USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 307 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+ 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= -0.166 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 51:sc= 1.16 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+ -158:sc= -0.0549 (180deg=-0.372) USER MOD Single : A 24 GLN : amide:sc= -0.115 K(o=-0.11,f=-1.3!) USER MOD Single : A 25 LYS NZ :NH3+ -140:sc= -0.0653 (180deg=-0.251) USER MOD Single : A 27 ASN :FLIP amide:sc= -0.514 F(o=-1.5,f=-0.51) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 32 GLN : amide:sc= -0.45 K(o=-0.45,f=-1.8!) USER MOD Single : A 36 THR OG1 : rot 43:sc= 0.755 USER MOD Single : A 39 LYS NZ :NH3+ -158:sc= -0.0685 (180deg=-0.375) 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 -18.536 -3.104 8.631 1.00 0.00 N ATOM 2 CA GLY A 1 -19.275 -2.379 7.614 1.00 0.00 C ATOM 3 C GLY A 1 -19.201 -3.048 6.256 1.00 0.00 C ATOM 4 O GLY A 1 -18.115 -3.352 5.764 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.618 -2.606 9.541 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.925 -4.064 8.725 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.534 -3.162 8.357 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.318 -2.295 7.918 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.883 -1.365 7.538 1.00 0.00 H new ATOM 8 N SER A 2 -20.361 -3.280 5.648 1.00 0.00 N ATOM 9 CA SER A 2 -20.423 -3.923 4.341 1.00 0.00 C ATOM 10 C SER A 2 -21.851 -3.922 3.803 1.00 0.00 C ATOM 11 O SER A 2 -22.800 -4.213 4.531 1.00 0.00 O ATOM 12 CB SER A 2 -19.900 -5.358 4.429 1.00 0.00 C ATOM 13 OG SER A 2 -20.545 -6.072 5.469 1.00 0.00 O ATOM 0 H SER A 2 -21.270 -3.032 6.040 1.00 0.00 H new ATOM 0 HA SER A 2 -19.794 -3.357 3.655 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.063 -5.867 3.479 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.824 -5.346 4.604 1.00 0.00 H new ATOM 0 HG SER A 2 -20.195 -6.987 5.504 1.00 0.00 H new ATOM 19 N SER A 3 -21.995 -3.592 2.523 1.00 0.00 N ATOM 20 CA SER A 3 -23.306 -3.549 1.888 1.00 0.00 C ATOM 21 C SER A 3 -23.857 -4.957 1.682 1.00 0.00 C ATOM 22 O SER A 3 -24.969 -5.269 2.105 1.00 0.00 O ATOM 23 CB SER A 3 -23.222 -2.822 0.544 1.00 0.00 C ATOM 24 OG SER A 3 -22.314 -3.469 -0.330 1.00 0.00 O ATOM 0 H SER A 3 -21.219 -3.351 1.906 1.00 0.00 H new ATOM 0 HA SER A 3 -23.983 -3.005 2.547 1.00 0.00 H new ATOM 0 HB2 SER A 3 -24.210 -2.785 0.085 1.00 0.00 H new ATOM 0 HB3 SER A 3 -22.906 -1.791 0.704 1.00 0.00 H new ATOM 0 HG SER A 3 -22.280 -2.986 -1.182 1.00 0.00 H new ATOM 30 N GLY A 4 -23.068 -5.805 1.029 1.00 0.00 N ATOM 31 CA GLY A 4 -23.492 -7.170 0.778 1.00 0.00 C ATOM 32 C GLY A 4 -22.359 -8.048 0.285 1.00 0.00 C ATOM 33 O GLY A 4 -22.440 -8.628 -0.798 1.00 0.00 O ATOM 0 H GLY A 4 -22.143 -5.571 0.669 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -23.903 -7.594 1.694 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -24.294 -7.168 0.040 1.00 0.00 H new ATOM 37 N SER A 5 -21.300 -8.146 1.081 1.00 0.00 N ATOM 38 CA SER A 5 -20.143 -8.956 0.718 1.00 0.00 C ATOM 39 C SER A 5 -19.276 -9.245 1.940 1.00 0.00 C ATOM 40 O SER A 5 -19.240 -8.461 2.889 1.00 0.00 O ATOM 41 CB SER A 5 -19.313 -8.245 -0.353 1.00 0.00 C ATOM 42 OG SER A 5 -18.883 -6.972 0.096 1.00 0.00 O ATOM 0 H SER A 5 -21.219 -7.675 1.982 1.00 0.00 H new ATOM 0 HA SER A 5 -20.505 -9.904 0.319 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.447 -8.855 -0.610 1.00 0.00 H new ATOM 0 HB3 SER A 5 -19.905 -8.133 -1.261 1.00 0.00 H new ATOM 0 HG SER A 5 -18.353 -6.539 -0.606 1.00 0.00 H new ATOM 48 N SER A 6 -18.579 -10.376 1.909 1.00 0.00 N ATOM 49 CA SER A 6 -17.715 -10.773 3.015 1.00 0.00 C ATOM 50 C SER A 6 -16.262 -10.406 2.728 1.00 0.00 C ATOM 51 O SER A 6 -15.544 -11.147 2.058 1.00 0.00 O ATOM 52 CB SER A 6 -17.834 -12.277 3.268 1.00 0.00 C ATOM 53 OG SER A 6 -17.344 -13.020 2.165 1.00 0.00 O ATOM 0 H SER A 6 -18.596 -11.034 1.130 1.00 0.00 H new ATOM 0 HA SER A 6 -18.037 -10.236 3.907 1.00 0.00 H new ATOM 0 HB2 SER A 6 -17.277 -12.543 4.166 1.00 0.00 H new ATOM 0 HB3 SER A 6 -18.877 -12.537 3.451 1.00 0.00 H new ATOM 0 HG SER A 6 -16.450 -12.698 1.925 1.00 0.00 H new ATOM 59 N GLY A 7 -15.836 -9.256 3.240 1.00 0.00 N ATOM 60 CA GLY A 7 -14.472 -8.810 3.028 1.00 0.00 C ATOM 61 C GLY A 7 -14.348 -7.856 1.856 1.00 0.00 C ATOM 62 O GLY A 7 -15.049 -7.999 0.853 1.00 0.00 O ATOM 0 H GLY A 7 -16.411 -8.625 3.798 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.109 -8.320 3.931 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.833 -9.676 2.857 1.00 0.00 H new ATOM 66 N THR A 8 -13.456 -6.879 1.982 1.00 0.00 N ATOM 67 CA THR A 8 -13.245 -5.897 0.926 1.00 0.00 C ATOM 68 C THR A 8 -13.206 -6.562 -0.445 1.00 0.00 C ATOM 69 O THR A 8 -13.914 -6.154 -1.365 1.00 0.00 O ATOM 70 CB THR A 8 -11.937 -5.113 1.141 1.00 0.00 C ATOM 71 OG1 THR A 8 -11.887 -4.599 2.477 1.00 0.00 O ATOM 72 CG2 THR A 8 -11.823 -3.967 0.147 1.00 0.00 C ATOM 0 H THR A 8 -12.868 -6.747 2.805 1.00 0.00 H new ATOM 0 HA THR A 8 -14.086 -5.205 0.967 1.00 0.00 H new ATOM 0 HB THR A 8 -11.101 -5.795 0.983 1.00 0.00 H new ATOM 0 HG1 THR A 8 -11.051 -4.103 2.606 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.891 -3.428 0.318 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.831 -4.364 -0.868 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.665 -3.287 0.278 1.00 0.00 H new ATOM 80 N GLY A 9 -12.374 -7.591 -0.575 1.00 0.00 N ATOM 81 CA GLY A 9 -12.259 -8.298 -1.837 1.00 0.00 C ATOM 82 C GLY A 9 -10.835 -8.722 -2.136 1.00 0.00 C ATOM 83 O GLY A 9 -10.025 -8.886 -1.224 1.00 0.00 O ATOM 0 H GLY A 9 -11.777 -7.948 0.172 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.900 -9.179 -1.816 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.621 -7.659 -2.642 1.00 0.00 H new ATOM 87 N GLU A 10 -10.529 -8.902 -3.417 1.00 0.00 N ATOM 88 CA GLU A 10 -9.193 -9.312 -3.833 1.00 0.00 C ATOM 89 C GLU A 10 -8.438 -8.148 -4.467 1.00 0.00 C ATOM 90 O GLU A 10 -9.041 -7.172 -4.914 1.00 0.00 O ATOM 91 CB GLU A 10 -9.278 -10.478 -4.821 1.00 0.00 C ATOM 92 CG GLU A 10 -9.324 -11.841 -4.152 1.00 0.00 C ATOM 93 CD GLU A 10 -10.594 -12.056 -3.352 1.00 0.00 C ATOM 94 OE1 GLU A 10 -10.689 -11.513 -2.231 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.493 -12.766 -3.847 1.00 0.00 O ATOM 0 H GLU A 10 -11.188 -8.770 -4.184 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.648 -9.635 -2.946 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.168 -10.356 -5.439 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.418 -10.440 -5.490 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.242 -12.618 -4.912 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.462 -11.948 -3.494 1.00 0.00 H new ATOM 102 N LYS A 11 -7.114 -8.257 -4.501 1.00 0.00 N ATOM 103 CA LYS A 11 -6.275 -7.214 -5.080 1.00 0.00 C ATOM 104 C LYS A 11 -5.522 -7.737 -6.299 1.00 0.00 C ATOM 105 O LYS A 11 -4.595 -8.539 -6.189 1.00 0.00 O ATOM 106 CB LYS A 11 -5.282 -6.694 -4.039 1.00 0.00 C ATOM 107 CG LYS A 11 -5.935 -6.270 -2.734 1.00 0.00 C ATOM 108 CD LYS A 11 -4.981 -6.416 -1.560 1.00 0.00 C ATOM 109 CE LYS A 11 -5.434 -5.588 -0.368 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.482 -5.691 0.773 1.00 0.00 N ATOM 0 H LYS A 11 -6.599 -9.057 -4.134 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.922 -6.396 -5.397 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.546 -7.471 -3.832 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.741 -5.845 -4.457 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.263 -5.233 -2.810 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.825 -6.874 -2.558 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.915 -7.465 -1.272 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.981 -6.105 -1.862 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.531 -4.544 -0.667 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.421 -5.921 -0.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.826 -5.113 1.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.408 -6.683 1.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.546 -5.349 0.476 1.00 0.00 H new ATOM 124 N PRO A 12 -5.927 -7.272 -7.490 1.00 0.00 N ATOM 125 CA PRO A 12 -5.303 -7.678 -8.753 1.00 0.00 C ATOM 126 C PRO A 12 -3.891 -7.122 -8.906 1.00 0.00 C ATOM 127 O PRO A 12 -3.028 -7.752 -9.518 1.00 0.00 O ATOM 128 CB PRO A 12 -6.230 -7.082 -9.815 1.00 0.00 C ATOM 129 CG PRO A 12 -6.884 -5.925 -9.142 1.00 0.00 C ATOM 130 CD PRO A 12 -7.026 -6.314 -7.696 1.00 0.00 C ATOM 0 HA PRO A 12 -5.192 -8.760 -8.824 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.671 -6.764 -10.695 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.966 -7.812 -10.152 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.283 -5.022 -9.246 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.856 -5.713 -9.587 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.935 -5.451 -7.037 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.997 -6.767 -7.495 1.00 0.00 H new ATOM 138 N TYR A 13 -3.663 -5.939 -8.347 1.00 0.00 N ATOM 139 CA TYR A 13 -2.356 -5.297 -8.424 1.00 0.00 C ATOM 140 C TYR A 13 -1.413 -5.851 -7.359 1.00 0.00 C ATOM 141 O TYR A 13 -1.715 -5.811 -6.166 1.00 0.00 O ATOM 142 CB TYR A 13 -2.497 -3.783 -8.258 1.00 0.00 C ATOM 143 CG TYR A 13 -3.622 -3.187 -9.074 1.00 0.00 C ATOM 144 CD1 TYR A 13 -3.403 -2.737 -10.370 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.903 -3.073 -8.549 1.00 0.00 C ATOM 146 CE1 TYR A 13 -4.427 -2.191 -11.119 1.00 0.00 C ATOM 147 CE2 TYR A 13 -5.933 -2.530 -9.291 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.691 -2.090 -10.576 1.00 0.00 C ATOM 149 OH TYR A 13 -6.714 -1.547 -11.318 1.00 0.00 O ATOM 0 H TYR A 13 -4.366 -5.405 -7.836 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.932 -5.510 -9.405 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.663 -3.555 -7.205 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.560 -3.306 -8.544 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.415 -2.815 -10.799 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.097 -3.415 -7.543 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.239 -1.845 -12.125 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.923 -2.450 -8.868 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.539 -1.550 -10.789 1.00 0.00 H new ATOM 159 N ARG A 14 -0.271 -6.366 -7.800 1.00 0.00 N ATOM 160 CA ARG A 14 0.716 -6.929 -6.886 1.00 0.00 C ATOM 161 C ARG A 14 2.104 -6.362 -7.169 1.00 0.00 C ATOM 162 O ARG A 14 2.631 -6.504 -8.273 1.00 0.00 O ATOM 163 CB ARG A 14 0.742 -8.454 -7.005 1.00 0.00 C ATOM 164 CG ARG A 14 1.118 -9.159 -5.713 1.00 0.00 C ATOM 165 CD ARG A 14 1.030 -10.671 -5.857 1.00 0.00 C ATOM 166 NE ARG A 14 2.025 -11.190 -6.792 1.00 0.00 N ATOM 167 CZ ARG A 14 2.445 -12.450 -6.793 1.00 0.00 C ATOM 168 NH1 ARG A 14 1.959 -13.315 -5.913 1.00 0.00 N ATOM 169 NH2 ARG A 14 3.353 -12.847 -7.675 1.00 0.00 N ATOM 0 H ARG A 14 -0.006 -6.405 -8.784 1.00 0.00 H new ATOM 0 HA ARG A 14 0.431 -6.656 -5.870 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.240 -8.802 -7.326 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.451 -8.737 -7.783 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.131 -8.878 -5.426 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.457 -8.830 -4.912 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.171 -11.137 -4.882 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.032 -10.945 -6.200 1.00 0.00 H new ATOM 0 HE ARG A 14 2.419 -10.550 -7.482 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.261 -13.013 -5.233 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.283 -14.282 -5.916 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.729 -12.184 -8.353 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.675 -13.815 -7.675 1.00 0.00 H new ATOM 183 N CYS A 15 2.692 -5.719 -6.165 1.00 0.00 N ATOM 184 CA CYS A 15 4.018 -5.130 -6.305 1.00 0.00 C ATOM 185 C CYS A 15 4.995 -6.129 -6.919 1.00 0.00 C ATOM 186 O CYS A 15 4.813 -7.340 -6.806 1.00 0.00 O ATOM 187 CB CYS A 15 4.537 -4.662 -4.944 1.00 0.00 C ATOM 188 SG CYS A 15 6.321 -4.294 -4.916 1.00 0.00 S ATOM 0 H CYS A 15 2.270 -5.593 -5.245 1.00 0.00 H new ATOM 0 HA CYS A 15 3.938 -4.271 -6.971 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.988 -3.769 -4.645 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.324 -5.431 -4.202 1.00 0.00 H new ATOM 193 N GLY A 16 6.032 -5.610 -7.569 1.00 0.00 N ATOM 194 CA GLY A 16 7.023 -6.469 -8.191 1.00 0.00 C ATOM 195 C GLY A 16 8.275 -6.615 -7.349 1.00 0.00 C ATOM 196 O GLY A 16 8.921 -7.662 -7.363 1.00 0.00 O ATOM 0 H GLY A 16 6.204 -4.610 -7.676 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.588 -7.454 -8.364 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.290 -6.063 -9.166 1.00 0.00 H new ATOM 200 N GLU A 17 8.618 -5.561 -6.616 1.00 0.00 N ATOM 201 CA GLU A 17 9.803 -5.576 -5.766 1.00 0.00 C ATOM 202 C GLU A 17 9.679 -6.639 -4.678 1.00 0.00 C ATOM 203 O GLU A 17 10.399 -7.638 -4.686 1.00 0.00 O ATOM 204 CB GLU A 17 10.019 -4.202 -5.129 1.00 0.00 C ATOM 205 CG GLU A 17 11.479 -3.877 -4.861 1.00 0.00 C ATOM 206 CD GLU A 17 12.320 -3.891 -6.122 1.00 0.00 C ATOM 207 OE1 GLU A 17 11.786 -3.537 -7.195 1.00 0.00 O ATOM 208 OE2 GLU A 17 13.512 -4.254 -6.037 1.00 0.00 O ATOM 0 H GLU A 17 8.093 -4.687 -6.593 1.00 0.00 H new ATOM 0 HA GLU A 17 10.663 -5.818 -6.390 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.600 -3.438 -5.783 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.467 -4.155 -4.190 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.549 -2.895 -4.393 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.884 -4.598 -4.151 1.00 0.00 H new ATOM 215 N CYS A 18 8.761 -6.417 -3.744 1.00 0.00 N ATOM 216 CA CYS A 18 8.542 -7.353 -2.648 1.00 0.00 C ATOM 217 C CYS A 18 7.467 -8.374 -3.012 1.00 0.00 C ATOM 218 O CYS A 18 7.612 -9.566 -2.744 1.00 0.00 O ATOM 219 CB CYS A 18 8.138 -6.601 -1.379 1.00 0.00 C ATOM 220 SG CYS A 18 6.593 -5.648 -1.540 1.00 0.00 S ATOM 0 H CYS A 18 8.156 -5.596 -3.724 1.00 0.00 H new ATOM 0 HA CYS A 18 9.476 -7.884 -2.465 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.028 -7.317 -0.565 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.944 -5.922 -1.100 1.00 0.00 H new ATOM 225 N GLY A 19 6.388 -7.896 -3.625 1.00 0.00 N ATOM 226 CA GLY A 19 5.305 -8.779 -4.015 1.00 0.00 C ATOM 227 C GLY A 19 4.006 -8.453 -3.304 1.00 0.00 C ATOM 228 O GLY A 19 3.086 -9.271 -3.269 1.00 0.00 O ATOM 0 H GLY A 19 6.245 -6.913 -3.858 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.153 -8.709 -5.092 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.585 -9.810 -3.799 1.00 0.00 H new ATOM 232 N LYS A 20 3.930 -7.255 -2.734 1.00 0.00 N ATOM 233 CA LYS A 20 2.735 -6.822 -2.020 1.00 0.00 C ATOM 234 C LYS A 20 1.529 -6.778 -2.953 1.00 0.00 C ATOM 235 O LYS A 20 1.617 -7.172 -4.115 1.00 0.00 O ATOM 236 CB LYS A 20 2.961 -5.443 -1.395 1.00 0.00 C ATOM 237 CG LYS A 20 3.461 -5.499 0.038 1.00 0.00 C ATOM 238 CD LYS A 20 3.011 -4.285 0.833 1.00 0.00 C ATOM 239 CE LYS A 20 3.117 -4.529 2.331 1.00 0.00 C ATOM 240 NZ LYS A 20 2.138 -5.550 2.797 1.00 0.00 N ATOM 0 H LYS A 20 4.682 -6.567 -2.753 1.00 0.00 H new ATOM 0 HA LYS A 20 2.533 -7.544 -1.229 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.681 -4.892 -2.001 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.026 -4.883 -1.423 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.093 -6.406 0.518 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.550 -5.555 0.043 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.620 -3.423 0.560 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.980 -4.041 0.575 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.128 -4.857 2.575 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.948 -3.594 2.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.970 -5.430 3.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.242 -5.432 2.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.517 -6.502 2.618 1.00 0.00 H new ATOM 254 N ALA A 21 0.404 -6.294 -2.436 1.00 0.00 N ATOM 255 CA ALA A 21 -0.818 -6.195 -3.224 1.00 0.00 C ATOM 256 C ALA A 21 -1.689 -5.040 -2.743 1.00 0.00 C ATOM 257 O ALA A 21 -1.546 -4.569 -1.615 1.00 0.00 O ATOM 258 CB ALA A 21 -1.592 -7.503 -3.164 1.00 0.00 C ATOM 0 H ALA A 21 0.314 -5.964 -1.475 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.539 -5.998 -4.259 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.502 -7.415 -3.757 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.976 -8.309 -3.563 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.853 -7.724 -2.129 1.00 0.00 H new ATOM 264 N PHE A 22 -2.592 -4.587 -3.606 1.00 0.00 N ATOM 265 CA PHE A 22 -3.486 -3.485 -3.270 1.00 0.00 C ATOM 266 C PHE A 22 -4.711 -3.480 -4.180 1.00 0.00 C ATOM 267 O PHE A 22 -4.618 -3.799 -5.365 1.00 0.00 O ATOM 268 CB PHE A 22 -2.749 -2.149 -3.382 1.00 0.00 C ATOM 269 CG PHE A 22 -1.475 -2.099 -2.587 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.322 -2.702 -3.062 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.432 -1.448 -1.365 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.851 -2.657 -2.333 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.261 -1.399 -0.631 1.00 0.00 C ATOM 274 CZ PHE A 22 0.881 -2.006 -1.115 1.00 0.00 C ATOM 0 H PHE A 22 -2.724 -4.966 -4.544 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.820 -3.623 -2.242 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.522 -1.955 -4.430 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.409 -1.350 -3.046 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.340 -3.213 -4.013 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.323 -0.973 -0.981 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.743 -3.130 -2.715 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.240 -0.887 0.320 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.796 -1.972 -0.542 1.00 0.00 H new ATOM 284 N ALA A 23 -5.858 -3.117 -3.616 1.00 0.00 N ATOM 285 CA ALA A 23 -7.101 -3.070 -4.376 1.00 0.00 C ATOM 286 C ALA A 23 -7.070 -1.951 -5.411 1.00 0.00 C ATOM 287 O ALA A 23 -7.597 -2.098 -6.513 1.00 0.00 O ATOM 288 CB ALA A 23 -8.286 -2.891 -3.438 1.00 0.00 C ATOM 0 H ALA A 23 -5.952 -2.851 -2.636 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.210 -4.016 -4.906 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.208 -2.857 -4.019 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.327 -3.727 -2.740 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.173 -1.960 -2.883 1.00 0.00 H new ATOM 294 N GLN A 24 -6.449 -0.833 -5.048 1.00 0.00 N ATOM 295 CA GLN A 24 -6.351 0.312 -5.946 1.00 0.00 C ATOM 296 C GLN A 24 -4.894 0.636 -6.257 1.00 0.00 C ATOM 297 O GLN A 24 -4.025 0.536 -5.390 1.00 0.00 O ATOM 298 CB GLN A 24 -7.037 1.532 -5.329 1.00 0.00 C ATOM 299 CG GLN A 24 -8.551 1.510 -5.460 1.00 0.00 C ATOM 300 CD GLN A 24 -9.229 0.819 -4.293 1.00 0.00 C ATOM 301 OE1 GLN A 24 -8.750 0.877 -3.160 1.00 0.00 O ATOM 302 NE2 GLN A 24 -10.349 0.160 -4.564 1.00 0.00 N ATOM 0 H GLN A 24 -6.007 -0.696 -4.139 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.854 0.055 -6.878 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.773 1.592 -4.273 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.653 2.434 -5.805 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.920 2.533 -5.536 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.824 1.003 -6.386 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.710 0.138 -5.518 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.849 -0.325 -3.818 1.00 0.00 H new ATOM 311 N LYS A 25 -4.632 1.025 -7.500 1.00 0.00 N ATOM 312 CA LYS A 25 -3.279 1.365 -7.927 1.00 0.00 C ATOM 313 C LYS A 25 -2.694 2.468 -7.051 1.00 0.00 C ATOM 314 O LYS A 25 -1.607 2.319 -6.493 1.00 0.00 O ATOM 315 CB LYS A 25 -3.281 1.810 -9.392 1.00 0.00 C ATOM 316 CG LYS A 25 -3.073 0.669 -10.373 1.00 0.00 C ATOM 317 CD LYS A 25 -1.702 0.036 -10.210 1.00 0.00 C ATOM 318 CE LYS A 25 -0.601 1.085 -10.203 1.00 0.00 C ATOM 319 NZ LYS A 25 -0.684 1.984 -11.388 1.00 0.00 N ATOM 0 H LYS A 25 -5.339 1.113 -8.230 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.658 0.475 -7.825 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.229 2.300 -9.613 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.496 2.552 -9.539 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.844 -0.087 -10.222 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.185 1.039 -11.392 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.671 -0.532 -9.280 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.528 -0.671 -11.021 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.671 1.678 -9.291 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.371 0.592 -10.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.274 2.179 -11.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.243 1.524 -12.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.140 2.878 -11.115 1.00 0.00 H new ATOM 333 N ALA A 26 -3.422 3.574 -6.934 1.00 0.00 N ATOM 334 CA ALA A 26 -2.976 4.700 -6.123 1.00 0.00 C ATOM 335 C ALA A 26 -2.373 4.223 -4.806 1.00 0.00 C ATOM 336 O ALA A 26 -1.449 4.839 -4.276 1.00 0.00 O ATOM 337 CB ALA A 26 -4.133 5.653 -5.861 1.00 0.00 C ATOM 0 H ALA A 26 -4.323 3.714 -7.391 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.201 5.230 -6.677 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.785 6.489 -5.254 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.517 6.028 -6.810 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.926 5.125 -5.331 1.00 0.00 H new ATOM 343 N ASN A 27 -2.903 3.123 -4.282 1.00 0.00 N ATOM 344 CA ASN A 27 -2.418 2.564 -3.025 1.00 0.00 C ATOM 345 C ASN A 27 -1.099 1.825 -3.232 1.00 0.00 C ATOM 346 O ASN A 27 -0.233 1.820 -2.355 1.00 0.00 O ATOM 347 CB ASN A 27 -3.459 1.615 -2.429 1.00 0.00 C ATOM 348 CG ASN A 27 -3.369 1.534 -0.917 1.00 0.00 C ATOM 349 OD1 ASN A 27 -2.178 1.240 -0.410 1.00 0.00 O flip ATOM 350 ND2 ASN A 27 -4.360 1.734 -0.214 1.00 0.00 N flip ATOM 0 H ASN A 27 -3.669 2.601 -4.708 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.248 3.387 -2.331 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.457 1.949 -2.713 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.324 0.620 -2.852 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.256 1.957 -0.647 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.285 1.676 0.802 1.00 0.00 H new ATOM 357 N LEU A 28 -0.953 1.202 -4.396 1.00 0.00 N ATOM 358 CA LEU A 28 0.261 0.460 -4.719 1.00 0.00 C ATOM 359 C LEU A 28 1.389 1.407 -5.117 1.00 0.00 C ATOM 360 O LEU A 28 2.501 1.318 -4.596 1.00 0.00 O ATOM 361 CB LEU A 28 -0.011 -0.532 -5.851 1.00 0.00 C ATOM 362 CG LEU A 28 1.201 -0.942 -6.689 1.00 0.00 C ATOM 363 CD1 LEU A 28 2.115 -1.860 -5.893 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.754 -1.618 -7.977 1.00 0.00 C ATOM 0 H LEU A 28 -1.660 1.196 -5.132 1.00 0.00 H new ATOM 0 HA LEU A 28 0.570 -0.089 -3.829 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.452 -1.432 -5.421 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.758 -0.098 -6.516 1.00 0.00 H new ATOM 0 HG LEU A 28 1.760 -0.043 -6.948 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.972 -2.141 -6.506 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.463 -1.342 -4.999 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.567 -2.756 -5.603 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.629 -1.903 -8.561 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.172 -2.508 -7.738 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.140 -0.928 -8.556 1.00 0.00 H new ATOM 376 N THR A 29 1.094 2.315 -6.042 1.00 0.00 N ATOM 377 CA THR A 29 2.082 3.279 -6.508 1.00 0.00 C ATOM 378 C THR A 29 2.781 3.961 -5.338 1.00 0.00 C ATOM 379 O THR A 29 4.003 4.101 -5.330 1.00 0.00 O ATOM 380 CB THR A 29 1.438 4.354 -7.404 1.00 0.00 C ATOM 381 OG1 THR A 29 0.922 3.754 -8.597 1.00 0.00 O ATOM 382 CG2 THR A 29 2.449 5.431 -7.768 1.00 0.00 C ATOM 0 H THR A 29 0.178 2.403 -6.483 1.00 0.00 H new ATOM 0 HA THR A 29 2.816 2.722 -7.090 1.00 0.00 H new ATOM 0 HB THR A 29 0.622 4.816 -6.849 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.513 4.444 -9.160 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.972 6.179 -8.401 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.817 5.906 -6.859 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.283 4.980 -8.305 1.00 0.00 H new ATOM 390 N GLN A 30 1.997 4.382 -4.351 1.00 0.00 N ATOM 391 CA GLN A 30 2.542 5.049 -3.174 1.00 0.00 C ATOM 392 C GLN A 30 3.431 4.103 -2.375 1.00 0.00 C ATOM 393 O GLN A 30 4.386 4.531 -1.726 1.00 0.00 O ATOM 394 CB GLN A 30 1.410 5.575 -2.289 1.00 0.00 C ATOM 395 CG GLN A 30 0.696 4.485 -1.505 1.00 0.00 C ATOM 396 CD GLN A 30 -0.045 5.026 -0.298 1.00 0.00 C ATOM 397 OE1 GLN A 30 -0.714 6.057 -0.376 1.00 0.00 O ATOM 398 NE2 GLN A 30 0.069 4.331 0.827 1.00 0.00 N ATOM 0 H GLN A 30 0.983 4.273 -4.343 1.00 0.00 H new ATOM 0 HA GLN A 30 3.149 5.889 -3.512 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.816 6.307 -1.591 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.685 6.097 -2.913 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.009 3.973 -2.160 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.423 3.742 -1.177 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.634 3.482 0.847 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.408 4.646 1.672 1.00 0.00 H new ATOM 407 N HIS A 31 3.112 2.814 -2.426 1.00 0.00 N ATOM 408 CA HIS A 31 3.882 1.806 -1.706 1.00 0.00 C ATOM 409 C HIS A 31 5.266 1.635 -2.327 1.00 0.00 C ATOM 410 O HIS A 31 6.271 1.589 -1.619 1.00 0.00 O ATOM 411 CB HIS A 31 3.141 0.469 -1.708 1.00 0.00 C ATOM 412 CG HIS A 31 4.050 -0.721 -1.682 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.471 -1.321 -0.514 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.619 -1.423 -2.690 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.260 -2.339 -0.805 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.366 -2.423 -2.119 1.00 0.00 N ATOM 0 H HIS A 31 2.325 2.443 -2.959 1.00 0.00 H new ATOM 0 HA HIS A 31 4.003 2.143 -0.677 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.479 0.429 -0.843 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.510 0.414 -2.595 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.213 -1.025 0.427 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.506 -1.232 -3.747 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.738 -2.992 -0.090 1.00 0.00 H new ATOM 424 N GLN A 32 5.307 1.540 -3.652 1.00 0.00 N ATOM 425 CA GLN A 32 6.567 1.372 -4.366 1.00 0.00 C ATOM 426 C GLN A 32 7.582 2.425 -3.934 1.00 0.00 C ATOM 427 O GLN A 32 8.790 2.193 -3.982 1.00 0.00 O ATOM 428 CB GLN A 32 6.337 1.457 -5.876 1.00 0.00 C ATOM 429 CG GLN A 32 5.195 0.582 -6.368 1.00 0.00 C ATOM 430 CD GLN A 32 5.402 0.096 -7.789 1.00 0.00 C ATOM 431 OE1 GLN A 32 6.535 -0.052 -8.247 1.00 0.00 O ATOM 432 NE2 GLN A 32 4.306 -0.154 -8.494 1.00 0.00 N ATOM 0 H GLN A 32 4.483 1.576 -4.252 1.00 0.00 H new ATOM 0 HA GLN A 32 6.966 0.388 -4.121 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.132 2.493 -6.146 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.253 1.168 -6.391 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.090 -0.277 -5.706 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.262 1.143 -6.312 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.387 -0.017 -8.073 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.383 -0.483 -9.456 1.00 0.00 H new ATOM 441 N ARG A 33 7.083 3.583 -3.513 1.00 0.00 N ATOM 442 CA ARG A 33 7.947 4.672 -3.075 1.00 0.00 C ATOM 443 C ARG A 33 8.912 4.199 -1.992 1.00 0.00 C ATOM 444 O ARG A 33 9.952 4.816 -1.761 1.00 0.00 O ATOM 445 CB ARG A 33 7.107 5.838 -2.550 1.00 0.00 C ATOM 446 CG ARG A 33 6.070 6.337 -3.542 1.00 0.00 C ATOM 447 CD ARG A 33 5.765 7.812 -3.336 1.00 0.00 C ATOM 448 NE ARG A 33 6.732 8.671 -4.015 1.00 0.00 N ATOM 449 CZ ARG A 33 6.787 9.988 -3.852 1.00 0.00 C ATOM 450 NH1 ARG A 33 5.935 10.595 -3.037 1.00 0.00 N ATOM 451 NH2 ARG A 33 7.695 10.701 -4.505 1.00 0.00 N ATOM 0 H ARG A 33 6.085 3.791 -3.466 1.00 0.00 H new ATOM 0 HA ARG A 33 8.528 5.009 -3.934 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.602 5.528 -1.635 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.770 6.662 -2.285 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.431 6.178 -4.558 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.154 5.757 -3.435 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.763 8.030 -3.706 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.766 8.037 -2.269 1.00 0.00 H new ATOM 0 HE ARG A 33 7.402 8.235 -4.649 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.235 10.050 -2.533 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.980 11.607 -2.914 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.352 10.238 -5.133 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.736 11.712 -4.379 1.00 0.00 H new ATOM 465 N ILE A 34 8.560 3.101 -1.332 1.00 0.00 N ATOM 466 CA ILE A 34 9.395 2.545 -0.274 1.00 0.00 C ATOM 467 C ILE A 34 10.661 1.916 -0.847 1.00 0.00 C ATOM 468 O ILE A 34 11.728 1.972 -0.234 1.00 0.00 O ATOM 469 CB ILE A 34 8.635 1.486 0.545 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.575 0.163 -0.221 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.234 1.977 0.875 1.00 0.00 C ATOM 472 CD1 ILE A 34 7.924 -0.958 0.559 1.00 0.00 C ATOM 0 H ILE A 34 7.702 2.579 -1.511 1.00 0.00 H new ATOM 0 HA ILE A 34 9.667 3.372 0.381 1.00 0.00 H new ATOM 0 HB ILE A 34 9.170 1.319 1.480 1.00 0.00 H new ATOM 0 HG12 ILE A 34 8.026 0.315 -1.150 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.587 -0.135 -0.494 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.709 1.217 1.454 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.298 2.897 1.457 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.689 2.170 -0.049 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.916 -1.865 -0.045 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.486 -1.138 1.476 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.900 -0.680 0.810 1.00 0.00 H new ATOM 484 N HIS A 35 10.537 1.319 -2.028 1.00 0.00 N ATOM 485 CA HIS A 35 11.672 0.681 -2.685 1.00 0.00 C ATOM 486 C HIS A 35 12.527 1.712 -3.415 1.00 0.00 C ATOM 487 O HIS A 35 13.752 1.723 -3.286 1.00 0.00 O ATOM 488 CB HIS A 35 11.186 -0.384 -3.669 1.00 0.00 C ATOM 489 CG HIS A 35 10.263 -1.391 -3.055 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.635 -2.217 -2.016 1.00 0.00 N ATOM 491 CD2 HIS A 35 8.976 -1.700 -3.338 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.617 -2.993 -1.687 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.598 -2.698 -2.474 1.00 0.00 N ATOM 0 H HIS A 35 9.662 1.264 -2.550 1.00 0.00 H new ATOM 0 HA HIS A 35 12.283 0.205 -1.918 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.676 0.106 -4.499 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.049 -0.902 -4.087 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.553 -2.228 -1.571 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.361 -1.246 -4.101 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.618 -3.741 -0.908 1.00 0.00 H new ATOM 501 N THR A 36 11.873 2.579 -4.183 1.00 0.00 N ATOM 502 CA THR A 36 12.573 3.613 -4.935 1.00 0.00 C ATOM 503 C THR A 36 13.148 4.675 -4.004 1.00 0.00 C ATOM 504 O THR A 36 12.459 5.622 -3.626 1.00 0.00 O ATOM 505 CB THR A 36 11.642 4.292 -5.957 1.00 0.00 C ATOM 506 OG1 THR A 36 10.533 4.896 -5.283 1.00 0.00 O ATOM 507 CG2 THR A 36 11.135 3.286 -6.978 1.00 0.00 C ATOM 0 H THR A 36 10.860 2.585 -4.300 1.00 0.00 H new ATOM 0 HA THR A 36 13.387 3.121 -5.467 1.00 0.00 H new ATOM 0 HB THR A 36 12.211 5.061 -6.480 1.00 0.00 H new ATOM 0 HG1 THR A 36 10.850 5.350 -4.474 1.00 0.00 H new ATOM 0 HG21 THR A 36 10.479 3.788 -7.689 1.00 0.00 H new ATOM 0 HG22 THR A 36 11.981 2.849 -7.510 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.581 2.498 -6.468 1.00 0.00 H new ATOM 515 N GLY A 37 14.416 4.512 -3.639 1.00 0.00 N ATOM 516 CA GLY A 37 15.063 5.465 -2.756 1.00 0.00 C ATOM 517 C GLY A 37 15.817 4.791 -1.627 1.00 0.00 C ATOM 518 O GLY A 37 16.407 3.728 -1.816 1.00 0.00 O ATOM 0 H GLY A 37 15.007 3.737 -3.939 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.753 6.080 -3.333 1.00 0.00 H new ATOM 0 HA3 GLY A 37 14.312 6.136 -2.338 1.00 0.00 H new ATOM 522 N GLU A 38 15.798 5.411 -0.452 1.00 0.00 N ATOM 523 CA GLU A 38 16.488 4.864 0.711 1.00 0.00 C ATOM 524 C GLU A 38 15.586 3.899 1.475 1.00 0.00 C ATOM 525 O GLU A 38 14.438 4.218 1.786 1.00 0.00 O ATOM 526 CB GLU A 38 16.946 5.993 1.637 1.00 0.00 C ATOM 527 CG GLU A 38 17.998 5.563 2.646 1.00 0.00 C ATOM 528 CD GLU A 38 19.386 5.474 2.040 1.00 0.00 C ATOM 529 OE1 GLU A 38 19.671 6.242 1.097 1.00 0.00 O ATOM 530 OE2 GLU A 38 20.185 4.637 2.507 1.00 0.00 O ATOM 0 H GLU A 38 15.313 6.292 -0.280 1.00 0.00 H new ATOM 0 HA GLU A 38 17.362 4.315 0.359 1.00 0.00 H new ATOM 0 HB2 GLU A 38 17.345 6.808 1.033 1.00 0.00 H new ATOM 0 HB3 GLU A 38 16.081 6.387 2.171 1.00 0.00 H new ATOM 0 HG2 GLU A 38 18.012 6.271 3.475 1.00 0.00 H new ATOM 0 HG3 GLU A 38 17.724 4.593 3.060 1.00 0.00 H new ATOM 537 N LYS A 39 16.113 2.717 1.773 1.00 0.00 N ATOM 538 CA LYS A 39 15.359 1.703 2.501 1.00 0.00 C ATOM 539 C LYS A 39 16.058 1.337 3.806 1.00 0.00 C ATOM 540 O LYS A 39 17.275 1.462 3.942 1.00 0.00 O ATOM 541 CB LYS A 39 15.180 0.453 1.637 1.00 0.00 C ATOM 542 CG LYS A 39 16.487 -0.120 1.117 1.00 0.00 C ATOM 543 CD LYS A 39 16.914 0.551 -0.177 1.00 0.00 C ATOM 544 CE LYS A 39 16.290 -0.124 -1.388 1.00 0.00 C ATOM 545 NZ LYS A 39 16.844 -1.488 -1.610 1.00 0.00 N ATOM 0 H LYS A 39 17.061 2.437 1.521 1.00 0.00 H new ATOM 0 HA LYS A 39 14.379 2.116 2.739 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.665 -0.310 2.220 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.537 0.696 0.791 1.00 0.00 H new ATOM 0 HG2 LYS A 39 17.266 0.008 1.869 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.376 -1.192 0.953 1.00 0.00 H new ATOM 0 HD2 LYS A 39 16.625 1.602 -0.156 1.00 0.00 H new ATOM 0 HD3 LYS A 39 18.000 0.521 -0.262 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.210 -0.188 -1.252 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.464 0.487 -2.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.698 -1.765 -2.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 17.862 -1.488 -1.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 16.360 -2.165 -0.987 1.00 0.00 H new ATOM 559 N PRO A 40 15.273 0.871 4.788 1.00 0.00 N ATOM 560 CA PRO A 40 15.796 0.475 6.099 1.00 0.00 C ATOM 561 C PRO A 40 16.630 -0.800 6.029 1.00 0.00 C ATOM 562 O PRO A 40 16.564 -1.543 5.050 1.00 0.00 O ATOM 563 CB PRO A 40 14.532 0.241 6.930 1.00 0.00 C ATOM 564 CG PRO A 40 13.478 -0.094 5.931 1.00 0.00 C ATOM 565 CD PRO A 40 13.814 0.695 4.696 1.00 0.00 C ATOM 0 HA PRO A 40 16.463 1.229 6.516 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.672 -0.570 7.644 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.266 1.129 7.504 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.466 -1.163 5.720 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.488 0.168 6.305 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.530 0.161 3.789 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.294 1.653 4.678 1.00 0.00 H new ATOM 573 N SER A 41 17.415 -1.046 7.073 1.00 0.00 N ATOM 574 CA SER A 41 18.265 -2.229 7.128 1.00 0.00 C ATOM 575 C SER A 41 17.987 -3.041 8.390 1.00 0.00 C ATOM 576 O SER A 41 17.213 -2.624 9.251 1.00 0.00 O ATOM 577 CB SER A 41 19.740 -1.826 7.083 1.00 0.00 C ATOM 578 OG SER A 41 20.096 -1.063 8.223 1.00 0.00 O ATOM 0 H SER A 41 17.480 -0.442 7.892 1.00 0.00 H new ATOM 0 HA SER A 41 18.038 -2.849 6.261 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.363 -2.719 7.031 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.935 -1.248 6.180 1.00 0.00 H new ATOM 0 HG SER A 41 21.044 -0.820 8.171 1.00 0.00 H new ATOM 584 N GLY A 42 18.624 -4.203 8.491 1.00 0.00 N ATOM 585 CA GLY A 42 18.432 -5.056 9.650 1.00 0.00 C ATOM 586 C GLY A 42 17.781 -6.378 9.296 1.00 0.00 C ATOM 587 O GLY A 42 18.446 -7.337 8.905 1.00 0.00 O ATOM 0 H GLY A 42 19.270 -4.569 7.791 1.00 0.00 H new ATOM 0 HA2 GLY A 42 19.396 -5.244 10.122 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.815 -4.535 10.382 1.00 0.00 H new ATOM 591 N PRO A 43 16.448 -6.441 9.434 1.00 0.00 N ATOM 592 CA PRO A 43 15.678 -7.651 9.131 1.00 0.00 C ATOM 593 C PRO A 43 15.636 -7.954 7.637 1.00 0.00 C ATOM 594 O PRO A 43 15.838 -7.066 6.809 1.00 0.00 O ATOM 595 CB PRO A 43 14.276 -7.318 9.649 1.00 0.00 C ATOM 596 CG PRO A 43 14.200 -5.831 9.606 1.00 0.00 C ATOM 597 CD PRO A 43 15.590 -5.337 9.894 1.00 0.00 C ATOM 0 HA PRO A 43 16.117 -8.538 9.588 1.00 0.00 H new ATOM 0 HB2 PRO A 43 13.505 -7.772 9.026 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.129 -7.693 10.662 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.857 -5.486 8.630 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.491 -5.455 10.344 1.00 0.00 H new ATOM 0 HD2 PRO A 43 15.806 -4.411 9.360 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.732 -5.133 10.955 1.00 0.00 H new ATOM 605 N SER A 44 15.372 -9.212 7.300 1.00 0.00 N ATOM 606 CA SER A 44 15.307 -9.632 5.905 1.00 0.00 C ATOM 607 C SER A 44 13.921 -10.171 5.564 1.00 0.00 C ATOM 608 O SER A 44 13.504 -11.211 6.074 1.00 0.00 O ATOM 609 CB SER A 44 16.365 -10.700 5.622 1.00 0.00 C ATOM 610 OG SER A 44 17.668 -10.209 5.884 1.00 0.00 O ATOM 0 H SER A 44 15.200 -9.958 7.974 1.00 0.00 H new ATOM 0 HA SER A 44 15.503 -8.761 5.280 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.173 -11.578 6.238 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.295 -11.019 4.582 1.00 0.00 H new ATOM 0 HG SER A 44 18.326 -10.911 5.697 1.00 0.00 H new ATOM 616 N SER A 45 13.211 -9.454 4.698 1.00 0.00 N ATOM 617 CA SER A 45 11.870 -9.857 4.291 1.00 0.00 C ATOM 618 C SER A 45 11.849 -10.267 2.821 1.00 0.00 C ATOM 619 O SER A 45 12.525 -9.666 1.988 1.00 0.00 O ATOM 620 CB SER A 45 10.878 -8.716 4.528 1.00 0.00 C ATOM 621 OG SER A 45 11.129 -7.632 3.651 1.00 0.00 O ATOM 0 H SER A 45 13.542 -8.592 4.265 1.00 0.00 H new ATOM 0 HA SER A 45 11.576 -10.716 4.894 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.860 -9.078 4.382 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.950 -8.376 5.561 1.00 0.00 H new ATOM 0 HG SER A 45 10.481 -6.917 3.821 1.00 0.00 H new ATOM 627 N GLY A 46 11.065 -11.296 2.512 1.00 0.00 N ATOM 628 CA GLY A 46 10.970 -11.770 1.144 1.00 0.00 C ATOM 629 C GLY A 46 12.206 -12.531 0.706 1.00 0.00 C ATOM 630 O GLY A 46 12.364 -12.780 -0.488 1.00 0.00 O ATOM 0 H GLY A 46 10.495 -11.809 3.184 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.097 -12.415 1.046 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.815 -10.921 0.479 1.00 0.00 H new TER 634 GLY A 46 HETATM 635 ZN ZN A 200 6.840 -3.734 -2.690 1.00 0.00 ZN