USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 312 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0719 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -57:sc= 0.0836 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0689 K(o=-0.069,f=-2!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.234 X(o=-0.23,f=-0.2) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 32 GLN : amide:sc= -0.341 K(o=-0.34,f=-2.6!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -79:sc= 1.23 USER MOD Single : A 36 THR OG1 : rot 180:sc= 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 40:sc= 0.816 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0337 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.202 -25.634 -9.936 1.00 0.00 N ATOM 2 CA GLY A 1 -9.765 -25.505 -8.558 1.00 0.00 C ATOM 3 C GLY A 1 -10.119 -24.158 -7.960 1.00 0.00 C ATOM 4 O GLY A 1 -9.888 -23.118 -8.577 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.936 -26.572 -10.298 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.235 -25.524 -9.984 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.748 -24.898 -10.514 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.220 -26.295 -7.961 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.686 -25.649 -8.508 1.00 0.00 H new ATOM 8 N SER A 2 -10.685 -24.176 -6.757 1.00 0.00 N ATOM 9 CA SER A 2 -11.077 -22.946 -6.079 1.00 0.00 C ATOM 10 C SER A 2 -10.828 -23.051 -4.577 1.00 0.00 C ATOM 11 O SER A 2 -10.856 -24.141 -4.007 1.00 0.00 O ATOM 12 CB SER A 2 -12.553 -22.642 -6.342 1.00 0.00 C ATOM 13 OG SER A 2 -12.790 -22.422 -7.722 1.00 0.00 O ATOM 0 H SER A 2 -10.882 -25.028 -6.232 1.00 0.00 H new ATOM 0 HA SER A 2 -10.469 -22.132 -6.475 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.167 -23.472 -5.992 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.853 -21.762 -5.773 1.00 0.00 H new ATOM 0 HG SER A 2 -13.741 -22.231 -7.864 1.00 0.00 H new ATOM 19 N SER A 3 -10.584 -21.908 -3.943 1.00 0.00 N ATOM 20 CA SER A 3 -10.325 -21.870 -2.509 1.00 0.00 C ATOM 21 C SER A 3 -11.418 -21.094 -1.780 1.00 0.00 C ATOM 22 O SER A 3 -11.498 -19.871 -1.880 1.00 0.00 O ATOM 23 CB SER A 3 -8.962 -21.235 -2.231 1.00 0.00 C ATOM 24 OG SER A 3 -8.459 -21.637 -0.969 1.00 0.00 O ATOM 0 H SER A 3 -10.560 -20.997 -4.400 1.00 0.00 H new ATOM 0 HA SER A 3 -10.322 -22.895 -2.139 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.259 -21.520 -3.014 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.050 -20.149 -2.261 1.00 0.00 H new ATOM 0 HG SER A 3 -7.586 -21.219 -0.816 1.00 0.00 H new ATOM 30 N GLY A 4 -12.260 -21.816 -1.047 1.00 0.00 N ATOM 31 CA GLY A 4 -13.337 -21.180 -0.312 1.00 0.00 C ATOM 32 C GLY A 4 -14.395 -20.593 -1.226 1.00 0.00 C ATOM 33 O GLY A 4 -14.075 -19.905 -2.194 1.00 0.00 O ATOM 0 H GLY A 4 -12.215 -22.830 -0.949 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.800 -21.910 0.353 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.926 -20.391 0.318 1.00 0.00 H new ATOM 37 N SER A 5 -15.659 -20.868 -0.918 1.00 0.00 N ATOM 38 CA SER A 5 -16.767 -20.367 -1.722 1.00 0.00 C ATOM 39 C SER A 5 -17.670 -19.457 -0.896 1.00 0.00 C ATOM 40 O SER A 5 -18.104 -18.404 -1.364 1.00 0.00 O ATOM 41 CB SER A 5 -17.581 -21.532 -2.290 1.00 0.00 C ATOM 42 OG SER A 5 -18.332 -22.173 -1.273 1.00 0.00 O ATOM 0 H SER A 5 -15.941 -21.435 -0.118 1.00 0.00 H new ATOM 0 HA SER A 5 -16.352 -19.787 -2.546 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.253 -21.166 -3.067 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.912 -22.252 -2.761 1.00 0.00 H new ATOM 0 HG SER A 5 -18.845 -22.912 -1.662 1.00 0.00 H new ATOM 48 N SER A 6 -17.949 -19.870 0.336 1.00 0.00 N ATOM 49 CA SER A 6 -18.804 -19.095 1.228 1.00 0.00 C ATOM 50 C SER A 6 -18.355 -17.638 1.278 1.00 0.00 C ATOM 51 O SER A 6 -17.380 -17.299 1.949 1.00 0.00 O ATOM 52 CB SER A 6 -18.786 -19.695 2.635 1.00 0.00 C ATOM 53 OG SER A 6 -19.721 -20.754 2.749 1.00 0.00 O ATOM 0 H SER A 6 -17.595 -20.737 0.740 1.00 0.00 H new ATOM 0 HA SER A 6 -19.822 -19.131 0.839 1.00 0.00 H new ATOM 0 HB2 SER A 6 -17.786 -20.062 2.864 1.00 0.00 H new ATOM 0 HB3 SER A 6 -19.017 -18.921 3.367 1.00 0.00 H new ATOM 0 HG SER A 6 -19.689 -21.122 3.657 1.00 0.00 H new ATOM 59 N GLY A 7 -19.075 -16.778 0.564 1.00 0.00 N ATOM 60 CA GLY A 7 -18.736 -15.367 0.540 1.00 0.00 C ATOM 61 C GLY A 7 -19.937 -14.487 0.255 1.00 0.00 C ATOM 62 O GLY A 7 -20.560 -14.595 -0.802 1.00 0.00 O ATOM 0 H GLY A 7 -19.887 -17.033 0.002 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -18.302 -15.084 1.499 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.973 -15.193 -0.219 1.00 0.00 H new ATOM 66 N THR A 8 -20.267 -13.614 1.202 1.00 0.00 N ATOM 67 CA THR A 8 -21.403 -12.714 1.050 1.00 0.00 C ATOM 68 C THR A 8 -20.954 -11.336 0.577 1.00 0.00 C ATOM 69 O THR A 8 -21.710 -10.616 -0.073 1.00 0.00 O ATOM 70 CB THR A 8 -22.181 -12.563 2.371 1.00 0.00 C ATOM 71 OG1 THR A 8 -23.260 -11.637 2.200 1.00 0.00 O ATOM 72 CG2 THR A 8 -21.266 -12.083 3.486 1.00 0.00 C ATOM 0 H THR A 8 -19.763 -13.511 2.083 1.00 0.00 H new ATOM 0 HA THR A 8 -22.058 -13.157 0.300 1.00 0.00 H new ATOM 0 HB THR A 8 -22.580 -13.539 2.646 1.00 0.00 H new ATOM 0 HG1 THR A 8 -23.751 -11.547 3.043 1.00 0.00 H new ATOM 0 HG21 THR A 8 -21.838 -11.984 4.409 1.00 0.00 H new ATOM 0 HG22 THR A 8 -20.462 -12.804 3.633 1.00 0.00 H new ATOM 0 HG23 THR A 8 -20.841 -11.116 3.217 1.00 0.00 H new ATOM 80 N GLY A 9 -19.718 -10.976 0.909 1.00 0.00 N ATOM 81 CA GLY A 9 -19.189 -9.685 0.509 1.00 0.00 C ATOM 82 C GLY A 9 -17.750 -9.767 0.040 1.00 0.00 C ATOM 83 O GLY A 9 -16.906 -10.361 0.710 1.00 0.00 O ATOM 0 H GLY A 9 -19.074 -11.555 1.448 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -19.806 -9.275 -0.291 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -19.255 -8.993 1.349 1.00 0.00 H new ATOM 87 N GLU A 10 -17.471 -9.172 -1.115 1.00 0.00 N ATOM 88 CA GLU A 10 -16.124 -9.184 -1.674 1.00 0.00 C ATOM 89 C GLU A 10 -15.488 -7.799 -1.588 1.00 0.00 C ATOM 90 O GLU A 10 -15.710 -6.947 -2.448 1.00 0.00 O ATOM 91 CB GLU A 10 -16.156 -9.654 -3.129 1.00 0.00 C ATOM 92 CG GLU A 10 -17.230 -8.976 -3.964 1.00 0.00 C ATOM 93 CD GLU A 10 -18.619 -9.510 -3.672 1.00 0.00 C ATOM 94 OE1 GLU A 10 -18.908 -10.658 -4.070 1.00 0.00 O ATOM 95 OE2 GLU A 10 -19.416 -8.780 -3.047 1.00 0.00 O ATOM 0 H GLU A 10 -18.159 -8.676 -1.682 1.00 0.00 H new ATOM 0 HA GLU A 10 -15.521 -9.879 -1.089 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -15.183 -9.468 -3.584 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -16.317 -10.732 -3.150 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -17.210 -7.903 -3.774 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -17.006 -9.116 -5.021 1.00 0.00 H new ATOM 102 N LYS A 11 -14.695 -7.583 -0.544 1.00 0.00 N ATOM 103 CA LYS A 11 -14.024 -6.303 -0.345 1.00 0.00 C ATOM 104 C LYS A 11 -13.606 -5.694 -1.679 1.00 0.00 C ATOM 105 O LYS A 11 -12.573 -6.041 -2.251 1.00 0.00 O ATOM 106 CB LYS A 11 -12.798 -6.481 0.553 1.00 0.00 C ATOM 107 CG LYS A 11 -13.143 -6.771 2.004 1.00 0.00 C ATOM 108 CD LYS A 11 -13.434 -8.246 2.224 1.00 0.00 C ATOM 109 CE LYS A 11 -13.156 -8.661 3.661 1.00 0.00 C ATOM 110 NZ LYS A 11 -13.920 -9.880 4.044 1.00 0.00 N ATOM 0 H LYS A 11 -14.501 -8.277 0.177 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.726 -5.625 0.139 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.188 -7.296 0.163 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.190 -5.578 0.507 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.316 -6.463 2.644 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.011 -6.180 2.298 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.476 -8.453 1.980 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.823 -8.843 1.547 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.089 -8.847 3.785 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.417 -7.843 4.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.703 -10.130 5.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.939 -9.695 3.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.652 -10.668 3.420 1.00 0.00 H new ATOM 124 N PRO A 12 -14.426 -4.762 -2.188 1.00 0.00 N ATOM 125 CA PRO A 12 -14.161 -4.083 -3.460 1.00 0.00 C ATOM 126 C PRO A 12 -12.973 -3.131 -3.372 1.00 0.00 C ATOM 127 O PRO A 12 -12.622 -2.470 -4.349 1.00 0.00 O ATOM 128 CB PRO A 12 -15.452 -3.305 -3.723 1.00 0.00 C ATOM 129 CG PRO A 12 -16.046 -3.090 -2.373 1.00 0.00 C ATOM 130 CD PRO A 12 -15.675 -4.299 -1.560 1.00 0.00 C ATOM 0 HA PRO A 12 -13.903 -4.787 -4.252 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.249 -2.357 -4.222 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.128 -3.866 -4.368 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.659 -2.179 -1.917 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -17.129 -2.979 -2.436 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.527 -4.047 -0.510 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.451 -5.063 -1.599 1.00 0.00 H new ATOM 138 N TYR A 13 -12.359 -3.066 -2.196 1.00 0.00 N ATOM 139 CA TYR A 13 -11.211 -2.193 -1.980 1.00 0.00 C ATOM 140 C TYR A 13 -10.012 -2.985 -1.468 1.00 0.00 C ATOM 141 O TYR A 13 -9.995 -3.434 -0.322 1.00 0.00 O ATOM 142 CB TYR A 13 -11.566 -1.085 -0.987 1.00 0.00 C ATOM 143 CG TYR A 13 -12.913 -0.449 -1.246 1.00 0.00 C ATOM 144 CD1 TYR A 13 -13.114 0.377 -2.346 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.985 -0.673 -0.391 1.00 0.00 C ATOM 146 CE1 TYR A 13 -14.343 0.961 -2.586 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.218 -0.094 -0.624 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.392 0.722 -1.723 1.00 0.00 C ATOM 149 OH TYR A 13 -16.617 1.301 -1.958 1.00 0.00 O ATOM 0 H TYR A 13 -12.637 -3.607 -1.377 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.944 -1.743 -2.936 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.556 -1.496 0.022 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.796 -0.314 -1.025 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -12.295 0.565 -3.025 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.852 -1.311 0.471 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.481 1.601 -3.445 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -16.041 -0.279 0.050 1.00 0.00 H new ATOM 0 HH TYR A 13 -17.247 1.030 -1.258 1.00 0.00 H new ATOM 159 N GLU A 14 -9.011 -3.152 -2.326 1.00 0.00 N ATOM 160 CA GLU A 14 -7.807 -3.890 -1.961 1.00 0.00 C ATOM 161 C GLU A 14 -6.554 -3.128 -2.381 1.00 0.00 C ATOM 162 O GLU A 14 -6.454 -2.648 -3.511 1.00 0.00 O ATOM 163 CB GLU A 14 -7.816 -5.276 -2.609 1.00 0.00 C ATOM 164 CG GLU A 14 -6.975 -6.300 -1.866 1.00 0.00 C ATOM 165 CD GLU A 14 -6.773 -7.576 -2.660 1.00 0.00 C ATOM 166 OE1 GLU A 14 -6.479 -7.480 -3.870 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.910 -8.669 -2.072 1.00 0.00 O ATOM 0 H GLU A 14 -9.010 -2.787 -3.278 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.796 -4.004 -0.877 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.844 -5.635 -2.666 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.451 -5.192 -3.632 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.004 -5.865 -1.631 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.455 -6.539 -0.917 1.00 0.00 H new ATOM 174 N CYS A 15 -5.598 -3.021 -1.464 1.00 0.00 N ATOM 175 CA CYS A 15 -4.351 -2.318 -1.737 1.00 0.00 C ATOM 176 C CYS A 15 -3.470 -3.122 -2.689 1.00 0.00 C ATOM 177 O CYS A 15 -3.695 -4.313 -2.904 1.00 0.00 O ATOM 178 CB CYS A 15 -3.597 -2.048 -0.432 1.00 0.00 C ATOM 179 SG CYS A 15 -2.548 -0.560 -0.474 1.00 0.00 S ATOM 0 H CYS A 15 -5.664 -3.413 -0.525 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.595 -1.368 -2.211 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.319 -1.948 0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.975 -2.912 -0.199 1.00 0.00 H new ATOM 184 N LYS A 16 -2.466 -2.462 -3.256 1.00 0.00 N ATOM 185 CA LYS A 16 -1.549 -3.114 -4.184 1.00 0.00 C ATOM 186 C LYS A 16 -0.175 -3.304 -3.548 1.00 0.00 C ATOM 187 O LYS A 16 0.452 -4.352 -3.703 1.00 0.00 O ATOM 188 CB LYS A 16 -1.419 -2.290 -5.467 1.00 0.00 C ATOM 189 CG LYS A 16 -2.721 -2.154 -6.236 1.00 0.00 C ATOM 190 CD LYS A 16 -2.473 -1.840 -7.702 1.00 0.00 C ATOM 191 CE LYS A 16 -3.767 -1.847 -8.501 1.00 0.00 C ATOM 192 NZ LYS A 16 -4.436 -0.517 -8.483 1.00 0.00 N ATOM 0 H LYS A 16 -2.266 -1.476 -3.089 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.955 -4.095 -4.429 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.050 -1.296 -5.215 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.672 -2.753 -6.112 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.292 -3.079 -6.153 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.326 -1.364 -5.791 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.995 -0.864 -7.790 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.782 -2.572 -8.120 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.556 -2.134 -9.531 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.442 -2.599 -8.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.314 -0.563 -9.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.660 -0.254 -7.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.802 0.196 -8.896 1.00 0.00 H new ATOM 206 N VAL A 17 0.286 -2.285 -2.830 1.00 0.00 N ATOM 207 CA VAL A 17 1.584 -2.341 -2.168 1.00 0.00 C ATOM 208 C VAL A 17 1.580 -3.363 -1.037 1.00 0.00 C ATOM 209 O VAL A 17 2.395 -4.286 -1.017 1.00 0.00 O ATOM 210 CB VAL A 17 1.985 -0.966 -1.602 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.301 -1.064 -0.845 1.00 0.00 C ATOM 212 CG2 VAL A 17 2.079 0.063 -2.719 1.00 0.00 C ATOM 0 H VAL A 17 -0.220 -1.410 -2.692 1.00 0.00 H new ATOM 0 HA VAL A 17 2.312 -2.641 -2.922 1.00 0.00 H new ATOM 0 HB VAL A 17 1.214 -0.641 -0.903 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.569 -0.083 -0.452 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.195 -1.769 -0.020 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.084 -1.411 -1.520 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.363 1.029 -2.301 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.829 -0.254 -3.443 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.112 0.152 -3.214 1.00 0.00 H new ATOM 222 N CYS A 18 0.658 -3.192 -0.096 1.00 0.00 N ATOM 223 CA CYS A 18 0.547 -4.099 1.040 1.00 0.00 C ATOM 224 C CYS A 18 -0.370 -5.274 0.711 1.00 0.00 C ATOM 225 O CYS A 18 -0.213 -6.368 1.253 1.00 0.00 O ATOM 226 CB CYS A 18 0.016 -3.352 2.266 1.00 0.00 C ATOM 227 SG CYS A 18 -1.731 -2.853 2.134 1.00 0.00 S ATOM 0 H CYS A 18 -0.024 -2.433 -0.098 1.00 0.00 H new ATOM 0 HA CYS A 18 1.541 -4.487 1.261 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.136 -3.986 3.145 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.625 -2.463 2.429 1.00 0.00 H new ATOM 232 N SER A 19 -1.327 -5.038 -0.181 1.00 0.00 N ATOM 233 CA SER A 19 -2.271 -6.075 -0.581 1.00 0.00 C ATOM 234 C SER A 19 -3.263 -6.368 0.541 1.00 0.00 C ATOM 235 O SER A 19 -3.544 -7.526 0.851 1.00 0.00 O ATOM 236 CB SER A 19 -1.525 -7.355 -0.964 1.00 0.00 C ATOM 237 OG SER A 19 -2.363 -8.237 -1.690 1.00 0.00 O ATOM 0 H SER A 19 -1.469 -4.138 -0.640 1.00 0.00 H new ATOM 0 HA SER A 19 -2.824 -5.713 -1.447 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.650 -7.104 -1.564 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.163 -7.851 -0.064 1.00 0.00 H new ATOM 0 HG SER A 19 -3.158 -8.447 -1.156 1.00 0.00 H new ATOM 243 N LYS A 20 -3.791 -5.310 1.146 1.00 0.00 N ATOM 244 CA LYS A 20 -4.753 -5.451 2.233 1.00 0.00 C ATOM 245 C LYS A 20 -6.164 -5.120 1.757 1.00 0.00 C ATOM 246 O LYS A 20 -6.356 -4.237 0.921 1.00 0.00 O ATOM 247 CB LYS A 20 -4.371 -4.539 3.401 1.00 0.00 C ATOM 248 CG LYS A 20 -4.875 -5.030 4.747 1.00 0.00 C ATOM 249 CD LYS A 20 -6.296 -4.562 5.014 1.00 0.00 C ATOM 250 CE LYS A 20 -6.576 -4.455 6.505 1.00 0.00 C ATOM 251 NZ LYS A 20 -6.794 -5.790 7.126 1.00 0.00 N ATOM 0 H LYS A 20 -3.569 -4.345 0.902 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.735 -6.488 2.568 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.285 -4.448 3.440 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.768 -3.541 3.216 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.838 -6.119 4.775 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.217 -4.668 5.537 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.456 -3.592 4.542 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.001 -5.258 4.559 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.740 -3.958 6.997 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.456 -3.832 6.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.982 -5.674 8.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.608 -6.254 6.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.945 -6.376 6.996 1.00 0.00 H new ATOM 265 N ALA A 21 -7.148 -5.833 2.295 1.00 0.00 N ATOM 266 CA ALA A 21 -8.541 -5.612 1.928 1.00 0.00 C ATOM 267 C ALA A 21 -9.262 -4.780 2.984 1.00 0.00 C ATOM 268 O ALA A 21 -9.140 -5.038 4.181 1.00 0.00 O ATOM 269 CB ALA A 21 -9.251 -6.942 1.726 1.00 0.00 C ATOM 0 H ALA A 21 -7.006 -6.569 2.987 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.560 -5.057 0.990 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.291 -6.762 1.452 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.758 -7.500 0.930 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.214 -7.518 2.650 1.00 0.00 H new ATOM 275 N PHE A 22 -10.012 -3.781 2.532 1.00 0.00 N ATOM 276 CA PHE A 22 -10.752 -2.910 3.438 1.00 0.00 C ATOM 277 C PHE A 22 -12.247 -2.953 3.135 1.00 0.00 C ATOM 278 O PHE A 22 -12.656 -3.031 1.976 1.00 0.00 O ATOM 279 CB PHE A 22 -10.239 -1.473 3.330 1.00 0.00 C ATOM 280 CG PHE A 22 -8.742 -1.364 3.395 1.00 0.00 C ATOM 281 CD1 PHE A 22 -7.960 -1.730 2.311 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.118 -0.895 4.539 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.583 -1.631 2.367 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.741 -0.793 4.601 1.00 0.00 C ATOM 285 CZ PHE A 22 -5.972 -1.163 3.514 1.00 0.00 C ATOM 0 H PHE A 22 -10.124 -3.554 1.544 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.596 -3.269 4.455 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.586 -1.041 2.391 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.674 -0.879 4.134 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.432 -2.097 1.412 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.714 -0.606 5.392 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.985 -1.919 1.515 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.266 -0.424 5.498 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.896 -1.086 3.561 1.00 0.00 H new ATOM 295 N THR A 23 -13.060 -2.902 4.186 1.00 0.00 N ATOM 296 CA THR A 23 -14.509 -2.937 4.033 1.00 0.00 C ATOM 297 C THR A 23 -15.034 -1.620 3.474 1.00 0.00 C ATOM 298 O THR A 23 -16.035 -1.595 2.757 1.00 0.00 O ATOM 299 CB THR A 23 -15.208 -3.227 5.375 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.628 -3.231 5.196 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.826 -2.189 6.420 1.00 0.00 C ATOM 0 H THR A 23 -12.739 -2.836 5.152 1.00 0.00 H new ATOM 0 HA THR A 23 -14.734 -3.741 3.333 1.00 0.00 H new ATOM 0 HB THR A 23 -14.883 -4.207 5.724 1.00 0.00 H new ATOM 0 HG1 THR A 23 -17.065 -3.418 6.053 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.332 -2.415 7.359 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.747 -2.209 6.575 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.125 -1.199 6.076 1.00 0.00 H new ATOM 309 N GLN A 24 -14.354 -0.527 3.806 1.00 0.00 N ATOM 310 CA GLN A 24 -14.753 0.793 3.335 1.00 0.00 C ATOM 311 C GLN A 24 -13.666 1.413 2.463 1.00 0.00 C ATOM 312 O GLN A 24 -12.480 1.136 2.640 1.00 0.00 O ATOM 313 CB GLN A 24 -15.056 1.710 4.522 1.00 0.00 C ATOM 314 CG GLN A 24 -16.213 1.229 5.382 1.00 0.00 C ATOM 315 CD GLN A 24 -17.561 1.677 4.851 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.641 2.544 3.981 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.629 1.085 5.373 1.00 0.00 N ATOM 0 H GLN A 24 -13.524 -0.530 4.399 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.654 0.679 2.732 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.164 1.794 5.142 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.282 2.709 4.150 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -16.192 0.141 5.437 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.085 1.602 6.398 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.516 0.371 6.093 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -19.563 1.344 5.054 1.00 0.00 H new ATOM 326 N LYS A 25 -14.079 2.253 1.520 1.00 0.00 N ATOM 327 CA LYS A 25 -13.141 2.914 0.620 1.00 0.00 C ATOM 328 C LYS A 25 -12.301 3.943 1.369 1.00 0.00 C ATOM 329 O LYS A 25 -11.128 4.146 1.057 1.00 0.00 O ATOM 330 CB LYS A 25 -13.894 3.591 -0.527 1.00 0.00 C ATOM 331 CG LYS A 25 -14.891 4.640 -0.064 1.00 0.00 C ATOM 332 CD LYS A 25 -15.120 5.700 -1.129 1.00 0.00 C ATOM 333 CE LYS A 25 -16.378 6.508 -0.849 1.00 0.00 C ATOM 334 NZ LYS A 25 -16.856 7.228 -2.062 1.00 0.00 N ATOM 0 H LYS A 25 -15.057 2.492 1.359 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.474 2.156 0.210 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -13.173 4.058 -1.198 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.421 2.831 -1.104 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.838 4.160 0.182 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.526 5.112 0.848 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.259 6.367 -1.171 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -15.202 5.224 -2.106 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -17.163 5.844 -0.488 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -16.178 7.227 -0.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -17.715 7.767 -1.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -16.117 7.880 -2.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -17.071 6.540 -2.812 1.00 0.00 H new ATOM 348 N ALA A 26 -12.909 4.589 2.358 1.00 0.00 N ATOM 349 CA ALA A 26 -12.216 5.595 3.154 1.00 0.00 C ATOM 350 C ALA A 26 -10.967 5.013 3.807 1.00 0.00 C ATOM 351 O ALA A 26 -9.901 5.630 3.793 1.00 0.00 O ATOM 352 CB ALA A 26 -13.149 6.167 4.211 1.00 0.00 C ATOM 0 H ALA A 26 -13.880 4.434 2.628 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.905 6.399 2.487 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.618 6.917 4.798 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.009 6.628 3.726 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.489 5.366 4.868 1.00 0.00 H new ATOM 358 N HIS A 27 -11.105 3.821 4.380 1.00 0.00 N ATOM 359 CA HIS A 27 -9.987 3.156 5.040 1.00 0.00 C ATOM 360 C HIS A 27 -8.807 3.003 4.085 1.00 0.00 C ATOM 361 O HIS A 27 -7.672 3.339 4.426 1.00 0.00 O ATOM 362 CB HIS A 27 -10.418 1.785 5.561 1.00 0.00 C ATOM 363 CG HIS A 27 -9.651 1.333 6.765 1.00 0.00 C ATOM 364 ND1 HIS A 27 -10.099 0.346 7.618 1.00 0.00 N ATOM 365 CD2 HIS A 27 -8.457 1.739 7.258 1.00 0.00 C ATOM 366 CE1 HIS A 27 -9.215 0.166 8.583 1.00 0.00 C ATOM 367 NE2 HIS A 27 -8.209 0.998 8.387 1.00 0.00 N ATOM 0 H HIS A 27 -11.979 3.296 4.400 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.673 3.774 5.882 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.479 1.816 5.807 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -10.297 1.049 4.766 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.818 2.504 6.841 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.301 -0.542 9.394 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.382 1.077 8.978 1.00 0.00 H new ATOM 375 N LEU A 28 -9.081 2.492 2.890 1.00 0.00 N ATOM 376 CA LEU A 28 -8.042 2.293 1.886 1.00 0.00 C ATOM 377 C LEU A 28 -7.471 3.629 1.421 1.00 0.00 C ATOM 378 O LEU A 28 -6.261 3.846 1.462 1.00 0.00 O ATOM 379 CB LEU A 28 -8.601 1.520 0.690 1.00 0.00 C ATOM 380 CG LEU A 28 -7.697 1.440 -0.540 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.742 0.262 -0.424 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.530 1.332 -1.808 1.00 0.00 C ATOM 0 H LEU A 28 -10.014 2.208 2.593 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.238 1.714 2.341 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.830 0.505 1.014 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.544 1.980 0.394 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.107 2.355 -0.595 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.106 0.221 -1.308 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.121 0.383 0.464 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.313 -0.663 -0.344 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.870 1.276 -2.673 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.146 0.434 -1.763 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.172 2.208 -1.897 1.00 0.00 H new ATOM 394 N ALA A 29 -8.352 4.522 0.981 1.00 0.00 N ATOM 395 CA ALA A 29 -7.937 5.838 0.512 1.00 0.00 C ATOM 396 C ALA A 29 -7.060 6.537 1.546 1.00 0.00 C ATOM 397 O ALA A 29 -6.052 7.154 1.202 1.00 0.00 O ATOM 398 CB ALA A 29 -9.154 6.690 0.186 1.00 0.00 C ATOM 0 H ALA A 29 -9.358 4.358 0.940 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.348 5.705 -0.395 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.829 7.670 -0.163 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.741 6.203 -0.593 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.766 6.808 1.080 1.00 0.00 H new ATOM 404 N GLN A 30 -7.452 6.438 2.812 1.00 0.00 N ATOM 405 CA GLN A 30 -6.702 7.063 3.895 1.00 0.00 C ATOM 406 C GLN A 30 -5.440 6.267 4.212 1.00 0.00 C ATOM 407 O GLN A 30 -4.384 6.840 4.484 1.00 0.00 O ATOM 408 CB GLN A 30 -7.574 7.180 5.146 1.00 0.00 C ATOM 409 CG GLN A 30 -8.390 8.461 5.201 1.00 0.00 C ATOM 410 CD GLN A 30 -8.807 8.827 6.612 1.00 0.00 C ATOM 411 OE1 GLN A 30 -8.989 7.957 7.464 1.00 0.00 O ATOM 412 NE2 GLN A 30 -8.960 10.122 6.866 1.00 0.00 N ATOM 0 H GLN A 30 -8.284 5.931 3.113 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.408 8.062 3.572 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.250 6.326 5.189 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.937 7.127 6.029 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.807 9.277 4.775 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -9.279 8.348 4.581 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.798 10.809 6.129 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.239 10.429 7.798 1.00 0.00 H new ATOM 421 N HIS A 31 -5.556 4.943 4.177 1.00 0.00 N ATOM 422 CA HIS A 31 -4.424 4.069 4.461 1.00 0.00 C ATOM 423 C HIS A 31 -3.288 4.312 3.472 1.00 0.00 C ATOM 424 O HIS A 31 -2.149 4.556 3.869 1.00 0.00 O ATOM 425 CB HIS A 31 -4.858 2.604 4.406 1.00 0.00 C ATOM 426 CG HIS A 31 -3.744 1.661 4.069 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.794 1.260 4.985 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.432 1.038 2.908 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.945 0.433 4.402 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.310 0.281 3.141 1.00 0.00 N ATOM 0 H HIS A 31 -6.422 4.452 3.955 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.064 4.297 5.464 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.282 2.323 5.370 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.651 2.496 3.666 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.753 1.556 5.960 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.966 1.121 1.973 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.097 -0.039 4.875 1.00 0.00 H new ATOM 438 N GLN A 32 -3.606 4.244 2.183 1.00 0.00 N ATOM 439 CA GLN A 32 -2.611 4.455 1.139 1.00 0.00 C ATOM 440 C GLN A 32 -1.593 5.509 1.562 1.00 0.00 C ATOM 441 O GLN A 32 -0.386 5.318 1.411 1.00 0.00 O ATOM 442 CB GLN A 32 -3.291 4.881 -0.164 1.00 0.00 C ATOM 443 CG GLN A 32 -4.018 3.747 -0.869 1.00 0.00 C ATOM 444 CD GLN A 32 -4.791 4.217 -2.086 1.00 0.00 C ATOM 445 OE1 GLN A 32 -5.706 5.033 -1.977 1.00 0.00 O ATOM 446 NE2 GLN A 32 -4.426 3.702 -3.255 1.00 0.00 N ATOM 0 H GLN A 32 -4.545 4.044 1.837 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.086 3.513 0.977 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.002 5.679 0.051 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.541 5.295 -0.838 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.295 2.990 -1.173 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.704 3.270 -0.169 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.662 3.028 -3.299 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.910 3.980 -4.108 1.00 0.00 H new ATOM 455 N LYS A 33 -2.087 6.623 2.092 1.00 0.00 N ATOM 456 CA LYS A 33 -1.221 7.708 2.538 1.00 0.00 C ATOM 457 C LYS A 33 0.042 7.160 3.195 1.00 0.00 C ATOM 458 O LYS A 33 1.153 7.588 2.881 1.00 0.00 O ATOM 459 CB LYS A 33 -1.969 8.613 3.521 1.00 0.00 C ATOM 460 CG LYS A 33 -3.058 9.447 2.870 1.00 0.00 C ATOM 461 CD LYS A 33 -3.856 10.225 3.903 1.00 0.00 C ATOM 462 CE LYS A 33 -5.218 10.633 3.364 1.00 0.00 C ATOM 463 NZ LYS A 33 -5.120 11.781 2.420 1.00 0.00 N ATOM 0 H LYS A 33 -3.083 6.798 2.223 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.931 8.292 1.664 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.413 7.997 4.303 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.254 9.278 4.006 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.610 10.140 2.157 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.727 8.797 2.306 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.985 9.617 4.798 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.300 11.114 4.200 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.677 9.784 2.857 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.872 10.900 4.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.069 12.029 2.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.705 12.599 2.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.517 11.518 1.615 1.00 0.00 H new ATOM 477 N THR A 34 -0.135 6.211 4.109 1.00 0.00 N ATOM 478 CA THR A 34 0.990 5.605 4.809 1.00 0.00 C ATOM 479 C THR A 34 2.100 5.221 3.838 1.00 0.00 C ATOM 480 O THR A 34 3.269 5.542 4.056 1.00 0.00 O ATOM 481 CB THR A 34 0.555 4.353 5.595 1.00 0.00 C ATOM 482 OG1 THR A 34 -0.011 3.387 4.702 1.00 0.00 O ATOM 483 CG2 THR A 34 -0.460 4.714 6.669 1.00 0.00 C ATOM 0 H THR A 34 -1.047 5.846 4.382 1.00 0.00 H new ATOM 0 HA THR A 34 1.365 6.352 5.509 1.00 0.00 H new ATOM 0 HB THR A 34 1.436 3.929 6.078 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.933 3.641 4.486 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.752 3.814 7.211 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.017 5.428 7.363 1.00 0.00 H new ATOM 0 HG23 THR A 34 -1.339 5.159 6.204 1.00 0.00 H new ATOM 491 N HIS A 35 1.728 4.533 2.763 1.00 0.00 N ATOM 492 CA HIS A 35 2.694 4.106 1.757 1.00 0.00 C ATOM 493 C HIS A 35 3.400 5.308 1.137 1.00 0.00 C ATOM 494 O HIS A 35 2.773 6.326 0.842 1.00 0.00 O ATOM 495 CB HIS A 35 1.998 3.290 0.666 1.00 0.00 C ATOM 496 CG HIS A 35 1.492 1.963 1.142 1.00 0.00 C ATOM 497 ND1 HIS A 35 2.310 1.000 1.695 1.00 0.00 N ATOM 498 CD2 HIS A 35 0.243 1.442 1.146 1.00 0.00 C ATOM 499 CE1 HIS A 35 1.585 -0.057 2.017 1.00 0.00 C ATOM 500 NE2 HIS A 35 0.328 0.186 1.695 1.00 0.00 N ATOM 0 H HIS A 35 0.765 4.259 2.566 1.00 0.00 H new ATOM 0 HA HIS A 35 3.441 3.482 2.247 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.163 3.867 0.269 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.695 3.130 -0.157 1.00 0.00 H new ATOM 0 HD1 HIS A 35 3.317 1.090 1.834 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.653 1.924 0.785 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.958 -0.965 2.467 1.00 0.00 H new ATOM 508 N THR A 36 4.709 5.184 0.943 1.00 0.00 N ATOM 509 CA THR A 36 5.501 6.260 0.361 1.00 0.00 C ATOM 510 C THR A 36 5.707 6.044 -1.134 1.00 0.00 C ATOM 511 O THR A 36 6.429 5.137 -1.546 1.00 0.00 O ATOM 512 CB THR A 36 6.875 6.380 1.045 1.00 0.00 C ATOM 513 OG1 THR A 36 6.706 6.582 2.453 1.00 0.00 O ATOM 514 CG2 THR A 36 7.675 7.532 0.456 1.00 0.00 C ATOM 0 H THR A 36 5.243 4.348 1.181 1.00 0.00 H new ATOM 0 HA THR A 36 4.944 7.183 0.519 1.00 0.00 H new ATOM 0 HB THR A 36 7.422 5.453 0.874 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.585 6.656 2.881 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.642 7.596 0.955 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.828 7.361 -0.610 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.130 8.465 0.600 1.00 0.00 H new ATOM 522 N GLY A 37 5.069 6.884 -1.943 1.00 0.00 N ATOM 523 CA GLY A 37 5.197 6.768 -3.384 1.00 0.00 C ATOM 524 C GLY A 37 4.124 7.541 -4.125 1.00 0.00 C ATOM 525 O GLY A 37 4.406 8.565 -4.746 1.00 0.00 O ATOM 0 H GLY A 37 4.466 7.643 -1.626 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.178 7.131 -3.689 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.144 5.717 -3.667 1.00 0.00 H new ATOM 529 N GLU A 38 2.891 7.049 -4.062 1.00 0.00 N ATOM 530 CA GLU A 38 1.773 7.700 -4.735 1.00 0.00 C ATOM 531 C GLU A 38 0.952 8.527 -3.750 1.00 0.00 C ATOM 532 O GLU A 38 -0.277 8.562 -3.825 1.00 0.00 O ATOM 533 CB GLU A 38 0.880 6.659 -5.413 1.00 0.00 C ATOM 534 CG GLU A 38 1.320 6.306 -6.824 1.00 0.00 C ATOM 535 CD GLU A 38 0.802 4.954 -7.275 1.00 0.00 C ATOM 536 OE1 GLU A 38 -0.399 4.681 -7.071 1.00 0.00 O ATOM 537 OE2 GLU A 38 1.598 4.169 -7.833 1.00 0.00 O ATOM 0 H GLU A 38 2.641 6.202 -3.552 1.00 0.00 H new ATOM 0 HA GLU A 38 2.179 8.369 -5.494 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.869 5.753 -4.808 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.143 7.035 -5.444 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.969 7.074 -7.513 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.409 6.308 -6.872 1.00 0.00 H new ATOM 544 N LYS A 39 1.639 9.190 -2.826 1.00 0.00 N ATOM 545 CA LYS A 39 0.975 10.017 -1.826 1.00 0.00 C ATOM 546 C LYS A 39 1.133 11.499 -2.153 1.00 0.00 C ATOM 547 O LYS A 39 2.105 11.920 -2.781 1.00 0.00 O ATOM 548 CB LYS A 39 1.546 9.728 -0.435 1.00 0.00 C ATOM 549 CG LYS A 39 3.024 10.052 -0.305 1.00 0.00 C ATOM 550 CD LYS A 39 3.468 10.056 1.148 1.00 0.00 C ATOM 551 CE LYS A 39 4.979 10.188 1.269 1.00 0.00 C ATOM 552 NZ LYS A 39 5.417 11.610 1.209 1.00 0.00 N ATOM 0 H LYS A 39 2.656 9.171 -2.749 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.087 9.772 -1.835 1.00 0.00 H new ATOM 0 HB2 LYS A 39 0.990 10.305 0.304 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.391 8.675 -0.200 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.608 9.320 -0.863 1.00 0.00 H new ATOM 0 HG3 LYS A 39 3.224 11.026 -0.750 1.00 0.00 H new ATOM 0 HD2 LYS A 39 2.986 10.880 1.674 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.142 9.135 1.632 1.00 0.00 H new ATOM 0 HE2 LYS A 39 5.308 9.746 2.209 1.00 0.00 H new ATOM 0 HE3 LYS A 39 5.458 9.626 0.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 6.452 11.658 1.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.125 12.025 0.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 4.980 12.141 1.989 1.00 0.00 H new ATOM 566 N PRO A 40 0.156 12.309 -1.719 1.00 0.00 N ATOM 567 CA PRO A 40 0.165 13.756 -1.953 1.00 0.00 C ATOM 568 C PRO A 40 1.247 14.467 -1.148 1.00 0.00 C ATOM 569 O PRO A 40 2.050 13.827 -0.468 1.00 0.00 O ATOM 570 CB PRO A 40 -1.225 14.199 -1.489 1.00 0.00 C ATOM 571 CG PRO A 40 -1.639 13.168 -0.497 1.00 0.00 C ATOM 572 CD PRO A 40 -1.032 11.875 -0.965 1.00 0.00 C ATOM 0 HA PRO A 40 0.380 13.999 -2.994 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.195 15.191 -1.039 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.924 14.248 -2.324 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.288 13.425 0.502 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.725 13.092 -0.443 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.763 11.231 -0.128 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.722 11.311 -1.592 1.00 0.00 H new ATOM 580 N SER A 41 1.263 15.794 -1.228 1.00 0.00 N ATOM 581 CA SER A 41 2.250 16.591 -0.509 1.00 0.00 C ATOM 582 C SER A 41 2.077 16.438 0.999 1.00 0.00 C ATOM 583 O SER A 41 3.030 16.137 1.717 1.00 0.00 O ATOM 584 CB SER A 41 2.128 18.065 -0.900 1.00 0.00 C ATOM 585 OG SER A 41 2.820 18.331 -2.108 1.00 0.00 O ATOM 0 H SER A 41 0.604 16.339 -1.783 1.00 0.00 H new ATOM 0 HA SER A 41 3.242 16.230 -0.782 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.076 18.328 -1.014 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.529 18.691 -0.102 1.00 0.00 H new ATOM 0 HG SER A 41 2.725 19.279 -2.337 1.00 0.00 H new ATOM 591 N GLY A 42 0.852 16.647 1.473 1.00 0.00 N ATOM 592 CA GLY A 42 0.576 16.528 2.893 1.00 0.00 C ATOM 593 C GLY A 42 1.058 17.730 3.680 1.00 0.00 C ATOM 594 O GLY A 42 2.077 18.341 3.358 1.00 0.00 O ATOM 0 H GLY A 42 0.046 16.896 0.899 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -0.497 16.406 3.042 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.056 15.629 3.279 1.00 0.00 H new ATOM 598 N PRO A 43 0.315 18.086 4.739 1.00 0.00 N ATOM 599 CA PRO A 43 0.654 19.226 5.596 1.00 0.00 C ATOM 600 C PRO A 43 1.902 18.972 6.434 1.00 0.00 C ATOM 601 O PRO A 43 1.974 17.991 7.175 1.00 0.00 O ATOM 602 CB PRO A 43 -0.576 19.370 6.497 1.00 0.00 C ATOM 603 CG PRO A 43 -1.182 18.009 6.530 1.00 0.00 C ATOM 604 CD PRO A 43 -0.912 17.402 5.181 1.00 0.00 C ATOM 0 HA PRO A 43 0.881 20.120 5.014 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.298 19.704 7.497 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.275 20.105 6.098 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.743 17.406 7.324 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -2.253 18.063 6.726 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -0.769 16.323 5.247 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.738 17.573 4.491 1.00 0.00 H new ATOM 612 N SER A 44 2.883 19.860 6.312 1.00 0.00 N ATOM 613 CA SER A 44 4.130 19.729 7.056 1.00 0.00 C ATOM 614 C SER A 44 4.194 20.746 8.192 1.00 0.00 C ATOM 615 O SER A 44 4.506 21.917 7.974 1.00 0.00 O ATOM 616 CB SER A 44 5.327 19.915 6.122 1.00 0.00 C ATOM 617 OG SER A 44 5.299 21.189 5.503 1.00 0.00 O ATOM 0 H SER A 44 2.838 20.678 5.705 1.00 0.00 H new ATOM 0 HA SER A 44 4.165 18.728 7.485 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.253 19.802 6.686 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.321 19.137 5.359 1.00 0.00 H new ATOM 0 HG SER A 44 5.013 21.863 6.154 1.00 0.00 H new ATOM 623 N SER A 45 3.896 20.290 9.404 1.00 0.00 N ATOM 624 CA SER A 45 3.915 21.159 10.574 1.00 0.00 C ATOM 625 C SER A 45 5.309 21.206 11.193 1.00 0.00 C ATOM 626 O SER A 45 5.865 22.279 11.418 1.00 0.00 O ATOM 627 CB SER A 45 2.900 20.676 11.612 1.00 0.00 C ATOM 628 OG SER A 45 3.104 19.310 11.927 1.00 0.00 O ATOM 0 H SER A 45 3.638 19.323 9.601 1.00 0.00 H new ATOM 0 HA SER A 45 3.644 22.165 10.253 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.986 21.278 12.517 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.889 20.817 11.230 1.00 0.00 H new ATOM 0 HG SER A 45 2.444 19.026 12.594 1.00 0.00 H new ATOM 634 N GLY A 46 5.868 20.030 11.467 1.00 0.00 N ATOM 635 CA GLY A 46 7.191 19.958 12.058 1.00 0.00 C ATOM 636 C GLY A 46 7.223 19.098 13.305 1.00 0.00 C ATOM 637 O GLY A 46 6.367 18.227 13.455 1.00 0.00 O ATOM 0 H GLY A 46 5.428 19.127 11.290 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.891 19.557 11.326 1.00 0.00 H new ATOM 0 HA3 GLY A 46 7.530 20.964 12.305 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 201 -1.482 -0.559 1.535 1.00 0.00 ZN