USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 321 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+ 175:sc= 0 (180deg=-0.0139) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 5:sc= 1.02 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 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -152:sc= -0.113 (180deg=-0.617) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.342 X(o=-0.34,f=0) USER MOD Single : A 25 ASN : amide:sc= -1.75 K(o=-1.7,f=-2.8!) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.356 F(o=-1.5,f=-0.36) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.885 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 9.194 -12.596 -13.107 1.00 0.00 N ATOM 2 CA GLY A 1 9.215 -13.859 -13.822 1.00 0.00 C ATOM 3 C GLY A 1 8.073 -14.771 -13.421 1.00 0.00 C ATOM 4 O GLY A 1 8.267 -15.971 -13.226 1.00 0.00 O ATOM 0 H1 GLY A 1 10.040 -12.044 -13.353 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.342 -12.061 -13.372 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.185 -12.777 -12.083 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.164 -13.667 -14.894 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.162 -14.364 -13.634 1.00 0.00 H new ATOM 8 N SER A 2 6.878 -14.201 -13.296 1.00 0.00 N ATOM 9 CA SER A 2 5.701 -14.970 -12.910 1.00 0.00 C ATOM 10 C SER A 2 4.819 -15.258 -14.121 1.00 0.00 C ATOM 11 O SER A 2 4.563 -14.375 -14.940 1.00 0.00 O ATOM 12 CB SER A 2 4.899 -14.216 -11.848 1.00 0.00 C ATOM 13 OG SER A 2 5.635 -14.094 -10.644 1.00 0.00 O ATOM 0 H SER A 2 6.700 -13.210 -13.457 1.00 0.00 H new ATOM 0 HA SER A 2 6.038 -15.920 -12.494 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.638 -13.225 -12.220 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.963 -14.740 -11.654 1.00 0.00 H new ATOM 0 HG SER A 2 5.101 -13.607 -9.982 1.00 0.00 H new ATOM 19 N SER A 3 4.357 -16.499 -14.228 1.00 0.00 N ATOM 20 CA SER A 3 3.507 -16.906 -15.340 1.00 0.00 C ATOM 21 C SER A 3 2.748 -18.186 -15.004 1.00 0.00 C ATOM 22 O SER A 3 3.328 -19.156 -14.518 1.00 0.00 O ATOM 23 CB SER A 3 4.347 -17.114 -16.602 1.00 0.00 C ATOM 24 OG SER A 3 4.746 -15.873 -17.159 1.00 0.00 O ATOM 0 H SER A 3 4.557 -17.241 -13.557 1.00 0.00 H new ATOM 0 HA SER A 3 2.783 -16.112 -15.521 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.228 -17.709 -16.362 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.772 -17.678 -17.337 1.00 0.00 H new ATOM 0 HG SER A 3 4.468 -15.144 -16.566 1.00 0.00 H new ATOM 30 N GLY A 4 1.445 -18.181 -15.269 1.00 0.00 N ATOM 31 CA GLY A 4 0.627 -19.346 -14.989 1.00 0.00 C ATOM 32 C GLY A 4 -0.068 -19.257 -13.644 1.00 0.00 C ATOM 33 O GLY A 4 -1.224 -18.843 -13.562 1.00 0.00 O ATOM 0 H GLY A 4 0.942 -17.391 -15.673 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.121 -19.458 -15.774 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.252 -20.239 -15.013 1.00 0.00 H new ATOM 37 N SER A 5 0.638 -19.648 -12.588 1.00 0.00 N ATOM 38 CA SER A 5 0.080 -19.616 -11.241 1.00 0.00 C ATOM 39 C SER A 5 0.441 -18.313 -10.535 1.00 0.00 C ATOM 40 O SER A 5 1.584 -17.861 -10.589 1.00 0.00 O ATOM 41 CB SER A 5 0.587 -20.808 -10.427 1.00 0.00 C ATOM 42 OG SER A 5 1.998 -20.774 -10.299 1.00 0.00 O ATOM 0 H SER A 5 1.597 -19.991 -12.639 1.00 0.00 H new ATOM 0 HA SER A 5 -1.005 -19.677 -11.322 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.129 -20.799 -9.438 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.285 -21.737 -10.910 1.00 0.00 H new ATOM 0 HG SER A 5 2.297 -21.545 -9.773 1.00 0.00 H new ATOM 48 N SER A 6 -0.544 -17.713 -9.873 1.00 0.00 N ATOM 49 CA SER A 6 -0.333 -16.460 -9.159 1.00 0.00 C ATOM 50 C SER A 6 -0.679 -16.612 -7.681 1.00 0.00 C ATOM 51 O SER A 6 -1.713 -17.177 -7.329 1.00 0.00 O ATOM 52 CB SER A 6 -1.177 -15.346 -9.780 1.00 0.00 C ATOM 53 OG SER A 6 -0.906 -15.212 -11.164 1.00 0.00 O ATOM 0 H SER A 6 -1.496 -18.075 -9.817 1.00 0.00 H new ATOM 0 HA SER A 6 0.721 -16.196 -9.242 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.235 -15.562 -9.633 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.971 -14.403 -9.273 1.00 0.00 H new ATOM 0 HG SER A 6 -1.459 -14.495 -11.538 1.00 0.00 H new ATOM 59 N GLY A 7 0.196 -16.102 -6.819 1.00 0.00 N ATOM 60 CA GLY A 7 -0.033 -16.191 -5.388 1.00 0.00 C ATOM 61 C GLY A 7 -0.806 -15.004 -4.851 1.00 0.00 C ATOM 62 O GLY A 7 -2.025 -14.927 -5.003 1.00 0.00 O ATOM 0 H GLY A 7 1.059 -15.629 -7.086 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.580 -17.107 -5.167 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.925 -16.260 -4.873 1.00 0.00 H new ATOM 66 N SER A 8 -0.096 -14.075 -4.217 1.00 0.00 N ATOM 67 CA SER A 8 -0.724 -12.888 -3.649 1.00 0.00 C ATOM 68 C SER A 8 -1.591 -12.182 -4.688 1.00 0.00 C ATOM 69 O SER A 8 -1.518 -12.480 -5.880 1.00 0.00 O ATOM 70 CB SER A 8 0.341 -11.926 -3.119 1.00 0.00 C ATOM 71 OG SER A 8 0.774 -12.308 -1.825 1.00 0.00 O ATOM 0 H SER A 8 0.914 -14.122 -4.084 1.00 0.00 H new ATOM 0 HA SER A 8 -1.361 -13.204 -2.823 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.192 -11.909 -3.800 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.062 -10.914 -3.087 1.00 0.00 H new ATOM 0 HG SER A 8 1.456 -11.679 -1.509 1.00 0.00 H new ATOM 77 N GLY A 9 -2.413 -11.245 -4.226 1.00 0.00 N ATOM 78 CA GLY A 9 -3.282 -10.511 -5.126 1.00 0.00 C ATOM 79 C GLY A 9 -4.751 -10.726 -4.818 1.00 0.00 C ATOM 80 O GLY A 9 -5.542 -11.023 -5.712 1.00 0.00 O ATOM 0 H GLY A 9 -2.492 -10.981 -3.244 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.052 -9.447 -5.061 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.080 -10.819 -6.152 1.00 0.00 H new ATOM 84 N GLU A 10 -5.115 -10.577 -3.548 1.00 0.00 N ATOM 85 CA GLU A 10 -6.498 -10.760 -3.124 1.00 0.00 C ATOM 86 C GLU A 10 -7.217 -9.418 -3.020 1.00 0.00 C ATOM 87 O GLU A 10 -8.260 -9.209 -3.639 1.00 0.00 O ATOM 88 CB GLU A 10 -6.551 -11.485 -1.778 1.00 0.00 C ATOM 89 CG GLU A 10 -7.839 -12.259 -1.554 1.00 0.00 C ATOM 90 CD GLU A 10 -7.859 -12.987 -0.224 1.00 0.00 C ATOM 91 OE1 GLU A 10 -7.188 -12.519 0.719 1.00 0.00 O ATOM 92 OE2 GLU A 10 -8.546 -14.026 -0.127 1.00 0.00 O ATOM 0 H GLU A 10 -4.472 -10.330 -2.796 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.004 -11.367 -3.875 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.708 -12.172 -1.712 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.431 -10.756 -0.977 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.684 -11.572 -1.600 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.970 -12.980 -2.361 1.00 0.00 H new ATOM 99 N LYS A 11 -6.651 -8.510 -2.231 1.00 0.00 N ATOM 100 CA LYS A 11 -7.236 -7.188 -2.044 1.00 0.00 C ATOM 101 C LYS A 11 -7.475 -6.504 -3.386 1.00 0.00 C ATOM 102 O LYS A 11 -6.739 -6.705 -4.352 1.00 0.00 O ATOM 103 CB LYS A 11 -6.321 -6.322 -1.174 1.00 0.00 C ATOM 104 CG LYS A 11 -6.287 -6.748 0.284 1.00 0.00 C ATOM 105 CD LYS A 11 -7.608 -6.462 0.979 1.00 0.00 C ATOM 106 CE LYS A 11 -7.641 -7.059 2.378 1.00 0.00 C ATOM 107 NZ LYS A 11 -8.096 -8.477 2.366 1.00 0.00 N ATOM 0 H LYS A 11 -5.788 -8.666 -1.711 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.196 -7.310 -1.542 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.309 -6.357 -1.578 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.652 -5.285 -1.233 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.064 -7.813 0.348 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.483 -6.223 0.799 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.764 -5.385 1.038 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.428 -6.871 0.388 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.647 -7.000 2.821 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.306 -6.470 3.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.105 -8.847 3.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.055 -8.531 1.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.447 -9.045 1.785 1.00 0.00 H new ATOM 121 N PRO A 12 -8.526 -5.674 -3.449 1.00 0.00 N ATOM 122 CA PRO A 12 -8.884 -4.941 -4.668 1.00 0.00 C ATOM 123 C PRO A 12 -7.876 -3.848 -5.005 1.00 0.00 C ATOM 124 O PRO A 12 -7.423 -3.737 -6.144 1.00 0.00 O ATOM 125 CB PRO A 12 -10.245 -4.328 -4.326 1.00 0.00 C ATOM 126 CG PRO A 12 -10.248 -4.217 -2.841 1.00 0.00 C ATOM 127 CD PRO A 12 -9.446 -5.385 -2.336 1.00 0.00 C ATOM 0 HA PRO A 12 -8.901 -5.590 -5.544 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.369 -3.352 -4.796 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.062 -4.958 -4.678 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.808 -3.273 -2.519 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.265 -4.244 -2.450 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.906 -5.137 -1.422 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.082 -6.240 -2.108 1.00 0.00 H new ATOM 135 N PHE A 13 -7.529 -3.042 -4.007 1.00 0.00 N ATOM 136 CA PHE A 13 -6.574 -1.956 -4.197 1.00 0.00 C ATOM 137 C PHE A 13 -5.143 -2.453 -4.018 1.00 0.00 C ATOM 138 O PHE A 13 -4.802 -3.043 -2.993 1.00 0.00 O ATOM 139 CB PHE A 13 -6.859 -0.820 -3.213 1.00 0.00 C ATOM 140 CG PHE A 13 -8.236 -0.237 -3.353 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.514 0.687 -4.347 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.253 -0.613 -2.489 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.781 1.226 -4.478 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.521 -0.079 -2.616 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.785 0.842 -3.611 1.00 0.00 C ATOM 0 H PHE A 13 -7.895 -3.120 -3.058 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.685 -1.582 -5.215 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.732 -1.191 -2.196 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.122 -0.030 -3.359 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.732 0.990 -5.028 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.052 -1.331 -1.708 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.985 1.946 -5.257 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.305 -0.382 -1.938 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.775 1.261 -3.711 1.00 0.00 H new ATOM 155 N LYS A 14 -4.309 -2.211 -5.023 1.00 0.00 N ATOM 156 CA LYS A 14 -2.913 -2.631 -4.979 1.00 0.00 C ATOM 157 C LYS A 14 -1.995 -1.525 -5.488 1.00 0.00 C ATOM 158 O LYS A 14 -2.206 -0.978 -6.571 1.00 0.00 O ATOM 159 CB LYS A 14 -2.714 -3.898 -5.814 1.00 0.00 C ATOM 160 CG LYS A 14 -1.256 -4.277 -6.007 1.00 0.00 C ATOM 161 CD LYS A 14 -0.743 -5.126 -4.856 1.00 0.00 C ATOM 162 CE LYS A 14 -0.947 -6.610 -5.125 1.00 0.00 C ATOM 163 NZ LYS A 14 -0.595 -7.441 -3.940 1.00 0.00 N ATOM 0 H LYS A 14 -4.576 -1.725 -5.879 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.656 -2.843 -3.941 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.235 -4.726 -5.333 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.176 -3.755 -6.791 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.142 -4.824 -6.943 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.652 -3.373 -6.091 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.317 -4.926 -4.699 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.260 -4.847 -3.938 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.986 -6.790 -5.399 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.336 -6.913 -5.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.747 -8.445 -4.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.404 -7.289 -3.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.195 -7.170 -3.135 1.00 0.00 H new ATOM 177 N CYS A 15 -0.974 -1.201 -4.702 1.00 0.00 N ATOM 178 CA CYS A 15 -0.022 -0.161 -5.072 1.00 0.00 C ATOM 179 C CYS A 15 0.780 -0.572 -6.304 1.00 0.00 C ATOM 180 O CYS A 15 1.401 -1.634 -6.329 1.00 0.00 O ATOM 181 CB CYS A 15 0.926 0.131 -3.907 1.00 0.00 C ATOM 182 SG CYS A 15 1.776 1.738 -4.026 1.00 0.00 S ATOM 0 H CYS A 15 -0.785 -1.645 -3.803 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.583 0.743 -5.309 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.361 0.099 -2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.674 -0.660 -3.854 1.00 0.00 H new ATOM 187 N LYS A 16 0.762 0.278 -7.325 1.00 0.00 N ATOM 188 CA LYS A 16 1.487 0.007 -8.560 1.00 0.00 C ATOM 189 C LYS A 16 2.898 0.584 -8.501 1.00 0.00 C ATOM 190 O LYS A 16 3.516 0.842 -9.533 1.00 0.00 O ATOM 191 CB LYS A 16 0.735 0.593 -9.757 1.00 0.00 C ATOM 192 CG LYS A 16 0.982 -0.156 -11.056 1.00 0.00 C ATOM 193 CD LYS A 16 -0.128 0.095 -12.063 1.00 0.00 C ATOM 194 CE LYS A 16 -1.255 -0.915 -11.914 1.00 0.00 C ATOM 195 NZ LYS A 16 -0.802 -2.301 -12.215 1.00 0.00 N ATOM 0 H LYS A 16 0.252 1.162 -7.321 1.00 0.00 H new ATOM 0 HA LYS A 16 1.560 -1.074 -8.678 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.334 0.588 -9.542 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.029 1.634 -9.886 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.937 0.154 -11.480 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.056 -1.224 -10.853 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.521 1.103 -11.929 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.277 0.043 -13.073 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.647 -0.874 -10.898 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.073 -0.647 -12.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.605 -2.860 -12.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.057 -2.273 -12.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.427 -2.739 -11.350 1.00 0.00 H new ATOM 209 N GLU A 17 3.400 0.784 -7.286 1.00 0.00 N ATOM 210 CA GLU A 17 4.739 1.330 -7.094 1.00 0.00 C ATOM 211 C GLU A 17 5.617 0.356 -6.313 1.00 0.00 C ATOM 212 O GLU A 17 6.791 0.168 -6.634 1.00 0.00 O ATOM 213 CB GLU A 17 4.666 2.670 -6.359 1.00 0.00 C ATOM 214 CG GLU A 17 4.276 3.835 -7.253 1.00 0.00 C ATOM 215 CD GLU A 17 4.542 5.181 -6.608 1.00 0.00 C ATOM 216 OE1 GLU A 17 5.687 5.670 -6.707 1.00 0.00 O ATOM 217 OE2 GLU A 17 3.606 5.745 -6.004 1.00 0.00 O ATOM 0 H GLU A 17 2.901 0.576 -6.421 1.00 0.00 H new ATOM 0 HA GLU A 17 5.185 1.486 -8.076 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.945 2.590 -5.546 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.635 2.879 -5.906 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.829 3.770 -8.190 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.218 3.759 -7.502 1.00 0.00 H new ATOM 224 N CYS A 18 5.040 -0.260 -5.287 1.00 0.00 N ATOM 225 CA CYS A 18 5.768 -1.213 -4.459 1.00 0.00 C ATOM 226 C CYS A 18 5.143 -2.602 -4.552 1.00 0.00 C ATOM 227 O CYS A 18 5.843 -3.599 -4.725 1.00 0.00 O ATOM 228 CB CYS A 18 5.786 -0.746 -3.002 1.00 0.00 C ATOM 229 SG CYS A 18 4.145 -0.714 -2.212 1.00 0.00 S ATOM 0 H CYS A 18 4.069 -0.116 -5.009 1.00 0.00 H new ATOM 0 HA CYS A 18 6.792 -1.269 -4.828 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.441 -1.403 -2.429 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.219 0.253 -2.957 1.00 0.00 H new ATOM 234 N GLY A 19 3.820 -2.659 -4.435 1.00 0.00 N ATOM 235 CA GLY A 19 3.123 -3.930 -4.508 1.00 0.00 C ATOM 236 C GLY A 19 2.300 -4.212 -3.266 1.00 0.00 C ATOM 237 O GLY A 19 1.999 -5.366 -2.961 1.00 0.00 O ATOM 0 H GLY A 19 3.218 -1.848 -4.291 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.470 -3.933 -5.381 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.848 -4.731 -4.649 1.00 0.00 H new ATOM 241 N LYS A 20 1.937 -3.156 -2.547 1.00 0.00 N ATOM 242 CA LYS A 20 1.144 -3.294 -1.330 1.00 0.00 C ATOM 243 C LYS A 20 -0.341 -3.406 -1.659 1.00 0.00 C ATOM 244 O LYS A 20 -0.767 -3.085 -2.767 1.00 0.00 O ATOM 245 CB LYS A 20 1.384 -2.101 -0.403 1.00 0.00 C ATOM 246 CG LYS A 20 1.171 -2.421 1.067 1.00 0.00 C ATOM 247 CD LYS A 20 1.714 -1.319 1.962 1.00 0.00 C ATOM 248 CE LYS A 20 1.317 -1.535 3.414 1.00 0.00 C ATOM 249 NZ LYS A 20 -0.083 -1.101 3.677 1.00 0.00 N ATOM 0 H LYS A 20 2.179 -2.194 -2.785 1.00 0.00 H new ATOM 0 HA LYS A 20 1.456 -4.208 -0.824 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.403 -1.741 -0.544 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.716 -1.288 -0.690 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.107 -2.557 1.260 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.662 -3.363 1.310 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.801 -1.286 1.882 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.339 -0.354 1.621 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.424 -2.590 3.666 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.997 -0.982 4.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.315 -1.265 4.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.179 -0.088 3.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.734 -1.647 3.077 1.00 0.00 H new ATOM 263 N ALA A 21 -1.124 -3.862 -0.687 1.00 0.00 N ATOM 264 CA ALA A 21 -2.562 -4.013 -0.872 1.00 0.00 C ATOM 265 C ALA A 21 -3.336 -3.143 0.113 1.00 0.00 C ATOM 266 O ALA A 21 -2.771 -2.625 1.076 1.00 0.00 O ATOM 267 CB ALA A 21 -2.964 -5.472 -0.719 1.00 0.00 C ATOM 0 H ALA A 21 -0.787 -4.133 0.237 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.810 -3.684 -1.881 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.040 -5.569 -0.860 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.445 -6.073 -1.466 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.695 -5.821 0.278 1.00 0.00 H new ATOM 273 N PHE A 22 -4.633 -2.987 -0.135 1.00 0.00 N ATOM 274 CA PHE A 22 -5.484 -2.178 0.730 1.00 0.00 C ATOM 275 C PHE A 22 -6.938 -2.634 0.642 1.00 0.00 C ATOM 276 O PHE A 22 -7.294 -3.446 -0.212 1.00 0.00 O ATOM 277 CB PHE A 22 -5.378 -0.700 0.348 1.00 0.00 C ATOM 278 CG PHE A 22 -4.003 -0.294 -0.100 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.558 -0.598 -1.376 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.155 0.390 0.756 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.293 -0.226 -1.792 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.889 0.766 0.346 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.458 0.456 -0.929 1.00 0.00 C ATOM 0 H PHE A 22 -5.117 -3.410 -0.927 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.142 -2.306 1.757 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.089 -0.487 -0.450 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.668 -0.090 1.204 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.207 -1.132 -2.054 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.487 0.632 1.755 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.959 -0.468 -2.790 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.238 1.301 1.022 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.469 0.747 -1.251 1.00 0.00 H new ATOM 293 N ARG A 23 -7.772 -2.106 1.532 1.00 0.00 N ATOM 294 CA ARG A 23 -9.186 -2.459 1.556 1.00 0.00 C ATOM 295 C ARG A 23 -10.036 -1.344 0.955 1.00 0.00 C ATOM 296 O ARG A 23 -11.008 -1.605 0.247 1.00 0.00 O ATOM 297 CB ARG A 23 -9.638 -2.742 2.990 1.00 0.00 C ATOM 298 CG ARG A 23 -8.961 -3.951 3.615 1.00 0.00 C ATOM 299 CD ARG A 23 -9.042 -3.913 5.133 1.00 0.00 C ATOM 300 NE ARG A 23 -8.263 -4.984 5.750 1.00 0.00 N ATOM 301 CZ ARG A 23 -8.630 -6.261 5.736 1.00 0.00 C ATOM 302 NH1 ARG A 23 -9.757 -6.624 5.140 1.00 0.00 N ATOM 303 NH2 ARG A 23 -7.867 -7.177 6.319 1.00 0.00 N ATOM 0 H ARG A 23 -7.493 -1.433 2.245 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.320 -3.358 0.955 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.436 -1.865 3.605 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.717 -2.896 2.998 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.431 -4.863 3.247 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.916 -3.984 3.306 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.680 -2.949 5.491 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.084 -3.998 5.443 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.390 -4.738 6.217 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.345 -5.922 4.690 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.036 -7.605 5.131 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.999 -6.901 6.778 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.149 -8.157 6.308 1.00 0.00 H new ATOM 317 N GLN A 24 -9.662 -0.101 1.243 1.00 0.00 N ATOM 318 CA GLN A 24 -10.391 1.053 0.731 1.00 0.00 C ATOM 319 C GLN A 24 -9.441 2.050 0.076 1.00 0.00 C ATOM 320 O GLN A 24 -8.233 2.014 0.306 1.00 0.00 O ATOM 321 CB GLN A 24 -11.166 1.735 1.860 1.00 0.00 C ATOM 322 CG GLN A 24 -12.134 0.809 2.578 1.00 0.00 C ATOM 323 CD GLN A 24 -13.499 0.765 1.919 1.00 0.00 C ATOM 324 OE1 GLN A 24 -14.481 1.269 2.464 1.00 0.00 O ATOM 325 NE2 GLN A 24 -13.567 0.161 0.738 1.00 0.00 N ATOM 0 H GLN A 24 -8.859 0.132 1.828 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.095 0.701 -0.023 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.458 2.139 2.584 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.720 2.580 1.451 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.716 -0.197 2.605 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.244 1.136 3.612 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.728 -0.243 0.323 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.459 0.101 0.246 1.00 0.00 H new ATOM 334 N ASN A 25 -9.996 2.940 -0.741 1.00 0.00 N ATOM 335 CA ASN A 25 -9.197 3.947 -1.430 1.00 0.00 C ATOM 336 C ASN A 25 -8.387 4.773 -0.436 1.00 0.00 C ATOM 337 O ASN A 25 -7.207 5.047 -0.657 1.00 0.00 O ATOM 338 CB ASN A 25 -10.099 4.865 -2.257 1.00 0.00 C ATOM 339 CG ASN A 25 -10.559 4.214 -3.548 1.00 0.00 C ATOM 340 OD1 ASN A 25 -9.796 4.106 -4.507 1.00 0.00 O ATOM 341 ND2 ASN A 25 -11.813 3.778 -3.576 1.00 0.00 N ATOM 0 H ASN A 25 -10.995 2.984 -0.942 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.505 3.432 -2.096 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.970 5.145 -1.664 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.562 5.785 -2.488 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.179 3.332 -4.417 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -12.410 3.889 -2.756 1.00 0.00 H new ATOM 348 N ILE A 26 -9.028 5.165 0.660 1.00 0.00 N ATOM 349 CA ILE A 26 -8.367 5.958 1.689 1.00 0.00 C ATOM 350 C ILE A 26 -7.000 5.379 2.035 1.00 0.00 C ATOM 351 O ILE A 26 -6.007 6.103 2.109 1.00 0.00 O ATOM 352 CB ILE A 26 -9.217 6.039 2.970 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.516 6.904 4.020 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.484 4.645 3.518 1.00 0.00 C ATOM 355 CD1 ILE A 26 -8.765 8.386 3.845 1.00 0.00 C ATOM 0 H ILE A 26 -10.004 4.946 0.858 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.242 6.961 1.282 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.173 6.501 2.725 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.853 6.602 5.012 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.443 6.716 3.976 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.086 4.719 4.424 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.020 4.058 2.773 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.537 4.158 3.751 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.238 8.938 4.623 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -8.403 8.703 2.867 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.834 8.587 3.918 1.00 0.00 H new ATOM 367 N HIS A 27 -6.955 4.067 2.246 1.00 0.00 N ATOM 368 CA HIS A 27 -5.708 3.389 2.582 1.00 0.00 C ATOM 369 C HIS A 27 -4.664 3.597 1.489 1.00 0.00 C ATOM 370 O HIS A 27 -3.598 4.164 1.733 1.00 0.00 O ATOM 371 CB HIS A 27 -5.956 1.894 2.789 1.00 0.00 C ATOM 372 CG HIS A 27 -6.688 1.578 4.056 1.00 0.00 C ATOM 373 ND1 HIS A 27 -7.979 1.784 4.407 1.00 0.00 N flip ATOM 374 CD2 HIS A 27 -6.088 0.979 5.143 1.00 0.00 C flip ATOM 375 CE1 HIS A 27 -8.134 1.308 5.686 1.00 0.00 C flip ATOM 376 NE2 HIS A 27 -6.978 0.828 6.108 1.00 0.00 N flip ATOM 0 H HIS A 27 -7.767 3.453 2.190 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.328 3.819 3.509 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.526 1.508 1.944 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.999 1.372 2.792 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.052 0.680 5.197 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.052 1.324 6.254 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.802 0.412 7.023 1.00 0.00 H new ATOM 384 N LEU A 28 -4.977 3.135 0.283 1.00 0.00 N ATOM 385 CA LEU A 28 -4.066 3.269 -0.848 1.00 0.00 C ATOM 386 C LEU A 28 -3.584 4.710 -0.990 1.00 0.00 C ATOM 387 O LEU A 28 -2.382 4.970 -1.035 1.00 0.00 O ATOM 388 CB LEU A 28 -4.754 2.820 -2.138 1.00 0.00 C ATOM 389 CG LEU A 28 -4.023 3.154 -3.440 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.707 2.396 -3.522 1.00 0.00 C ATOM 391 CD2 LEU A 28 -4.900 2.834 -4.641 1.00 0.00 C ATOM 0 H LEU A 28 -5.855 2.664 0.064 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.201 2.632 -0.664 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.898 1.741 -2.092 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.745 3.273 -2.174 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.805 4.222 -3.449 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.201 2.646 -4.454 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.074 2.674 -2.680 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.902 1.324 -3.491 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.364 3.078 -5.558 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.149 1.773 -4.637 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.816 3.422 -4.589 1.00 0.00 H new ATOM 403 N ALA A 29 -4.529 5.641 -1.058 1.00 0.00 N ATOM 404 CA ALA A 29 -4.200 7.055 -1.190 1.00 0.00 C ATOM 405 C ALA A 29 -3.350 7.533 -0.018 1.00 0.00 C ATOM 406 O ALA A 29 -2.556 8.464 -0.154 1.00 0.00 O ATOM 407 CB ALA A 29 -5.471 7.885 -1.295 1.00 0.00 C ATOM 0 H ALA A 29 -5.529 5.442 -1.024 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.618 7.183 -2.103 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.210 8.939 -1.393 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.041 7.569 -2.169 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.074 7.742 -0.398 1.00 0.00 H new ATOM 413 N SER A 30 -3.521 6.890 1.133 1.00 0.00 N ATOM 414 CA SER A 30 -2.772 7.253 2.330 1.00 0.00 C ATOM 415 C SER A 30 -1.381 6.626 2.312 1.00 0.00 C ATOM 416 O SER A 30 -0.492 7.038 3.057 1.00 0.00 O ATOM 417 CB SER A 30 -3.528 6.808 3.584 1.00 0.00 C ATOM 418 OG SER A 30 -3.025 7.458 4.739 1.00 0.00 O ATOM 0 H SER A 30 -4.172 6.115 1.262 1.00 0.00 H new ATOM 0 HA SER A 30 -2.662 8.337 2.345 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.589 7.030 3.471 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.439 5.728 3.702 1.00 0.00 H new ATOM 0 HG SER A 30 -3.525 7.158 5.527 1.00 0.00 H new ATOM 424 N HIS A 31 -1.201 5.626 1.454 1.00 0.00 N ATOM 425 CA HIS A 31 0.081 4.941 1.337 1.00 0.00 C ATOM 426 C HIS A 31 0.906 5.525 0.194 1.00 0.00 C ATOM 427 O HIS A 31 2.116 5.718 0.323 1.00 0.00 O ATOM 428 CB HIS A 31 -0.135 3.444 1.112 1.00 0.00 C ATOM 429 CG HIS A 31 1.097 2.723 0.659 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.079 2.292 1.526 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.503 2.355 -0.579 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.036 1.693 0.841 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.711 1.717 -0.439 1.00 0.00 N ATOM 0 H HIS A 31 -1.927 5.273 0.830 1.00 0.00 H new ATOM 0 HA HIS A 31 0.629 5.085 2.268 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.490 2.993 2.039 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.921 3.306 0.369 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.068 2.416 2.538 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.975 2.531 -1.505 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.932 1.257 1.257 1.00 0.00 H new ATOM 441 N LEU A 32 0.246 5.804 -0.924 1.00 0.00 N ATOM 442 CA LEU A 32 0.918 6.365 -2.091 1.00 0.00 C ATOM 443 C LEU A 32 1.769 7.569 -1.702 1.00 0.00 C ATOM 444 O LEU A 32 2.811 7.826 -2.305 1.00 0.00 O ATOM 445 CB LEU A 32 -0.109 6.772 -3.149 1.00 0.00 C ATOM 446 CG LEU A 32 -0.873 5.629 -3.818 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.986 6.174 -4.699 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.075 4.758 -4.630 1.00 0.00 C ATOM 0 H LEU A 32 -0.755 5.651 -1.047 1.00 0.00 H new ATOM 0 HA LEU A 32 1.573 5.599 -2.506 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.832 7.443 -2.685 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.404 7.342 -3.924 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.323 5.014 -3.039 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.518 5.346 -5.167 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.680 6.755 -4.091 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.559 6.813 -5.472 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.486 3.949 -5.099 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.554 5.362 -5.400 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.836 4.338 -3.973 1.00 0.00 H new ATOM 460 N ARG A 33 1.319 8.304 -0.690 1.00 0.00 N ATOM 461 CA ARG A 33 2.039 9.480 -0.219 1.00 0.00 C ATOM 462 C ARG A 33 3.477 9.127 0.147 1.00 0.00 C ATOM 463 O ARG A 33 4.383 9.951 0.015 1.00 0.00 O ATOM 464 CB ARG A 33 1.329 10.090 0.990 1.00 0.00 C ATOM 465 CG ARG A 33 1.331 9.190 2.215 1.00 0.00 C ATOM 466 CD ARG A 33 0.507 9.787 3.346 1.00 0.00 C ATOM 467 NE ARG A 33 1.183 10.916 3.979 1.00 0.00 N ATOM 468 CZ ARG A 33 0.559 11.825 4.719 1.00 0.00 C ATOM 469 NH1 ARG A 33 -0.749 11.738 4.919 1.00 0.00 N ATOM 470 NH2 ARG A 33 1.243 12.824 5.262 1.00 0.00 N ATOM 0 H ARG A 33 0.458 8.105 -0.180 1.00 0.00 H new ATOM 0 HA ARG A 33 2.057 10.211 -1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.808 11.036 1.243 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.298 10.318 0.719 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.931 8.211 1.950 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.356 9.035 2.552 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.458 10.113 2.958 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.307 9.019 4.093 1.00 0.00 H new ATOM 0 HE ARG A 33 2.190 11.012 3.845 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.279 10.971 4.504 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.226 12.438 5.488 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.249 12.894 5.111 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.762 13.522 5.830 1.00 0.00 H new ATOM 484 N ILE A 34 3.680 7.897 0.608 1.00 0.00 N ATOM 485 CA ILE A 34 5.007 7.435 0.993 1.00 0.00 C ATOM 486 C ILE A 34 5.895 7.233 -0.231 1.00 0.00 C ATOM 487 O ILE A 34 7.111 7.080 -0.110 1.00 0.00 O ATOM 488 CB ILE A 34 4.937 6.115 1.784 1.00 0.00 C ATOM 489 CG1 ILE A 34 4.741 4.934 0.832 1.00 0.00 C ATOM 490 CG2 ILE A 34 3.812 6.171 2.807 1.00 0.00 C ATOM 491 CD1 ILE A 34 6.037 4.291 0.392 1.00 0.00 C ATOM 0 H ILE A 34 2.942 7.203 0.724 1.00 0.00 H new ATOM 0 HA ILE A 34 5.437 8.208 1.629 1.00 0.00 H new ATOM 0 HB ILE A 34 5.879 5.976 2.315 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.120 4.183 1.321 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.196 5.274 -0.049 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.775 5.231 3.358 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.992 6.992 3.501 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.863 6.330 2.295 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.821 3.461 -0.281 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.651 5.028 -0.125 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.574 3.920 1.265 1.00 0.00 H new ATOM 503 N HIS A 35 5.280 7.237 -1.409 1.00 0.00 N ATOM 504 CA HIS A 35 6.015 7.057 -2.656 1.00 0.00 C ATOM 505 C HIS A 35 6.183 8.387 -3.384 1.00 0.00 C ATOM 506 O HIS A 35 7.104 8.557 -4.184 1.00 0.00 O ATOM 507 CB HIS A 35 5.293 6.056 -3.558 1.00 0.00 C ATOM 508 CG HIS A 35 5.344 4.647 -3.052 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.522 3.949 -2.888 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.354 3.807 -2.670 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.253 2.739 -2.430 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.945 2.628 -2.288 1.00 0.00 N ATOM 0 H HIS A 35 4.275 7.363 -1.526 1.00 0.00 H new ATOM 0 HA HIS A 35 7.004 6.668 -2.413 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.251 6.359 -3.661 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.735 6.092 -4.554 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.455 4.310 -3.089 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.296 4.024 -2.666 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.980 1.971 -2.209 1.00 0.00 H new ATOM 520 N THR A 36 5.288 9.328 -3.102 1.00 0.00 N ATOM 521 CA THR A 36 5.336 10.642 -3.731 1.00 0.00 C ATOM 522 C THR A 36 6.093 11.640 -2.862 1.00 0.00 C ATOM 523 O THR A 36 5.646 12.768 -2.662 1.00 0.00 O ATOM 524 CB THR A 36 3.921 11.186 -4.003 1.00 0.00 C ATOM 525 OG1 THR A 36 3.022 10.749 -2.978 1.00 0.00 O ATOM 526 CG2 THR A 36 3.415 10.722 -5.361 1.00 0.00 C ATOM 0 H THR A 36 4.521 9.205 -2.442 1.00 0.00 H new ATOM 0 HA THR A 36 5.859 10.520 -4.679 1.00 0.00 H new ATOM 0 HB THR A 36 3.968 12.275 -4.003 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.125 11.101 -3.158 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.414 11.118 -5.531 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.085 11.082 -6.141 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.383 9.633 -5.384 1.00 0.00 H new ATOM 534 N GLY A 37 7.244 11.217 -2.349 1.00 0.00 N ATOM 535 CA GLY A 37 8.046 12.086 -1.508 1.00 0.00 C ATOM 536 C GLY A 37 8.954 12.995 -2.313 1.00 0.00 C ATOM 537 O GLY A 37 8.586 14.125 -2.631 1.00 0.00 O ATOM 0 H GLY A 37 7.636 10.287 -2.501 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.388 12.693 -0.886 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.650 11.478 -0.834 1.00 0.00 H new ATOM 541 N GLU A 38 10.144 12.501 -2.641 1.00 0.00 N ATOM 542 CA GLU A 38 11.107 13.279 -3.411 1.00 0.00 C ATOM 543 C GLU A 38 10.404 14.106 -4.484 1.00 0.00 C ATOM 544 O GLU A 38 9.667 13.571 -5.313 1.00 0.00 O ATOM 545 CB GLU A 38 12.141 12.355 -4.058 1.00 0.00 C ATOM 546 CG GLU A 38 13.439 13.056 -4.423 1.00 0.00 C ATOM 547 CD GLU A 38 14.372 13.208 -3.238 1.00 0.00 C ATOM 548 OE1 GLU A 38 13.886 13.159 -2.089 1.00 0.00 O ATOM 549 OE2 GLU A 38 15.590 13.377 -3.460 1.00 0.00 O ATOM 0 H GLU A 38 10.464 11.567 -2.386 1.00 0.00 H new ATOM 0 HA GLU A 38 11.616 13.959 -2.728 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.361 11.534 -3.375 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.710 11.915 -4.957 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.944 12.493 -5.208 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.213 14.041 -4.832 1.00 0.00 H new ATOM 556 N LYS A 39 10.639 15.413 -4.463 1.00 0.00 N ATOM 557 CA LYS A 39 10.030 16.316 -5.434 1.00 0.00 C ATOM 558 C LYS A 39 10.457 15.956 -6.853 1.00 0.00 C ATOM 559 O LYS A 39 11.592 15.549 -7.102 1.00 0.00 O ATOM 560 CB LYS A 39 10.416 17.764 -5.126 1.00 0.00 C ATOM 561 CG LYS A 39 9.915 18.254 -3.778 1.00 0.00 C ATOM 562 CD LYS A 39 8.439 18.614 -3.830 1.00 0.00 C ATOM 563 CE LYS A 39 7.893 18.926 -2.445 1.00 0.00 C ATOM 564 NZ LYS A 39 6.442 18.611 -2.337 1.00 0.00 N ATOM 0 H LYS A 39 11.247 15.872 -3.784 1.00 0.00 H new ATOM 0 HA LYS A 39 8.947 16.212 -5.361 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.502 17.856 -5.156 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.020 18.411 -5.909 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.076 17.481 -3.026 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.492 19.125 -3.469 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.296 19.476 -4.481 1.00 0.00 H new ATOM 0 HD3 LYS A 39 7.877 17.788 -4.266 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.445 18.354 -1.700 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.053 19.980 -2.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 6.108 18.837 -1.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.912 19.176 -3.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 6.291 17.599 -2.526 1.00 0.00 H new ATOM 578 N PRO A 40 9.527 16.109 -7.808 1.00 0.00 N ATOM 579 CA PRO A 40 9.785 15.808 -9.220 1.00 0.00 C ATOM 580 C PRO A 40 10.747 16.803 -9.859 1.00 0.00 C ATOM 581 O PRO A 40 10.718 17.994 -9.550 1.00 0.00 O ATOM 582 CB PRO A 40 8.400 15.913 -9.863 1.00 0.00 C ATOM 583 CG PRO A 40 7.639 16.836 -8.975 1.00 0.00 C ATOM 584 CD PRO A 40 8.153 16.590 -7.584 1.00 0.00 C ATOM 0 HA PRO A 40 10.258 14.834 -9.350 1.00 0.00 H new ATOM 0 HB2 PRO A 40 8.464 16.304 -10.879 1.00 0.00 H new ATOM 0 HB3 PRO A 40 7.918 14.937 -9.926 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.791 17.874 -9.269 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.568 16.641 -9.035 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.139 17.500 -6.984 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.549 15.851 -7.057 1.00 0.00 H new ATOM 592 N SER A 41 11.598 16.307 -10.751 1.00 0.00 N ATOM 593 CA SER A 41 12.571 17.153 -11.432 1.00 0.00 C ATOM 594 C SER A 41 11.873 18.205 -12.288 1.00 0.00 C ATOM 595 O SER A 41 10.796 17.963 -12.833 1.00 0.00 O ATOM 596 CB SER A 41 13.497 16.302 -12.303 1.00 0.00 C ATOM 597 OG SER A 41 14.353 17.117 -13.085 1.00 0.00 O ATOM 0 H SER A 41 11.634 15.324 -11.019 1.00 0.00 H new ATOM 0 HA SER A 41 13.165 17.664 -10.674 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.094 15.644 -11.671 1.00 0.00 H new ATOM 0 HB3 SER A 41 12.902 15.663 -12.956 1.00 0.00 H new ATOM 0 HG SER A 41 14.936 16.549 -13.631 1.00 0.00 H new ATOM 603 N GLY A 42 12.494 19.375 -12.402 1.00 0.00 N ATOM 604 CA GLY A 42 11.918 20.447 -13.192 1.00 0.00 C ATOM 605 C GLY A 42 10.898 21.256 -12.416 1.00 0.00 C ATOM 606 O GLY A 42 10.045 20.712 -11.715 1.00 0.00 O ATOM 0 H GLY A 42 13.386 19.599 -11.961 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.714 21.107 -13.538 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.445 20.026 -14.079 1.00 0.00 H new ATOM 610 N PRO A 43 10.981 22.590 -12.536 1.00 0.00 N ATOM 611 CA PRO A 43 10.066 23.504 -11.846 1.00 0.00 C ATOM 612 C PRO A 43 8.650 23.443 -12.409 1.00 0.00 C ATOM 613 O PRO A 43 8.402 22.786 -13.420 1.00 0.00 O ATOM 614 CB PRO A 43 10.683 24.882 -12.100 1.00 0.00 C ATOM 615 CG PRO A 43 11.461 24.722 -13.360 1.00 0.00 C ATOM 616 CD PRO A 43 11.972 23.307 -13.354 1.00 0.00 C ATOM 0 HA PRO A 43 9.962 23.256 -10.790 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.914 25.647 -12.204 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.326 25.186 -11.274 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.834 24.907 -14.232 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.285 25.434 -13.403 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.033 22.897 -14.362 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.971 23.242 -12.923 1.00 0.00 H new ATOM 624 N SER A 44 7.725 24.131 -11.749 1.00 0.00 N ATOM 625 CA SER A 44 6.333 24.152 -12.182 1.00 0.00 C ATOM 626 C SER A 44 6.086 25.295 -13.162 1.00 0.00 C ATOM 627 O SER A 44 5.158 26.085 -12.989 1.00 0.00 O ATOM 628 CB SER A 44 5.403 24.289 -10.975 1.00 0.00 C ATOM 629 OG SER A 44 5.179 23.033 -10.358 1.00 0.00 O ATOM 0 H SER A 44 7.914 24.682 -10.912 1.00 0.00 H new ATOM 0 HA SER A 44 6.122 23.210 -12.689 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.839 24.980 -10.253 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.452 24.717 -11.292 1.00 0.00 H new ATOM 0 HG SER A 44 4.583 23.148 -9.589 1.00 0.00 H new ATOM 635 N SER A 45 6.924 25.377 -14.190 1.00 0.00 N ATOM 636 CA SER A 45 6.800 26.425 -15.196 1.00 0.00 C ATOM 637 C SER A 45 6.032 25.921 -16.414 1.00 0.00 C ATOM 638 O SER A 45 6.618 25.385 -17.354 1.00 0.00 O ATOM 639 CB SER A 45 8.184 26.920 -15.621 1.00 0.00 C ATOM 640 OG SER A 45 8.082 27.974 -16.562 1.00 0.00 O ATOM 0 H SER A 45 7.696 24.730 -14.348 1.00 0.00 H new ATOM 0 HA SER A 45 6.245 27.253 -14.755 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.736 27.262 -14.746 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.751 26.096 -16.053 1.00 0.00 H new ATOM 0 HG SER A 45 8.980 28.273 -16.816 1.00 0.00 H new ATOM 646 N GLY A 46 4.714 26.098 -16.390 1.00 0.00 N ATOM 647 CA GLY A 46 3.886 25.656 -17.497 1.00 0.00 C ATOM 648 C GLY A 46 2.825 24.662 -17.067 1.00 0.00 C ATOM 649 O GLY A 46 1.931 24.362 -17.856 1.00 0.00 O ATOM 0 H GLY A 46 4.205 26.539 -15.624 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.405 26.521 -17.955 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.518 25.201 -18.260 1.00 0.00 H new TER 653 GLY A 46 HETATM 654 ZN ZN A 201 3.453 1.449 -2.347 1.00 0.00 ZN