USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=17 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -150:sc=0.000942 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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 11 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.00509) USER MOD Single : A 14 LYS NZ :NH3+ -134:sc= 0.812 (180deg=-0.757) USER MOD Single : A 20 LYS NZ :NH3+ -153:sc= -0.722 (180deg=-1.79) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -1.19 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.765 F(o=-3.3,f=-0.77) USER MOD Single : A 32 HIS : no HE2:sc= -0.854 K(o=-0.85,f=-2) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 49:sc= -0.212 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 -6:sc= 0.945 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -28.487 16.028 0.319 1.00 0.00 N ATOM 2 CA GLY A 1 -27.747 15.163 1.219 1.00 0.00 C ATOM 3 C GLY A 1 -26.463 15.801 1.710 1.00 0.00 C ATOM 4 O GLY A 1 -26.437 16.987 2.040 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.504 15.830 0.406 1.00 0.00 H new ATOM 0 H2 GLY A 1 -28.305 17.022 0.565 1.00 0.00 H new ATOM 0 H3 GLY A 1 -28.182 15.853 -0.660 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -28.374 14.911 2.074 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.513 14.228 0.709 1.00 0.00 H new ATOM 8 N SER A 2 -25.395 15.012 1.762 1.00 0.00 N ATOM 9 CA SER A 2 -24.102 15.505 2.222 1.00 0.00 C ATOM 10 C SER A 2 -23.054 15.394 1.119 1.00 0.00 C ATOM 11 O SER A 2 -23.258 14.703 0.121 1.00 0.00 O ATOM 12 CB SER A 2 -23.645 14.724 3.456 1.00 0.00 C ATOM 13 OG SER A 2 -24.515 14.947 4.552 1.00 0.00 O ATOM 0 H SER A 2 -25.399 14.029 1.491 1.00 0.00 H new ATOM 0 HA SER A 2 -24.215 16.556 2.487 1.00 0.00 H new ATOM 0 HB2 SER A 2 -23.612 13.659 3.225 1.00 0.00 H new ATOM 0 HB3 SER A 2 -22.632 15.023 3.725 1.00 0.00 H new ATOM 0 HG SER A 2 -24.202 14.436 5.327 1.00 0.00 H new ATOM 19 N SER A 3 -21.931 16.080 1.307 1.00 0.00 N ATOM 20 CA SER A 3 -20.851 16.062 0.328 1.00 0.00 C ATOM 21 C SER A 3 -19.494 16.196 1.012 1.00 0.00 C ATOM 22 O SER A 3 -19.396 16.708 2.127 1.00 0.00 O ATOM 23 CB SER A 3 -21.037 17.192 -0.687 1.00 0.00 C ATOM 24 OG SER A 3 -21.031 18.457 -0.049 1.00 0.00 O ATOM 0 H SER A 3 -21.746 16.655 2.129 1.00 0.00 H new ATOM 0 HA SER A 3 -20.882 15.105 -0.193 1.00 0.00 H new ATOM 0 HB2 SER A 3 -20.241 17.152 -1.430 1.00 0.00 H new ATOM 0 HB3 SER A 3 -21.978 17.055 -1.220 1.00 0.00 H new ATOM 0 HG SER A 3 -21.150 19.162 -0.719 1.00 0.00 H new ATOM 30 N GLY A 4 -18.448 15.732 0.335 1.00 0.00 N ATOM 31 CA GLY A 4 -17.110 15.809 0.892 1.00 0.00 C ATOM 32 C GLY A 4 -16.479 17.173 0.698 1.00 0.00 C ATOM 33 O GLY A 4 -17.178 18.164 0.490 1.00 0.00 O ATOM 0 H GLY A 4 -18.503 15.304 -0.589 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.149 15.578 1.957 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.481 15.051 0.425 1.00 0.00 H new ATOM 37 N SER A 5 -15.153 17.225 0.769 1.00 0.00 N ATOM 38 CA SER A 5 -14.427 18.479 0.606 1.00 0.00 C ATOM 39 C SER A 5 -12.924 18.230 0.518 1.00 0.00 C ATOM 40 O SER A 5 -12.402 17.298 1.130 1.00 0.00 O ATOM 41 CB SER A 5 -14.732 19.424 1.769 1.00 0.00 C ATOM 42 OG SER A 5 -14.154 18.953 2.974 1.00 0.00 O ATOM 0 H SER A 5 -14.559 16.413 0.938 1.00 0.00 H new ATOM 0 HA SER A 5 -14.755 18.942 -0.325 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.349 20.419 1.543 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.811 19.518 1.892 1.00 0.00 H new ATOM 0 HG SER A 5 -14.362 19.576 3.702 1.00 0.00 H new ATOM 48 N SER A 6 -12.235 19.070 -0.247 1.00 0.00 N ATOM 49 CA SER A 6 -10.793 18.940 -0.418 1.00 0.00 C ATOM 50 C SER A 6 -10.053 20.024 0.359 1.00 0.00 C ATOM 51 O SER A 6 -10.483 21.176 0.403 1.00 0.00 O ATOM 52 CB SER A 6 -10.425 19.019 -1.901 1.00 0.00 C ATOM 53 OG SER A 6 -10.786 17.829 -2.580 1.00 0.00 O ATOM 0 H SER A 6 -12.652 19.848 -0.758 1.00 0.00 H new ATOM 0 HA SER A 6 -10.492 17.968 -0.027 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.929 19.870 -2.359 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.353 19.190 -2.004 1.00 0.00 H new ATOM 0 HG SER A 6 -10.542 17.905 -3.526 1.00 0.00 H new ATOM 59 N GLY A 7 -8.936 19.646 0.973 1.00 0.00 N ATOM 60 CA GLY A 7 -8.153 20.597 1.741 1.00 0.00 C ATOM 61 C GLY A 7 -6.683 20.229 1.793 1.00 0.00 C ATOM 62 O GLY A 7 -6.035 20.078 0.757 1.00 0.00 O ATOM 0 H GLY A 7 -8.559 18.698 0.952 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.261 21.589 1.303 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.547 20.652 2.756 1.00 0.00 H new ATOM 66 N THR A 8 -6.153 20.087 3.004 1.00 0.00 N ATOM 67 CA THR A 8 -4.750 19.738 3.188 1.00 0.00 C ATOM 68 C THR A 8 -4.605 18.384 3.872 1.00 0.00 C ATOM 69 O THR A 8 -5.112 18.176 4.973 1.00 0.00 O ATOM 70 CB THR A 8 -4.011 20.803 4.020 1.00 0.00 C ATOM 71 OG1 THR A 8 -4.072 22.071 3.359 1.00 0.00 O ATOM 72 CG2 THR A 8 -2.558 20.408 4.237 1.00 0.00 C ATOM 0 H THR A 8 -6.675 20.208 3.872 1.00 0.00 H new ATOM 0 HA THR A 8 -4.304 19.689 2.195 1.00 0.00 H new ATOM 0 HB THR A 8 -4.500 20.877 4.991 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.601 22.743 3.896 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.057 21.175 4.827 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.515 19.457 4.767 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.060 20.309 3.273 1.00 0.00 H new ATOM 80 N GLY A 9 -3.908 17.464 3.212 1.00 0.00 N ATOM 81 CA GLY A 9 -3.709 16.140 3.773 1.00 0.00 C ATOM 82 C GLY A 9 -3.509 15.082 2.705 1.00 0.00 C ATOM 83 O GLY A 9 -4.275 14.123 2.623 1.00 0.00 O ATOM 0 H GLY A 9 -3.478 17.612 2.299 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.841 16.155 4.432 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.571 15.875 4.386 1.00 0.00 H new ATOM 87 N GLU A 10 -2.477 15.258 1.886 1.00 0.00 N ATOM 88 CA GLU A 10 -2.181 14.312 0.817 1.00 0.00 C ATOM 89 C GLU A 10 -0.805 14.583 0.215 1.00 0.00 C ATOM 90 O GLU A 10 -0.272 15.687 0.329 1.00 0.00 O ATOM 91 CB GLU A 10 -3.251 14.388 -0.274 1.00 0.00 C ATOM 92 CG GLU A 10 -3.384 15.766 -0.900 1.00 0.00 C ATOM 93 CD GLU A 10 -2.178 16.145 -1.737 1.00 0.00 C ATOM 94 OE1 GLU A 10 -1.706 15.291 -2.517 1.00 0.00 O ATOM 95 OE2 GLU A 10 -1.705 17.294 -1.613 1.00 0.00 O ATOM 0 H GLU A 10 -1.832 16.046 1.942 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.180 13.310 1.245 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.014 13.665 -1.054 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.212 14.096 0.150 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.277 15.793 -1.524 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.522 16.507 -0.113 1.00 0.00 H new ATOM 102 N LYS A 11 -0.236 13.568 -0.426 1.00 0.00 N ATOM 103 CA LYS A 11 1.077 13.695 -1.047 1.00 0.00 C ATOM 104 C LYS A 11 1.006 13.384 -2.539 1.00 0.00 C ATOM 105 O LYS A 11 0.178 12.594 -2.993 1.00 0.00 O ATOM 106 CB LYS A 11 2.079 12.759 -0.367 1.00 0.00 C ATOM 107 CG LYS A 11 2.143 12.929 1.141 1.00 0.00 C ATOM 108 CD LYS A 11 3.192 13.952 1.543 1.00 0.00 C ATOM 109 CE LYS A 11 2.597 15.347 1.655 1.00 0.00 C ATOM 110 NZ LYS A 11 1.826 15.522 2.917 1.00 0.00 N ATOM 0 H LYS A 11 -0.664 12.648 -0.529 1.00 0.00 H new ATOM 0 HA LYS A 11 1.411 14.725 -0.924 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.813 11.727 -0.597 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.070 12.934 -0.786 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.168 13.241 1.515 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.371 11.970 1.607 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.633 13.666 2.498 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.997 13.957 0.808 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.396 16.087 1.612 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.944 15.533 0.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.113 16.268 2.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.352 14.629 3.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.474 15.791 3.685 1.00 0.00 H new ATOM 124 N PRO A 12 1.894 14.016 -3.320 1.00 0.00 N ATOM 125 CA PRO A 12 1.953 13.820 -4.771 1.00 0.00 C ATOM 126 C PRO A 12 2.461 12.432 -5.148 1.00 0.00 C ATOM 127 O PRO A 12 2.194 11.939 -6.245 1.00 0.00 O ATOM 128 CB PRO A 12 2.940 14.895 -5.235 1.00 0.00 C ATOM 129 CG PRO A 12 3.797 15.161 -4.045 1.00 0.00 C ATOM 130 CD PRO A 12 2.911 14.970 -2.846 1.00 0.00 C ATOM 0 HA PRO A 12 0.969 13.898 -5.233 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.534 14.549 -6.081 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.420 15.797 -5.558 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.646 14.478 -4.015 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.202 16.173 -4.074 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.466 14.575 -1.995 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.462 15.910 -2.525 1.00 0.00 H new ATOM 138 N PHE A 13 3.195 11.807 -4.234 1.00 0.00 N ATOM 139 CA PHE A 13 3.741 10.476 -4.471 1.00 0.00 C ATOM 140 C PHE A 13 3.261 9.493 -3.407 1.00 0.00 C ATOM 141 O PHE A 13 3.186 9.828 -2.225 1.00 0.00 O ATOM 142 CB PHE A 13 5.270 10.524 -4.484 1.00 0.00 C ATOM 143 CG PHE A 13 5.830 11.539 -5.439 1.00 0.00 C ATOM 144 CD1 PHE A 13 5.804 11.313 -6.806 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.382 12.720 -4.970 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.319 12.246 -7.686 1.00 0.00 C ATOM 147 CE2 PHE A 13 6.898 13.657 -5.845 1.00 0.00 C ATOM 148 CZ PHE A 13 6.866 13.419 -7.205 1.00 0.00 C ATOM 0 H PHE A 13 3.426 12.201 -3.322 1.00 0.00 H new ATOM 0 HA PHE A 13 3.386 10.133 -5.443 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.627 10.747 -3.479 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.654 9.539 -4.747 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.377 10.398 -7.188 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.409 12.911 -3.907 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.294 12.058 -8.749 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.325 14.574 -5.466 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.268 14.149 -7.891 1.00 0.00 H new ATOM 158 N LYS A 14 2.935 8.278 -3.836 1.00 0.00 N ATOM 159 CA LYS A 14 2.462 7.245 -2.923 1.00 0.00 C ATOM 160 C LYS A 14 2.988 5.874 -3.334 1.00 0.00 C ATOM 161 O LYS A 14 3.163 5.594 -4.520 1.00 0.00 O ATOM 162 CB LYS A 14 0.932 7.227 -2.888 1.00 0.00 C ATOM 163 CG LYS A 14 0.316 8.567 -2.523 1.00 0.00 C ATOM 164 CD LYS A 14 -1.166 8.607 -2.854 1.00 0.00 C ATOM 165 CE LYS A 14 -2.004 8.016 -1.731 1.00 0.00 C ATOM 166 NZ LYS A 14 -2.124 6.537 -1.848 1.00 0.00 N ATOM 0 H LYS A 14 2.990 7.985 -4.811 1.00 0.00 H new ATOM 0 HA LYS A 14 2.839 7.476 -1.927 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.558 6.919 -3.864 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.602 6.477 -2.169 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.457 8.756 -1.459 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.831 9.364 -3.059 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.472 9.638 -3.034 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.349 8.054 -3.776 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.555 8.269 -0.771 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.998 8.463 -1.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.115 6.257 -1.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.813 6.237 -2.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.528 6.082 -1.127 1.00 0.00 H new ATOM 180 N CYS A 15 3.237 5.020 -2.346 1.00 0.00 N ATOM 181 CA CYS A 15 3.742 3.677 -2.604 1.00 0.00 C ATOM 182 C CYS A 15 2.705 2.839 -3.346 1.00 0.00 C ATOM 183 O CYS A 15 1.548 2.755 -2.933 1.00 0.00 O ATOM 184 CB CYS A 15 4.123 2.991 -1.291 1.00 0.00 C ATOM 185 SG CYS A 15 4.927 1.370 -1.504 1.00 0.00 S ATOM 0 H CYS A 15 3.097 5.235 -1.359 1.00 0.00 H new ATOM 0 HA CYS A 15 4.629 3.764 -3.231 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.792 3.646 -0.732 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.225 2.862 -0.687 1.00 0.00 H new ATOM 190 N VAL A 16 3.127 2.221 -4.444 1.00 0.00 N ATOM 191 CA VAL A 16 2.236 1.389 -5.244 1.00 0.00 C ATOM 192 C VAL A 16 1.991 0.043 -4.571 1.00 0.00 C ATOM 193 O VAL A 16 1.322 -0.827 -5.128 1.00 0.00 O ATOM 194 CB VAL A 16 2.807 1.149 -6.654 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.946 0.143 -6.606 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.710 0.681 -7.599 1.00 0.00 C ATOM 0 H VAL A 16 4.081 2.281 -4.800 1.00 0.00 H new ATOM 0 HA VAL A 16 1.292 1.927 -5.330 1.00 0.00 H new ATOM 0 HB VAL A 16 3.204 2.091 -7.032 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.336 -0.013 -7.612 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.740 0.523 -5.964 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.579 -0.803 -6.208 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.130 0.516 -8.591 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.282 -0.250 -7.227 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.931 1.441 -7.657 1.00 0.00 H new ATOM 206 N GLU A 17 2.538 -0.121 -3.371 1.00 0.00 N ATOM 207 CA GLU A 17 2.378 -1.362 -2.622 1.00 0.00 C ATOM 208 C GLU A 17 1.426 -1.170 -1.445 1.00 0.00 C ATOM 209 O GLU A 17 0.620 -2.047 -1.134 1.00 0.00 O ATOM 210 CB GLU A 17 3.735 -1.858 -2.119 1.00 0.00 C ATOM 211 CG GLU A 17 4.742 -2.108 -3.229 1.00 0.00 C ATOM 212 CD GLU A 17 4.570 -3.467 -3.878 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.960 -4.354 -3.244 1.00 0.00 O ATOM 214 OE2 GLU A 17 5.045 -3.644 -5.019 1.00 0.00 O ATOM 0 H GLU A 17 3.096 0.589 -2.897 1.00 0.00 H new ATOM 0 HA GLU A 17 1.952 -2.108 -3.293 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.146 -1.124 -1.426 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.590 -2.781 -1.557 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.641 -1.332 -3.988 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.751 -2.028 -2.824 1.00 0.00 H new ATOM 221 N CYS A 18 1.525 -0.016 -0.795 1.00 0.00 N ATOM 222 CA CYS A 18 0.675 0.294 0.349 1.00 0.00 C ATOM 223 C CYS A 18 -0.070 1.608 0.132 1.00 0.00 C ATOM 224 O CYS A 18 -1.182 1.792 0.627 1.00 0.00 O ATOM 225 CB CYS A 18 1.512 0.374 1.627 1.00 0.00 C ATOM 226 SG CYS A 18 2.911 1.537 1.527 1.00 0.00 S ATOM 0 H CYS A 18 2.186 0.721 -1.041 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.058 -0.506 0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.866 0.669 2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.895 -0.619 1.861 1.00 0.00 H new ATOM 231 N GLY A 19 0.551 2.519 -0.611 1.00 0.00 N ATOM 232 CA GLY A 19 -0.068 3.804 -0.880 1.00 0.00 C ATOM 233 C GLY A 19 0.403 4.885 0.073 1.00 0.00 C ATOM 234 O GLY A 19 -0.298 5.871 0.300 1.00 0.00 O ATOM 0 H GLY A 19 1.471 2.390 -1.031 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.155 4.104 -1.904 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.151 3.705 -0.806 1.00 0.00 H new ATOM 238 N LYS A 20 1.593 4.699 0.634 1.00 0.00 N ATOM 239 CA LYS A 20 2.158 5.666 1.569 1.00 0.00 C ATOM 240 C LYS A 20 2.116 7.075 0.986 1.00 0.00 C ATOM 241 O LYS A 20 1.620 7.285 -0.121 1.00 0.00 O ATOM 242 CB LYS A 20 3.599 5.288 1.915 1.00 0.00 C ATOM 243 CG LYS A 20 3.992 5.632 3.342 1.00 0.00 C ATOM 244 CD LYS A 20 5.176 4.803 3.810 1.00 0.00 C ATOM 245 CE LYS A 20 4.728 3.474 4.398 1.00 0.00 C ATOM 246 NZ LYS A 20 5.672 2.982 5.439 1.00 0.00 N ATOM 0 H LYS A 20 2.185 3.887 0.458 1.00 0.00 H new ATOM 0 HA LYS A 20 1.556 5.650 2.478 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.733 4.218 1.758 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.275 5.798 1.228 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.240 6.691 3.407 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.143 5.463 4.005 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.849 4.623 2.972 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.740 5.361 4.557 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.734 3.585 4.832 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.647 2.734 3.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.624 1.944 5.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.640 3.273 5.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.412 3.385 6.362 1.00 0.00 H new ATOM 260 N GLY A 21 2.642 8.037 1.737 1.00 0.00 N ATOM 261 CA GLY A 21 2.655 9.414 1.277 1.00 0.00 C ATOM 262 C GLY A 21 4.046 10.017 1.295 1.00 0.00 C ATOM 263 O GLY A 21 4.589 10.312 2.360 1.00 0.00 O ATOM 0 H GLY A 21 3.059 7.888 2.656 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.256 9.459 0.264 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.995 10.011 1.907 1.00 0.00 H new ATOM 267 N PHE A 22 4.624 10.200 0.113 1.00 0.00 N ATOM 268 CA PHE A 22 5.962 10.770 -0.004 1.00 0.00 C ATOM 269 C PHE A 22 5.925 12.095 -0.760 1.00 0.00 C ATOM 270 O PHE A 22 5.033 12.332 -1.575 1.00 0.00 O ATOM 271 CB PHE A 22 6.897 9.790 -0.715 1.00 0.00 C ATOM 272 CG PHE A 22 7.102 8.505 0.036 1.00 0.00 C ATOM 273 CD1 PHE A 22 8.068 8.412 1.024 1.00 0.00 C ATOM 274 CD2 PHE A 22 6.328 7.391 -0.247 1.00 0.00 C ATOM 275 CE1 PHE A 22 8.259 7.230 1.716 1.00 0.00 C ATOM 276 CE2 PHE A 22 6.515 6.207 0.442 1.00 0.00 C ATOM 277 CZ PHE A 22 7.481 6.127 1.425 1.00 0.00 C ATOM 0 H PHE A 22 4.188 9.962 -0.778 1.00 0.00 H new ATOM 0 HA PHE A 22 6.339 10.956 1.002 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.492 9.564 -1.701 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.864 10.269 -0.869 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.679 9.272 1.257 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.570 7.448 -1.014 1.00 0.00 H new ATOM 0 HE1 PHE A 22 9.016 7.170 2.484 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.906 5.345 0.211 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.628 5.204 1.965 1.00 0.00 H new ATOM 287 N SER A 23 6.899 12.955 -0.483 1.00 0.00 N ATOM 288 CA SER A 23 6.977 14.258 -1.133 1.00 0.00 C ATOM 289 C SER A 23 8.262 14.385 -1.945 1.00 0.00 C ATOM 290 O SER A 23 8.592 15.462 -2.441 1.00 0.00 O ATOM 291 CB SER A 23 6.905 15.376 -0.091 1.00 0.00 C ATOM 292 OG SER A 23 8.137 15.513 0.595 1.00 0.00 O ATOM 0 H SER A 23 7.646 12.773 0.188 1.00 0.00 H new ATOM 0 HA SER A 23 6.129 14.349 -1.812 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.650 16.317 -0.579 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.110 15.162 0.623 1.00 0.00 H new ATOM 0 HG SER A 23 8.066 16.235 1.254 1.00 0.00 H new ATOM 298 N ARG A 24 8.984 13.276 -2.075 1.00 0.00 N ATOM 299 CA ARG A 24 10.234 13.262 -2.825 1.00 0.00 C ATOM 300 C ARG A 24 10.442 11.915 -3.510 1.00 0.00 C ATOM 301 O ARG A 24 10.514 10.877 -2.852 1.00 0.00 O ATOM 302 CB ARG A 24 11.413 13.562 -1.898 1.00 0.00 C ATOM 303 CG ARG A 24 12.770 13.361 -2.553 1.00 0.00 C ATOM 304 CD ARG A 24 13.842 14.209 -1.886 1.00 0.00 C ATOM 305 NE ARG A 24 13.836 15.584 -2.378 1.00 0.00 N ATOM 306 CZ ARG A 24 14.464 15.972 -3.482 1.00 0.00 C ATOM 307 NH1 ARG A 24 15.143 15.093 -4.206 1.00 0.00 N ATOM 308 NH2 ARG A 24 14.412 17.242 -3.865 1.00 0.00 N ATOM 0 H ARG A 24 8.724 12.376 -1.671 1.00 0.00 H new ATOM 0 HA ARG A 24 10.177 14.035 -3.591 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.337 14.592 -1.549 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.345 12.921 -1.019 1.00 0.00 H new ATOM 0 HG2 ARG A 24 13.050 12.309 -2.497 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.707 13.618 -3.610 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.685 14.209 -0.807 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.821 13.764 -2.066 1.00 0.00 H new ATOM 0 HE ARG A 24 13.321 16.285 -1.845 1.00 0.00 H new ATOM 0 HH11 ARG A 24 15.184 14.116 -3.916 1.00 0.00 H new ATOM 0 HH12 ARG A 24 15.624 15.394 -5.053 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.889 17.921 -3.311 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.895 17.539 -4.713 1.00 0.00 H new ATOM 322 N ARG A 25 10.537 11.940 -4.836 1.00 0.00 N ATOM 323 CA ARG A 25 10.735 10.720 -5.610 1.00 0.00 C ATOM 324 C ARG A 25 11.618 9.733 -4.854 1.00 0.00 C ATOM 325 O ARG A 25 11.201 8.613 -4.557 1.00 0.00 O ATOM 326 CB ARG A 25 11.363 11.048 -6.966 1.00 0.00 C ATOM 327 CG ARG A 25 10.344 11.347 -8.053 1.00 0.00 C ATOM 328 CD ARG A 25 10.004 12.828 -8.106 1.00 0.00 C ATOM 329 NE ARG A 25 10.935 13.575 -8.947 1.00 0.00 N ATOM 330 CZ ARG A 25 10.981 14.901 -8.995 1.00 0.00 C ATOM 331 NH1 ARG A 25 10.153 15.624 -8.253 1.00 0.00 N ATOM 332 NH2 ARG A 25 11.857 15.508 -9.786 1.00 0.00 N ATOM 0 H ARG A 25 10.480 12.791 -5.396 1.00 0.00 H new ATOM 0 HA ARG A 25 9.760 10.259 -5.770 1.00 0.00 H new ATOM 0 HB2 ARG A 25 12.023 11.908 -6.853 1.00 0.00 H new ATOM 0 HB3 ARG A 25 11.983 10.209 -7.282 1.00 0.00 H new ATOM 0 HG2 ARG A 25 10.736 11.028 -9.019 1.00 0.00 H new ATOM 0 HG3 ARG A 25 9.437 10.771 -7.871 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.991 12.954 -8.487 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.018 13.239 -7.097 1.00 0.00 H new ATOM 0 HE ARG A 25 11.586 13.049 -9.530 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.479 15.161 -7.643 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.191 16.643 -8.292 1.00 0.00 H new ATOM 0 HH21 ARG A 25 12.496 14.956 -10.358 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.891 16.527 -9.822 1.00 0.00 H new ATOM 346 N SER A 26 12.840 10.156 -4.545 1.00 0.00 N ATOM 347 CA SER A 26 13.783 9.307 -3.827 1.00 0.00 C ATOM 348 C SER A 26 13.153 8.748 -2.555 1.00 0.00 C ATOM 349 O SER A 26 13.280 7.561 -2.256 1.00 0.00 O ATOM 350 CB SER A 26 15.048 10.095 -3.479 1.00 0.00 C ATOM 351 OG SER A 26 14.825 10.953 -2.373 1.00 0.00 O ATOM 0 H SER A 26 13.200 11.081 -4.781 1.00 0.00 H new ATOM 0 HA SER A 26 14.049 8.473 -4.476 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.859 9.404 -3.250 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.363 10.682 -4.341 1.00 0.00 H new ATOM 0 HG SER A 26 15.648 11.444 -2.169 1.00 0.00 H new ATOM 357 N ALA A 27 12.471 9.613 -1.811 1.00 0.00 N ATOM 358 CA ALA A 27 11.818 9.206 -0.573 1.00 0.00 C ATOM 359 C ALA A 27 10.867 8.039 -0.811 1.00 0.00 C ATOM 360 O ALA A 27 10.742 7.144 0.027 1.00 0.00 O ATOM 361 CB ALA A 27 11.072 10.381 0.041 1.00 0.00 C ATOM 0 H ALA A 27 12.357 10.599 -2.044 1.00 0.00 H new ATOM 0 HA ALA A 27 12.589 8.875 0.123 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.589 10.063 0.965 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.775 11.185 0.257 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.316 10.738 -0.659 1.00 0.00 H new ATOM 367 N LEU A 28 10.196 8.053 -1.958 1.00 0.00 N ATOM 368 CA LEU A 28 9.255 6.995 -2.307 1.00 0.00 C ATOM 369 C LEU A 28 9.976 5.814 -2.948 1.00 0.00 C ATOM 370 O LEU A 28 9.488 4.685 -2.916 1.00 0.00 O ATOM 371 CB LEU A 28 8.184 7.532 -3.259 1.00 0.00 C ATOM 372 CG LEU A 28 7.350 6.480 -3.992 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.590 5.615 -3.000 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.390 7.147 -4.967 1.00 0.00 C ATOM 0 H LEU A 28 10.286 8.786 -2.662 1.00 0.00 H new ATOM 0 HA LEU A 28 8.777 6.650 -1.390 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.508 8.171 -2.691 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.670 8.164 -4.002 1.00 0.00 H new ATOM 0 HG LEU A 28 8.025 5.838 -4.558 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.002 4.873 -3.540 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.297 5.110 -2.342 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.925 6.242 -2.406 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.804 6.384 -5.480 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.721 7.812 -4.421 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.956 7.723 -5.699 1.00 0.00 H new ATOM 386 N ASN A 29 11.141 6.082 -3.528 1.00 0.00 N ATOM 387 CA ASN A 29 11.931 5.041 -4.175 1.00 0.00 C ATOM 388 C ASN A 29 12.676 4.202 -3.142 1.00 0.00 C ATOM 389 O ASN A 29 12.912 3.011 -3.347 1.00 0.00 O ATOM 390 CB ASN A 29 12.926 5.663 -5.157 1.00 0.00 C ATOM 391 CG ASN A 29 12.243 6.249 -6.378 1.00 0.00 C ATOM 392 OD1 ASN A 29 12.423 7.547 -6.590 1.00 0.00 O flip ATOM 393 ND2 ASN A 29 11.564 5.542 -7.123 1.00 0.00 N flip ATOM 0 H ASN A 29 11.559 7.012 -3.563 1.00 0.00 H new ATOM 0 HA ASN A 29 11.249 4.390 -4.722 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.492 6.445 -4.650 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.642 4.905 -5.473 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.453 4.548 -6.921 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.113 5.950 -7.942 1.00 0.00 H new ATOM 400 N VAL A 30 13.044 4.831 -2.030 1.00 0.00 N ATOM 401 CA VAL A 30 13.761 4.143 -0.964 1.00 0.00 C ATOM 402 C VAL A 30 12.839 3.192 -0.207 1.00 0.00 C ATOM 403 O VAL A 30 13.229 2.077 0.140 1.00 0.00 O ATOM 404 CB VAL A 30 14.380 5.142 0.032 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.306 6.042 0.623 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.131 4.403 1.130 1.00 0.00 C ATOM 0 H VAL A 30 12.857 5.816 -1.844 1.00 0.00 H new ATOM 0 HA VAL A 30 14.560 3.571 -1.437 1.00 0.00 H new ATOM 0 HB VAL A 30 15.091 5.770 -0.505 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.762 6.741 1.324 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.817 6.598 -0.177 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.568 5.433 1.146 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.562 5.124 1.825 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.442 3.750 1.666 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.928 3.805 0.687 1.00 0.00 H new ATOM 416 N HIS A 31 11.614 3.641 0.047 1.00 0.00 N ATOM 417 CA HIS A 31 10.636 2.830 0.762 1.00 0.00 C ATOM 418 C HIS A 31 10.162 1.664 -0.100 1.00 0.00 C ATOM 419 O HIS A 31 9.653 0.667 0.412 1.00 0.00 O ATOM 420 CB HIS A 31 9.441 3.687 1.183 1.00 0.00 C ATOM 421 CG HIS A 31 8.262 2.886 1.644 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.126 2.422 2.935 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.160 2.470 0.977 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.993 1.753 3.043 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.387 1.767 1.869 1.00 0.00 N ATOM 0 H HIS A 31 11.275 4.562 -0.232 1.00 0.00 H new ATOM 0 HA HIS A 31 11.117 2.428 1.653 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.750 4.358 1.985 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.139 4.312 0.343 1.00 0.00 H new ATOM 0 HD1 HIS A 31 8.796 2.572 3.689 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.931 2.656 -0.062 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.624 1.275 3.939 1.00 0.00 H new ATOM 433 N HIS A 32 10.332 1.797 -1.412 1.00 0.00 N ATOM 434 CA HIS A 32 9.921 0.755 -2.345 1.00 0.00 C ATOM 435 C HIS A 32 10.709 -0.530 -2.106 1.00 0.00 C ATOM 436 O HIS A 32 10.160 -1.630 -2.176 1.00 0.00 O ATOM 437 CB HIS A 32 10.117 1.225 -3.787 1.00 0.00 C ATOM 438 CG HIS A 32 8.909 1.894 -4.368 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.717 2.055 -5.724 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.826 2.442 -3.768 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.570 2.675 -5.933 1.00 0.00 C ATOM 442 NE2 HIS A 32 7.009 2.921 -4.763 1.00 0.00 N ATOM 0 H HIS A 32 10.751 2.616 -1.852 1.00 0.00 H new ATOM 0 HA HIS A 32 8.864 0.549 -2.178 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.958 1.917 -3.824 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.381 0.368 -4.407 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.360 1.744 -6.452 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.639 2.493 -2.705 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.160 2.937 -6.897 1.00 0.00 H new ATOM 450 N LYS A 33 11.999 -0.383 -1.825 1.00 0.00 N ATOM 451 CA LYS A 33 12.863 -1.531 -1.574 1.00 0.00 C ATOM 452 C LYS A 33 12.347 -2.355 -0.399 1.00 0.00 C ATOM 453 O LYS A 33 12.693 -3.528 -0.251 1.00 0.00 O ATOM 454 CB LYS A 33 14.294 -1.066 -1.295 1.00 0.00 C ATOM 455 CG LYS A 33 15.014 -0.540 -2.525 1.00 0.00 C ATOM 456 CD LYS A 33 14.595 0.884 -2.850 1.00 0.00 C ATOM 457 CE LYS A 33 15.676 1.619 -3.628 1.00 0.00 C ATOM 458 NZ LYS A 33 15.585 1.354 -5.090 1.00 0.00 N ATOM 0 H LYS A 33 12.470 0.520 -1.765 1.00 0.00 H new ATOM 0 HA LYS A 33 12.858 -2.159 -2.465 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.271 -0.284 -0.536 1.00 0.00 H new ATOM 0 HB3 LYS A 33 14.863 -1.898 -0.879 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.091 -0.575 -2.360 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.801 -1.186 -3.377 1.00 0.00 H new ATOM 0 HD2 LYS A 33 13.673 0.869 -3.431 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.381 1.421 -1.926 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.589 2.690 -3.447 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.657 1.313 -3.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 16.339 1.873 -5.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 15.694 0.335 -5.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 14.659 1.669 -5.443 1.00 0.00 H new ATOM 472 N LEU A 34 11.517 -1.735 0.432 1.00 0.00 N ATOM 473 CA LEU A 34 10.951 -2.412 1.594 1.00 0.00 C ATOM 474 C LEU A 34 9.831 -3.361 1.179 1.00 0.00 C ATOM 475 O LEU A 34 9.328 -4.138 1.992 1.00 0.00 O ATOM 476 CB LEU A 34 10.421 -1.388 2.598 1.00 0.00 C ATOM 477 CG LEU A 34 11.453 -0.418 3.176 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.766 0.685 3.966 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.451 -1.161 4.051 1.00 0.00 C ATOM 0 H LEU A 34 11.221 -0.765 0.323 1.00 0.00 H new ATOM 0 HA LEU A 34 11.742 -2.996 2.064 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.637 -0.806 2.114 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.955 -1.926 3.424 1.00 0.00 H new ATOM 0 HG LEU A 34 11.995 0.040 2.349 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.516 1.365 4.369 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.092 1.236 3.311 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.197 0.245 4.785 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.178 -0.455 4.454 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.924 -1.647 4.872 1.00 0.00 H new ATOM 0 HD23 LEU A 34 12.968 -1.914 3.455 1.00 0.00 H new ATOM 491 N HIS A 35 9.445 -3.293 -0.091 1.00 0.00 N ATOM 492 CA HIS A 35 8.386 -4.149 -0.615 1.00 0.00 C ATOM 493 C HIS A 35 8.953 -5.187 -1.579 1.00 0.00 C ATOM 494 O HIS A 35 8.497 -6.330 -1.616 1.00 0.00 O ATOM 495 CB HIS A 35 7.324 -3.306 -1.322 1.00 0.00 C ATOM 496 CG HIS A 35 6.376 -2.626 -0.382 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.316 -3.273 0.216 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.334 -1.348 0.062 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.662 -2.423 0.987 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.260 -1.247 0.912 1.00 0.00 N ATOM 0 H HIS A 35 9.849 -2.655 -0.776 1.00 0.00 H new ATOM 0 HA HIS A 35 7.926 -4.671 0.224 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.819 -2.552 -1.935 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.756 -3.944 -1.999 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.074 -4.255 0.084 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.018 -0.555 -0.203 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.787 -2.650 1.578 1.00 0.00 H new ATOM 508 N THR A 36 9.949 -4.781 -2.360 1.00 0.00 N ATOM 509 CA THR A 36 10.577 -5.674 -3.325 1.00 0.00 C ATOM 510 C THR A 36 10.895 -7.026 -2.696 1.00 0.00 C ATOM 511 O THR A 36 11.894 -7.175 -1.994 1.00 0.00 O ATOM 512 CB THR A 36 11.873 -5.067 -3.893 1.00 0.00 C ATOM 513 OG1 THR A 36 12.652 -4.497 -2.834 1.00 0.00 O ATOM 514 CG2 THR A 36 11.562 -4.000 -4.931 1.00 0.00 C ATOM 0 H THR A 36 10.338 -3.838 -2.343 1.00 0.00 H new ATOM 0 HA THR A 36 9.864 -5.813 -4.138 1.00 0.00 H new ATOM 0 HB THR A 36 12.441 -5.864 -4.374 1.00 0.00 H new ATOM 0 HG1 THR A 36 12.731 -5.143 -2.102 1.00 0.00 H new ATOM 0 HG21 THR A 36 12.493 -3.586 -5.318 1.00 0.00 H new ATOM 0 HG22 THR A 36 10.994 -4.443 -5.749 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.975 -3.205 -4.471 1.00 0.00 H new ATOM 522 N GLY A 37 10.039 -8.010 -2.955 1.00 0.00 N ATOM 523 CA GLY A 37 10.248 -9.338 -2.407 1.00 0.00 C ATOM 524 C GLY A 37 10.685 -10.337 -3.459 1.00 0.00 C ATOM 525 O GLY A 37 9.883 -11.144 -3.929 1.00 0.00 O ATOM 0 H GLY A 37 9.205 -7.911 -3.534 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.002 -9.289 -1.622 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.325 -9.685 -1.942 1.00 0.00 H new ATOM 529 N GLU A 38 11.960 -10.283 -3.831 1.00 0.00 N ATOM 530 CA GLU A 38 12.501 -11.189 -4.837 1.00 0.00 C ATOM 531 C GLU A 38 12.374 -12.641 -4.385 1.00 0.00 C ATOM 532 O GLU A 38 11.860 -13.489 -5.116 1.00 0.00 O ATOM 533 CB GLU A 38 13.968 -10.857 -5.119 1.00 0.00 C ATOM 534 CG GLU A 38 14.164 -9.538 -5.848 1.00 0.00 C ATOM 535 CD GLU A 38 15.499 -9.460 -6.563 1.00 0.00 C ATOM 536 OE1 GLU A 38 15.597 -9.978 -7.695 1.00 0.00 O ATOM 537 OE2 GLU A 38 16.445 -8.880 -5.990 1.00 0.00 O ATOM 0 H GLU A 38 12.637 -9.622 -3.451 1.00 0.00 H new ATOM 0 HA GLU A 38 11.925 -11.060 -5.753 1.00 0.00 H new ATOM 0 HB2 GLU A 38 14.513 -10.825 -4.175 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.406 -11.659 -5.713 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.360 -9.404 -6.572 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.090 -8.718 -5.134 1.00 0.00 H new ATOM 544 N LYS A 39 12.848 -12.922 -3.176 1.00 0.00 N ATOM 545 CA LYS A 39 12.789 -14.270 -2.624 1.00 0.00 C ATOM 546 C LYS A 39 11.444 -14.924 -2.928 1.00 0.00 C ATOM 547 O LYS A 39 10.381 -14.354 -2.685 1.00 0.00 O ATOM 548 CB LYS A 39 13.020 -14.235 -1.112 1.00 0.00 C ATOM 549 CG LYS A 39 12.748 -15.562 -0.424 1.00 0.00 C ATOM 550 CD LYS A 39 13.240 -15.555 1.014 1.00 0.00 C ATOM 551 CE LYS A 39 12.215 -14.932 1.950 1.00 0.00 C ATOM 552 NZ LYS A 39 12.845 -14.419 3.198 1.00 0.00 N ATOM 0 H LYS A 39 13.278 -12.233 -2.559 1.00 0.00 H new ATOM 0 HA LYS A 39 13.576 -14.862 -3.092 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.051 -13.939 -0.917 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.380 -13.470 -0.673 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.678 -15.770 -0.443 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.239 -16.365 -0.974 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.452 -16.576 1.332 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.176 -15.000 1.077 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.705 -14.116 1.439 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.457 -15.673 2.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.114 -14.002 3.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.311 -15.202 3.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.551 -13.694 2.958 1.00 0.00 H new ATOM 566 N PRO A 40 11.491 -16.149 -3.472 1.00 0.00 N ATOM 567 CA PRO A 40 10.285 -16.907 -3.819 1.00 0.00 C ATOM 568 C PRO A 40 9.521 -17.377 -2.586 1.00 0.00 C ATOM 569 O PRO A 40 10.020 -18.187 -1.806 1.00 0.00 O ATOM 570 CB PRO A 40 10.832 -18.106 -4.598 1.00 0.00 C ATOM 571 CG PRO A 40 12.228 -18.273 -4.105 1.00 0.00 C ATOM 572 CD PRO A 40 12.724 -16.889 -3.790 1.00 0.00 C ATOM 0 HA PRO A 40 9.573 -16.304 -4.382 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.238 -19.001 -4.415 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.811 -17.923 -5.672 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.256 -18.908 -3.220 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.854 -18.750 -4.859 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.419 -16.893 -2.950 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.250 -16.448 -4.637 1.00 0.00 H new ATOM 580 N SER A 41 8.307 -16.862 -2.417 1.00 0.00 N ATOM 581 CA SER A 41 7.474 -17.227 -1.276 1.00 0.00 C ATOM 582 C SER A 41 7.124 -18.711 -1.311 1.00 0.00 C ATOM 583 O SER A 41 7.303 -19.426 -0.326 1.00 0.00 O ATOM 584 CB SER A 41 6.194 -16.389 -1.264 1.00 0.00 C ATOM 585 OG SER A 41 5.362 -16.746 -0.174 1.00 0.00 O ATOM 0 H SER A 41 7.878 -16.191 -3.055 1.00 0.00 H new ATOM 0 HA SER A 41 8.039 -17.027 -0.366 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.449 -15.331 -1.200 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.654 -16.531 -2.200 1.00 0.00 H new ATOM 0 HG SER A 41 4.551 -16.196 -0.187 1.00 0.00 H new ATOM 591 N GLY A 42 6.624 -19.168 -2.456 1.00 0.00 N ATOM 592 CA GLY A 42 6.256 -20.565 -2.599 1.00 0.00 C ATOM 593 C GLY A 42 6.235 -21.013 -4.047 1.00 0.00 C ATOM 594 O GLY A 42 5.199 -20.989 -4.712 1.00 0.00 O ATOM 0 H GLY A 42 6.467 -18.596 -3.286 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.960 -21.182 -2.041 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.272 -20.726 -2.158 1.00 0.00 H new ATOM 598 N PRO A 43 7.402 -21.432 -4.558 1.00 0.00 N ATOM 599 CA PRO A 43 7.540 -21.894 -5.942 1.00 0.00 C ATOM 600 C PRO A 43 6.844 -23.230 -6.180 1.00 0.00 C ATOM 601 O PRO A 43 6.106 -23.392 -7.151 1.00 0.00 O ATOM 602 CB PRO A 43 9.053 -22.040 -6.119 1.00 0.00 C ATOM 603 CG PRO A 43 9.574 -22.270 -4.742 1.00 0.00 C ATOM 604 CD PRO A 43 8.677 -21.487 -3.824 1.00 0.00 C ATOM 0 HA PRO A 43 7.079 -21.204 -6.649 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.296 -22.873 -6.779 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.488 -21.145 -6.563 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.559 -23.331 -4.491 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.608 -21.937 -4.655 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.563 -21.978 -2.858 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.072 -20.490 -3.630 1.00 0.00 H new ATOM 612 N SER A 44 7.084 -24.184 -5.285 1.00 0.00 N ATOM 613 CA SER A 44 6.483 -25.507 -5.400 1.00 0.00 C ATOM 614 C SER A 44 5.858 -25.936 -4.075 1.00 0.00 C ATOM 615 O SER A 44 6.441 -26.721 -3.327 1.00 0.00 O ATOM 616 CB SER A 44 7.532 -26.531 -5.837 1.00 0.00 C ATOM 617 OG SER A 44 7.865 -26.367 -7.205 1.00 0.00 O ATOM 0 H SER A 44 7.690 -24.065 -4.473 1.00 0.00 H new ATOM 0 HA SER A 44 5.698 -25.458 -6.154 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.428 -26.422 -5.226 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.153 -27.539 -5.670 1.00 0.00 H new ATOM 0 HG SER A 44 8.538 -27.032 -7.460 1.00 0.00 H new ATOM 623 N SER A 45 4.669 -25.415 -3.793 1.00 0.00 N ATOM 624 CA SER A 45 3.965 -25.740 -2.558 1.00 0.00 C ATOM 625 C SER A 45 2.493 -25.353 -2.653 1.00 0.00 C ATOM 626 O SER A 45 2.159 -24.206 -2.946 1.00 0.00 O ATOM 627 CB SER A 45 4.617 -25.026 -1.372 1.00 0.00 C ATOM 628 OG SER A 45 5.920 -25.527 -1.128 1.00 0.00 O ATOM 0 H SER A 45 4.172 -24.766 -4.403 1.00 0.00 H new ATOM 0 HA SER A 45 4.029 -26.817 -2.405 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.667 -23.955 -1.571 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.001 -25.156 -0.482 1.00 0.00 H new ATOM 0 HG SER A 45 6.092 -26.291 -1.717 1.00 0.00 H new ATOM 634 N GLY A 46 1.615 -26.320 -2.402 1.00 0.00 N ATOM 635 CA GLY A 46 0.189 -26.061 -2.464 1.00 0.00 C ATOM 636 C GLY A 46 -0.542 -27.053 -3.348 1.00 0.00 C ATOM 637 O GLY A 46 -1.399 -26.642 -4.128 1.00 0.00 O ATOM 0 H GLY A 46 1.866 -27.278 -2.157 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -0.228 -26.099 -1.458 1.00 0.00 H new ATOM 0 HA3 GLY A 46 0.022 -25.052 -2.840 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 200 4.989 0.771 0.758 1.00 0.00 ZN