00 0.00 C ATOM 91 O THR A 10 -8.063 -7.296 -1.411 1.00 0.00 O ATOM 92 CB THR A 10 -6.032 -7.076 -3.795 1.00 0.00 C ATOM 93 OG1 THR A 10 -6.970 -8.052 -4.262 1.00 0.00 O ATOM 94 CG2 THR A 10 -4.715 -7.233 -4.540 1.00 0.00 C ATOM 0 H THR A 10 -6.456 -9.108 -1.598 1.00 0.00 H new ATOM 0 HA THR A 10 -4.926 -6.684 -1.985 1.00 0.00 H new ATOM 0 HB THR A 10 -6.423 -6.077 -3.987 1.00 0.00 H new ATOM 0 HG1 THR A 10 -7.098 -7.947 -5.228 1.00 0.00 H new ATOM 0 HG21 THR A 10 -4.887 -7.122 -5.611 1.00 0.00 H new ATOM 0 HG22 THR A 10 -4.014 -6.469 -4.204 1.00 0.00 H new ATOM 0 HG23 THR A 10 -4.299 -8.221 -4.340 1.00 0.00 H new ATOM 102 N LYS A 11 -6.890 -5.404 -1.086 1.00 0.00 N ATOM 103 CA LYS A 11 -7.968 -4.728 -0.374 1.00 0.00 C ATOM 104 C LYS A 11 -8.559 -3.605 -1.221 1.00 0.00 C ATOM 105 O LYS A 11 -7.938 -3.146 -2.180 1.00 0.00 O ATOM 106 CB LYS A 11 -7.454 -4.164 0.953 1.00 0.00 C ATOM 107 CG LYS A 11 -8.523 -4.073 2.029 1.00 0.00 C ATOM 108 CD LYS A 11 -7.930 -4.233 3.418 1.00 0.00 C ATOM 109 CE LYS A 11 -9.000 -4.564 4.447 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.444 -4.626 5.826 1.00 0.00 N ATOM 0 H LYS A 11 -6.041 -4.848 -1.191 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.752 -5.458 -0.173 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.639 -4.792 1.314 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.039 -3.171 0.780 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.031 -3.111 1.958 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.275 -4.844 1.862 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.179 -5.023 3.405 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.420 -3.313 3.705 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.787 -3.811 4.407 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.460 -5.520 4.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.205 -4.854 6.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.710 -5.362 5.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.028 -3.706 6.074 1.00 0.00 H new ATOM 124 N SER A 12 -9.760 -3.167 -0.860 1.00 0.00 N ATOM 125 CA SER A 12 -10.436 -2.100 -1.588 1.00 0.00 C ATOM 126 C SER A 12 -9.430 -1.079 -2.112 1.00 0.00 C ATOM 127 O SER A 12 -9.363 -0.816 -3.313 1.00 0.00 O ATOM 128 CB SER A 12 -11.460 -1.408 -0.687 1.00 0.00 C ATOM 129 OG SER A 12 -12.495 -2.301 -0.311 1.00 0.00 O ATOM 0 H SER A 12 -10.286 -3.535 -0.067 1.00 0.00 H new ATOM 0 HA SER A 12 -10.953 -2.545 -2.438 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.964 -1.025 0.205 1.00 0.00 H new ATOM 0 HB3 SER A 12 -11.887 -0.551 -1.208 1.00 0.00 H new ATOM 0 HG SER A 12 -13.136 -1.835 0.266 1.00 0.00 H new ATOM 135 N HIS A 13 -8.650 -0.505 -1.201 1.00 0.00 N ATOM 136 CA HIS A 13 -7.647 0.487 -1.570 1.00 0.00 C ATOM 137 C HIS A 13 -6.252 0.029 -1.155 1.00 0.00 C ATOM 138 O HIS A 13 -5.889 0.102 0.019 1.00 0.00 O ATOM 139 CB HIS A 13 -7.968 1.834 -0.921 1.00 0.00 C ATOM 140 CG HIS A 13 -9.426 2.179 -0.947 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.097 2.524 -2.101 1.00 0.00 N ATOM 142 CD2 HIS A 13 -10.342 2.229 0.048 1.00 0.00 C ATOM 143 CE1 HIS A 13 -11.362 2.772 -1.815 1.00 0.00 C ATOM 144 NE2 HIS A 13 -11.537 2.600 -0.517 1.00 0.00 N ATOM 0 H HIS A 13 -8.693 -0.710 -0.203 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.666 0.601 -2.654 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -7.625 1.821 0.113 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.408 2.617 -1.433 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.166 2.017 1.092 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.124 3.066 -2.522 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.417 2.723 -0.016 1.00 0.00 H new ATOM 152 N GLN A 14 -5.476 -0.442 -2.126 1.00 0.00 N ATOM 153 CA GLN A 14 -4.122 -0.913 -1.860 1.00 0.00 C ATOM 154 C GLN A 14 -3.096 0.167 -2.187 1.00 0.00 C ATOM 155 O GLN A 14 -3.168 0.810 -3.235 1.00 0.00 O ATOM 156 CB GLN A 14 -3.829 -2.174 -2.674 1.00 0.00 C ATOM 157 CG GLN A 14 -2.408 -2.689 -2.508 1.00 0.00 C ATOM 158 CD GLN A 14 -2.299 -4.184 -2.732 1.00 0.00 C ATOM 159 OE1 GLN A 14 -3.297 -4.904 -2.694 1.00 0.00 O ATOM 160 NE2 GLN A 14 -1.082 -4.661 -2.967 1.00 0.00 N ATOM 0 H GLN A 14 -5.761 -0.508 -3.103 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.049 -1.149 -0.798 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.527 -2.957 -2.379 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.010 -1.966 -3.728 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.754 -2.172 -3.210 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.053 -2.449 -1.506 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.282 -4.029 -2.990 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.947 -5.660 -3.125 1.00 0.00 H new ATOM 169 N CYS A 15 -2.141 0.363 -1.284 1.00 0.00 N ATOM 170 CA CYS A 15 -1.100 1.366 -1.476 1.00 0.00 C ATOM 171 C CYS A 15 -0.106 0.920 -2.544 1.00 0.00 C ATOM 172 O CYS A 15 -0.010 -0.265 -2.863 1.00 0.00 O ATOM 173 CB CYS A 15 -0.367 1.628 -0.159 1.00 0.00 C ATOM 174 SG CYS A 15 0.845 2.985 -0.240 1.00 0.00 S ATOM 0 H CYS A 15 -2.066 -0.160 -0.411 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.575 2.288 -1.810 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.101 1.856 0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.145 0.716 0.147 1.00 0.00 H new ATOM 179 N HIS A 16 0.632 1.880 -3.094 1.00 0.00 N ATOM 180 CA HIS A 16 1.620 1.587 -4.127 1.00 0.00 C ATOM 181 C HIS A 16 3.036 1.776 -3.592 1.00 0.00 C ATOM 182 O HIS A 16 3.984 1.173 -4.095 1.00 0.00 O ATOM 183 CB HIS A 16 1.397 2.485 -5.344 1.00 0.00 C ATOM 184 CG HIS A 16 0.333 1.984 -6.271 1.00 0.00 C ATOM 185 ND1 HIS A 16 -0.939 1.659 -5.851 1.00 0.00 N ATOM 186 CD2 HIS A 16 0.357 1.755 -7.605 1.00 0.00 C ATOM 187 CE1 HIS A 16 -1.651 1.250 -6.886 1.00 0.00 C ATOM 188 NE2 HIS A 16 -0.888 1.299 -7.963 1.00 0.00 N ATOM 0 H HIS A 16 0.565 2.866 -2.842 1.00 0.00 H new ATOM 0 HA HIS A 16 1.500 0.546 -4.427 1.00 0.00 H new ATOM 0 HB2 HIS A 16 1.129 3.485 -5.003 1.00 0.00 H new ATOM 0 HB3 HIS A 16 2.333 2.576 -5.894 1.00 0.00 H new ATOM 0 HD2 HIS A 16 1.199 1.903 -8.265 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.682 0.930 -6.856 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.176 1.040 -8.907 1.00 0.00 H new ATOM 196 N GLU A 17 3.172 2.617 -2.572 1.00 0.00 N ATOM 197 CA GLU A 17 4.473 2.885 -1.972 1.00 0.00 C ATOM 198 C GLU A 17 5.009 1.647 -1.258 1.00 0.00 C ATOM 199 O GLU A 17 6.203 1.351 -1.317 1.00 0.00 O ATOM 200 CB GLU A 17 4.374 4.052 -0.987 1.00 0.00 C ATOM 201 CG GLU A 17 3.614 5.248 -1.535 1.00 0.00 C ATOM 202 CD GLU A 17 4.258 5.828 -2.780 1.00 0.00 C ATOM 203 OE1 GLU A 17 5.474 6.109 -2.742 1.00 0.00 O ATOM 204 OE2 GLU A 17 3.546 5.999 -3.791 1.00 0.00 O ATOM 0 H GLU A 17 2.397 3.124 -2.144 1.00 0.00 H new ATOM 0 HA GLU A 17 5.165 3.150 -2.771 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.884 3.707 -0.076 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.379 4.368 -0.708 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.591 4.950 -1.765 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.556 6.020 -0.767 1.00 0.00 H new ATOM 211 N CYS A 18 4.118 0.928 -0.584 1.00 0.00 N ATOM 212 CA CYS A 18 4.499 -0.277 0.142 1.00 0.00 C ATOM 213 C CYS A 18 3.652 -1.468 -0.297 1.00 0.00 C ATOM 214 O CYS A 18 4.156 -2.580 -0.446 1.00 0.00 O ATOM 215 CB CYS A 18 4.350 -0.059 1.649 1.00 0.00 C ATOM 216 SG CYS A 18 2.674 0.437 2.166 1.00 0.00 S ATOM 0 H CYS A 18 3.126 1.159 -0.526 1.00 0.00 H new ATOM 0 HA CYS A 18 5.543 -0.493 -0.086 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.621 -0.979 2.167 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.058 0.706 1.966 1.00 0.00 H new ATOM 221 N GLY A 19 2.361 -1.225 -0.503 1.00 0.00 N ATOM 222 CA GLY A 19 1.464 -2.286 -0.923 1.00 0.00 C ATOM 223 C GLY A 19 0.490 -2.687 0.166 1.00 0.00 C ATOM 224 O GLY A 19 -0.020 -3.807 0.171 1.00 0.00 O ATOM 0 H GLY A 19 1.920 -0.312 -0.387 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.908 -1.960 -1.802 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.049 -3.156 -1.221 1.00 0.00 H new ATOM 228 N ARG A 20 0.232 -1.770 1.094 1.00 0.00 N ATOM 229 CA ARG A 20 -0.686 -2.036 2.195 1.00 0.00 C ATOM 230 C ARG A 20 -2.131 -2.061 1.705 1.00 0.00 C ATOM 231 O ARG A 20 -2.415 -1.711 0.561 1.00 0.00 O ATOM 232 CB ARG A 20 -0.525 -0.976 3.287 1.00 0.00 C ATOM 233 CG ARG A 20 0.521 -1.331 4.331 1.00 0.00 C ATOM 234 CD ARG A 20 0.199 -0.705 5.679 1.00 0.00 C ATOM 235 NE ARG A 20 -0.906 -1.385 6.348 1.00 0.00 N ATOM 236 CZ ARG A 20 -0.824 -2.619 6.834 1.00 0.00 C ATOM 237 NH1 ARG A 20 0.307 -3.303 6.725 1.00 0.00 N ATOM 238 NH2 ARG A 20 -1.873 -3.170 7.430 1.00 0.00 N ATOM 0 H ARG A 20 0.645 -0.838 1.105 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.444 -3.015 2.609 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.256 -0.027 2.823 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.485 -0.828 3.782 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.578 -2.414 4.436 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.501 -0.991 3.996 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.084 -0.739 6.315 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.053 0.346 5.540 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.790 -0.885 6.448 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.116 -2.882 6.268 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.368 -4.250 7.099 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.744 -2.646 7.516 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.809 -4.117 7.803 1.00 0.00 H new ATOM 252 N GLY A 21 -3.040 -2.480 2.581 1.00 0.00 N ATOM 253 CA GLY A 21 -4.444 -2.544 2.219 1.00 0.00 C ATOM 254 C GLY A 21 -5.344 -1.936 3.276 1.00 0.00 C ATOM 255 O GLY A 21 -5.164 -2.179 4.470 1.00 0.00 O ATOM 0 H GLY A 21 -2.829 -2.776 3.534 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.596 -2.023 1.274 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.728 -3.584 2.059 1.00 0.00 H new ATOM 259 N PHE A 22 -6.314 -1.141 2.839 1.00 0.00 N ATOM 260 CA PHE A 22 -7.244 -0.494 3.757 1.00 0.00 C ATOM 261 C PHE A 22 -8.680 -0.622 3.256 1.00 0.00 C ATOM 262 O PHE A 22 -8.935 -0.603 2.051 1.00 0.00 O ATOM 263 CB PHE A 22 -6.881 0.983 3.927 1.00 0.00 C ATOM 264 CG PHE A 22 -5.480 1.202 4.420 1.00 0.00 C ATOM 265 CD1 PHE A 22 -4.418 1.252 3.531 1.00 0.00 C ATOM 266 CD2 PHE A 22 -5.224 1.360 5.773 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.127 1.453 3.982 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.935 1.562 6.229 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.886 1.610 5.333 1.00 0.00 C ATOM 0 H PHE A 22 -6.477 -0.929 1.855 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.169 -0.993 4.723 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.005 1.492 2.971 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.580 1.443 4.626 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.601 1.133 2.473 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.041 1.325 6.479 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.308 1.487 3.279 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.749 1.682 7.286 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.879 1.770 5.688 1.00 0.00 H new ATOM 279 N THR A 23 -9.617 -0.753 4.191 1.00 0.00 N ATOM 280 CA THR A 23 -11.027 -0.886 3.846 1.00 0.00 C ATOM 281 C THR A 23 -11.595 0.433 3.337 1.00 0.00 C ATOM 282 O THR A 23 -12.102 0.512 2.217 1.00 0.00 O ATOM 283 CB THR A 23 -11.858 -1.358 5.054 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.368 -2.619 5.523 1.00 0.00 O ATOM 285 CG2 THR A 23 -13.328 -1.486 4.682 1.00 0.00 C ATOM 0 H THR A 23 -9.424 -0.770 5.193 1.00 0.00 H new ATOM 0 HA THR A 23 -11.090 -1.634 3.056 1.00 0.00 H new ATOM 0 HB THR A 23 -11.763 -0.615 5.846 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.900 -2.911 6.292 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.895 -1.821 5.551 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.706 -0.518 4.353 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.437 -2.211 3.876 1.00 0.00 H new ATOM 293 N LEU A 24 -11.507 1.469 4.164 1.00 0.00 N ATOM 294 CA LEU A 24 -12.012 2.787 3.797 1.00 0.00 C ATOM 295 C LEU A 24 -10.946 3.594 3.063 1.00 0.00 C ATOM 296 O LEU A 24 -9.773 3.577 3.435 1.00 0.00 O ATOM 297 CB LEU A 24 -12.472 3.544 5.044 1.00 0.00 C ATOM 298 CG LEU A 24 -13.755 3.036 5.703 1.00 0.00 C ATOM 299 CD1 LEU A 24 -13.826 3.488 7.153 1.00 0.00 C ATOM 300 CD2 LEU A 24 -14.977 3.515 4.933 1.00 0.00 C ATOM 0 H LEU A 24 -11.090 1.421 5.094 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.862 2.650 3.128 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.670 3.510 5.782 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.615 4.591 4.777 1.00 0.00 H new ATOM 0 HG LEU A 24 -13.743 1.946 5.684 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -14.746 3.117 7.605 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.969 3.094 7.699 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.814 4.577 7.196 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -15.880 3.144 5.417 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.994 4.605 4.919 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.933 3.140 3.910 1.00 0.00 H new ATOM 312 N LYS A 25 -11.362 4.302 2.019 1.00 0.00 N ATOM 313 CA LYS A 25 -10.445 5.119 1.233 1.00 0.00 C ATOM 314 C LYS A 25 -9.666 6.077 2.129 1.00 0.00 C ATOM 315 O LYS A 25 -8.452 6.224 1.990 1.00 0.00 O ATOM 316 CB LYS A 25 -11.214 5.909 0.172 1.00 0.00 C ATOM 317 CG LYS A 25 -10.354 6.907 -0.585 1.00 0.00 C ATOM 318 CD LYS A 25 -9.462 6.216 -1.603 1.00 0.00 C ATOM 319 CE LYS A 25 -10.247 5.793 -2.835 1.00 0.00 C ATOM 320 NZ LYS A 25 -10.332 6.886 -3.842 1.00 0.00 N ATOM 0 H LYS A 25 -12.330 4.327 1.697 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.737 4.453 0.739 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.657 5.211 -0.539 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -12.036 6.440 0.651 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.994 7.629 -1.092 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.738 7.466 0.120 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.655 6.888 -1.897 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.998 5.341 -1.148 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.773 4.921 -3.285 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.252 5.493 -2.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.875 6.557 -4.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.807 7.710 -3.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.374 7.155 -4.144 1.00 0.00 H new ATOM 334 N SER A 26 -10.372 6.725 3.050 1.00 0.00 N ATOM 335 CA SER A 26 -9.747 7.671 3.968 1.00 0.00 C ATOM 336 C SER A 26 -8.538 7.042 4.655 1.00 0.00 C ATOM 337 O SER A 26 -7.469 7.648 4.733 1.00 0.00 O ATOM 338 CB SER A 26 -10.757 8.141 5.016 1.00 0.00 C ATOM 339 OG SER A 26 -10.270 9.268 5.724 1.00 0.00 O ATOM 0 H SER A 26 -11.377 6.612 3.181 1.00 0.00 H new ATOM 0 HA SER A 26 -9.408 8.531 3.390 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.700 8.392 4.530 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.965 7.331 5.715 1.00 0.00 H new ATOM 0 HG SER A 26 -10.934 9.550 6.387 1.00 0.00 H new ATOM 345 N HIS A 27 -8.717 5.823 5.154 1.00 0.00 N ATOM 346 CA HIS A 27 -7.642 5.110 5.835 1.00 0.00 C ATOM 347 C HIS A 27 -6.363 5.134 5.005 1.00 0.00 C ATOM 348 O HIS A 27 -5.333 5.648 5.445 1.00 0.00 O ATOM 349 CB HIS A 27 -8.056 3.665 6.114 1.00 0.00 C ATOM 350 CG HIS A 27 -9.076 3.534 7.203 1.00 0.00 C ATOM 351 ND1 HIS A 27 -9.947 2.469 7.294 1.00 0.00 N ATOM 352 CD2 HIS A 27 -9.359 4.340 8.253 1.00 0.00 C ATOM 353 CE1 HIS A 27 -10.723 2.627 8.351 1.00 0.00 C ATOM 354 NE2 HIS A 27 -10.387 3.755 8.950 1.00 0.00 N ATOM 0 H HIS A 27 -9.596 5.308 5.100 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.449 5.614 6.782 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.455 3.227 5.199 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.172 3.088 6.384 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.868 5.270 8.497 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.500 1.949 8.671 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.821 4.131 9.793 1.00 0.00 H new ATOM 362 N LEU A 28 -6.434 4.575 3.802 1.00 0.00 N ATOM 363 CA LEU A 28 -5.281 4.532 2.909 1.00 0.00 C ATOM 364 C LEU A 28 -4.735 5.933 2.655 1.00 0.00 C ATOM 365 O LEU A 28 -3.533 6.170 2.759 1.00 0.00 O ATOM 366 CB LEU A 28 -5.663 3.873 1.582 1.00 0.00 C ATOM 367 CG LEU A 28 -4.640 3.997 0.452 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.382 3.208 0.781 1.00 0.00 C ATOM 369 CD2 LEU A 28 -5.240 3.524 -0.864 1.00 0.00 C ATOM 0 H LEU A 28 -7.278 4.145 3.422 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.502 3.941 3.391 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.846 2.814 1.765 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.604 4.305 1.242 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.368 5.047 0.348 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.666 3.308 -0.035 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.941 3.593 1.700 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.636 2.156 0.913 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.498 3.619 -1.657 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.541 2.480 -0.772 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.111 4.133 -1.107 1.00 0.00 H new ATOM 381 N ASN A 29 -5.629 6.859 2.323 1.00 0.00 N ATOM 382 CA ASN A 29 -5.238 8.239 2.056 1.00 0.00 C ATOM 383 C ASN A 29 -4.297 8.757 3.140 1.00 0.00 C ATOM 384 O ASN A 29 -3.205 9.241 2.847 1.00 0.00 O ATOM 385 CB ASN A 29 -6.475 9.134 1.969 1.00 0.00 C ATOM 386 CG ASN A 29 -6.127 10.569 1.623 1.00 0.00 C ATOM 387 OD1 ASN A 29 -5.614 10.852 0.541 1.00 0.00 O ATOM 388 ND2 ASN A 29 -6.406 11.484 2.545 1.00 0.00 N ATOM 0 H ASN A 29 -6.629 6.679 2.232 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.713 8.263 1.101 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.156 8.736 1.216 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.005 9.111 2.921 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.195 12.466 2.369 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.832 11.204 3.429 1.00 0.00 H new ATOM 395 N GLN A 30 -4.730 8.650 4.392 1.00 0.00 N ATOM 396 CA GLN A 30 -3.926 9.108 5.519 1.00 0.00 C ATOM 397 C GLN A 30 -2.639 8.298 5.635 1.00 0.00 C ATOM 398 O GLN A 30 -1.608 8.810 6.071 1.00 0.00 O ATOM 399 CB GLN A 30 -4.726 9.004 6.819 1.00 0.00 C ATOM 400 CG GLN A 30 -3.907 9.304 8.063 1.00 0.00 C ATOM 401 CD GLN A 30 -4.681 9.063 9.344 1.00 0.00 C ATOM 402 OE1 GLN A 30 -4.802 9.952 10.187 1.00 0.00 O ATOM 403 NE2 GLN A 30 -5.211 7.855 9.497 1.00 0.00 N ATOM 0 H GLN A 30 -5.632 8.251 4.651 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.663 10.151 5.344 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.568 9.694 6.774 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.141 7.999 6.901 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.011 8.683 8.062 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.575 10.342 8.033 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.086 7.148 8.773 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.743 7.634 10.339 1.00 0.00 H new ATOM 412 N HIS A 31 -2.706 7.030 5.241 1.00 0.00 N ATOM 413 CA HIS A 31 -1.546 6.149 5.301 1.00 0.00 C ATOM 414 C HIS A 31 -0.469 6.601 4.319 1.00 0.00 C ATOM 415 O HIS A 31 0.696 6.747 4.686 1.00 0.00 O ATOM 416 CB HIS A 31 -1.957 4.708 4.996 1.00 0.00 C ATOM 417 CG HIS A 31 -0.856 3.884 4.402 1.00 0.00 C ATOM 418 ND1 HIS A 31 -0.042 3.061 5.152 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.438 3.757 3.121 1.00 0.00 C ATOM 420 CE1 HIS A 31 0.830 2.466 4.358 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.611 2.871 3.120 1.00 0.00 N ATOM 0 H HIS A 31 -3.551 6.590 4.877 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.137 6.197 6.310 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.299 4.234 5.916 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.803 4.718 4.309 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.104 2.932 6.162 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.853 4.259 2.259 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.593 1.767 4.668 1.00 0.00 H new ATOM 429 N GLN A 32 -0.868 6.820 3.070 1.00 0.00 N ATOM 430 CA GLN A 32 0.064 7.255 2.036 1.00 0.00 C ATOM 431 C GLN A 32 0.981 8.355 2.557 1.00 0.00 C ATOM 432 O GLN A 32 2.085 8.550 2.048 1.00 0.00 O ATOM 433 CB GLN A 32 -0.701 7.751 0.807 1.00 0.00 C ATOM 434 CG GLN A 32 -1.281 6.632 -0.042 1.00 0.00 C ATOM 435 CD GLN A 32 -2.326 7.125 -1.022 1.00 0.00 C ATOM 436 OE1 GLN A 32 -2.898 8.201 -0.849 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.582 6.338 -2.061 1.00 0.00 N ATOM 0 H GLN A 32 -1.829 6.703 2.750 1.00 0.00 H new ATOM 0 HA GLN A 32 0.678 6.400 1.753 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.510 8.405 1.133 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.032 8.353 0.192 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.476 6.143 -0.591 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.726 5.880 0.610 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.084 5.454 -2.166 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.276 6.618 -2.754 1.00 0.00 H new ATOM 446 N ARG A 33 0.517 9.073 3.575 1.00 0.00 N ATOM 447 CA ARG A 33 1.296 10.156 4.165 1.00 0.00 C ATOM 448 C ARG A 33 2.655 9.651 4.640 1.00 0.00 C ATOM 449 O ARG A 33 3.676 10.314 4.450 1.00 0.00 O ATOM 450 CB ARG A 33 0.535 10.782 5.335 1.00 0.00 C ATOM 451 CG ARG A 33 -0.717 11.534 4.914 1.00 0.00 C ATOM 452 CD ARG A 33 -1.171 12.506 5.991 1.00 0.00 C ATOM 453 NE ARG A 33 -0.325 13.696 6.048 1.00 0.00 N ATOM 454 CZ ARG A 33 -0.332 14.555 7.061 1.00 0.00 C ATOM 455 NH1 ARG A 33 -1.137 14.358 8.096 1.00 0.00 N ATOM 456 NH2 ARG A 33 0.467 15.614 7.039 1.00 0.00 N ATOM 0 H ARG A 33 -0.394 8.924 4.008 1.00 0.00 H new ATOM 0 HA ARG A 33 1.457 10.914 3.398 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.258 9.997 6.039 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.198 11.466 5.865 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.522 12.078 3.990 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.516 10.823 4.703 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.202 12.803 5.799 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.158 12.006 6.959 1.00 0.00 H new ATOM 0 HE ARG A 33 0.306 13.877 5.267 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.753 13.545 8.116 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.140 15.019 8.873 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.087 15.769 6.244 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.461 16.273 7.817 1.00 0.00 H new ATOM 470 N ILE A 34 2.661 8.475 5.259 1.00 0.00 N ATOM 471 CA ILE A 34 3.894 7.882 5.761 1.00 0.00 C ATOM 472 C ILE A 34 5.002 7.951 4.716 1.00 0.00 C ATOM 473 O ILE A 34 6.184 8.032 5.052 1.00 0.00 O ATOM 474 CB ILE A 34 3.685 6.414 6.176 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.551 5.526 4.937 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.455 6.284 7.063 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.423 4.053 5.260 1.00 0.00 C ATOM 0 H ILE A 34 1.825 7.914 5.425 1.00 0.00 H new ATOM 0 HA ILE A 34 4.188 8.460 6.637 1.00 0.00 H new ATOM 0 HB ILE A 34 4.555 6.085 6.744 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.678 5.842 4.366 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.421 5.675 4.297 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.321 5.241 7.348 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.587 6.891 7.959 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.576 6.627 6.518 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.332 3.484 4.335 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.307 3.722 5.804 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.537 3.891 5.874 1.00 0.00 H new ATOM 489 N HIS A 35 4.612 7.918 3.445 1.00 0.00 N ATOM 490 CA HIS A 35 5.572 7.979 2.349 1.00 0.00 C ATOM 491 C HIS A 35 5.706 9.405 1.823 1.00 0.00 C ATOM 492 O HIS A 35 6.775 9.813 1.366 1.00 0.00 O ATOM 493 CB HIS A 35 5.147 7.043 1.218 1.00 0.00 C ATOM 494 CG HIS A 35 4.619 5.726 1.697 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.415 4.763 2.280 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.366 5.215 1.678 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.675 3.716 2.598 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.427 3.965 2.243 1.00 0.00 N ATOM 0 H HIS A 35 3.638 7.849 3.149 1.00 0.00 H new ATOM 0 HA HIS A 35 6.542 7.659 2.730 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.382 7.535 0.618 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.000 6.867 0.563 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.419 4.846 2.441 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.482 5.700 1.290 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.030 2.811 3.068 1.00 0.00 H new ATOM 506 N THR A 36 4.614 10.160 1.888 1.00 0.00 N ATOM 507 CA THR A 36 4.608 11.539 1.416 1.00 0.00 C ATOM 508 C THR A 36 5.711 12.353 2.083 1.00 0.00 C ATOM 509 O THR A 36 5.579 12.770 3.233 1.00 0.00 O ATOM 510 CB THR A 36 3.252 12.218 1.683 1.00 0.00 C ATOM 511 OG1 THR A 36 2.194 11.442 1.110 1.00 0.00 O ATOM 512 CG2 THR A 36 3.228 13.624 1.101 1.00 0.00 C ATOM 0 H THR A 36 3.721 9.839 2.263 1.00 0.00 H new ATOM 0 HA THR A 36 4.784 11.506 0.341 1.00 0.00 H new ATOM 0 HB THR A 36 3.110 12.285 2.762 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.221 10.532 1.474 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.261 14.084 1.302 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.016 14.221 1.560 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.390 13.575 0.024 1.00 0.00 H new ATOM 520 N GLY A 37 6.800 12.575 1.354 1.00 0.00 N ATOM 521 CA GLY A 37 7.911 13.339 1.892 1.00 0.00 C ATOM 522 C GLY A 37 8.919 12.467 2.613 1.00 0.00 C ATOM 523 O GLY A 37 8.634 11.933 3.684 1.00 0.00 O ATOM 0 H GLY A 37 6.933 12.239 0.400 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.409 13.870 1.081 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.530 14.093 2.580 1.00 0.00 H new ATOM 527 N GLU A 38 10.102 12.320 2.023 1.00 0.00 N ATOM 528 CA GLU A 38 11.154 11.504 2.616 1.00 0.00 C ATOM 529 C GLU A 38 12.354 12.363 3.006 1.00 0.00 C ATOM 530 O GLU A 38 12.624 13.391 2.386 1.00 0.00 O ATOM 531 CB GLU A 38 11.592 10.409 1.641 1.00 0.00 C ATOM 532 CG GLU A 38 12.047 10.942 0.292 1.00 0.00 C ATOM 533 CD GLU A 38 12.728 9.883 -0.553 1.00 0.00 C ATOM 534 OE1 GLU A 38 12.276 8.719 -0.524 1.00 0.00 O ATOM 535 OE2 GLU A 38 13.712 10.220 -1.245 1.00 0.00 O ATOM 0 H GLU A 38 10.355 12.755 1.136 1.00 0.00 H new ATOM 0 HA GLU A 38 10.753 11.039 3.517 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.405 9.838 2.090 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.764 9.717 1.488 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.186 11.335 -0.249 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.733 11.775 0.447 1.00 0.00 H new ATOM 542 N LYS A 39 13.071 11.933 4.039 1.00 0.00 N ATOM 543 CA LYS A 39 14.243 12.660 4.513 1.00 0.00 C ATOM 544 C LYS A 39 15.471 11.755 4.537 1.00 0.00 C ATOM 545 O LYS A 39 15.852 11.213 5.575 1.00 0.00 O ATOM 546 CB LYS A 39 13.986 13.227 5.911 1.00 0.00 C ATOM 547 CG LYS A 39 12.867 14.253 5.954 1.00 0.00 C ATOM 548 CD LYS A 39 12.375 14.482 7.374 1.00 0.00 C ATOM 549 CE LYS A 39 11.359 15.612 7.436 1.00 0.00 C ATOM 550 NZ LYS A 39 10.002 15.161 7.018 1.00 0.00 N ATOM 0 H LYS A 39 12.861 11.084 4.564 1.00 0.00 H new ATOM 0 HA LYS A 39 14.433 13.483 3.824 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.743 12.408 6.587 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.903 13.685 6.282 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.219 15.195 5.534 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.039 13.916 5.331 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.926 13.566 7.757 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.221 14.716 8.020 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.314 16.005 8.452 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.685 16.429 6.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.338 15.960 7.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.039 14.809 6.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.680 14.399 7.648 1.00 0.00 H new ATOM 564 N PRO A 40 16.108 11.589 3.369 1.00 0.00 N ATOM 565 CA PRO A 40 17.304 10.752 3.231 1.00 0.00 C ATOM 566 C PRO A 40 18.520 11.362 3.919 1.00 0.00 C ATOM 567 O PRO A 40 18.457 12.476 4.440 1.00 0.00 O ATOM 568 CB PRO A 40 17.521 10.690 1.717 1.00 0.00 C ATOM 569 CG PRO A 40 16.882 11.929 1.192 1.00 0.00 C ATOM 570 CD PRO A 40 15.710 12.204 2.092 1.00 0.00 C ATOM 0 HA PRO A 40 17.174 9.775 3.697 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.582 10.657 1.470 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.066 9.797 1.288 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.584 12.763 1.199 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.558 11.794 0.160 1.00 0.00 H new ATOM 0 HD2 PRO A 40 15.529 13.273 2.200 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.792 11.763 1.703 1.00 0.00 H new ATOM 578 N SER A 41 19.627 10.626 3.917 1.00 0.00 N ATOM 579 CA SER A 41 20.857 11.093 4.544 1.00 0.00 C ATOM 580 C SER A 41 21.639 12.000 3.598 1.00 0.00 C ATOM 581 O SER A 41 21.329 12.091 2.411 1.00 0.00 O ATOM 582 CB SER A 41 21.725 9.905 4.962 1.00 0.00 C ATOM 583 OG SER A 41 21.214 9.285 6.129 1.00 0.00 O ATOM 0 H SER A 41 19.697 9.703 3.488 1.00 0.00 H new ATOM 0 HA SER A 41 20.588 11.667 5.431 1.00 0.00 H new ATOM 0 HB2 SER A 41 21.768 9.179 4.150 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.746 10.242 5.143 1.00 0.00 H new ATOM 0 HG SER A 41 21.786 8.528 6.374 1.00 0.00 H new ATOM 589 N GLY A 42 22.654 12.670 4.134 1.00 0.00 N ATOM 590 CA GLY A 42 23.465 13.561 3.325 1.00 0.00 C ATOM 591 C GLY A 42 24.213 12.830 2.228 1.00 0.00 C ATOM 592 O GLY A 42 24.931 11.861 2.476 1.00 0.00 O ATOM 0 H GLY A 42 22.929 12.612 5.114 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.827 14.324 2.879 1.00 0.00 H new ATOM 0 HA3 GLY A 42 24.180 14.078 3.965 1.00 0.00 H new ATOM 596 N PRO A 43 24.046 13.295 0.981 1.00 0.00 N ATOM 597 CA PRO A 43 24.702 12.692 -0.183 1.00 0.00 C ATOM 598 C PRO A 43 26.208 12.933 -0.190 1.00 0.00 C ATOM 599 O PRO A 43 26.952 12.250 -0.894 1.00 0.00 O ATOM 600 CB PRO A 43 24.042 13.400 -1.369 1.00 0.00 C ATOM 601 CG PRO A 43 23.582 14.707 -0.821 1.00 0.00 C ATOM 602 CD PRO A 43 23.205 14.445 0.611 1.00 0.00 C ATOM 0 HA PRO A 43 24.588 11.608 -0.198 1.00 0.00 H new ATOM 0 HB2 PRO A 43 24.747 13.540 -2.189 1.00 0.00 H new ATOM 0 HB3 PRO A 43 23.207 12.820 -1.762 1.00 0.00 H new ATOM 0 HG2 PRO A 43 24.370 15.457 -0.886 1.00 0.00 H new ATOM 0 HG3 PRO A 43 22.731 15.089 -1.385 1.00 0.00 H new ATOM 0 HD2 PRO A 43 23.406 15.310 1.244 1.00 0.00 H new ATOM 0 HD3 PRO A 43 22.144 14.216 0.712 1.00 0.00 H new ATOM 610 N SER A 44 26.650 13.907 0.599 1.00 0.00 N ATOM 611 CA SER A 44 28.067 14.239 0.682 1.00 0.00 C ATOM 612 C SER A 44 28.611 14.642 -0.685 1.00 0.00 C ATOM 613 O SER A 44 29.702 14.230 -1.078 1.00 0.00 O ATOM 614 CB SER A 44 28.861 13.051 1.229 1.00 0.00 C ATOM 615 OG SER A 44 28.378 12.659 2.503 1.00 0.00 O ATOM 0 H SER A 44 26.047 14.480 1.190 1.00 0.00 H new ATOM 0 HA SER A 44 28.177 15.084 1.362 1.00 0.00 H new ATOM 0 HB2 SER A 44 28.791 12.213 0.536 1.00 0.00 H new ATOM 0 HB3 SER A 44 29.916 13.317 1.302 1.00 0.00 H new ATOM 0 HG SER A 44 28.900 11.897 2.831 1.00 0.00 H new ATOM 621 N SER A 45 27.841 15.451 -1.407 1.00 0.00 N ATOM 622 CA SER A 45 28.243 15.908 -2.732 1.00 0.00 C ATOM 623 C SER A 45 29.477 16.800 -2.648 1.00 0.00 C ATOM 624 O SER A 45 30.398 16.682 -3.455 1.00 0.00 O ATOM 625 CB SER A 45 27.095 16.666 -3.403 1.00 0.00 C ATOM 626 OG SER A 45 26.022 15.795 -3.714 1.00 0.00 O ATOM 0 H SER A 45 26.936 15.803 -1.096 1.00 0.00 H new ATOM 0 HA SER A 45 28.490 15.032 -3.332 1.00 0.00 H new ATOM 0 HB2 SER A 45 26.744 17.459 -2.743 1.00 0.00 H new ATOM 0 HB3 SER A 45 27.455 17.145 -4.314 1.00 0.00 H new ATOM 0 HG SER A 45 25.301 16.304 -4.140 1.00 0.00 H new ATOM 632 N GLY A 46 29.487 17.695 -1.665 1.00 0.00 N ATOM 633 CA GLY A 46 30.612 18.596 -1.493 1.00 0.00 C ATOM 634 C GLY A 46 30.387 19.938 -2.159 1.00 0.00 C ATOM 635 O GLY A 46 31.360 20.597 -2.523 1.00 0.00 O ATOM 0 H GLY A 46 28.736 17.812 -0.985 1.00 0.00 H new ATOM 0 HA2 GLY A 46 30.792 18.748 -0.429 1.00 0.00 H new ATOM 0 HA3 GLY A 46 31.509 18.135 -1.906 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 2.117 2.559 1.739 1.00 0.00 ZN