USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 316 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 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 27:sc= 1.13 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+ 138:sc= -1.12 (180deg=-3.45!) USER MOD Single : A 17 THR OG1 : rot 94:sc= 0.0035 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.12 X(o=-0.12,f=-0.0068) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -2.31! C(o=-2.3!,f=-5.3!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -161:sc= 0 (180deg=-0.322) USER MOD Single : A 36 THR OG1 : rot -85:sc= 1.18 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.458 -22.515 7.549 1.00 0.00 N ATOM 2 CA GLY A 1 1.161 -21.962 7.896 1.00 0.00 C ATOM 3 C GLY A 1 0.125 -22.194 6.814 1.00 0.00 C ATOM 4 O GLY A 1 0.138 -21.528 5.779 1.00 0.00 O ATOM 0 H1 GLY A 1 3.131 -22.331 8.320 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.370 -23.541 7.404 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.803 -22.070 6.675 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.816 -22.410 8.828 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.262 -20.892 8.075 1.00 0.00 H new ATOM 8 N SER A 2 -0.776 -23.142 7.053 1.00 0.00 N ATOM 9 CA SER A 2 -1.821 -23.464 6.089 1.00 0.00 C ATOM 10 C SER A 2 -2.632 -22.222 5.733 1.00 0.00 C ATOM 11 O SER A 2 -3.394 -21.708 6.552 1.00 0.00 O ATOM 12 CB SER A 2 -2.745 -24.547 6.650 1.00 0.00 C ATOM 13 OG SER A 2 -3.693 -24.960 5.680 1.00 0.00 O ATOM 0 H SER A 2 -0.803 -23.700 7.906 1.00 0.00 H new ATOM 0 HA SER A 2 -1.344 -23.837 5.183 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.153 -25.404 6.973 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.263 -24.167 7.531 1.00 0.00 H new ATOM 0 HG SER A 2 -4.271 -25.653 6.062 1.00 0.00 H new ATOM 19 N SER A 3 -2.462 -21.745 4.504 1.00 0.00 N ATOM 20 CA SER A 3 -3.175 -20.561 4.038 1.00 0.00 C ATOM 21 C SER A 3 -3.538 -20.690 2.562 1.00 0.00 C ATOM 22 O SER A 3 -2.768 -21.228 1.767 1.00 0.00 O ATOM 23 CB SER A 3 -2.324 -19.308 4.258 1.00 0.00 C ATOM 24 OG SER A 3 -1.128 -19.365 3.501 1.00 0.00 O ATOM 0 H SER A 3 -1.837 -22.160 3.813 1.00 0.00 H new ATOM 0 HA SER A 3 -4.096 -20.472 4.614 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.895 -18.423 3.976 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.084 -19.209 5.317 1.00 0.00 H new ATOM 0 HG SER A 3 -0.603 -18.553 3.658 1.00 0.00 H new ATOM 30 N GLY A 4 -4.717 -20.192 2.203 1.00 0.00 N ATOM 31 CA GLY A 4 -5.163 -20.262 0.823 1.00 0.00 C ATOM 32 C GLY A 4 -5.586 -18.911 0.282 1.00 0.00 C ATOM 33 O GLY A 4 -6.056 -18.054 1.030 1.00 0.00 O ATOM 0 H GLY A 4 -5.371 -19.741 2.843 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.360 -20.662 0.205 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.999 -20.958 0.749 1.00 0.00 H new ATOM 37 N SER A 5 -5.419 -18.719 -1.023 1.00 0.00 N ATOM 38 CA SER A 5 -5.782 -17.460 -1.663 1.00 0.00 C ATOM 39 C SER A 5 -5.901 -17.634 -3.174 1.00 0.00 C ATOM 40 O SER A 5 -4.900 -17.802 -3.871 1.00 0.00 O ATOM 41 CB SER A 5 -4.745 -16.382 -1.342 1.00 0.00 C ATOM 42 OG SER A 5 -4.993 -15.797 -0.075 1.00 0.00 O ATOM 0 H SER A 5 -5.035 -19.419 -1.657 1.00 0.00 H new ATOM 0 HA SER A 5 -6.751 -17.149 -1.273 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.746 -16.818 -1.355 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.767 -15.611 -2.112 1.00 0.00 H new ATOM 0 HG SER A 5 -5.456 -16.443 0.498 1.00 0.00 H new ATOM 48 N SER A 6 -7.132 -17.592 -3.674 1.00 0.00 N ATOM 49 CA SER A 6 -7.383 -17.749 -5.101 1.00 0.00 C ATOM 50 C SER A 6 -6.740 -16.614 -5.894 1.00 0.00 C ATOM 51 O SER A 6 -6.031 -16.849 -6.871 1.00 0.00 O ATOM 52 CB SER A 6 -8.888 -17.788 -5.375 1.00 0.00 C ATOM 53 OG SER A 6 -9.404 -19.096 -5.202 1.00 0.00 O ATOM 0 H SER A 6 -7.971 -17.450 -3.111 1.00 0.00 H new ATOM 0 HA SER A 6 -6.938 -18.691 -5.421 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.401 -17.100 -4.703 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.085 -17.448 -6.392 1.00 0.00 H new ATOM 0 HG SER A 6 -10.367 -19.094 -5.381 1.00 0.00 H new ATOM 59 N GLY A 7 -6.995 -15.382 -5.464 1.00 0.00 N ATOM 60 CA GLY A 7 -6.435 -14.229 -6.143 1.00 0.00 C ATOM 61 C GLY A 7 -5.032 -13.902 -5.670 1.00 0.00 C ATOM 62 O GLY A 7 -4.288 -14.788 -5.249 1.00 0.00 O ATOM 0 H GLY A 7 -7.579 -15.162 -4.657 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.419 -14.416 -7.217 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.081 -13.366 -5.980 1.00 0.00 H new ATOM 66 N THR A 8 -4.668 -12.625 -5.741 1.00 0.00 N ATOM 67 CA THR A 8 -3.345 -12.183 -5.319 1.00 0.00 C ATOM 68 C THR A 8 -3.436 -11.220 -4.141 1.00 0.00 C ATOM 69 O THR A 8 -2.606 -11.255 -3.233 1.00 0.00 O ATOM 70 CB THR A 8 -2.588 -11.497 -6.471 1.00 0.00 C ATOM 71 OG1 THR A 8 -1.296 -11.071 -6.024 1.00 0.00 O ATOM 72 CG2 THR A 8 -3.368 -10.301 -6.995 1.00 0.00 C ATOM 0 H THR A 8 -5.271 -11.879 -6.087 1.00 0.00 H new ATOM 0 HA THR A 8 -2.797 -13.074 -5.014 1.00 0.00 H new ATOM 0 HB THR A 8 -2.472 -12.218 -7.280 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.821 -10.637 -6.763 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.813 -9.833 -7.808 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.339 -10.633 -7.362 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.511 -9.579 -6.191 1.00 0.00 H new ATOM 80 N ALA A 9 -4.450 -10.362 -4.162 1.00 0.00 N ATOM 81 CA ALA A 9 -4.651 -9.391 -3.094 1.00 0.00 C ATOM 82 C ALA A 9 -6.125 -9.287 -2.716 1.00 0.00 C ATOM 83 O ALA A 9 -6.953 -8.866 -3.523 1.00 0.00 O ATOM 84 CB ALA A 9 -4.114 -8.029 -3.510 1.00 0.00 C ATOM 0 H ALA A 9 -5.145 -10.320 -4.907 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.101 -9.734 -2.218 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.271 -7.314 -2.703 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.048 -8.108 -3.723 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.638 -7.689 -4.403 1.00 0.00 H new ATOM 90 N GLU A 10 -6.445 -9.674 -1.485 1.00 0.00 N ATOM 91 CA GLU A 10 -7.820 -9.625 -1.003 1.00 0.00 C ATOM 92 C GLU A 10 -8.544 -8.397 -1.545 1.00 0.00 C ATOM 93 O GLU A 10 -9.766 -8.398 -1.696 1.00 0.00 O ATOM 94 CB GLU A 10 -7.847 -9.613 0.527 1.00 0.00 C ATOM 95 CG GLU A 10 -6.763 -8.748 1.148 1.00 0.00 C ATOM 96 CD GLU A 10 -6.446 -9.145 2.577 1.00 0.00 C ATOM 97 OE1 GLU A 10 -7.388 -9.498 3.316 1.00 0.00 O ATOM 98 OE2 GLU A 10 -5.257 -9.103 2.955 1.00 0.00 O ATOM 0 H GLU A 10 -5.771 -10.025 -0.804 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.335 -10.516 -1.362 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.821 -9.256 0.862 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.739 -10.634 0.892 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.857 -8.819 0.546 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.079 -7.705 1.126 1.00 0.00 H new ATOM 105 N LYS A 11 -7.781 -7.349 -1.836 1.00 0.00 N ATOM 106 CA LYS A 11 -8.347 -6.112 -2.363 1.00 0.00 C ATOM 107 C LYS A 11 -7.813 -5.822 -3.762 1.00 0.00 C ATOM 108 O LYS A 11 -6.710 -6.227 -4.128 1.00 0.00 O ATOM 109 CB LYS A 11 -8.026 -4.942 -1.430 1.00 0.00 C ATOM 110 CG LYS A 11 -8.389 -5.205 0.022 1.00 0.00 C ATOM 111 CD LYS A 11 -9.848 -5.601 0.169 1.00 0.00 C ATOM 112 CE LYS A 11 -10.759 -4.677 -0.624 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.174 -4.767 -0.167 1.00 0.00 N ATOM 0 H LYS A 11 -6.768 -7.331 -1.716 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.428 -6.234 -2.424 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.961 -4.718 -1.495 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.560 -4.056 -1.775 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.754 -5.997 0.419 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.192 -4.312 0.615 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.984 -6.627 -0.172 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.129 -5.575 1.222 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.410 -3.649 -0.524 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.702 -4.932 -1.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.587 -3.813 -0.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.718 -5.351 -0.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.207 -5.199 0.778 1.00 0.00 H new ATOM 127 N PRO A 12 -8.612 -5.102 -4.563 1.00 0.00 N ATOM 128 CA PRO A 12 -8.239 -4.739 -5.934 1.00 0.00 C ATOM 129 C PRO A 12 -7.110 -3.715 -5.976 1.00 0.00 C ATOM 130 O PRO A 12 -6.390 -3.611 -6.969 1.00 0.00 O ATOM 131 CB PRO A 12 -9.527 -4.140 -6.505 1.00 0.00 C ATOM 132 CG PRO A 12 -10.273 -3.642 -5.316 1.00 0.00 C ATOM 133 CD PRO A 12 -9.941 -4.586 -4.193 1.00 0.00 C ATOM 0 HA PRO A 12 -7.866 -5.596 -6.495 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.312 -3.332 -7.204 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.104 -4.888 -7.050 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.977 -2.622 -5.069 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.346 -3.625 -5.507 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.920 -4.074 -3.231 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.675 -5.388 -4.112 1.00 0.00 H new ATOM 141 N PHE A 13 -6.961 -2.962 -4.892 1.00 0.00 N ATOM 142 CA PHE A 13 -5.919 -1.945 -4.805 1.00 0.00 C ATOM 143 C PHE A 13 -4.701 -2.476 -4.055 1.00 0.00 C ATOM 144 O PHE A 13 -4.833 -3.123 -3.016 1.00 0.00 O ATOM 145 CB PHE A 13 -6.455 -0.693 -4.109 1.00 0.00 C ATOM 146 CG PHE A 13 -7.819 -0.279 -4.585 1.00 0.00 C ATOM 147 CD1 PHE A 13 -7.959 0.588 -5.656 1.00 0.00 C ATOM 148 CD2 PHE A 13 -8.959 -0.757 -3.960 1.00 0.00 C ATOM 149 CE1 PHE A 13 -9.212 0.970 -6.097 1.00 0.00 C ATOM 150 CE2 PHE A 13 -10.215 -0.379 -4.397 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.341 0.487 -5.466 1.00 0.00 C ATOM 0 H PHE A 13 -7.548 -3.036 -4.061 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.614 -1.686 -5.819 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.493 -0.873 -3.035 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.758 0.129 -4.270 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.079 0.970 -6.152 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.866 -1.432 -3.122 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.308 1.646 -6.934 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.097 -0.760 -3.903 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.321 0.786 -5.808 1.00 0.00 H new ATOM 161 N ARG A 14 -3.517 -2.198 -4.590 1.00 0.00 N ATOM 162 CA ARG A 14 -2.275 -2.649 -3.972 1.00 0.00 C ATOM 163 C ARG A 14 -1.135 -1.681 -4.274 1.00 0.00 C ATOM 164 O ARG A 14 -1.004 -1.190 -5.396 1.00 0.00 O ATOM 165 CB ARG A 14 -1.914 -4.051 -4.469 1.00 0.00 C ATOM 166 CG ARG A 14 -0.781 -4.699 -3.689 1.00 0.00 C ATOM 167 CD ARG A 14 -0.318 -5.988 -4.350 1.00 0.00 C ATOM 168 NE ARG A 14 0.181 -5.761 -5.704 1.00 0.00 N ATOM 169 CZ ARG A 14 0.944 -6.628 -6.361 1.00 0.00 C ATOM 170 NH1 ARG A 14 1.294 -7.773 -5.791 1.00 0.00 N ATOM 171 NH2 ARG A 14 1.358 -6.349 -7.590 1.00 0.00 N ATOM 0 H ARG A 14 -3.391 -1.663 -5.449 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.425 -2.681 -2.893 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.797 -4.688 -4.408 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.634 -3.994 -5.521 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.056 -4.005 -3.616 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.111 -4.908 -2.671 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.467 -6.443 -3.746 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.146 -6.696 -4.383 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.070 -4.889 -6.171 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.977 -7.990 -4.846 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.880 -8.437 -6.298 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.091 -5.469 -8.031 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.944 -7.015 -8.094 1.00 0.00 H new ATOM 185 N CYS A 15 -0.313 -1.411 -3.266 1.00 0.00 N ATOM 186 CA CYS A 15 0.816 -0.501 -3.422 1.00 0.00 C ATOM 187 C CYS A 15 2.058 -1.252 -3.892 1.00 0.00 C ATOM 188 O CYS A 15 2.565 -2.132 -3.196 1.00 0.00 O ATOM 189 CB CYS A 15 1.108 0.214 -2.101 1.00 0.00 C ATOM 190 SG CYS A 15 2.579 1.288 -2.146 1.00 0.00 S ATOM 0 H CYS A 15 -0.407 -1.809 -2.332 1.00 0.00 H new ATOM 0 HA CYS A 15 0.553 0.239 -4.177 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.241 0.815 -1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.240 -0.532 -1.318 1.00 0.00 H new ATOM 195 N ASP A 16 2.544 -0.897 -5.077 1.00 0.00 N ATOM 196 CA ASP A 16 3.727 -1.535 -5.640 1.00 0.00 C ATOM 197 C ASP A 16 5.001 -0.918 -5.071 1.00 0.00 C ATOM 198 O ASP A 16 5.978 -0.708 -5.790 1.00 0.00 O ATOM 199 CB ASP A 16 3.723 -1.411 -7.165 1.00 0.00 C ATOM 200 CG ASP A 16 3.800 0.030 -7.629 1.00 0.00 C ATOM 201 OD1 ASP A 16 3.197 0.900 -6.966 1.00 0.00 O ATOM 202 OD2 ASP A 16 4.465 0.288 -8.653 1.00 0.00 O ATOM 0 H ASP A 16 2.136 -0.171 -5.666 1.00 0.00 H new ATOM 0 HA ASP A 16 3.703 -2.590 -5.369 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.567 -1.967 -7.574 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.817 -1.869 -7.561 1.00 0.00 H new ATOM 207 N THR A 17 4.983 -0.627 -3.774 1.00 0.00 N ATOM 208 CA THR A 17 6.134 -0.031 -3.108 1.00 0.00 C ATOM 209 C THR A 17 6.430 -0.733 -1.787 1.00 0.00 C ATOM 210 O THR A 17 7.533 -1.235 -1.573 1.00 0.00 O ATOM 211 CB THR A 17 5.914 1.470 -2.841 1.00 0.00 C ATOM 212 OG1 THR A 17 5.429 2.113 -4.025 1.00 0.00 O ATOM 213 CG2 THR A 17 7.206 2.135 -2.390 1.00 0.00 C ATOM 0 H THR A 17 4.183 -0.795 -3.164 1.00 0.00 H new ATOM 0 HA THR A 17 6.985 -0.152 -3.779 1.00 0.00 H new ATOM 0 HB THR A 17 5.176 1.570 -2.046 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.449 2.136 -4.007 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.026 3.194 -2.208 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.557 1.663 -1.472 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.963 2.024 -3.167 1.00 0.00 H new ATOM 221 N CYS A 18 5.437 -0.765 -0.905 1.00 0.00 N ATOM 222 CA CYS A 18 5.590 -1.405 0.396 1.00 0.00 C ATOM 223 C CYS A 18 4.680 -2.625 0.512 1.00 0.00 C ATOM 224 O CYS A 18 4.317 -3.039 1.613 1.00 0.00 O ATOM 225 CB CYS A 18 5.276 -0.412 1.517 1.00 0.00 C ATOM 226 SG CYS A 18 3.606 0.308 1.426 1.00 0.00 S ATOM 0 H CYS A 18 4.517 -0.355 -1.068 1.00 0.00 H new ATOM 0 HA CYS A 18 6.625 -1.735 0.492 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.391 -0.916 2.477 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.009 0.394 1.490 1.00 0.00 H new ATOM 231 N ASP A 19 4.314 -3.194 -0.631 1.00 0.00 N ATOM 232 CA ASP A 19 3.448 -4.366 -0.659 1.00 0.00 C ATOM 233 C ASP A 19 2.229 -4.163 0.236 1.00 0.00 C ATOM 234 O ASP A 19 1.946 -4.978 1.114 1.00 0.00 O ATOM 235 CB ASP A 19 4.220 -5.609 -0.213 1.00 0.00 C ATOM 236 CG ASP A 19 4.638 -5.540 1.242 1.00 0.00 C ATOM 237 OD1 ASP A 19 5.731 -5.004 1.522 1.00 0.00 O ATOM 238 OD2 ASP A 19 3.872 -6.021 2.102 1.00 0.00 O ATOM 0 H ASP A 19 4.604 -2.862 -1.551 1.00 0.00 H new ATOM 0 HA ASP A 19 3.105 -4.508 -1.684 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.601 -6.493 -0.369 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.106 -5.726 -0.837 1.00 0.00 H new ATOM 243 N LYS A 20 1.510 -3.068 0.007 1.00 0.00 N ATOM 244 CA LYS A 20 0.321 -2.756 0.791 1.00 0.00 C ATOM 245 C LYS A 20 -0.940 -2.896 -0.054 1.00 0.00 C ATOM 246 O LYS A 20 -0.869 -3.176 -1.251 1.00 0.00 O ATOM 247 CB LYS A 20 0.416 -1.336 1.355 1.00 0.00 C ATOM 248 CG LYS A 20 1.031 -1.272 2.742 1.00 0.00 C ATOM 249 CD LYS A 20 0.749 0.060 3.416 1.00 0.00 C ATOM 250 CE LYS A 20 1.751 0.347 4.525 1.00 0.00 C ATOM 251 NZ LYS A 20 1.557 -0.556 5.693 1.00 0.00 N ATOM 0 H LYS A 20 1.731 -2.382 -0.715 1.00 0.00 H new ATOM 0 HA LYS A 20 0.264 -3.465 1.617 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.008 -0.723 0.676 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.582 -0.900 1.389 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.635 -2.082 3.354 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.108 -1.424 2.671 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.786 0.859 2.675 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.260 0.054 3.828 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.764 0.230 4.139 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.650 1.384 4.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.258 -0.330 6.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.599 -0.426 6.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.678 -1.544 5.392 1.00 0.00 H new ATOM 265 N SER A 21 -2.094 -2.697 0.575 1.00 0.00 N ATOM 266 CA SER A 21 -3.372 -2.803 -0.119 1.00 0.00 C ATOM 267 C SER A 21 -4.447 -1.987 0.593 1.00 0.00 C ATOM 268 O SER A 21 -4.438 -1.862 1.817 1.00 0.00 O ATOM 269 CB SER A 21 -3.805 -4.267 -0.213 1.00 0.00 C ATOM 270 OG SER A 21 -3.637 -4.929 1.028 1.00 0.00 O ATOM 0 H SER A 21 -2.170 -2.461 1.564 1.00 0.00 H new ATOM 0 HA SER A 21 -3.245 -2.404 -1.125 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.850 -4.322 -0.519 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.221 -4.774 -0.981 1.00 0.00 H new ATOM 0 HG SER A 21 -3.922 -5.863 0.942 1.00 0.00 H new ATOM 276 N PHE A 22 -5.373 -1.435 -0.184 1.00 0.00 N ATOM 277 CA PHE A 22 -6.455 -0.630 0.371 1.00 0.00 C ATOM 278 C PHE A 22 -7.801 -1.057 -0.206 1.00 0.00 C ATOM 279 O PHE A 22 -7.865 -1.893 -1.107 1.00 0.00 O ATOM 280 CB PHE A 22 -6.213 0.854 0.086 1.00 0.00 C ATOM 281 CG PHE A 22 -4.908 1.364 0.627 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.704 0.896 0.125 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.885 2.311 1.638 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.502 1.363 0.623 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.686 2.782 2.140 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.493 2.308 1.630 1.00 0.00 C ATOM 0 H PHE A 22 -5.396 -1.530 -1.199 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.475 -0.787 1.449 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.239 1.018 -0.991 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.028 1.436 0.517 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.705 0.158 -0.664 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.815 2.686 2.039 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.570 0.989 0.225 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.682 3.519 2.929 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.555 2.676 2.018 1.00 0.00 H new ATOM 296 N ARG A 23 -8.875 -0.477 0.321 1.00 0.00 N ATOM 297 CA ARG A 23 -10.220 -0.799 -0.139 1.00 0.00 C ATOM 298 C ARG A 23 -10.783 0.326 -1.003 1.00 0.00 C ATOM 299 O ARG A 23 -11.559 0.083 -1.926 1.00 0.00 O ATOM 300 CB ARG A 23 -11.144 -1.050 1.055 1.00 0.00 C ATOM 301 CG ARG A 23 -10.653 -2.148 1.984 1.00 0.00 C ATOM 302 CD ARG A 23 -11.662 -2.441 3.083 1.00 0.00 C ATOM 303 NE ARG A 23 -12.725 -3.333 2.626 1.00 0.00 N ATOM 304 CZ ARG A 23 -13.778 -3.662 3.366 1.00 0.00 C ATOM 305 NH1 ARG A 23 -13.908 -3.174 4.592 1.00 0.00 N ATOM 306 NH2 ARG A 23 -14.703 -4.480 2.880 1.00 0.00 N ATOM 0 H ARG A 23 -8.839 0.218 1.067 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.163 -1.705 -0.743 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.250 -0.126 1.623 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.136 -1.313 0.687 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.466 -3.055 1.410 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.704 -1.851 2.430 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.151 -2.892 3.934 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.099 -1.506 3.433 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.655 -3.725 1.687 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -13.199 -2.545 4.968 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -14.717 -3.428 5.159 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.606 -4.857 1.937 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -15.511 -4.732 3.449 1.00 0.00 H new ATOM 320 N GLN A 24 -10.385 1.557 -0.695 1.00 0.00 N ATOM 321 CA GLN A 24 -10.851 2.719 -1.443 1.00 0.00 C ATOM 322 C GLN A 24 -9.767 3.229 -2.387 1.00 0.00 C ATOM 323 O GLN A 24 -8.626 3.446 -1.978 1.00 0.00 O ATOM 324 CB GLN A 24 -11.275 3.832 -0.484 1.00 0.00 C ATOM 325 CG GLN A 24 -12.016 3.329 0.744 1.00 0.00 C ATOM 326 CD GLN A 24 -13.498 3.135 0.491 1.00 0.00 C ATOM 327 OE1 GLN A 24 -14.030 2.037 0.659 1.00 0.00 O ATOM 328 NE2 GLN A 24 -14.175 4.203 0.086 1.00 0.00 N ATOM 0 H GLN A 24 -9.742 1.775 0.066 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.712 2.415 -2.039 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.389 4.381 -0.164 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.911 4.537 -1.018 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.579 2.384 1.066 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.880 4.037 1.561 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.694 5.094 -0.040 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.176 4.133 -0.099 1.00 0.00 H new ATOM 337 N ARG A 25 -10.131 3.418 -3.651 1.00 0.00 N ATOM 338 CA ARG A 25 -9.189 3.901 -4.653 1.00 0.00 C ATOM 339 C ARG A 25 -8.534 5.203 -4.200 1.00 0.00 C ATOM 340 O ARG A 25 -7.404 5.506 -4.582 1.00 0.00 O ATOM 341 CB ARG A 25 -9.899 4.113 -5.991 1.00 0.00 C ATOM 342 CG ARG A 25 -8.949 4.328 -7.158 1.00 0.00 C ATOM 343 CD ARG A 25 -9.705 4.547 -8.459 1.00 0.00 C ATOM 344 NE ARG A 25 -10.199 5.916 -8.581 1.00 0.00 N ATOM 345 CZ ARG A 25 -10.548 6.471 -9.737 1.00 0.00 C ATOM 346 NH1 ARG A 25 -10.460 5.777 -10.863 1.00 0.00 N ATOM 347 NH2 ARG A 25 -10.989 7.722 -9.767 1.00 0.00 N ATOM 0 H ARG A 25 -11.071 3.244 -4.005 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.411 3.147 -4.778 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.528 3.247 -6.200 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.561 4.975 -5.909 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.313 5.190 -6.956 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.293 3.463 -7.258 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.051 4.321 -9.301 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.544 3.853 -8.512 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.281 6.477 -7.733 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.124 4.814 -10.844 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.729 6.206 -11.749 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.060 8.258 -8.902 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.257 8.147 -10.655 1.00 0.00 H new ATOM 361 N SER A 26 -9.253 5.969 -3.386 1.00 0.00 N ATOM 362 CA SER A 26 -8.744 7.241 -2.885 1.00 0.00 C ATOM 363 C SER A 26 -7.753 7.018 -1.746 1.00 0.00 C ATOM 364 O SER A 26 -6.973 7.907 -1.405 1.00 0.00 O ATOM 365 CB SER A 26 -9.898 8.124 -2.407 1.00 0.00 C ATOM 366 OG SER A 26 -9.423 9.373 -1.936 1.00 0.00 O ATOM 0 H SER A 26 -10.190 5.731 -3.059 1.00 0.00 H new ATOM 0 HA SER A 26 -8.226 7.744 -3.701 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.601 8.284 -3.225 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.444 7.616 -1.612 1.00 0.00 H new ATOM 0 HG SER A 26 -10.180 9.919 -1.638 1.00 0.00 H new ATOM 372 N ALA A 27 -7.792 5.825 -1.161 1.00 0.00 N ATOM 373 CA ALA A 27 -6.897 5.484 -0.062 1.00 0.00 C ATOM 374 C ALA A 27 -5.538 5.029 -0.582 1.00 0.00 C ATOM 375 O ALA A 27 -4.508 5.266 0.052 1.00 0.00 O ATOM 376 CB ALA A 27 -7.520 4.404 0.809 1.00 0.00 C ATOM 0 H ALA A 27 -8.434 5.079 -1.430 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.744 6.379 0.541 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.841 4.159 1.626 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.464 4.765 1.218 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.702 3.513 0.209 1.00 0.00 H new ATOM 382 N LEU A 28 -5.541 4.374 -1.737 1.00 0.00 N ATOM 383 CA LEU A 28 -4.307 3.884 -2.342 1.00 0.00 C ATOM 384 C LEU A 28 -3.686 4.944 -3.246 1.00 0.00 C ATOM 385 O LEU A 28 -2.492 5.228 -3.157 1.00 0.00 O ATOM 386 CB LEU A 28 -4.579 2.610 -3.144 1.00 0.00 C ATOM 387 CG LEU A 28 -3.582 2.292 -4.259 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.449 1.426 -3.731 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.283 1.606 -5.422 1.00 0.00 C ATOM 0 H LEU A 28 -6.384 4.170 -2.274 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.604 3.658 -1.541 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.601 1.767 -2.453 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.573 2.687 -3.584 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.158 3.229 -4.619 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.749 1.210 -4.539 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.929 1.955 -2.932 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.855 0.492 -3.343 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.558 1.387 -6.206 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.736 0.676 -5.077 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.058 2.262 -5.818 1.00 0.00 H new ATOM 401 N ASN A 29 -4.505 5.528 -4.115 1.00 0.00 N ATOM 402 CA ASN A 29 -4.037 6.558 -5.035 1.00 0.00 C ATOM 403 C ASN A 29 -3.309 7.669 -4.282 1.00 0.00 C ATOM 404 O ASN A 29 -2.439 8.340 -4.836 1.00 0.00 O ATOM 405 CB ASN A 29 -5.212 7.144 -5.819 1.00 0.00 C ATOM 406 CG ASN A 29 -5.535 6.339 -7.064 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.741 5.505 -7.500 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.705 6.585 -7.641 1.00 0.00 N ATOM 0 H ASN A 29 -5.497 5.305 -4.201 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.338 6.096 -5.733 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.091 7.182 -5.176 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.980 8.170 -6.103 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.977 6.074 -8.481 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.332 7.285 -7.245 1.00 0.00 H new ATOM 415 N SER A 30 -3.673 7.855 -3.018 1.00 0.00 N ATOM 416 CA SER A 30 -3.058 8.886 -2.190 1.00 0.00 C ATOM 417 C SER A 30 -1.873 8.323 -1.411 1.00 0.00 C ATOM 418 O SER A 30 -0.873 9.008 -1.198 1.00 0.00 O ATOM 419 CB SER A 30 -4.086 9.473 -1.221 1.00 0.00 C ATOM 420 OG SER A 30 -3.515 10.504 -0.434 1.00 0.00 O ATOM 0 H SER A 30 -4.390 7.306 -2.545 1.00 0.00 H new ATOM 0 HA SER A 30 -2.696 9.676 -2.848 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.935 9.866 -1.781 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.469 8.686 -0.572 1.00 0.00 H new ATOM 0 HG SER A 30 -4.193 10.864 0.176 1.00 0.00 H new ATOM 426 N HIS A 31 -1.993 7.068 -0.989 1.00 0.00 N ATOM 427 CA HIS A 31 -0.932 6.410 -0.235 1.00 0.00 C ATOM 428 C HIS A 31 0.335 6.285 -1.075 1.00 0.00 C ATOM 429 O HIS A 31 1.447 6.410 -0.561 1.00 0.00 O ATOM 430 CB HIS A 31 -1.390 5.027 0.229 1.00 0.00 C ATOM 431 CG HIS A 31 -0.261 4.118 0.607 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.273 4.070 1.878 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.436 3.218 -0.126 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.249 3.181 1.909 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.368 2.649 0.706 1.00 0.00 N ATOM 0 H HIS A 31 -2.814 6.487 -1.156 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.708 7.022 0.639 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.055 5.142 1.085 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.971 4.560 -0.566 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.037 4.633 2.670 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.287 2.990 -1.171 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.848 2.931 2.772 1.00 0.00 H new ATOM 443 N ARG A 32 0.159 6.036 -2.369 1.00 0.00 N ATOM 444 CA ARG A 32 1.288 5.892 -3.279 1.00 0.00 C ATOM 445 C ARG A 32 2.109 7.177 -3.336 1.00 0.00 C ATOM 446 O ARG A 32 3.303 7.150 -3.632 1.00 0.00 O ATOM 447 CB ARG A 32 0.797 5.526 -4.681 1.00 0.00 C ATOM 448 CG ARG A 32 0.098 4.177 -4.749 1.00 0.00 C ATOM 449 CD ARG A 32 -0.228 3.790 -6.182 1.00 0.00 C ATOM 450 NE ARG A 32 -1.163 4.724 -6.803 1.00 0.00 N ATOM 451 CZ ARG A 32 -1.340 4.824 -8.116 1.00 0.00 C ATOM 452 NH1 ARG A 32 -0.650 4.049 -8.942 1.00 0.00 N ATOM 453 NH2 ARG A 32 -2.210 5.699 -8.605 1.00 0.00 N ATOM 0 H ARG A 32 -0.755 5.930 -2.810 1.00 0.00 H new ATOM 0 HA ARG A 32 1.925 5.091 -2.903 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.112 6.299 -5.030 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.646 5.521 -5.364 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.734 3.414 -4.301 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.820 4.212 -4.163 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.692 3.756 -6.766 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.654 2.787 -6.198 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.710 5.333 -6.195 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.018 3.374 -8.570 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.788 4.128 -9.950 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.744 6.296 -7.973 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.345 5.775 -9.613 1.00 0.00 H new ATOM 467 N MET A 33 1.459 8.301 -3.052 1.00 0.00 N ATOM 468 CA MET A 33 2.128 9.596 -3.070 1.00 0.00 C ATOM 469 C MET A 33 3.222 9.658 -2.008 1.00 0.00 C ATOM 470 O MET A 33 4.343 10.088 -2.282 1.00 0.00 O ATOM 471 CB MET A 33 1.116 10.721 -2.842 1.00 0.00 C ATOM 472 CG MET A 33 0.034 10.789 -3.907 1.00 0.00 C ATOM 473 SD MET A 33 -0.699 12.430 -4.049 1.00 0.00 S ATOM 474 CE MET A 33 -2.270 12.035 -4.813 1.00 0.00 C ATOM 0 H MET A 33 0.470 8.341 -2.807 1.00 0.00 H new ATOM 0 HA MET A 33 2.589 9.725 -4.049 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.647 10.585 -1.867 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.645 11.674 -2.811 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.458 10.500 -4.869 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.747 10.066 -3.673 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.689 12.932 -5.269 1.00 0.00 H new ATOM 0 HE2 MET A 33 -2.121 11.274 -5.579 1.00 0.00 H new ATOM 0 HE3 MET A 33 -2.958 11.658 -4.056 1.00 0.00 H new ATOM 484 N ILE A 34 2.889 9.226 -0.796 1.00 0.00 N ATOM 485 CA ILE A 34 3.843 9.232 0.305 1.00 0.00 C ATOM 486 C ILE A 34 5.183 8.645 -0.125 1.00 0.00 C ATOM 487 O ILE A 34 6.230 8.993 0.421 1.00 0.00 O ATOM 488 CB ILE A 34 3.313 8.439 1.514 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.650 6.954 1.366 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.811 8.635 1.658 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.799 6.052 2.231 1.00 0.00 C ATOM 0 H ILE A 34 1.966 8.868 -0.552 1.00 0.00 H new ATOM 0 HA ILE A 34 3.981 10.273 0.596 1.00 0.00 H new ATOM 0 HB ILE A 34 3.797 8.813 2.416 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.527 6.664 0.322 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.699 6.801 1.618 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.451 8.068 2.517 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.595 9.693 1.805 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.310 8.284 0.756 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.093 5.014 2.074 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.940 6.315 3.279 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.750 6.176 1.964 1.00 0.00 H new ATOM 503 N HIS A 35 5.143 7.752 -1.109 1.00 0.00 N ATOM 504 CA HIS A 35 6.355 7.117 -1.616 1.00 0.00 C ATOM 505 C HIS A 35 7.024 7.990 -2.673 1.00 0.00 C ATOM 506 O HIS A 35 7.528 7.490 -3.679 1.00 0.00 O ATOM 507 CB HIS A 35 6.029 5.744 -2.203 1.00 0.00 C ATOM 508 CG HIS A 35 5.415 4.800 -1.216 1.00 0.00 C ATOM 509 ND1 HIS A 35 5.963 4.547 0.024 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.292 4.048 -1.290 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.204 3.678 0.669 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.183 3.360 -0.107 1.00 0.00 N ATOM 0 H HIS A 35 4.285 7.452 -1.571 1.00 0.00 H new ATOM 0 HA HIS A 35 7.046 6.992 -0.783 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.348 5.870 -3.044 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.943 5.300 -2.597 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.820 4.965 0.387 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.609 3.998 -2.125 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.387 3.293 1.661 1.00 0.00 H new ATOM 520 N THR A 36 7.026 9.299 -2.438 1.00 0.00 N ATOM 521 CA THR A 36 7.631 10.242 -3.371 1.00 0.00 C ATOM 522 C THR A 36 8.500 11.258 -2.639 1.00 0.00 C ATOM 523 O THR A 36 8.290 11.533 -1.458 1.00 0.00 O ATOM 524 CB THR A 36 6.560 10.992 -4.185 1.00 0.00 C ATOM 525 OG1 THR A 36 5.774 11.818 -3.319 1.00 0.00 O ATOM 526 CG2 THR A 36 5.656 10.014 -4.920 1.00 0.00 C ATOM 0 H THR A 36 6.615 9.730 -1.610 1.00 0.00 H new ATOM 0 HA THR A 36 8.252 9.659 -4.051 1.00 0.00 H new ATOM 0 HB THR A 36 7.066 11.617 -4.920 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.046 11.288 -2.933 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.908 10.567 -5.488 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.253 9.408 -5.601 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.158 9.366 -4.199 1.00 0.00 H new ATOM 534 N GLY A 37 9.479 11.812 -3.348 1.00 0.00 N ATOM 535 CA GLY A 37 10.365 12.793 -2.748 1.00 0.00 C ATOM 536 C GLY A 37 11.828 12.474 -2.987 1.00 0.00 C ATOM 537 O GLY A 37 12.451 13.031 -3.891 1.00 0.00 O ATOM 0 H GLY A 37 9.674 11.599 -4.326 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.140 13.779 -3.155 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.177 12.840 -1.675 1.00 0.00 H new ATOM 541 N GLU A 38 12.378 11.578 -2.175 1.00 0.00 N ATOM 542 CA GLU A 38 13.777 11.189 -2.302 1.00 0.00 C ATOM 543 C GLU A 38 13.966 10.205 -3.453 1.00 0.00 C ATOM 544 O GLU A 38 14.428 9.081 -3.254 1.00 0.00 O ATOM 545 CB GLU A 38 14.278 10.567 -0.997 1.00 0.00 C ATOM 546 CG GLU A 38 13.364 9.484 -0.449 1.00 0.00 C ATOM 547 CD GLU A 38 14.081 8.535 0.492 1.00 0.00 C ATOM 548 OE1 GLU A 38 14.780 9.023 1.405 1.00 0.00 O ATOM 549 OE2 GLU A 38 13.944 7.307 0.316 1.00 0.00 O ATOM 0 H GLU A 38 11.876 11.108 -1.422 1.00 0.00 H new ATOM 0 HA GLU A 38 14.358 12.086 -2.515 1.00 0.00 H new ATOM 0 HB2 GLU A 38 15.269 10.145 -1.163 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.387 11.352 -0.249 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.530 9.949 0.077 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.941 8.917 -1.278 1.00 0.00 H new ATOM 556 N LYS A 39 13.606 10.635 -4.657 1.00 0.00 N ATOM 557 CA LYS A 39 13.735 9.795 -5.841 1.00 0.00 C ATOM 558 C LYS A 39 14.454 10.540 -6.961 1.00 0.00 C ATOM 559 O LYS A 39 13.857 10.922 -7.968 1.00 0.00 O ATOM 560 CB LYS A 39 12.356 9.338 -6.321 1.00 0.00 C ATOM 561 CG LYS A 39 11.574 8.561 -5.275 1.00 0.00 C ATOM 562 CD LYS A 39 12.249 7.241 -4.942 1.00 0.00 C ATOM 563 CE LYS A 39 11.521 6.510 -3.825 1.00 0.00 C ATOM 564 NZ LYS A 39 12.375 5.463 -3.198 1.00 0.00 N ATOM 0 H LYS A 39 13.222 11.562 -4.839 1.00 0.00 H new ATOM 0 HA LYS A 39 14.327 8.920 -5.572 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.777 10.212 -6.621 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.477 8.716 -7.208 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.479 9.161 -4.370 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.564 8.373 -5.640 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.279 6.612 -5.831 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.282 7.424 -4.646 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.209 7.227 -3.065 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.616 6.051 -4.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.843 4.988 -2.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.653 4.765 -3.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.227 5.904 -2.797 1.00 0.00 H new ATOM 578 N PRO A 40 15.767 10.751 -6.785 1.00 0.00 N ATOM 579 CA PRO A 40 16.595 11.449 -7.772 1.00 0.00 C ATOM 580 C PRO A 40 16.797 10.631 -9.043 1.00 0.00 C ATOM 581 O PRO A 40 17.268 11.147 -10.057 1.00 0.00 O ATOM 582 CB PRO A 40 17.928 11.643 -7.044 1.00 0.00 C ATOM 583 CG PRO A 40 17.969 10.550 -6.033 1.00 0.00 C ATOM 584 CD PRO A 40 16.544 10.323 -5.610 1.00 0.00 C ATOM 0 HA PRO A 40 16.135 12.380 -8.104 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.769 11.576 -7.734 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.981 12.623 -6.570 1.00 0.00 H new ATOM 0 HG2 PRO A 40 18.399 9.643 -6.457 1.00 0.00 H new ATOM 0 HG3 PRO A 40 18.589 10.829 -5.181 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.359 9.277 -5.365 1.00 0.00 H new ATOM 0 HD3 PRO A 40 16.290 10.907 -4.726 1.00 0.00 H new ATOM 592 N SER A 41 16.438 9.353 -8.982 1.00 0.00 N ATOM 593 CA SER A 41 16.583 8.463 -10.128 1.00 0.00 C ATOM 594 C SER A 41 15.766 8.966 -11.314 1.00 0.00 C ATOM 595 O SER A 41 14.610 8.583 -11.493 1.00 0.00 O ATOM 596 CB SER A 41 16.144 7.045 -9.757 1.00 0.00 C ATOM 597 OG SER A 41 16.754 6.085 -10.602 1.00 0.00 O ATOM 0 H SER A 41 16.045 8.911 -8.151 1.00 0.00 H new ATOM 0 HA SER A 41 17.635 8.448 -10.414 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.406 6.840 -8.719 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.060 6.965 -9.834 1.00 0.00 H new ATOM 0 HG SER A 41 16.459 5.187 -10.343 1.00 0.00 H new ATOM 603 N GLY A 42 16.376 9.827 -12.122 1.00 0.00 N ATOM 604 CA GLY A 42 15.692 10.370 -13.281 1.00 0.00 C ATOM 605 C GLY A 42 14.630 11.384 -12.905 1.00 0.00 C ATOM 606 O GLY A 42 14.824 12.221 -12.023 1.00 0.00 O ATOM 0 H GLY A 42 17.332 10.158 -11.995 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.420 10.840 -13.942 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.231 9.556 -13.841 1.00 0.00 H new ATOM 610 N PRO A 43 13.476 11.318 -13.585 1.00 0.00 N ATOM 611 CA PRO A 43 12.357 12.231 -13.336 1.00 0.00 C ATOM 612 C PRO A 43 11.690 11.977 -11.988 1.00 0.00 C ATOM 613 O PRO A 43 11.646 10.843 -11.511 1.00 0.00 O ATOM 614 CB PRO A 43 11.386 11.924 -14.479 1.00 0.00 C ATOM 615 CG PRO A 43 11.698 10.521 -14.873 1.00 0.00 C ATOM 616 CD PRO A 43 13.174 10.347 -14.650 1.00 0.00 C ATOM 0 HA PRO A 43 12.681 13.271 -13.302 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.350 12.024 -14.156 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.527 12.611 -15.314 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.127 9.811 -14.275 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.437 10.341 -15.916 1.00 0.00 H new ATOM 0 HD2 PRO A 43 13.417 9.329 -14.346 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.744 10.554 -15.556 1.00 0.00 H new ATOM 624 N SER A 44 11.172 13.039 -11.380 1.00 0.00 N ATOM 625 CA SER A 44 10.510 12.931 -10.085 1.00 0.00 C ATOM 626 C SER A 44 9.274 13.824 -10.030 1.00 0.00 C ATOM 627 O SER A 44 9.382 15.046 -9.934 1.00 0.00 O ATOM 628 CB SER A 44 11.477 13.310 -8.961 1.00 0.00 C ATOM 629 OG SER A 44 10.823 13.308 -7.704 1.00 0.00 O ATOM 0 H SER A 44 11.198 13.984 -11.763 1.00 0.00 H new ATOM 0 HA SER A 44 10.195 11.896 -9.951 1.00 0.00 H new ATOM 0 HB2 SER A 44 12.311 12.608 -8.942 1.00 0.00 H new ATOM 0 HB3 SER A 44 11.896 14.297 -9.155 1.00 0.00 H new ATOM 0 HG SER A 44 11.462 13.552 -7.002 1.00 0.00 H new ATOM 635 N SER A 45 8.100 13.203 -10.093 1.00 0.00 N ATOM 636 CA SER A 45 6.843 13.941 -10.054 1.00 0.00 C ATOM 637 C SER A 45 6.845 14.960 -8.919 1.00 0.00 C ATOM 638 O SER A 45 6.221 16.015 -9.016 1.00 0.00 O ATOM 639 CB SER A 45 5.667 12.976 -9.887 1.00 0.00 C ATOM 640 OG SER A 45 5.763 12.262 -8.667 1.00 0.00 O ATOM 0 H SER A 45 7.993 12.192 -10.171 1.00 0.00 H new ATOM 0 HA SER A 45 6.735 14.476 -10.997 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.730 13.532 -9.914 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.646 12.275 -10.722 1.00 0.00 H new ATOM 0 HG SER A 45 4.999 11.654 -8.583 1.00 0.00 H new ATOM 646 N GLY A 46 7.553 14.634 -7.841 1.00 0.00 N ATOM 647 CA GLY A 46 7.624 15.531 -6.702 1.00 0.00 C ATOM 648 C GLY A 46 6.253 15.934 -6.196 1.00 0.00 C ATOM 649 O GLY A 46 5.370 15.082 -6.114 1.00 0.00 O ATOM 0 H GLY A 46 8.078 13.766 -7.736 1.00 0.00 H new ATOM 0 HA2 GLY A 46 8.178 15.048 -5.897 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.182 16.425 -6.981 1.00 0.00 H new TER 653 GLY A 46 HETATM 654 ZN ZN A 181 3.084 1.811 -0.078 1.00 0.00 ZN