USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 286 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 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 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=-0.00248 USER MOD Single : A 3 SER OG : rot 180:sc= -0.068 USER MOD Single : A 5 SER OG : rot -61:sc= 0.147 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.504) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 36:sc= 0.0837 USER MOD Single : A 21 SER OG : rot 80:sc= 0.343 USER MOD Single : A 23 ASN : amide:sc= -0.936 K(o=-0.94,f=-3.8!) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 28 GLN : amide:sc=-0.00614 X(o=-0.0061,f=-0.0013) USER MOD Single : A 30 GLN : amide:sc= -0.0136 K(o=-0.014,f=-1.4) USER MOD Single : A 31 LYS NZ :NH3+ -140:sc= 0.0339 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 24:sc= 0.306 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.896 -27.454 1.521 1.00 0.00 N ATOM 2 CA GLY A 1 -18.633 -26.219 1.330 1.00 0.00 C ATOM 3 C GLY A 1 -18.019 -25.055 2.082 1.00 0.00 C ATOM 4 O GLY A 1 -17.637 -25.190 3.245 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.356 -28.219 0.987 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.921 -27.332 1.181 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.883 -27.697 2.532 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.669 -25.982 0.267 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.662 -26.359 1.661 1.00 0.00 H new ATOM 8 N SER A 2 -17.921 -23.909 1.417 1.00 0.00 N ATOM 9 CA SER A 2 -17.343 -22.717 2.027 1.00 0.00 C ATOM 10 C SER A 2 -18.020 -21.455 1.503 1.00 0.00 C ATOM 11 O SER A 2 -18.230 -21.304 0.300 1.00 0.00 O ATOM 12 CB SER A 2 -15.839 -22.655 1.751 1.00 0.00 C ATOM 13 OG SER A 2 -15.190 -23.834 2.196 1.00 0.00 O ATOM 0 H SER A 2 -18.235 -23.780 0.455 1.00 0.00 H new ATOM 0 HA SER A 2 -17.506 -22.775 3.103 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.667 -22.523 0.683 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.409 -21.788 2.253 1.00 0.00 H new ATOM 0 HG SER A 2 -14.231 -23.770 2.007 1.00 0.00 H new ATOM 19 N SER A 3 -18.359 -20.550 2.416 1.00 0.00 N ATOM 20 CA SER A 3 -19.017 -19.302 2.047 1.00 0.00 C ATOM 21 C SER A 3 -18.272 -18.611 0.909 1.00 0.00 C ATOM 22 O SER A 3 -18.874 -18.204 -0.084 1.00 0.00 O ATOM 23 CB SER A 3 -19.100 -18.369 3.257 1.00 0.00 C ATOM 24 OG SER A 3 -17.811 -18.080 3.768 1.00 0.00 O ATOM 0 H SER A 3 -18.189 -20.658 3.416 1.00 0.00 H new ATOM 0 HA SER A 3 -20.026 -19.538 1.708 1.00 0.00 H new ATOM 0 HB2 SER A 3 -19.598 -17.442 2.972 1.00 0.00 H new ATOM 0 HB3 SER A 3 -19.708 -18.831 4.035 1.00 0.00 H new ATOM 0 HG SER A 3 -17.892 -17.481 4.539 1.00 0.00 H new ATOM 30 N GLY A 4 -16.957 -18.484 1.061 1.00 0.00 N ATOM 31 CA GLY A 4 -16.151 -17.843 0.039 1.00 0.00 C ATOM 32 C GLY A 4 -15.071 -16.955 0.624 1.00 0.00 C ATOM 33 O GLY A 4 -15.366 -15.928 1.235 1.00 0.00 O ATOM 0 H GLY A 4 -16.436 -18.814 1.874 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.689 -18.607 -0.587 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.796 -17.248 -0.607 1.00 0.00 H new ATOM 37 N SER A 5 -13.816 -17.353 0.440 1.00 0.00 N ATOM 38 CA SER A 5 -12.688 -16.588 0.959 1.00 0.00 C ATOM 39 C SER A 5 -11.967 -15.852 -0.165 1.00 0.00 C ATOM 40 O SER A 5 -10.817 -16.155 -0.483 1.00 0.00 O ATOM 41 CB SER A 5 -11.711 -17.513 1.688 1.00 0.00 C ATOM 42 OG SER A 5 -10.607 -16.787 2.201 1.00 0.00 O ATOM 0 H SER A 5 -13.555 -18.200 -0.064 1.00 0.00 H new ATOM 0 HA SER A 5 -13.074 -15.850 1.663 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.226 -18.021 2.503 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.357 -18.284 1.004 1.00 0.00 H new ATOM 0 HG SER A 5 -10.118 -16.369 1.462 1.00 0.00 H new ATOM 48 N SER A 6 -12.651 -14.882 -0.763 1.00 0.00 N ATOM 49 CA SER A 6 -12.079 -14.104 -1.855 1.00 0.00 C ATOM 50 C SER A 6 -10.643 -13.696 -1.537 1.00 0.00 C ATOM 51 O SER A 6 -10.315 -13.378 -0.395 1.00 0.00 O ATOM 52 CB SER A 6 -12.927 -12.859 -2.122 1.00 0.00 C ATOM 53 OG SER A 6 -14.061 -13.174 -2.912 1.00 0.00 O ATOM 0 H SER A 6 -13.603 -14.616 -0.509 1.00 0.00 H new ATOM 0 HA SER A 6 -12.072 -14.729 -2.748 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.249 -12.424 -1.176 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.324 -12.106 -2.630 1.00 0.00 H new ATOM 0 HG SER A 6 -14.587 -12.362 -3.067 1.00 0.00 H new ATOM 59 N GLY A 7 -9.791 -13.708 -2.558 1.00 0.00 N ATOM 60 CA GLY A 7 -8.401 -13.338 -2.368 1.00 0.00 C ATOM 61 C GLY A 7 -7.832 -12.592 -3.559 1.00 0.00 C ATOM 62 O GLY A 7 -7.112 -13.169 -4.374 1.00 0.00 O ATOM 0 H GLY A 7 -10.039 -13.967 -3.513 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.312 -12.716 -1.477 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.810 -14.236 -2.190 1.00 0.00 H new ATOM 66 N GLU A 8 -8.156 -11.307 -3.660 1.00 0.00 N ATOM 67 CA GLU A 8 -7.673 -10.483 -4.762 1.00 0.00 C ATOM 68 C GLU A 8 -8.087 -9.026 -4.574 1.00 0.00 C ATOM 69 O GLU A 8 -9.165 -8.737 -4.055 1.00 0.00 O ATOM 70 CB GLU A 8 -8.210 -11.009 -6.095 1.00 0.00 C ATOM 71 CG GLU A 8 -9.727 -11.025 -6.177 1.00 0.00 C ATOM 72 CD GLU A 8 -10.233 -11.132 -7.602 1.00 0.00 C ATOM 73 OE1 GLU A 8 -9.682 -11.949 -8.369 1.00 0.00 O ATOM 74 OE2 GLU A 8 -11.182 -10.399 -7.950 1.00 0.00 O ATOM 0 H GLU A 8 -8.750 -10.814 -2.993 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.584 -10.535 -4.771 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.817 -10.393 -6.904 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.835 -12.020 -6.254 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.110 -11.864 -5.596 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.121 -10.116 -5.723 1.00 0.00 H new ATOM 81 N LYS A 9 -7.222 -8.112 -5.000 1.00 0.00 N ATOM 82 CA LYS A 9 -7.496 -6.685 -4.881 1.00 0.00 C ATOM 83 C LYS A 9 -7.002 -5.931 -6.112 1.00 0.00 C ATOM 84 O LYS A 9 -5.974 -6.264 -6.702 1.00 0.00 O ATOM 85 CB LYS A 9 -6.830 -6.121 -3.623 1.00 0.00 C ATOM 86 CG LYS A 9 -7.158 -6.898 -2.361 1.00 0.00 C ATOM 87 CD LYS A 9 -8.614 -6.725 -1.962 1.00 0.00 C ATOM 88 CE LYS A 9 -8.800 -5.536 -1.032 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.566 -5.904 0.392 1.00 0.00 N ATOM 0 H LYS A 9 -6.325 -8.334 -5.431 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.575 -6.552 -4.805 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.749 -6.115 -3.766 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.140 -5.084 -3.492 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.946 -7.956 -2.518 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.515 -6.562 -1.548 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.223 -6.588 -2.855 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.968 -7.631 -1.471 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.113 -4.740 -1.319 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.810 -5.142 -1.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.202 -5.078 0.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.461 -6.215 0.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.871 -6.677 0.441 1.00 0.00 H new ATOM 103 N PRO A 10 -7.749 -4.890 -6.508 1.00 0.00 N ATOM 104 CA PRO A 10 -7.405 -4.066 -7.671 1.00 0.00 C ATOM 105 C PRO A 10 -6.165 -3.211 -7.430 1.00 0.00 C ATOM 106 O PRO A 10 -5.516 -2.762 -8.374 1.00 0.00 O ATOM 107 CB PRO A 10 -8.639 -3.179 -7.855 1.00 0.00 C ATOM 108 CG PRO A 10 -9.259 -3.108 -6.502 1.00 0.00 C ATOM 109 CD PRO A 10 -8.986 -4.436 -5.851 1.00 0.00 C ATOM 0 HA PRO A 10 -7.166 -4.673 -8.544 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.364 -2.188 -8.217 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.328 -3.605 -8.584 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.831 -2.292 -5.919 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.331 -2.921 -6.573 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.855 -4.336 -4.773 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.806 -5.137 -6.009 1.00 0.00 H new ATOM 117 N TYR A 11 -5.843 -2.991 -6.160 1.00 0.00 N ATOM 118 CA TYR A 11 -4.682 -2.187 -5.795 1.00 0.00 C ATOM 119 C TYR A 11 -3.606 -3.050 -5.143 1.00 0.00 C ATOM 120 O TYR A 11 -3.819 -3.627 -4.077 1.00 0.00 O ATOM 121 CB TYR A 11 -5.093 -1.061 -4.846 1.00 0.00 C ATOM 122 CG TYR A 11 -6.237 -0.219 -5.364 1.00 0.00 C ATOM 123 CD1 TYR A 11 -6.037 0.712 -6.377 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.517 -0.354 -4.842 1.00 0.00 C ATOM 125 CE1 TYR A 11 -7.079 1.483 -6.853 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.565 0.413 -5.313 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.341 1.330 -6.318 1.00 0.00 C ATOM 128 OH TYR A 11 -9.382 2.096 -6.790 1.00 0.00 O ATOM 0 H TYR A 11 -6.369 -3.358 -5.367 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.271 -1.753 -6.706 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.376 -1.492 -3.886 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.232 -0.417 -4.665 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.050 0.834 -6.799 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.696 -1.071 -4.054 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.907 2.202 -7.640 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.554 0.295 -4.896 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.203 1.864 -6.308 1.00 0.00 H new ATOM 138 N SER A 12 -2.449 -3.133 -5.792 1.00 0.00 N ATOM 139 CA SER A 12 -1.339 -3.927 -5.278 1.00 0.00 C ATOM 140 C SER A 12 -0.009 -3.217 -5.512 1.00 0.00 C ATOM 141 O SER A 12 0.263 -2.728 -6.608 1.00 0.00 O ATOM 142 CB SER A 12 -1.319 -5.305 -5.943 1.00 0.00 C ATOM 143 OG SER A 12 -0.236 -6.085 -5.468 1.00 0.00 O ATOM 0 H SER A 12 -2.256 -2.660 -6.675 1.00 0.00 H new ATOM 0 HA SER A 12 -1.480 -4.052 -4.204 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.258 -5.822 -5.744 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.241 -5.189 -7.024 1.00 0.00 H new ATOM 0 HG SER A 12 -0.247 -6.961 -5.907 1.00 0.00 H new ATOM 149 N CYS A 13 0.818 -3.166 -4.473 1.00 0.00 N ATOM 150 CA CYS A 13 2.120 -2.516 -4.562 1.00 0.00 C ATOM 151 C CYS A 13 3.147 -3.443 -5.207 1.00 0.00 C ATOM 152 O CYS A 13 2.931 -4.650 -5.308 1.00 0.00 O ATOM 153 CB CYS A 13 2.600 -2.095 -3.172 1.00 0.00 C ATOM 154 SG CYS A 13 3.664 -0.616 -3.169 1.00 0.00 S ATOM 0 H CYS A 13 0.609 -3.567 -3.559 1.00 0.00 H new ATOM 0 HA CYS A 13 2.013 -1.629 -5.186 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.731 -1.906 -2.541 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.147 -2.924 -2.722 1.00 0.00 H new ATOM 159 N ALA A 14 4.263 -2.868 -5.642 1.00 0.00 N ATOM 160 CA ALA A 14 5.324 -3.642 -6.275 1.00 0.00 C ATOM 161 C ALA A 14 6.569 -3.689 -5.396 1.00 0.00 C ATOM 162 O ALA A 14 7.260 -4.705 -5.339 1.00 0.00 O ATOM 163 CB ALA A 14 5.661 -3.057 -7.639 1.00 0.00 C ATOM 0 H ALA A 14 4.456 -1.869 -5.568 1.00 0.00 H new ATOM 0 HA ALA A 14 4.966 -4.663 -6.407 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.455 -3.644 -8.101 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.775 -3.081 -8.274 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.995 -2.026 -7.520 1.00 0.00 H new ATOM 169 N GLU A 15 6.847 -2.584 -4.712 1.00 0.00 N ATOM 170 CA GLU A 15 8.010 -2.501 -3.836 1.00 0.00 C ATOM 171 C GLU A 15 7.831 -3.389 -2.608 1.00 0.00 C ATOM 172 O GLU A 15 8.674 -4.236 -2.313 1.00 0.00 O ATOM 173 CB GLU A 15 8.247 -1.053 -3.402 1.00 0.00 C ATOM 174 CG GLU A 15 8.507 -0.105 -4.561 1.00 0.00 C ATOM 175 CD GLU A 15 8.738 1.323 -4.106 1.00 0.00 C ATOM 176 OE1 GLU A 15 9.335 1.513 -3.026 1.00 0.00 O ATOM 177 OE2 GLU A 15 8.320 2.251 -4.830 1.00 0.00 O ATOM 0 H GLU A 15 6.284 -1.735 -4.747 1.00 0.00 H new ATOM 0 HA GLU A 15 8.878 -2.852 -4.393 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.378 -0.703 -2.845 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.097 -1.021 -2.720 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.377 -0.450 -5.119 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.659 -0.132 -5.245 1.00 0.00 H new ATOM 184 N CYS A 16 6.727 -3.188 -1.896 1.00 0.00 N ATOM 185 CA CYS A 16 6.436 -3.968 -0.700 1.00 0.00 C ATOM 186 C CYS A 16 5.523 -5.146 -1.027 1.00 0.00 C ATOM 187 O CYS A 16 5.495 -6.144 -0.306 1.00 0.00 O ATOM 188 CB CYS A 16 5.784 -3.084 0.365 1.00 0.00 C ATOM 189 SG CYS A 16 4.074 -2.592 -0.023 1.00 0.00 S ATOM 0 H CYS A 16 6.019 -2.491 -2.127 1.00 0.00 H new ATOM 0 HA CYS A 16 7.378 -4.357 -0.313 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.791 -3.615 1.317 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.388 -2.186 0.497 1.00 0.00 H new ATOM 194 N LYS A 17 4.778 -5.024 -2.120 1.00 0.00 N ATOM 195 CA LYS A 17 3.864 -6.077 -2.546 1.00 0.00 C ATOM 196 C LYS A 17 2.701 -6.217 -1.569 1.00 0.00 C ATOM 197 O LYS A 17 2.407 -7.312 -1.093 1.00 0.00 O ATOM 198 CB LYS A 17 4.608 -7.409 -2.663 1.00 0.00 C ATOM 199 CG LYS A 17 5.881 -7.325 -3.488 1.00 0.00 C ATOM 200 CD LYS A 17 5.577 -7.227 -4.973 1.00 0.00 C ATOM 201 CE LYS A 17 5.135 -8.567 -5.541 1.00 0.00 C ATOM 202 NZ LYS A 17 6.295 -9.450 -5.845 1.00 0.00 N ATOM 0 H LYS A 17 4.789 -4.205 -2.728 1.00 0.00 H new ATOM 0 HA LYS A 17 3.464 -5.803 -3.522 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.856 -7.766 -1.663 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.944 -8.149 -3.110 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.461 -6.456 -3.176 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.497 -8.204 -3.299 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.795 -6.485 -5.137 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.463 -6.880 -5.505 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.477 -9.064 -4.828 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.555 -8.403 -6.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.952 -10.353 -6.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.910 -8.987 -6.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.834 -9.628 -4.973 1.00 0.00 H new ATOM 216 N GLU A 18 2.043 -5.099 -1.276 1.00 0.00 N ATOM 217 CA GLU A 18 0.912 -5.099 -0.356 1.00 0.00 C ATOM 218 C GLU A 18 -0.394 -4.836 -1.100 1.00 0.00 C ATOM 219 O GLU A 18 -0.464 -3.967 -1.971 1.00 0.00 O ATOM 220 CB GLU A 18 1.112 -4.043 0.733 1.00 0.00 C ATOM 221 CG GLU A 18 0.297 -4.302 1.989 1.00 0.00 C ATOM 222 CD GLU A 18 -1.197 -4.269 1.733 1.00 0.00 C ATOM 223 OE1 GLU A 18 -1.644 -3.420 0.934 1.00 0.00 O ATOM 224 OE2 GLU A 18 -1.919 -5.094 2.332 1.00 0.00 O ATOM 0 H GLU A 18 2.274 -4.183 -1.662 1.00 0.00 H new ATOM 0 HA GLU A 18 0.854 -6.083 0.108 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.169 -4.002 0.998 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.845 -3.065 0.332 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.570 -5.274 2.400 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.549 -3.555 2.742 1.00 0.00 H new ATOM 231 N THR A 19 -1.430 -5.594 -0.752 1.00 0.00 N ATOM 232 CA THR A 19 -2.733 -5.446 -1.387 1.00 0.00 C ATOM 233 C THR A 19 -3.614 -4.473 -0.613 1.00 0.00 C ATOM 234 O THR A 19 -3.749 -4.577 0.607 1.00 0.00 O ATOM 235 CB THR A 19 -3.460 -6.799 -1.501 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.521 -7.432 -0.218 1.00 0.00 O ATOM 237 CG2 THR A 19 -2.750 -7.713 -2.489 1.00 0.00 C ATOM 0 H THR A 19 -1.391 -6.317 -0.033 1.00 0.00 H new ATOM 0 HA THR A 19 -2.554 -5.053 -2.388 1.00 0.00 H new ATOM 0 HB THR A 19 -4.471 -6.614 -1.863 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.644 -6.752 0.477 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.281 -8.663 -2.553 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.730 -7.241 -3.471 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.729 -7.891 -2.151 1.00 0.00 H new ATOM 245 N PHE A 20 -4.214 -3.527 -1.328 1.00 0.00 N ATOM 246 CA PHE A 20 -5.083 -2.534 -0.707 1.00 0.00 C ATOM 247 C PHE A 20 -6.499 -2.623 -1.270 1.00 0.00 C ATOM 248 O PHE A 20 -6.707 -3.108 -2.382 1.00 0.00 O ATOM 249 CB PHE A 20 -4.523 -1.127 -0.925 1.00 0.00 C ATOM 250 CG PHE A 20 -3.099 -0.972 -0.472 1.00 0.00 C ATOM 251 CD1 PHE A 20 -2.053 -1.400 -1.273 1.00 0.00 C ATOM 252 CD2 PHE A 20 -2.807 -0.397 0.754 1.00 0.00 C ATOM 253 CE1 PHE A 20 -0.742 -1.259 -0.858 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.498 -0.253 1.175 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.464 -0.684 0.367 1.00 0.00 C ATOM 0 H PHE A 20 -4.114 -3.427 -2.338 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.122 -2.740 0.363 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.588 -0.879 -1.984 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.146 -0.410 -0.391 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.264 -1.849 -2.232 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.612 -0.057 1.389 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.065 -1.598 -1.491 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.284 0.196 2.134 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.560 -0.572 0.692 1.00 0.00 H new ATOM 265 N SER A 21 -7.468 -2.151 -0.492 1.00 0.00 N ATOM 266 CA SER A 21 -8.865 -2.181 -0.910 1.00 0.00 C ATOM 267 C SER A 21 -9.254 -0.875 -1.597 1.00 0.00 C ATOM 268 O SER A 21 -9.929 -0.881 -2.627 1.00 0.00 O ATOM 269 CB SER A 21 -9.775 -2.426 0.296 1.00 0.00 C ATOM 270 OG SER A 21 -9.804 -1.297 1.151 1.00 0.00 O ATOM 0 H SER A 21 -7.312 -1.744 0.430 1.00 0.00 H new ATOM 0 HA SER A 21 -8.989 -2.997 -1.622 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.785 -2.653 -0.047 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.423 -3.296 0.850 1.00 0.00 H new ATOM 0 HG SER A 21 -10.409 -0.621 0.780 1.00 0.00 H new ATOM 276 N ASP A 22 -8.824 0.241 -1.020 1.00 0.00 N ATOM 277 CA ASP A 22 -9.126 1.555 -1.577 1.00 0.00 C ATOM 278 C ASP A 22 -7.874 2.194 -2.171 1.00 0.00 C ATOM 279 O ASP A 22 -6.768 1.999 -1.669 1.00 0.00 O ATOM 280 CB ASP A 22 -9.716 2.465 -0.499 1.00 0.00 C ATOM 281 CG ASP A 22 -11.129 2.072 -0.118 1.00 0.00 C ATOM 282 OD1 ASP A 22 -11.442 0.863 -0.165 1.00 0.00 O ATOM 283 OD2 ASP A 22 -11.923 2.971 0.228 1.00 0.00 O ATOM 0 H ASP A 22 -8.265 0.263 -0.167 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.859 1.426 -2.374 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -9.082 2.432 0.387 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.712 3.495 -0.856 1.00 0.00 H new ATOM 288 N ASN A 23 -8.058 2.956 -3.244 1.00 0.00 N ATOM 289 CA ASN A 23 -6.943 3.623 -3.907 1.00 0.00 C ATOM 290 C ASN A 23 -6.271 4.622 -2.971 1.00 0.00 C ATOM 291 O ASN A 23 -5.052 4.608 -2.804 1.00 0.00 O ATOM 292 CB ASN A 23 -7.429 4.337 -5.170 1.00 0.00 C ATOM 293 CG ASN A 23 -6.491 5.448 -5.603 1.00 0.00 C ATOM 294 OD1 ASN A 23 -5.283 5.380 -5.373 1.00 0.00 O ATOM 295 ND2 ASN A 23 -7.044 6.478 -6.232 1.00 0.00 N ATOM 0 H ASN A 23 -8.968 3.127 -3.673 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.211 2.865 -4.184 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.528 3.613 -5.979 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.421 4.752 -4.991 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.463 7.255 -6.546 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.050 6.492 -6.401 1.00 0.00 H new ATOM 302 N ASN A 24 -7.075 5.487 -2.362 1.00 0.00 N ATOM 303 CA ASN A 24 -6.558 6.494 -1.442 1.00 0.00 C ATOM 304 C ASN A 24 -5.509 5.892 -0.511 1.00 0.00 C ATOM 305 O ASN A 24 -4.516 6.538 -0.179 1.00 0.00 O ATOM 306 CB ASN A 24 -7.699 7.098 -0.620 1.00 0.00 C ATOM 307 CG ASN A 24 -8.364 8.264 -1.325 1.00 0.00 C ATOM 308 OD1 ASN A 24 -8.316 8.372 -2.551 1.00 0.00 O ATOM 309 ND2 ASN A 24 -8.988 9.145 -0.552 1.00 0.00 N ATOM 0 H ASN A 24 -8.087 5.511 -2.489 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.087 7.281 -2.031 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.443 6.328 -0.416 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.313 7.432 0.343 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.453 9.951 -0.970 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.003 9.016 0.460 1.00 0.00 H new ATOM 316 N ARG A 25 -5.738 4.651 -0.094 1.00 0.00 N ATOM 317 CA ARG A 25 -4.814 3.962 0.799 1.00 0.00 C ATOM 318 C ARG A 25 -3.506 3.639 0.083 1.00 0.00 C ATOM 319 O ARG A 25 -2.429 3.694 0.679 1.00 0.00 O ATOM 320 CB ARG A 25 -5.449 2.676 1.330 1.00 0.00 C ATOM 321 CG ARG A 25 -6.685 2.913 2.182 1.00 0.00 C ATOM 322 CD ARG A 25 -6.964 1.733 3.100 1.00 0.00 C ATOM 323 NE ARG A 25 -8.367 1.672 3.502 1.00 0.00 N ATOM 324 CZ ARG A 25 -8.789 1.068 4.607 1.00 0.00 C ATOM 325 NH1 ARG A 25 -7.921 0.477 5.416 1.00 0.00 N ATOM 326 NH2 ARG A 25 -10.082 1.055 4.904 1.00 0.00 N ATOM 0 H ARG A 25 -6.555 4.102 -0.360 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.595 4.624 1.637 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.716 2.038 0.487 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.710 2.133 1.920 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.549 3.815 2.778 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.546 3.084 1.536 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.692 0.807 2.593 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.336 1.808 3.987 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.060 2.118 2.901 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.926 0.485 5.191 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.248 0.014 6.264 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.752 1.509 4.284 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.406 0.591 5.753 1.00 0.00 H new ATOM 340 N LEU A 26 -3.607 3.300 -1.198 1.00 0.00 N ATOM 341 CA LEU A 26 -2.432 2.967 -1.996 1.00 0.00 C ATOM 342 C LEU A 26 -1.676 4.228 -2.405 1.00 0.00 C ATOM 343 O LEU A 26 -0.487 4.372 -2.119 1.00 0.00 O ATOM 344 CB LEU A 26 -2.843 2.179 -3.241 1.00 0.00 C ATOM 345 CG LEU A 26 -1.707 1.757 -4.173 1.00 0.00 C ATOM 346 CD1 LEU A 26 -1.075 0.460 -3.691 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.216 1.606 -5.599 1.00 0.00 C ATOM 0 H LEU A 26 -4.490 3.249 -1.706 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.771 2.351 -1.385 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.375 1.283 -2.920 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.549 2.782 -3.812 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.944 2.536 -4.161 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.268 0.175 -4.367 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.675 0.601 -2.687 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.829 -0.327 -3.673 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.394 1.305 -6.249 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.998 0.847 -5.628 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.621 2.557 -5.943 1.00 0.00 H new ATOM 359 N VAL A 27 -2.374 5.140 -3.074 1.00 0.00 N ATOM 360 CA VAL A 27 -1.770 6.390 -3.519 1.00 0.00 C ATOM 361 C VAL A 27 -1.072 7.103 -2.367 1.00 0.00 C ATOM 362 O VAL A 27 -0.090 7.816 -2.571 1.00 0.00 O ATOM 363 CB VAL A 27 -2.822 7.334 -4.132 1.00 0.00 C ATOM 364 CG1 VAL A 27 -3.844 7.746 -3.084 1.00 0.00 C ATOM 365 CG2 VAL A 27 -2.150 8.554 -4.742 1.00 0.00 C ATOM 0 H VAL A 27 -3.359 5.036 -3.320 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.035 6.133 -4.282 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.346 6.801 -4.926 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.579 8.413 -3.535 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.347 6.859 -2.698 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.340 8.262 -2.267 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.907 9.210 -5.171 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.600 9.091 -3.969 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.460 8.237 -5.524 1.00 0.00 H new ATOM 375 N GLN A 28 -1.586 6.906 -1.157 1.00 0.00 N ATOM 376 CA GLN A 28 -1.011 7.532 0.028 1.00 0.00 C ATOM 377 C GLN A 28 0.117 6.680 0.600 1.00 0.00 C ATOM 378 O GLN A 28 1.130 7.203 1.064 1.00 0.00 O ATOM 379 CB GLN A 28 -2.090 7.751 1.089 1.00 0.00 C ATOM 380 CG GLN A 28 -2.928 8.998 0.857 1.00 0.00 C ATOM 381 CD GLN A 28 -2.222 10.265 1.299 1.00 0.00 C ATOM 382 OE1 GLN A 28 -2.264 10.636 2.472 1.00 0.00 O ATOM 383 NE2 GLN A 28 -1.568 10.937 0.359 1.00 0.00 N ATOM 0 H GLN A 28 -2.399 6.318 -0.972 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.599 8.498 -0.265 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.747 6.881 1.112 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.616 7.819 2.068 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.174 9.074 -0.202 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.870 8.904 1.397 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -1.559 10.593 -0.601 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.074 11.797 0.597 1.00 0.00 H new ATOM 392 N HIS A 29 -0.066 5.363 0.565 1.00 0.00 N ATOM 393 CA HIS A 29 0.936 4.438 1.081 1.00 0.00 C ATOM 394 C HIS A 29 2.224 4.523 0.266 1.00 0.00 C ATOM 395 O HIS A 29 3.321 4.544 0.824 1.00 0.00 O ATOM 396 CB HIS A 29 0.399 3.007 1.059 1.00 0.00 C ATOM 397 CG HIS A 29 1.470 1.966 0.943 1.00 0.00 C ATOM 398 ND1 HIS A 29 1.988 1.294 2.030 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.121 1.483 -0.141 1.00 0.00 C ATOM 400 CE1 HIS A 29 2.911 0.443 1.621 1.00 0.00 C ATOM 401 NE2 HIS A 29 3.011 0.538 0.307 1.00 0.00 N ATOM 0 H HIS A 29 -0.899 4.913 0.185 1.00 0.00 H new ATOM 0 HA HIS A 29 1.158 4.719 2.110 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.173 2.828 1.970 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.292 2.900 0.223 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.703 1.433 2.999 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.969 1.785 -1.167 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.486 -0.218 2.253 1.00 0.00 H new ATOM 409 N GLN A 30 2.081 4.571 -1.054 1.00 0.00 N ATOM 410 CA GLN A 30 3.233 4.652 -1.944 1.00 0.00 C ATOM 411 C GLN A 30 4.155 5.798 -1.539 1.00 0.00 C ATOM 412 O GLN A 30 5.363 5.748 -1.767 1.00 0.00 O ATOM 413 CB GLN A 30 2.774 4.839 -3.391 1.00 0.00 C ATOM 414 CG GLN A 30 2.103 3.609 -3.980 1.00 0.00 C ATOM 415 CD GLN A 30 1.886 3.721 -5.476 1.00 0.00 C ATOM 416 OE1 GLN A 30 2.397 4.637 -6.122 1.00 0.00 O ATOM 417 NE2 GLN A 30 1.126 2.788 -6.036 1.00 0.00 N ATOM 0 H GLN A 30 1.179 4.555 -1.531 1.00 0.00 H new ATOM 0 HA GLN A 30 3.788 3.717 -1.864 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.080 5.679 -3.438 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.635 5.102 -4.005 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.714 2.731 -3.770 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.143 3.453 -3.488 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.723 2.047 -5.463 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.945 2.812 -7.040 1.00 0.00 H new ATOM 426 N LYS A 31 3.576 6.832 -0.937 1.00 0.00 N ATOM 427 CA LYS A 31 4.344 7.991 -0.498 1.00 0.00 C ATOM 428 C LYS A 31 5.484 7.571 0.424 1.00 0.00 C ATOM 429 O LYS A 31 6.572 8.144 0.381 1.00 0.00 O ATOM 430 CB LYS A 31 3.433 8.989 0.221 1.00 0.00 C ATOM 431 CG LYS A 31 2.196 9.367 -0.575 1.00 0.00 C ATOM 432 CD LYS A 31 2.450 10.577 -1.459 1.00 0.00 C ATOM 433 CE LYS A 31 1.541 10.577 -2.679 1.00 0.00 C ATOM 434 NZ LYS A 31 2.084 9.728 -3.775 1.00 0.00 N ATOM 0 H LYS A 31 2.577 6.891 -0.742 1.00 0.00 H new ATOM 0 HA LYS A 31 4.771 8.468 -1.380 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.124 8.563 1.176 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.002 9.892 0.443 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.887 8.523 -1.192 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.374 9.580 0.108 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.289 11.489 -0.884 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.492 10.582 -1.780 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.553 10.216 -2.395 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.416 11.598 -3.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.928 10.199 -4.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.104 9.584 -3.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.600 8.807 -3.773 1.00 0.00 H new ATOM 448 N MET A 32 5.227 6.567 1.255 1.00 0.00 N ATOM 449 CA MET A 32 6.234 6.069 2.186 1.00 0.00 C ATOM 450 C MET A 32 7.423 5.478 1.435 1.00 0.00 C ATOM 451 O MET A 32 8.523 5.373 1.979 1.00 0.00 O ATOM 452 CB MET A 32 5.626 5.015 3.112 1.00 0.00 C ATOM 453 CG MET A 32 5.037 5.594 4.389 1.00 0.00 C ATOM 454 SD MET A 32 3.877 4.470 5.191 1.00 0.00 S ATOM 455 CE MET A 32 2.743 5.635 5.942 1.00 0.00 C ATOM 0 H MET A 32 4.331 6.082 1.303 1.00 0.00 H new ATOM 0 HA MET A 32 6.586 6.909 2.785 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.846 4.477 2.573 1.00 0.00 H new ATOM 0 HB3 MET A 32 6.394 4.287 3.373 1.00 0.00 H new ATOM 0 HG2 MET A 32 5.844 5.832 5.082 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.529 6.530 4.158 1.00 0.00 H new ATOM 0 HE1 MET A 32 1.964 5.091 6.477 1.00 0.00 H new ATOM 0 HE2 MET A 32 3.286 6.273 6.640 1.00 0.00 H new ATOM 0 HE3 MET A 32 2.288 6.251 5.167 1.00 0.00 H new ATOM 465 N HIS A 33 7.195 5.094 0.183 1.00 0.00 N ATOM 466 CA HIS A 33 8.249 4.514 -0.643 1.00 0.00 C ATOM 467 C HIS A 33 9.090 5.606 -1.296 1.00 0.00 C ATOM 468 O HIS A 33 9.751 5.374 -2.309 1.00 0.00 O ATOM 469 CB HIS A 33 7.644 3.609 -1.716 1.00 0.00 C ATOM 470 CG HIS A 33 7.179 2.285 -1.191 1.00 0.00 C ATOM 471 ND1 HIS A 33 8.028 1.364 -0.615 1.00 0.00 N ATOM 472 CD2 HIS A 33 5.945 1.731 -1.156 1.00 0.00 C ATOM 473 CE1 HIS A 33 7.337 0.299 -0.250 1.00 0.00 C ATOM 474 NE2 HIS A 33 6.070 0.497 -0.566 1.00 0.00 N ATOM 0 H HIS A 33 6.291 5.174 -0.282 1.00 0.00 H new ATOM 0 HA HIS A 33 8.896 3.919 0.001 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.802 4.122 -2.180 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.385 3.441 -2.498 1.00 0.00 H new ATOM 0 HD1 HIS A 33 9.033 1.486 -0.490 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.032 2.176 -1.523 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.739 -0.583 0.226 1.00 0.00 H new ATOM 482 N THR A 34 9.061 6.799 -0.711 1.00 0.00 N ATOM 483 CA THR A 34 9.819 7.927 -1.237 1.00 0.00 C ATOM 484 C THR A 34 11.158 8.071 -0.522 1.00 0.00 C ATOM 485 O THR A 34 11.268 7.799 0.674 1.00 0.00 O ATOM 486 CB THR A 34 9.033 9.245 -1.100 1.00 0.00 C ATOM 487 OG1 THR A 34 9.754 10.313 -1.724 1.00 0.00 O ATOM 488 CG2 THR A 34 8.787 9.580 0.363 1.00 0.00 C ATOM 0 H THR A 34 8.520 7.009 0.128 1.00 0.00 H new ATOM 0 HA THR A 34 9.994 7.725 -2.294 1.00 0.00 H new ATOM 0 HB THR A 34 8.070 9.120 -1.594 1.00 0.00 H new ATOM 0 HG1 THR A 34 9.247 11.147 -1.634 1.00 0.00 H new ATOM 0 HG21 THR A 34 8.231 10.515 0.434 1.00 0.00 H new ATOM 0 HG22 THR A 34 8.212 8.779 0.828 1.00 0.00 H new ATOM 0 HG23 THR A 34 9.742 9.687 0.877 1.00 0.00 H new ATOM 496 N VAL A 35 12.175 8.503 -1.261 1.00 0.00 N ATOM 497 CA VAL A 35 13.507 8.685 -0.697 1.00 0.00 C ATOM 498 C VAL A 35 13.693 10.105 -0.176 1.00 0.00 C ATOM 499 O VAL A 35 13.788 11.057 -0.952 1.00 0.00 O ATOM 500 CB VAL A 35 14.603 8.384 -1.737 1.00 0.00 C ATOM 501 CG1 VAL A 35 14.296 9.082 -3.054 1.00 0.00 C ATOM 502 CG2 VAL A 35 15.967 8.800 -1.209 1.00 0.00 C ATOM 0 H VAL A 35 12.102 8.733 -2.252 1.00 0.00 H new ATOM 0 HA VAL A 35 13.599 7.982 0.131 1.00 0.00 H new ATOM 0 HB VAL A 35 14.622 7.309 -1.919 1.00 0.00 H new ATOM 0 HG11 VAL A 35 15.081 8.858 -3.776 1.00 0.00 H new ATOM 0 HG12 VAL A 35 13.338 8.730 -3.438 1.00 0.00 H new ATOM 0 HG13 VAL A 35 14.248 10.159 -2.893 1.00 0.00 H new ATOM 0 HG21 VAL A 35 16.729 8.580 -1.957 1.00 0.00 H new ATOM 0 HG22 VAL A 35 15.964 9.869 -0.997 1.00 0.00 H new ATOM 0 HG23 VAL A 35 16.186 8.249 -0.294 1.00 0.00 H new ATOM 512 N LYS A 36 13.746 10.243 1.145 1.00 0.00 N ATOM 513 CA LYS A 36 13.923 11.547 1.772 1.00 0.00 C ATOM 514 C LYS A 36 15.384 11.775 2.149 1.00 0.00 C ATOM 515 O LYS A 36 15.870 12.906 2.129 1.00 0.00 O ATOM 516 CB LYS A 36 13.041 11.661 3.017 1.00 0.00 C ATOM 517 CG LYS A 36 13.307 10.581 4.052 1.00 0.00 C ATOM 518 CD LYS A 36 12.803 10.990 5.426 1.00 0.00 C ATOM 519 CE LYS A 36 12.620 9.784 6.334 1.00 0.00 C ATOM 520 NZ LYS A 36 11.598 10.033 7.389 1.00 0.00 N ATOM 0 H LYS A 36 13.669 9.467 1.802 1.00 0.00 H new ATOM 0 HA LYS A 36 13.627 12.311 1.053 1.00 0.00 H new ATOM 0 HB2 LYS A 36 13.198 12.638 3.475 1.00 0.00 H new ATOM 0 HB3 LYS A 36 11.994 11.614 2.716 1.00 0.00 H new ATOM 0 HG2 LYS A 36 12.821 9.655 3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 36 14.377 10.378 4.101 1.00 0.00 H new ATOM 0 HD2 LYS A 36 13.508 11.686 5.881 1.00 0.00 H new ATOM 0 HD3 LYS A 36 11.855 11.518 5.325 1.00 0.00 H new ATOM 0 HE2 LYS A 36 12.323 8.922 5.737 1.00 0.00 H new ATOM 0 HE3 LYS A 36 13.572 9.534 6.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.503 9.187 7.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 11.893 10.840 7.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.683 10.246 6.943 1.00 0.00 H new ATOM 534 N SER A 37 16.078 10.695 2.491 1.00 0.00 N ATOM 535 CA SER A 37 17.483 10.779 2.874 1.00 0.00 C ATOM 536 C SER A 37 18.386 10.333 1.728 1.00 0.00 C ATOM 537 O SER A 37 18.808 9.179 1.668 1.00 0.00 O ATOM 538 CB SER A 37 17.748 9.918 4.111 1.00 0.00 C ATOM 539 OG SER A 37 18.936 10.322 4.768 1.00 0.00 O ATOM 0 H SER A 37 15.691 9.751 2.511 1.00 0.00 H new ATOM 0 HA SER A 37 17.709 11.819 3.108 1.00 0.00 H new ATOM 0 HB2 SER A 37 16.905 9.994 4.798 1.00 0.00 H new ATOM 0 HB3 SER A 37 17.828 8.871 3.819 1.00 0.00 H new ATOM 0 HG SER A 37 19.082 9.758 5.556 1.00 0.00 H new ATOM 545 N GLY A 38 18.679 11.259 0.820 1.00 0.00 N ATOM 546 CA GLY A 38 19.530 10.944 -0.312 1.00 0.00 C ATOM 547 C GLY A 38 19.189 11.766 -1.540 1.00 0.00 C ATOM 548 O GLY A 38 18.238 12.547 -1.546 1.00 0.00 O ATOM 0 H GLY A 38 18.342 12.221 0.848 1.00 0.00 H new ATOM 0 HA2 GLY A 38 20.571 11.118 -0.040 1.00 0.00 H new ATOM 0 HA3 GLY A 38 19.436 9.884 -0.550 1.00 0.00 H new ATOM 552 N PRO A 39 19.980 11.594 -2.610 1.00 0.00 N ATOM 553 CA PRO A 39 19.777 12.318 -3.868 1.00 0.00 C ATOM 554 C PRO A 39 18.520 11.864 -4.602 1.00 0.00 C ATOM 555 O PRO A 39 18.119 10.704 -4.508 1.00 0.00 O ATOM 556 CB PRO A 39 21.026 11.971 -4.682 1.00 0.00 C ATOM 557 CG PRO A 39 21.483 10.663 -4.136 1.00 0.00 C ATOM 558 CD PRO A 39 21.132 10.679 -2.674 1.00 0.00 C ATOM 0 HA PRO A 39 19.640 13.387 -3.705 1.00 0.00 H new ATOM 0 HB2 PRO A 39 20.798 11.898 -5.745 1.00 0.00 H new ATOM 0 HB3 PRO A 39 21.795 12.736 -4.573 1.00 0.00 H new ATOM 0 HG2 PRO A 39 20.992 9.834 -4.646 1.00 0.00 H new ATOM 0 HG3 PRO A 39 22.556 10.534 -4.278 1.00 0.00 H new ATOM 0 HD2 PRO A 39 20.875 9.684 -2.311 1.00 0.00 H new ATOM 0 HD3 PRO A 39 21.963 11.036 -2.065 1.00 0.00 H new ATOM 566 N SER A 40 17.902 12.786 -5.334 1.00 0.00 N ATOM 567 CA SER A 40 16.688 12.481 -6.081 1.00 0.00 C ATOM 568 C SER A 40 16.912 11.304 -7.025 1.00 0.00 C ATOM 569 O SER A 40 17.818 11.326 -7.859 1.00 0.00 O ATOM 570 CB SER A 40 16.231 13.706 -6.876 1.00 0.00 C ATOM 571 OG SER A 40 17.189 14.063 -7.858 1.00 0.00 O ATOM 0 H SER A 40 18.222 13.750 -5.425 1.00 0.00 H new ATOM 0 HA SER A 40 15.911 12.209 -5.367 1.00 0.00 H new ATOM 0 HB2 SER A 40 15.275 13.496 -7.355 1.00 0.00 H new ATOM 0 HB3 SER A 40 16.071 14.544 -6.198 1.00 0.00 H new ATOM 0 HG SER A 40 17.731 13.279 -8.086 1.00 0.00 H new ATOM 577 N SER A 41 16.081 10.276 -6.887 1.00 0.00 N ATOM 578 CA SER A 41 16.190 9.087 -7.724 1.00 0.00 C ATOM 579 C SER A 41 17.622 8.562 -7.738 1.00 0.00 C ATOM 580 O SER A 41 18.170 8.249 -8.794 1.00 0.00 O ATOM 581 CB SER A 41 15.735 9.398 -9.151 1.00 0.00 C ATOM 582 OG SER A 41 14.323 9.484 -9.229 1.00 0.00 O ATOM 0 H SER A 41 15.325 10.243 -6.203 1.00 0.00 H new ATOM 0 HA SER A 41 15.543 8.317 -7.304 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.178 10.338 -9.481 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.093 8.622 -9.827 1.00 0.00 H new ATOM 0 HG SER A 41 14.058 9.685 -10.151 1.00 0.00 H new ATOM 588 N GLY A 42 18.223 8.468 -6.555 1.00 0.00 N ATOM 589 CA GLY A 42 19.586 7.980 -6.452 1.00 0.00 C ATOM 590 C GLY A 42 19.667 6.468 -6.507 1.00 0.00 C ATOM 591 O GLY A 42 19.297 5.885 -7.525 1.00 0.00 O ATOM 0 H GLY A 42 17.790 8.721 -5.667 1.00 0.00 H new ATOM 0 HA2 GLY A 42 20.182 8.402 -7.261 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.024 8.330 -5.517 1.00 0.00 H new TER 595 GLY A 42 HETATM 596 ZN ZN A 201 4.261 -0.414 -0.863 1.00 0.00 ZN