USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 318 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 Set 1.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -119:sc= 0.0828 (180deg=0) USER MOD Single : A 2 SER OG : rot 15:sc= 0.589 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.733 K(o=-0.73,f=-3.8!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0922 K(o=-0.092,f=-1.9!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.169 K(o=-0.17,f=-1.8!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.574 K(o=-0.57,f=-1.9) USER MOD Single : A 32 GLN : amide:sc= -0.505 X(o=-0.5,f=-0.017) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -41:sc= 0.694 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot -61:sc= 0.582 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 -3.416 -31.365 -2.839 1.00 0.00 N ATOM 2 CA GLY A 1 -4.245 -30.191 -2.641 1.00 0.00 C ATOM 3 C GLY A 1 -5.627 -30.538 -2.123 1.00 0.00 C ATOM 4 O GLY A 1 -5.978 -31.712 -2.011 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.576 -31.303 -2.229 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.959 -32.218 -2.596 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.119 -31.416 -3.834 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.755 -29.518 -1.937 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.338 -29.653 -3.584 1.00 0.00 H new ATOM 8 N SER A 2 -6.413 -29.513 -1.806 1.00 0.00 N ATOM 9 CA SER A 2 -7.762 -29.716 -1.292 1.00 0.00 C ATOM 10 C SER A 2 -8.635 -28.494 -1.563 1.00 0.00 C ATOM 11 O SER A 2 -8.130 -27.397 -1.799 1.00 0.00 O ATOM 12 CB SER A 2 -7.721 -30.005 0.210 1.00 0.00 C ATOM 13 OG SER A 2 -7.219 -31.305 0.465 1.00 0.00 O ATOM 0 H SER A 2 -6.138 -28.535 -1.896 1.00 0.00 H new ATOM 0 HA SER A 2 -8.196 -30.573 -1.807 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.095 -29.265 0.709 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.723 -29.910 0.629 1.00 0.00 H new ATOM 0 HG SER A 2 -6.790 -31.655 -0.344 1.00 0.00 H new ATOM 19 N SER A 3 -9.949 -28.694 -1.526 1.00 0.00 N ATOM 20 CA SER A 3 -10.894 -27.610 -1.771 1.00 0.00 C ATOM 21 C SER A 3 -11.685 -27.283 -0.507 1.00 0.00 C ATOM 22 O SER A 3 -11.556 -27.960 0.512 1.00 0.00 O ATOM 23 CB SER A 3 -11.851 -27.986 -2.903 1.00 0.00 C ATOM 24 OG SER A 3 -12.627 -29.122 -2.559 1.00 0.00 O ATOM 0 H SER A 3 -10.383 -29.596 -1.329 1.00 0.00 H new ATOM 0 HA SER A 3 -10.328 -26.726 -2.063 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.509 -27.145 -3.122 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.283 -28.191 -3.811 1.00 0.00 H new ATOM 0 HG SER A 3 -13.232 -29.341 -3.298 1.00 0.00 H new ATOM 30 N GLY A 4 -12.505 -26.240 -0.583 1.00 0.00 N ATOM 31 CA GLY A 4 -13.305 -25.840 0.559 1.00 0.00 C ATOM 32 C GLY A 4 -14.234 -24.686 0.241 1.00 0.00 C ATOM 33 O GLY A 4 -14.929 -24.701 -0.775 1.00 0.00 O ATOM 0 H GLY A 4 -12.630 -25.664 -1.416 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.893 -26.691 0.903 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.645 -25.556 1.379 1.00 0.00 H new ATOM 37 N SER A 5 -14.249 -23.682 1.113 1.00 0.00 N ATOM 38 CA SER A 5 -15.104 -22.517 0.923 1.00 0.00 C ATOM 39 C SER A 5 -14.544 -21.305 1.661 1.00 0.00 C ATOM 40 O SER A 5 -13.841 -21.444 2.662 1.00 0.00 O ATOM 41 CB SER A 5 -16.523 -22.814 1.411 1.00 0.00 C ATOM 42 OG SER A 5 -16.546 -23.028 2.812 1.00 0.00 O ATOM 0 H SER A 5 -13.678 -23.653 1.958 1.00 0.00 H new ATOM 0 HA SER A 5 -15.134 -22.290 -0.143 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.180 -21.983 1.156 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.910 -23.695 0.899 1.00 0.00 H new ATOM 0 HG SER A 5 -17.464 -23.214 3.099 1.00 0.00 H new ATOM 48 N SER A 6 -14.860 -20.116 1.159 1.00 0.00 N ATOM 49 CA SER A 6 -14.385 -18.878 1.767 1.00 0.00 C ATOM 50 C SER A 6 -15.335 -18.415 2.868 1.00 0.00 C ATOM 51 O SER A 6 -14.931 -18.237 4.017 1.00 0.00 O ATOM 52 CB SER A 6 -14.245 -17.785 0.706 1.00 0.00 C ATOM 53 OG SER A 6 -13.422 -16.728 1.169 1.00 0.00 O ATOM 0 H SER A 6 -15.443 -19.983 0.333 1.00 0.00 H new ATOM 0 HA SER A 6 -13.408 -19.071 2.211 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.820 -18.209 -0.204 1.00 0.00 H new ATOM 0 HB3 SER A 6 -15.230 -17.397 0.447 1.00 0.00 H new ATOM 0 HG SER A 6 -13.347 -16.043 0.472 1.00 0.00 H new ATOM 59 N GLY A 7 -16.600 -18.222 2.508 1.00 0.00 N ATOM 60 CA GLY A 7 -17.588 -17.782 3.476 1.00 0.00 C ATOM 61 C GLY A 7 -17.841 -16.289 3.407 1.00 0.00 C ATOM 62 O GLY A 7 -18.960 -15.852 3.135 1.00 0.00 O ATOM 0 H GLY A 7 -16.958 -18.362 1.563 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -18.523 -18.314 3.304 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.252 -18.045 4.479 1.00 0.00 H new ATOM 66 N THR A 8 -16.799 -15.501 3.657 1.00 0.00 N ATOM 67 CA THR A 8 -16.914 -14.049 3.625 1.00 0.00 C ATOM 68 C THR A 8 -17.085 -13.542 2.198 1.00 0.00 C ATOM 69 O THR A 8 -16.471 -14.060 1.266 1.00 0.00 O ATOM 70 CB THR A 8 -15.680 -13.374 4.253 1.00 0.00 C ATOM 71 OG1 THR A 8 -15.907 -11.966 4.388 1.00 0.00 O ATOM 72 CG2 THR A 8 -14.441 -13.614 3.403 1.00 0.00 C ATOM 0 H THR A 8 -15.866 -15.845 3.884 1.00 0.00 H new ATOM 0 HA THR A 8 -17.798 -13.789 4.208 1.00 0.00 H new ATOM 0 HB THR A 8 -15.516 -13.811 5.238 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.119 -11.545 4.790 1.00 0.00 H new ATOM 0 HG21 THR A 8 -13.582 -13.128 3.866 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.254 -14.685 3.326 1.00 0.00 H new ATOM 0 HG23 THR A 8 -14.598 -13.201 2.407 1.00 0.00 H new ATOM 80 N GLY A 9 -17.924 -12.524 2.033 1.00 0.00 N ATOM 81 CA GLY A 9 -18.161 -11.963 0.715 1.00 0.00 C ATOM 82 C GLY A 9 -16.876 -11.730 -0.055 1.00 0.00 C ATOM 83 O GLY A 9 -15.827 -11.481 0.538 1.00 0.00 O ATOM 0 H GLY A 9 -18.444 -12.078 2.788 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -18.804 -12.635 0.147 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.697 -11.019 0.816 1.00 0.00 H new ATOM 87 N GLU A 10 -16.958 -11.812 -1.379 1.00 0.00 N ATOM 88 CA GLU A 10 -15.792 -11.611 -2.230 1.00 0.00 C ATOM 89 C GLU A 10 -15.638 -10.139 -2.603 1.00 0.00 C ATOM 90 O GLU A 10 -15.245 -9.808 -3.722 1.00 0.00 O ATOM 91 CB GLU A 10 -15.904 -12.461 -3.497 1.00 0.00 C ATOM 92 CG GLU A 10 -17.044 -12.042 -4.412 1.00 0.00 C ATOM 93 CD GLU A 10 -16.827 -12.474 -5.849 1.00 0.00 C ATOM 94 OE1 GLU A 10 -16.064 -11.793 -6.565 1.00 0.00 O ATOM 95 OE2 GLU A 10 -17.421 -13.494 -6.257 1.00 0.00 O ATOM 0 H GLU A 10 -17.820 -12.016 -1.885 1.00 0.00 H new ATOM 0 HA GLU A 10 -14.909 -11.921 -1.671 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.966 -12.401 -4.049 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -16.041 -13.504 -3.214 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -17.976 -12.471 -4.044 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -17.155 -10.958 -4.375 1.00 0.00 H new ATOM 102 N LYS A 11 -15.952 -9.259 -1.658 1.00 0.00 N ATOM 103 CA LYS A 11 -15.849 -7.823 -1.885 1.00 0.00 C ATOM 104 C LYS A 11 -14.880 -7.184 -0.896 1.00 0.00 C ATOM 105 O LYS A 11 -15.095 -6.060 -0.440 1.00 0.00 O ATOM 106 CB LYS A 11 -17.226 -7.167 -1.763 1.00 0.00 C ATOM 107 CG LYS A 11 -17.326 -5.825 -2.469 1.00 0.00 C ATOM 108 CD LYS A 11 -18.689 -5.187 -2.264 1.00 0.00 C ATOM 109 CE LYS A 11 -18.602 -3.668 -2.284 1.00 0.00 C ATOM 110 NZ LYS A 11 -18.239 -3.115 -0.950 1.00 0.00 N ATOM 0 H LYS A 11 -16.280 -9.516 -0.727 1.00 0.00 H new ATOM 0 HA LYS A 11 -15.467 -7.666 -2.894 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -17.978 -7.841 -2.174 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -17.462 -7.031 -0.708 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.551 -5.157 -2.094 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -17.143 -5.959 -3.535 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -19.371 -5.524 -3.045 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -19.107 -5.516 -1.313 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.861 -3.356 -3.020 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -19.559 -3.254 -2.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -18.190 -2.078 -1.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -18.959 -3.391 -0.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.314 -3.490 -0.659 1.00 0.00 H new ATOM 124 N ARG A 12 -13.814 -7.906 -0.569 1.00 0.00 N ATOM 125 CA ARG A 12 -12.812 -7.408 0.367 1.00 0.00 C ATOM 126 C ARG A 12 -11.612 -6.830 -0.378 1.00 0.00 C ATOM 127 O ARG A 12 -11.058 -7.468 -1.274 1.00 0.00 O ATOM 128 CB ARG A 12 -12.354 -8.530 1.300 1.00 0.00 C ATOM 129 CG ARG A 12 -11.241 -9.389 0.721 1.00 0.00 C ATOM 130 CD ARG A 12 -11.727 -10.197 -0.472 1.00 0.00 C ATOM 131 NE ARG A 12 -10.861 -11.341 -0.747 1.00 0.00 N ATOM 132 CZ ARG A 12 -10.763 -11.919 -1.939 1.00 0.00 C ATOM 133 NH1 ARG A 12 -11.472 -11.463 -2.961 1.00 0.00 N ATOM 134 NH2 ARG A 12 -9.953 -12.956 -2.110 1.00 0.00 N ATOM 0 H ARG A 12 -13.621 -8.837 -0.938 1.00 0.00 H new ATOM 0 HA ARG A 12 -13.267 -6.614 0.960 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -12.013 -8.094 2.239 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -13.207 -9.166 1.535 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -10.409 -8.753 0.417 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -10.863 -10.063 1.489 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -12.742 -10.547 -0.283 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -11.770 -9.555 -1.352 1.00 0.00 H new ATOM 0 HE ARG A 12 -10.301 -11.717 0.018 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -12.095 -10.666 -2.834 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -11.394 -11.909 -3.875 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.405 -13.310 -1.326 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.878 -13.399 -3.026 1.00 0.00 H new ATOM 148 N TYR A 13 -11.217 -5.619 -0.002 1.00 0.00 N ATOM 149 CA TYR A 13 -10.085 -4.953 -0.636 1.00 0.00 C ATOM 150 C TYR A 13 -8.769 -5.606 -0.225 1.00 0.00 C ATOM 151 O TYR A 13 -8.238 -5.336 0.852 1.00 0.00 O ATOM 152 CB TYR A 13 -10.068 -3.468 -0.268 1.00 0.00 C ATOM 153 CG TYR A 13 -11.430 -2.814 -0.328 1.00 0.00 C ATOM 154 CD1 TYR A 13 -12.267 -3.006 -1.420 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.879 -2.004 0.708 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.512 -2.409 -1.479 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.123 -1.404 0.657 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.935 -1.609 -0.438 1.00 0.00 C ATOM 159 OH TYR A 13 -15.174 -1.014 -0.493 1.00 0.00 O ATOM 0 H TYR A 13 -11.664 -5.078 0.739 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.197 -5.051 -1.716 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.665 -3.356 0.738 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.392 -2.943 -0.943 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.939 -3.632 -2.237 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.245 -1.841 1.567 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.150 -2.568 -2.336 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.457 -0.778 1.471 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.319 -0.485 0.319 1.00 0.00 H new ATOM 169 N LYS A 14 -8.247 -6.467 -1.092 1.00 0.00 N ATOM 170 CA LYS A 14 -6.992 -7.158 -0.823 1.00 0.00 C ATOM 171 C LYS A 14 -5.804 -6.345 -1.326 1.00 0.00 C ATOM 172 O LYS A 14 -5.770 -5.927 -2.484 1.00 0.00 O ATOM 173 CB LYS A 14 -6.995 -8.539 -1.484 1.00 0.00 C ATOM 174 CG LYS A 14 -5.844 -9.426 -1.044 1.00 0.00 C ATOM 175 CD LYS A 14 -5.538 -10.497 -2.077 1.00 0.00 C ATOM 176 CE LYS A 14 -4.425 -11.422 -1.609 1.00 0.00 C ATOM 177 NZ LYS A 14 -4.956 -12.591 -0.855 1.00 0.00 N ATOM 0 H LYS A 14 -8.674 -6.703 -1.988 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.896 -7.278 0.256 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.936 -9.040 -1.256 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.954 -8.415 -2.566 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.956 -8.816 -0.878 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.090 -9.897 -0.092 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.437 -11.080 -2.275 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.250 -10.026 -3.017 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.858 -11.773 -2.471 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.733 -10.866 -0.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.167 -13.197 -0.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.476 -12.257 -0.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.597 -13.136 -1.466 1.00 0.00 H new ATOM 191 N CYS A 15 -4.830 -6.124 -0.449 1.00 0.00 N ATOM 192 CA CYS A 15 -3.639 -5.361 -0.803 1.00 0.00 C ATOM 193 C CYS A 15 -2.766 -6.141 -1.783 1.00 0.00 C ATOM 194 O CYS A 15 -1.924 -6.941 -1.378 1.00 0.00 O ATOM 195 CB CYS A 15 -2.835 -5.018 0.452 1.00 0.00 C ATOM 196 SG CYS A 15 -1.470 -3.847 0.164 1.00 0.00 S ATOM 0 H CYS A 15 -4.842 -6.463 0.513 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.959 -4.437 -1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.509 -4.597 1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.428 -5.938 0.872 1.00 0.00 H new ATOM 201 N ASN A 16 -2.974 -5.900 -3.073 1.00 0.00 N ATOM 202 CA ASN A 16 -2.206 -6.579 -4.111 1.00 0.00 C ATOM 203 C ASN A 16 -0.708 -6.458 -3.846 1.00 0.00 C ATOM 204 O ASN A 16 0.090 -7.228 -4.380 1.00 0.00 O ATOM 205 CB ASN A 16 -2.541 -5.997 -5.485 1.00 0.00 C ATOM 206 CG ASN A 16 -2.837 -4.511 -5.428 1.00 0.00 C ATOM 207 OD1 ASN A 16 -2.119 -3.748 -4.781 1.00 0.00 O ATOM 208 ND2 ASN A 16 -3.899 -4.093 -6.106 1.00 0.00 N ATOM 0 H ASN A 16 -3.668 -5.240 -3.425 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.475 -7.635 -4.096 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.707 -6.172 -6.164 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.403 -6.521 -5.898 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.148 -3.104 -6.104 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.466 -4.761 -6.629 1.00 0.00 H new ATOM 215 N GLU A 17 -0.336 -5.487 -3.018 1.00 0.00 N ATOM 216 CA GLU A 17 1.066 -5.266 -2.683 1.00 0.00 C ATOM 217 C GLU A 17 1.603 -6.398 -1.812 1.00 0.00 C ATOM 218 O GLU A 17 2.534 -7.106 -2.198 1.00 0.00 O ATOM 219 CB GLU A 17 1.236 -3.928 -1.961 1.00 0.00 C ATOM 220 CG GLU A 17 0.492 -2.780 -2.623 1.00 0.00 C ATOM 221 CD GLU A 17 0.966 -2.517 -4.039 1.00 0.00 C ATOM 222 OE1 GLU A 17 2.187 -2.342 -4.234 1.00 0.00 O ATOM 223 OE2 GLU A 17 0.115 -2.488 -4.953 1.00 0.00 O ATOM 0 H GLU A 17 -0.985 -4.842 -2.567 1.00 0.00 H new ATOM 0 HA GLU A 17 1.636 -5.245 -3.612 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.886 -4.032 -0.934 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.297 -3.683 -1.913 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.575 -3.003 -2.637 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.621 -1.877 -2.027 1.00 0.00 H new ATOM 230 N CYS A 18 1.009 -6.564 -0.635 1.00 0.00 N ATOM 231 CA CYS A 18 1.426 -7.608 0.292 1.00 0.00 C ATOM 232 C CYS A 18 0.439 -8.771 0.282 1.00 0.00 C ATOM 233 O CYS A 18 0.835 -9.936 0.283 1.00 0.00 O ATOM 234 CB CYS A 18 1.550 -7.042 1.709 1.00 0.00 C ATOM 235 SG CYS A 18 0.022 -6.276 2.338 1.00 0.00 S ATOM 0 H CYS A 18 0.236 -5.988 -0.301 1.00 0.00 H new ATOM 0 HA CYS A 18 2.399 -7.978 -0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.847 -7.844 2.385 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.349 -6.300 1.724 1.00 0.00 H new ATOM 240 N GLY A 19 -0.851 -8.446 0.271 1.00 0.00 N ATOM 241 CA GLY A 19 -1.875 -9.474 0.260 1.00 0.00 C ATOM 242 C GLY A 19 -2.816 -9.367 1.444 1.00 0.00 C ATOM 243 O GLY A 19 -3.599 -10.280 1.709 1.00 0.00 O ATOM 0 H GLY A 19 -1.204 -7.489 0.270 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.449 -9.401 -0.664 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.401 -10.455 0.264 1.00 0.00 H new ATOM 247 N LYS A 20 -2.740 -8.250 2.159 1.00 0.00 N ATOM 248 CA LYS A 20 -3.591 -8.026 3.322 1.00 0.00 C ATOM 249 C LYS A 20 -5.030 -7.751 2.898 1.00 0.00 C ATOM 250 O LYS A 20 -5.362 -7.813 1.714 1.00 0.00 O ATOM 251 CB LYS A 20 -3.060 -6.854 4.150 1.00 0.00 C ATOM 252 CG LYS A 20 -2.050 -7.266 5.208 1.00 0.00 C ATOM 253 CD LYS A 20 -2.729 -7.599 6.526 1.00 0.00 C ATOM 254 CE LYS A 20 -2.987 -6.348 7.352 1.00 0.00 C ATOM 255 NZ LYS A 20 -3.516 -6.675 8.705 1.00 0.00 N ATOM 0 H LYS A 20 -2.097 -7.485 1.954 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.576 -8.930 3.931 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.598 -6.128 3.482 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.898 -6.353 4.635 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.488 -8.132 4.858 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.332 -6.460 5.361 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.673 -8.109 6.332 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.105 -8.289 7.094 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.061 -5.781 7.451 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.698 -5.708 6.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.679 -5.796 9.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.413 -7.194 8.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.827 -7.264 9.214 1.00 0.00 H new ATOM 269 N VAL A 21 -5.881 -7.445 3.872 1.00 0.00 N ATOM 270 CA VAL A 21 -7.285 -7.157 3.599 1.00 0.00 C ATOM 271 C VAL A 21 -7.848 -6.164 4.608 1.00 0.00 C ATOM 272 O VAL A 21 -7.396 -6.099 5.751 1.00 0.00 O ATOM 273 CB VAL A 21 -8.136 -8.441 3.627 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.137 -9.111 2.262 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.627 -9.394 4.698 1.00 0.00 C ATOM 0 H VAL A 21 -5.623 -7.390 4.857 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.331 -6.721 2.601 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.163 -8.170 3.872 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.743 -10.016 2.301 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.553 -8.428 1.522 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.116 -9.370 1.983 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.240 -10.296 4.704 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.592 -9.660 4.486 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.685 -8.910 5.673 1.00 0.00 H new ATOM 285 N PHE A 22 -8.840 -5.391 4.179 1.00 0.00 N ATOM 286 CA PHE A 22 -9.467 -4.399 5.045 1.00 0.00 C ATOM 287 C PHE A 22 -10.953 -4.262 4.728 1.00 0.00 C ATOM 288 O PHE A 22 -11.364 -4.359 3.572 1.00 0.00 O ATOM 289 CB PHE A 22 -8.773 -3.044 4.889 1.00 0.00 C ATOM 290 CG PHE A 22 -7.275 -3.126 4.959 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.551 -3.702 3.927 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.591 -2.626 6.055 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.173 -3.779 3.989 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.212 -2.700 6.122 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.502 -3.276 5.087 1.00 0.00 C ATOM 0 H PHE A 22 -9.227 -5.432 3.236 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.364 -4.736 6.076 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.061 -2.605 3.933 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.129 -2.371 5.669 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.070 -4.095 3.065 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.141 -2.173 6.866 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.620 -4.232 3.179 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.691 -2.308 6.983 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.425 -3.333 5.136 1.00 0.00 H new ATOM 305 N SER A 23 -11.754 -4.035 5.764 1.00 0.00 N ATOM 306 CA SER A 23 -13.196 -3.889 5.598 1.00 0.00 C ATOM 307 C SER A 23 -13.521 -2.710 4.687 1.00 0.00 C ATOM 308 O SER A 23 -14.348 -2.820 3.782 1.00 0.00 O ATOM 309 CB SER A 23 -13.870 -3.698 6.958 1.00 0.00 C ATOM 310 OG SER A 23 -13.890 -4.909 7.693 1.00 0.00 O ATOM 0 H SER A 23 -11.429 -3.948 6.727 1.00 0.00 H new ATOM 0 HA SER A 23 -13.578 -4.799 5.136 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.340 -2.933 7.526 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.889 -3.339 6.815 1.00 0.00 H new ATOM 0 HG SER A 23 -14.324 -4.759 8.559 1.00 0.00 H new ATOM 316 N ARG A 24 -12.863 -1.581 4.932 1.00 0.00 N ATOM 317 CA ARG A 24 -13.082 -0.380 4.135 1.00 0.00 C ATOM 318 C ARG A 24 -11.831 -0.021 3.338 1.00 0.00 C ATOM 319 O ARG A 24 -10.730 -0.467 3.658 1.00 0.00 O ATOM 320 CB ARG A 24 -13.479 0.790 5.036 1.00 0.00 C ATOM 321 CG ARG A 24 -14.629 0.471 5.978 1.00 0.00 C ATOM 322 CD ARG A 24 -15.967 0.507 5.256 1.00 0.00 C ATOM 323 NE ARG A 24 -17.090 0.544 6.188 1.00 0.00 N ATOM 324 CZ ARG A 24 -18.358 0.407 5.816 1.00 0.00 C ATOM 325 NH1 ARG A 24 -18.662 0.225 4.539 1.00 0.00 N ATOM 326 NH2 ARG A 24 -19.326 0.452 6.724 1.00 0.00 N ATOM 0 H ARG A 24 -12.174 -1.473 5.676 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.893 -0.582 3.435 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.613 1.095 5.624 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.756 1.640 4.412 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.478 -0.515 6.418 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.638 1.188 6.799 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.005 1.382 4.607 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.057 -0.370 4.615 1.00 0.00 H new ATOM 0 HE ARG A 24 -16.890 0.683 7.179 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.921 0.190 3.838 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -19.637 0.120 4.257 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -19.096 0.592 7.708 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -20.299 0.347 6.438 1.00 0.00 H new ATOM 340 N ASN A 25 -12.010 0.787 2.298 1.00 0.00 N ATOM 341 CA ASN A 25 -10.896 1.205 1.455 1.00 0.00 C ATOM 342 C ASN A 25 -10.050 2.263 2.157 1.00 0.00 C ATOM 343 O ASN A 25 -8.821 2.230 2.095 1.00 0.00 O ATOM 344 CB ASN A 25 -11.415 1.752 0.123 1.00 0.00 C ATOM 345 CG ASN A 25 -10.292 2.110 -0.831 1.00 0.00 C ATOM 346 OD1 ASN A 25 -9.282 1.410 -0.910 1.00 0.00 O ATOM 347 ND2 ASN A 25 -10.464 3.205 -1.563 1.00 0.00 N ATOM 0 H ASN A 25 -12.915 1.165 2.019 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.270 0.333 1.263 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -12.062 1.010 -0.344 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -12.026 2.635 0.309 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.743 3.496 -2.223 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.317 3.755 -1.465 1.00 0.00 H new ATOM 354 N SER A 26 -10.716 3.200 2.823 1.00 0.00 N ATOM 355 CA SER A 26 -10.026 4.269 3.534 1.00 0.00 C ATOM 356 C SER A 26 -8.968 3.702 4.475 1.00 0.00 C ATOM 357 O SER A 26 -8.033 4.399 4.867 1.00 0.00 O ATOM 358 CB SER A 26 -11.027 5.114 4.324 1.00 0.00 C ATOM 359 OG SER A 26 -10.361 6.005 5.202 1.00 0.00 O ATOM 0 H SER A 26 -11.733 3.241 2.885 1.00 0.00 H new ATOM 0 HA SER A 26 -9.530 4.900 2.797 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.655 5.679 3.635 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.688 4.462 4.895 1.00 0.00 H new ATOM 0 HG SER A 26 -11.022 6.535 5.694 1.00 0.00 H new ATOM 365 N GLN A 27 -9.123 2.431 4.833 1.00 0.00 N ATOM 366 CA GLN A 27 -8.182 1.769 5.729 1.00 0.00 C ATOM 367 C GLN A 27 -7.087 1.059 4.939 1.00 0.00 C ATOM 368 O GLN A 27 -5.951 0.943 5.400 1.00 0.00 O ATOM 369 CB GLN A 27 -8.915 0.767 6.622 1.00 0.00 C ATOM 370 CG GLN A 27 -9.745 1.420 7.715 1.00 0.00 C ATOM 371 CD GLN A 27 -9.857 0.558 8.957 1.00 0.00 C ATOM 372 OE1 GLN A 27 -8.976 -0.253 9.245 1.00 0.00 O ATOM 373 NE2 GLN A 27 -10.943 0.730 9.701 1.00 0.00 N ATOM 0 H GLN A 27 -9.891 1.839 4.516 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.717 2.530 6.355 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.566 0.150 6.003 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.185 0.100 7.081 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.299 2.378 7.981 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.744 1.629 7.331 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.648 1.414 9.424 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.073 0.179 10.549 1.00 0.00 H new ATOM 382 N LEU A 28 -7.436 0.585 3.748 1.00 0.00 N ATOM 383 CA LEU A 28 -6.483 -0.115 2.894 1.00 0.00 C ATOM 384 C LEU A 28 -5.524 0.868 2.229 1.00 0.00 C ATOM 385 O LEU A 28 -4.312 0.655 2.216 1.00 0.00 O ATOM 386 CB LEU A 28 -7.222 -0.925 1.828 1.00 0.00 C ATOM 387 CG LEU A 28 -6.485 -1.121 0.503 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.357 -2.128 0.664 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.451 -1.570 -0.584 1.00 0.00 C ATOM 0 H LEU A 28 -8.372 0.673 3.352 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.903 -0.794 3.519 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.452 -1.907 2.241 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.173 -0.435 1.622 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.053 -0.166 0.205 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.844 -2.255 -0.289 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.651 -1.767 1.411 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.767 -3.085 0.985 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.909 -1.704 -1.520 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.913 -2.514 -0.293 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.225 -0.814 -0.718 1.00 0.00 H new ATOM 401 N SER A 29 -6.076 1.945 1.679 1.00 0.00 N ATOM 402 CA SER A 29 -5.271 2.960 1.011 1.00 0.00 C ATOM 403 C SER A 29 -4.204 3.512 1.951 1.00 0.00 C ATOM 404 O SER A 29 -3.051 3.694 1.559 1.00 0.00 O ATOM 405 CB SER A 29 -6.161 4.097 0.506 1.00 0.00 C ATOM 406 OG SER A 29 -6.627 3.836 -0.806 1.00 0.00 O ATOM 0 H SER A 29 -7.078 2.137 1.683 1.00 0.00 H new ATOM 0 HA SER A 29 -4.774 2.493 0.160 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.010 4.224 1.178 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.602 5.033 0.517 1.00 0.00 H new ATOM 0 HG SER A 29 -7.195 4.577 -1.105 1.00 0.00 H new ATOM 412 N GLN A 30 -4.598 3.777 3.192 1.00 0.00 N ATOM 413 CA GLN A 30 -3.676 4.310 4.189 1.00 0.00 C ATOM 414 C GLN A 30 -2.643 3.262 4.589 1.00 0.00 C ATOM 415 O GLN A 30 -1.672 3.566 5.284 1.00 0.00 O ATOM 416 CB GLN A 30 -4.444 4.784 5.423 1.00 0.00 C ATOM 417 CG GLN A 30 -5.400 5.931 5.142 1.00 0.00 C ATOM 418 CD GLN A 30 -4.691 7.168 4.625 1.00 0.00 C ATOM 419 OE1 GLN A 30 -4.258 7.213 3.473 1.00 0.00 O ATOM 420 NE2 GLN A 30 -4.569 8.180 5.475 1.00 0.00 N ATOM 0 H GLN A 30 -5.549 3.632 3.532 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.154 5.159 3.748 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.007 3.946 5.834 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.731 5.095 6.187 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.142 5.610 4.411 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.940 6.181 6.055 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.943 8.100 6.421 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.101 9.038 5.183 1.00 0.00 H new ATOM 429 N HIS A 31 -2.857 2.027 4.147 1.00 0.00 N ATOM 430 CA HIS A 31 -1.944 0.934 4.460 1.00 0.00 C ATOM 431 C HIS A 31 -0.924 0.741 3.341 1.00 0.00 C ATOM 432 O HIS A 31 0.274 0.625 3.595 1.00 0.00 O ATOM 433 CB HIS A 31 -2.723 -0.362 4.684 1.00 0.00 C ATOM 434 CG HIS A 31 -1.902 -1.598 4.480 1.00 0.00 C ATOM 435 ND1 HIS A 31 -1.115 -2.150 5.468 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.751 -2.391 3.393 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.513 -3.228 4.997 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.883 -3.396 3.740 1.00 0.00 N ATOM 0 H HIS A 31 -3.655 1.758 3.571 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.410 1.191 5.375 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.123 -0.365 5.698 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.575 -0.386 4.005 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.013 -1.784 6.415 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.225 -2.258 2.432 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.166 -3.863 5.546 1.00 0.00 H new ATOM 446 N GLN A 32 -1.410 0.707 2.104 1.00 0.00 N ATOM 447 CA GLN A 32 -0.540 0.526 0.947 1.00 0.00 C ATOM 448 C GLN A 32 0.591 1.549 0.952 1.00 0.00 C ATOM 449 O GLN A 32 1.675 1.293 0.427 1.00 0.00 O ATOM 450 CB GLN A 32 -1.347 0.646 -0.347 1.00 0.00 C ATOM 451 CG GLN A 32 -2.102 -0.622 -0.712 1.00 0.00 C ATOM 452 CD GLN A 32 -2.854 -0.496 -2.023 1.00 0.00 C ATOM 453 OE1 GLN A 32 -2.278 -0.652 -3.100 1.00 0.00 O ATOM 454 NE2 GLN A 32 -4.149 -0.212 -1.938 1.00 0.00 N ATOM 0 H GLN A 32 -2.400 0.802 1.877 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.104 -0.471 1.004 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.058 1.466 -0.248 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.673 0.905 -1.163 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.399 -1.452 -0.779 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.806 -0.863 0.085 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.586 -0.091 -1.024 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.707 -0.115 -2.787 1.00 0.00 H new ATOM 463 N LYS A 33 0.331 2.708 1.547 1.00 0.00 N ATOM 464 CA LYS A 33 1.327 3.770 1.621 1.00 0.00 C ATOM 465 C LYS A 33 2.588 3.286 2.330 1.00 0.00 C ATOM 466 O LYS A 33 3.669 3.845 2.145 1.00 0.00 O ATOM 467 CB LYS A 33 0.753 4.986 2.352 1.00 0.00 C ATOM 468 CG LYS A 33 -0.039 4.628 3.597 1.00 0.00 C ATOM 469 CD LYS A 33 -0.069 5.779 4.589 1.00 0.00 C ATOM 470 CE LYS A 33 -0.893 6.945 4.065 1.00 0.00 C ATOM 471 NZ LYS A 33 -0.398 8.251 4.582 1.00 0.00 N ATOM 0 H LYS A 33 -0.561 2.936 1.985 1.00 0.00 H new ATOM 0 HA LYS A 33 1.591 4.057 0.603 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.570 5.652 2.630 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.109 5.540 1.669 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.058 4.361 3.317 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.402 3.750 4.070 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.485 5.434 5.536 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.949 6.113 4.791 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.862 6.951 2.975 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.936 6.812 4.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.986 9.020 4.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.451 8.256 5.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.589 8.390 4.285 1.00 0.00 H new ATOM 485 N ILE A 34 2.441 2.243 3.141 1.00 0.00 N ATOM 486 CA ILE A 34 3.569 1.683 3.875 1.00 0.00 C ATOM 487 C ILE A 34 4.560 1.011 2.932 1.00 0.00 C ATOM 488 O ILE A 34 5.730 0.829 3.270 1.00 0.00 O ATOM 489 CB ILE A 34 3.103 0.658 4.926 1.00 0.00 C ATOM 490 CG1 ILE A 34 2.849 -0.700 4.269 1.00 0.00 C ATOM 491 CG2 ILE A 34 1.848 1.154 5.630 1.00 0.00 C ATOM 492 CD1 ILE A 34 2.423 -1.774 5.245 1.00 0.00 C ATOM 0 H ILE A 34 1.553 1.769 3.306 1.00 0.00 H new ATOM 0 HA ILE A 34 4.060 2.514 4.381 1.00 0.00 H new ATOM 0 HB ILE A 34 3.891 0.539 5.670 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.078 -0.587 3.507 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.757 -1.023 3.759 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.531 0.419 6.370 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.060 2.101 6.127 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.053 1.298 4.898 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.261 -2.709 4.709 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.203 -1.915 5.994 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.498 -1.473 5.737 1.00 0.00 H new ATOM 504 N HIS A 35 4.085 0.646 1.745 1.00 0.00 N ATOM 505 CA HIS A 35 4.931 -0.003 0.750 1.00 0.00 C ATOM 506 C HIS A 35 5.770 1.024 -0.004 1.00 0.00 C ATOM 507 O HIS A 35 6.847 0.710 -0.512 1.00 0.00 O ATOM 508 CB HIS A 35 4.076 -0.802 -0.234 1.00 0.00 C ATOM 509 CG HIS A 35 3.226 -1.846 0.422 1.00 0.00 C ATOM 510 ND1 HIS A 35 3.740 -2.836 1.232 1.00 0.00 N ATOM 511 CD2 HIS A 35 1.888 -2.050 0.385 1.00 0.00 C ATOM 512 CE1 HIS A 35 2.756 -3.604 1.664 1.00 0.00 C ATOM 513 NE2 HIS A 35 1.622 -3.148 1.164 1.00 0.00 N ATOM 0 H HIS A 35 3.119 0.789 1.449 1.00 0.00 H new ATOM 0 HA HIS A 35 5.604 -0.684 1.271 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.433 -0.115 -0.785 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.729 -1.282 -0.963 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.726 -2.957 1.462 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.165 -1.459 -0.157 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.861 -4.459 2.315 1.00 0.00 H new ATOM 521 N THR A 36 5.269 2.254 -0.075 1.00 0.00 N ATOM 522 CA THR A 36 5.970 3.326 -0.768 1.00 0.00 C ATOM 523 C THR A 36 6.986 4.001 0.147 1.00 0.00 C ATOM 524 O THR A 36 7.450 5.106 -0.132 1.00 0.00 O ATOM 525 CB THR A 36 4.989 4.389 -1.298 1.00 0.00 C ATOM 526 OG1 THR A 36 5.674 5.299 -2.166 1.00 0.00 O ATOM 527 CG2 THR A 36 4.351 5.157 -0.151 1.00 0.00 C ATOM 0 H THR A 36 4.379 2.531 0.340 1.00 0.00 H new ATOM 0 HA THR A 36 6.490 2.870 -1.610 1.00 0.00 H new ATOM 0 HB THR A 36 4.202 3.880 -1.855 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.551 5.515 -1.787 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.662 5.902 -0.550 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.805 4.465 0.491 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.127 5.655 0.430 1.00 0.00 H new ATOM 535 N GLY A 37 7.327 3.328 1.242 1.00 0.00 N ATOM 536 CA GLY A 37 8.287 3.879 2.182 1.00 0.00 C ATOM 537 C GLY A 37 9.574 3.079 2.232 1.00 0.00 C ATOM 538 O GLY A 37 9.690 2.039 1.586 1.00 0.00 O ATOM 0 H GLY A 37 6.956 2.412 1.495 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.513 4.908 1.904 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.842 3.908 3.176 1.00 0.00 H new ATOM 542 N GLU A 38 10.542 3.568 3.000 1.00 0.00 N ATOM 543 CA GLU A 38 11.828 2.892 3.129 1.00 0.00 C ATOM 544 C GLU A 38 11.635 1.410 3.438 1.00 0.00 C ATOM 545 O GLU A 38 10.607 1.006 3.982 1.00 0.00 O ATOM 546 CB GLU A 38 12.666 3.548 4.228 1.00 0.00 C ATOM 547 CG GLU A 38 14.164 3.385 4.030 1.00 0.00 C ATOM 548 CD GLU A 38 14.711 4.291 2.944 1.00 0.00 C ATOM 549 OE1 GLU A 38 14.709 3.875 1.766 1.00 0.00 O ATOM 550 OE2 GLU A 38 15.141 5.417 3.272 1.00 0.00 O ATOM 0 H GLU A 38 10.461 4.428 3.542 1.00 0.00 H new ATOM 0 HA GLU A 38 12.354 2.982 2.178 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.427 4.611 4.270 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.387 3.120 5.191 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.676 3.599 4.968 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.382 2.348 3.777 1.00 0.00 H new ATOM 557 N LYS A 39 12.631 0.604 3.087 1.00 0.00 N ATOM 558 CA LYS A 39 12.574 -0.833 3.326 1.00 0.00 C ATOM 559 C LYS A 39 13.894 -1.343 3.894 1.00 0.00 C ATOM 560 O LYS A 39 14.963 -0.787 3.642 1.00 0.00 O ATOM 561 CB LYS A 39 12.244 -1.574 2.028 1.00 0.00 C ATOM 562 CG LYS A 39 13.307 -1.421 0.954 1.00 0.00 C ATOM 563 CD LYS A 39 13.126 -2.440 -0.158 1.00 0.00 C ATOM 564 CE LYS A 39 13.659 -1.919 -1.484 1.00 0.00 C ATOM 565 NZ LYS A 39 12.915 -2.487 -2.643 1.00 0.00 N ATOM 0 H LYS A 39 13.488 0.922 2.635 1.00 0.00 H new ATOM 0 HA LYS A 39 11.787 -1.024 4.056 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.111 -2.633 2.248 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.293 -1.207 1.641 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.263 -0.415 0.537 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.295 -1.538 1.399 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.642 -3.363 0.105 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.069 -2.684 -0.260 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.585 -0.832 -1.503 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.716 -2.169 -1.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.308 -2.107 -3.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.006 -3.523 -2.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.910 -2.228 -2.571 1.00 0.00 H new ATOM 579 N PRO A 40 13.822 -2.429 4.679 1.00 0.00 N ATOM 580 CA PRO A 40 15.003 -3.039 5.297 1.00 0.00 C ATOM 581 C PRO A 40 15.907 -3.718 4.274 1.00 0.00 C ATOM 582 O PRO A 40 15.646 -3.670 3.072 1.00 0.00 O ATOM 583 CB PRO A 40 14.407 -4.074 6.255 1.00 0.00 C ATOM 584 CG PRO A 40 13.077 -4.406 5.673 1.00 0.00 C ATOM 585 CD PRO A 40 12.582 -3.144 5.023 1.00 0.00 C ATOM 0 HA PRO A 40 15.635 -2.299 5.787 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.040 -4.958 6.326 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.309 -3.670 7.263 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.160 -5.213 4.945 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.386 -4.744 6.446 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.982 -3.356 4.138 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.957 -2.562 5.700 1.00 0.00 H new ATOM 593 N SER A 41 16.970 -4.351 4.759 1.00 0.00 N ATOM 594 CA SER A 41 17.915 -5.038 3.886 1.00 0.00 C ATOM 595 C SER A 41 18.427 -4.101 2.796 1.00 0.00 C ATOM 596 O SER A 41 18.585 -4.500 1.643 1.00 0.00 O ATOM 597 CB SER A 41 17.257 -6.265 3.252 1.00 0.00 C ATOM 598 OG SER A 41 16.352 -5.888 2.229 1.00 0.00 O ATOM 0 H SER A 41 17.199 -4.403 5.752 1.00 0.00 H new ATOM 0 HA SER A 41 18.762 -5.361 4.491 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.024 -6.920 2.840 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.729 -6.834 4.017 1.00 0.00 H new ATOM 0 HG SER A 41 15.638 -5.336 2.611 1.00 0.00 H new ATOM 604 N GLY A 42 18.684 -2.851 3.170 1.00 0.00 N ATOM 605 CA GLY A 42 19.174 -1.876 2.214 1.00 0.00 C ATOM 606 C GLY A 42 18.528 -2.025 0.851 1.00 0.00 C ATOM 607 O GLY A 42 17.447 -2.599 0.712 1.00 0.00 O ATOM 0 H GLY A 42 18.561 -2.497 4.119 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.985 -0.872 2.594 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.254 -1.981 2.114 1.00 0.00 H new ATOM 611 N PRO A 43 19.195 -1.496 -0.185 1.00 0.00 N ATOM 612 CA PRO A 43 18.696 -1.559 -1.562 1.00 0.00 C ATOM 613 C PRO A 43 18.738 -2.973 -2.130 1.00 0.00 C ATOM 614 O PRO A 43 17.765 -3.445 -2.719 1.00 0.00 O ATOM 615 CB PRO A 43 19.657 -0.646 -2.329 1.00 0.00 C ATOM 616 CG PRO A 43 20.913 -0.660 -1.529 1.00 0.00 C ATOM 617 CD PRO A 43 20.488 -0.797 -0.093 1.00 0.00 C ATOM 0 HA PRO A 43 17.651 -1.256 -1.631 1.00 0.00 H new ATOM 0 HB2 PRO A 43 19.828 -1.013 -3.341 1.00 0.00 H new ATOM 0 HB3 PRO A 43 19.256 0.364 -2.419 1.00 0.00 H new ATOM 0 HG2 PRO A 43 21.556 -1.488 -1.826 1.00 0.00 H new ATOM 0 HG3 PRO A 43 21.483 0.256 -1.682 1.00 0.00 H new ATOM 0 HD2 PRO A 43 21.213 -1.367 0.488 1.00 0.00 H new ATOM 0 HD3 PRO A 43 20.386 0.175 0.390 1.00 0.00 H new ATOM 625 N SER A 44 19.870 -3.645 -1.950 1.00 0.00 N ATOM 626 CA SER A 44 20.040 -5.006 -2.447 1.00 0.00 C ATOM 627 C SER A 44 18.805 -5.851 -2.149 1.00 0.00 C ATOM 628 O SER A 44 18.265 -5.811 -1.043 1.00 0.00 O ATOM 629 CB SER A 44 21.277 -5.650 -1.820 1.00 0.00 C ATOM 630 OG SER A 44 21.589 -6.878 -2.455 1.00 0.00 O ATOM 0 H SER A 44 20.684 -3.269 -1.463 1.00 0.00 H new ATOM 0 HA SER A 44 20.174 -4.958 -3.528 1.00 0.00 H new ATOM 0 HB2 SER A 44 22.125 -4.970 -1.900 1.00 0.00 H new ATOM 0 HB3 SER A 44 21.103 -5.820 -0.757 1.00 0.00 H new ATOM 0 HG SER A 44 22.385 -7.269 -2.037 1.00 0.00 H new ATOM 636 N SER A 45 18.364 -6.615 -3.143 1.00 0.00 N ATOM 637 CA SER A 45 17.191 -7.468 -2.989 1.00 0.00 C ATOM 638 C SER A 45 17.506 -8.671 -2.106 1.00 0.00 C ATOM 639 O SER A 45 16.880 -8.872 -1.066 1.00 0.00 O ATOM 640 CB SER A 45 16.696 -7.941 -4.357 1.00 0.00 C ATOM 641 OG SER A 45 16.228 -6.853 -5.135 1.00 0.00 O ATOM 0 H SER A 45 18.801 -6.661 -4.063 1.00 0.00 H new ATOM 0 HA SER A 45 16.407 -6.883 -2.509 1.00 0.00 H new ATOM 0 HB2 SER A 45 17.504 -8.448 -4.884 1.00 0.00 H new ATOM 0 HB3 SER A 45 15.895 -8.669 -4.226 1.00 0.00 H new ATOM 0 HG SER A 45 15.919 -7.182 -6.005 1.00 0.00 H new ATOM 647 N GLY A 46 18.482 -9.469 -2.528 1.00 0.00 N ATOM 648 CA GLY A 46 18.864 -10.642 -1.765 1.00 0.00 C ATOM 649 C GLY A 46 18.803 -11.914 -2.588 1.00 0.00 C ATOM 650 O GLY A 46 19.833 -12.341 -3.107 1.00 0.00 O ATOM 0 H GLY A 46 19.015 -9.324 -3.385 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.876 -10.509 -1.382 1.00 0.00 H new ATOM 0 HA3 GLY A 46 18.206 -10.740 -0.901 1.00 0.00 H new TER 654 GLY A 46 HETATM 655 ZN ZN A 201 -0.110 -3.993 1.948 1.00 0.00 ZN