USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 290 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 30 HIS HE2 : A 30 HIS NE2 : A 38 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 38 ZNZN :(H bumps) USER MOD Set 1.1: A 3 THR OG1 : rot -79:sc= 1.66 USER MOD Set 1.2: A 6 SER OG : rot 28:sc= 0.508 USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.0915 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.114 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.449 X(o=-0.45,f=-0.17) USER MOD Single : A 20 SER OG : rot 113:sc= -1.71! USER MOD Single : A 22 SER OG : rot 180:sc= 0.154 USER MOD Single : A 24 SER OG : rot 79:sc= 1.1 USER MOD Single : A 26 HIS : no HD1:sc= -0.503 K(o=-0.5,f=0.12) USER MOD Single : A 32 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.167) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.031 5.367 -3.148 1.00 0.00 N ATOM 2 CA GLY A 1 8.726 5.717 -1.739 1.00 0.00 C ATOM 3 C GLY A 1 9.419 4.782 -0.777 1.00 0.00 C ATOM 4 O GLY A 1 9.834 3.693 -1.166 1.00 0.00 O ATOM 0 H1 GLY A 1 9.584 6.132 -3.584 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.580 4.484 -3.175 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.143 5.239 -3.674 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.039 6.742 -1.541 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.649 5.675 -1.577 1.00 0.00 H new ATOM 10 N SER A 2 9.558 5.197 0.472 1.00 0.00 N ATOM 11 CA SER A 2 10.186 4.366 1.486 1.00 0.00 C ATOM 12 C SER A 2 9.570 4.645 2.853 1.00 0.00 C ATOM 13 O SER A 2 9.684 5.755 3.379 1.00 0.00 O ATOM 14 CB SER A 2 11.700 4.615 1.531 1.00 0.00 C ATOM 15 OG SER A 2 12.123 5.453 0.464 1.00 0.00 O ATOM 0 H SER A 2 9.243 6.107 0.808 1.00 0.00 H new ATOM 0 HA SER A 2 10.015 3.321 1.226 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.966 5.075 2.483 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.228 3.663 1.478 1.00 0.00 H new ATOM 0 HG SER A 2 13.091 5.593 0.522 1.00 0.00 H new ATOM 21 N THR A 3 8.913 3.642 3.421 1.00 0.00 N ATOM 22 CA THR A 3 8.278 3.780 4.724 1.00 0.00 C ATOM 23 C THR A 3 9.311 3.823 5.843 1.00 0.00 C ATOM 24 O THR A 3 8.966 3.875 7.024 1.00 0.00 O ATOM 25 CB THR A 3 7.293 2.626 4.993 1.00 0.00 C ATOM 26 OG1 THR A 3 7.839 1.386 4.516 1.00 0.00 O ATOM 27 CG2 THR A 3 5.958 2.888 4.320 1.00 0.00 C ATOM 0 H THR A 3 8.806 2.720 2.997 1.00 0.00 H new ATOM 0 HA THR A 3 7.730 4.722 4.708 1.00 0.00 H new ATOM 0 HB THR A 3 7.135 2.560 6.069 1.00 0.00 H new ATOM 0 HG1 THR A 3 7.721 1.329 3.545 1.00 0.00 H new ATOM 0 HG21 THR A 3 5.279 2.060 4.524 1.00 0.00 H new ATOM 0 HG22 THR A 3 5.530 3.812 4.708 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.105 2.980 3.244 1.00 0.00 H new ATOM 35 N ARG A 4 10.575 3.800 5.444 1.00 0.00 N ATOM 36 CA ARG A 4 11.703 3.814 6.369 1.00 0.00 C ATOM 37 C ARG A 4 11.592 2.654 7.352 1.00 0.00 C ATOM 38 O ARG A 4 11.743 2.819 8.565 1.00 0.00 O ATOM 39 CB ARG A 4 11.783 5.157 7.101 1.00 0.00 C ATOM 40 CG ARG A 4 12.589 6.205 6.347 1.00 0.00 C ATOM 41 CD ARG A 4 11.809 7.500 6.169 1.00 0.00 C ATOM 42 NE ARG A 4 11.160 7.584 4.857 1.00 0.00 N ATOM 43 CZ ARG A 4 11.364 8.571 3.979 1.00 0.00 C ATOM 44 NH1 ARG A 4 12.249 9.527 4.235 1.00 0.00 N ATOM 45 NH2 ARG A 4 10.689 8.592 2.835 1.00 0.00 N ATOM 0 H ARG A 4 10.850 3.771 4.462 1.00 0.00 H new ATOM 0 HA ARG A 4 12.625 3.690 5.801 1.00 0.00 H new ATOM 0 HB2 ARG A 4 10.774 5.534 7.266 1.00 0.00 H new ATOM 0 HB3 ARG A 4 12.230 5.002 8.083 1.00 0.00 H new ATOM 0 HG2 ARG A 4 13.514 6.409 6.886 1.00 0.00 H new ATOM 0 HG3 ARG A 4 12.870 5.813 5.370 1.00 0.00 H new ATOM 0 HD2 ARG A 4 11.053 7.577 6.951 1.00 0.00 H new ATOM 0 HD3 ARG A 4 12.483 8.347 6.293 1.00 0.00 H new ATOM 0 HE ARG A 4 10.511 6.841 4.597 1.00 0.00 H new ATOM 0 HH11 ARG A 4 12.779 9.511 5.107 1.00 0.00 H new ATOM 0 HH12 ARG A 4 12.399 10.277 3.560 1.00 0.00 H new ATOM 0 HH21 ARG A 4 10.015 7.855 2.627 1.00 0.00 H new ATOM 0 HH22 ARG A 4 10.844 9.345 2.165 1.00 0.00 H new ATOM 59 N GLY A 5 11.275 1.487 6.810 1.00 0.00 N ATOM 60 CA GLY A 5 11.105 0.298 7.618 1.00 0.00 C ATOM 61 C GLY A 5 10.888 -0.927 6.755 1.00 0.00 C ATOM 62 O GLY A 5 11.849 -1.584 6.350 1.00 0.00 O ATOM 0 H GLY A 5 11.131 1.343 5.811 1.00 0.00 H new ATOM 0 HA2 GLY A 5 11.985 0.153 8.245 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.255 0.429 8.287 1.00 0.00 H new ATOM 66 N SER A 6 9.637 -1.169 6.386 1.00 0.00 N ATOM 67 CA SER A 6 9.298 -2.267 5.495 1.00 0.00 C ATOM 68 C SER A 6 9.787 -1.965 4.084 1.00 0.00 C ATOM 69 O SER A 6 9.193 -1.155 3.382 1.00 0.00 O ATOM 70 CB SER A 6 7.783 -2.486 5.495 1.00 0.00 C ATOM 71 OG SER A 6 7.082 -1.249 5.460 1.00 0.00 O ATOM 0 H SER A 6 8.837 -0.615 6.693 1.00 0.00 H new ATOM 0 HA SER A 6 9.787 -3.176 5.846 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.501 -3.091 4.633 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.494 -3.045 6.385 1.00 0.00 H new ATOM 0 HG SER A 6 7.632 -0.574 5.011 1.00 0.00 H new ATOM 77 N THR A 7 10.914 -2.549 3.709 1.00 0.00 N ATOM 78 CA THR A 7 11.532 -2.253 2.427 1.00 0.00 C ATOM 79 C THR A 7 10.919 -3.079 1.301 1.00 0.00 C ATOM 80 O THR A 7 11.561 -3.984 0.771 1.00 0.00 O ATOM 81 CB THR A 7 13.045 -2.525 2.490 1.00 0.00 C ATOM 82 OG1 THR A 7 13.350 -3.281 3.675 1.00 0.00 O ATOM 83 CG2 THR A 7 13.835 -1.228 2.494 1.00 0.00 C ATOM 0 H THR A 7 11.419 -3.231 4.275 1.00 0.00 H new ATOM 0 HA THR A 7 11.353 -1.199 2.216 1.00 0.00 H new ATOM 0 HB THR A 7 13.328 -3.094 1.605 1.00 0.00 H new ATOM 0 HG1 THR A 7 14.314 -3.455 3.713 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.901 -1.451 2.539 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.620 -0.668 1.584 1.00 0.00 H new ATOM 0 HG23 THR A 7 13.552 -0.632 3.362 1.00 0.00 H new ATOM 91 N GLY A 8 9.696 -2.718 0.910 1.00 0.00 N ATOM 92 CA GLY A 8 9.013 -3.392 -0.184 1.00 0.00 C ATOM 93 C GLY A 8 8.993 -4.898 -0.034 1.00 0.00 C ATOM 94 O GLY A 8 9.246 -5.630 -0.990 1.00 0.00 O ATOM 0 H GLY A 8 9.162 -1.962 1.338 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.988 -3.025 -0.245 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.501 -3.133 -1.124 1.00 0.00 H new ATOM 98 N ILE A 9 8.684 -5.354 1.166 1.00 0.00 N ATOM 99 CA ILE A 9 8.581 -6.776 1.444 1.00 0.00 C ATOM 100 C ILE A 9 7.258 -7.316 0.903 1.00 0.00 C ATOM 101 O ILE A 9 6.359 -6.533 0.586 1.00 0.00 O ATOM 102 CB ILE A 9 8.665 -7.054 2.960 1.00 0.00 C ATOM 103 CG1 ILE A 9 9.557 -6.024 3.655 1.00 0.00 C ATOM 104 CG2 ILE A 9 9.184 -8.460 3.222 1.00 0.00 C ATOM 105 CD1 ILE A 9 9.266 -5.880 5.134 1.00 0.00 C ATOM 0 H ILE A 9 8.498 -4.755 1.970 1.00 0.00 H new ATOM 0 HA ILE A 9 9.415 -7.277 0.952 1.00 0.00 H new ATOM 0 HB ILE A 9 7.659 -6.972 3.371 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.601 -6.310 3.523 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.428 -5.056 3.171 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.235 -8.635 4.297 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.511 -9.187 2.768 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.179 -8.567 2.789 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.934 -5.134 5.565 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.232 -5.565 5.272 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.423 -6.838 5.631 1.00 0.00 H new ATOM 117 N LYS A 10 7.129 -8.644 0.837 1.00 0.00 N ATOM 118 CA LYS A 10 5.891 -9.290 0.394 1.00 0.00 C ATOM 119 C LYS A 10 5.640 -9.062 -1.095 1.00 0.00 C ATOM 120 O LYS A 10 6.087 -8.069 -1.672 1.00 0.00 O ATOM 121 CB LYS A 10 4.694 -8.805 1.219 1.00 0.00 C ATOM 122 CG LYS A 10 4.420 -9.662 2.443 1.00 0.00 C ATOM 123 CD LYS A 10 4.369 -8.827 3.710 1.00 0.00 C ATOM 124 CE LYS A 10 5.530 -9.146 4.639 1.00 0.00 C ATOM 125 NZ LYS A 10 5.208 -10.254 5.575 1.00 0.00 N ATOM 0 H LYS A 10 7.872 -9.296 1.087 1.00 0.00 H new ATOM 0 HA LYS A 10 6.010 -10.362 0.553 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.873 -7.778 1.536 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.807 -8.793 0.586 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.474 -10.188 2.315 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.197 -10.421 2.538 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.391 -7.769 3.450 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.427 -9.009 4.228 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.405 -9.415 4.047 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.793 -8.255 5.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.027 -10.438 6.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.390 -9.988 6.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.982 -11.112 5.033 1.00 0.00 H new ATOM 139 N PRO A 11 5.006 -10.035 -1.767 1.00 0.00 N ATOM 140 CA PRO A 11 4.739 -9.959 -3.209 1.00 0.00 C ATOM 141 C PRO A 11 3.801 -8.807 -3.566 1.00 0.00 C ATOM 142 O PRO A 11 3.619 -8.485 -4.739 1.00 0.00 O ATOM 143 CB PRO A 11 4.075 -11.304 -3.531 1.00 0.00 C ATOM 144 CG PRO A 11 3.561 -11.796 -2.226 1.00 0.00 C ATOM 145 CD PRO A 11 4.536 -11.307 -1.195 1.00 0.00 C ATOM 0 HA PRO A 11 5.651 -9.775 -3.777 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.268 -11.184 -4.254 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.789 -12.004 -3.964 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.559 -11.413 -2.030 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.494 -12.884 -2.217 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.060 -11.163 -0.225 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.355 -12.011 -1.047 1.00 0.00 H new ATOM 153 N PHE A 12 3.205 -8.197 -2.548 1.00 0.00 N ATOM 154 CA PHE A 12 2.289 -7.087 -2.740 1.00 0.00 C ATOM 155 C PHE A 12 2.683 -5.912 -1.852 1.00 0.00 C ATOM 156 O PHE A 12 2.261 -5.818 -0.701 1.00 0.00 O ATOM 157 CB PHE A 12 0.857 -7.526 -2.427 1.00 0.00 C ATOM 158 CG PHE A 12 0.400 -8.701 -3.245 1.00 0.00 C ATOM 159 CD1 PHE A 12 0.358 -8.627 -4.630 1.00 0.00 C ATOM 160 CD2 PHE A 12 0.018 -9.880 -2.630 1.00 0.00 C ATOM 161 CE1 PHE A 12 -0.055 -9.711 -5.382 1.00 0.00 C ATOM 162 CE2 PHE A 12 -0.397 -10.966 -3.376 1.00 0.00 C ATOM 163 CZ PHE A 12 -0.435 -10.881 -4.754 1.00 0.00 C ATOM 0 H PHE A 12 3.344 -8.459 -1.572 1.00 0.00 H new ATOM 0 HA PHE A 12 2.342 -6.769 -3.781 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.786 -7.780 -1.369 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.182 -6.688 -2.600 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.651 -7.713 -5.126 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.045 -9.952 -1.553 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.080 -9.643 -6.460 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.691 -11.880 -2.882 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.761 -11.728 -5.339 1.00 0.00 H new ATOM 173 N GLN A 13 3.514 -5.036 -2.379 1.00 0.00 N ATOM 174 CA GLN A 13 3.959 -3.873 -1.647 1.00 0.00 C ATOM 175 C GLN A 13 3.320 -2.612 -2.226 1.00 0.00 C ATOM 176 O GLN A 13 2.982 -2.576 -3.411 1.00 0.00 O ATOM 177 CB GLN A 13 5.479 -3.798 -1.719 1.00 0.00 C ATOM 178 CG GLN A 13 5.995 -3.196 -3.008 1.00 0.00 C ATOM 179 CD GLN A 13 7.241 -3.891 -3.525 1.00 0.00 C ATOM 180 OE1 GLN A 13 8.208 -3.238 -3.918 1.00 0.00 O ATOM 181 NE2 GLN A 13 7.229 -5.214 -3.531 1.00 0.00 N ATOM 0 H GLN A 13 3.897 -5.111 -3.321 1.00 0.00 H new ATOM 0 HA GLN A 13 3.655 -3.951 -0.603 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.846 -3.207 -0.879 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.890 -4.801 -1.606 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.214 -3.249 -3.766 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.213 -2.140 -2.849 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.408 -5.718 -3.197 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.041 -5.730 -3.870 1.00 0.00 H new ATOM 190 N CYS A 14 3.162 -1.575 -1.406 1.00 0.00 N ATOM 191 CA CYS A 14 2.590 -0.330 -1.891 1.00 0.00 C ATOM 192 C CYS A 14 3.549 0.336 -2.869 1.00 0.00 C ATOM 193 O CYS A 14 4.719 0.548 -2.556 1.00 0.00 O ATOM 194 CB CYS A 14 2.265 0.656 -0.759 1.00 0.00 C ATOM 195 SG CYS A 14 1.673 2.257 -1.414 1.00 0.00 S ATOM 0 H CYS A 14 3.419 -1.574 -0.419 1.00 0.00 H new ATOM 0 HA CYS A 14 1.653 -0.587 -2.386 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.505 0.225 -0.107 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.154 0.817 -0.149 1.00 0.00 H new ATOM 200 N PRO A 15 3.059 0.702 -4.058 1.00 0.00 N ATOM 201 CA PRO A 15 3.875 1.370 -5.069 1.00 0.00 C ATOM 202 C PRO A 15 4.116 2.842 -4.744 1.00 0.00 C ATOM 203 O PRO A 15 4.836 3.535 -5.463 1.00 0.00 O ATOM 204 CB PRO A 15 3.038 1.232 -6.339 1.00 0.00 C ATOM 205 CG PRO A 15 1.629 1.162 -5.860 1.00 0.00 C ATOM 206 CD PRO A 15 1.673 0.486 -4.515 1.00 0.00 C ATOM 0 HA PRO A 15 4.871 0.933 -5.146 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.188 2.081 -7.006 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.311 0.337 -6.897 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.196 2.159 -5.780 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.009 0.600 -6.558 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.951 0.922 -3.824 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.438 -0.576 -4.593 1.00 0.00 H new ATOM 214 N ASP A 16 3.484 3.324 -3.683 1.00 0.00 N ATOM 215 CA ASP A 16 3.606 4.725 -3.299 1.00 0.00 C ATOM 216 C ASP A 16 4.443 4.870 -2.041 1.00 0.00 C ATOM 217 O ASP A 16 5.228 5.809 -1.910 1.00 0.00 O ATOM 218 CB ASP A 16 2.220 5.335 -3.068 1.00 0.00 C ATOM 219 CG ASP A 16 2.262 6.843 -2.907 1.00 0.00 C ATOM 220 OD1 ASP A 16 2.173 7.555 -3.927 1.00 0.00 O ATOM 221 OD2 ASP A 16 2.372 7.325 -1.761 1.00 0.00 O ATOM 0 H ASP A 16 2.883 2.768 -3.074 1.00 0.00 H new ATOM 0 HA ASP A 16 4.102 5.255 -4.112 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.572 5.081 -3.907 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.776 4.891 -2.177 1.00 0.00 H new ATOM 226 N CYS A 17 4.238 3.965 -1.096 1.00 0.00 N ATOM 227 CA CYS A 17 4.920 4.048 0.187 1.00 0.00 C ATOM 228 C CYS A 17 6.022 3.007 0.322 1.00 0.00 C ATOM 229 O CYS A 17 6.992 3.250 1.023 1.00 0.00 O ATOM 230 CB CYS A 17 3.925 3.900 1.335 1.00 0.00 C ATOM 231 SG CYS A 17 2.435 4.925 1.167 1.00 0.00 S ATOM 0 H CYS A 17 3.608 3.168 -1.192 1.00 0.00 H new ATOM 0 HA CYS A 17 5.386 5.032 0.235 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.626 2.854 1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.425 4.156 2.269 1.00 0.00 H new ATOM 236 N ASP A 18 5.797 1.843 -0.299 1.00 0.00 N ATOM 237 CA ASP A 18 6.675 0.655 -0.226 1.00 0.00 C ATOM 238 C ASP A 18 6.365 -0.177 1.022 1.00 0.00 C ATOM 239 O ASP A 18 7.119 -1.081 1.387 1.00 0.00 O ATOM 240 CB ASP A 18 8.187 1.001 -0.338 1.00 0.00 C ATOM 241 CG ASP A 18 8.974 1.088 0.976 1.00 0.00 C ATOM 242 OD1 ASP A 18 8.402 1.398 2.037 1.00 0.00 O ATOM 243 OD2 ASP A 18 10.203 0.858 0.938 1.00 0.00 O ATOM 0 H ASP A 18 4.976 1.691 -0.885 1.00 0.00 H new ATOM 0 HA ASP A 18 6.452 0.046 -1.102 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.662 0.250 -0.970 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.280 1.957 -0.854 1.00 0.00 H new ATOM 248 N ARG A 19 5.129 -0.028 1.505 1.00 0.00 N ATOM 249 CA ARG A 19 4.599 -0.891 2.561 1.00 0.00 C ATOM 250 C ARG A 19 4.503 -2.325 2.063 1.00 0.00 C ATOM 251 O ARG A 19 4.665 -2.578 0.879 1.00 0.00 O ATOM 252 CB ARG A 19 3.215 -0.420 3.008 1.00 0.00 C ATOM 253 CG ARG A 19 3.023 1.079 2.934 1.00 0.00 C ATOM 254 CD ARG A 19 2.243 1.592 4.127 1.00 0.00 C ATOM 255 NE ARG A 19 0.940 0.940 4.258 1.00 0.00 N ATOM 256 CZ ARG A 19 0.350 0.704 5.437 1.00 0.00 C ATOM 257 NH1 ARG A 19 0.927 1.113 6.561 1.00 0.00 N ATOM 258 NH2 ARG A 19 -0.829 0.093 5.491 1.00 0.00 N ATOM 0 H ARG A 19 4.476 0.685 1.180 1.00 0.00 H new ATOM 0 HA ARG A 19 5.280 -0.841 3.411 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.460 -0.904 2.389 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.044 -0.748 4.033 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.995 1.571 2.893 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.497 1.336 2.015 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.822 1.428 5.036 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.101 2.668 4.030 1.00 0.00 H new ATOM 0 HE ARG A 19 0.456 0.650 3.408 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.819 1.607 6.526 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.478 0.934 7.459 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.291 -0.200 4.630 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.271 -0.083 6.393 1.00 0.00 H new ATOM 272 N SER A 20 4.210 -3.259 2.953 1.00 0.00 N ATOM 273 CA SER A 20 4.141 -4.662 2.557 1.00 0.00 C ATOM 274 C SER A 20 2.843 -5.325 2.997 1.00 0.00 C ATOM 275 O SER A 20 2.341 -5.073 4.096 1.00 0.00 O ATOM 276 CB SER A 20 5.326 -5.424 3.140 1.00 0.00 C ATOM 277 OG SER A 20 6.287 -4.536 3.681 1.00 0.00 O ATOM 0 H SER A 20 4.019 -3.080 3.939 1.00 0.00 H new ATOM 0 HA SER A 20 4.173 -4.692 1.468 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.978 -6.105 3.917 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.787 -6.035 2.364 1.00 0.00 H new ATOM 0 HG SER A 20 6.321 -4.645 4.654 1.00 0.00 H new ATOM 283 N PHE A 21 2.290 -6.145 2.108 1.00 0.00 N ATOM 284 CA PHE A 21 1.047 -6.857 2.364 1.00 0.00 C ATOM 285 C PHE A 21 1.108 -8.253 1.757 1.00 0.00 C ATOM 286 O PHE A 21 1.510 -8.426 0.608 1.00 0.00 O ATOM 287 CB PHE A 21 -0.144 -6.093 1.779 1.00 0.00 C ATOM 288 CG PHE A 21 -0.202 -4.655 2.200 1.00 0.00 C ATOM 289 CD1 PHE A 21 0.472 -3.683 1.481 1.00 0.00 C ATOM 290 CD2 PHE A 21 -0.926 -4.278 3.317 1.00 0.00 C ATOM 291 CE1 PHE A 21 0.425 -2.362 1.868 1.00 0.00 C ATOM 292 CE2 PHE A 21 -0.977 -2.956 3.708 1.00 0.00 C ATOM 293 CZ PHE A 21 -0.302 -1.999 2.982 1.00 0.00 C ATOM 0 H PHE A 21 2.693 -6.333 1.190 1.00 0.00 H new ATOM 0 HA PHE A 21 0.916 -6.938 3.443 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.097 -6.142 0.691 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -1.066 -6.589 2.081 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.041 -3.964 0.607 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.456 -5.026 3.888 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.956 -1.612 1.300 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.545 -2.672 4.582 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.342 -0.963 3.286 1.00 0.00 H new ATOM 303 N SER A 22 0.737 -9.250 2.540 1.00 0.00 N ATOM 304 CA SER A 22 0.747 -10.627 2.072 1.00 0.00 C ATOM 305 C SER A 22 -0.365 -10.841 1.046 1.00 0.00 C ATOM 306 O SER A 22 -0.213 -11.604 0.091 1.00 0.00 O ATOM 307 CB SER A 22 0.565 -11.566 3.260 1.00 0.00 C ATOM 308 OG SER A 22 0.380 -10.823 4.458 1.00 0.00 O ATOM 0 H SER A 22 0.425 -9.133 3.504 1.00 0.00 H new ATOM 0 HA SER A 22 1.702 -10.841 1.592 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.295 -12.214 3.091 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.437 -12.213 3.357 1.00 0.00 H new ATOM 0 HG SER A 22 0.263 -11.440 5.211 1.00 0.00 H new ATOM 314 N ARG A 23 -1.477 -10.142 1.251 1.00 0.00 N ATOM 315 CA ARG A 23 -2.614 -10.209 0.350 1.00 0.00 C ATOM 316 C ARG A 23 -2.718 -8.934 -0.465 1.00 0.00 C ATOM 317 O ARG A 23 -2.613 -7.833 0.079 1.00 0.00 O ATOM 318 CB ARG A 23 -3.905 -10.411 1.146 1.00 0.00 C ATOM 319 CG ARG A 23 -4.175 -11.857 1.523 1.00 0.00 C ATOM 320 CD ARG A 23 -5.622 -12.228 1.263 1.00 0.00 C ATOM 321 NE ARG A 23 -6.529 -11.628 2.239 1.00 0.00 N ATOM 322 CZ ARG A 23 -7.206 -12.322 3.158 1.00 0.00 C ATOM 323 NH1 ARG A 23 -7.094 -13.642 3.213 1.00 0.00 N ATOM 324 NH2 ARG A 23 -8.012 -11.696 4.004 1.00 0.00 N ATOM 0 H ARG A 23 -1.612 -9.516 2.045 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.469 -11.053 -0.325 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.857 -9.811 2.055 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.744 -10.036 0.560 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.520 -12.514 0.951 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.940 -12.011 2.576 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.904 -11.905 0.261 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.728 -13.313 1.290 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.653 -10.616 2.217 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.490 -14.131 2.552 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.612 -14.169 3.916 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.116 -10.683 3.954 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.528 -12.228 4.705 1.00 0.00 H new ATOM 338 N SER A 24 -3.055 -9.084 -1.737 1.00 0.00 N ATOM 339 CA SER A 24 -3.314 -7.945 -2.604 1.00 0.00 C ATOM 340 C SER A 24 -4.537 -7.190 -2.092 1.00 0.00 C ATOM 341 O SER A 24 -4.660 -5.974 -2.255 1.00 0.00 O ATOM 342 CB SER A 24 -3.550 -8.425 -4.035 1.00 0.00 C ATOM 343 OG SER A 24 -2.722 -7.740 -4.959 1.00 0.00 O ATOM 0 H SER A 24 -3.156 -9.990 -2.194 1.00 0.00 H new ATOM 0 HA SER A 24 -2.452 -7.278 -2.598 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.356 -9.496 -4.097 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.596 -8.274 -4.302 1.00 0.00 H new ATOM 0 HG SER A 24 -1.817 -8.115 -4.927 1.00 0.00 H new ATOM 349 N ASP A 25 -5.402 -7.926 -1.403 1.00 0.00 N ATOM 350 CA ASP A 25 -6.577 -7.368 -0.768 1.00 0.00 C ATOM 351 C ASP A 25 -6.179 -6.405 0.351 1.00 0.00 C ATOM 352 O ASP A 25 -6.737 -5.316 0.474 1.00 0.00 O ATOM 353 CB ASP A 25 -7.431 -8.520 -0.234 1.00 0.00 C ATOM 354 CG ASP A 25 -7.764 -8.409 1.242 1.00 0.00 C ATOM 355 OD1 ASP A 25 -8.791 -7.784 1.582 1.00 0.00 O ATOM 356 OD2 ASP A 25 -7.007 -8.965 2.066 1.00 0.00 O ATOM 0 H ASP A 25 -5.302 -8.933 -1.272 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.156 -6.795 -1.492 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.360 -8.564 -0.803 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.906 -9.459 -0.408 1.00 0.00 H new ATOM 361 N HIS A 26 -5.144 -6.776 1.100 1.00 0.00 N ATOM 362 CA HIS A 26 -4.626 -5.927 2.165 1.00 0.00 C ATOM 363 C HIS A 26 -3.966 -4.687 1.582 1.00 0.00 C ATOM 364 O HIS A 26 -4.113 -3.587 2.116 1.00 0.00 O ATOM 365 CB HIS A 26 -3.630 -6.699 3.034 1.00 0.00 C ATOM 366 CG HIS A 26 -4.242 -7.280 4.268 1.00 0.00 C ATOM 367 ND1 HIS A 26 -3.566 -7.396 5.460 1.00 0.00 N ATOM 368 CD2 HIS A 26 -5.481 -7.776 4.491 1.00 0.00 C ATOM 369 CE1 HIS A 26 -4.357 -7.937 6.364 1.00 0.00 C ATOM 370 NE2 HIS A 26 -5.525 -8.177 5.803 1.00 0.00 N ATOM 0 H HIS A 26 -4.648 -7.660 0.988 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.462 -5.616 2.791 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.190 -7.502 2.443 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.817 -6.032 3.320 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.284 -7.844 3.772 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.093 -8.148 7.390 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.331 -8.593 6.268 1.00 0.00 H new ATOM 379 N LEU A 27 -3.304 -4.868 0.444 1.00 0.00 N ATOM 380 CA LEU A 27 -2.702 -3.761 -0.288 1.00 0.00 C ATOM 381 C LEU A 27 -3.754 -2.706 -0.598 1.00 0.00 C ATOM 382 O LEU A 27 -3.623 -1.541 -0.214 1.00 0.00 O ATOM 383 CB LEU A 27 -2.090 -4.264 -1.603 1.00 0.00 C ATOM 384 CG LEU A 27 -1.150 -3.293 -2.333 1.00 0.00 C ATOM 385 CD1 LEU A 27 -0.638 -2.199 -1.407 1.00 0.00 C ATOM 386 CD2 LEU A 27 0.008 -4.042 -2.961 1.00 0.00 C ATOM 0 H LEU A 27 -3.171 -5.780 0.006 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.919 -3.324 0.331 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.539 -5.181 -1.395 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.903 -4.527 -2.280 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.727 -2.812 -3.123 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.023 -1.533 -1.961 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.481 -1.630 -1.015 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.089 -2.650 -0.580 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.662 -3.337 -3.473 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.570 -4.560 -2.184 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.375 -4.769 -3.678 1.00 0.00 H new ATOM 398 N ALA A 28 -4.781 -3.130 -1.324 1.00 0.00 N ATOM 399 CA ALA A 28 -5.852 -2.245 -1.753 1.00 0.00 C ATOM 400 C ALA A 28 -6.501 -1.524 -0.572 1.00 0.00 C ATOM 401 O ALA A 28 -6.849 -0.351 -0.681 1.00 0.00 O ATOM 402 CB ALA A 28 -6.894 -3.025 -2.534 1.00 0.00 C ATOM 0 H ALA A 28 -4.893 -4.096 -1.631 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.414 -1.484 -2.400 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.691 -2.352 -2.850 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.430 -3.475 -3.412 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.311 -3.809 -1.902 1.00 0.00 H new ATOM 408 N LEU A 29 -6.640 -2.220 0.558 1.00 0.00 N ATOM 409 CA LEU A 29 -7.218 -1.624 1.763 1.00 0.00 C ATOM 410 C LEU A 29 -6.465 -0.356 2.153 1.00 0.00 C ATOM 411 O LEU A 29 -7.070 0.678 2.435 1.00 0.00 O ATOM 412 CB LEU A 29 -7.189 -2.612 2.928 1.00 0.00 C ATOM 413 CG LEU A 29 -8.106 -3.827 2.788 1.00 0.00 C ATOM 414 CD1 LEU A 29 -7.829 -4.828 3.898 1.00 0.00 C ATOM 415 CD2 LEU A 29 -9.567 -3.401 2.805 1.00 0.00 C ATOM 0 H LEU A 29 -6.361 -3.195 0.663 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.254 -1.370 1.541 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.166 -2.965 3.056 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.459 -2.079 3.840 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.901 -4.306 1.830 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.489 -5.688 3.786 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.791 -5.157 3.841 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.007 -4.358 4.865 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.204 -4.280 2.704 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -9.789 -2.899 3.747 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.757 -2.719 1.976 1.00 0.00 H new ATOM 427 N HIS A 30 -5.140 -0.432 2.121 1.00 0.00 N ATOM 428 CA HIS A 30 -4.303 0.718 2.425 1.00 0.00 C ATOM 429 C HIS A 30 -4.301 1.694 1.254 1.00 0.00 C ATOM 430 O HIS A 30 -4.180 2.907 1.433 1.00 0.00 O ATOM 431 CB HIS A 30 -2.866 0.267 2.737 1.00 0.00 C ATOM 432 CG HIS A 30 -1.819 1.317 2.476 1.00 0.00 C ATOM 433 ND1 HIS A 30 -1.647 2.430 3.259 1.00 0.00 N ATOM 434 CD2 HIS A 30 -0.907 1.420 1.471 1.00 0.00 C ATOM 435 CE1 HIS A 30 -0.665 3.161 2.723 1.00 0.00 C ATOM 436 NE2 HIS A 30 -0.174 2.599 1.632 1.00 0.00 N ATOM 0 H HIS A 30 -4.623 -1.280 1.887 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.711 1.220 3.302 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.811 -0.033 3.783 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.636 -0.615 2.140 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.175 2.659 4.101 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.771 0.703 0.674 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.315 4.097 3.132 1.00 0.00 H new ATOM 444 N ARG A 31 -4.341 1.148 0.052 1.00 0.00 N ATOM 445 CA ARG A 31 -4.211 1.951 -1.147 1.00 0.00 C ATOM 446 C ARG A 31 -5.496 2.718 -1.440 1.00 0.00 C ATOM 447 O ARG A 31 -5.575 3.463 -2.415 1.00 0.00 O ATOM 448 CB ARG A 31 -3.840 1.078 -2.341 1.00 0.00 C ATOM 449 CG ARG A 31 -2.374 0.689 -2.366 1.00 0.00 C ATOM 450 CD ARG A 31 -1.881 0.447 -3.781 1.00 0.00 C ATOM 451 NE ARG A 31 -1.692 1.695 -4.519 1.00 0.00 N ATOM 452 CZ ARG A 31 -2.479 2.099 -5.518 1.00 0.00 C ATOM 453 NH1 ARG A 31 -3.535 1.375 -5.873 1.00 0.00 N ATOM 454 NH2 ARG A 31 -2.210 3.229 -6.161 1.00 0.00 N ATOM 0 H ARG A 31 -4.463 0.150 -0.118 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.413 2.673 -0.976 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.449 0.174 -2.325 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.084 1.610 -3.261 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.780 1.478 -1.904 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.226 -0.212 -1.770 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.939 -0.100 -3.747 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.596 -0.182 -4.311 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.910 2.294 -4.254 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.747 0.507 -5.381 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.134 1.687 -6.637 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.401 3.789 -5.891 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.812 3.537 -6.925 1.00 0.00 H new ATOM 468 N LYS A 32 -6.487 2.548 -0.572 1.00 0.00 N ATOM 469 CA LYS A 32 -7.758 3.244 -0.706 1.00 0.00 C ATOM 470 C LYS A 32 -7.550 4.749 -0.628 1.00 0.00 C ATOM 471 O LYS A 32 -8.257 5.516 -1.278 1.00 0.00 O ATOM 472 CB LYS A 32 -8.727 2.793 0.388 1.00 0.00 C ATOM 473 CG LYS A 32 -9.954 2.074 -0.143 1.00 0.00 C ATOM 474 CD LYS A 32 -9.576 0.962 -1.112 1.00 0.00 C ATOM 475 CE LYS A 32 -10.516 -0.223 -0.994 1.00 0.00 C ATOM 476 NZ LYS A 32 -10.387 -1.153 -2.145 1.00 0.00 N ATOM 0 H LYS A 32 -6.432 1.929 0.237 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.185 2.999 -1.679 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.201 2.134 1.078 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.046 3.664 0.960 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.520 1.655 0.689 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.607 2.789 -0.645 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.598 1.344 -2.132 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.554 0.638 -0.915 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.308 -0.760 -0.069 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.544 0.135 -0.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.262 -1.706 -2.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.222 -0.608 -3.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.587 -1.797 -1.983 1.00 0.00 H new ATOM 490 N ARG A 33 -6.547 5.159 0.137 1.00 0.00 N ATOM 491 CA ARG A 33 -6.215 6.571 0.270 1.00 0.00 C ATOM 492 C ARG A 33 -5.287 7.023 -0.857 1.00 0.00 C ATOM 493 O ARG A 33 -4.831 8.166 -0.881 1.00 0.00 O ATOM 494 CB ARG A 33 -5.574 6.843 1.635 1.00 0.00 C ATOM 495 CG ARG A 33 -4.169 6.285 1.785 1.00 0.00 C ATOM 496 CD ARG A 33 -3.432 6.953 2.934 1.00 0.00 C ATOM 497 NE ARG A 33 -2.190 7.586 2.494 1.00 0.00 N ATOM 498 CZ ARG A 33 -0.982 7.268 2.963 1.00 0.00 C ATOM 499 NH1 ARG A 33 -0.844 6.306 3.866 1.00 0.00 N ATOM 500 NH2 ARG A 33 0.089 7.910 2.522 1.00 0.00 N ATOM 0 H ARG A 33 -5.949 4.533 0.676 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.139 7.145 0.198 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.545 7.920 1.802 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.207 6.416 2.413 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.218 5.210 1.957 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.615 6.434 0.858 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.078 7.702 3.392 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.209 6.212 3.701 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.251 8.316 1.784 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.664 5.804 4.206 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.082 6.068 4.220 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.010 8.647 1.824 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.013 7.667 2.880 1.00 0.00 H new ATOM 514 N HIS A 34 -5.041 6.136 -1.813 1.00 0.00 N ATOM 515 CA HIS A 34 -4.214 6.466 -2.964 1.00 0.00 C ATOM 516 C HIS A 34 -5.071 6.559 -4.218 1.00 0.00 C ATOM 517 O HIS A 34 -4.557 6.682 -5.333 1.00 0.00 O ATOM 518 CB HIS A 34 -3.127 5.411 -3.170 1.00 0.00 C ATOM 519 CG HIS A 34 -2.104 5.362 -2.079 1.00 0.00 C ATOM 520 ND1 HIS A 34 -1.431 6.461 -1.596 1.00 0.00 N ATOM 521 CD2 HIS A 34 -1.614 4.299 -1.400 1.00 0.00 C ATOM 522 CE1 HIS A 34 -0.567 6.033 -0.666 1.00 0.00 C ATOM 523 NE2 HIS A 34 -0.637 4.722 -0.511 1.00 0.00 N ATOM 0 H HIS A 34 -5.403 5.182 -1.813 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.741 7.429 -2.775 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -3.598 4.432 -3.255 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -2.623 5.605 -4.117 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -1.566 7.428 -1.893 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -1.935 3.276 -1.531 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.101 6.677 -0.113 1.00 0.00 H new ATOM 531 N MET A 35 -6.380 6.480 -4.028 1.00 0.00 N ATOM 532 CA MET A 35 -7.320 6.514 -5.139 1.00 0.00 C ATOM 533 C MET A 35 -7.473 7.931 -5.669 1.00 0.00 C ATOM 534 O MET A 35 -7.198 8.201 -6.842 1.00 0.00 O ATOM 535 CB MET A 35 -8.679 5.968 -4.700 1.00 0.00 C ATOM 536 CG MET A 35 -8.707 4.456 -4.559 1.00 0.00 C ATOM 537 SD MET A 35 -9.814 3.674 -5.745 1.00 0.00 S ATOM 538 CE MET A 35 -8.683 2.552 -6.564 1.00 0.00 C ATOM 0 H MET A 35 -6.817 6.392 -3.111 1.00 0.00 H new ATOM 0 HA MET A 35 -6.928 5.886 -5.939 1.00 0.00 H new ATOM 0 HB2 MET A 35 -8.952 6.419 -3.746 1.00 0.00 H new ATOM 0 HB3 MET A 35 -9.435 6.272 -5.424 1.00 0.00 H new ATOM 0 HG2 MET A 35 -7.699 4.063 -4.693 1.00 0.00 H new ATOM 0 HG3 MET A 35 -9.019 4.194 -3.548 1.00 0.00 H new ATOM 0 HE1 MET A 35 -9.218 1.991 -7.330 1.00 0.00 H new ATOM 0 HE2 MET A 35 -7.877 3.121 -7.027 1.00 0.00 H new ATOM 0 HE3 MET A 35 -8.265 1.860 -5.833 1.00 0.00 H new ATOM 548 N LEU A 36 -7.883 8.837 -4.793 1.00 0.00 N ATOM 549 CA LEU A 36 -8.043 10.241 -5.143 1.00 0.00 C ATOM 550 C LEU A 36 -7.766 11.100 -3.920 1.00 0.00 C ATOM 551 O LEU A 36 -8.592 11.929 -3.530 1.00 0.00 O ATOM 552 CB LEU A 36 -9.458 10.523 -5.664 1.00 0.00 C ATOM 553 CG LEU A 36 -10.287 9.293 -6.035 1.00 0.00 C ATOM 554 CD1 LEU A 36 -11.541 9.222 -5.180 1.00 0.00 C ATOM 555 CD2 LEU A 36 -10.645 9.320 -7.512 1.00 0.00 C ATOM 0 H LEU A 36 -8.113 8.621 -3.823 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.335 10.483 -5.936 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -9.999 11.087 -4.904 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.381 11.164 -6.542 1.00 0.00 H new ATOM 0 HG LEU A 36 -9.690 8.401 -5.844 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -12.120 8.341 -5.456 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -11.261 9.157 -4.128 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -12.142 10.117 -5.341 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -11.235 8.438 -7.760 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -11.225 10.217 -7.729 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -9.732 9.325 -8.108 1.00 0.00 H new ATOM 567 N VAL A 37 -6.598 10.876 -3.322 1.00 0.00 N ATOM 568 CA VAL A 37 -6.178 11.571 -2.108 1.00 0.00 C ATOM 569 C VAL A 37 -7.189 11.357 -0.982 1.00 0.00 C ATOM 570 O VAL A 37 -8.070 12.218 -0.779 1.00 0.00 O ATOM 571 CB VAL A 37 -5.948 13.082 -2.342 1.00 0.00 C ATOM 572 CG1 VAL A 37 -5.296 13.721 -1.124 1.00 0.00 C ATOM 573 CG2 VAL A 37 -5.089 13.305 -3.581 1.00 0.00 C ATOM 574 OXT VAL A 37 -7.111 10.302 -0.319 1.00 0.00 O ATOM 0 H VAL A 37 -5.913 10.204 -3.668 1.00 0.00 H new ATOM 0 HA VAL A 37 -5.221 11.139 -1.814 1.00 0.00 H new ATOM 0 HB VAL A 37 -6.917 13.555 -2.501 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -5.143 14.784 -1.309 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.943 13.593 -0.256 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -4.335 13.244 -0.933 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.937 14.374 -3.731 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -4.124 12.817 -3.447 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -5.591 12.884 -4.452 1.00 0.00 H new TER 584 VAL A 37 HETATM 585 ZN ZN A 38 0.797 3.623 0.245 1.00 0.00 ZN