USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 303 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= -0.0647 USER MOD Single : A 3 SER OG : rot 3:sc= 0.73 USER MOD Single : A 5 SER OG : rot 39:sc= 0.48 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+ -176:sc= 0.283 (180deg=0.276) USER MOD Single : A 13 TYR OH : rot 150:sc= -0.258 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 147:sc= 0.0697 (180deg=-0.458) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -0.0276 X(o=-0.028,f=-0.051) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 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 -89:sc= 0.0846 USER MOD Single : A 40 HIS : no HD1:sc= -0.244 X(o=-0.24,f=-0.25) 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 -20.074 3.361 -6.912 1.00 0.00 N ATOM 2 CA GLY A 1 -19.615 4.266 -5.875 1.00 0.00 C ATOM 3 C GLY A 1 -19.891 3.737 -4.481 1.00 0.00 C ATOM 4 O GLY A 1 -21.046 3.615 -4.073 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.863 3.767 -7.846 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.589 2.446 -6.814 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.100 3.220 -6.820 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.544 4.434 -5.991 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.104 5.232 -5.997 1.00 0.00 H new ATOM 8 N SER A 2 -18.827 3.420 -3.749 1.00 0.00 N ATOM 9 CA SER A 2 -18.960 2.896 -2.395 1.00 0.00 C ATOM 10 C SER A 2 -19.607 3.927 -1.474 1.00 0.00 C ATOM 11 O SER A 2 -19.796 5.083 -1.854 1.00 0.00 O ATOM 12 CB SER A 2 -17.591 2.493 -1.845 1.00 0.00 C ATOM 13 OG SER A 2 -17.722 1.744 -0.649 1.00 0.00 O ATOM 0 H SER A 2 -17.864 3.517 -4.071 1.00 0.00 H new ATOM 0 HA SER A 2 -19.602 2.016 -2.434 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.055 1.904 -2.590 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.995 3.386 -1.655 1.00 0.00 H new ATOM 0 HG SER A 2 -16.833 1.497 -0.319 1.00 0.00 H new ATOM 19 N SER A 3 -19.945 3.499 -0.262 1.00 0.00 N ATOM 20 CA SER A 3 -20.574 4.383 0.713 1.00 0.00 C ATOM 21 C SER A 3 -19.618 4.694 1.860 1.00 0.00 C ATOM 22 O SER A 3 -19.139 3.793 2.546 1.00 0.00 O ATOM 23 CB SER A 3 -21.853 3.746 1.258 1.00 0.00 C ATOM 24 OG SER A 3 -21.555 2.695 2.161 1.00 0.00 O ATOM 0 H SER A 3 -19.794 2.546 0.068 1.00 0.00 H new ATOM 0 HA SER A 3 -20.827 5.317 0.211 1.00 0.00 H new ATOM 0 HB2 SER A 3 -22.454 4.503 1.762 1.00 0.00 H new ATOM 0 HB3 SER A 3 -22.452 3.361 0.432 1.00 0.00 H new ATOM 0 HG SER A 3 -20.584 2.631 2.279 1.00 0.00 H new ATOM 30 N GLY A 4 -19.345 5.980 2.062 1.00 0.00 N ATOM 31 CA GLY A 4 -18.448 6.389 3.127 1.00 0.00 C ATOM 32 C GLY A 4 -17.803 7.735 2.857 1.00 0.00 C ATOM 33 O GLY A 4 -18.305 8.770 3.295 1.00 0.00 O ATOM 0 H GLY A 4 -19.729 6.745 1.507 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.001 6.436 4.065 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.670 5.636 3.252 1.00 0.00 H new ATOM 37 N SER A 5 -16.688 7.721 2.135 1.00 0.00 N ATOM 38 CA SER A 5 -15.971 8.948 1.812 1.00 0.00 C ATOM 39 C SER A 5 -16.909 9.977 1.187 1.00 0.00 C ATOM 40 O SER A 5 -17.346 9.823 0.047 1.00 0.00 O ATOM 41 CB SER A 5 -14.813 8.652 0.857 1.00 0.00 C ATOM 42 OG SER A 5 -15.266 7.969 -0.299 1.00 0.00 O ATOM 0 H SER A 5 -16.261 6.873 1.762 1.00 0.00 H new ATOM 0 HA SER A 5 -15.572 9.360 2.739 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.330 9.585 0.566 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.061 8.050 1.368 1.00 0.00 H new ATOM 0 HG SER A 5 -16.130 8.338 -0.579 1.00 0.00 H new ATOM 48 N SER A 6 -17.214 11.026 1.944 1.00 0.00 N ATOM 49 CA SER A 6 -18.103 12.079 1.467 1.00 0.00 C ATOM 50 C SER A 6 -17.368 13.023 0.520 1.00 0.00 C ATOM 51 O SER A 6 -17.742 13.168 -0.643 1.00 0.00 O ATOM 52 CB SER A 6 -18.674 12.867 2.648 1.00 0.00 C ATOM 53 OG SER A 6 -19.907 13.476 2.306 1.00 0.00 O ATOM 0 H SER A 6 -16.859 11.169 2.889 1.00 0.00 H new ATOM 0 HA SER A 6 -18.922 11.610 0.922 1.00 0.00 H new ATOM 0 HB2 SER A 6 -18.817 12.201 3.499 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.961 13.631 2.958 1.00 0.00 H new ATOM 0 HG SER A 6 -20.252 13.972 3.078 1.00 0.00 H new ATOM 59 N GLY A 7 -16.320 13.664 1.029 1.00 0.00 N ATOM 60 CA GLY A 7 -15.549 14.587 0.216 1.00 0.00 C ATOM 61 C GLY A 7 -14.871 15.661 1.043 1.00 0.00 C ATOM 62 O GLY A 7 -14.968 16.849 0.732 1.00 0.00 O ATOM 0 H GLY A 7 -15.991 13.561 1.989 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.795 14.032 -0.342 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.206 15.057 -0.516 1.00 0.00 H new ATOM 66 N THR A 8 -14.182 15.244 2.101 1.00 0.00 N ATOM 67 CA THR A 8 -13.488 16.179 2.977 1.00 0.00 C ATOM 68 C THR A 8 -12.011 16.282 2.611 1.00 0.00 C ATOM 69 O THR A 8 -11.200 15.456 3.026 1.00 0.00 O ATOM 70 CB THR A 8 -13.611 15.762 4.454 1.00 0.00 C ATOM 71 OG1 THR A 8 -14.991 15.629 4.812 1.00 0.00 O ATOM 72 CG2 THR A 8 -12.943 16.783 5.363 1.00 0.00 C ATOM 0 H THR A 8 -14.090 14.265 2.371 1.00 0.00 H new ATOM 0 HA THR A 8 -13.962 17.151 2.841 1.00 0.00 H new ATOM 0 HB THR A 8 -13.109 14.803 4.580 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.061 15.362 5.752 1.00 0.00 H new ATOM 0 HG21 THR A 8 -13.043 16.466 6.401 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.886 16.861 5.108 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.420 17.754 5.232 1.00 0.00 H new ATOM 80 N GLY A 9 -11.669 17.304 1.832 1.00 0.00 N ATOM 81 CA GLY A 9 -10.290 17.497 1.424 1.00 0.00 C ATOM 82 C GLY A 9 -9.937 16.703 0.182 1.00 0.00 C ATOM 83 O GLY A 9 -10.287 15.529 0.067 1.00 0.00 O ATOM 0 H GLY A 9 -12.323 18.002 1.476 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.115 18.556 1.236 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.629 17.204 2.239 1.00 0.00 H new ATOM 87 N GLU A 10 -9.242 17.346 -0.752 1.00 0.00 N ATOM 88 CA GLU A 10 -8.844 16.692 -1.993 1.00 0.00 C ATOM 89 C GLU A 10 -7.325 16.574 -2.083 1.00 0.00 C ATOM 90 O GLU A 10 -6.644 17.500 -2.524 1.00 0.00 O ATOM 91 CB GLU A 10 -9.378 17.468 -3.198 1.00 0.00 C ATOM 92 CG GLU A 10 -9.398 16.658 -4.484 1.00 0.00 C ATOM 93 CD GLU A 10 -8.006 16.290 -4.963 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.343 17.153 -5.576 1.00 0.00 O ATOM 95 OE2 GLU A 10 -7.581 15.141 -4.724 1.00 0.00 O ATOM 0 H GLU A 10 -8.943 18.318 -0.673 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.270 15.689 -1.998 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.389 17.811 -2.979 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.765 18.357 -3.348 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.977 15.748 -4.327 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.907 17.229 -5.261 1.00 0.00 H new ATOM 102 N LYS A 11 -6.800 15.428 -1.662 1.00 0.00 N ATOM 103 CA LYS A 11 -5.363 15.187 -1.694 1.00 0.00 C ATOM 104 C LYS A 11 -4.938 14.614 -3.043 1.00 0.00 C ATOM 105 O LYS A 11 -5.653 13.827 -3.663 1.00 0.00 O ATOM 106 CB LYS A 11 -4.961 14.228 -0.572 1.00 0.00 C ATOM 107 CG LYS A 11 -5.336 14.722 0.814 1.00 0.00 C ATOM 108 CD LYS A 11 -4.830 13.784 1.897 1.00 0.00 C ATOM 109 CE LYS A 11 -5.717 13.827 3.132 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.044 13.233 4.320 1.00 0.00 N ATOM 0 H LYS A 11 -7.349 14.651 -1.294 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.856 16.141 -1.547 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.435 13.262 -0.744 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.884 14.067 -0.612 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.921 15.718 0.971 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.420 14.813 0.888 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.793 12.766 1.510 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.811 14.058 2.170 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.989 14.860 3.348 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.643 13.288 2.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.705 13.220 5.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.746 12.261 4.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.210 13.803 4.568 1.00 0.00 H new ATOM 124 N PRO A 12 -3.746 15.016 -3.508 1.00 0.00 N ATOM 125 CA PRO A 12 -3.199 14.554 -4.787 1.00 0.00 C ATOM 126 C PRO A 12 -2.797 13.083 -4.748 1.00 0.00 C ATOM 127 O PRO A 12 -2.797 12.402 -5.773 1.00 0.00 O ATOM 128 CB PRO A 12 -1.966 15.440 -4.987 1.00 0.00 C ATOM 129 CG PRO A 12 -1.565 15.846 -3.611 1.00 0.00 C ATOM 130 CD PRO A 12 -2.841 15.953 -2.822 1.00 0.00 C ATOM 0 HA PRO A 12 -3.929 14.628 -5.593 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.165 14.897 -5.489 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.198 16.308 -5.604 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.893 15.111 -3.168 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.033 16.798 -3.624 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.692 15.677 -1.778 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.234 16.970 -2.830 1.00 0.00 H new ATOM 138 N TYR A 13 -2.456 12.600 -3.558 1.00 0.00 N ATOM 139 CA TYR A 13 -2.050 11.210 -3.386 1.00 0.00 C ATOM 140 C TYR A 13 -3.155 10.399 -2.715 1.00 0.00 C ATOM 141 O TYR A 13 -3.545 10.678 -1.582 1.00 0.00 O ATOM 142 CB TYR A 13 -0.768 11.130 -2.556 1.00 0.00 C ATOM 143 CG TYR A 13 0.342 12.020 -3.069 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.888 11.825 -4.332 1.00 0.00 C ATOM 145 CD2 TYR A 13 0.845 13.056 -2.291 1.00 0.00 C ATOM 146 CE1 TYR A 13 1.902 12.635 -4.805 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.858 13.872 -2.756 1.00 0.00 C ATOM 148 CZ TYR A 13 2.384 13.657 -4.013 1.00 0.00 C ATOM 149 OH TYR A 13 3.394 14.467 -4.480 1.00 0.00 O ATOM 0 H TYR A 13 -2.453 13.150 -2.699 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.862 10.788 -4.373 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.995 11.403 -1.525 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.418 10.098 -2.542 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.513 11.026 -4.955 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.437 13.226 -1.306 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.315 12.469 -5.789 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.236 14.674 -2.139 1.00 0.00 H new ATOM 0 HH TYR A 13 3.305 15.360 -4.087 1.00 0.00 H new ATOM 159 N LYS A 14 -3.654 9.393 -3.424 1.00 0.00 N ATOM 160 CA LYS A 14 -4.712 8.538 -2.900 1.00 0.00 C ATOM 161 C LYS A 14 -4.447 7.074 -3.237 1.00 0.00 C ATOM 162 O LYS A 14 -4.622 6.647 -4.379 1.00 0.00 O ATOM 163 CB LYS A 14 -6.069 8.964 -3.466 1.00 0.00 C ATOM 164 CG LYS A 14 -7.226 8.105 -2.986 1.00 0.00 C ATOM 165 CD LYS A 14 -7.639 8.466 -1.569 1.00 0.00 C ATOM 166 CE LYS A 14 -8.857 7.671 -1.124 1.00 0.00 C ATOM 167 NZ LYS A 14 -10.128 8.321 -1.548 1.00 0.00 N ATOM 0 H LYS A 14 -3.342 9.149 -4.364 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.727 8.646 -1.815 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.259 10.001 -3.190 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.027 8.927 -4.555 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.076 8.230 -3.657 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.941 7.054 -3.026 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.810 8.275 -0.888 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.859 9.532 -1.513 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.807 6.665 -1.541 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.846 7.567 -0.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.935 7.749 -1.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.188 9.271 -1.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.150 8.397 -2.585 1.00 0.00 H new ATOM 181 N CYS A 15 -4.024 6.308 -2.236 1.00 0.00 N ATOM 182 CA CYS A 15 -3.736 4.892 -2.426 1.00 0.00 C ATOM 183 C CYS A 15 -4.937 4.167 -3.024 1.00 0.00 C ATOM 184 O CYS A 15 -6.081 4.587 -2.846 1.00 0.00 O ATOM 185 CB CYS A 15 -3.348 4.247 -1.094 1.00 0.00 C ATOM 186 SG CYS A 15 -3.346 2.425 -1.123 1.00 0.00 S ATOM 0 H CYS A 15 -3.873 6.645 -1.285 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.901 4.807 -3.121 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.356 4.596 -0.809 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.039 4.587 -0.323 1.00 0.00 H new ATOM 191 N SER A 16 -4.670 3.076 -3.734 1.00 0.00 N ATOM 192 CA SER A 16 -5.728 2.294 -4.362 1.00 0.00 C ATOM 193 C SER A 16 -5.925 0.965 -3.639 1.00 0.00 C ATOM 194 O SER A 16 -7.041 0.454 -3.548 1.00 0.00 O ATOM 195 CB SER A 16 -5.400 2.042 -5.835 1.00 0.00 C ATOM 196 OG SER A 16 -6.424 1.293 -6.465 1.00 0.00 O ATOM 0 H SER A 16 -3.729 2.713 -3.889 1.00 0.00 H new ATOM 0 HA SER A 16 -6.654 2.864 -4.296 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.272 2.994 -6.350 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.453 1.507 -5.914 1.00 0.00 H new ATOM 0 HG SER A 16 -6.191 1.147 -7.406 1.00 0.00 H new ATOM 202 N ASP A 17 -4.832 0.412 -3.125 1.00 0.00 N ATOM 203 CA ASP A 17 -4.882 -0.857 -2.408 1.00 0.00 C ATOM 204 C ASP A 17 -5.991 -0.846 -1.360 1.00 0.00 C ATOM 205 O ASP A 17 -6.786 -1.782 -1.272 1.00 0.00 O ATOM 206 CB ASP A 17 -3.536 -1.144 -1.741 1.00 0.00 C ATOM 207 CG ASP A 17 -2.421 -1.341 -2.748 1.00 0.00 C ATOM 208 OD1 ASP A 17 -2.669 -1.983 -3.791 1.00 0.00 O ATOM 209 OD2 ASP A 17 -1.300 -0.853 -2.495 1.00 0.00 O ATOM 0 H ASP A 17 -3.901 0.822 -3.191 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.096 -1.645 -3.130 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.280 -0.319 -1.077 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.624 -2.036 -1.121 1.00 0.00 H new ATOM 214 N CYS A 18 -6.038 0.220 -0.568 1.00 0.00 N ATOM 215 CA CYS A 18 -7.048 0.353 0.475 1.00 0.00 C ATOM 216 C CYS A 18 -7.915 1.587 0.238 1.00 0.00 C ATOM 217 O CYS A 18 -9.134 1.541 0.396 1.00 0.00 O ATOM 218 CB CYS A 18 -6.383 0.441 1.850 1.00 0.00 C ATOM 219 SG CYS A 18 -5.247 1.853 2.038 1.00 0.00 S ATOM 0 H CYS A 18 -5.388 1.004 -0.629 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.686 -0.530 0.443 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.158 0.508 2.613 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.833 -0.481 2.035 1.00 0.00 H new ATOM 224 N GLY A 19 -7.276 2.689 -0.143 1.00 0.00 N ATOM 225 CA GLY A 19 -8.003 3.919 -0.396 1.00 0.00 C ATOM 226 C GLY A 19 -7.757 4.967 0.670 1.00 0.00 C ATOM 227 O GLY A 19 -8.699 5.489 1.268 1.00 0.00 O ATOM 0 H GLY A 19 -6.267 2.752 -0.281 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.710 4.317 -1.367 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.070 3.703 -0.449 1.00 0.00 H new ATOM 231 N LYS A 20 -6.488 5.277 0.911 1.00 0.00 N ATOM 232 CA LYS A 20 -6.120 6.271 1.913 1.00 0.00 C ATOM 233 C LYS A 20 -5.502 7.502 1.258 1.00 0.00 C ATOM 234 O LYS A 20 -4.648 7.386 0.380 1.00 0.00 O ATOM 235 CB LYS A 20 -5.137 5.669 2.921 1.00 0.00 C ATOM 236 CG LYS A 20 -5.813 5.018 4.115 1.00 0.00 C ATOM 237 CD LYS A 20 -4.850 4.129 4.885 1.00 0.00 C ATOM 238 CE LYS A 20 -5.570 3.325 5.957 1.00 0.00 C ATOM 239 NZ LYS A 20 -6.585 2.405 5.372 1.00 0.00 N ATOM 0 H LYS A 20 -5.696 4.854 0.426 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.027 6.576 2.436 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.519 4.927 2.415 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.468 6.453 3.276 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.206 5.790 4.777 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.663 4.426 3.775 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.349 3.450 4.195 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.077 4.743 5.347 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.843 2.748 6.528 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.056 4.005 6.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.646 1.543 5.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.512 2.877 5.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.307 2.152 4.402 1.00 0.00 H new ATOM 253 N ALA A 21 -5.938 8.679 1.692 1.00 0.00 N ATOM 254 CA ALA A 21 -5.425 9.931 1.150 1.00 0.00 C ATOM 255 C ALA A 21 -4.303 10.487 2.019 1.00 0.00 C ATOM 256 O ALA A 21 -4.339 10.373 3.245 1.00 0.00 O ATOM 257 CB ALA A 21 -6.548 10.950 1.019 1.00 0.00 C ATOM 0 H ALA A 21 -6.646 8.792 2.418 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.016 9.728 0.160 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.150 11.880 0.613 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.316 10.561 0.350 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.984 11.140 2.000 1.00 0.00 H new ATOM 263 N PHE A 22 -3.306 11.089 1.378 1.00 0.00 N ATOM 264 CA PHE A 22 -2.172 11.661 2.094 1.00 0.00 C ATOM 265 C PHE A 22 -1.816 13.037 1.537 1.00 0.00 C ATOM 266 O PHE A 22 -1.905 13.274 0.332 1.00 0.00 O ATOM 267 CB PHE A 22 -0.961 10.731 2.000 1.00 0.00 C ATOM 268 CG PHE A 22 -1.306 9.279 2.164 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.793 8.543 1.096 1.00 0.00 C ATOM 270 CD2 PHE A 22 -1.144 8.649 3.388 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.111 7.207 1.243 1.00 0.00 C ATOM 272 CE2 PHE A 22 -1.460 7.312 3.541 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.946 6.590 2.468 1.00 0.00 C ATOM 0 H PHE A 22 -3.261 11.193 0.364 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.454 11.774 3.141 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.477 10.874 1.034 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.237 11.013 2.764 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.926 9.020 0.136 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.767 9.209 4.231 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.488 6.645 0.401 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.327 6.832 4.499 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.196 5.546 2.587 1.00 0.00 H new ATOM 283 N THR A 23 -1.412 13.941 2.424 1.00 0.00 N ATOM 284 CA THR A 23 -1.044 15.293 2.023 1.00 0.00 C ATOM 285 C THR A 23 0.416 15.360 1.590 1.00 0.00 C ATOM 286 O THR A 23 0.775 16.131 0.699 1.00 0.00 O ATOM 287 CB THR A 23 -1.275 16.300 3.166 1.00 0.00 C ATOM 288 OG1 THR A 23 -2.647 16.273 3.573 1.00 0.00 O ATOM 289 CG2 THR A 23 -0.898 17.708 2.730 1.00 0.00 C ATOM 0 H THR A 23 -1.331 13.761 3.425 1.00 0.00 H new ATOM 0 HA THR A 23 -1.683 15.558 1.180 1.00 0.00 H new ATOM 0 HB THR A 23 -0.642 16.014 4.006 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.785 16.915 4.301 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.069 18.402 3.553 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.155 17.732 2.448 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.509 18.000 1.876 1.00 0.00 H new ATOM 297 N ARG A 24 1.255 14.547 2.224 1.00 0.00 N ATOM 298 CA ARG A 24 2.677 14.515 1.904 1.00 0.00 C ATOM 299 C ARG A 24 2.985 13.400 0.909 1.00 0.00 C ATOM 300 O ARG A 24 2.084 12.696 0.450 1.00 0.00 O ATOM 301 CB ARG A 24 3.503 14.320 3.176 1.00 0.00 C ATOM 302 CG ARG A 24 3.880 15.622 3.863 1.00 0.00 C ATOM 303 CD ARG A 24 4.093 15.423 5.356 1.00 0.00 C ATOM 304 NE ARG A 24 5.400 14.842 5.650 1.00 0.00 N ATOM 305 CZ ARG A 24 5.716 14.298 6.820 1.00 0.00 C ATOM 306 NH1 ARG A 24 4.824 14.261 7.800 1.00 0.00 N ATOM 307 NH2 ARG A 24 6.926 13.789 7.011 1.00 0.00 N ATOM 0 H ARG A 24 0.974 13.902 2.962 1.00 0.00 H new ATOM 0 HA ARG A 24 2.943 15.469 1.449 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.939 13.701 3.874 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.413 13.773 2.928 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.790 16.021 3.415 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.095 16.360 3.702 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.999 16.382 5.866 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.311 14.774 5.750 1.00 0.00 H new ATOM 0 HE ARG A 24 6.109 14.855 4.917 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.892 14.651 7.657 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.069 13.843 8.697 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.615 13.815 6.259 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.168 13.372 7.910 1.00 0.00 H new ATOM 321 N LYS A 25 4.262 13.245 0.579 1.00 0.00 N ATOM 322 CA LYS A 25 4.690 12.216 -0.361 1.00 0.00 C ATOM 323 C LYS A 25 5.141 10.958 0.376 1.00 0.00 C ATOM 324 O LYS A 25 4.677 9.856 0.084 1.00 0.00 O ATOM 325 CB LYS A 25 5.829 12.740 -1.239 1.00 0.00 C ATOM 326 CG LYS A 25 5.386 13.782 -2.252 1.00 0.00 C ATOM 327 CD LYS A 25 5.253 15.156 -1.616 1.00 0.00 C ATOM 328 CE LYS A 25 6.614 15.780 -1.349 1.00 0.00 C ATOM 329 NZ LYS A 25 7.136 16.503 -2.541 1.00 0.00 N ATOM 0 H LYS A 25 5.020 13.819 0.949 1.00 0.00 H new ATOM 0 HA LYS A 25 3.839 11.961 -0.993 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.600 13.171 -0.600 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.284 11.902 -1.767 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.106 13.826 -3.069 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.431 13.486 -2.685 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.675 15.807 -2.272 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.700 15.073 -0.681 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.538 16.471 -0.509 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.320 15.002 -1.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.065 16.914 -2.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.233 15.839 -3.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.476 17.262 -2.803 1.00 0.00 H new ATOM 343 N SER A 26 6.046 11.132 1.334 1.00 0.00 N ATOM 344 CA SER A 26 6.560 10.010 2.111 1.00 0.00 C ATOM 345 C SER A 26 5.423 9.256 2.794 1.00 0.00 C ATOM 346 O SER A 26 5.448 8.030 2.893 1.00 0.00 O ATOM 347 CB SER A 26 7.561 10.504 3.158 1.00 0.00 C ATOM 348 OG SER A 26 8.876 10.536 2.631 1.00 0.00 O ATOM 0 H SER A 26 6.438 12.038 1.590 1.00 0.00 H new ATOM 0 HA SER A 26 7.066 9.328 1.428 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.277 11.501 3.496 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.531 9.851 4.031 1.00 0.00 H new ATOM 0 HG SER A 26 9.496 10.857 3.319 1.00 0.00 H new ATOM 354 N GLY A 27 4.427 10.000 3.265 1.00 0.00 N ATOM 355 CA GLY A 27 3.294 9.386 3.933 1.00 0.00 C ATOM 356 C GLY A 27 2.727 8.215 3.156 1.00 0.00 C ATOM 357 O GLY A 27 2.351 7.197 3.738 1.00 0.00 O ATOM 0 H GLY A 27 4.384 11.017 3.196 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.600 9.047 4.923 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.514 10.133 4.079 1.00 0.00 H new ATOM 361 N LEU A 28 2.664 8.358 1.836 1.00 0.00 N ATOM 362 CA LEU A 28 2.137 7.303 0.977 1.00 0.00 C ATOM 363 C LEU A 28 3.206 6.255 0.683 1.00 0.00 C ATOM 364 O LEU A 28 2.936 5.054 0.707 1.00 0.00 O ATOM 365 CB LEU A 28 1.617 7.898 -0.333 1.00 0.00 C ATOM 366 CG LEU A 28 1.345 6.903 -1.461 1.00 0.00 C ATOM 367 CD1 LEU A 28 0.080 6.108 -1.178 1.00 0.00 C ATOM 368 CD2 LEU A 28 1.236 7.626 -2.795 1.00 0.00 C ATOM 0 H LEU A 28 2.971 9.193 1.338 1.00 0.00 H new ATOM 0 HA LEU A 28 1.314 6.818 1.502 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.694 8.439 -0.122 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.341 8.631 -0.689 1.00 0.00 H new ATOM 0 HG LEU A 28 2.182 6.207 -1.515 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.098 5.405 -1.992 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.196 5.559 -0.243 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.767 6.789 -1.096 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.042 6.902 -3.586 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.418 8.345 -2.753 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.169 8.149 -3.003 1.00 0.00 H new ATOM 380 N HIS A 29 4.422 6.718 0.408 1.00 0.00 N ATOM 381 CA HIS A 29 5.533 5.820 0.113 1.00 0.00 C ATOM 382 C HIS A 29 5.670 4.752 1.193 1.00 0.00 C ATOM 383 O HIS A 29 5.721 3.558 0.896 1.00 0.00 O ATOM 384 CB HIS A 29 6.836 6.610 -0.008 1.00 0.00 C ATOM 385 CG HIS A 29 6.890 7.495 -1.215 1.00 0.00 C ATOM 386 ND1 HIS A 29 7.586 8.685 -1.245 1.00 0.00 N ATOM 387 CD2 HIS A 29 6.332 7.357 -2.440 1.00 0.00 C ATOM 388 CE1 HIS A 29 7.451 9.242 -2.436 1.00 0.00 C ATOM 389 NE2 HIS A 29 6.695 8.455 -3.180 1.00 0.00 N ATOM 0 H HIS A 29 4.662 7.709 0.383 1.00 0.00 H new ATOM 0 HA HIS A 29 5.327 5.326 -0.837 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.966 7.220 0.886 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.673 5.912 -0.042 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.715 6.535 -2.774 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.885 10.181 -2.748 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.425 8.634 -4.147 1.00 0.00 H new ATOM 397 N ILE A 30 5.729 5.189 2.447 1.00 0.00 N ATOM 398 CA ILE A 30 5.860 4.270 3.570 1.00 0.00 C ATOM 399 C ILE A 30 4.627 3.382 3.701 1.00 0.00 C ATOM 400 O ILE A 30 4.737 2.160 3.806 1.00 0.00 O ATOM 401 CB ILE A 30 6.078 5.026 4.894 1.00 0.00 C ATOM 402 CG1 ILE A 30 7.327 5.905 4.805 1.00 0.00 C ATOM 403 CG2 ILE A 30 6.194 4.046 6.052 1.00 0.00 C ATOM 404 CD1 ILE A 30 7.425 6.929 5.915 1.00 0.00 C ATOM 0 H ILE A 30 5.688 6.174 2.710 1.00 0.00 H new ATOM 0 HA ILE A 30 6.732 3.648 3.369 1.00 0.00 H new ATOM 0 HB ILE A 30 5.216 5.669 5.074 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.212 5.269 4.829 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.331 6.420 3.845 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.348 4.596 6.980 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.278 3.459 6.125 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.039 3.379 5.881 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.334 7.516 5.789 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.558 7.589 5.878 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.453 6.420 6.878 1.00 0.00 H new ATOM 416 N HIS A 31 3.453 4.005 3.693 1.00 0.00 N ATOM 417 CA HIS A 31 2.197 3.272 3.808 1.00 0.00 C ATOM 418 C HIS A 31 2.139 2.132 2.796 1.00 0.00 C ATOM 419 O HIS A 31 1.995 0.967 3.168 1.00 0.00 O ATOM 420 CB HIS A 31 1.011 4.214 3.602 1.00 0.00 C ATOM 421 CG HIS A 31 -0.219 3.526 3.095 1.00 0.00 C ATOM 422 ND1 HIS A 31 -0.958 2.647 3.858 1.00 0.00 N ATOM 423 CD2 HIS A 31 -0.840 3.593 1.894 1.00 0.00 C ATOM 424 CE1 HIS A 31 -1.979 2.202 3.148 1.00 0.00 C ATOM 425 NE2 HIS A 31 -1.931 2.761 1.953 1.00 0.00 N ATOM 0 H HIS A 31 3.345 5.016 3.608 1.00 0.00 H new ATOM 0 HA HIS A 31 2.143 2.847 4.810 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.779 4.705 4.547 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.296 4.996 2.898 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.749 2.382 4.820 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.534 4.190 1.047 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.726 1.500 3.487 1.00 0.00 H new ATOM 433 N GLN A 32 2.252 2.476 1.517 1.00 0.00 N ATOM 434 CA GLN A 32 2.211 1.481 0.453 1.00 0.00 C ATOM 435 C GLN A 32 2.909 0.195 0.882 1.00 0.00 C ATOM 436 O GLN A 32 2.380 -0.901 0.697 1.00 0.00 O ATOM 437 CB GLN A 32 2.866 2.032 -0.815 1.00 0.00 C ATOM 438 CG GLN A 32 1.927 2.864 -1.673 1.00 0.00 C ATOM 439 CD GLN A 32 2.355 2.915 -3.126 1.00 0.00 C ATOM 440 OE1 GLN A 32 3.467 3.339 -3.443 1.00 0.00 O ATOM 441 NE2 GLN A 32 1.472 2.483 -4.019 1.00 0.00 N ATOM 0 H GLN A 32 2.373 3.436 1.193 1.00 0.00 H new ATOM 0 HA GLN A 32 1.166 1.253 0.244 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.725 2.642 -0.535 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.246 1.200 -1.408 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.920 2.451 -1.609 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.881 3.878 -1.276 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.562 2.140 -3.712 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.704 2.494 -5.012 1.00 0.00 H new ATOM 450 N GLN A 33 4.100 0.337 1.455 1.00 0.00 N ATOM 451 CA GLN A 33 4.871 -0.815 1.910 1.00 0.00 C ATOM 452 C GLN A 33 4.009 -1.748 2.753 1.00 0.00 C ATOM 453 O GLN A 33 4.027 -2.965 2.566 1.00 0.00 O ATOM 454 CB GLN A 33 6.086 -0.355 2.717 1.00 0.00 C ATOM 455 CG GLN A 33 7.009 0.577 1.950 1.00 0.00 C ATOM 456 CD GLN A 33 7.813 -0.143 0.885 1.00 0.00 C ATOM 457 OE1 GLN A 33 8.854 -0.735 1.172 1.00 0.00 O ATOM 458 NE2 GLN A 33 7.333 -0.096 -0.352 1.00 0.00 N ATOM 0 H GLN A 33 4.552 1.237 1.615 1.00 0.00 H new ATOM 0 HA GLN A 33 5.213 -1.362 1.031 1.00 0.00 H new ATOM 0 HB2 GLN A 33 5.742 0.150 3.620 1.00 0.00 H new ATOM 0 HB3 GLN A 33 6.651 -1.230 3.037 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.417 1.364 1.483 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.691 1.062 2.648 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.466 0.406 -0.544 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.831 -0.562 -1.110 1.00 0.00 H new ATOM 467 N SER A 34 3.254 -1.171 3.683 1.00 0.00 N ATOM 468 CA SER A 34 2.388 -1.952 4.558 1.00 0.00 C ATOM 469 C SER A 34 1.655 -3.034 3.771 1.00 0.00 C ATOM 470 O SER A 34 1.360 -4.108 4.297 1.00 0.00 O ATOM 471 CB SER A 34 1.377 -1.040 5.256 1.00 0.00 C ATOM 472 OG SER A 34 0.703 -1.727 6.296 1.00 0.00 O ATOM 0 H SER A 34 3.225 -0.165 3.850 1.00 0.00 H new ATOM 0 HA SER A 34 3.012 -2.434 5.311 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.890 -0.169 5.664 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.652 -0.672 4.530 1.00 0.00 H new ATOM 0 HG SER A 34 0.064 -1.122 6.727 1.00 0.00 H new ATOM 478 N HIS A 35 1.362 -2.744 2.508 1.00 0.00 N ATOM 479 CA HIS A 35 0.664 -3.691 1.647 1.00 0.00 C ATOM 480 C HIS A 35 1.628 -4.737 1.095 1.00 0.00 C ATOM 481 O HIS A 35 1.801 -4.860 -0.118 1.00 0.00 O ATOM 482 CB HIS A 35 -0.023 -2.957 0.495 1.00 0.00 C ATOM 483 CG HIS A 35 -1.002 -1.918 0.947 1.00 0.00 C ATOM 484 ND1 HIS A 35 -1.850 -2.098 2.020 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.265 -0.680 0.466 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.593 -1.017 2.178 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.257 -0.141 1.248 1.00 0.00 N ATOM 0 H HIS A 35 1.597 -1.860 2.058 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.092 -4.199 2.247 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.736 -2.483 -0.127 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.540 -3.684 -0.131 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.896 -2.935 2.601 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.784 -0.205 -0.376 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.347 -0.874 2.938 1.00 0.00 H new ATOM 495 N THR A 36 2.256 -5.489 1.994 1.00 0.00 N ATOM 496 CA THR A 36 3.204 -6.523 1.598 1.00 0.00 C ATOM 497 C THR A 36 2.847 -7.866 2.225 1.00 0.00 C ATOM 498 O THR A 36 2.873 -8.899 1.559 1.00 0.00 O ATOM 499 CB THR A 36 4.643 -6.148 1.999 1.00 0.00 C ATOM 500 OG1 THR A 36 4.704 -5.869 3.402 1.00 0.00 O ATOM 501 CG2 THR A 36 5.126 -4.937 1.214 1.00 0.00 C ATOM 0 H THR A 36 2.125 -5.401 3.002 1.00 0.00 H new ATOM 0 HA THR A 36 3.147 -6.606 0.513 1.00 0.00 H new ATOM 0 HB THR A 36 5.292 -6.993 1.769 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.520 -4.919 3.555 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.145 -4.691 1.514 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.107 -5.163 0.148 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.473 -4.088 1.417 1.00 0.00 H new ATOM 509 N GLY A 37 2.514 -7.843 3.512 1.00 0.00 N ATOM 510 CA GLY A 37 2.156 -9.065 4.208 1.00 0.00 C ATOM 511 C GLY A 37 3.362 -9.930 4.517 1.00 0.00 C ATOM 512 O GLY A 37 3.652 -10.207 5.681 1.00 0.00 O ATOM 0 H GLY A 37 2.486 -7.000 4.085 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.645 -8.814 5.137 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.451 -9.633 3.600 1.00 0.00 H new ATOM 516 N GLU A 38 4.064 -10.360 3.474 1.00 0.00 N ATOM 517 CA GLU A 38 5.243 -11.201 3.641 1.00 0.00 C ATOM 518 C GLU A 38 6.189 -10.610 4.683 1.00 0.00 C ATOM 519 O GLU A 38 6.490 -9.417 4.658 1.00 0.00 O ATOM 520 CB GLU A 38 5.974 -11.364 2.307 1.00 0.00 C ATOM 521 CG GLU A 38 6.159 -10.059 1.551 1.00 0.00 C ATOM 522 CD GLU A 38 7.153 -10.181 0.411 1.00 0.00 C ATOM 523 OE1 GLU A 38 8.012 -11.085 0.467 1.00 0.00 O ATOM 524 OE2 GLU A 38 7.069 -9.372 -0.537 1.00 0.00 O ATOM 0 H GLU A 38 3.837 -10.140 2.504 1.00 0.00 H new ATOM 0 HA GLU A 38 4.913 -12.180 3.988 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.952 -11.810 2.490 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.418 -12.061 1.680 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.197 -9.733 1.156 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.498 -9.288 2.243 1.00 0.00 H new ATOM 531 N ARG A 39 6.654 -11.455 5.598 1.00 0.00 N ATOM 532 CA ARG A 39 7.564 -11.017 6.649 1.00 0.00 C ATOM 533 C ARG A 39 9.016 -11.147 6.200 1.00 0.00 C ATOM 534 O ARG A 39 9.427 -12.185 5.681 1.00 0.00 O ATOM 535 CB ARG A 39 7.338 -11.836 7.922 1.00 0.00 C ATOM 536 CG ARG A 39 8.320 -11.514 9.036 1.00 0.00 C ATOM 537 CD ARG A 39 8.188 -12.489 10.195 1.00 0.00 C ATOM 538 NE ARG A 39 8.935 -12.048 11.370 1.00 0.00 N ATOM 539 CZ ARG A 39 9.062 -12.773 12.475 1.00 0.00 C ATOM 540 NH1 ARG A 39 8.495 -13.969 12.556 1.00 0.00 N ATOM 541 NH2 ARG A 39 9.758 -12.303 13.503 1.00 0.00 N ATOM 0 H ARG A 39 6.415 -12.446 5.632 1.00 0.00 H new ATOM 0 HA ARG A 39 7.359 -9.967 6.858 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.324 -11.661 8.281 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.412 -12.896 7.680 1.00 0.00 H new ATOM 0 HG2 ARG A 39 9.337 -11.546 8.646 1.00 0.00 H new ATOM 0 HG3 ARG A 39 8.147 -10.498 9.392 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.136 -12.601 10.456 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.546 -13.471 9.885 1.00 0.00 H new ATOM 0 HE ARG A 39 9.384 -11.133 11.340 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.960 -14.334 11.768 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.594 -14.524 13.406 1.00 0.00 H new ATOM 0 HH21 ARG A 39 10.196 -11.384 13.445 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.855 -12.861 14.351 1.00 0.00 H new ATOM 555 N HIS A 40 9.790 -10.085 6.403 1.00 0.00 N ATOM 556 CA HIS A 40 11.197 -10.079 6.019 1.00 0.00 C ATOM 557 C HIS A 40 12.092 -10.326 7.230 1.00 0.00 C ATOM 558 O HIS A 40 11.937 -9.685 8.269 1.00 0.00 O ATOM 559 CB HIS A 40 11.563 -8.748 5.362 1.00 0.00 C ATOM 560 CG HIS A 40 11.778 -7.636 6.342 1.00 0.00 C ATOM 561 ND1 HIS A 40 10.746 -6.894 6.877 1.00 0.00 N ATOM 562 CD2 HIS A 40 12.915 -7.142 6.886 1.00 0.00 C ATOM 563 CE1 HIS A 40 11.238 -5.991 7.705 1.00 0.00 C ATOM 564 NE2 HIS A 40 12.553 -6.120 7.729 1.00 0.00 N ATOM 0 H HIS A 40 9.466 -9.218 6.831 1.00 0.00 H new ATOM 0 HA HIS A 40 11.356 -10.885 5.302 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.469 -8.881 4.771 1.00 0.00 H new ATOM 0 HB3 HIS A 40 10.770 -8.463 4.670 1.00 0.00 H new ATOM 0 HD2 HIS A 40 13.920 -7.487 6.693 1.00 0.00 H new ATOM 0 HE1 HIS A 40 10.664 -5.270 8.267 1.00 0.00 H new ATOM 0 HE2 HIS A 40 13.195 -5.553 8.283 1.00 0.00 H new ATOM 572 N SER A 41 13.027 -11.260 7.088 1.00 0.00 N ATOM 573 CA SER A 41 13.943 -11.595 8.172 1.00 0.00 C ATOM 574 C SER A 41 15.329 -11.012 7.911 1.00 0.00 C ATOM 575 O SER A 41 15.721 -10.803 6.764 1.00 0.00 O ATOM 576 CB SER A 41 14.039 -13.113 8.337 1.00 0.00 C ATOM 577 OG SER A 41 12.915 -13.622 9.034 1.00 0.00 O ATOM 0 H SER A 41 13.170 -11.798 6.233 1.00 0.00 H new ATOM 0 HA SER A 41 13.552 -11.161 9.092 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.107 -13.585 7.357 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.951 -13.366 8.877 1.00 0.00 H new ATOM 0 HG SER A 41 12.999 -14.594 9.125 1.00 0.00 H new ATOM 583 N GLY A 42 16.067 -10.752 8.986 1.00 0.00 N ATOM 584 CA GLY A 42 17.400 -10.195 8.854 1.00 0.00 C ATOM 585 C GLY A 42 18.340 -11.116 8.101 1.00 0.00 C ATOM 586 O GLY A 42 18.187 -12.337 8.111 1.00 0.00 O ATOM 0 H GLY A 42 15.765 -10.917 9.946 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.341 -9.238 8.336 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.807 -9.996 9.845 1.00 0.00 H new ATOM 590 N PRO A 43 19.339 -10.526 7.428 1.00 0.00 N ATOM 591 CA PRO A 43 20.327 -11.283 6.653 1.00 0.00 C ATOM 592 C PRO A 43 21.269 -12.086 7.542 1.00 0.00 C ATOM 593 O PRO A 43 21.514 -11.723 8.692 1.00 0.00 O ATOM 594 CB PRO A 43 21.098 -10.194 5.902 1.00 0.00 C ATOM 595 CG PRO A 43 20.943 -8.973 6.741 1.00 0.00 C ATOM 596 CD PRO A 43 19.582 -9.074 7.373 1.00 0.00 C ATOM 0 HA PRO A 43 19.857 -12.019 6.000 1.00 0.00 H new ATOM 0 HB2 PRO A 43 22.148 -10.462 5.784 1.00 0.00 H new ATOM 0 HB3 PRO A 43 20.693 -10.041 4.902 1.00 0.00 H new ATOM 0 HG2 PRO A 43 21.723 -8.920 7.501 1.00 0.00 H new ATOM 0 HG3 PRO A 43 21.026 -8.070 6.136 1.00 0.00 H new ATOM 0 HD2 PRO A 43 19.566 -8.626 8.366 1.00 0.00 H new ATOM 0 HD3 PRO A 43 18.824 -8.562 6.780 1.00 0.00 H new ATOM 604 N SER A 44 21.796 -13.181 7.002 1.00 0.00 N ATOM 605 CA SER A 44 22.710 -14.038 7.748 1.00 0.00 C ATOM 606 C SER A 44 24.160 -13.731 7.387 1.00 0.00 C ATOM 607 O SER A 44 24.501 -13.581 6.213 1.00 0.00 O ATOM 608 CB SER A 44 22.404 -15.511 7.468 1.00 0.00 C ATOM 609 OG SER A 44 22.424 -15.781 6.077 1.00 0.00 O ATOM 0 H SER A 44 21.605 -13.495 6.051 1.00 0.00 H new ATOM 0 HA SER A 44 22.569 -13.840 8.811 1.00 0.00 H new ATOM 0 HB2 SER A 44 23.136 -16.140 7.974 1.00 0.00 H new ATOM 0 HB3 SER A 44 21.427 -15.767 7.877 1.00 0.00 H new ATOM 0 HG SER A 44 22.227 -16.729 5.925 1.00 0.00 H new ATOM 615 N SER A 45 25.010 -13.638 8.405 1.00 0.00 N ATOM 616 CA SER A 45 26.423 -13.345 8.196 1.00 0.00 C ATOM 617 C SER A 45 27.271 -14.598 8.387 1.00 0.00 C ATOM 618 O SER A 45 26.838 -15.565 9.012 1.00 0.00 O ATOM 619 CB SER A 45 26.885 -12.250 9.160 1.00 0.00 C ATOM 620 OG SER A 45 26.579 -10.962 8.654 1.00 0.00 O ATOM 0 H SER A 45 24.745 -13.761 9.382 1.00 0.00 H new ATOM 0 HA SER A 45 26.550 -12.995 7.172 1.00 0.00 H new ATOM 0 HB2 SER A 45 26.404 -12.387 10.128 1.00 0.00 H new ATOM 0 HB3 SER A 45 27.959 -12.334 9.323 1.00 0.00 H new ATOM 0 HG SER A 45 26.883 -10.280 9.289 1.00 0.00 H new ATOM 626 N GLY A 46 28.485 -14.572 7.844 1.00 0.00 N ATOM 627 CA GLY A 46 29.376 -15.711 7.965 1.00 0.00 C ATOM 628 C GLY A 46 29.327 -16.342 9.342 1.00 0.00 C ATOM 629 O GLY A 46 30.281 -16.192 10.104 1.00 0.00 O ATOM 0 H GLY A 46 28.867 -13.783 7.323 1.00 0.00 H new ATOM 0 HA2 GLY A 46 29.110 -16.458 7.217 1.00 0.00 H new ATOM 0 HA3 GLY A 46 30.397 -15.394 7.750 1.00 0.00 H new TER 633 GLY A 46 HETATM 634 ZN ZN A 201 -3.236 1.525 0.935 1.00 0.00 ZN