USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 307 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+ 128:sc= -2.1! (180deg=-4.65!) USER MOD Set 1.2: A 23 SER OG : rot 180:sc= 0 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 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc=-0.00564 USER MOD Single : A 14 GLN : amide:sc= 0.271 K(o=0.27,f=-0.56) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -151:sc= -0.247 (180deg=-2.11) USER MOD Single : A 21 ASN : amide:sc= -2.74 K(o=-2.7,f=-5.7!) USER MOD Single : A 25 SER OG : rot 88:sc= 1.29 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 104:sc= 1.04 USER MOD Single : A 41 SER OG : rot 19:sc= 0.636 USER MOD Single : A 44 SER OG : rot 180:sc= -0.0121 USER MOD Single : A 45 SER OG : rot 22:sc= 0.657 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.508 -5.200 28.024 1.00 0.00 N ATOM 2 CA GLY A 1 7.629 -4.190 27.464 1.00 0.00 C ATOM 3 C GLY A 1 8.382 -3.141 26.670 1.00 0.00 C ATOM 4 O GLY A 1 9.097 -2.317 27.239 1.00 0.00 O ATOM 0 H1 GLY A 1 7.945 -5.893 28.557 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.015 -5.683 27.256 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.194 -4.748 28.661 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.893 -4.670 26.819 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.078 -3.705 28.270 1.00 0.00 H new ATOM 8 N SER A 2 8.222 -3.172 25.351 1.00 0.00 N ATOM 9 CA SER A 2 8.898 -2.220 24.476 1.00 0.00 C ATOM 10 C SER A 2 8.140 -2.058 23.162 1.00 0.00 C ATOM 11 O SER A 2 7.400 -2.949 22.745 1.00 0.00 O ATOM 12 CB SER A 2 10.331 -2.678 24.199 1.00 0.00 C ATOM 13 OG SER A 2 10.358 -4.013 23.726 1.00 0.00 O ATOM 0 H SER A 2 7.630 -3.846 24.864 1.00 0.00 H new ATOM 0 HA SER A 2 8.925 -1.255 24.981 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.791 -2.019 23.463 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.924 -2.600 25.111 1.00 0.00 H new ATOM 0 HG SER A 2 11.285 -4.281 23.555 1.00 0.00 H new ATOM 19 N SER A 3 8.332 -0.914 22.513 1.00 0.00 N ATOM 20 CA SER A 3 7.665 -0.633 21.247 1.00 0.00 C ATOM 21 C SER A 3 8.641 -0.750 20.081 1.00 0.00 C ATOM 22 O SER A 3 9.841 -0.939 20.277 1.00 0.00 O ATOM 23 CB SER A 3 7.048 0.767 21.272 1.00 0.00 C ATOM 24 OG SER A 3 8.036 1.756 21.507 1.00 0.00 O ATOM 0 H SER A 3 8.944 -0.167 22.843 1.00 0.00 H new ATOM 0 HA SER A 3 6.873 -1.369 21.110 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.549 0.965 20.323 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.286 0.818 22.049 1.00 0.00 H new ATOM 0 HG SER A 3 7.617 2.642 21.517 1.00 0.00 H new ATOM 30 N GLY A 4 8.117 -0.635 18.864 1.00 0.00 N ATOM 31 CA GLY A 4 8.955 -0.731 17.683 1.00 0.00 C ATOM 32 C GLY A 4 8.803 0.467 16.766 1.00 0.00 C ATOM 33 O GLY A 4 7.810 0.587 16.050 1.00 0.00 O ATOM 0 H GLY A 4 7.127 -0.477 18.675 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.998 -0.822 17.987 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.703 -1.639 17.135 1.00 0.00 H new ATOM 37 N SER A 5 9.791 1.357 16.790 1.00 0.00 N ATOM 38 CA SER A 5 9.760 2.554 15.959 1.00 0.00 C ATOM 39 C SER A 5 10.444 2.303 14.618 1.00 0.00 C ATOM 40 O SER A 5 11.653 2.490 14.480 1.00 0.00 O ATOM 41 CB SER A 5 10.441 3.719 16.680 1.00 0.00 C ATOM 42 OG SER A 5 9.698 4.117 17.819 1.00 0.00 O ATOM 0 H SER A 5 10.622 1.271 17.376 1.00 0.00 H new ATOM 0 HA SER A 5 8.717 2.810 15.773 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.447 3.426 16.982 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.546 4.562 15.997 1.00 0.00 H new ATOM 0 HG SER A 5 10.154 4.862 18.264 1.00 0.00 H new ATOM 48 N SER A 6 9.661 1.876 13.632 1.00 0.00 N ATOM 49 CA SER A 6 10.189 1.595 12.303 1.00 0.00 C ATOM 50 C SER A 6 10.943 2.801 11.751 1.00 0.00 C ATOM 51 O SER A 6 10.356 3.852 11.498 1.00 0.00 O ATOM 52 CB SER A 6 9.056 1.209 11.351 1.00 0.00 C ATOM 53 OG SER A 6 9.550 0.947 10.049 1.00 0.00 O ATOM 0 H SER A 6 8.658 1.717 13.729 1.00 0.00 H new ATOM 0 HA SER A 6 10.885 0.760 12.386 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.541 0.327 11.732 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.322 2.014 11.310 1.00 0.00 H new ATOM 0 HG SER A 6 8.806 0.701 9.460 1.00 0.00 H new ATOM 59 N GLY A 7 12.251 2.641 11.568 1.00 0.00 N ATOM 60 CA GLY A 7 13.065 3.724 11.048 1.00 0.00 C ATOM 61 C GLY A 7 13.313 3.598 9.558 1.00 0.00 C ATOM 62 O GLY A 7 12.535 4.100 8.746 1.00 0.00 O ATOM 0 H GLY A 7 12.761 1.781 11.771 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.573 4.675 11.252 1.00 0.00 H new ATOM 0 HA3 GLY A 7 14.020 3.740 11.572 1.00 0.00 H new ATOM 66 N THR A 8 14.403 2.928 9.195 1.00 0.00 N ATOM 67 CA THR A 8 14.754 2.741 7.793 1.00 0.00 C ATOM 68 C THR A 8 14.173 1.440 7.250 1.00 0.00 C ATOM 69 O THR A 8 14.010 0.467 7.985 1.00 0.00 O ATOM 70 CB THR A 8 16.281 2.731 7.593 1.00 0.00 C ATOM 71 OG1 THR A 8 16.593 2.465 6.221 1.00 0.00 O ATOM 72 CG2 THR A 8 16.936 1.683 8.479 1.00 0.00 C ATOM 0 H THR A 8 15.058 2.506 9.853 1.00 0.00 H new ATOM 0 HA THR A 8 14.329 3.582 7.245 1.00 0.00 H new ATOM 0 HB THR A 8 16.668 3.711 7.870 1.00 0.00 H new ATOM 0 HG1 THR A 8 17.566 2.462 6.101 1.00 0.00 H new ATOM 0 HG21 THR A 8 18.014 1.695 8.320 1.00 0.00 H new ATOM 0 HG22 THR A 8 16.721 1.904 9.524 1.00 0.00 H new ATOM 0 HG23 THR A 8 16.543 0.698 8.228 1.00 0.00 H new ATOM 80 N GLY A 9 13.863 1.430 5.957 1.00 0.00 N ATOM 81 CA GLY A 9 13.304 0.243 5.337 1.00 0.00 C ATOM 82 C GLY A 9 11.972 0.512 4.666 1.00 0.00 C ATOM 83 O GLY A 9 10.955 -0.074 5.035 1.00 0.00 O ATOM 0 H GLY A 9 13.989 2.223 5.328 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.007 -0.143 4.599 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.177 -0.532 6.093 1.00 0.00 H new ATOM 87 N GLU A 10 11.977 1.402 3.678 1.00 0.00 N ATOM 88 CA GLU A 10 10.758 1.748 2.957 1.00 0.00 C ATOM 89 C GLU A 10 10.285 0.580 2.097 1.00 0.00 C ATOM 90 O GLU A 10 11.032 -0.367 1.848 1.00 0.00 O ATOM 91 CB GLU A 10 10.992 2.980 2.079 1.00 0.00 C ATOM 92 CG GLU A 10 11.983 2.745 0.952 1.00 0.00 C ATOM 93 CD GLU A 10 13.416 3.013 1.369 1.00 0.00 C ATOM 94 OE1 GLU A 10 13.621 3.834 2.288 1.00 0.00 O ATOM 95 OE2 GLU A 10 14.331 2.403 0.778 1.00 0.00 O ATOM 0 H GLU A 10 12.811 1.896 3.359 1.00 0.00 H new ATOM 0 HA GLU A 10 9.984 1.974 3.690 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.040 3.299 1.654 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.352 3.798 2.703 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.896 1.715 0.606 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.728 3.387 0.109 1.00 0.00 H new ATOM 102 N LYS A 11 9.037 0.653 1.646 1.00 0.00 N ATOM 103 CA LYS A 11 8.461 -0.397 0.813 1.00 0.00 C ATOM 104 C LYS A 11 8.294 0.081 -0.626 1.00 0.00 C ATOM 105 O LYS A 11 7.686 1.117 -0.895 1.00 0.00 O ATOM 106 CB LYS A 11 7.108 -0.838 1.376 1.00 0.00 C ATOM 107 CG LYS A 11 7.051 -0.836 2.894 1.00 0.00 C ATOM 108 CD LYS A 11 7.457 -2.183 3.469 1.00 0.00 C ATOM 109 CE LYS A 11 8.936 -2.460 3.248 1.00 0.00 C ATOM 110 NZ LYS A 11 9.177 -3.209 1.984 1.00 0.00 N ATOM 0 H LYS A 11 8.405 1.429 1.843 1.00 0.00 H new ATOM 0 HA LYS A 11 9.144 -1.247 0.818 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.331 -0.178 0.991 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.883 -1.841 1.014 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.710 -0.060 3.283 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.041 -0.589 3.221 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.237 -2.205 4.536 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.865 -2.971 3.005 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.482 -1.517 3.221 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.328 -3.032 4.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.894 -2.713 1.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.514 -4.167 2.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.291 -3.271 1.443 1.00 0.00 H new ATOM 124 N PRO A 12 8.843 -0.692 -1.575 1.00 0.00 N ATOM 125 CA PRO A 12 8.765 -0.369 -3.002 1.00 0.00 C ATOM 126 C PRO A 12 7.353 -0.524 -3.556 1.00 0.00 C ATOM 127 O PRO A 12 6.867 0.333 -4.294 1.00 0.00 O ATOM 128 CB PRO A 12 9.708 -1.387 -3.648 1.00 0.00 C ATOM 129 CG PRO A 12 9.732 -2.536 -2.700 1.00 0.00 C ATOM 130 CD PRO A 12 9.582 -1.942 -1.327 1.00 0.00 C ATOM 0 HA PRO A 12 9.035 0.668 -3.200 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.348 -1.692 -4.631 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.705 -0.969 -3.789 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.923 -3.235 -2.913 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.665 -3.093 -2.785 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.034 -2.607 -0.659 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.550 -1.751 -0.864 1.00 0.00 H new ATOM 138 N PHE A 13 6.698 -1.622 -3.194 1.00 0.00 N ATOM 139 CA PHE A 13 5.341 -1.889 -3.656 1.00 0.00 C ATOM 140 C PHE A 13 4.353 -1.850 -2.493 1.00 0.00 C ATOM 141 O PHE A 13 4.727 -2.069 -1.341 1.00 0.00 O ATOM 142 CB PHE A 13 5.274 -3.251 -4.350 1.00 0.00 C ATOM 143 CG PHE A 13 6.204 -3.372 -5.523 1.00 0.00 C ATOM 144 CD1 PHE A 13 7.505 -3.815 -5.351 1.00 0.00 C ATOM 145 CD2 PHE A 13 5.777 -3.040 -6.799 1.00 0.00 C ATOM 146 CE1 PHE A 13 8.363 -3.928 -6.429 1.00 0.00 C ATOM 147 CE2 PHE A 13 6.630 -3.151 -7.881 1.00 0.00 C ATOM 148 CZ PHE A 13 7.925 -3.594 -7.695 1.00 0.00 C ATOM 0 H PHE A 13 7.085 -2.341 -2.582 1.00 0.00 H new ATOM 0 HA PHE A 13 5.068 -1.111 -4.369 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.511 -4.031 -3.626 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.253 -3.429 -4.686 1.00 0.00 H new ATOM 0 HD1 PHE A 13 7.853 -4.075 -4.362 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.766 -2.691 -6.950 1.00 0.00 H new ATOM 0 HE1 PHE A 13 9.374 -4.277 -6.281 1.00 0.00 H new ATOM 0 HE2 PHE A 13 6.284 -2.892 -8.871 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.594 -3.679 -8.539 1.00 0.00 H new ATOM 158 N GLN A 14 3.092 -1.569 -2.804 1.00 0.00 N ATOM 159 CA GLN A 14 2.052 -1.499 -1.786 1.00 0.00 C ATOM 160 C GLN A 14 0.699 -1.909 -2.360 1.00 0.00 C ATOM 161 O GLN A 14 0.496 -1.885 -3.574 1.00 0.00 O ATOM 162 CB GLN A 14 1.967 -0.085 -1.208 1.00 0.00 C ATOM 163 CG GLN A 14 0.820 0.104 -0.229 1.00 0.00 C ATOM 164 CD GLN A 14 0.948 1.380 0.580 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.666 2.303 0.195 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.251 1.438 1.708 1.00 0.00 N ATOM 0 H GLN A 14 2.766 -1.386 -3.753 1.00 0.00 H new ATOM 0 HA GLN A 14 2.313 -2.194 -0.988 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.905 0.150 -0.705 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.857 0.627 -2.026 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.122 0.119 -0.777 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.781 -0.749 0.448 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.332 0.649 1.989 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.298 2.271 2.294 1.00 0.00 H new ATOM 175 N CYS A 15 -0.222 -2.285 -1.480 1.00 0.00 N ATOM 176 CA CYS A 15 -1.556 -2.701 -1.898 1.00 0.00 C ATOM 177 C CYS A 15 -2.487 -1.498 -2.021 1.00 0.00 C ATOM 178 O CYS A 15 -2.473 -0.599 -1.181 1.00 0.00 O ATOM 179 CB CYS A 15 -2.134 -3.708 -0.903 1.00 0.00 C ATOM 180 SG CYS A 15 -3.507 -4.705 -1.567 1.00 0.00 S ATOM 0 H CYS A 15 -0.069 -2.310 -0.472 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.472 -3.175 -2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.338 -4.377 -0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.482 -3.172 -0.020 1.00 0.00 H new ATOM 185 N LYS A 16 -3.296 -1.489 -3.075 1.00 0.00 N ATOM 186 CA LYS A 16 -4.236 -0.399 -3.309 1.00 0.00 C ATOM 187 C LYS A 16 -5.626 -0.759 -2.793 1.00 0.00 C ATOM 188 O LYS A 16 -6.581 -0.007 -2.981 1.00 0.00 O ATOM 189 CB LYS A 16 -4.305 -0.069 -4.802 1.00 0.00 C ATOM 190 CG LYS A 16 -2.958 0.282 -5.409 1.00 0.00 C ATOM 191 CD LYS A 16 -2.419 1.590 -4.854 1.00 0.00 C ATOM 192 CE LYS A 16 -1.079 1.950 -5.476 1.00 0.00 C ATOM 193 NZ LYS A 16 -1.241 2.749 -6.722 1.00 0.00 N ATOM 0 H LYS A 16 -3.320 -2.225 -3.781 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.881 0.476 -2.765 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.723 -0.923 -5.335 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.990 0.766 -4.950 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.247 -0.520 -5.208 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.055 0.358 -6.492 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.135 2.389 -5.043 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.309 1.510 -3.773 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.485 2.515 -4.757 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.526 1.038 -5.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.305 2.974 -7.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.786 2.200 -7.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.746 3.632 -6.505 1.00 0.00 H new ATOM 207 N GLU A 17 -5.730 -1.913 -2.141 1.00 0.00 N ATOM 208 CA GLU A 17 -7.004 -2.371 -1.598 1.00 0.00 C ATOM 209 C GLU A 17 -7.073 -2.126 -0.093 1.00 0.00 C ATOM 210 O GLU A 17 -8.007 -1.496 0.403 1.00 0.00 O ATOM 211 CB GLU A 17 -7.204 -3.858 -1.894 1.00 0.00 C ATOM 212 CG GLU A 17 -6.818 -4.255 -3.308 1.00 0.00 C ATOM 213 CD GLU A 17 -7.694 -3.600 -4.358 1.00 0.00 C ATOM 214 OE1 GLU A 17 -8.933 -3.712 -4.250 1.00 0.00 O ATOM 215 OE2 GLU A 17 -7.141 -2.975 -5.287 1.00 0.00 O ATOM 0 H GLU A 17 -4.948 -2.547 -1.976 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.801 -1.802 -2.078 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.614 -4.443 -1.188 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.250 -4.116 -1.726 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.778 -3.982 -3.487 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.885 -5.338 -3.408 1.00 0.00 H new ATOM 222 N CYS A 18 -6.077 -2.629 0.628 1.00 0.00 N ATOM 223 CA CYS A 18 -6.023 -2.468 2.076 1.00 0.00 C ATOM 224 C CYS A 18 -4.795 -1.661 2.488 1.00 0.00 C ATOM 225 O CYS A 18 -4.766 -1.060 3.561 1.00 0.00 O ATOM 226 CB CYS A 18 -6.003 -3.835 2.763 1.00 0.00 C ATOM 227 SG CYS A 18 -4.602 -4.892 2.273 1.00 0.00 S ATOM 0 H CYS A 18 -5.296 -3.152 0.233 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.915 -1.925 2.389 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.973 -3.687 3.842 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.934 -4.356 2.539 1.00 0.00 H new ATOM 232 N GLY A 19 -3.783 -1.652 1.626 1.00 0.00 N ATOM 233 CA GLY A 19 -2.567 -0.916 1.918 1.00 0.00 C ATOM 234 C GLY A 19 -1.410 -1.827 2.278 1.00 0.00 C ATOM 235 O GLY A 19 -0.339 -1.359 2.664 1.00 0.00 O ATOM 0 H GLY A 19 -3.784 -2.141 0.731 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.294 -0.313 1.052 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.752 -0.226 2.742 1.00 0.00 H new ATOM 239 N MET A 20 -1.626 -3.133 2.153 1.00 0.00 N ATOM 240 CA MET A 20 -0.592 -4.112 2.469 1.00 0.00 C ATOM 241 C MET A 20 0.667 -3.857 1.646 1.00 0.00 C ATOM 242 O MET A 20 0.602 -3.707 0.427 1.00 0.00 O ATOM 243 CB MET A 20 -1.106 -5.529 2.211 1.00 0.00 C ATOM 244 CG MET A 20 -1.808 -6.149 3.409 1.00 0.00 C ATOM 245 SD MET A 20 -0.653 -6.835 4.611 1.00 0.00 S ATOM 246 CE MET A 20 0.093 -8.150 3.652 1.00 0.00 C ATOM 0 H MET A 20 -2.507 -3.537 1.835 1.00 0.00 H new ATOM 0 HA MET A 20 -0.341 -4.011 3.525 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.795 -5.508 1.367 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.268 -6.164 1.923 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.426 -5.393 3.894 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.479 -6.936 3.065 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.407 -8.953 4.318 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.633 -8.535 2.936 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.960 -7.763 3.117 1.00 0.00 H new ATOM 256 N ASN A 21 1.810 -3.810 2.322 1.00 0.00 N ATOM 257 CA ASN A 21 3.084 -3.573 1.652 1.00 0.00 C ATOM 258 C ASN A 21 3.818 -4.886 1.398 1.00 0.00 C ATOM 259 O ASN A 21 3.724 -5.826 2.188 1.00 0.00 O ATOM 260 CB ASN A 21 3.960 -2.641 2.492 1.00 0.00 C ATOM 261 CG ASN A 21 4.422 -3.289 3.783 1.00 0.00 C ATOM 262 OD1 ASN A 21 5.010 -4.370 3.772 1.00 0.00 O ATOM 263 ND2 ASN A 21 4.156 -2.629 4.904 1.00 0.00 N ATOM 0 H ASN A 21 1.881 -3.933 3.332 1.00 0.00 H new ATOM 0 HA ASN A 21 2.878 -3.100 0.692 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.830 -2.340 1.908 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.402 -1.734 2.723 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.442 -3.016 5.804 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.666 -1.735 4.866 1.00 0.00 H new ATOM 270 N PHE A 22 4.550 -4.944 0.291 1.00 0.00 N ATOM 271 CA PHE A 22 5.300 -6.142 -0.068 1.00 0.00 C ATOM 272 C PHE A 22 6.683 -5.778 -0.602 1.00 0.00 C ATOM 273 O PHE A 22 6.844 -4.786 -1.313 1.00 0.00 O ATOM 274 CB PHE A 22 4.535 -6.954 -1.115 1.00 0.00 C ATOM 275 CG PHE A 22 3.202 -7.449 -0.632 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.122 -6.587 -0.533 1.00 0.00 C ATOM 277 CD2 PHE A 22 3.028 -8.777 -0.276 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.893 -7.039 -0.089 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.802 -9.235 0.169 1.00 0.00 C ATOM 280 CZ PHE A 22 0.734 -8.365 0.263 1.00 0.00 C ATOM 0 H PHE A 22 4.640 -4.175 -0.373 1.00 0.00 H new ATOM 0 HA PHE A 22 5.424 -6.746 0.831 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.386 -6.339 -2.002 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.143 -7.807 -1.417 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.241 -5.549 -0.806 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.860 -9.462 -0.347 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.059 -6.356 -0.018 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.680 -10.272 0.443 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.224 -8.721 0.611 1.00 0.00 H new ATOM 290 N SER A 23 7.677 -6.588 -0.253 1.00 0.00 N ATOM 291 CA SER A 23 9.047 -6.350 -0.693 1.00 0.00 C ATOM 292 C SER A 23 9.188 -6.601 -2.191 1.00 0.00 C ATOM 293 O SER A 23 9.778 -5.798 -2.913 1.00 0.00 O ATOM 294 CB SER A 23 10.016 -7.247 0.080 1.00 0.00 C ATOM 295 OG SER A 23 10.336 -6.686 1.341 1.00 0.00 O ATOM 0 H SER A 23 7.560 -7.415 0.333 1.00 0.00 H new ATOM 0 HA SER A 23 9.291 -5.307 -0.493 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.571 -8.232 0.219 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.928 -7.388 -0.501 1.00 0.00 H new ATOM 0 HG SER A 23 10.955 -7.279 1.815 1.00 0.00 H new ATOM 301 N TRP A 24 8.642 -7.721 -2.650 1.00 0.00 N ATOM 302 CA TRP A 24 8.707 -8.079 -4.063 1.00 0.00 C ATOM 303 C TRP A 24 7.610 -7.375 -4.854 1.00 0.00 C ATOM 304 O TRP A 24 6.855 -6.572 -4.306 1.00 0.00 O ATOM 305 CB TRP A 24 8.582 -9.594 -4.232 1.00 0.00 C ATOM 306 CG TRP A 24 9.254 -10.371 -3.141 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.772 -10.605 -1.884 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.531 -11.015 -3.208 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.672 -11.355 -1.167 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.759 -11.620 -1.957 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.503 -11.141 -4.204 1.00 0.00 C ATOM 312 CZ2 TRP A 24 11.919 -12.338 -1.678 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.654 -11.854 -3.926 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.854 -12.445 -2.671 1.00 0.00 C ATOM 0 H TRP A 24 8.150 -8.397 -2.066 1.00 0.00 H new ATOM 0 HA TRP A 24 9.673 -7.755 -4.450 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.526 -9.863 -4.262 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.012 -9.882 -5.191 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.823 -10.252 -1.509 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.551 -11.664 -0.203 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.357 -10.689 -5.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 12.075 -12.794 -0.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.412 -11.957 -4.689 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.764 -12.996 -2.484 1.00 0.00 H new ATOM 325 N SER A 25 7.528 -7.681 -6.145 1.00 0.00 N ATOM 326 CA SER A 25 6.524 -7.074 -7.011 1.00 0.00 C ATOM 327 C SER A 25 5.397 -8.057 -7.309 1.00 0.00 C ATOM 328 O SER A 25 4.230 -7.672 -7.399 1.00 0.00 O ATOM 329 CB SER A 25 7.166 -6.605 -8.319 1.00 0.00 C ATOM 330 OG SER A 25 6.219 -5.950 -9.145 1.00 0.00 O ATOM 0 H SER A 25 8.144 -8.345 -6.614 1.00 0.00 H new ATOM 0 HA SER A 25 6.103 -6.213 -6.491 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.992 -5.928 -8.100 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.586 -7.460 -8.849 1.00 0.00 H new ATOM 0 HG SER A 25 6.190 -4.997 -8.918 1.00 0.00 H new ATOM 336 N CYS A 26 5.753 -9.328 -7.461 1.00 0.00 N ATOM 337 CA CYS A 26 4.772 -10.368 -7.749 1.00 0.00 C ATOM 338 C CYS A 26 4.015 -10.766 -6.487 1.00 0.00 C ATOM 339 O CYS A 26 2.785 -10.749 -6.458 1.00 0.00 O ATOM 340 CB CYS A 26 5.460 -11.593 -8.354 1.00 0.00 C ATOM 341 SG CYS A 26 6.355 -11.255 -9.888 1.00 0.00 S ATOM 0 H CYS A 26 6.714 -9.663 -7.390 1.00 0.00 H new ATOM 0 HA CYS A 26 4.057 -9.969 -8.469 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.156 -12.003 -7.623 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.710 -12.360 -8.545 1.00 0.00 H new ATOM 0 HG CYS A 26 6.904 -12.351 -10.321 1.00 0.00 H new ATOM 347 N SER A 27 4.759 -11.126 -5.446 1.00 0.00 N ATOM 348 CA SER A 27 4.157 -11.534 -4.182 1.00 0.00 C ATOM 349 C SER A 27 2.881 -10.745 -3.907 1.00 0.00 C ATOM 350 O SER A 27 1.858 -11.311 -3.520 1.00 0.00 O ATOM 351 CB SER A 27 5.149 -11.338 -3.034 1.00 0.00 C ATOM 352 OG SER A 27 4.824 -12.166 -1.931 1.00 0.00 O ATOM 0 H SER A 27 5.779 -11.143 -5.453 1.00 0.00 H new ATOM 0 HA SER A 27 3.900 -12.591 -4.255 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.158 -11.565 -3.378 1.00 0.00 H new ATOM 0 HB3 SER A 27 5.147 -10.294 -2.722 1.00 0.00 H new ATOM 0 HG SER A 27 5.474 -12.023 -1.212 1.00 0.00 H new ATOM 358 N LEU A 28 2.949 -9.434 -4.110 1.00 0.00 N ATOM 359 CA LEU A 28 1.799 -8.564 -3.885 1.00 0.00 C ATOM 360 C LEU A 28 0.570 -9.084 -4.623 1.00 0.00 C ATOM 361 O LEU A 28 -0.505 -9.223 -4.039 1.00 0.00 O ATOM 362 CB LEU A 28 2.117 -7.139 -4.341 1.00 0.00 C ATOM 363 CG LEU A 28 0.917 -6.207 -4.515 1.00 0.00 C ATOM 364 CD1 LEU A 28 0.129 -6.103 -3.218 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.373 -4.831 -4.977 1.00 0.00 C ATOM 0 H LEU A 28 3.788 -8.950 -4.430 1.00 0.00 H new ATOM 0 HA LEU A 28 1.582 -8.558 -2.817 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.798 -6.691 -3.618 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.650 -7.193 -5.290 1.00 0.00 H new ATOM 0 HG LEU A 28 0.263 -6.626 -5.280 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.721 -5.436 -3.361 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.230 -7.091 -2.930 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.772 -5.708 -2.432 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.506 -4.181 -5.096 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.048 -4.404 -4.236 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.892 -4.921 -5.931 1.00 0.00 H new ATOM 377 N PHE A 29 0.737 -9.373 -5.910 1.00 0.00 N ATOM 378 CA PHE A 29 -0.359 -9.880 -6.727 1.00 0.00 C ATOM 379 C PHE A 29 -1.071 -11.034 -6.028 1.00 0.00 C ATOM 380 O PHE A 29 -2.300 -11.087 -5.986 1.00 0.00 O ATOM 381 CB PHE A 29 0.163 -10.338 -8.090 1.00 0.00 C ATOM 382 CG PHE A 29 -0.899 -10.397 -9.151 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.379 -9.236 -9.735 1.00 0.00 C ATOM 384 CD2 PHE A 29 -1.418 -11.614 -9.562 1.00 0.00 C ATOM 385 CE1 PHE A 29 -2.356 -9.288 -10.711 1.00 0.00 C ATOM 386 CE2 PHE A 29 -2.395 -11.672 -10.538 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.866 -10.507 -11.112 1.00 0.00 C ATOM 0 H PHE A 29 1.620 -9.265 -6.409 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.075 -9.071 -6.873 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.952 -9.659 -8.414 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.615 -11.324 -7.984 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.985 -8.280 -9.424 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.055 -12.528 -9.115 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.720 -8.376 -11.160 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.790 -12.627 -10.852 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.631 -10.550 -11.873 1.00 0.00 H new ATOM 397 N LYS A 30 -0.289 -11.958 -5.481 1.00 0.00 N ATOM 398 CA LYS A 30 -0.842 -13.113 -4.782 1.00 0.00 C ATOM 399 C LYS A 30 -1.808 -12.675 -3.686 1.00 0.00 C ATOM 400 O LYS A 30 -2.742 -13.399 -3.342 1.00 0.00 O ATOM 401 CB LYS A 30 0.284 -13.956 -4.178 1.00 0.00 C ATOM 402 CG LYS A 30 -0.102 -15.406 -3.942 1.00 0.00 C ATOM 403 CD LYS A 30 1.123 -16.294 -3.803 1.00 0.00 C ATOM 404 CE LYS A 30 1.648 -16.735 -5.161 1.00 0.00 C ATOM 405 NZ LYS A 30 1.014 -18.003 -5.616 1.00 0.00 N ATOM 0 H LYS A 30 0.730 -11.930 -5.508 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.391 -13.716 -5.505 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.148 -13.922 -4.842 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.591 -13.512 -3.231 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.710 -15.479 -3.040 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.716 -15.759 -4.770 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.905 -15.756 -3.267 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.872 -17.171 -3.206 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.460 -15.951 -5.895 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.728 -16.868 -5.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.398 -18.270 -6.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.214 -18.757 -4.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.014 -17.869 -5.693 1.00 0.00 H new ATOM 419 N HIS A 31 -1.577 -11.484 -3.142 1.00 0.00 N ATOM 420 CA HIS A 31 -2.429 -10.948 -2.086 1.00 0.00 C ATOM 421 C HIS A 31 -3.558 -10.107 -2.673 1.00 0.00 C ATOM 422 O HIS A 31 -4.705 -10.192 -2.230 1.00 0.00 O ATOM 423 CB HIS A 31 -1.603 -10.106 -1.113 1.00 0.00 C ATOM 424 CG HIS A 31 -2.434 -9.259 -0.200 1.00 0.00 C ATOM 425 ND1 HIS A 31 -2.606 -9.540 1.139 1.00 0.00 N ATOM 426 CD2 HIS A 31 -3.141 -8.130 -0.439 1.00 0.00 C ATOM 427 CE1 HIS A 31 -3.384 -8.622 1.683 1.00 0.00 C ATOM 428 NE2 HIS A 31 -3.722 -7.754 0.747 1.00 0.00 N ATOM 0 H HIS A 31 -0.808 -10.872 -3.415 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.868 -11.787 -1.546 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.978 -10.767 -0.513 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.932 -9.462 -1.682 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.196 -10.333 1.632 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.231 -7.620 -1.386 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.692 -8.587 2.718 1.00 0.00 H new ATOM 436 N LEU A 32 -3.227 -9.295 -3.671 1.00 0.00 N ATOM 437 CA LEU A 32 -4.213 -8.437 -4.318 1.00 0.00 C ATOM 438 C LEU A 32 -5.442 -9.238 -4.735 1.00 0.00 C ATOM 439 O LEU A 32 -6.572 -8.762 -4.626 1.00 0.00 O ATOM 440 CB LEU A 32 -3.598 -7.752 -5.540 1.00 0.00 C ATOM 441 CG LEU A 32 -2.930 -6.400 -5.286 1.00 0.00 C ATOM 442 CD1 LEU A 32 -1.999 -6.041 -6.434 1.00 0.00 C ATOM 443 CD2 LEU A 32 -3.978 -5.315 -5.088 1.00 0.00 C ATOM 0 H LEU A 32 -2.283 -9.213 -4.050 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.524 -7.677 -3.601 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.858 -8.424 -5.975 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.380 -7.614 -6.286 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.338 -6.475 -4.374 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.533 -5.076 -6.236 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.227 -6.805 -6.529 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.569 -5.985 -7.361 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.484 -4.360 -4.909 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.598 -5.240 -5.981 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.604 -5.566 -4.232 1.00 0.00 H new ATOM 455 N ARG A 33 -5.213 -10.458 -5.211 1.00 0.00 N ATOM 456 CA ARG A 33 -6.302 -11.326 -5.644 1.00 0.00 C ATOM 457 C ARG A 33 -7.370 -11.439 -4.560 1.00 0.00 C ATOM 458 O ARG A 33 -8.555 -11.589 -4.856 1.00 0.00 O ATOM 459 CB ARG A 33 -5.766 -12.715 -5.994 1.00 0.00 C ATOM 460 CG ARG A 33 -5.181 -13.460 -4.805 1.00 0.00 C ATOM 461 CD ARG A 33 -6.237 -14.293 -4.095 1.00 0.00 C ATOM 462 NE ARG A 33 -5.682 -15.029 -2.962 1.00 0.00 N ATOM 463 CZ ARG A 33 -6.402 -15.826 -2.180 1.00 0.00 C ATOM 464 NH1 ARG A 33 -7.698 -15.989 -2.407 1.00 0.00 N ATOM 465 NH2 ARG A 33 -5.825 -16.463 -1.169 1.00 0.00 N ATOM 0 H ARG A 33 -4.284 -10.867 -5.307 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.755 -10.885 -6.532 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.573 -13.309 -6.423 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.000 -12.616 -6.763 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.372 -14.107 -5.142 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.747 -12.746 -4.105 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.039 -13.642 -3.747 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.680 -14.995 -4.801 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.688 -14.925 -2.760 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.145 -15.502 -3.184 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.248 -16.602 -1.805 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.828 -16.341 -0.992 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.379 -17.075 -0.569 1.00 0.00 H new ATOM 479 N SER A 34 -6.941 -11.368 -3.304 1.00 0.00 N ATOM 480 CA SER A 34 -7.859 -11.467 -2.175 1.00 0.00 C ATOM 481 C SER A 34 -8.994 -10.456 -2.309 1.00 0.00 C ATOM 482 O SER A 34 -10.039 -10.590 -1.670 1.00 0.00 O ATOM 483 CB SER A 34 -7.111 -11.240 -0.860 1.00 0.00 C ATOM 484 OG SER A 34 -7.952 -11.488 0.254 1.00 0.00 O ATOM 0 H SER A 34 -5.963 -11.242 -3.042 1.00 0.00 H new ATOM 0 HA SER A 34 -8.286 -12.470 -2.172 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.240 -11.894 -0.815 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.742 -10.215 -0.820 1.00 0.00 H new ATOM 0 HG SER A 34 -7.450 -11.338 1.082 1.00 0.00 H new ATOM 490 N HIS A 35 -8.782 -9.444 -3.144 1.00 0.00 N ATOM 491 CA HIS A 35 -9.787 -8.409 -3.362 1.00 0.00 C ATOM 492 C HIS A 35 -10.479 -8.600 -4.708 1.00 0.00 C ATOM 493 O HIS A 35 -11.635 -8.215 -4.882 1.00 0.00 O ATOM 494 CB HIS A 35 -9.145 -7.023 -3.298 1.00 0.00 C ATOM 495 CG HIS A 35 -8.349 -6.789 -2.051 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.886 -6.236 -0.908 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.048 -7.039 -1.771 1.00 0.00 C ATOM 498 CE1 HIS A 35 -7.950 -6.153 0.020 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.825 -6.634 -0.478 1.00 0.00 N ATOM 0 H HIS A 35 -7.924 -9.318 -3.681 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.535 -8.491 -2.573 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.496 -6.892 -4.164 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.926 -6.266 -3.368 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.855 -5.938 -0.796 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.321 -7.476 -2.440 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.082 -5.759 1.017 1.00 0.00 H new ATOM 507 N GLU A 36 -9.764 -9.196 -5.657 1.00 0.00 N ATOM 508 CA GLU A 36 -10.310 -9.436 -6.988 1.00 0.00 C ATOM 509 C GLU A 36 -11.400 -10.503 -6.944 1.00 0.00 C ATOM 510 O GLU A 36 -12.362 -10.454 -7.711 1.00 0.00 O ATOM 511 CB GLU A 36 -9.200 -9.864 -7.950 1.00 0.00 C ATOM 512 CG GLU A 36 -8.989 -11.368 -8.006 1.00 0.00 C ATOM 513 CD GLU A 36 -7.990 -11.777 -9.070 1.00 0.00 C ATOM 514 OE1 GLU A 36 -7.210 -10.910 -9.516 1.00 0.00 O ATOM 515 OE2 GLU A 36 -7.987 -12.965 -9.457 1.00 0.00 O ATOM 0 H GLU A 36 -8.806 -9.521 -5.529 1.00 0.00 H new ATOM 0 HA GLU A 36 -10.751 -8.505 -7.345 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.438 -9.502 -8.950 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.267 -9.386 -7.651 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.643 -11.719 -7.034 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.943 -11.858 -8.201 1.00 0.00 H new ATOM 522 N ARG A 37 -11.240 -11.467 -6.043 1.00 0.00 N ATOM 523 CA ARG A 37 -12.209 -12.547 -5.900 1.00 0.00 C ATOM 524 C ARG A 37 -13.379 -12.116 -5.021 1.00 0.00 C ATOM 525 O ARG A 37 -14.542 -12.284 -5.389 1.00 0.00 O ATOM 526 CB ARG A 37 -11.538 -13.786 -5.304 1.00 0.00 C ATOM 527 CG ARG A 37 -12.523 -14.831 -4.805 1.00 0.00 C ATOM 528 CD ARG A 37 -12.903 -14.590 -3.353 1.00 0.00 C ATOM 529 NE ARG A 37 -13.465 -15.785 -2.728 1.00 0.00 N ATOM 530 CZ ARG A 37 -13.508 -15.977 -1.415 1.00 0.00 C ATOM 531 NH1 ARG A 37 -13.025 -15.056 -0.591 1.00 0.00 N ATOM 532 NH2 ARG A 37 -14.035 -17.090 -0.922 1.00 0.00 N ATOM 0 H ARG A 37 -10.449 -11.522 -5.401 1.00 0.00 H new ATOM 0 HA ARG A 37 -12.593 -12.791 -6.891 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.893 -14.238 -6.058 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -10.897 -13.480 -4.478 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.420 -14.813 -5.425 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -12.085 -15.824 -4.908 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -12.022 -14.270 -2.796 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -13.627 -13.777 -3.298 1.00 0.00 H new ATOM 0 HE ARG A 37 -13.845 -16.512 -3.334 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -12.620 -14.198 -0.966 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -13.059 -15.206 0.417 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -14.408 -17.800 -1.552 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -14.067 -17.236 0.087 1.00 0.00 H new ATOM 546 N THR A 38 -13.063 -11.559 -3.856 1.00 0.00 N ATOM 547 CA THR A 38 -14.087 -11.105 -2.923 1.00 0.00 C ATOM 548 C THR A 38 -15.034 -10.112 -3.587 1.00 0.00 C ATOM 549 O THR A 38 -14.648 -9.392 -4.508 1.00 0.00 O ATOM 550 CB THR A 38 -13.462 -10.447 -1.679 1.00 0.00 C ATOM 551 OG1 THR A 38 -12.640 -11.393 -0.985 1.00 0.00 O ATOM 552 CG2 THR A 38 -14.541 -9.923 -0.743 1.00 0.00 C ATOM 0 H THR A 38 -12.106 -11.411 -3.536 1.00 0.00 H new ATOM 0 HA THR A 38 -14.647 -11.988 -2.615 1.00 0.00 H new ATOM 0 HB THR A 38 -12.850 -9.607 -2.009 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.696 -11.198 -1.162 1.00 0.00 H new ATOM 0 HG21 THR A 38 -14.075 -9.463 0.128 1.00 0.00 H new ATOM 0 HG22 THR A 38 -15.147 -9.182 -1.265 1.00 0.00 H new ATOM 0 HG23 THR A 38 -15.176 -10.749 -0.421 1.00 0.00 H new ATOM 560 N ASP A 39 -16.276 -10.079 -3.115 1.00 0.00 N ATOM 561 CA ASP A 39 -17.278 -9.173 -3.662 1.00 0.00 C ATOM 562 C ASP A 39 -17.280 -7.846 -2.909 1.00 0.00 C ATOM 563 O ASP A 39 -17.219 -7.802 -1.680 1.00 0.00 O ATOM 564 CB ASP A 39 -18.666 -9.813 -3.596 1.00 0.00 C ATOM 565 CG ASP A 39 -18.937 -10.470 -2.257 1.00 0.00 C ATOM 566 OD1 ASP A 39 -18.597 -11.661 -2.101 1.00 0.00 O ATOM 567 OD2 ASP A 39 -19.491 -9.793 -1.365 1.00 0.00 O ATOM 0 H ASP A 39 -16.612 -10.670 -2.355 1.00 0.00 H new ATOM 0 HA ASP A 39 -17.025 -8.978 -4.704 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -19.423 -9.052 -3.784 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -18.758 -10.557 -4.388 1.00 0.00 H new ATOM 572 N PRO A 40 -17.350 -6.738 -3.661 1.00 0.00 N ATOM 573 CA PRO A 40 -17.361 -5.390 -3.086 1.00 0.00 C ATOM 574 C PRO A 40 -18.658 -5.086 -2.344 1.00 0.00 C ATOM 575 O PRO A 40 -19.510 -5.960 -2.181 1.00 0.00 O ATOM 576 CB PRO A 40 -17.220 -4.481 -4.310 1.00 0.00 C ATOM 577 CG PRO A 40 -17.761 -5.284 -5.442 1.00 0.00 C ATOM 578 CD PRO A 40 -17.425 -6.716 -5.132 1.00 0.00 C ATOM 0 HA PRO A 40 -16.572 -5.257 -2.345 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -17.778 -3.553 -4.181 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -16.179 -4.206 -4.481 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -18.838 -5.148 -5.537 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -17.316 -4.975 -6.388 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -18.189 -7.398 -5.506 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -16.481 -7.015 -5.587 1.00 0.00 H new ATOM 586 N SER A 41 -18.802 -3.843 -1.897 1.00 0.00 N ATOM 587 CA SER A 41 -19.995 -3.425 -1.170 1.00 0.00 C ATOM 588 C SER A 41 -19.967 -1.925 -0.896 1.00 0.00 C ATOM 589 O SER A 41 -19.044 -1.415 -0.262 1.00 0.00 O ATOM 590 CB SER A 41 -20.108 -4.193 0.149 1.00 0.00 C ATOM 591 OG SER A 41 -19.106 -3.787 1.064 1.00 0.00 O ATOM 0 H SER A 41 -18.107 -3.107 -2.025 1.00 0.00 H new ATOM 0 HA SER A 41 -20.864 -3.647 -1.789 1.00 0.00 H new ATOM 0 HB2 SER A 41 -21.093 -4.027 0.586 1.00 0.00 H new ATOM 0 HB3 SER A 41 -20.019 -5.263 -0.041 1.00 0.00 H new ATOM 0 HG SER A 41 -18.753 -2.913 0.796 1.00 0.00 H new ATOM 597 N GLY A 42 -20.987 -1.222 -1.380 1.00 0.00 N ATOM 598 CA GLY A 42 -21.061 0.213 -1.179 1.00 0.00 C ATOM 599 C GLY A 42 -21.589 0.580 0.194 1.00 0.00 C ATOM 600 O GLY A 42 -22.012 -0.278 0.969 1.00 0.00 O ATOM 0 H GLY A 42 -21.763 -1.621 -1.908 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -20.070 0.647 -1.312 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -21.705 0.651 -1.942 1.00 0.00 H new ATOM 604 N PRO A 43 -21.568 1.882 0.512 1.00 0.00 N ATOM 605 CA PRO A 43 -22.044 2.390 1.802 1.00 0.00 C ATOM 606 C PRO A 43 -23.558 2.279 1.946 1.00 0.00 C ATOM 607 O PRO A 43 -24.062 1.848 2.982 1.00 0.00 O ATOM 608 CB PRO A 43 -21.614 3.859 1.786 1.00 0.00 C ATOM 609 CG PRO A 43 -21.524 4.211 0.341 1.00 0.00 C ATOM 610 CD PRO A 43 -21.077 2.960 -0.363 1.00 0.00 C ATOM 0 HA PRO A 43 -21.637 1.822 2.639 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -22.338 4.489 2.303 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -20.656 3.997 2.288 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -22.488 4.549 -0.039 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -20.815 5.023 0.181 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -21.501 2.889 -1.365 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -19.993 2.926 -0.473 1.00 0.00 H new ATOM 618 N SER A 44 -24.277 2.672 0.899 1.00 0.00 N ATOM 619 CA SER A 44 -25.734 2.620 0.910 1.00 0.00 C ATOM 620 C SER A 44 -26.279 2.949 2.297 1.00 0.00 C ATOM 621 O SER A 44 -27.204 2.299 2.783 1.00 0.00 O ATOM 622 CB SER A 44 -26.219 1.235 0.475 1.00 0.00 C ATOM 623 OG SER A 44 -25.922 0.259 1.458 1.00 0.00 O ATOM 0 H SER A 44 -23.874 3.030 0.033 1.00 0.00 H new ATOM 0 HA SER A 44 -26.105 3.365 0.206 1.00 0.00 H new ATOM 0 HB2 SER A 44 -27.294 1.262 0.298 1.00 0.00 H new ATOM 0 HB3 SER A 44 -25.747 0.961 -0.469 1.00 0.00 H new ATOM 0 HG SER A 44 -26.243 -0.617 1.157 1.00 0.00 H new ATOM 629 N SER A 45 -25.698 3.965 2.928 1.00 0.00 N ATOM 630 CA SER A 45 -26.122 4.380 4.260 1.00 0.00 C ATOM 631 C SER A 45 -27.635 4.258 4.411 1.00 0.00 C ATOM 632 O SER A 45 -28.396 4.916 3.704 1.00 0.00 O ATOM 633 CB SER A 45 -25.685 5.821 4.531 1.00 0.00 C ATOM 634 OG SER A 45 -26.343 6.725 3.660 1.00 0.00 O ATOM 0 H SER A 45 -24.933 4.515 2.538 1.00 0.00 H new ATOM 0 HA SER A 45 -25.648 3.721 4.987 1.00 0.00 H new ATOM 0 HB2 SER A 45 -25.905 6.083 5.566 1.00 0.00 H new ATOM 0 HB3 SER A 45 -24.606 5.908 4.403 1.00 0.00 H new ATOM 0 HG SER A 45 -27.167 6.314 3.324 1.00 0.00 H new ATOM 640 N GLY A 46 -28.064 3.409 5.341 1.00 0.00 N ATOM 641 CA GLY A 46 -29.484 3.215 5.569 1.00 0.00 C ATOM 642 C GLY A 46 -30.110 4.363 6.336 1.00 0.00 C ATOM 643 O GLY A 46 -30.975 5.046 5.791 1.00 0.00 O ATOM 0 H GLY A 46 -27.454 2.853 5.940 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -29.991 3.103 4.610 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -29.637 2.287 6.121 1.00 0.00 H new TER 647 GLY A 46 HETATM 648 ZN ZN A 201 -4.762 -5.729 0.106 1.00 0.00 ZN