USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 314 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 -58:sc= 0.71 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0703 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -59:sc= 0.715 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -10.1! C(o=-11!,f=-10!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=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 27 THR OG1 : rot 180:sc= -0.307 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 140:sc= -0.0876 (180deg=-1.31) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.280 -12.765 -14.915 1.00 0.00 N ATOM 2 CA GLY A 1 0.930 -13.037 -13.532 1.00 0.00 C ATOM 3 C GLY A 1 0.536 -14.483 -13.307 1.00 0.00 C ATOM 4 O GLY A 1 1.362 -15.304 -12.910 1.00 0.00 O ATOM 0 H1 GLY A 1 1.542 -11.764 -15.016 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.084 -13.363 -15.194 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.465 -12.974 -15.527 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.776 -12.790 -12.891 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.106 -12.389 -13.235 1.00 0.00 H new ATOM 8 N SER A 2 -0.731 -14.795 -13.560 1.00 0.00 N ATOM 9 CA SER A 2 -1.235 -16.151 -13.377 1.00 0.00 C ATOM 10 C SER A 2 -0.936 -16.657 -11.969 1.00 0.00 C ATOM 11 O SER A 2 -0.541 -17.808 -11.782 1.00 0.00 O ATOM 12 CB SER A 2 -0.615 -17.092 -14.412 1.00 0.00 C ATOM 13 OG SER A 2 -1.158 -18.397 -14.304 1.00 0.00 O ATOM 0 H SER A 2 -1.427 -14.127 -13.892 1.00 0.00 H new ATOM 0 HA SER A 2 -2.316 -16.132 -13.515 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.792 -16.703 -15.415 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.465 -17.131 -14.272 1.00 0.00 H new ATOM 0 HG SER A 2 -0.999 -18.744 -13.401 1.00 0.00 H new ATOM 19 N SER A 3 -1.127 -15.787 -10.982 1.00 0.00 N ATOM 20 CA SER A 3 -0.874 -16.143 -9.590 1.00 0.00 C ATOM 21 C SER A 3 -2.178 -16.459 -8.865 1.00 0.00 C ATOM 22 O SER A 3 -2.380 -17.574 -8.384 1.00 0.00 O ATOM 23 CB SER A 3 -0.142 -15.005 -8.876 1.00 0.00 C ATOM 24 OG SER A 3 1.060 -14.671 -9.547 1.00 0.00 O ATOM 0 H SER A 3 -1.456 -14.831 -11.120 1.00 0.00 H new ATOM 0 HA SER A 3 -0.246 -17.034 -9.576 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.788 -14.129 -8.824 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.080 -15.299 -7.850 1.00 0.00 H new ATOM 0 HG SER A 3 1.508 -13.940 -9.072 1.00 0.00 H new ATOM 30 N GLY A 4 -3.062 -15.469 -8.790 1.00 0.00 N ATOM 31 CA GLY A 4 -4.336 -15.660 -8.122 1.00 0.00 C ATOM 32 C GLY A 4 -4.237 -15.473 -6.621 1.00 0.00 C ATOM 33 O GLY A 4 -4.783 -16.265 -5.853 1.00 0.00 O ATOM 0 H GLY A 4 -2.918 -14.538 -9.180 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.064 -14.956 -8.526 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.709 -16.662 -8.337 1.00 0.00 H new ATOM 37 N SER A 5 -3.537 -14.424 -6.201 1.00 0.00 N ATOM 38 CA SER A 5 -3.363 -14.139 -4.782 1.00 0.00 C ATOM 39 C SER A 5 -4.567 -13.382 -4.229 1.00 0.00 C ATOM 40 O SER A 5 -5.048 -13.673 -3.134 1.00 0.00 O ATOM 41 CB SER A 5 -2.087 -13.327 -4.555 1.00 0.00 C ATOM 42 OG SER A 5 -2.235 -12.000 -5.031 1.00 0.00 O ATOM 0 H SER A 5 -3.081 -13.757 -6.824 1.00 0.00 H new ATOM 0 HA SER A 5 -3.278 -15.089 -4.254 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.847 -13.311 -3.492 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.251 -13.808 -5.063 1.00 0.00 H new ATOM 0 HG SER A 5 -1.406 -11.501 -4.873 1.00 0.00 H new ATOM 48 N SER A 6 -5.048 -12.408 -4.994 1.00 0.00 N ATOM 49 CA SER A 6 -6.192 -11.604 -4.581 1.00 0.00 C ATOM 50 C SER A 6 -7.464 -12.067 -5.285 1.00 0.00 C ATOM 51 O SER A 6 -7.749 -11.656 -6.409 1.00 0.00 O ATOM 52 CB SER A 6 -5.939 -10.126 -4.880 1.00 0.00 C ATOM 53 OG SER A 6 -6.837 -9.299 -4.159 1.00 0.00 O ATOM 0 H SER A 6 -4.663 -12.156 -5.904 1.00 0.00 H new ATOM 0 HA SER A 6 -6.325 -11.732 -3.507 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.913 -9.869 -4.618 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.050 -9.944 -5.949 1.00 0.00 H new ATOM 0 HG SER A 6 -6.654 -8.359 -4.366 1.00 0.00 H new ATOM 59 N GLY A 7 -8.225 -12.927 -4.615 1.00 0.00 N ATOM 60 CA GLY A 7 -9.457 -13.433 -5.192 1.00 0.00 C ATOM 61 C GLY A 7 -10.462 -13.851 -4.137 1.00 0.00 C ATOM 62 O GLY A 7 -11.618 -13.426 -4.165 1.00 0.00 O ATOM 0 H GLY A 7 -8.011 -13.282 -3.683 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.899 -12.665 -5.827 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.231 -14.286 -5.833 1.00 0.00 H new ATOM 66 N THR A 8 -10.023 -14.689 -3.203 1.00 0.00 N ATOM 67 CA THR A 8 -10.893 -15.167 -2.136 1.00 0.00 C ATOM 68 C THR A 8 -10.750 -14.310 -0.883 1.00 0.00 C ATOM 69 O THR A 8 -10.717 -14.825 0.233 1.00 0.00 O ATOM 70 CB THR A 8 -10.588 -16.634 -1.777 1.00 0.00 C ATOM 71 OG1 THR A 8 -11.534 -17.110 -0.814 1.00 0.00 O ATOM 72 CG2 THR A 8 -9.178 -16.773 -1.223 1.00 0.00 C ATOM 0 H THR A 8 -9.070 -15.051 -3.164 1.00 0.00 H new ATOM 0 HA THR A 8 -11.915 -15.096 -2.507 1.00 0.00 H new ATOM 0 HB THR A 8 -10.665 -17.231 -2.686 1.00 0.00 H new ATOM 0 HG1 THR A 8 -11.493 -16.550 -0.011 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.985 -17.817 -0.977 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.459 -16.438 -1.970 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.078 -16.164 -0.325 1.00 0.00 H new ATOM 80 N GLY A 9 -10.665 -12.997 -1.077 1.00 0.00 N ATOM 81 CA GLY A 9 -10.527 -12.089 0.047 1.00 0.00 C ATOM 82 C GLY A 9 -9.349 -11.147 -0.110 1.00 0.00 C ATOM 83 O GLY A 9 -9.029 -10.725 -1.220 1.00 0.00 O ATOM 0 H GLY A 9 -10.689 -12.546 -1.992 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.442 -11.507 0.154 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.407 -12.666 0.964 1.00 0.00 H new ATOM 87 N GLU A 10 -8.705 -10.817 1.005 1.00 0.00 N ATOM 88 CA GLU A 10 -7.558 -9.917 0.985 1.00 0.00 C ATOM 89 C GLU A 10 -7.991 -8.491 0.653 1.00 0.00 C ATOM 90 O GLU A 10 -7.317 -7.786 -0.098 1.00 0.00 O ATOM 91 CB GLU A 10 -6.522 -10.397 -0.033 1.00 0.00 C ATOM 92 CG GLU A 10 -5.095 -10.018 0.325 1.00 0.00 C ATOM 93 CD GLU A 10 -4.918 -8.524 0.513 1.00 0.00 C ATOM 94 OE1 GLU A 10 -4.869 -7.799 -0.503 1.00 0.00 O ATOM 95 OE2 GLU A 10 -4.829 -8.079 1.676 1.00 0.00 O ATOM 0 H GLU A 10 -8.958 -11.159 1.932 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.109 -9.920 1.978 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.589 -11.481 -0.123 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.765 -9.980 -1.010 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.805 -10.533 1.241 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.423 -10.364 -0.461 1.00 0.00 H new ATOM 102 N ARG A 11 -9.119 -8.075 1.219 1.00 0.00 N ATOM 103 CA ARG A 11 -9.643 -6.735 0.983 1.00 0.00 C ATOM 104 C ARG A 11 -9.359 -5.822 2.172 1.00 0.00 C ATOM 105 O ARG A 11 -10.210 -5.030 2.578 1.00 0.00 O ATOM 106 CB ARG A 11 -11.148 -6.792 0.718 1.00 0.00 C ATOM 107 CG ARG A 11 -11.948 -7.370 1.874 1.00 0.00 C ATOM 108 CD ARG A 11 -13.273 -7.947 1.402 1.00 0.00 C ATOM 109 NE ARG A 11 -14.329 -6.939 1.368 1.00 0.00 N ATOM 110 CZ ARG A 11 -15.619 -7.230 1.246 1.00 0.00 C ATOM 111 NH1 ARG A 11 -16.011 -8.493 1.148 1.00 0.00 N ATOM 112 NH2 ARG A 11 -16.521 -6.256 1.223 1.00 0.00 N ATOM 0 H ARG A 11 -9.688 -8.646 1.844 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.142 -6.326 0.106 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.509 -5.786 0.504 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.329 -7.392 -0.174 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.366 -8.149 2.367 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -12.132 -6.592 2.615 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -13.148 -8.375 0.407 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -13.570 -8.761 2.064 1.00 0.00 H new ATOM 0 HE ARG A 11 -14.061 -5.958 1.442 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -15.321 -9.244 1.166 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -17.002 -8.713 1.054 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -16.223 -5.283 1.299 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -17.512 -6.480 1.129 1.00 0.00 H new ATOM 126 N HIS A 12 -8.157 -5.939 2.727 1.00 0.00 N ATOM 127 CA HIS A 12 -7.760 -5.125 3.871 1.00 0.00 C ATOM 128 C HIS A 12 -6.542 -4.271 3.533 1.00 0.00 C ATOM 129 O HIS A 12 -5.658 -4.699 2.791 1.00 0.00 O ATOM 130 CB HIS A 12 -7.456 -6.014 5.076 1.00 0.00 C ATOM 131 CG HIS A 12 -7.735 -5.356 6.392 1.00 0.00 C ATOM 132 ND1 HIS A 12 -6.895 -4.849 7.325 1.00 0.00 N flip ATOM 133 CD2 HIS A 12 -9.010 -5.161 6.880 1.00 0.00 C flip ATOM 134 CE1 HIS A 12 -7.670 -4.360 8.348 1.00 0.00 C flip ATOM 135 NE2 HIS A 12 -8.942 -4.560 8.055 1.00 0.00 N flip ATOM 0 H HIS A 12 -7.441 -6.589 2.403 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.589 -4.462 4.119 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.048 -6.926 5.003 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.408 -6.311 5.043 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.922 -5.454 6.380 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.299 -3.888 9.246 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.737 -4.296 8.637 1.00 0.00 H new ATOM 143 N TYR A 13 -6.503 -3.061 4.081 1.00 0.00 N ATOM 144 CA TYR A 13 -5.395 -2.146 3.836 1.00 0.00 C ATOM 145 C TYR A 13 -4.258 -2.389 4.824 1.00 0.00 C ATOM 146 O TYR A 13 -4.340 -2.000 5.988 1.00 0.00 O ATOM 147 CB TYR A 13 -5.872 -0.696 3.936 1.00 0.00 C ATOM 148 CG TYR A 13 -7.066 -0.390 3.061 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.900 0.030 1.747 1.00 0.00 C ATOM 150 CD2 TYR A 13 -8.361 -0.519 3.549 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.989 0.311 0.944 1.00 0.00 C ATOM 152 CE2 TYR A 13 -9.455 -0.240 2.753 1.00 0.00 C ATOM 153 CZ TYR A 13 -9.264 0.174 1.452 1.00 0.00 C ATOM 154 OH TYR A 13 -10.352 0.454 0.656 1.00 0.00 O ATOM 0 H TYR A 13 -7.226 -2.691 4.698 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.021 -2.330 2.829 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.126 -0.477 4.973 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.052 -0.033 3.662 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.903 0.139 1.346 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.515 -0.843 4.568 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.843 0.636 -0.075 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.455 -0.346 3.148 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.176 0.306 1.165 1.00 0.00 H new ATOM 164 N GLU A 14 -3.197 -3.034 4.349 1.00 0.00 N ATOM 165 CA GLU A 14 -2.043 -3.330 5.190 1.00 0.00 C ATOM 166 C GLU A 14 -0.869 -2.419 4.842 1.00 0.00 C ATOM 167 O GLU A 14 -0.793 -1.881 3.737 1.00 0.00 O ATOM 168 CB GLU A 14 -1.631 -4.795 5.033 1.00 0.00 C ATOM 169 CG GLU A 14 -2.409 -5.745 5.927 1.00 0.00 C ATOM 170 CD GLU A 14 -3.859 -5.889 5.505 1.00 0.00 C ATOM 171 OE1 GLU A 14 -4.554 -4.856 5.414 1.00 0.00 O ATOM 172 OE2 GLU A 14 -4.297 -7.033 5.265 1.00 0.00 O ATOM 0 H GLU A 14 -3.113 -3.361 3.387 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.326 -3.150 6.227 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.769 -5.093 3.994 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.568 -4.890 5.254 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.931 -6.725 5.912 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.368 -5.386 6.955 1.00 0.00 H new ATOM 179 N CYS A 15 0.044 -2.252 5.793 1.00 0.00 N ATOM 180 CA CYS A 15 1.214 -1.406 5.590 1.00 0.00 C ATOM 181 C CYS A 15 2.421 -2.240 5.171 1.00 0.00 C ATOM 182 O CYS A 15 2.914 -3.066 5.939 1.00 0.00 O ATOM 183 CB CYS A 15 1.535 -0.629 6.867 1.00 0.00 C ATOM 184 SG CYS A 15 2.820 0.646 6.659 1.00 0.00 S ATOM 0 H CYS A 15 -0.004 -2.692 6.712 1.00 0.00 H new ATOM 0 HA CYS A 15 0.987 -0.700 4.791 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.623 -0.155 7.230 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.857 -1.332 7.636 1.00 0.00 H new ATOM 189 N SER A 16 2.892 -2.017 3.948 1.00 0.00 N ATOM 190 CA SER A 16 4.039 -2.750 3.426 1.00 0.00 C ATOM 191 C SER A 16 5.347 -2.122 3.899 1.00 0.00 C ATOM 192 O SER A 16 6.318 -2.045 3.148 1.00 0.00 O ATOM 193 CB SER A 16 3.999 -2.779 1.896 1.00 0.00 C ATOM 194 OG SER A 16 2.846 -3.458 1.430 1.00 0.00 O ATOM 0 H SER A 16 2.497 -1.335 3.301 1.00 0.00 H new ATOM 0 HA SER A 16 3.989 -3.771 3.804 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.006 -1.760 1.509 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.894 -3.271 1.515 1.00 0.00 H new ATOM 0 HG SER A 16 2.842 -3.462 0.450 1.00 0.00 H new ATOM 200 N GLU A 17 5.362 -1.676 5.151 1.00 0.00 N ATOM 201 CA GLU A 17 6.550 -1.054 5.725 1.00 0.00 C ATOM 202 C GLU A 17 6.905 -1.693 7.065 1.00 0.00 C ATOM 203 O GLU A 17 8.046 -2.099 7.289 1.00 0.00 O ATOM 204 CB GLU A 17 6.328 0.449 5.908 1.00 0.00 C ATOM 205 CG GLU A 17 6.228 1.213 4.599 1.00 0.00 C ATOM 206 CD GLU A 17 7.575 1.707 4.108 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.597 1.075 4.446 1.00 0.00 O ATOM 208 OE2 GLU A 17 7.607 2.725 3.386 1.00 0.00 O ATOM 0 H GLU A 17 4.566 -1.734 5.787 1.00 0.00 H new ATOM 0 HA GLU A 17 7.380 -1.211 5.036 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.414 0.606 6.481 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.148 0.860 6.497 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.782 0.570 3.840 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.559 2.063 4.729 1.00 0.00 H new ATOM 215 N CYS A 18 5.920 -1.780 7.952 1.00 0.00 N ATOM 216 CA CYS A 18 6.127 -2.368 9.270 1.00 0.00 C ATOM 217 C CYS A 18 5.357 -3.678 9.408 1.00 0.00 C ATOM 218 O CYS A 18 5.908 -4.692 9.835 1.00 0.00 O ATOM 219 CB CYS A 18 5.689 -1.390 10.363 1.00 0.00 C ATOM 220 SG CYS A 18 3.987 -0.770 10.167 1.00 0.00 S ATOM 0 H CYS A 18 4.970 -1.451 7.782 1.00 0.00 H new ATOM 0 HA CYS A 18 7.191 -2.577 9.383 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.776 -1.882 11.332 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.374 -0.542 10.373 1.00 0.00 H new ATOM 225 N GLY A 19 4.079 -3.649 9.042 1.00 0.00 N ATOM 226 CA GLY A 19 3.255 -4.840 9.131 1.00 0.00 C ATOM 227 C GLY A 19 2.009 -4.621 9.966 1.00 0.00 C ATOM 228 O GLY A 19 1.772 -5.335 10.941 1.00 0.00 O ATOM 0 H GLY A 19 3.600 -2.822 8.686 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.966 -5.154 8.128 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.840 -5.652 9.563 1.00 0.00 H new ATOM 232 N LYS A 20 1.210 -3.631 9.585 1.00 0.00 N ATOM 233 CA LYS A 20 -0.019 -3.318 10.305 1.00 0.00 C ATOM 234 C LYS A 20 -1.222 -3.346 9.367 1.00 0.00 C ATOM 235 O LYS A 20 -1.181 -2.780 8.275 1.00 0.00 O ATOM 236 CB LYS A 20 0.091 -1.944 10.970 1.00 0.00 C ATOM 237 CG LYS A 20 -0.721 -1.821 12.248 1.00 0.00 C ATOM 238 CD LYS A 20 -0.296 -0.612 13.064 1.00 0.00 C ATOM 239 CE LYS A 20 -1.275 -0.329 14.193 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.897 0.889 14.962 1.00 0.00 N ATOM 0 H LYS A 20 1.391 -3.031 8.781 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.163 -4.077 11.074 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.138 -1.741 11.194 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.239 -1.181 10.265 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.780 -1.741 12.001 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.601 -2.725 12.845 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.698 -0.782 13.477 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.226 0.260 12.414 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.277 -0.203 13.782 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.312 -1.186 14.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.589 1.048 15.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.048 0.759 15.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.887 1.712 14.326 1.00 0.00 H new ATOM 254 N ALA A 21 -2.290 -4.006 9.801 1.00 0.00 N ATOM 255 CA ALA A 21 -3.505 -4.104 9.001 1.00 0.00 C ATOM 256 C ALA A 21 -4.549 -3.094 9.464 1.00 0.00 C ATOM 257 O ALA A 21 -4.757 -2.905 10.662 1.00 0.00 O ATOM 258 CB ALA A 21 -4.068 -5.516 9.067 1.00 0.00 C ATOM 0 H ALA A 21 -2.339 -4.481 10.702 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.249 -3.875 7.966 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.975 -5.575 8.465 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.331 -6.220 8.682 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.302 -5.766 10.102 1.00 0.00 H new ATOM 264 N PHE A 22 -5.204 -2.446 8.506 1.00 0.00 N ATOM 265 CA PHE A 22 -6.226 -1.453 8.815 1.00 0.00 C ATOM 266 C PHE A 22 -7.497 -1.711 8.010 1.00 0.00 C ATOM 267 O PHE A 22 -7.441 -2.217 6.889 1.00 0.00 O ATOM 268 CB PHE A 22 -5.704 -0.044 8.527 1.00 0.00 C ATOM 269 CG PHE A 22 -4.345 0.222 9.109 1.00 0.00 C ATOM 270 CD1 PHE A 22 -4.212 0.669 10.414 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.202 0.026 8.352 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.963 0.914 10.953 1.00 0.00 C ATOM 273 CE2 PHE A 22 -1.950 0.270 8.886 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.831 0.715 10.188 1.00 0.00 C ATOM 0 H PHE A 22 -5.045 -2.591 7.509 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.465 -1.534 9.875 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.664 0.107 7.448 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.410 0.685 8.925 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.094 0.828 11.017 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.289 -0.321 7.333 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.873 1.261 11.972 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.066 0.113 8.286 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.854 0.907 10.607 1.00 0.00 H new ATOM 284 N ILE A 23 -8.639 -1.361 8.590 1.00 0.00 N ATOM 285 CA ILE A 23 -9.923 -1.554 7.927 1.00 0.00 C ATOM 286 C ILE A 23 -10.184 -0.453 6.905 1.00 0.00 C ATOM 287 O ILE A 23 -10.669 -0.718 5.805 1.00 0.00 O ATOM 288 CB ILE A 23 -11.082 -1.582 8.942 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.404 -1.878 8.230 1.00 0.00 C ATOM 290 CG2 ILE A 23 -11.161 -0.261 9.692 1.00 0.00 C ATOM 291 CD1 ILE A 23 -13.476 -2.420 9.149 1.00 0.00 C ATOM 0 H ILE A 23 -8.702 -0.942 9.518 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.874 -2.516 7.417 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.895 -2.376 9.665 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.767 -0.964 7.760 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.224 -2.597 7.431 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.984 -0.296 10.405 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.226 -0.089 10.225 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.329 0.550 8.984 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -14.385 -2.607 8.577 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -13.133 -3.351 9.599 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -13.684 -1.693 9.934 1.00 0.00 H new ATOM 303 N GLN A 24 -9.858 0.781 7.275 1.00 0.00 N ATOM 304 CA GLN A 24 -10.057 1.921 6.389 1.00 0.00 C ATOM 305 C GLN A 24 -8.755 2.301 5.689 1.00 0.00 C ATOM 306 O GLN A 24 -7.674 2.201 6.270 1.00 0.00 O ATOM 307 CB GLN A 24 -10.594 3.118 7.175 1.00 0.00 C ATOM 308 CG GLN A 24 -12.030 2.944 7.642 1.00 0.00 C ATOM 309 CD GLN A 24 -12.775 4.260 7.745 1.00 0.00 C ATOM 310 OE1 GLN A 24 -13.678 4.539 6.956 1.00 0.00 O ATOM 311 NE2 GLN A 24 -12.398 5.079 8.720 1.00 0.00 N ATOM 0 H GLN A 24 -9.455 1.017 8.182 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.787 1.636 5.631 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.957 3.288 8.043 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.529 4.010 6.552 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.556 2.287 6.949 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.034 2.452 8.614 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.645 4.807 9.352 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.862 5.980 8.837 1.00 0.00 H new ATOM 320 N LYS A 25 -8.867 2.736 4.439 1.00 0.00 N ATOM 321 CA LYS A 25 -7.700 3.132 3.659 1.00 0.00 C ATOM 322 C LYS A 25 -7.006 4.334 4.291 1.00 0.00 C ATOM 323 O LYS A 25 -5.788 4.338 4.468 1.00 0.00 O ATOM 324 CB LYS A 25 -8.109 3.461 2.222 1.00 0.00 C ATOM 325 CG LYS A 25 -6.977 3.320 1.220 1.00 0.00 C ATOM 326 CD LYS A 25 -5.931 4.407 1.403 1.00 0.00 C ATOM 327 CE LYS A 25 -4.968 4.459 0.227 1.00 0.00 C ATOM 328 NZ LYS A 25 -5.514 5.263 -0.902 1.00 0.00 N ATOM 0 H LYS A 25 -9.754 2.823 3.944 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.000 2.296 3.648 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.928 2.805 1.927 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.490 4.482 2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.510 2.342 1.333 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.378 3.367 0.208 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.424 5.373 1.513 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.374 4.226 2.323 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.020 4.887 0.553 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.759 3.446 -0.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.828 5.274 -1.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.406 4.840 -1.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.690 6.237 -0.582 1.00 0.00 H new ATOM 342 N SER A 26 -7.790 5.353 4.629 1.00 0.00 N ATOM 343 CA SER A 26 -7.250 6.563 5.239 1.00 0.00 C ATOM 344 C SER A 26 -6.404 6.224 6.462 1.00 0.00 C ATOM 345 O SER A 26 -5.266 6.678 6.591 1.00 0.00 O ATOM 346 CB SER A 26 -8.384 7.510 5.635 1.00 0.00 C ATOM 347 OG SER A 26 -7.908 8.833 5.807 1.00 0.00 O ATOM 0 H SER A 26 -8.801 5.365 4.491 1.00 0.00 H new ATOM 0 HA SER A 26 -6.614 7.057 4.505 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.158 7.496 4.868 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.845 7.163 6.560 1.00 0.00 H new ATOM 0 HG SER A 26 -8.653 9.419 6.058 1.00 0.00 H new ATOM 353 N THR A 27 -6.968 5.422 7.360 1.00 0.00 N ATOM 354 CA THR A 27 -6.268 5.022 8.574 1.00 0.00 C ATOM 355 C THR A 27 -4.834 4.604 8.270 1.00 0.00 C ATOM 356 O THR A 27 -3.935 4.789 9.091 1.00 0.00 O ATOM 357 CB THR A 27 -6.990 3.860 9.282 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.353 4.215 9.541 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.295 3.506 10.588 1.00 0.00 C ATOM 0 H THR A 27 -7.908 5.037 7.269 1.00 0.00 H new ATOM 0 HA THR A 27 -6.258 5.890 9.233 1.00 0.00 H new ATOM 0 HB THR A 27 -6.960 2.990 8.626 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.805 3.470 9.990 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.823 2.683 11.070 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.267 3.207 10.384 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.297 4.374 11.248 1.00 0.00 H new ATOM 367 N LEU A 28 -4.626 4.040 7.085 1.00 0.00 N ATOM 368 CA LEU A 28 -3.299 3.596 6.671 1.00 0.00 C ATOM 369 C LEU A 28 -2.460 4.772 6.181 1.00 0.00 C ATOM 370 O LEU A 28 -1.371 5.027 6.696 1.00 0.00 O ATOM 371 CB LEU A 28 -3.413 2.542 5.569 1.00 0.00 C ATOM 372 CG LEU A 28 -2.198 2.395 4.652 1.00 0.00 C ATOM 373 CD1 LEU A 28 -0.982 1.945 5.447 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.494 1.414 3.527 1.00 0.00 C ATOM 0 H LEU A 28 -5.359 3.879 6.394 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.804 3.156 7.536 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.609 1.577 6.036 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.281 2.781 4.954 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.980 3.368 4.211 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.127 1.846 4.779 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.757 2.683 6.217 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.190 0.983 5.916 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.618 1.322 2.885 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.738 0.439 3.949 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.338 1.777 2.940 1.00 0.00 H new ATOM 386 N SER A 29 -2.975 5.486 5.186 1.00 0.00 N ATOM 387 CA SER A 29 -2.272 6.634 4.625 1.00 0.00 C ATOM 388 C SER A 29 -1.770 7.557 5.732 1.00 0.00 C ATOM 389 O SER A 29 -0.664 8.091 5.655 1.00 0.00 O ATOM 390 CB SER A 29 -3.190 7.408 3.678 1.00 0.00 C ATOM 391 OG SER A 29 -3.411 6.686 2.478 1.00 0.00 O ATOM 0 H SER A 29 -3.877 5.290 4.751 1.00 0.00 H new ATOM 0 HA SER A 29 -1.413 6.265 4.065 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.143 7.603 4.169 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.746 8.376 3.447 1.00 0.00 H new ATOM 0 HG SER A 29 -4.002 7.201 1.890 1.00 0.00 H new ATOM 397 N MET A 30 -2.592 7.739 6.760 1.00 0.00 N ATOM 398 CA MET A 30 -2.232 8.596 7.884 1.00 0.00 C ATOM 399 C MET A 30 -1.135 7.954 8.727 1.00 0.00 C ATOM 400 O MET A 30 -0.391 8.644 9.425 1.00 0.00 O ATOM 401 CB MET A 30 -3.460 8.878 8.752 1.00 0.00 C ATOM 402 CG MET A 30 -3.920 7.678 9.562 1.00 0.00 C ATOM 403 SD MET A 30 -5.149 8.111 10.809 1.00 0.00 S ATOM 404 CE MET A 30 -6.525 8.600 9.772 1.00 0.00 C ATOM 0 H MET A 30 -3.512 7.305 6.838 1.00 0.00 H new ATOM 0 HA MET A 30 -1.855 9.538 7.485 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.233 9.699 9.432 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.278 9.210 8.113 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.339 6.930 8.889 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.058 7.222 10.050 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.455 8.228 10.202 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.564 9.687 9.708 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.394 8.183 8.774 1.00 0.00 H new ATOM 414 N HIS A 31 -1.040 6.630 8.659 1.00 0.00 N ATOM 415 CA HIS A 31 -0.033 5.895 9.416 1.00 0.00 C ATOM 416 C HIS A 31 1.298 5.872 8.671 1.00 0.00 C ATOM 417 O HIS A 31 2.342 6.191 9.239 1.00 0.00 O ATOM 418 CB HIS A 31 -0.507 4.466 9.682 1.00 0.00 C ATOM 419 CG HIS A 31 0.612 3.488 9.867 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.166 3.202 11.097 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.281 2.728 8.969 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.128 2.309 10.947 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.218 2.004 9.665 1.00 0.00 N ATOM 0 H HIS A 31 -1.648 6.044 8.087 1.00 0.00 H new ATOM 0 HA HIS A 31 0.113 6.404 10.368 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.135 4.460 10.573 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.131 4.138 8.851 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.878 3.615 11.984 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.110 2.697 7.903 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.737 1.898 11.738 1.00 0.00 H new ATOM 431 N GLN A 32 1.251 5.492 7.398 1.00 0.00 N ATOM 432 CA GLN A 32 2.454 5.426 6.577 1.00 0.00 C ATOM 433 C GLN A 32 3.385 6.596 6.880 1.00 0.00 C ATOM 434 O GLN A 32 4.598 6.501 6.694 1.00 0.00 O ATOM 435 CB GLN A 32 2.084 5.425 5.093 1.00 0.00 C ATOM 436 CG GLN A 32 1.610 4.072 4.586 1.00 0.00 C ATOM 437 CD GLN A 32 1.809 3.907 3.092 1.00 0.00 C ATOM 438 OE1 GLN A 32 1.067 4.473 2.288 1.00 0.00 O ATOM 439 NE2 GLN A 32 2.815 3.128 2.711 1.00 0.00 N ATOM 0 H GLN A 32 0.394 5.226 6.914 1.00 0.00 H new ATOM 0 HA GLN A 32 2.976 4.499 6.815 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.300 6.163 4.922 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.950 5.739 4.511 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.149 3.283 5.110 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.553 3.949 4.824 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.405 2.678 3.411 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.997 2.979 1.718 1.00 0.00 H new ATOM 448 N ARG A 33 2.809 7.699 7.348 1.00 0.00 N ATOM 449 CA ARG A 33 3.587 8.887 7.675 1.00 0.00 C ATOM 450 C ARG A 33 4.776 8.532 8.563 1.00 0.00 C ATOM 451 O ARG A 33 5.897 8.980 8.323 1.00 0.00 O ATOM 452 CB ARG A 33 2.705 9.923 8.375 1.00 0.00 C ATOM 453 CG ARG A 33 2.400 9.582 9.825 1.00 0.00 C ATOM 454 CD ARG A 33 1.511 10.634 10.469 1.00 0.00 C ATOM 455 NE ARG A 33 2.242 11.864 10.761 1.00 0.00 N ATOM 456 CZ ARG A 33 1.656 13.043 10.939 1.00 0.00 C ATOM 457 NH1 ARG A 33 0.337 13.151 10.855 1.00 0.00 N ATOM 458 NH2 ARG A 33 2.390 14.117 11.202 1.00 0.00 N ATOM 0 H ARG A 33 1.806 7.794 7.509 1.00 0.00 H new ATOM 0 HA ARG A 33 3.965 9.310 6.744 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.198 10.894 8.335 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.767 10.019 7.828 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.910 8.609 9.876 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.332 9.499 10.384 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.675 10.858 9.806 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.088 10.236 11.391 1.00 0.00 H new ATOM 0 HE ARG A 33 3.258 11.815 10.832 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.230 12.328 10.653 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.110 14.057 10.992 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.405 14.038 11.268 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.939 15.022 11.339 1.00 0.00 H new ATOM 472 N ILE A 34 4.522 7.724 9.587 1.00 0.00 N ATOM 473 CA ILE A 34 5.571 7.309 10.509 1.00 0.00 C ATOM 474 C ILE A 34 6.812 6.841 9.756 1.00 0.00 C ATOM 475 O ILE A 34 7.918 6.846 10.297 1.00 0.00 O ATOM 476 CB ILE A 34 5.090 6.176 11.436 1.00 0.00 C ATOM 477 CG1 ILE A 34 4.855 4.896 10.633 1.00 0.00 C ATOM 478 CG2 ILE A 34 3.820 6.592 12.164 1.00 0.00 C ATOM 479 CD1 ILE A 34 4.961 3.635 11.462 1.00 0.00 C ATOM 0 H ILE A 34 3.599 7.344 9.799 1.00 0.00 H new ATOM 0 HA ILE A 34 5.822 8.181 11.113 1.00 0.00 H new ATOM 0 HB ILE A 34 5.864 5.980 12.178 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.866 4.939 10.177 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.579 4.849 9.820 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.492 5.782 12.815 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.018 7.481 12.763 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.039 6.812 11.436 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.783 2.767 10.828 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.958 3.568 11.897 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.218 3.660 12.259 1.00 0.00 H new ATOM 491 N HIS A 35 6.620 6.438 8.504 1.00 0.00 N ATOM 492 CA HIS A 35 7.725 5.970 7.674 1.00 0.00 C ATOM 493 C HIS A 35 8.282 7.104 6.820 1.00 0.00 C ATOM 494 O HIS A 35 9.490 7.192 6.599 1.00 0.00 O ATOM 495 CB HIS A 35 7.265 4.820 6.778 1.00 0.00 C ATOM 496 CG HIS A 35 6.785 3.622 7.539 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.633 2.651 8.028 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.536 3.242 7.896 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.927 1.725 8.651 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.651 2.061 8.586 1.00 0.00 N ATOM 0 H HIS A 35 5.711 6.426 8.042 1.00 0.00 H new ATOM 0 HA HIS A 35 8.516 5.614 8.333 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.463 5.174 6.130 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.090 4.522 6.131 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.648 2.648 7.925 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.619 3.770 7.678 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.325 0.843 9.132 1.00 0.00 H new ATOM 508 N ARG A 36 7.394 7.970 6.342 1.00 0.00 N ATOM 509 CA ARG A 36 7.798 9.098 5.511 1.00 0.00 C ATOM 510 C ARG A 36 8.775 10.002 6.257 1.00 0.00 C ATOM 511 O ARG A 36 8.367 10.911 6.979 1.00 0.00 O ATOM 512 CB ARG A 36 6.572 9.903 5.076 1.00 0.00 C ATOM 513 CG ARG A 36 5.832 9.295 3.896 1.00 0.00 C ATOM 514 CD ARG A 36 4.640 10.148 3.487 1.00 0.00 C ATOM 515 NE ARG A 36 5.051 11.366 2.794 1.00 0.00 N ATOM 516 CZ ARG A 36 5.372 11.406 1.505 1.00 0.00 C ATOM 517 NH1 ARG A 36 5.329 10.301 0.774 1.00 0.00 N ATOM 518 NH2 ARG A 36 5.735 12.553 0.946 1.00 0.00 N ATOM 0 H ARG A 36 6.391 7.912 6.516 1.00 0.00 H new ATOM 0 HA ARG A 36 8.298 8.704 4.626 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.886 9.989 5.919 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.885 10.914 4.816 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.514 9.191 3.052 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.492 8.293 4.156 1.00 0.00 H new ATOM 0 HD2 ARG A 36 3.983 9.567 2.840 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.062 10.412 4.373 1.00 0.00 H new ATOM 0 HE ARG A 36 5.094 12.234 3.329 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.049 9.418 1.201 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.576 10.334 -0.215 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.768 13.405 1.506 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.981 12.583 -0.043 1.00 0.00 H new ATOM 532 N GLY A 37 10.067 9.744 6.078 1.00 0.00 N ATOM 533 CA GLY A 37 11.081 10.542 6.741 1.00 0.00 C ATOM 534 C GLY A 37 12.337 10.695 5.906 1.00 0.00 C ATOM 535 O GLY A 37 13.435 10.381 6.363 1.00 0.00 O ATOM 0 H GLY A 37 10.429 8.997 5.486 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.674 11.528 6.964 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.337 10.080 7.695 1.00 0.00 H new ATOM 539 N GLU A 38 12.174 11.176 4.678 1.00 0.00 N ATOM 540 CA GLU A 38 13.305 11.366 3.777 1.00 0.00 C ATOM 541 C GLU A 38 13.535 12.849 3.498 1.00 0.00 C ATOM 542 O GLU A 38 12.602 13.585 3.176 1.00 0.00 O ATOM 543 CB GLU A 38 13.068 10.620 2.462 1.00 0.00 C ATOM 544 CG GLU A 38 11.916 11.179 1.643 1.00 0.00 C ATOM 545 CD GLU A 38 11.534 10.279 0.484 1.00 0.00 C ATOM 546 OE1 GLU A 38 12.291 10.239 -0.509 1.00 0.00 O ATOM 547 OE2 GLU A 38 10.480 9.615 0.570 1.00 0.00 O ATOM 0 H GLU A 38 11.271 11.441 4.284 1.00 0.00 H new ATOM 0 HA GLU A 38 14.194 10.962 4.261 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.979 10.657 1.864 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.872 9.570 2.680 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.050 11.320 2.290 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.191 12.162 1.260 1.00 0.00 H new ATOM 554 N LYS A 39 14.785 13.281 3.626 1.00 0.00 N ATOM 555 CA LYS A 39 15.141 14.675 3.388 1.00 0.00 C ATOM 556 C LYS A 39 14.346 15.248 2.219 1.00 0.00 C ATOM 557 O LYS A 39 13.984 14.541 1.278 1.00 0.00 O ATOM 558 CB LYS A 39 16.640 14.800 3.109 1.00 0.00 C ATOM 559 CG LYS A 39 17.088 14.071 1.853 1.00 0.00 C ATOM 560 CD LYS A 39 17.012 14.970 0.630 1.00 0.00 C ATOM 561 CE LYS A 39 18.151 15.978 0.607 1.00 0.00 C ATOM 562 NZ LYS A 39 19.365 15.427 -0.057 1.00 0.00 N ATOM 0 H LYS A 39 15.569 12.686 3.893 1.00 0.00 H new ATOM 0 HA LYS A 39 14.896 15.244 4.285 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.897 15.855 3.018 1.00 0.00 H new ATOM 0 HB3 LYS A 39 17.194 14.409 3.963 1.00 0.00 H new ATOM 0 HG2 LYS A 39 18.111 13.716 1.982 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.463 13.192 1.699 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.046 14.361 -0.273 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.058 15.497 0.623 1.00 0.00 H new ATOM 0 HE2 LYS A 39 17.828 16.879 0.085 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.397 16.272 1.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 20.119 16.144 -0.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 19.688 14.582 0.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 19.137 15.170 -1.039 1.00 0.00 H new ATOM 576 N PRO A 40 14.069 16.559 2.276 1.00 0.00 N ATOM 577 CA PRO A 40 13.316 17.256 1.229 1.00 0.00 C ATOM 578 C PRO A 40 14.107 17.380 -0.068 1.00 0.00 C ATOM 579 O PRO A 40 14.977 18.241 -0.195 1.00 0.00 O ATOM 580 CB PRO A 40 13.061 18.638 1.835 1.00 0.00 C ATOM 581 CG PRO A 40 14.162 18.829 2.820 1.00 0.00 C ATOM 582 CD PRO A 40 14.469 17.462 3.368 1.00 0.00 C ATOM 0 HA PRO A 40 12.406 16.721 0.957 1.00 0.00 H new ATOM 0 HB2 PRO A 40 13.075 19.414 1.070 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.085 18.684 2.318 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.040 19.265 2.344 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.860 19.510 3.616 1.00 0.00 H new ATOM 0 HD2 PRO A 40 15.526 17.355 3.611 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.910 17.260 4.282 1.00 0.00 H new ATOM 590 N SER A 41 13.799 16.515 -1.030 1.00 0.00 N ATOM 591 CA SER A 41 14.484 16.527 -2.317 1.00 0.00 C ATOM 592 C SER A 41 14.836 17.952 -2.732 1.00 0.00 C ATOM 593 O SER A 41 13.973 18.828 -2.781 1.00 0.00 O ATOM 594 CB SER A 41 13.612 15.872 -3.389 1.00 0.00 C ATOM 595 OG SER A 41 14.393 15.439 -4.488 1.00 0.00 O ATOM 0 H SER A 41 13.080 15.797 -0.942 1.00 0.00 H new ATOM 0 HA SER A 41 15.408 15.959 -2.214 1.00 0.00 H new ATOM 0 HB2 SER A 41 13.080 15.023 -2.960 1.00 0.00 H new ATOM 0 HB3 SER A 41 12.858 16.581 -3.732 1.00 0.00 H new ATOM 0 HG SER A 41 13.812 15.022 -5.158 1.00 0.00 H new ATOM 601 N GLY A 42 16.112 18.177 -3.030 1.00 0.00 N ATOM 602 CA GLY A 42 16.557 19.497 -3.437 1.00 0.00 C ATOM 603 C GLY A 42 16.278 19.778 -4.900 1.00 0.00 C ATOM 604 O GLY A 42 15.594 19.013 -5.581 1.00 0.00 O ATOM 0 H GLY A 42 16.845 17.469 -2.997 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.060 20.249 -2.825 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.627 19.590 -3.250 1.00 0.00 H new ATOM 608 N PRO A 43 16.813 20.900 -5.404 1.00 0.00 N ATOM 609 CA PRO A 43 16.629 21.306 -6.801 1.00 0.00 C ATOM 610 C PRO A 43 17.375 20.397 -7.772 1.00 0.00 C ATOM 611 O PRO A 43 18.605 20.397 -7.817 1.00 0.00 O ATOM 612 CB PRO A 43 17.212 22.721 -6.838 1.00 0.00 C ATOM 613 CG PRO A 43 18.196 22.755 -5.720 1.00 0.00 C ATOM 614 CD PRO A 43 17.638 21.858 -4.650 1.00 0.00 C ATOM 0 HA PRO A 43 15.584 21.252 -7.107 1.00 0.00 H new ATOM 0 HB2 PRO A 43 17.693 22.926 -7.795 1.00 0.00 H new ATOM 0 HB3 PRO A 43 16.434 23.473 -6.704 1.00 0.00 H new ATOM 0 HG2 PRO A 43 19.174 22.406 -6.051 1.00 0.00 H new ATOM 0 HG3 PRO A 43 18.329 23.771 -5.348 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.429 21.356 -4.094 1.00 0.00 H new ATOM 0 HD3 PRO A 43 17.045 22.417 -3.926 1.00 0.00 H new ATOM 622 N SER A 44 16.623 19.624 -8.548 1.00 0.00 N ATOM 623 CA SER A 44 17.214 18.707 -9.516 1.00 0.00 C ATOM 624 C SER A 44 16.916 19.158 -10.943 1.00 0.00 C ATOM 625 O SER A 44 17.824 19.501 -11.700 1.00 0.00 O ATOM 626 CB SER A 44 16.684 17.289 -9.297 1.00 0.00 C ATOM 627 OG SER A 44 17.303 16.371 -10.181 1.00 0.00 O ATOM 0 H SER A 44 15.603 19.614 -8.526 1.00 0.00 H new ATOM 0 HA SER A 44 18.294 18.710 -9.370 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.865 16.985 -8.266 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.605 17.273 -9.449 1.00 0.00 H new ATOM 0 HG SER A 44 16.948 15.472 -10.020 1.00 0.00 H new ATOM 633 N SER A 45 15.636 19.156 -11.303 1.00 0.00 N ATOM 634 CA SER A 45 15.217 19.560 -12.640 1.00 0.00 C ATOM 635 C SER A 45 15.350 21.070 -12.816 1.00 0.00 C ATOM 636 O SER A 45 14.683 21.847 -12.135 1.00 0.00 O ATOM 637 CB SER A 45 13.771 19.131 -12.896 1.00 0.00 C ATOM 638 OG SER A 45 13.466 19.168 -14.279 1.00 0.00 O ATOM 0 H SER A 45 14.871 18.879 -10.687 1.00 0.00 H new ATOM 0 HA SER A 45 15.867 19.068 -13.363 1.00 0.00 H new ATOM 0 HB2 SER A 45 13.614 18.123 -12.513 1.00 0.00 H new ATOM 0 HB3 SER A 45 13.092 19.788 -12.353 1.00 0.00 H new ATOM 0 HG SER A 45 12.537 18.888 -14.417 1.00 0.00 H new ATOM 644 N GLY A 46 16.218 21.478 -13.737 1.00 0.00 N ATOM 645 CA GLY A 46 16.424 22.892 -13.988 1.00 0.00 C ATOM 646 C GLY A 46 17.400 23.144 -15.121 1.00 0.00 C ATOM 647 O GLY A 46 18.355 22.383 -15.269 1.00 0.00 O ATOM 0 H GLY A 46 16.782 20.854 -14.314 1.00 0.00 H new ATOM 0 HA2 GLY A 46 15.468 23.359 -14.226 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.795 23.369 -13.081 1.00 0.00 H new TER 651 GLY A 46 HETATM 652 ZN ZN A 201 3.881 1.117 8.745 1.00 0.00 ZN