USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 315 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -121:sc= 0.102 (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 -52:sc= 0.927 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+ -177:sc= 0 (180deg=-0.00975) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.131 X(o=-0.13,f=-0.13) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 133:sc= -0.609 (180deg=-1.59!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.435 X(o=-0.44,f=-0.66) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 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=-0.00421 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.763 13.338 -31.926 1.00 0.00 N ATOM 2 CA GLY A 1 8.297 13.344 -30.577 1.00 0.00 C ATOM 3 C GLY A 1 7.222 13.141 -29.527 1.00 0.00 C ATOM 4 O GLY A 1 6.048 12.975 -29.856 1.00 0.00 O ATOM 0 H1 GLY A 1 8.215 12.579 -32.475 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.736 13.176 -31.892 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.954 14.254 -32.379 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.046 12.558 -30.483 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.805 14.291 -30.395 1.00 0.00 H new ATOM 8 N SER A 2 7.625 13.151 -28.261 1.00 0.00 N ATOM 9 CA SER A 2 6.688 12.961 -27.159 1.00 0.00 C ATOM 10 C SER A 2 7.037 13.871 -25.986 1.00 0.00 C ATOM 11 O SER A 2 8.170 13.877 -25.506 1.00 0.00 O ATOM 12 CB SER A 2 6.692 11.500 -26.705 1.00 0.00 C ATOM 13 OG SER A 2 5.488 11.172 -26.033 1.00 0.00 O ATOM 0 H SER A 2 8.594 13.289 -27.972 1.00 0.00 H new ATOM 0 HA SER A 2 5.691 13.221 -27.513 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.819 10.848 -27.569 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.541 11.323 -26.044 1.00 0.00 H new ATOM 0 HG SER A 2 5.514 10.233 -25.754 1.00 0.00 H new ATOM 19 N SER A 3 6.054 14.640 -25.529 1.00 0.00 N ATOM 20 CA SER A 3 6.257 15.558 -24.414 1.00 0.00 C ATOM 21 C SER A 3 6.463 14.792 -23.111 1.00 0.00 C ATOM 22 O SER A 3 6.080 13.629 -22.993 1.00 0.00 O ATOM 23 CB SER A 3 5.061 16.503 -24.280 1.00 0.00 C ATOM 24 OG SER A 3 3.880 15.788 -23.958 1.00 0.00 O ATOM 0 H SER A 3 5.109 14.646 -25.913 1.00 0.00 H new ATOM 0 HA SER A 3 7.153 16.144 -24.616 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.264 17.244 -23.507 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.917 17.048 -25.213 1.00 0.00 H new ATOM 0 HG SER A 3 3.131 16.414 -23.876 1.00 0.00 H new ATOM 30 N GLY A 4 7.072 15.455 -22.132 1.00 0.00 N ATOM 31 CA GLY A 4 7.320 14.823 -20.850 1.00 0.00 C ATOM 32 C GLY A 4 8.254 15.634 -19.974 1.00 0.00 C ATOM 33 O GLY A 4 8.793 16.653 -20.406 1.00 0.00 O ATOM 0 H GLY A 4 7.398 16.419 -22.205 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.373 14.679 -20.330 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.747 13.834 -21.013 1.00 0.00 H new ATOM 37 N SER A 5 8.447 15.182 -18.739 1.00 0.00 N ATOM 38 CA SER A 5 9.318 15.876 -17.798 1.00 0.00 C ATOM 39 C SER A 5 9.084 17.383 -17.850 1.00 0.00 C ATOM 40 O SER A 5 10.029 18.171 -17.813 1.00 0.00 O ATOM 41 CB SER A 5 10.785 15.566 -18.104 1.00 0.00 C ATOM 42 OG SER A 5 11.646 16.213 -17.184 1.00 0.00 O ATOM 0 H SER A 5 8.012 14.338 -18.367 1.00 0.00 H new ATOM 0 HA SER A 5 9.081 15.523 -16.794 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.948 14.489 -18.064 1.00 0.00 H new ATOM 0 HB3 SER A 5 11.024 15.887 -19.118 1.00 0.00 H new ATOM 0 HG SER A 5 11.423 17.166 -17.143 1.00 0.00 H new ATOM 48 N SER A 6 7.817 17.775 -17.937 1.00 0.00 N ATOM 49 CA SER A 6 7.457 19.187 -17.999 1.00 0.00 C ATOM 50 C SER A 6 6.783 19.633 -16.704 1.00 0.00 C ATOM 51 O SER A 6 5.558 19.617 -16.591 1.00 0.00 O ATOM 52 CB SER A 6 6.528 19.447 -19.186 1.00 0.00 C ATOM 53 OG SER A 6 6.185 20.819 -19.275 1.00 0.00 O ATOM 0 H SER A 6 7.023 17.135 -17.966 1.00 0.00 H new ATOM 0 HA SER A 6 8.372 19.764 -18.130 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.014 19.130 -20.109 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.623 18.849 -19.081 1.00 0.00 H new ATOM 0 HG SER A 6 5.592 20.959 -20.043 1.00 0.00 H new ATOM 59 N GLY A 7 7.595 20.030 -15.729 1.00 0.00 N ATOM 60 CA GLY A 7 7.061 20.475 -14.455 1.00 0.00 C ATOM 61 C GLY A 7 6.807 19.325 -13.500 1.00 0.00 C ATOM 62 O GLY A 7 6.271 18.288 -13.892 1.00 0.00 O ATOM 0 H GLY A 7 8.612 20.051 -15.799 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.758 21.176 -13.997 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.130 21.016 -14.624 1.00 0.00 H new ATOM 66 N THR A 8 7.194 19.507 -12.241 1.00 0.00 N ATOM 67 CA THR A 8 7.009 18.477 -11.228 1.00 0.00 C ATOM 68 C THR A 8 5.550 18.388 -10.795 1.00 0.00 C ATOM 69 O THR A 8 4.767 19.310 -11.021 1.00 0.00 O ATOM 70 CB THR A 8 7.885 18.742 -9.989 1.00 0.00 C ATOM 71 OG1 THR A 8 7.502 19.978 -9.374 1.00 0.00 O ATOM 72 CG2 THR A 8 9.357 18.793 -10.368 1.00 0.00 C ATOM 0 H THR A 8 7.638 20.359 -11.899 1.00 0.00 H new ATOM 0 HA THR A 8 7.310 17.532 -11.680 1.00 0.00 H new ATOM 0 HB THR A 8 7.736 17.924 -9.284 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.062 20.139 -8.586 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.956 18.981 -9.477 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.652 17.841 -10.809 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.519 19.593 -11.090 1.00 0.00 H new ATOM 80 N GLY A 9 5.190 17.271 -10.169 1.00 0.00 N ATOM 81 CA GLY A 9 3.825 17.083 -9.714 1.00 0.00 C ATOM 82 C GLY A 9 3.516 15.634 -9.391 1.00 0.00 C ATOM 83 O GLY A 9 3.429 14.795 -10.288 1.00 0.00 O ATOM 0 H GLY A 9 5.819 16.494 -9.969 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.653 17.694 -8.828 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.137 17.435 -10.483 1.00 0.00 H new ATOM 87 N VAL A 10 3.351 15.338 -8.105 1.00 0.00 N ATOM 88 CA VAL A 10 3.050 13.981 -7.666 1.00 0.00 C ATOM 89 C VAL A 10 1.856 13.962 -6.718 1.00 0.00 C ATOM 90 O VAL A 10 1.934 14.459 -5.594 1.00 0.00 O ATOM 91 CB VAL A 10 4.260 13.338 -6.963 1.00 0.00 C ATOM 92 CG1 VAL A 10 5.446 13.252 -7.912 1.00 0.00 C ATOM 93 CG2 VAL A 10 4.625 14.119 -5.710 1.00 0.00 C ATOM 0 H VAL A 10 3.421 16.020 -7.350 1.00 0.00 H new ATOM 0 HA VAL A 10 2.810 13.405 -8.560 1.00 0.00 H new ATOM 0 HB VAL A 10 3.989 12.325 -6.666 1.00 0.00 H new ATOM 0 HG11 VAL A 10 6.291 12.795 -7.397 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.177 12.646 -8.777 1.00 0.00 H new ATOM 0 HG13 VAL A 10 5.721 14.254 -8.243 1.00 0.00 H new ATOM 0 HG21 VAL A 10 5.482 13.651 -5.226 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.877 15.144 -5.981 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.778 14.123 -5.024 1.00 0.00 H new ATOM 103 N LYS A 11 0.752 13.384 -7.178 1.00 0.00 N ATOM 104 CA LYS A 11 -0.460 13.297 -6.371 1.00 0.00 C ATOM 105 C LYS A 11 -0.176 12.619 -5.034 1.00 0.00 C ATOM 106 O LYS A 11 0.705 11.767 -4.918 1.00 0.00 O ATOM 107 CB LYS A 11 -1.545 12.527 -7.125 1.00 0.00 C ATOM 108 CG LYS A 11 -1.897 13.133 -8.473 1.00 0.00 C ATOM 109 CD LYS A 11 -3.266 12.678 -8.949 1.00 0.00 C ATOM 110 CE LYS A 11 -3.422 12.856 -10.451 1.00 0.00 C ATOM 111 NZ LYS A 11 -3.358 14.290 -10.849 1.00 0.00 N ATOM 0 H LYS A 11 0.671 12.968 -8.106 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.811 14.311 -6.177 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.213 11.500 -7.274 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.443 12.485 -6.509 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.879 14.220 -8.400 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.143 12.851 -9.208 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.413 11.630 -8.689 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.039 13.246 -8.432 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.638 12.301 -10.966 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.374 12.433 -10.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.519 14.374 -11.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.089 14.825 -10.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.421 14.674 -10.614 1.00 0.00 H new ATOM 125 N PRO A 12 -0.940 13.004 -4.001 1.00 0.00 N ATOM 126 CA PRO A 12 -0.790 12.444 -2.654 1.00 0.00 C ATOM 127 C PRO A 12 -1.245 10.990 -2.577 1.00 0.00 C ATOM 128 O PRO A 12 -0.766 10.223 -1.742 1.00 0.00 O ATOM 129 CB PRO A 12 -1.694 13.333 -1.798 1.00 0.00 C ATOM 130 CG PRO A 12 -2.712 13.865 -2.747 1.00 0.00 C ATOM 131 CD PRO A 12 -2.009 14.014 -4.067 1.00 0.00 C ATOM 0 HA PRO A 12 0.251 12.434 -2.330 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.161 12.764 -0.994 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.129 14.139 -1.331 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.560 13.185 -2.831 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.104 14.822 -2.403 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.683 13.831 -4.904 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.605 15.018 -4.196 1.00 0.00 H new ATOM 139 N TYR A 13 -2.172 10.618 -3.453 1.00 0.00 N ATOM 140 CA TYR A 13 -2.693 9.257 -3.482 1.00 0.00 C ATOM 141 C TYR A 13 -2.174 8.501 -4.701 1.00 0.00 C ATOM 142 O TYR A 13 -2.652 8.697 -5.818 1.00 0.00 O ATOM 143 CB TYR A 13 -4.223 9.274 -3.492 1.00 0.00 C ATOM 144 CG TYR A 13 -4.824 10.237 -2.493 1.00 0.00 C ATOM 145 CD1 TYR A 13 -4.865 9.929 -1.139 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.350 11.456 -2.904 1.00 0.00 C ATOM 147 CE1 TYR A 13 -5.415 10.805 -0.224 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.899 12.339 -1.995 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.930 12.009 -0.656 1.00 0.00 C ATOM 150 OH TYR A 13 -6.477 12.885 0.253 1.00 0.00 O ATOM 0 H TYR A 13 -2.578 11.240 -4.152 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.348 8.744 -2.584 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.569 9.538 -4.492 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.591 8.270 -3.282 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.460 8.988 -0.796 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.329 11.717 -3.952 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.442 10.548 0.825 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.302 13.283 -2.331 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.793 13.686 -0.214 1.00 0.00 H new ATOM 160 N GLY A 14 -1.191 7.634 -4.478 1.00 0.00 N ATOM 161 CA GLY A 14 -0.623 6.860 -5.566 1.00 0.00 C ATOM 162 C GLY A 14 -0.458 5.395 -5.212 1.00 0.00 C ATOM 163 O GLY A 14 -0.188 5.054 -4.060 1.00 0.00 O ATOM 0 H GLY A 14 -0.778 7.454 -3.563 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.263 6.948 -6.444 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.347 7.277 -5.836 1.00 0.00 H new ATOM 167 N CYS A 15 -0.622 4.526 -6.203 1.00 0.00 N ATOM 168 CA CYS A 15 -0.492 3.090 -5.991 1.00 0.00 C ATOM 169 C CYS A 15 0.953 2.640 -6.185 1.00 0.00 C ATOM 170 O CYS A 15 1.680 3.190 -7.011 1.00 0.00 O ATOM 171 CB CYS A 15 -1.408 2.327 -6.950 1.00 0.00 C ATOM 172 SG CYS A 15 -1.554 0.549 -6.583 1.00 0.00 S ATOM 0 H CYS A 15 -0.845 4.792 -7.162 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.788 2.871 -4.965 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.401 2.776 -6.921 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.033 2.448 -7.966 1.00 0.00 H new ATOM 177 N SER A 16 1.362 1.635 -5.417 1.00 0.00 N ATOM 178 CA SER A 16 2.721 1.112 -5.501 1.00 0.00 C ATOM 179 C SER A 16 2.798 -0.044 -6.493 1.00 0.00 C ATOM 180 O SER A 16 3.652 -0.059 -7.379 1.00 0.00 O ATOM 181 CB SER A 16 3.198 0.650 -4.123 1.00 0.00 C ATOM 182 OG SER A 16 4.610 0.716 -4.023 1.00 0.00 O ATOM 0 H SER A 16 0.772 1.167 -4.730 1.00 0.00 H new ATOM 0 HA SER A 16 3.371 1.913 -5.853 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.746 1.273 -3.351 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.865 -0.372 -3.943 1.00 0.00 H new ATOM 0 HG SER A 16 4.889 0.417 -3.132 1.00 0.00 H new ATOM 188 N GLN A 17 1.899 -1.011 -6.337 1.00 0.00 N ATOM 189 CA GLN A 17 1.866 -2.172 -7.218 1.00 0.00 C ATOM 190 C GLN A 17 1.985 -1.750 -8.679 1.00 0.00 C ATOM 191 O GLN A 17 2.647 -2.415 -9.476 1.00 0.00 O ATOM 192 CB GLN A 17 0.572 -2.961 -7.007 1.00 0.00 C ATOM 193 CG GLN A 17 0.519 -3.697 -5.678 1.00 0.00 C ATOM 194 CD GLN A 17 1.577 -4.776 -5.565 1.00 0.00 C ATOM 195 OE1 GLN A 17 1.568 -5.752 -6.316 1.00 0.00 O ATOM 196 NE2 GLN A 17 2.498 -4.607 -4.623 1.00 0.00 N ATOM 0 H GLN A 17 1.184 -1.013 -5.609 1.00 0.00 H new ATOM 0 HA GLN A 17 2.716 -2.808 -6.972 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.275 -2.277 -7.068 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.459 -3.682 -7.817 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.647 -2.982 -4.866 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.467 -4.146 -5.555 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.468 -3.783 -4.022 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.235 -5.301 -4.500 1.00 0.00 H new ATOM 205 N CYS A 18 1.340 -0.641 -9.024 1.00 0.00 N ATOM 206 CA CYS A 18 1.373 -0.130 -10.389 1.00 0.00 C ATOM 207 C CYS A 18 1.867 1.314 -10.418 1.00 0.00 C ATOM 208 O CYS A 18 2.237 1.875 -9.386 1.00 0.00 O ATOM 209 CB CYS A 18 -0.016 -0.218 -11.022 1.00 0.00 C ATOM 210 SG CYS A 18 -1.236 0.929 -10.303 1.00 0.00 S ATOM 0 H CYS A 18 0.788 -0.079 -8.377 1.00 0.00 H new ATOM 0 HA CYS A 18 2.066 -0.744 -10.964 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.070 -0.017 -12.090 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.387 -1.238 -10.918 1.00 0.00 H new ATOM 215 N ALA A 19 1.869 1.909 -11.606 1.00 0.00 N ATOM 216 CA ALA A 19 2.315 3.288 -11.769 1.00 0.00 C ATOM 217 C ALA A 19 1.134 4.221 -12.013 1.00 0.00 C ATOM 218 O ALA A 19 1.246 5.202 -12.748 1.00 0.00 O ATOM 219 CB ALA A 19 3.314 3.388 -12.912 1.00 0.00 C ATOM 0 H ALA A 19 1.567 1.458 -12.470 1.00 0.00 H new ATOM 0 HA ALA A 19 2.804 3.597 -10.845 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.638 4.423 -13.022 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.177 2.758 -12.697 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.843 3.055 -13.837 1.00 0.00 H new ATOM 225 N LYS A 20 0.002 3.910 -11.391 1.00 0.00 N ATOM 226 CA LYS A 20 -1.201 4.721 -11.539 1.00 0.00 C ATOM 227 C LYS A 20 -1.485 5.510 -10.265 1.00 0.00 C ATOM 228 O LYS A 20 -1.531 4.947 -9.170 1.00 0.00 O ATOM 229 CB LYS A 20 -2.400 3.833 -11.880 1.00 0.00 C ATOM 230 CG LYS A 20 -2.241 3.071 -13.184 1.00 0.00 C ATOM 231 CD LYS A 20 -3.556 2.457 -13.635 1.00 0.00 C ATOM 232 CE LYS A 20 -3.743 1.059 -13.066 1.00 0.00 C ATOM 233 NZ LYS A 20 -3.110 0.021 -13.925 1.00 0.00 N ATOM 0 H LYS A 20 -0.108 3.101 -10.779 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.036 5.427 -12.353 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.556 3.121 -11.070 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.295 4.452 -11.937 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.869 3.744 -13.957 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.496 2.286 -13.059 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.383 3.093 -13.319 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.584 2.415 -14.724 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.313 1.014 -12.065 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.808 0.847 -12.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.260 -0.918 -13.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.538 0.047 -14.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.090 0.208 -14.000 1.00 0.00 H new ATOM 247 N THR A 21 -1.677 6.817 -10.414 1.00 0.00 N ATOM 248 CA THR A 21 -1.958 7.683 -9.276 1.00 0.00 C ATOM 249 C THR A 21 -3.373 8.245 -9.349 1.00 0.00 C ATOM 250 O THR A 21 -4.069 8.075 -10.350 1.00 0.00 O ATOM 251 CB THR A 21 -0.957 8.852 -9.199 1.00 0.00 C ATOM 252 OG1 THR A 21 -0.871 9.507 -10.470 1.00 0.00 O ATOM 253 CG2 THR A 21 0.420 8.358 -8.784 1.00 0.00 C ATOM 0 H THR A 21 -1.643 7.299 -11.312 1.00 0.00 H new ATOM 0 HA THR A 21 -1.859 7.070 -8.380 1.00 0.00 H new ATOM 0 HB THR A 21 -1.313 9.559 -8.449 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.234 10.250 -10.413 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.110 9.201 -8.736 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.357 7.885 -7.804 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.782 7.634 -9.514 1.00 0.00 H new ATOM 261 N PHE A 22 -3.793 8.917 -8.282 1.00 0.00 N ATOM 262 CA PHE A 22 -5.127 9.504 -8.224 1.00 0.00 C ATOM 263 C PHE A 22 -5.127 10.771 -7.373 1.00 0.00 C ATOM 264 O PHE A 22 -4.249 10.967 -6.532 1.00 0.00 O ATOM 265 CB PHE A 22 -6.128 8.495 -7.658 1.00 0.00 C ATOM 266 CG PHE A 22 -5.985 7.118 -8.240 1.00 0.00 C ATOM 267 CD1 PHE A 22 -6.471 6.832 -9.505 1.00 0.00 C ATOM 268 CD2 PHE A 22 -5.365 6.109 -7.521 1.00 0.00 C ATOM 269 CE1 PHE A 22 -6.341 5.566 -10.044 1.00 0.00 C ATOM 270 CE2 PHE A 22 -5.231 4.841 -8.054 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.721 4.569 -9.317 1.00 0.00 C ATOM 0 H PHE A 22 -3.229 9.069 -7.446 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.424 9.769 -9.239 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.003 8.439 -6.577 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.140 8.856 -7.843 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.958 7.608 -10.077 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.982 6.316 -6.533 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.724 5.357 -11.032 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.744 4.064 -7.484 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.619 3.578 -9.735 1.00 0.00 H new ATOM 281 N SER A 23 -6.118 11.627 -7.598 1.00 0.00 N ATOM 282 CA SER A 23 -6.231 12.877 -6.855 1.00 0.00 C ATOM 283 C SER A 23 -7.113 12.699 -5.623 1.00 0.00 C ATOM 284 O SER A 23 -6.817 13.229 -4.551 1.00 0.00 O ATOM 285 CB SER A 23 -6.803 13.977 -7.751 1.00 0.00 C ATOM 286 OG SER A 23 -7.228 15.090 -6.984 1.00 0.00 O ATOM 0 H SER A 23 -6.854 11.478 -8.288 1.00 0.00 H new ATOM 0 HA SER A 23 -5.233 13.168 -6.527 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.048 14.294 -8.470 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.643 13.584 -8.324 1.00 0.00 H new ATOM 0 HG SER A 23 -7.588 15.780 -7.580 1.00 0.00 H new ATOM 292 N LEU A 24 -8.198 11.950 -5.784 1.00 0.00 N ATOM 293 CA LEU A 24 -9.125 11.700 -4.685 1.00 0.00 C ATOM 294 C LEU A 24 -8.809 10.376 -3.996 1.00 0.00 C ATOM 295 O LEU A 24 -8.616 9.353 -4.653 1.00 0.00 O ATOM 296 CB LEU A 24 -10.565 11.690 -5.199 1.00 0.00 C ATOM 297 CG LEU A 24 -10.982 12.889 -6.051 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.275 12.592 -6.795 1.00 0.00 C ATOM 299 CD2 LEU A 24 -11.136 14.131 -5.185 1.00 0.00 C ATOM 0 H LEU A 24 -8.458 11.505 -6.664 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.011 12.503 -3.957 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.714 10.784 -5.786 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.235 11.628 -4.342 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.199 13.078 -6.786 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.556 13.457 -7.396 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.131 11.730 -7.446 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.066 12.376 -6.077 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.433 14.975 -5.808 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.899 13.954 -4.427 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.187 14.356 -4.699 1.00 0.00 H new ATOM 311 N LYS A 25 -8.760 10.403 -2.669 1.00 0.00 N ATOM 312 CA LYS A 25 -8.472 9.205 -1.889 1.00 0.00 C ATOM 313 C LYS A 25 -9.469 8.096 -2.207 1.00 0.00 C ATOM 314 O LYS A 25 -9.086 6.947 -2.425 1.00 0.00 O ATOM 315 CB LYS A 25 -8.508 9.524 -0.393 1.00 0.00 C ATOM 316 CG LYS A 25 -9.846 10.065 0.082 1.00 0.00 C ATOM 317 CD LYS A 25 -9.704 10.843 1.379 1.00 0.00 C ATOM 318 CE LYS A 25 -9.694 9.917 2.586 1.00 0.00 C ATOM 319 NZ LYS A 25 -8.386 9.221 2.740 1.00 0.00 N ATOM 0 H LYS A 25 -8.916 11.242 -2.110 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.473 8.859 -2.156 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.271 8.620 0.168 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.730 10.253 -0.167 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.272 10.711 -0.686 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.543 9.239 0.226 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.782 11.424 1.357 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.526 11.553 1.471 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.908 10.492 3.487 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.489 9.178 2.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.074 9.283 3.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.491 8.222 2.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.678 9.672 2.125 1.00 0.00 H new ATOM 333 N SER A 26 -10.751 8.448 -2.233 1.00 0.00 N ATOM 334 CA SER A 26 -11.804 7.481 -2.522 1.00 0.00 C ATOM 335 C SER A 26 -11.422 6.602 -3.709 1.00 0.00 C ATOM 336 O SER A 26 -11.707 5.405 -3.724 1.00 0.00 O ATOM 337 CB SER A 26 -13.122 8.202 -2.809 1.00 0.00 C ATOM 338 OG SER A 26 -13.767 8.584 -1.606 1.00 0.00 O ATOM 0 H SER A 26 -11.085 9.396 -2.057 1.00 0.00 H new ATOM 0 HA SER A 26 -11.930 6.844 -1.646 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.932 9.085 -3.419 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.778 7.551 -3.386 1.00 0.00 H new ATOM 0 HG SER A 26 -14.606 9.044 -1.817 1.00 0.00 H new ATOM 344 N GLN A 27 -10.777 7.206 -4.702 1.00 0.00 N ATOM 345 CA GLN A 27 -10.358 6.479 -5.894 1.00 0.00 C ATOM 346 C GLN A 27 -9.286 5.448 -5.554 1.00 0.00 C ATOM 347 O GLN A 27 -9.338 4.308 -6.016 1.00 0.00 O ATOM 348 CB GLN A 27 -9.830 7.451 -6.950 1.00 0.00 C ATOM 349 CG GLN A 27 -10.907 8.337 -7.554 1.00 0.00 C ATOM 350 CD GLN A 27 -12.194 7.586 -7.830 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.187 6.530 -8.464 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.310 8.127 -7.354 1.00 0.00 N ATOM 0 H GLN A 27 -10.533 8.196 -4.704 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.226 5.955 -6.294 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.063 8.081 -6.500 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.349 6.883 -7.747 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.113 9.166 -6.876 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.537 8.770 -8.483 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.270 9.004 -6.834 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.207 7.666 -7.509 1.00 0.00 H new ATOM 361 N LEU A 28 -8.316 5.856 -4.743 1.00 0.00 N ATOM 362 CA LEU A 28 -7.231 4.967 -4.341 1.00 0.00 C ATOM 363 C LEU A 28 -7.741 3.874 -3.407 1.00 0.00 C ATOM 364 O LEU A 28 -7.585 2.685 -3.685 1.00 0.00 O ATOM 365 CB LEU A 28 -6.121 5.765 -3.654 1.00 0.00 C ATOM 366 CG LEU A 28 -4.900 4.962 -3.201 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.940 4.751 -4.361 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.199 5.664 -2.047 1.00 0.00 C ATOM 0 H LEU A 28 -8.258 6.796 -4.351 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.829 4.494 -5.237 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.785 6.545 -4.337 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.546 6.265 -2.784 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.239 3.986 -2.855 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.078 4.178 -4.020 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.446 4.206 -5.158 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.607 5.718 -4.738 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.333 5.079 -1.737 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.873 6.654 -2.367 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.888 5.763 -1.209 1.00 0.00 H new ATOM 380 N ILE A 29 -8.351 4.286 -2.300 1.00 0.00 N ATOM 381 CA ILE A 29 -8.886 3.341 -1.328 1.00 0.00 C ATOM 382 C ILE A 29 -9.569 2.167 -2.020 1.00 0.00 C ATOM 383 O ILE A 29 -9.448 1.021 -1.586 1.00 0.00 O ATOM 384 CB ILE A 29 -9.893 4.020 -0.380 1.00 0.00 C ATOM 385 CG1 ILE A 29 -9.193 5.088 0.463 1.00 0.00 C ATOM 386 CG2 ILE A 29 -10.558 2.984 0.515 1.00 0.00 C ATOM 387 CD1 ILE A 29 -10.122 6.176 0.953 1.00 0.00 C ATOM 0 H ILE A 29 -8.487 5.267 -2.055 1.00 0.00 H new ATOM 0 HA ILE A 29 -8.041 2.974 -0.746 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.664 4.504 -0.979 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.722 4.610 1.322 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.396 5.540 -0.127 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.267 3.478 1.179 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.085 2.256 -0.101 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.799 2.475 1.109 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.558 6.898 1.543 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.574 6.680 0.099 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.905 5.735 1.570 1.00 0.00 H new ATOM 399 N VAL A 30 -10.285 2.459 -3.101 1.00 0.00 N ATOM 400 CA VAL A 30 -10.985 1.427 -3.856 1.00 0.00 C ATOM 401 C VAL A 30 -10.037 0.702 -4.805 1.00 0.00 C ATOM 402 O VAL A 30 -10.061 -0.525 -4.906 1.00 0.00 O ATOM 403 CB VAL A 30 -12.153 2.019 -4.667 1.00 0.00 C ATOM 404 CG1 VAL A 30 -12.852 0.932 -5.468 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.133 2.730 -3.747 1.00 0.00 C ATOM 0 H VAL A 30 -10.395 3.402 -3.474 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.381 0.717 -3.130 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.752 2.751 -5.368 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.674 1.369 -6.034 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.142 0.473 -6.155 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.242 0.174 -4.789 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.952 3.142 -4.337 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.530 2.021 -3.021 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.621 3.537 -3.224 1.00 0.00 H new ATOM 415 N HIS A 31 -9.203 1.469 -5.499 1.00 0.00 N ATOM 416 CA HIS A 31 -8.244 0.899 -6.440 1.00 0.00 C ATOM 417 C HIS A 31 -7.386 -0.166 -5.764 1.00 0.00 C ATOM 418 O HIS A 31 -7.256 -1.281 -6.266 1.00 0.00 O ATOM 419 CB HIS A 31 -7.353 1.998 -7.019 1.00 0.00 C ATOM 420 CG HIS A 31 -6.232 1.475 -7.865 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.341 1.285 -9.226 1.00 0.00 N ATOM 422 CD2 HIS A 31 -4.973 1.104 -7.534 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.199 0.818 -9.696 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.351 0.699 -8.690 1.00 0.00 N ATOM 0 H HIS A 31 -9.171 2.486 -5.428 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.802 0.429 -7.250 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.965 2.673 -7.617 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.937 2.586 -6.201 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.174 1.475 -9.783 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.539 1.123 -6.545 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.993 0.575 -10.728 1.00 0.00 H new ATOM 432 N GLN A 32 -6.803 0.188 -4.623 1.00 0.00 N ATOM 433 CA GLN A 32 -5.956 -0.738 -3.880 1.00 0.00 C ATOM 434 C GLN A 32 -6.583 -2.127 -3.828 1.00 0.00 C ATOM 435 O GLN A 32 -5.882 -3.130 -3.692 1.00 0.00 O ATOM 436 CB GLN A 32 -5.720 -0.219 -2.460 1.00 0.00 C ATOM 437 CG GLN A 32 -4.538 0.730 -2.348 1.00 0.00 C ATOM 438 CD GLN A 32 -3.976 0.798 -0.941 1.00 0.00 C ATOM 439 OE1 GLN A 32 -4.716 0.978 0.027 1.00 0.00 O ATOM 440 NE2 GLN A 32 -2.662 0.655 -0.820 1.00 0.00 N ATOM 0 H GLN A 32 -6.901 1.108 -4.193 1.00 0.00 H new ATOM 0 HA GLN A 32 -4.999 -0.810 -4.397 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.619 0.291 -2.114 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.559 -1.067 -1.794 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.753 0.410 -3.034 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.847 1.728 -2.661 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.087 0.508 -1.649 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.228 0.692 0.102 1.00 0.00 H new ATOM 449 N ARG A 33 -7.906 -2.179 -3.937 1.00 0.00 N ATOM 450 CA ARG A 33 -8.627 -3.445 -3.901 1.00 0.00 C ATOM 451 C ARG A 33 -8.705 -4.066 -5.293 1.00 0.00 C ATOM 452 O ARG A 33 -9.741 -4.600 -5.688 1.00 0.00 O ATOM 453 CB ARG A 33 -10.037 -3.238 -3.344 1.00 0.00 C ATOM 454 CG ARG A 33 -10.057 -2.705 -1.921 1.00 0.00 C ATOM 455 CD ARG A 33 -11.428 -2.865 -1.285 1.00 0.00 C ATOM 456 NE ARG A 33 -11.698 -4.249 -0.906 1.00 0.00 N ATOM 457 CZ ARG A 33 -12.659 -4.606 -0.061 1.00 0.00 C ATOM 458 NH1 ARG A 33 -13.437 -3.686 0.490 1.00 0.00 N ATOM 459 NH2 ARG A 33 -12.842 -5.887 0.234 1.00 0.00 N ATOM 0 H ARG A 33 -8.501 -1.358 -4.051 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.082 -4.126 -3.248 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.576 -2.545 -3.990 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.574 -4.186 -3.376 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.314 -3.233 -1.323 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.776 -1.652 -1.922 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.495 -2.228 -0.403 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.193 -2.524 -1.983 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.117 -4.982 -1.312 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -13.299 -2.701 0.266 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -14.174 -3.963 1.138 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.245 -6.598 -0.188 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.580 -6.161 0.883 1.00 0.00 H new ATOM 473 N SER A 34 -7.603 -3.991 -6.031 1.00 0.00 N ATOM 474 CA SER A 34 -7.547 -4.541 -7.381 1.00 0.00 C ATOM 475 C SER A 34 -6.346 -5.469 -7.540 1.00 0.00 C ATOM 476 O SER A 34 -6.383 -6.423 -8.317 1.00 0.00 O ATOM 477 CB SER A 34 -7.475 -3.414 -8.412 1.00 0.00 C ATOM 478 OG SER A 34 -8.748 -2.824 -8.612 1.00 0.00 O ATOM 0 H SER A 34 -6.736 -3.555 -5.717 1.00 0.00 H new ATOM 0 HA SER A 34 -8.456 -5.119 -7.549 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.768 -2.655 -8.077 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.099 -3.805 -9.357 1.00 0.00 H new ATOM 0 HG SER A 34 -8.675 -2.105 -9.274 1.00 0.00 H new ATOM 484 N HIS A 35 -5.282 -5.181 -6.798 1.00 0.00 N ATOM 485 CA HIS A 35 -4.069 -5.989 -6.856 1.00 0.00 C ATOM 486 C HIS A 35 -4.131 -7.136 -5.852 1.00 0.00 C ATOM 487 O HIS A 35 -3.126 -7.492 -5.236 1.00 0.00 O ATOM 488 CB HIS A 35 -2.839 -5.122 -6.581 1.00 0.00 C ATOM 489 CG HIS A 35 -2.640 -4.030 -7.587 1.00 0.00 C ATOM 490 ND1 HIS A 35 -2.098 -4.248 -8.836 1.00 0.00 N ATOM 491 CD2 HIS A 35 -2.914 -2.706 -7.522 1.00 0.00 C ATOM 492 CE1 HIS A 35 -2.046 -3.104 -9.496 1.00 0.00 C ATOM 493 NE2 HIS A 35 -2.536 -2.153 -8.721 1.00 0.00 N ATOM 0 H HIS A 35 -5.235 -4.395 -6.150 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.991 -6.410 -7.858 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.931 -4.679 -5.589 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.953 -5.757 -6.566 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.786 -5.151 -9.194 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.349 -2.182 -6.684 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.667 -2.970 -10.498 1.00 0.00 H new ATOM 501 N THR A 36 -5.319 -7.711 -5.690 1.00 0.00 N ATOM 502 CA THR A 36 -5.514 -8.815 -4.760 1.00 0.00 C ATOM 503 C THR A 36 -6.829 -9.537 -5.031 1.00 0.00 C ATOM 504 O THR A 36 -7.823 -8.916 -5.406 1.00 0.00 O ATOM 505 CB THR A 36 -5.500 -8.329 -3.299 1.00 0.00 C ATOM 506 OG1 THR A 36 -5.485 -9.450 -2.409 1.00 0.00 O ATOM 507 CG2 THR A 36 -6.712 -7.458 -3.007 1.00 0.00 C ATOM 0 H THR A 36 -6.161 -7.429 -6.192 1.00 0.00 H new ATOM 0 HA THR A 36 -4.685 -9.506 -4.913 1.00 0.00 H new ATOM 0 HB THR A 36 -4.600 -7.734 -3.146 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.474 -9.132 -1.482 1.00 0.00 H new ATOM 0 HG21 THR A 36 -6.680 -7.127 -1.969 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.703 -6.590 -3.666 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.622 -8.033 -3.177 1.00 0.00 H new ATOM 515 N GLY A 37 -6.829 -10.852 -4.836 1.00 0.00 N ATOM 516 CA GLY A 37 -8.029 -11.636 -5.064 1.00 0.00 C ATOM 517 C GLY A 37 -7.931 -12.498 -6.307 1.00 0.00 C ATOM 518 O GLY A 37 -7.141 -13.441 -6.357 1.00 0.00 O ATOM 0 H GLY A 37 -6.019 -11.389 -4.524 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.214 -12.272 -4.198 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.884 -10.967 -5.156 1.00 0.00 H new ATOM 522 N VAL A 38 -8.737 -12.176 -7.313 1.00 0.00 N ATOM 523 CA VAL A 38 -8.739 -12.928 -8.562 1.00 0.00 C ATOM 524 C VAL A 38 -7.321 -13.133 -9.083 1.00 0.00 C ATOM 525 O VAL A 38 -6.543 -12.184 -9.188 1.00 0.00 O ATOM 526 CB VAL A 38 -9.573 -12.218 -9.644 1.00 0.00 C ATOM 527 CG1 VAL A 38 -8.883 -10.941 -10.099 1.00 0.00 C ATOM 528 CG2 VAL A 38 -9.821 -13.148 -10.822 1.00 0.00 C ATOM 0 H VAL A 38 -9.397 -11.399 -7.288 1.00 0.00 H new ATOM 0 HA VAL A 38 -9.188 -13.898 -8.346 1.00 0.00 H new ATOM 0 HB VAL A 38 -10.538 -11.948 -9.214 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -9.488 -10.453 -10.864 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -8.763 -10.270 -9.249 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -7.903 -11.184 -10.511 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -10.412 -12.629 -11.577 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -8.867 -13.451 -11.253 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -10.362 -14.031 -10.481 1.00 0.00 H new ATOM 538 N LYS A 39 -6.989 -14.377 -9.408 1.00 0.00 N ATOM 539 CA LYS A 39 -5.665 -14.708 -9.920 1.00 0.00 C ATOM 540 C LYS A 39 -5.749 -15.233 -11.350 1.00 0.00 C ATOM 541 O LYS A 39 -6.731 -15.860 -11.749 1.00 0.00 O ATOM 542 CB LYS A 39 -4.994 -15.750 -9.022 1.00 0.00 C ATOM 543 CG LYS A 39 -5.739 -17.072 -8.963 1.00 0.00 C ATOM 544 CD LYS A 39 -5.022 -18.078 -8.079 1.00 0.00 C ATOM 545 CE LYS A 39 -5.614 -19.471 -8.225 1.00 0.00 C ATOM 546 NZ LYS A 39 -5.297 -20.334 -7.053 1.00 0.00 N ATOM 0 H LYS A 39 -7.620 -15.174 -9.326 1.00 0.00 H new ATOM 0 HA LYS A 39 -5.066 -13.797 -9.921 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.981 -15.929 -9.382 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.907 -15.346 -8.013 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -6.747 -16.906 -8.583 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -5.841 -17.478 -9.969 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.964 -18.102 -8.339 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.088 -17.761 -7.038 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.695 -19.396 -8.339 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.229 -19.936 -9.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.718 -21.275 -7.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.265 -20.427 -6.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.686 -19.904 -6.190 1.00 0.00 H new ATOM 560 N PRO A 40 -4.697 -14.973 -12.140 1.00 0.00 N ATOM 561 CA PRO A 40 -4.628 -15.412 -13.537 1.00 0.00 C ATOM 562 C PRO A 40 -4.473 -16.924 -13.662 1.00 0.00 C ATOM 563 O PRO A 40 -4.071 -17.597 -12.713 1.00 0.00 O ATOM 564 CB PRO A 40 -3.383 -14.700 -14.071 1.00 0.00 C ATOM 565 CG PRO A 40 -2.538 -14.461 -12.868 1.00 0.00 C ATOM 566 CD PRO A 40 -3.493 -14.230 -11.730 1.00 0.00 C ATOM 0 HA PRO A 40 -5.540 -15.174 -14.085 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.861 -15.313 -14.806 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.643 -13.764 -14.564 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.893 -15.316 -12.668 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.888 -13.598 -13.013 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -3.092 -14.602 -10.787 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.703 -13.170 -11.590 1.00 0.00 H new ATOM 574 N SER A 41 -4.794 -17.451 -14.839 1.00 0.00 N ATOM 575 CA SER A 41 -4.693 -18.885 -15.087 1.00 0.00 C ATOM 576 C SER A 41 -3.365 -19.433 -14.575 1.00 0.00 C ATOM 577 O SER A 41 -2.319 -18.805 -14.736 1.00 0.00 O ATOM 578 CB SER A 41 -4.836 -19.176 -16.582 1.00 0.00 C ATOM 579 OG SER A 41 -4.805 -20.570 -16.835 1.00 0.00 O ATOM 0 H SER A 41 -5.126 -16.907 -15.636 1.00 0.00 H new ATOM 0 HA SER A 41 -5.501 -19.380 -14.549 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.773 -18.757 -16.949 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.031 -18.686 -17.130 1.00 0.00 H new ATOM 0 HG SER A 41 -4.900 -20.730 -17.797 1.00 0.00 H new ATOM 585 N GLY A 42 -3.415 -20.609 -13.957 1.00 0.00 N ATOM 586 CA GLY A 42 -2.210 -21.222 -13.430 1.00 0.00 C ATOM 587 C GLY A 42 -2.248 -22.735 -13.510 1.00 0.00 C ATOM 588 O GLY A 42 -1.850 -23.336 -14.508 1.00 0.00 O ATOM 0 H GLY A 42 -4.269 -21.148 -13.812 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.346 -20.853 -13.983 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.076 -20.919 -12.392 1.00 0.00 H new ATOM 592 N PRO A 43 -2.734 -23.376 -12.436 1.00 0.00 N ATOM 593 CA PRO A 43 -2.832 -24.837 -12.364 1.00 0.00 C ATOM 594 C PRO A 43 -3.898 -25.393 -13.301 1.00 0.00 C ATOM 595 O PRO A 43 -4.980 -24.822 -13.434 1.00 0.00 O ATOM 596 CB PRO A 43 -3.215 -25.095 -10.904 1.00 0.00 C ATOM 597 CG PRO A 43 -3.896 -23.844 -10.465 1.00 0.00 C ATOM 598 CD PRO A 43 -3.225 -22.724 -11.211 1.00 0.00 C ATOM 0 HA PRO A 43 -1.905 -25.323 -12.668 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -3.875 -25.958 -10.814 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.335 -25.302 -10.294 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.962 -23.880 -10.691 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.803 -23.706 -9.388 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -3.922 -21.917 -11.437 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.410 -22.288 -10.633 1.00 0.00 H new ATOM 606 N SER A 44 -3.586 -26.512 -13.948 1.00 0.00 N ATOM 607 CA SER A 44 -4.516 -27.144 -14.876 1.00 0.00 C ATOM 608 C SER A 44 -5.531 -28.002 -14.127 1.00 0.00 C ATOM 609 O SER A 44 -6.725 -27.972 -14.424 1.00 0.00 O ATOM 610 CB SER A 44 -3.756 -28.000 -15.890 1.00 0.00 C ATOM 611 OG SER A 44 -4.630 -28.514 -16.880 1.00 0.00 O ATOM 0 H SER A 44 -2.696 -26.999 -13.846 1.00 0.00 H new ATOM 0 HA SER A 44 -5.052 -26.357 -15.407 1.00 0.00 H new ATOM 0 HB2 SER A 44 -2.977 -27.403 -16.363 1.00 0.00 H new ATOM 0 HB3 SER A 44 -3.259 -28.823 -15.376 1.00 0.00 H new ATOM 0 HG SER A 44 -4.120 -29.056 -17.517 1.00 0.00 H new ATOM 617 N SER A 45 -5.046 -28.768 -13.154 1.00 0.00 N ATOM 618 CA SER A 45 -5.908 -29.638 -12.365 1.00 0.00 C ATOM 619 C SER A 45 -6.363 -28.939 -11.087 1.00 0.00 C ATOM 620 O SER A 45 -6.394 -29.539 -10.014 1.00 0.00 O ATOM 621 CB SER A 45 -5.177 -30.936 -12.016 1.00 0.00 C ATOM 622 OG SER A 45 -4.117 -30.696 -11.106 1.00 0.00 O ATOM 0 H SER A 45 -4.060 -28.803 -12.894 1.00 0.00 H new ATOM 0 HA SER A 45 -6.788 -29.874 -12.963 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.880 -31.647 -11.581 1.00 0.00 H new ATOM 0 HB3 SER A 45 -4.784 -31.391 -12.925 1.00 0.00 H new ATOM 0 HG SER A 45 -3.667 -31.541 -10.898 1.00 0.00 H new ATOM 628 N GLY A 46 -6.716 -27.663 -11.212 1.00 0.00 N ATOM 629 CA GLY A 46 -7.165 -26.901 -10.061 1.00 0.00 C ATOM 630 C GLY A 46 -8.545 -26.308 -10.261 1.00 0.00 C ATOM 631 O GLY A 46 -9.281 -26.160 -9.286 1.00 0.00 O ATOM 0 H GLY A 46 -6.699 -27.144 -12.090 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -7.174 -27.547 -9.183 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -6.454 -26.100 -9.860 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 200 -2.471 -0.108 -8.594 1.00 0.00 ZN