USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 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 8:sc= 0.577 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 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0281 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.429 K(o=-0.43,f=-4.3!) USER MOD Single : A 30 THR OG1 : rot 73:sc= 0.237 USER MOD Single : A 32 GLN : amide:sc= -1.35 K(o=-1.4,f=-6.3!) USER MOD Single : A 33 LYS NZ :NH3+ -163:sc= -0.0175 (180deg=-0.226) 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 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.466 5.469 -15.934 1.00 0.00 N ATOM 2 CA GLY A 1 -20.698 4.247 -15.787 1.00 0.00 C ATOM 3 C GLY A 1 -19.810 4.264 -14.558 1.00 0.00 C ATOM 4 O GLY A 1 -18.613 3.991 -14.645 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.056 5.407 -16.788 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.075 5.599 -15.101 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.818 6.278 -16.019 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -21.379 3.398 -15.727 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.082 4.100 -16.674 1.00 0.00 H new ATOM 8 N SER A 2 -20.398 4.587 -13.411 1.00 0.00 N ATOM 9 CA SER A 2 -19.652 4.644 -12.159 1.00 0.00 C ATOM 10 C SER A 2 -20.314 3.778 -11.092 1.00 0.00 C ATOM 11 O SER A 2 -21.511 3.500 -11.157 1.00 0.00 O ATOM 12 CB SER A 2 -19.548 6.090 -11.668 1.00 0.00 C ATOM 13 OG SER A 2 -18.355 6.294 -10.932 1.00 0.00 O ATOM 0 H SER A 2 -21.389 4.813 -13.322 1.00 0.00 H new ATOM 0 HA SER A 2 -18.650 4.258 -12.344 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.574 6.769 -12.520 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.409 6.328 -11.044 1.00 0.00 H new ATOM 0 HG SER A 2 -18.312 7.226 -10.631 1.00 0.00 H new ATOM 19 N SER A 3 -19.525 3.356 -10.109 1.00 0.00 N ATOM 20 CA SER A 3 -20.033 2.518 -9.028 1.00 0.00 C ATOM 21 C SER A 3 -20.922 1.406 -9.575 1.00 0.00 C ATOM 22 O SER A 3 -21.984 1.118 -9.025 1.00 0.00 O ATOM 23 CB SER A 3 -20.816 3.365 -8.023 1.00 0.00 C ATOM 24 OG SER A 3 -21.992 3.896 -8.610 1.00 0.00 O ATOM 0 H SER A 3 -18.532 3.580 -10.038 1.00 0.00 H new ATOM 0 HA SER A 3 -19.181 2.063 -8.523 1.00 0.00 H new ATOM 0 HB2 SER A 3 -21.080 2.757 -7.158 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.187 4.178 -7.661 1.00 0.00 H new ATOM 0 HG SER A 3 -22.121 3.501 -9.498 1.00 0.00 H new ATOM 30 N GLY A 4 -20.479 0.783 -10.663 1.00 0.00 N ATOM 31 CA GLY A 4 -21.245 -0.291 -11.267 1.00 0.00 C ATOM 32 C GLY A 4 -20.409 -1.530 -11.517 1.00 0.00 C ATOM 33 O GLY A 4 -20.116 -2.287 -10.592 1.00 0.00 O ATOM 0 H GLY A 4 -19.603 1.003 -11.137 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -22.082 -0.546 -10.617 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -21.668 0.055 -12.210 1.00 0.00 H new ATOM 37 N SER A 5 -20.025 -1.740 -12.772 1.00 0.00 N ATOM 38 CA SER A 5 -19.222 -2.899 -13.142 1.00 0.00 C ATOM 39 C SER A 5 -17.912 -2.925 -12.361 1.00 0.00 C ATOM 40 O SER A 5 -17.611 -2.004 -11.602 1.00 0.00 O ATOM 41 CB SER A 5 -18.932 -2.887 -14.645 1.00 0.00 C ATOM 42 OG SER A 5 -19.985 -3.496 -15.372 1.00 0.00 O ATOM 0 H SER A 5 -20.257 -1.122 -13.550 1.00 0.00 H new ATOM 0 HA SER A 5 -19.790 -3.796 -12.895 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.798 -1.860 -14.985 1.00 0.00 H new ATOM 0 HB3 SER A 5 -17.998 -3.413 -14.843 1.00 0.00 H new ATOM 0 HG SER A 5 -19.777 -3.474 -16.329 1.00 0.00 H new ATOM 48 N SER A 6 -17.137 -3.988 -12.552 1.00 0.00 N ATOM 49 CA SER A 6 -15.861 -4.137 -11.863 1.00 0.00 C ATOM 50 C SER A 6 -14.757 -4.528 -12.841 1.00 0.00 C ATOM 51 O SER A 6 -15.029 -5.005 -13.943 1.00 0.00 O ATOM 52 CB SER A 6 -15.974 -5.189 -10.758 1.00 0.00 C ATOM 53 OG SER A 6 -15.949 -6.500 -11.296 1.00 0.00 O ATOM 0 H SER A 6 -17.371 -4.759 -13.178 1.00 0.00 H new ATOM 0 HA SER A 6 -15.604 -3.177 -11.416 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.154 -5.067 -10.051 1.00 0.00 H new ATOM 0 HB3 SER A 6 -16.899 -5.039 -10.202 1.00 0.00 H new ATOM 0 HG SER A 6 -16.021 -7.153 -10.569 1.00 0.00 H new ATOM 59 N GLY A 7 -13.510 -4.323 -12.430 1.00 0.00 N ATOM 60 CA GLY A 7 -12.383 -4.659 -13.281 1.00 0.00 C ATOM 61 C GLY A 7 -11.060 -4.205 -12.696 1.00 0.00 C ATOM 62 O GLY A 7 -10.216 -5.027 -12.337 1.00 0.00 O ATOM 0 H GLY A 7 -13.259 -3.930 -11.523 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.357 -5.738 -13.436 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.521 -4.200 -14.260 1.00 0.00 H new ATOM 66 N THR A 8 -10.875 -2.892 -12.603 1.00 0.00 N ATOM 67 CA THR A 8 -9.645 -2.330 -12.061 1.00 0.00 C ATOM 68 C THR A 8 -9.223 -3.054 -10.788 1.00 0.00 C ATOM 69 O THR A 8 -10.001 -3.172 -9.842 1.00 0.00 O ATOM 70 CB THR A 8 -9.799 -0.828 -11.756 1.00 0.00 C ATOM 71 OG1 THR A 8 -8.673 -0.362 -11.004 1.00 0.00 O ATOM 72 CG2 THR A 8 -11.080 -0.562 -10.979 1.00 0.00 C ATOM 0 H THR A 8 -11.562 -2.198 -12.896 1.00 0.00 H new ATOM 0 HA THR A 8 -8.876 -2.462 -12.823 1.00 0.00 H new ATOM 0 HB THR A 8 -9.849 -0.291 -12.703 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.778 0.594 -10.816 1.00 0.00 H new ATOM 0 HG21 THR A 8 -11.167 0.505 -10.775 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.937 -0.890 -11.567 1.00 0.00 H new ATOM 0 HG23 THR A 8 -11.055 -1.110 -10.037 1.00 0.00 H new ATOM 80 N GLY A 9 -7.984 -3.538 -10.770 1.00 0.00 N ATOM 81 CA GLY A 9 -7.481 -4.245 -9.607 1.00 0.00 C ATOM 82 C GLY A 9 -7.057 -5.664 -9.930 1.00 0.00 C ATOM 83 O GLY A 9 -7.875 -6.583 -9.903 1.00 0.00 O ATOM 0 H GLY A 9 -7.320 -3.453 -11.540 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.632 -3.701 -9.194 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.252 -4.266 -8.837 1.00 0.00 H new ATOM 87 N GLU A 10 -5.776 -5.843 -10.236 1.00 0.00 N ATOM 88 CA GLU A 10 -5.247 -7.160 -10.568 1.00 0.00 C ATOM 89 C GLU A 10 -4.474 -7.748 -9.391 1.00 0.00 C ATOM 90 O GLU A 10 -4.521 -8.953 -9.141 1.00 0.00 O ATOM 91 CB GLU A 10 -4.339 -7.075 -11.797 1.00 0.00 C ATOM 92 CG GLU A 10 -5.029 -6.506 -13.025 1.00 0.00 C ATOM 93 CD GLU A 10 -6.284 -7.272 -13.397 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.329 -7.049 -12.752 1.00 0.00 O ATOM 95 OE2 GLU A 10 -6.219 -8.095 -14.334 1.00 0.00 O ATOM 0 H GLU A 10 -5.086 -5.093 -10.261 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.089 -7.815 -10.792 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.474 -6.456 -11.557 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.963 -8.071 -12.030 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.286 -5.463 -12.842 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.336 -6.521 -13.866 1.00 0.00 H new ATOM 102 N LYS A 11 -3.761 -6.889 -8.670 1.00 0.00 N ATOM 103 CA LYS A 11 -2.978 -7.320 -7.518 1.00 0.00 C ATOM 104 C LYS A 11 -3.873 -7.540 -6.303 1.00 0.00 C ATOM 105 O LYS A 11 -4.847 -6.822 -6.082 1.00 0.00 O ATOM 106 CB LYS A 11 -1.901 -6.283 -7.191 1.00 0.00 C ATOM 107 CG LYS A 11 -0.585 -6.525 -7.910 1.00 0.00 C ATOM 108 CD LYS A 11 -0.728 -6.341 -9.411 1.00 0.00 C ATOM 109 CE LYS A 11 -0.680 -4.871 -9.800 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.165 -4.681 -11.185 1.00 0.00 N ATOM 0 H LYS A 11 -3.709 -5.889 -8.864 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.498 -8.266 -7.769 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.271 -5.292 -7.453 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.723 -6.283 -6.116 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.171 -5.838 -7.529 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.234 -7.535 -7.698 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.070 -6.880 -9.922 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.671 -6.776 -9.744 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.679 -4.442 -9.722 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.045 -4.330 -9.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.147 -3.666 -11.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.798 -5.068 -11.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.786 -5.176 -11.857 1.00 0.00 H new ATOM 124 N PRO A 12 -3.535 -8.556 -5.495 1.00 0.00 N ATOM 125 CA PRO A 12 -4.295 -8.893 -4.287 1.00 0.00 C ATOM 126 C PRO A 12 -4.139 -7.842 -3.193 1.00 0.00 C ATOM 127 O PRO A 12 -5.085 -7.550 -2.461 1.00 0.00 O ATOM 128 CB PRO A 12 -3.682 -10.223 -3.842 1.00 0.00 C ATOM 129 CG PRO A 12 -2.301 -10.210 -4.401 1.00 0.00 C ATOM 130 CD PRO A 12 -2.386 -9.454 -5.698 1.00 0.00 C ATOM 0 HA PRO A 12 -5.366 -8.945 -4.480 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.668 -10.309 -2.755 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.255 -11.069 -4.221 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.606 -9.728 -3.713 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.936 -11.224 -4.564 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.471 -8.897 -5.899 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.544 -10.123 -6.544 1.00 0.00 H new ATOM 138 N TYR A 13 -2.942 -7.278 -3.088 1.00 0.00 N ATOM 139 CA TYR A 13 -2.663 -6.260 -2.081 1.00 0.00 C ATOM 140 C TYR A 13 -2.908 -4.861 -2.638 1.00 0.00 C ATOM 141 O TYR A 13 -2.555 -4.564 -3.779 1.00 0.00 O ATOM 142 CB TYR A 13 -1.218 -6.380 -1.592 1.00 0.00 C ATOM 143 CG TYR A 13 -0.835 -7.782 -1.174 1.00 0.00 C ATOM 144 CD1 TYR A 13 -1.020 -8.213 0.134 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.287 -8.675 -2.087 1.00 0.00 C ATOM 146 CE1 TYR A 13 -0.670 -9.493 0.520 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.064 -9.956 -1.710 1.00 0.00 C ATOM 148 CZ TYR A 13 -0.129 -10.361 -0.405 1.00 0.00 C ATOM 149 OH TYR A 13 0.221 -11.636 -0.026 1.00 0.00 O ATOM 0 H TYR A 13 -2.149 -7.508 -3.687 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.339 -6.421 -1.241 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.546 -6.050 -2.385 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.071 -5.705 -0.748 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.444 -7.536 0.861 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.133 -8.362 -3.109 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.819 -9.812 1.541 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.487 -10.638 -2.433 1.00 0.00 H new ATOM 0 HH TYR A 13 0.586 -12.118 -0.797 1.00 0.00 H new ATOM 159 N ARG A 14 -3.516 -4.006 -1.822 1.00 0.00 N ATOM 160 CA ARG A 14 -3.810 -2.638 -2.232 1.00 0.00 C ATOM 161 C ARG A 14 -3.672 -1.676 -1.055 1.00 0.00 C ATOM 162 O ARG A 14 -4.010 -2.014 0.080 1.00 0.00 O ATOM 163 CB ARG A 14 -5.223 -2.549 -2.813 1.00 0.00 C ATOM 164 CG ARG A 14 -5.646 -1.135 -3.173 1.00 0.00 C ATOM 165 CD ARG A 14 -6.335 -0.444 -2.007 1.00 0.00 C ATOM 166 NE ARG A 14 -7.571 -1.121 -1.623 1.00 0.00 N ATOM 167 CZ ARG A 14 -8.685 -1.083 -2.346 1.00 0.00 C ATOM 168 NH1 ARG A 14 -8.717 -0.404 -3.485 1.00 0.00 N ATOM 169 NH2 ARG A 14 -9.769 -1.724 -1.931 1.00 0.00 N ATOM 0 H ARG A 14 -3.814 -4.236 -0.874 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.090 -2.353 -2.999 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.280 -3.174 -3.704 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.930 -2.958 -2.091 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.771 -0.558 -3.473 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.319 -1.163 -4.030 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.658 -0.413 -1.153 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.556 0.589 -2.277 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.579 -1.652 -0.752 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.885 0.090 -3.808 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.573 -0.376 -4.038 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.748 -2.247 -1.056 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.624 -1.694 -2.487 1.00 0.00 H new ATOM 183 N CYS A 15 -3.172 -0.477 -1.333 1.00 0.00 N ATOM 184 CA CYS A 15 -2.986 0.534 -0.299 1.00 0.00 C ATOM 185 C CYS A 15 -4.320 1.169 0.085 1.00 0.00 C ATOM 186 O CYS A 15 -5.037 1.693 -0.767 1.00 0.00 O ATOM 187 CB CYS A 15 -2.014 1.613 -0.780 1.00 0.00 C ATOM 188 SG CYS A 15 -1.312 2.630 0.559 1.00 0.00 S ATOM 0 H CYS A 15 -2.888 -0.181 -2.267 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.568 0.046 0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.199 1.136 -1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.531 2.265 -1.484 1.00 0.00 H new ATOM 193 N ALA A 16 -4.643 1.120 1.373 1.00 0.00 N ATOM 194 CA ALA A 16 -5.888 1.693 1.870 1.00 0.00 C ATOM 195 C ALA A 16 -5.716 3.170 2.206 1.00 0.00 C ATOM 196 O ALA A 16 -6.495 3.735 2.974 1.00 0.00 O ATOM 197 CB ALA A 16 -6.371 0.924 3.091 1.00 0.00 C ATOM 0 H ALA A 16 -4.060 0.690 2.091 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.638 1.612 1.083 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.301 1.362 3.452 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.541 -0.118 2.821 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.617 0.976 3.876 1.00 0.00 H new ATOM 203 N GLU A 17 -4.692 3.789 1.628 1.00 0.00 N ATOM 204 CA GLU A 17 -4.419 5.201 1.868 1.00 0.00 C ATOM 205 C GLU A 17 -4.517 6.003 0.574 1.00 0.00 C ATOM 206 O GLU A 17 -5.184 7.036 0.518 1.00 0.00 O ATOM 207 CB GLU A 17 -3.030 5.377 2.486 1.00 0.00 C ATOM 208 CG GLU A 17 -2.931 4.870 3.915 1.00 0.00 C ATOM 209 CD GLU A 17 -3.445 5.875 4.928 1.00 0.00 C ATOM 210 OE1 GLU A 17 -4.680 6.001 5.063 1.00 0.00 O ATOM 211 OE2 GLU A 17 -2.613 6.535 5.585 1.00 0.00 O ATOM 0 H GLU A 17 -4.038 3.335 0.990 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.169 5.576 2.564 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.299 4.852 1.872 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.763 6.434 2.465 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.498 3.944 4.008 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.892 4.631 4.141 1.00 0.00 H new ATOM 218 N CYS A 18 -3.846 5.519 -0.467 1.00 0.00 N ATOM 219 CA CYS A 18 -3.855 6.189 -1.761 1.00 0.00 C ATOM 220 C CYS A 18 -4.681 5.403 -2.775 1.00 0.00 C ATOM 221 O CYS A 18 -5.555 5.955 -3.442 1.00 0.00 O ATOM 222 CB CYS A 18 -2.426 6.365 -2.278 1.00 0.00 C ATOM 223 SG CYS A 18 -1.446 4.829 -2.292 1.00 0.00 S ATOM 0 H CYS A 18 -3.289 4.665 -0.439 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.310 7.171 -1.630 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.464 6.768 -3.290 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.916 7.103 -1.660 1.00 0.00 H new ATOM 228 N GLY A 19 -4.398 4.108 -2.884 1.00 0.00 N ATOM 229 CA GLY A 19 -5.123 3.267 -3.818 1.00 0.00 C ATOM 230 C GLY A 19 -4.215 2.634 -4.854 1.00 0.00 C ATOM 231 O GLY A 19 -4.543 2.602 -6.041 1.00 0.00 O ATOM 0 H GLY A 19 -3.680 3.627 -2.342 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.643 2.483 -3.268 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.885 3.862 -4.322 1.00 0.00 H new ATOM 235 N LYS A 20 -3.070 2.131 -4.407 1.00 0.00 N ATOM 236 CA LYS A 20 -2.110 1.497 -5.303 1.00 0.00 C ATOM 237 C LYS A 20 -2.154 -0.021 -5.160 1.00 0.00 C ATOM 238 O LYS A 20 -2.646 -0.546 -4.162 1.00 0.00 O ATOM 239 CB LYS A 20 -0.697 2.007 -5.014 1.00 0.00 C ATOM 240 CG LYS A 20 0.251 1.875 -6.194 1.00 0.00 C ATOM 241 CD LYS A 20 1.650 2.349 -5.840 1.00 0.00 C ATOM 242 CE LYS A 20 2.669 1.903 -6.878 1.00 0.00 C ATOM 243 NZ LYS A 20 4.029 1.752 -6.292 1.00 0.00 N ATOM 0 H LYS A 20 -2.784 2.150 -3.428 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.380 1.756 -6.327 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.751 3.055 -4.718 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.288 1.457 -4.167 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.289 0.835 -6.517 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.129 2.456 -7.034 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.659 3.436 -5.764 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.931 1.959 -4.862 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.353 0.954 -7.312 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.702 2.630 -7.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.694 1.447 -7.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.341 2.663 -5.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.003 1.040 -5.534 1.00 0.00 H new ATOM 257 N ALA A 21 -1.634 -0.720 -6.164 1.00 0.00 N ATOM 258 CA ALA A 21 -1.611 -2.178 -6.148 1.00 0.00 C ATOM 259 C ALA A 21 -0.215 -2.701 -5.828 1.00 0.00 C ATOM 260 O ALA A 21 0.785 -2.031 -6.089 1.00 0.00 O ATOM 261 CB ALA A 21 -2.090 -2.728 -7.483 1.00 0.00 C ATOM 0 H ALA A 21 -1.223 -0.301 -6.998 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.287 -2.519 -5.364 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.068 -3.817 -7.457 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.109 -2.390 -7.671 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.437 -2.371 -8.279 1.00 0.00 H new ATOM 267 N PHE A 22 -0.153 -3.900 -5.260 1.00 0.00 N ATOM 268 CA PHE A 22 1.121 -4.513 -4.903 1.00 0.00 C ATOM 269 C PHE A 22 1.058 -6.030 -5.055 1.00 0.00 C ATOM 270 O PHE A 22 0.024 -6.649 -4.797 1.00 0.00 O ATOM 271 CB PHE A 22 1.501 -4.148 -3.466 1.00 0.00 C ATOM 272 CG PHE A 22 1.727 -2.678 -3.260 1.00 0.00 C ATOM 273 CD1 PHE A 22 0.660 -1.827 -3.017 1.00 0.00 C ATOM 274 CD2 PHE A 22 3.005 -2.146 -3.309 1.00 0.00 C ATOM 275 CE1 PHE A 22 0.865 -0.474 -2.828 1.00 0.00 C ATOM 276 CE2 PHE A 22 3.216 -0.793 -3.121 1.00 0.00 C ATOM 277 CZ PHE A 22 2.144 0.044 -2.879 1.00 0.00 C ATOM 0 H PHE A 22 -0.971 -4.467 -5.037 1.00 0.00 H new ATOM 0 HA PHE A 22 1.883 -4.130 -5.582 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.711 -4.484 -2.794 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.406 -4.689 -3.190 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.343 -2.226 -2.975 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.847 -2.796 -3.496 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.025 0.179 -2.640 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.217 -0.391 -3.163 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.306 1.101 -2.730 1.00 0.00 H new ATOM 287 N THR A 23 2.170 -6.624 -5.475 1.00 0.00 N ATOM 288 CA THR A 23 2.242 -8.067 -5.664 1.00 0.00 C ATOM 289 C THR A 23 2.301 -8.794 -4.325 1.00 0.00 C ATOM 290 O THR A 23 1.626 -9.804 -4.126 1.00 0.00 O ATOM 291 CB THR A 23 3.469 -8.464 -6.505 1.00 0.00 C ATOM 292 OG1 THR A 23 4.671 -8.066 -5.836 1.00 0.00 O ATOM 293 CG2 THR A 23 3.413 -7.819 -7.882 1.00 0.00 C ATOM 0 H THR A 23 3.034 -6.127 -5.691 1.00 0.00 H new ATOM 0 HA THR A 23 1.337 -8.361 -6.195 1.00 0.00 H new ATOM 0 HB THR A 23 3.463 -9.547 -6.627 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.447 -8.324 -6.376 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.290 -8.114 -8.458 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.512 -8.146 -8.401 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.397 -6.734 -7.775 1.00 0.00 H new ATOM 301 N ASP A 24 3.111 -8.274 -3.410 1.00 0.00 N ATOM 302 CA ASP A 24 3.257 -8.873 -2.089 1.00 0.00 C ATOM 303 C ASP A 24 2.979 -7.848 -0.994 1.00 0.00 C ATOM 304 O ASP A 24 3.131 -6.644 -1.203 1.00 0.00 O ATOM 305 CB ASP A 24 4.664 -9.449 -1.919 1.00 0.00 C ATOM 306 CG ASP A 24 4.692 -10.643 -0.985 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.269 -10.495 0.181 1.00 0.00 O ATOM 308 OD2 ASP A 24 5.135 -11.726 -1.420 1.00 0.00 O ATOM 0 H ASP A 24 3.677 -7.439 -3.559 1.00 0.00 H new ATOM 0 HA ASP A 24 2.529 -9.680 -2.001 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.053 -9.745 -2.894 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.327 -8.674 -1.533 1.00 0.00 H new ATOM 313 N ARG A 25 2.570 -8.333 0.174 1.00 0.00 N ATOM 314 CA ARG A 25 2.268 -7.459 1.301 1.00 0.00 C ATOM 315 C ARG A 25 3.508 -6.684 1.735 1.00 0.00 C ATOM 316 O ARG A 25 3.415 -5.532 2.160 1.00 0.00 O ATOM 317 CB ARG A 25 1.727 -8.276 2.476 1.00 0.00 C ATOM 318 CG ARG A 25 2.553 -9.512 2.791 1.00 0.00 C ATOM 319 CD ARG A 25 2.067 -10.200 4.057 1.00 0.00 C ATOM 320 NE ARG A 25 2.872 -11.373 4.386 1.00 0.00 N ATOM 321 CZ ARG A 25 2.675 -12.573 3.852 1.00 0.00 C ATOM 322 NH1 ARG A 25 1.705 -12.757 2.967 1.00 0.00 N ATOM 323 NH2 ARG A 25 3.450 -13.592 4.202 1.00 0.00 N ATOM 0 H ARG A 25 2.440 -9.327 0.364 1.00 0.00 H new ATOM 0 HA ARG A 25 1.508 -6.746 0.982 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.687 -7.641 3.361 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.704 -8.580 2.255 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.501 -10.209 1.954 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.600 -9.231 2.907 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.098 -9.495 4.887 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.026 -10.498 3.931 1.00 0.00 H new ATOM 0 HE ARG A 25 3.627 -11.265 5.063 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.108 -11.976 2.695 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.556 -13.680 2.558 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.198 -13.454 4.882 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.298 -14.513 3.791 1.00 0.00 H new ATOM 337 N SER A 26 4.668 -7.323 1.625 1.00 0.00 N ATOM 338 CA SER A 26 5.927 -6.695 2.010 1.00 0.00 C ATOM 339 C SER A 26 6.142 -5.394 1.243 1.00 0.00 C ATOM 340 O SER A 26 6.423 -4.352 1.833 1.00 0.00 O ATOM 341 CB SER A 26 7.096 -7.649 1.757 1.00 0.00 C ATOM 342 OG SER A 26 8.338 -6.993 1.940 1.00 0.00 O ATOM 0 H SER A 26 4.762 -8.275 1.272 1.00 0.00 H new ATOM 0 HA SER A 26 5.879 -6.465 3.074 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.028 -8.500 2.434 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.035 -8.043 0.742 1.00 0.00 H new ATOM 0 HG SER A 26 9.069 -7.624 1.774 1.00 0.00 H new ATOM 348 N ASN A 27 6.007 -5.464 -0.077 1.00 0.00 N ATOM 349 CA ASN A 27 6.187 -4.292 -0.927 1.00 0.00 C ATOM 350 C ASN A 27 5.218 -3.181 -0.534 1.00 0.00 C ATOM 351 O ASN A 27 5.553 -1.998 -0.600 1.00 0.00 O ATOM 352 CB ASN A 27 5.983 -4.666 -2.397 1.00 0.00 C ATOM 353 CG ASN A 27 6.957 -5.730 -2.863 1.00 0.00 C ATOM 354 OD1 ASN A 27 7.471 -6.511 -2.062 1.00 0.00 O ATOM 355 ND2 ASN A 27 7.217 -5.765 -4.165 1.00 0.00 N ATOM 0 H ASN A 27 5.774 -6.319 -0.582 1.00 0.00 H new ATOM 0 HA ASN A 27 7.205 -3.927 -0.790 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.963 -5.023 -2.540 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.099 -3.776 -3.015 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.866 -6.459 -4.537 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.768 -5.098 -4.793 1.00 0.00 H new ATOM 362 N LEU A 28 4.015 -3.570 -0.126 1.00 0.00 N ATOM 363 CA LEU A 28 2.996 -2.608 0.279 1.00 0.00 C ATOM 364 C LEU A 28 3.406 -1.888 1.560 1.00 0.00 C ATOM 365 O LEU A 28 3.419 -0.658 1.616 1.00 0.00 O ATOM 366 CB LEU A 28 1.654 -3.312 0.483 1.00 0.00 C ATOM 367 CG LEU A 28 0.547 -2.475 1.126 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.208 -1.277 0.252 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.690 -3.325 1.372 1.00 0.00 C ATOM 0 H LEU A 28 3.721 -4.545 -0.067 1.00 0.00 H new ATOM 0 HA LEU A 28 2.894 -1.868 -0.515 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.300 -3.663 -0.486 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.820 -4.195 1.101 1.00 0.00 H new ATOM 0 HG LEU A 28 0.907 -2.108 2.087 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.581 -0.693 0.725 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.094 -0.655 0.127 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.132 -1.623 -0.724 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.467 -2.713 1.830 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.053 -3.722 0.424 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.438 -4.150 2.039 1.00 0.00 H new ATOM 381 N PHE A 29 3.741 -2.662 2.587 1.00 0.00 N ATOM 382 CA PHE A 29 4.152 -2.099 3.867 1.00 0.00 C ATOM 383 C PHE A 29 5.268 -1.075 3.678 1.00 0.00 C ATOM 384 O PHE A 29 5.238 0.009 4.260 1.00 0.00 O ATOM 385 CB PHE A 29 4.618 -3.209 4.811 1.00 0.00 C ATOM 386 CG PHE A 29 3.513 -4.131 5.243 1.00 0.00 C ATOM 387 CD1 PHE A 29 2.407 -3.640 5.918 1.00 0.00 C ATOM 388 CD2 PHE A 29 3.582 -5.489 4.975 1.00 0.00 C ATOM 389 CE1 PHE A 29 1.389 -4.486 6.317 1.00 0.00 C ATOM 390 CE2 PHE A 29 2.567 -6.339 5.371 1.00 0.00 C ATOM 391 CZ PHE A 29 1.470 -5.837 6.044 1.00 0.00 C ATOM 0 H PHE A 29 3.736 -3.682 2.557 1.00 0.00 H new ATOM 0 HA PHE A 29 3.291 -1.595 4.307 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.395 -3.792 4.317 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.070 -2.758 5.694 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.339 -2.584 6.135 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.438 -5.887 4.451 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.532 -4.091 6.841 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.631 -7.395 5.154 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.677 -6.500 6.356 1.00 0.00 H new ATOM 401 N THR A 30 6.254 -1.429 2.859 1.00 0.00 N ATOM 402 CA THR A 30 7.381 -0.544 2.593 1.00 0.00 C ATOM 403 C THR A 30 6.918 0.758 1.948 1.00 0.00 C ATOM 404 O THR A 30 7.503 1.817 2.175 1.00 0.00 O ATOM 405 CB THR A 30 8.420 -1.217 1.676 1.00 0.00 C ATOM 406 OG1 THR A 30 8.851 -2.455 2.251 1.00 0.00 O ATOM 407 CG2 THR A 30 9.620 -0.307 1.459 1.00 0.00 C ATOM 0 H THR A 30 6.294 -2.322 2.369 1.00 0.00 H new ATOM 0 HA THR A 30 7.844 -0.325 3.555 1.00 0.00 H new ATOM 0 HB THR A 30 7.951 -1.409 0.711 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.138 -3.122 2.165 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.340 -0.803 0.809 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.292 0.623 0.994 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.089 -0.088 2.418 1.00 0.00 H new ATOM 415 N HIS A 31 5.864 0.671 1.143 1.00 0.00 N ATOM 416 CA HIS A 31 5.321 1.843 0.465 1.00 0.00 C ATOM 417 C HIS A 31 4.567 2.737 1.446 1.00 0.00 C ATOM 418 O HIS A 31 4.789 3.946 1.494 1.00 0.00 O ATOM 419 CB HIS A 31 4.393 1.417 -0.672 1.00 0.00 C ATOM 420 CG HIS A 31 3.337 2.429 -0.994 1.00 0.00 C ATOM 421 ND1 HIS A 31 3.569 3.533 -1.787 1.00 0.00 N ATOM 422 CD2 HIS A 31 2.036 2.498 -0.627 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.457 4.238 -1.892 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.511 3.632 -1.198 1.00 0.00 N ATOM 0 H HIS A 31 5.369 -0.198 0.944 1.00 0.00 H new ATOM 0 HA HIS A 31 6.154 2.410 0.050 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.989 1.229 -1.565 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.913 0.476 -0.405 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.460 3.768 -2.224 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.509 1.793 -0.002 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.341 5.155 -2.451 1.00 0.00 H new ATOM 432 N GLN A 32 3.675 2.132 2.224 1.00 0.00 N ATOM 433 CA GLN A 32 2.887 2.874 3.201 1.00 0.00 C ATOM 434 C GLN A 32 3.762 3.857 3.972 1.00 0.00 C ATOM 435 O GLN A 32 3.270 4.838 4.530 1.00 0.00 O ATOM 436 CB GLN A 32 2.203 1.911 4.173 1.00 0.00 C ATOM 437 CG GLN A 32 0.891 1.350 3.650 1.00 0.00 C ATOM 438 CD GLN A 32 -0.302 2.206 4.027 1.00 0.00 C ATOM 439 OE1 GLN A 32 -0.149 3.353 4.449 1.00 0.00 O ATOM 440 NE2 GLN A 32 -1.499 1.653 3.876 1.00 0.00 N ATOM 0 H GLN A 32 3.480 1.131 2.197 1.00 0.00 H new ATOM 0 HA GLN A 32 2.125 3.438 2.663 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.881 1.085 4.391 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.018 2.428 5.114 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.944 1.265 2.565 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.749 0.343 4.042 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.579 0.699 3.523 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.339 2.182 4.113 1.00 0.00 H new ATOM 449 N LYS A 33 5.063 3.588 4.000 1.00 0.00 N ATOM 450 CA LYS A 33 6.009 4.448 4.702 1.00 0.00 C ATOM 451 C LYS A 33 5.814 5.908 4.304 1.00 0.00 C ATOM 452 O LYS A 33 5.895 6.805 5.143 1.00 0.00 O ATOM 453 CB LYS A 33 7.445 4.013 4.402 1.00 0.00 C ATOM 454 CG LYS A 33 7.836 2.705 5.068 1.00 0.00 C ATOM 455 CD LYS A 33 9.286 2.348 4.786 1.00 0.00 C ATOM 456 CE LYS A 33 9.775 1.239 5.705 1.00 0.00 C ATOM 457 NZ LYS A 33 9.915 1.706 7.112 1.00 0.00 N ATOM 0 H LYS A 33 5.487 2.780 3.544 1.00 0.00 H new ATOM 0 HA LYS A 33 5.824 4.353 5.772 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.568 3.913 3.324 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.129 4.796 4.729 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.682 2.783 6.144 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.187 1.905 4.711 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.389 2.034 3.747 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.911 3.231 4.915 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.077 0.402 5.668 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.736 0.869 5.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.508 1.037 7.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.359 2.646 7.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.975 1.762 7.554 1.00 0.00 H new ATOM 471 N ILE A 34 5.557 6.137 3.020 1.00 0.00 N ATOM 472 CA ILE A 34 5.349 7.488 2.513 1.00 0.00 C ATOM 473 C ILE A 34 4.104 8.120 3.127 1.00 0.00 C ATOM 474 O ILE A 34 3.993 9.344 3.211 1.00 0.00 O ATOM 475 CB ILE A 34 5.212 7.498 0.979 1.00 0.00 C ATOM 476 CG1 ILE A 34 3.922 6.793 0.555 1.00 0.00 C ATOM 477 CG2 ILE A 34 6.421 6.835 0.336 1.00 0.00 C ATOM 478 CD1 ILE A 34 3.334 7.332 -0.730 1.00 0.00 C ATOM 0 H ILE A 34 5.488 5.405 2.313 1.00 0.00 H new ATOM 0 HA ILE A 34 6.226 8.070 2.796 1.00 0.00 H new ATOM 0 HB ILE A 34 5.166 8.533 0.640 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.122 5.728 0.435 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.185 6.891 1.352 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.310 6.849 -0.748 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.325 7.377 0.616 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.496 5.803 0.679 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.422 6.786 -0.970 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.102 8.390 -0.608 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.054 7.209 -1.539 1.00 0.00 H new ATOM 490 N HIS A 35 3.170 7.278 3.557 1.00 0.00 N ATOM 491 CA HIS A 35 1.934 7.754 4.167 1.00 0.00 C ATOM 492 C HIS A 35 2.155 8.120 5.631 1.00 0.00 C ATOM 493 O HIS A 35 2.216 9.297 5.986 1.00 0.00 O ATOM 494 CB HIS A 35 0.842 6.689 4.055 1.00 0.00 C ATOM 495 CG HIS A 35 0.242 6.589 2.686 1.00 0.00 C ATOM 496 ND1 HIS A 35 -0.733 7.450 2.227 1.00 0.00 N ATOM 497 CD2 HIS A 35 0.484 5.724 1.674 1.00 0.00 C ATOM 498 CE1 HIS A 35 -1.065 7.117 0.992 1.00 0.00 C ATOM 499 NE2 HIS A 35 -0.340 6.073 0.633 1.00 0.00 N ATOM 0 H HIS A 35 3.246 6.263 3.494 1.00 0.00 H new ATOM 0 HA HIS A 35 1.616 8.649 3.632 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.260 5.721 4.331 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.053 6.912 4.773 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.135 8.223 2.758 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.194 4.910 1.683 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.803 7.614 0.380 1.00 0.00 H new ATOM 507 N THR A 36 2.275 7.102 6.479 1.00 0.00 N ATOM 508 CA THR A 36 2.488 7.316 7.905 1.00 0.00 C ATOM 509 C THR A 36 3.576 8.356 8.148 1.00 0.00 C ATOM 510 O THR A 36 3.477 9.168 9.067 1.00 0.00 O ATOM 511 CB THR A 36 2.877 6.007 8.617 1.00 0.00 C ATOM 512 OG1 THR A 36 3.273 6.282 9.966 1.00 0.00 O ATOM 513 CG2 THR A 36 4.010 5.307 7.883 1.00 0.00 C ATOM 0 H THR A 36 2.228 6.121 6.202 1.00 0.00 H new ATOM 0 HA THR A 36 1.545 7.678 8.315 1.00 0.00 H new ATOM 0 HB THR A 36 2.008 5.349 8.621 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.517 5.444 10.412 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.267 4.385 8.405 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.695 5.073 6.866 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.882 5.961 7.851 1.00 0.00 H new ATOM 521 N GLY A 37 4.614 8.326 7.318 1.00 0.00 N ATOM 522 CA GLY A 37 5.705 9.272 7.460 1.00 0.00 C ATOM 523 C GLY A 37 6.036 9.562 8.910 1.00 0.00 C ATOM 524 O GLY A 37 5.952 8.677 9.761 1.00 0.00 O ATOM 0 H GLY A 37 4.719 7.663 6.550 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.590 8.879 6.960 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.442 10.203 6.957 1.00 0.00 H new ATOM 528 N GLU A 38 6.415 10.804 9.193 1.00 0.00 N ATOM 529 CA GLU A 38 6.763 11.206 10.550 1.00 0.00 C ATOM 530 C GLU A 38 5.923 12.401 10.996 1.00 0.00 C ATOM 531 O GLU A 38 5.431 13.171 10.171 1.00 0.00 O ATOM 532 CB GLU A 38 8.250 11.554 10.638 1.00 0.00 C ATOM 533 CG GLU A 38 9.165 10.442 10.152 1.00 0.00 C ATOM 534 CD GLU A 38 10.464 10.966 9.572 1.00 0.00 C ATOM 535 OE1 GLU A 38 10.921 12.039 10.018 1.00 0.00 O ATOM 536 OE2 GLU A 38 11.022 10.305 8.672 1.00 0.00 O ATOM 0 H GLU A 38 6.489 11.549 8.500 1.00 0.00 H new ATOM 0 HA GLU A 38 6.554 10.368 11.214 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.440 12.452 10.050 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.498 11.792 11.672 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.387 9.771 10.982 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.645 9.854 9.396 1.00 0.00 H new ATOM 543 N LYS A 39 5.764 12.548 12.307 1.00 0.00 N ATOM 544 CA LYS A 39 4.985 13.647 12.864 1.00 0.00 C ATOM 545 C LYS A 39 5.755 14.349 13.979 1.00 0.00 C ATOM 546 O LYS A 39 6.479 13.724 14.754 1.00 0.00 O ATOM 547 CB LYS A 39 3.647 13.131 13.401 1.00 0.00 C ATOM 548 CG LYS A 39 3.792 12.046 14.453 1.00 0.00 C ATOM 549 CD LYS A 39 3.871 12.633 15.853 1.00 0.00 C ATOM 550 CE LYS A 39 4.658 11.732 16.792 1.00 0.00 C ATOM 551 NZ LYS A 39 3.823 10.617 17.320 1.00 0.00 N ATOM 0 H LYS A 39 6.164 11.920 13.003 1.00 0.00 H new ATOM 0 HA LYS A 39 4.797 14.366 12.067 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.090 13.966 13.826 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.057 12.744 12.571 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.945 11.363 14.391 1.00 0.00 H new ATOM 0 HG3 LYS A 39 4.689 11.461 14.252 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.341 13.615 15.811 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.864 12.778 16.245 1.00 0.00 H new ATOM 0 HE2 LYS A 39 5.520 11.322 16.265 1.00 0.00 H new ATOM 0 HE3 LYS A 39 5.044 12.322 17.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.395 10.026 17.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 3.014 11.007 17.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 3.476 10.039 16.529 1.00 0.00 H new ATOM 565 N PRO A 40 5.595 15.678 14.064 1.00 0.00 N ATOM 566 CA PRO A 40 6.266 16.492 15.081 1.00 0.00 C ATOM 567 C PRO A 40 5.717 16.238 16.481 1.00 0.00 C ATOM 568 O PRO A 40 4.505 16.155 16.678 1.00 0.00 O ATOM 569 CB PRO A 40 5.965 17.927 14.642 1.00 0.00 C ATOM 570 CG PRO A 40 4.704 17.826 13.856 1.00 0.00 C ATOM 571 CD PRO A 40 4.747 16.487 13.173 1.00 0.00 C ATOM 0 HA PRO A 40 7.330 16.266 15.147 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.844 18.587 15.501 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.776 18.335 14.039 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.832 17.905 14.505 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.633 18.634 13.127 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.751 16.058 13.067 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.171 16.560 12.171 1.00 0.00 H new ATOM 579 N SER A 41 6.617 16.116 17.452 1.00 0.00 N ATOM 580 CA SER A 41 6.223 15.868 18.833 1.00 0.00 C ATOM 581 C SER A 41 6.223 17.164 19.639 1.00 0.00 C ATOM 582 O SER A 41 7.142 17.426 20.414 1.00 0.00 O ATOM 583 CB SER A 41 7.166 14.852 19.480 1.00 0.00 C ATOM 584 OG SER A 41 6.625 14.355 20.693 1.00 0.00 O ATOM 0 H SER A 41 7.624 16.185 17.307 1.00 0.00 H new ATOM 0 HA SER A 41 5.211 15.463 18.829 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.343 14.026 18.792 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.132 15.319 19.673 1.00 0.00 H new ATOM 0 HG SER A 41 7.245 13.706 21.086 1.00 0.00 H new ATOM 590 N GLY A 42 5.184 17.971 19.450 1.00 0.00 N ATOM 591 CA GLY A 42 5.083 19.230 20.165 1.00 0.00 C ATOM 592 C GLY A 42 5.404 20.423 19.287 1.00 0.00 C ATOM 593 O GLY A 42 5.321 20.358 18.060 1.00 0.00 O ATOM 0 H GLY A 42 4.410 17.776 18.815 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.074 19.338 20.564 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.763 19.216 21.017 1.00 0.00 H new ATOM 597 N PRO A 43 5.779 21.545 19.920 1.00 0.00 N ATOM 598 CA PRO A 43 6.121 22.779 19.207 1.00 0.00 C ATOM 599 C PRO A 43 7.430 22.660 18.435 1.00 0.00 C ATOM 600 O PRO A 43 7.833 23.586 17.731 1.00 0.00 O ATOM 601 CB PRO A 43 6.254 23.811 20.330 1.00 0.00 C ATOM 602 CG PRO A 43 6.602 23.014 21.539 1.00 0.00 C ATOM 603 CD PRO A 43 5.900 21.693 21.380 1.00 0.00 C ATOM 0 HA PRO A 43 5.373 23.037 18.458 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.028 24.545 20.104 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.324 24.362 20.473 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.680 22.876 21.618 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.278 23.521 22.448 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.474 20.877 21.820 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.924 21.695 21.866 1.00 0.00 H new ATOM 611 N SER A 44 8.090 21.514 18.572 1.00 0.00 N ATOM 612 CA SER A 44 9.357 21.276 17.890 1.00 0.00 C ATOM 613 C SER A 44 9.123 20.707 16.494 1.00 0.00 C ATOM 614 O SER A 44 8.280 19.831 16.302 1.00 0.00 O ATOM 615 CB SER A 44 10.227 20.317 18.705 1.00 0.00 C ATOM 616 OG SER A 44 11.279 19.788 17.917 1.00 0.00 O ATOM 0 H SER A 44 7.769 20.736 19.149 1.00 0.00 H new ATOM 0 HA SER A 44 9.874 22.230 17.793 1.00 0.00 H new ATOM 0 HB2 SER A 44 10.642 20.840 19.567 1.00 0.00 H new ATOM 0 HB3 SER A 44 9.613 19.503 19.091 1.00 0.00 H new ATOM 0 HG SER A 44 11.821 19.180 18.461 1.00 0.00 H new ATOM 622 N SER A 45 9.876 21.212 15.522 1.00 0.00 N ATOM 623 CA SER A 45 9.749 20.758 14.142 1.00 0.00 C ATOM 624 C SER A 45 11.053 20.136 13.652 1.00 0.00 C ATOM 625 O SER A 45 11.498 20.398 12.536 1.00 0.00 O ATOM 626 CB SER A 45 9.354 21.924 13.233 1.00 0.00 C ATOM 627 OG SER A 45 8.683 21.462 12.074 1.00 0.00 O ATOM 0 H SER A 45 10.580 21.936 15.665 1.00 0.00 H new ATOM 0 HA SER A 45 8.968 19.998 14.106 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.710 22.613 13.779 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.245 22.481 12.943 1.00 0.00 H new ATOM 0 HG SER A 45 8.440 22.226 11.510 1.00 0.00 H new ATOM 633 N GLY A 46 11.662 19.311 14.498 1.00 0.00 N ATOM 634 CA GLY A 46 12.910 18.664 14.135 1.00 0.00 C ATOM 635 C GLY A 46 14.108 19.574 14.315 1.00 0.00 C ATOM 636 O GLY A 46 13.933 20.790 14.380 1.00 0.00 O ATOM 0 H GLY A 46 11.314 19.079 15.428 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.042 17.769 14.744 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.858 18.338 13.096 1.00 0.00 H new TER 640 GLY A 46 HETATM 641 ZN ZN A 201 -0.116 4.377 -0.551 1.00 0.00 ZN