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 Single : A 1 GLY N :NH3+ -130:sc= 0.126 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0663 USER MOD Single : A 3 THR OG1 : rot -111:sc= 1.19 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0412 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -1.49! C(o=-1.5!,f=-4.5!) USER MOD Single : A 20 SER OG : rot 180:sc=-0.00056 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0966 USER MOD Single : A 24 SER OG : rot -91:sc= 0.719 USER MOD Single : A 26 HIS : no HD1:sc= -0.878 K(o=-0.88,f=0.23) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 172:sc= -0.837 (180deg=-1.01) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.017 3.375 -0.496 1.00 0.00 N ATOM 2 CA GLY A 1 13.035 4.484 -0.546 1.00 0.00 C ATOM 3 C GLY A 1 11.691 4.014 -1.048 1.00 0.00 C ATOM 4 O GLY A 1 11.502 2.821 -1.274 1.00 0.00 O ATOM 0 H1 GLY A 1 14.476 3.359 0.437 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.528 2.471 -0.657 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.737 3.515 -1.233 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.922 4.916 0.448 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.411 5.274 -1.196 1.00 0.00 H new ATOM 10 N SER A 2 10.760 4.942 -1.233 1.00 0.00 N ATOM 11 CA SER A 2 9.437 4.606 -1.732 1.00 0.00 C ATOM 12 C SER A 2 9.527 3.986 -3.126 1.00 0.00 C ATOM 13 O SER A 2 10.198 4.525 -4.010 1.00 0.00 O ATOM 14 CB SER A 2 8.561 5.859 -1.751 1.00 0.00 C ATOM 15 OG SER A 2 9.031 6.812 -0.809 1.00 0.00 O ATOM 0 H SER A 2 10.900 5.935 -1.044 1.00 0.00 H new ATOM 0 HA SER A 2 8.984 3.869 -1.068 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.563 6.295 -2.750 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.529 5.592 -1.522 1.00 0.00 H new ATOM 0 HG SER A 2 8.460 7.608 -0.836 1.00 0.00 H new ATOM 21 N THR A 3 8.957 2.788 -3.263 1.00 0.00 N ATOM 22 CA THR A 3 9.056 2.007 -4.493 1.00 0.00 C ATOM 23 C THR A 3 10.519 1.698 -4.814 1.00 0.00 C ATOM 24 O THR A 3 11.074 2.195 -5.797 1.00 0.00 O ATOM 25 CB THR A 3 8.397 2.722 -5.693 1.00 0.00 C ATOM 26 OG1 THR A 3 7.454 3.715 -5.239 1.00 0.00 O ATOM 27 CG2 THR A 3 7.687 1.714 -6.586 1.00 0.00 C ATOM 0 H THR A 3 8.416 2.335 -2.527 1.00 0.00 H new ATOM 0 HA THR A 3 8.515 1.076 -4.324 1.00 0.00 H new ATOM 0 HB THR A 3 9.182 3.217 -6.265 1.00 0.00 H new ATOM 0 HG1 THR A 3 6.544 3.427 -5.460 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.228 2.233 -7.427 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.408 0.987 -6.959 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.916 1.199 -6.012 1.00 0.00 H new ATOM 35 N ARG A 4 11.157 0.940 -3.926 1.00 0.00 N ATOM 36 CA ARG A 4 12.583 0.647 -4.047 1.00 0.00 C ATOM 37 C ARG A 4 12.867 -0.291 -5.219 1.00 0.00 C ATOM 38 O ARG A 4 13.981 -0.326 -5.740 1.00 0.00 O ATOM 39 CB ARG A 4 13.118 0.040 -2.746 1.00 0.00 C ATOM 40 CG ARG A 4 12.524 -1.318 -2.403 1.00 0.00 C ATOM 41 CD ARG A 4 13.579 -2.274 -1.870 1.00 0.00 C ATOM 42 NE ARG A 4 14.167 -1.800 -0.621 1.00 0.00 N ATOM 43 CZ ARG A 4 15.451 -1.488 -0.471 1.00 0.00 C ATOM 44 NH1 ARG A 4 16.302 -1.646 -1.479 1.00 0.00 N ATOM 45 NH2 ARG A 4 15.888 -1.023 0.692 1.00 0.00 N ATOM 0 H ARG A 4 10.709 0.517 -3.113 1.00 0.00 H new ATOM 0 HA ARG A 4 13.096 1.589 -4.239 1.00 0.00 H new ATOM 0 HB2 ARG A 4 14.201 -0.058 -2.822 1.00 0.00 H new ATOM 0 HB3 ARG A 4 12.917 0.730 -1.926 1.00 0.00 H new ATOM 0 HG2 ARG A 4 11.737 -1.194 -1.660 1.00 0.00 H new ATOM 0 HG3 ARG A 4 12.059 -1.747 -3.291 1.00 0.00 H new ATOM 0 HD2 ARG A 4 13.131 -3.255 -1.710 1.00 0.00 H new ATOM 0 HD3 ARG A 4 14.364 -2.399 -2.616 1.00 0.00 H new ATOM 0 HE ARG A 4 13.554 -1.702 0.188 1.00 0.00 H new ATOM 0 HH11 ARG A 4 15.972 -2.008 -2.373 1.00 0.00 H new ATOM 0 HH12 ARG A 4 17.286 -1.405 -1.358 1.00 0.00 H new ATOM 0 HH21 ARG A 4 15.239 -0.905 1.470 1.00 0.00 H new ATOM 0 HH22 ARG A 4 16.873 -0.783 0.808 1.00 0.00 H new ATOM 59 N GLY A 5 11.856 -1.039 -5.632 1.00 0.00 N ATOM 60 CA GLY A 5 12.023 -1.962 -6.737 1.00 0.00 C ATOM 61 C GLY A 5 10.825 -2.867 -6.911 1.00 0.00 C ATOM 62 O GLY A 5 10.879 -4.044 -6.547 1.00 0.00 O ATOM 0 H GLY A 5 10.922 -1.024 -5.222 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.188 -1.400 -7.656 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.913 -2.568 -6.570 1.00 0.00 H new ATOM 66 N SER A 6 9.771 -2.321 -7.522 1.00 0.00 N ATOM 67 CA SER A 6 8.541 -3.033 -7.799 1.00 0.00 C ATOM 68 C SER A 6 7.876 -3.536 -6.530 1.00 0.00 C ATOM 69 O SER A 6 6.965 -2.903 -6.000 1.00 0.00 O ATOM 70 CB SER A 6 8.786 -4.160 -8.800 1.00 0.00 C ATOM 71 OG SER A 6 9.936 -3.907 -9.589 1.00 0.00 O ATOM 0 H SER A 6 9.758 -1.352 -7.841 1.00 0.00 H new ATOM 0 HA SER A 6 7.843 -2.329 -8.252 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.908 -5.103 -8.267 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.916 -4.270 -9.447 1.00 0.00 H new ATOM 0 HG SER A 6 10.069 -4.645 -10.219 1.00 0.00 H new ATOM 77 N THR A 7 8.369 -4.636 -6.026 1.00 0.00 N ATOM 78 CA THR A 7 7.882 -5.201 -4.785 1.00 0.00 C ATOM 79 C THR A 7 9.041 -5.652 -3.905 1.00 0.00 C ATOM 80 O THR A 7 9.600 -6.732 -4.101 1.00 0.00 O ATOM 81 CB THR A 7 6.926 -6.376 -5.054 1.00 0.00 C ATOM 82 OG1 THR A 7 7.328 -7.078 -6.239 1.00 0.00 O ATOM 83 CG2 THR A 7 5.507 -5.864 -5.230 1.00 0.00 C ATOM 0 H THR A 7 9.121 -5.170 -6.461 1.00 0.00 H new ATOM 0 HA THR A 7 7.330 -4.423 -4.257 1.00 0.00 H new ATOM 0 HB THR A 7 6.962 -7.055 -4.202 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.715 -7.825 -6.401 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.838 -6.704 -5.420 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.192 -5.347 -4.324 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.471 -5.174 -6.073 1.00 0.00 H new ATOM 91 N GLY A 8 9.441 -4.782 -2.985 1.00 0.00 N ATOM 92 CA GLY A 8 10.541 -5.084 -2.089 1.00 0.00 C ATOM 93 C GLY A 8 10.209 -6.232 -1.157 1.00 0.00 C ATOM 94 O GLY A 8 10.311 -7.399 -1.542 1.00 0.00 O ATOM 0 H GLY A 8 9.018 -3.865 -2.843 1.00 0.00 H new ATOM 0 HA2 GLY A 8 11.427 -5.334 -2.673 1.00 0.00 H new ATOM 0 HA3 GLY A 8 10.785 -4.199 -1.502 1.00 0.00 H new ATOM 98 N ILE A 9 9.726 -5.916 0.036 1.00 0.00 N ATOM 99 CA ILE A 9 9.257 -6.956 0.937 1.00 0.00 C ATOM 100 C ILE A 9 7.864 -7.411 0.508 1.00 0.00 C ATOM 101 O ILE A 9 7.108 -6.603 -0.036 1.00 0.00 O ATOM 102 CB ILE A 9 9.203 -6.446 2.394 1.00 0.00 C ATOM 103 CG1 ILE A 9 10.394 -5.531 2.691 1.00 0.00 C ATOM 104 CG2 ILE A 9 9.175 -7.610 3.372 1.00 0.00 C ATOM 105 CD1 ILE A 9 10.274 -4.783 4.002 1.00 0.00 C ATOM 0 H ILE A 9 9.650 -4.965 0.397 1.00 0.00 H new ATOM 0 HA ILE A 9 9.955 -7.792 0.889 1.00 0.00 H new ATOM 0 HB ILE A 9 8.285 -5.871 2.517 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.305 -6.129 2.706 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.499 -4.810 1.880 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.137 -7.227 4.392 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.295 -8.224 3.182 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.073 -8.214 3.244 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.154 -4.155 4.145 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.381 -4.158 3.984 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.201 -5.497 4.823 1.00 0.00 H new ATOM 117 N LYS A 10 7.478 -8.626 0.917 1.00 0.00 N ATOM 118 CA LYS A 10 6.130 -9.167 0.679 1.00 0.00 C ATOM 119 C LYS A 10 5.751 -9.192 -0.815 1.00 0.00 C ATOM 120 O LYS A 10 6.245 -8.406 -1.620 1.00 0.00 O ATOM 121 CB LYS A 10 5.087 -8.394 1.492 1.00 0.00 C ATOM 122 CG LYS A 10 4.616 -9.148 2.729 1.00 0.00 C ATOM 123 CD LYS A 10 4.619 -8.262 3.965 1.00 0.00 C ATOM 124 CE LYS A 10 4.979 -9.044 5.215 1.00 0.00 C ATOM 125 NZ LYS A 10 3.979 -8.847 6.297 1.00 0.00 N ATOM 0 H LYS A 10 8.091 -9.264 1.423 1.00 0.00 H new ATOM 0 HA LYS A 10 6.143 -10.204 1.014 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.509 -7.436 1.796 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.228 -8.177 0.857 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.610 -9.532 2.560 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.262 -10.010 2.898 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.331 -7.448 3.827 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.636 -7.808 4.090 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.048 -10.105 4.973 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.962 -8.733 5.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.260 -9.397 7.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.931 -7.838 6.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.045 -9.168 5.969 1.00 0.00 H new ATOM 139 N PRO A 11 4.941 -10.173 -1.230 1.00 0.00 N ATOM 140 CA PRO A 11 4.544 -10.328 -2.638 1.00 0.00 C ATOM 141 C PRO A 11 3.731 -9.136 -3.151 1.00 0.00 C ATOM 142 O PRO A 11 3.653 -8.890 -4.357 1.00 0.00 O ATOM 143 CB PRO A 11 3.688 -11.598 -2.638 1.00 0.00 C ATOM 144 CG PRO A 11 3.258 -11.773 -1.223 1.00 0.00 C ATOM 145 CD PRO A 11 4.382 -11.239 -0.384 1.00 0.00 C ATOM 0 HA PRO A 11 5.411 -10.386 -3.296 1.00 0.00 H new ATOM 0 HB2 PRO A 11 2.829 -11.495 -3.302 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.259 -12.459 -2.986 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.332 -11.232 -1.026 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.068 -12.823 -0.999 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.026 -10.853 0.571 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.121 -12.008 -0.161 1.00 0.00 H new ATOM 153 N PHE A 12 3.120 -8.404 -2.226 1.00 0.00 N ATOM 154 CA PHE A 12 2.292 -7.262 -2.576 1.00 0.00 C ATOM 155 C PHE A 12 2.640 -6.059 -1.710 1.00 0.00 C ATOM 156 O PHE A 12 2.088 -5.881 -0.630 1.00 0.00 O ATOM 157 CB PHE A 12 0.816 -7.609 -2.401 1.00 0.00 C ATOM 158 CG PHE A 12 0.381 -8.804 -3.206 1.00 0.00 C ATOM 159 CD1 PHE A 12 0.289 -8.727 -4.587 1.00 0.00 C ATOM 160 CD2 PHE A 12 0.079 -10.003 -2.584 1.00 0.00 C ATOM 161 CE1 PHE A 12 -0.100 -9.825 -5.331 1.00 0.00 C ATOM 162 CE2 PHE A 12 -0.313 -11.104 -3.324 1.00 0.00 C ATOM 163 CZ PHE A 12 -0.403 -11.015 -4.699 1.00 0.00 C ATOM 0 H PHE A 12 3.185 -8.585 -1.224 1.00 0.00 H new ATOM 0 HA PHE A 12 2.483 -7.010 -3.619 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.618 -7.800 -1.346 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.212 -6.748 -2.688 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.524 -7.799 -5.087 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.150 -10.080 -1.509 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.167 -9.752 -6.406 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.549 -12.033 -2.826 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.709 -11.873 -5.278 1.00 0.00 H new ATOM 173 N GLN A 13 3.549 -5.234 -2.186 1.00 0.00 N ATOM 174 CA GLN A 13 3.942 -4.042 -1.454 1.00 0.00 C ATOM 175 C GLN A 13 3.234 -2.823 -2.037 1.00 0.00 C ATOM 176 O GLN A 13 2.839 -2.839 -3.204 1.00 0.00 O ATOM 177 CB GLN A 13 5.460 -3.859 -1.523 1.00 0.00 C ATOM 178 CG GLN A 13 5.921 -2.884 -2.594 1.00 0.00 C ATOM 179 CD GLN A 13 7.358 -2.455 -2.408 1.00 0.00 C ATOM 180 OE1 GLN A 13 8.118 -2.346 -3.366 1.00 0.00 O ATOM 181 NE2 GLN A 13 7.746 -2.226 -1.171 1.00 0.00 N ATOM 0 H GLN A 13 4.031 -5.364 -3.076 1.00 0.00 H new ATOM 0 HA GLN A 13 3.653 -4.152 -0.409 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.818 -3.512 -0.553 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.924 -4.828 -1.706 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.808 -3.346 -3.575 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.278 -2.004 -2.580 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.084 -2.327 -0.402 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.709 -1.947 -0.982 1.00 0.00 H new ATOM 190 N CYS A 14 3.151 -1.741 -1.271 1.00 0.00 N ATOM 191 CA CYS A 14 2.588 -0.512 -1.803 1.00 0.00 C ATOM 192 C CYS A 14 3.572 0.124 -2.774 1.00 0.00 C ATOM 193 O CYS A 14 4.715 0.404 -2.412 1.00 0.00 O ATOM 194 CB CYS A 14 2.238 0.506 -0.708 1.00 0.00 C ATOM 195 SG CYS A 14 1.639 2.078 -1.421 1.00 0.00 S ATOM 0 H CYS A 14 3.460 -1.691 -0.300 1.00 0.00 H new ATOM 0 HA CYS A 14 1.662 -0.782 -2.310 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.474 0.088 -0.052 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.117 0.696 -0.092 1.00 0.00 H new ATOM 200 N PRO A 15 3.124 0.408 -4.001 1.00 0.00 N ATOM 201 CA PRO A 15 3.956 1.053 -5.010 1.00 0.00 C ATOM 202 C PRO A 15 4.088 2.555 -4.777 1.00 0.00 C ATOM 203 O PRO A 15 4.809 3.241 -5.499 1.00 0.00 O ATOM 204 CB PRO A 15 3.198 0.782 -6.306 1.00 0.00 C ATOM 205 CG PRO A 15 1.767 0.708 -5.895 1.00 0.00 C ATOM 206 CD PRO A 15 1.754 0.156 -4.492 1.00 0.00 C ATOM 0 HA PRO A 15 4.978 0.673 -5.005 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.361 1.576 -7.034 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.526 -0.148 -6.770 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.302 1.693 -5.929 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.202 0.065 -6.570 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.009 0.655 -3.873 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.515 -0.907 -4.483 1.00 0.00 H new ATOM 214 N ASP A 16 3.379 3.061 -3.776 1.00 0.00 N ATOM 215 CA ASP A 16 3.400 4.483 -3.470 1.00 0.00 C ATOM 216 C ASP A 16 4.241 4.751 -2.229 1.00 0.00 C ATOM 217 O ASP A 16 4.896 5.787 -2.120 1.00 0.00 O ATOM 218 CB ASP A 16 1.972 4.995 -3.256 1.00 0.00 C ATOM 219 CG ASP A 16 1.848 6.494 -3.437 1.00 0.00 C ATOM 220 OD1 ASP A 16 1.654 6.947 -4.585 1.00 0.00 O ATOM 221 OD2 ASP A 16 1.920 7.230 -2.427 1.00 0.00 O ATOM 0 H ASP A 16 2.782 2.506 -3.163 1.00 0.00 H new ATOM 0 HA ASP A 16 3.846 5.012 -4.312 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.303 4.493 -3.956 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.642 4.727 -2.252 1.00 0.00 H new ATOM 226 N CYS A 17 4.173 3.837 -1.270 1.00 0.00 N ATOM 227 CA CYS A 17 4.857 4.020 0.003 1.00 0.00 C ATOM 228 C CYS A 17 6.125 3.185 0.119 1.00 0.00 C ATOM 229 O CYS A 17 6.962 3.468 0.979 1.00 0.00 O ATOM 230 CB CYS A 17 3.931 3.662 1.157 1.00 0.00 C ATOM 231 SG CYS A 17 2.426 4.673 1.237 1.00 0.00 S ATOM 0 H CYS A 17 3.652 2.963 -1.349 1.00 0.00 H new ATOM 0 HA CYS A 17 5.140 5.071 0.049 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.648 2.613 1.070 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.478 3.768 2.094 1.00 0.00 H new ATOM 236 N ASP A 18 6.097 2.018 -0.524 1.00 0.00 N ATOM 237 CA ASP A 18 7.093 0.966 -0.298 1.00 0.00 C ATOM 238 C ASP A 18 6.725 0.191 0.960 1.00 0.00 C ATOM 239 O ASP A 18 7.586 -0.260 1.713 1.00 0.00 O ATOM 240 CB ASP A 18 8.525 1.512 -0.192 1.00 0.00 C ATOM 241 CG ASP A 18 9.574 0.470 -0.531 1.00 0.00 C ATOM 242 OD1 ASP A 18 9.706 0.118 -1.718 1.00 0.00 O ATOM 243 OD2 ASP A 18 10.276 0.005 0.399 1.00 0.00 O ATOM 0 H ASP A 18 5.387 1.774 -1.214 1.00 0.00 H new ATOM 0 HA ASP A 18 7.080 0.306 -1.165 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.635 2.364 -0.862 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.696 1.878 0.820 1.00 0.00 H new ATOM 248 N ARG A 19 5.423 -0.003 1.145 1.00 0.00 N ATOM 249 CA ARG A 19 4.905 -0.799 2.251 1.00 0.00 C ATOM 250 C ARG A 19 5.034 -2.279 1.914 1.00 0.00 C ATOM 251 O ARG A 19 5.820 -2.640 1.044 1.00 0.00 O ATOM 252 CB ARG A 19 3.446 -0.436 2.526 1.00 0.00 C ATOM 253 CG ARG A 19 3.273 0.492 3.712 1.00 0.00 C ATOM 254 CD ARG A 19 2.198 1.540 3.459 1.00 0.00 C ATOM 255 NE ARG A 19 0.885 1.121 3.956 1.00 0.00 N ATOM 256 CZ ARG A 19 0.548 1.100 5.250 1.00 0.00 C ATOM 257 NH1 ARG A 19 1.389 1.565 6.169 1.00 0.00 N ATOM 258 NH2 ARG A 19 -0.636 0.632 5.628 1.00 0.00 N ATOM 0 H ARG A 19 4.702 0.385 0.537 1.00 0.00 H new ATOM 0 HA ARG A 19 5.483 -0.588 3.150 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.023 0.036 1.639 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.878 -1.350 2.702 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.011 -0.091 4.595 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.220 0.987 3.927 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.485 2.475 3.940 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.132 1.739 2.389 1.00 0.00 H new ATOM 0 HE ARG A 19 0.186 0.828 3.274 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.295 1.940 5.888 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.128 1.547 7.155 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.294 0.286 4.930 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.887 0.619 6.617 1.00 0.00 H new ATOM 272 N SER A 20 4.268 -3.140 2.575 1.00 0.00 N ATOM 273 CA SER A 20 4.329 -4.568 2.281 1.00 0.00 C ATOM 274 C SER A 20 3.142 -5.321 2.880 1.00 0.00 C ATOM 275 O SER A 20 2.873 -5.228 4.078 1.00 0.00 O ATOM 276 CB SER A 20 5.643 -5.164 2.793 1.00 0.00 C ATOM 277 OG SER A 20 6.219 -4.357 3.813 1.00 0.00 O ATOM 0 H SER A 20 3.607 -2.880 3.307 1.00 0.00 H new ATOM 0 HA SER A 20 4.283 -4.681 1.198 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.463 -6.167 3.180 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.346 -5.263 1.966 1.00 0.00 H new ATOM 0 HG SER A 20 7.055 -4.765 4.120 1.00 0.00 H new ATOM 283 N PHE A 21 2.436 -6.065 2.035 1.00 0.00 N ATOM 284 CA PHE A 21 1.284 -6.847 2.460 1.00 0.00 C ATOM 285 C PHE A 21 1.354 -8.244 1.859 1.00 0.00 C ATOM 286 O PHE A 21 1.902 -8.434 0.771 1.00 0.00 O ATOM 287 CB PHE A 21 -0.023 -6.167 2.028 1.00 0.00 C ATOM 288 CG PHE A 21 -0.065 -4.694 2.325 1.00 0.00 C ATOM 289 CD1 PHE A 21 0.532 -3.782 1.469 1.00 0.00 C ATOM 290 CD2 PHE A 21 -0.690 -4.224 3.468 1.00 0.00 C ATOM 291 CE1 PHE A 21 0.509 -2.432 1.751 1.00 0.00 C ATOM 292 CE2 PHE A 21 -0.718 -2.875 3.750 1.00 0.00 C ATOM 293 CZ PHE A 21 -0.116 -1.979 2.890 1.00 0.00 C ATOM 0 H PHE A 21 2.646 -6.142 1.040 1.00 0.00 H new ATOM 0 HA PHE A 21 1.300 -6.917 3.548 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.164 -6.317 0.958 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.859 -6.654 2.530 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.020 -4.132 0.572 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.160 -4.922 4.145 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.981 -1.731 1.078 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.211 -2.520 4.643 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.136 -0.922 3.111 1.00 0.00 H new ATOM 303 N SER A 22 0.834 -9.220 2.578 1.00 0.00 N ATOM 304 CA SER A 22 0.853 -10.595 2.118 1.00 0.00 C ATOM 305 C SER A 22 -0.257 -10.839 1.096 1.00 0.00 C ATOM 306 O SER A 22 -0.148 -11.719 0.240 1.00 0.00 O ATOM 307 CB SER A 22 0.692 -11.532 3.314 1.00 0.00 C ATOM 308 OG SER A 22 0.571 -10.789 4.520 1.00 0.00 O ATOM 0 H SER A 22 0.391 -9.085 3.487 1.00 0.00 H new ATOM 0 HA SER A 22 1.808 -10.793 1.631 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.190 -12.158 3.176 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.551 -12.200 3.377 1.00 0.00 H new ATOM 0 HG SER A 22 0.467 -11.405 5.275 1.00 0.00 H new ATOM 314 N ARG A 23 -1.332 -10.066 1.211 1.00 0.00 N ATOM 315 CA ARG A 23 -2.479 -10.198 0.323 1.00 0.00 C ATOM 316 C ARG A 23 -2.733 -8.911 -0.420 1.00 0.00 C ATOM 317 O ARG A 23 -2.720 -7.821 0.153 1.00 0.00 O ATOM 318 CB ARG A 23 -3.720 -10.614 1.113 1.00 0.00 C ATOM 319 CG ARG A 23 -3.592 -11.983 1.758 1.00 0.00 C ATOM 320 CD ARG A 23 -4.942 -12.544 2.172 1.00 0.00 C ATOM 321 NE ARG A 23 -5.943 -11.500 2.410 1.00 0.00 N ATOM 322 CZ ARG A 23 -6.861 -11.555 3.373 1.00 0.00 C ATOM 323 NH1 ARG A 23 -6.892 -12.583 4.216 1.00 0.00 N ATOM 324 NH2 ARG A 23 -7.751 -10.576 3.495 1.00 0.00 N ATOM 0 H ARG A 23 -1.432 -9.336 1.917 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.256 -10.974 -0.409 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.914 -9.872 1.888 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.583 -10.613 0.447 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.112 -12.669 1.060 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.945 -11.913 2.632 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.304 -13.217 1.395 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.821 -13.138 3.078 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.936 -10.682 1.801 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.210 -13.336 4.127 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.598 -12.618 4.951 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.730 -9.785 2.852 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.455 -10.616 4.232 1.00 0.00 H new ATOM 338 N SER A 24 -2.976 -9.067 -1.706 1.00 0.00 N ATOM 339 CA SER A 24 -3.237 -7.960 -2.593 1.00 0.00 C ATOM 340 C SER A 24 -4.505 -7.227 -2.179 1.00 0.00 C ATOM 341 O SER A 24 -4.642 -6.022 -2.392 1.00 0.00 O ATOM 342 CB SER A 24 -3.363 -8.496 -4.010 1.00 0.00 C ATOM 343 OG SER A 24 -3.492 -9.909 -4.008 1.00 0.00 O ATOM 0 H SER A 24 -2.997 -9.977 -2.166 1.00 0.00 H new ATOM 0 HA SER A 24 -2.415 -7.246 -2.543 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.230 -8.049 -4.496 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.487 -8.208 -4.591 1.00 0.00 H new ATOM 0 HG SER A 24 -2.604 -10.319 -4.078 1.00 0.00 H new ATOM 349 N ASP A 25 -5.390 -7.949 -1.508 1.00 0.00 N ATOM 350 CA ASP A 25 -6.606 -7.360 -0.973 1.00 0.00 C ATOM 351 C ASP A 25 -6.264 -6.322 0.090 1.00 0.00 C ATOM 352 O ASP A 25 -6.808 -5.220 0.093 1.00 0.00 O ATOM 353 CB ASP A 25 -7.506 -8.446 -0.391 1.00 0.00 C ATOM 354 CG ASP A 25 -8.228 -8.017 0.872 1.00 0.00 C ATOM 355 OD1 ASP A 25 -9.237 -7.286 0.767 1.00 0.00 O ATOM 356 OD2 ASP A 25 -7.791 -8.412 1.972 1.00 0.00 O ATOM 0 H ASP A 25 -5.287 -8.946 -1.321 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.142 -6.864 -1.782 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.242 -8.738 -1.140 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.904 -9.329 -0.175 1.00 0.00 H new ATOM 361 N HIS A 26 -5.290 -6.652 0.933 1.00 0.00 N ATOM 362 CA HIS A 26 -4.840 -5.740 1.976 1.00 0.00 C ATOM 363 C HIS A 26 -4.137 -4.532 1.371 1.00 0.00 C ATOM 364 O HIS A 26 -4.310 -3.408 1.842 1.00 0.00 O ATOM 365 CB HIS A 26 -3.917 -6.466 2.956 1.00 0.00 C ATOM 366 CG HIS A 26 -4.631 -6.977 4.170 1.00 0.00 C ATOM 367 ND1 HIS A 26 -4.104 -6.911 5.439 1.00 0.00 N ATOM 368 CD2 HIS A 26 -5.850 -7.555 4.299 1.00 0.00 C ATOM 369 CE1 HIS A 26 -4.969 -7.421 6.298 1.00 0.00 C ATOM 370 NE2 HIS A 26 -6.039 -7.817 5.633 1.00 0.00 N ATOM 0 H HIS A 26 -4.798 -7.545 0.913 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.714 -5.385 2.522 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.440 -7.302 2.444 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -3.123 -5.788 3.268 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.544 -7.770 3.500 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.825 -7.501 7.365 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.868 -8.246 6.043 1.00 0.00 H new ATOM 379 N LEU A 27 -3.434 -4.759 0.261 1.00 0.00 N ATOM 380 CA LEU A 27 -2.824 -3.670 -0.496 1.00 0.00 C ATOM 381 C LEU A 27 -3.886 -2.643 -0.877 1.00 0.00 C ATOM 382 O LEU A 27 -3.791 -1.467 -0.522 1.00 0.00 O ATOM 383 CB LEU A 27 -2.174 -4.198 -1.779 1.00 0.00 C ATOM 384 CG LEU A 27 -1.229 -3.227 -2.501 1.00 0.00 C ATOM 385 CD1 LEU A 27 -0.748 -2.118 -1.578 1.00 0.00 C ATOM 386 CD2 LEU A 27 -0.055 -3.966 -3.110 1.00 0.00 C ATOM 0 H LEU A 27 -3.274 -5.687 -0.132 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.062 -3.209 0.132 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.617 -5.103 -1.535 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.965 -4.487 -2.471 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.796 -2.761 -3.306 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.082 -1.452 -2.126 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.605 -1.553 -1.211 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.212 -2.553 -0.734 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.599 -3.256 -3.616 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.502 -4.476 -2.324 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.420 -4.699 -3.830 1.00 0.00 H new ATOM 398 N ALA A 28 -4.884 -3.111 -1.619 1.00 0.00 N ATOM 399 CA ALA A 28 -5.968 -2.259 -2.096 1.00 0.00 C ATOM 400 C ALA A 28 -6.652 -1.527 -0.949 1.00 0.00 C ATOM 401 O ALA A 28 -7.013 -0.359 -1.086 1.00 0.00 O ATOM 402 CB ALA A 28 -6.983 -3.083 -2.872 1.00 0.00 C ATOM 0 H ALA A 28 -4.965 -4.087 -1.906 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.534 -1.509 -2.758 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.786 -2.435 -3.222 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.495 -3.550 -3.727 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.396 -3.856 -2.224 1.00 0.00 H new ATOM 408 N LEU A 29 -6.803 -2.207 0.186 1.00 0.00 N ATOM 409 CA LEU A 29 -7.425 -1.611 1.364 1.00 0.00 C ATOM 410 C LEU A 29 -6.666 -0.369 1.809 1.00 0.00 C ATOM 411 O LEU A 29 -7.263 0.670 2.087 1.00 0.00 O ATOM 412 CB LEU A 29 -7.480 -2.617 2.511 1.00 0.00 C ATOM 413 CG LEU A 29 -8.411 -3.805 2.284 1.00 0.00 C ATOM 414 CD1 LEU A 29 -8.287 -4.799 3.426 1.00 0.00 C ATOM 415 CD2 LEU A 29 -9.849 -3.335 2.137 1.00 0.00 C ATOM 0 H LEU A 29 -6.502 -3.173 0.314 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.441 -1.324 1.094 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.473 -2.993 2.693 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.794 -2.097 3.416 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.118 -4.303 1.360 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.957 -5.641 3.250 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.260 -5.159 3.485 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.555 -4.312 4.363 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.498 -4.195 1.976 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -10.156 -2.814 3.044 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.925 -2.658 1.286 1.00 0.00 H new ATOM 427 N HIS A 30 -5.344 -0.470 1.832 1.00 0.00 N ATOM 428 CA HIS A 30 -4.506 0.662 2.197 1.00 0.00 C ATOM 429 C HIS A 30 -4.502 1.697 1.075 1.00 0.00 C ATOM 430 O HIS A 30 -4.447 2.904 1.319 1.00 0.00 O ATOM 431 CB HIS A 30 -3.069 0.197 2.495 1.00 0.00 C ATOM 432 CG HIS A 30 -2.033 1.258 2.282 1.00 0.00 C ATOM 433 ND1 HIS A 30 -1.940 2.395 3.045 1.00 0.00 N ATOM 434 CD2 HIS A 30 -1.067 1.361 1.333 1.00 0.00 C ATOM 435 CE1 HIS A 30 -0.948 3.142 2.547 1.00 0.00 C ATOM 436 NE2 HIS A 30 -0.381 2.558 1.503 1.00 0.00 N ATOM 0 H HIS A 30 -4.831 -1.321 1.603 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.915 1.119 3.098 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.016 -0.148 3.528 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.835 -0.658 1.861 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.523 2.629 3.848 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.864 0.628 0.566 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.648 4.100 2.946 1.00 0.00 H new ATOM 444 N ARG A 31 -4.514 1.213 -0.156 1.00 0.00 N ATOM 445 CA ARG A 31 -4.404 2.086 -1.313 1.00 0.00 C ATOM 446 C ARG A 31 -5.673 2.904 -1.519 1.00 0.00 C ATOM 447 O ARG A 31 -5.697 3.824 -2.333 1.00 0.00 O ATOM 448 CB ARG A 31 -4.090 1.282 -2.569 1.00 0.00 C ATOM 449 CG ARG A 31 -2.665 0.748 -2.602 1.00 0.00 C ATOM 450 CD ARG A 31 -2.237 0.348 -4.006 1.00 0.00 C ATOM 451 NE ARG A 31 -2.333 1.461 -4.944 1.00 0.00 N ATOM 452 CZ ARG A 31 -3.216 1.527 -5.947 1.00 0.00 C ATOM 453 NH1 ARG A 31 -4.049 0.519 -6.170 1.00 0.00 N ATOM 454 NH2 ARG A 31 -3.246 2.594 -6.739 1.00 0.00 N ATOM 0 H ARG A 31 -4.599 0.221 -0.380 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.583 2.777 -1.122 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.786 0.446 -2.640 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.256 1.910 -3.445 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.984 1.508 -2.219 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.586 -0.114 -1.940 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.211 -0.018 -3.982 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.861 -0.475 -4.355 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.685 2.240 -4.828 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.018 -0.310 -5.576 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.721 0.573 -6.935 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -2.595 3.364 -6.582 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.920 2.643 -7.503 1.00 0.00 H new ATOM 468 N LYS A 32 -6.694 2.621 -0.720 1.00 0.00 N ATOM 469 CA LYS A 32 -7.926 3.400 -0.742 1.00 0.00 C ATOM 470 C LYS A 32 -7.635 4.841 -0.349 1.00 0.00 C ATOM 471 O LYS A 32 -8.250 5.780 -0.857 1.00 0.00 O ATOM 472 CB LYS A 32 -8.951 2.799 0.219 1.00 0.00 C ATOM 473 CG LYS A 32 -10.094 2.084 -0.476 1.00 0.00 C ATOM 474 CD LYS A 32 -9.868 0.584 -0.514 1.00 0.00 C ATOM 475 CE LYS A 32 -10.257 -0.002 -1.860 1.00 0.00 C ATOM 476 NZ LYS A 32 -11.595 -0.645 -1.824 1.00 0.00 N ATOM 0 H LYS A 32 -6.693 1.855 -0.046 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.335 3.378 -1.752 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.446 2.097 0.883 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.358 3.593 0.845 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -11.029 2.300 0.042 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.198 2.464 -1.492 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.819 0.367 -0.311 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.450 0.107 0.274 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.254 0.787 -2.613 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.511 -0.736 -2.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.820 -1.031 -2.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.591 -1.415 -1.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.312 0.060 -1.559 1.00 0.00 H new ATOM 490 N ARG A 33 -6.635 5.011 0.506 1.00 0.00 N ATOM 491 CA ARG A 33 -6.214 6.333 0.941 1.00 0.00 C ATOM 492 C ARG A 33 -5.451 7.055 -0.159 1.00 0.00 C ATOM 493 O ARG A 33 -5.282 8.274 -0.117 1.00 0.00 O ATOM 494 CB ARG A 33 -5.338 6.224 2.186 1.00 0.00 C ATOM 495 CG ARG A 33 -6.098 5.797 3.426 1.00 0.00 C ATOM 496 CD ARG A 33 -6.290 6.958 4.386 1.00 0.00 C ATOM 497 NE ARG A 33 -5.533 6.774 5.621 1.00 0.00 N ATOM 498 CZ ARG A 33 -6.076 6.773 6.836 1.00 0.00 C ATOM 499 NH1 ARG A 33 -7.386 6.935 6.985 1.00 0.00 N ATOM 500 NH2 ARG A 33 -5.305 6.604 7.901 1.00 0.00 N ATOM 0 H ARG A 33 -6.099 4.245 0.913 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.109 6.909 1.176 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.538 5.509 1.996 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.866 7.188 2.373 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.070 5.396 3.139 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.558 4.994 3.927 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.977 7.884 3.903 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.349 7.063 4.622 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.525 6.638 5.548 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.981 7.061 6.166 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.797 6.933 7.918 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.300 6.475 7.787 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.717 6.603 8.834 1.00 0.00 H new ATOM 514 N HIS A 34 -5.012 6.304 -1.156 1.00 0.00 N ATOM 515 CA HIS A 34 -4.248 6.875 -2.257 1.00 0.00 C ATOM 516 C HIS A 34 -5.167 7.422 -3.331 1.00 0.00 C ATOM 517 O HIS A 34 -4.713 8.037 -4.296 1.00 0.00 O ATOM 518 CB HIS A 34 -3.289 5.837 -2.832 1.00 0.00 C ATOM 519 CG HIS A 34 -2.117 5.602 -1.939 1.00 0.00 C ATOM 520 ND1 HIS A 34 -1.393 6.617 -1.359 1.00 0.00 N ATOM 521 CD2 HIS A 34 -1.571 4.445 -1.491 1.00 0.00 C ATOM 522 CE1 HIS A 34 -0.448 6.059 -0.594 1.00 0.00 C ATOM 523 NE2 HIS A 34 -0.516 4.741 -0.640 1.00 0.00 N ATOM 0 H HIS A 34 -5.170 5.299 -1.227 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.660 7.708 -1.871 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -3.821 4.898 -2.986 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -2.939 6.169 -3.809 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -1.549 7.617 -1.489 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -1.904 3.452 -1.754 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.275 6.614 -0.015 1.00 0.00 H new ATOM 531 N MET A 35 -6.467 7.327 -3.080 1.00 0.00 N ATOM 532 CA MET A 35 -7.458 7.943 -3.947 1.00 0.00 C ATOM 533 C MET A 35 -7.530 9.436 -3.652 1.00 0.00 C ATOM 534 O MET A 35 -8.080 10.214 -4.431 1.00 0.00 O ATOM 535 CB MET A 35 -8.826 7.294 -3.741 1.00 0.00 C ATOM 536 CG MET A 35 -8.875 5.834 -4.166 1.00 0.00 C ATOM 537 SD MET A 35 -10.366 4.985 -3.609 1.00 0.00 S ATOM 538 CE MET A 35 -9.986 3.303 -4.094 1.00 0.00 C ATOM 0 H MET A 35 -6.858 6.828 -2.281 1.00 0.00 H new ATOM 0 HA MET A 35 -7.165 7.795 -4.986 1.00 0.00 H new ATOM 0 HB2 MET A 35 -9.099 7.367 -2.688 1.00 0.00 H new ATOM 0 HB3 MET A 35 -9.573 7.853 -4.304 1.00 0.00 H new ATOM 0 HG2 MET A 35 -8.815 5.776 -5.253 1.00 0.00 H new ATOM 0 HG3 MET A 35 -8.001 5.317 -3.771 1.00 0.00 H new ATOM 0 HE1 MET A 35 -10.744 2.629 -3.694 1.00 0.00 H new ATOM 0 HE2 MET A 35 -9.974 3.232 -5.182 1.00 0.00 H new ATOM 0 HE3 MET A 35 -9.008 3.023 -3.702 1.00 0.00 H new ATOM 548 N LEU A 36 -6.852 9.834 -2.582 1.00 0.00 N ATOM 549 CA LEU A 36 -6.711 11.231 -2.230 1.00 0.00 C ATOM 550 C LEU A 36 -5.272 11.483 -1.813 1.00 0.00 C ATOM 551 O LEU A 36 -5.010 12.040 -0.745 1.00 0.00 O ATOM 552 CB LEU A 36 -7.659 11.609 -1.086 1.00 0.00 C ATOM 553 CG LEU A 36 -8.687 10.547 -0.697 1.00 0.00 C ATOM 554 CD1 LEU A 36 -8.234 9.789 0.542 1.00 0.00 C ATOM 555 CD2 LEU A 36 -10.040 11.193 -0.462 1.00 0.00 C ATOM 0 H LEU A 36 -6.387 9.194 -1.938 1.00 0.00 H new ATOM 0 HA LEU A 36 -6.968 11.845 -3.093 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -7.060 11.848 -0.207 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -8.191 12.518 -1.366 1.00 0.00 H new ATOM 0 HG LEU A 36 -8.777 9.834 -1.516 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -8.980 9.038 0.802 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.281 9.300 0.341 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -8.116 10.486 1.372 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -10.765 10.428 -0.185 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -9.959 11.924 0.342 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -10.368 11.692 -1.374 1.00 0.00 H new ATOM 567 N VAL A 37 -4.354 11.073 -2.683 1.00 0.00 N ATOM 568 CA VAL A 37 -2.918 11.217 -2.460 1.00 0.00 C ATOM 569 C VAL A 37 -2.464 10.488 -1.193 1.00 0.00 C ATOM 570 O VAL A 37 -2.076 9.302 -1.292 1.00 0.00 O ATOM 571 CB VAL A 37 -2.489 12.701 -2.386 1.00 0.00 C ATOM 572 CG1 VAL A 37 -0.975 12.826 -2.436 1.00 0.00 C ATOM 573 CG2 VAL A 37 -3.126 13.506 -3.511 1.00 0.00 C ATOM 574 OXT VAL A 37 -2.491 11.099 -0.103 1.00 0.00 O ATOM 0 H VAL A 37 -4.587 10.628 -3.570 1.00 0.00 H new ATOM 0 HA VAL A 37 -2.431 10.759 -3.321 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.837 13.105 -1.436 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.695 13.878 -2.383 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.538 12.291 -1.593 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.605 12.399 -3.368 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.810 14.547 -3.438 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -2.814 13.098 -4.472 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.211 13.450 -3.429 1.00 0.00 H new TER 584 VAL A 37 HETATM 585 ZN ZN A 38 0.759 3.512 0.191 1.00 0.00 ZN