USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 264 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 Set 1.1: A 7 GLN : amide:sc= -3.9! C(o=-3.9!,f=-5.4!) USER MOD Set 1.2: A 12 HIS : no HD1:sc= 0 X(o=-3.9,f=-4) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -66:sc= 0.408 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.596 K(o=-0.6,f=0.51) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 146:sc= -1.45 (180deg=-4.57!) USER MOD Single : A 30 THR OG1 : rot -171:sc= -1.88! USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.809 K(o=-0.81,f=-2.3!) USER MOD Single : A 36 ASN : amide:sc= -0.19 X(o=-0.19,f=-0.019) USER MOD Single : A 37 GLN : amide:sc= -7.81! C(o=-7.8!,f=-9.4!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N GLN A 7 -2.323 2.841 -2.243 1.00 0.00 N ATOM 112 CA GLN A 7 -3.695 3.295 -2.052 1.00 0.00 C ATOM 113 C GLN A 7 -4.297 2.697 -0.785 1.00 0.00 C ATOM 114 O GLN A 7 -4.107 1.516 -0.493 1.00 0.00 O ATOM 115 CB GLN A 7 -4.552 2.918 -3.262 1.00 0.00 C ATOM 116 CG GLN A 7 -3.866 3.171 -4.596 1.00 0.00 C ATOM 117 CD GLN A 7 -4.708 2.726 -5.777 1.00 0.00 C ATOM 118 OE1 GLN A 7 -4.322 1.829 -6.525 1.00 0.00 O ATOM 119 NE2 GLN A 7 -5.865 3.355 -5.948 1.00 0.00 N ATOM 0 HA GLN A 7 -3.679 4.380 -1.948 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.818 1.863 -3.194 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.483 3.484 -3.228 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.646 4.234 -4.691 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.912 2.645 -4.616 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.144 4.093 -5.302 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.474 3.100 -6.725 1.00 0.00 H new ATOM 128 N ALA A 8 -5.024 3.518 -0.035 1.00 0.00 N ATOM 129 CA ALA A 8 -5.653 3.068 1.200 1.00 0.00 C ATOM 130 C ALA A 8 -6.374 1.741 0.991 1.00 0.00 C ATOM 131 O ALA A 8 -7.267 1.633 0.150 1.00 0.00 O ATOM 132 CB ALA A 8 -6.621 4.122 1.715 1.00 0.00 C ATOM 0 H ALA A 8 -5.192 4.498 -0.261 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.872 2.916 1.945 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.083 3.772 2.638 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.081 5.049 1.909 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.394 4.302 0.968 1.00 0.00 H new ATOM 138 N CYS A 9 -5.979 0.733 1.760 1.00 0.00 N ATOM 139 CA CYS A 9 -6.582 -0.590 1.661 1.00 0.00 C ATOM 140 C CYS A 9 -7.973 -0.604 2.286 1.00 0.00 C ATOM 141 O CYS A 9 -8.722 -1.569 2.137 1.00 0.00 O ATOM 142 CB CYS A 9 -5.692 -1.623 2.348 1.00 0.00 C ATOM 143 SG CYS A 9 -5.458 -3.157 1.393 1.00 0.00 S ATOM 0 H CYS A 9 -5.242 0.808 2.461 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.678 -0.843 0.605 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.717 -1.176 2.541 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.125 -1.873 3.316 1.00 0.00 H new ATOM 148 N TRP A 10 -8.310 0.473 2.988 1.00 0.00 N ATOM 149 CA TRP A 10 -9.609 0.584 3.637 1.00 0.00 C ATOM 150 C TRP A 10 -10.672 1.039 2.642 1.00 0.00 C ATOM 151 O TRP A 10 -11.759 0.463 2.571 1.00 0.00 O ATOM 152 CB TRP A 10 -9.531 1.571 4.799 1.00 0.00 C ATOM 153 CG TRP A 10 -8.280 2.392 4.796 1.00 0.00 C ATOM 154 CD1 TRP A 10 -7.009 1.973 5.067 1.00 0.00 C ATOM 155 CD2 TRP A 10 -8.194 3.781 4.506 1.00 0.00 C ATOM 156 NE1 TRP A 10 -6.135 3.033 4.959 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.844 4.155 4.615 1.00 0.00 C ATOM 158 CE3 TRP A 10 -9.136 4.740 4.163 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -6.416 5.461 4.391 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -8.717 6.038 3.940 1.00 0.00 C ATOM 161 CH2 TRP A 10 -7.365 6.389 4.055 1.00 0.00 C ATOM 0 H TRP A 10 -7.701 1.280 3.121 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.888 -0.399 4.018 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.394 2.236 4.760 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.594 1.021 5.738 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.730 0.962 5.327 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.127 2.990 5.110 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.179 4.477 4.072 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.374 5.732 4.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -9.442 6.793 3.673 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.066 7.411 3.875 1.00 0.00 H new ATOM 172 N SER A 11 -10.349 2.075 1.873 1.00 0.00 N ATOM 173 CA SER A 11 -11.274 2.606 0.880 1.00 0.00 C ATOM 174 C SER A 11 -11.663 1.529 -0.127 1.00 0.00 C ATOM 175 O SER A 11 -12.693 1.631 -0.795 1.00 0.00 O ATOM 176 CB SER A 11 -10.646 3.797 0.152 1.00 0.00 C ATOM 177 OG SER A 11 -11.577 4.854 0.003 1.00 0.00 O ATOM 0 H SER A 11 -9.454 2.562 1.919 1.00 0.00 H new ATOM 0 HA SER A 11 -12.174 2.939 1.398 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.777 4.150 0.708 1.00 0.00 H new ATOM 0 HB3 SER A 11 -10.290 3.481 -0.829 1.00 0.00 H new ATOM 0 HG SER A 11 -11.150 5.603 -0.463 1.00 0.00 H new ATOM 183 N HIS A 12 -10.834 0.496 -0.228 1.00 0.00 N ATOM 184 CA HIS A 12 -11.088 -0.604 -1.150 1.00 0.00 C ATOM 185 C HIS A 12 -11.689 -1.797 -0.415 1.00 0.00 C ATOM 186 O HIS A 12 -12.247 -2.704 -1.033 1.00 0.00 O ATOM 187 CB HIS A 12 -9.794 -1.024 -1.849 1.00 0.00 C ATOM 188 CG HIS A 12 -9.231 0.032 -2.751 1.00 0.00 C ATOM 189 ND1 HIS A 12 -9.996 0.729 -3.661 1.00 0.00 N ATOM 190 CD2 HIS A 12 -7.970 0.508 -2.880 1.00 0.00 C ATOM 191 CE1 HIS A 12 -9.231 1.587 -4.312 1.00 0.00 C ATOM 192 NE2 HIS A 12 -7.999 1.474 -3.856 1.00 0.00 N ATOM 0 H HIS A 12 -9.979 0.398 0.319 1.00 0.00 H new ATOM 0 HA HIS A 12 -11.801 -0.260 -1.899 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.050 -1.281 -1.095 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.982 -1.926 -2.432 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.104 0.188 -2.320 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.559 2.265 -5.086 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.197 2.016 -4.176 1.00 0.00 H new ATOM 201 N SER A 13 -11.573 -1.788 0.910 1.00 0.00 N ATOM 202 CA SER A 13 -12.103 -2.869 1.732 1.00 0.00 C ATOM 203 C SER A 13 -11.257 -4.131 1.586 1.00 0.00 C ATOM 204 O SER A 13 -11.646 -5.074 0.899 1.00 0.00 O ATOM 205 CB SER A 13 -13.554 -3.167 1.346 1.00 0.00 C ATOM 206 OG SER A 13 -14.008 -4.362 1.954 1.00 0.00 O ATOM 0 H SER A 13 -11.116 -1.043 1.437 1.00 0.00 H new ATOM 0 HA SER A 13 -12.069 -2.549 2.773 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.192 -2.336 1.648 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.635 -3.253 0.262 1.00 0.00 H new ATOM 0 HG SER A 13 -13.505 -5.123 1.596 1.00 0.00 H new ATOM 212 N GLY A 14 -10.098 -4.139 2.239 1.00 0.00 N ATOM 213 CA GLY A 14 -9.218 -5.288 2.168 1.00 0.00 C ATOM 214 C GLY A 14 -8.840 -5.809 3.540 1.00 0.00 C ATOM 215 O GLY A 14 -9.492 -5.492 4.534 1.00 0.00 O ATOM 0 H GLY A 14 -9.755 -3.370 2.815 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.706 -6.082 1.602 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.314 -5.017 1.623 1.00 0.00 H new ATOM 219 N VAL A 15 -7.783 -6.612 3.594 1.00 0.00 N ATOM 220 CA VAL A 15 -7.320 -7.180 4.856 1.00 0.00 C ATOM 221 C VAL A 15 -5.798 -7.189 4.932 1.00 0.00 C ATOM 222 O VAL A 15 -5.114 -6.952 3.934 1.00 0.00 O ATOM 223 CB VAL A 15 -7.840 -8.616 5.049 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.257 -9.229 6.313 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.361 -8.632 5.093 1.00 0.00 C ATOM 0 H VAL A 15 -7.231 -6.884 2.781 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.716 -6.547 5.650 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.518 -9.217 4.199 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.636 -10.244 6.433 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.170 -9.254 6.237 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.547 -8.629 7.176 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.710 -9.655 5.230 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.707 -8.016 5.923 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.756 -8.236 4.158 1.00 0.00 H new ATOM 235 N CYS A 16 -5.272 -7.464 6.121 1.00 0.00 N ATOM 236 CA CYS A 16 -3.830 -7.508 6.331 1.00 0.00 C ATOM 237 C CYS A 16 -3.440 -8.728 7.158 1.00 0.00 C ATOM 238 O CYS A 16 -3.815 -8.845 8.325 1.00 0.00 O ATOM 239 CB CYS A 16 -3.354 -6.235 7.030 1.00 0.00 C ATOM 240 SG CYS A 16 -3.295 -4.769 5.948 1.00 0.00 S ATOM 0 H CYS A 16 -5.825 -7.660 6.956 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.349 -7.580 5.355 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.015 -6.026 7.871 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.360 -6.410 7.442 1.00 0.00 H new ATOM 245 N ARG A 17 -2.687 -9.636 6.546 1.00 0.00 N ATOM 246 CA ARG A 17 -2.250 -10.849 7.228 1.00 0.00 C ATOM 247 C ARG A 17 -0.743 -11.034 7.099 1.00 0.00 C ATOM 248 O ARG A 17 -0.024 -10.113 6.712 1.00 0.00 O ATOM 249 CB ARG A 17 -2.973 -12.069 6.657 1.00 0.00 C ATOM 250 CG ARG A 17 -3.587 -11.826 5.287 1.00 0.00 C ATOM 251 CD ARG A 17 -5.028 -12.305 5.231 1.00 0.00 C ATOM 252 NE ARG A 17 -5.540 -12.652 6.554 1.00 0.00 N ATOM 253 CZ ARG A 17 -6.834 -12.703 6.853 1.00 0.00 C ATOM 254 NH1 ARG A 17 -7.742 -12.431 5.925 1.00 0.00 N ATOM 255 NH2 ARG A 17 -7.221 -13.025 8.080 1.00 0.00 N ATOM 0 H ARG A 17 -2.367 -9.555 5.581 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.497 -10.749 8.285 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.270 -12.899 6.589 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.758 -12.373 7.349 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.546 -10.762 5.052 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.001 -12.343 4.527 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.652 -11.526 4.793 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.096 -13.174 4.576 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.867 -12.867 7.290 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.447 -12.182 4.981 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.735 -12.471 6.156 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.525 -13.234 8.796 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.214 -13.064 8.308 1.00 0.00 H new ATOM 269 N ASP A 18 -0.269 -12.231 7.429 1.00 0.00 N ATOM 270 CA ASP A 18 1.149 -12.540 7.353 1.00 0.00 C ATOM 271 C ASP A 18 1.611 -12.603 5.902 1.00 0.00 C ATOM 272 O ASP A 18 0.946 -13.194 5.052 1.00 0.00 O ATOM 273 CB ASP A 18 1.443 -13.868 8.052 1.00 0.00 C ATOM 274 CG ASP A 18 0.192 -14.516 8.611 1.00 0.00 C ATOM 275 OD1 ASP A 18 -0.516 -13.858 9.401 1.00 0.00 O ATOM 276 OD2 ASP A 18 -0.080 -15.683 8.257 1.00 0.00 O ATOM 0 H ASP A 18 -0.851 -13.004 7.752 1.00 0.00 H new ATOM 0 HA ASP A 18 1.697 -11.745 7.858 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.918 -14.550 7.346 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.154 -13.700 8.861 1.00 0.00 H new ATOM 281 N LYS A 19 2.756 -11.990 5.629 1.00 0.00 N ATOM 282 CA LYS A 19 3.313 -11.973 4.282 1.00 0.00 C ATOM 283 C LYS A 19 3.559 -13.389 3.774 1.00 0.00 C ATOM 284 O LYS A 19 4.272 -13.592 2.788 1.00 0.00 O ATOM 285 CB LYS A 19 4.618 -11.173 4.258 1.00 0.00 C ATOM 286 CG LYS A 19 5.801 -11.923 4.845 1.00 0.00 C ATOM 287 CD LYS A 19 5.362 -12.921 5.904 1.00 0.00 C ATOM 288 CE LYS A 19 6.472 -13.195 6.906 1.00 0.00 C ATOM 289 NZ LYS A 19 6.621 -14.649 7.188 1.00 0.00 N ATOM 0 H LYS A 19 3.318 -11.497 6.323 1.00 0.00 H new ATOM 0 HA LYS A 19 2.589 -11.494 3.623 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.847 -10.898 3.228 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.476 -10.245 4.812 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.332 -12.446 4.049 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.502 -11.212 5.283 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.486 -12.537 6.426 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.064 -13.854 5.425 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.413 -12.802 6.521 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.261 -12.665 7.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.388 -14.792 7.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.732 -15.020 7.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.848 -15.152 6.307 1.00 0.00 H new ATOM 303 N SER A 20 2.964 -14.366 4.450 1.00 0.00 N ATOM 304 CA SER A 20 3.117 -15.766 4.069 1.00 0.00 C ATOM 305 C SER A 20 1.794 -16.511 4.219 1.00 0.00 C ATOM 306 O SER A 20 1.746 -17.736 4.112 1.00 0.00 O ATOM 307 CB SER A 20 4.194 -16.435 4.923 1.00 0.00 C ATOM 308 OG SER A 20 4.964 -17.343 4.154 1.00 0.00 O ATOM 0 H SER A 20 2.371 -14.214 5.266 1.00 0.00 H new ATOM 0 HA SER A 20 3.422 -15.804 3.023 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.846 -15.675 5.353 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.727 -16.963 5.755 1.00 0.00 H new ATOM 0 HG SER A 20 5.647 -17.756 4.723 1.00 0.00 H new ATOM 314 N GLU A 21 0.726 -15.761 4.470 1.00 0.00 N ATOM 315 CA GLU A 21 -0.592 -16.339 4.640 1.00 0.00 C ATOM 316 C GLU A 21 -0.795 -17.523 3.712 1.00 0.00 C ATOM 317 O GLU A 21 -0.244 -17.580 2.612 1.00 0.00 O ATOM 318 CB GLU A 21 -1.671 -15.288 4.391 1.00 0.00 C ATOM 319 CG GLU A 21 -2.972 -15.573 5.122 1.00 0.00 C ATOM 320 CD GLU A 21 -4.179 -15.526 4.210 1.00 0.00 C ATOM 321 OE1 GLU A 21 -4.466 -14.442 3.660 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.840 -16.574 4.043 1.00 0.00 O ATOM 0 H GLU A 21 0.754 -14.745 4.560 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.672 -16.693 5.668 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.296 -14.312 4.700 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.870 -15.229 3.321 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.913 -16.556 5.589 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.100 -14.846 5.924 1.00 0.00 H new ATOM 329 N ARG A 22 -1.588 -18.466 4.179 1.00 0.00 N ATOM 330 CA ARG A 22 -1.887 -19.675 3.428 1.00 0.00 C ATOM 331 C ARG A 22 -3.065 -19.469 2.482 1.00 0.00 C ATOM 332 O ARG A 22 -3.268 -20.247 1.548 1.00 0.00 O ATOM 333 CB ARG A 22 -2.192 -20.817 4.394 1.00 0.00 C ATOM 334 CG ARG A 22 -1.047 -21.798 4.555 1.00 0.00 C ATOM 335 CD ARG A 22 -1.357 -23.130 3.892 1.00 0.00 C ATOM 336 NE ARG A 22 -2.724 -23.181 3.380 1.00 0.00 N ATOM 337 CZ ARG A 22 -3.115 -23.994 2.404 1.00 0.00 C ATOM 338 NH1 ARG A 22 -2.247 -24.821 1.839 1.00 0.00 N ATOM 339 NH2 ARG A 22 -4.376 -23.981 1.994 1.00 0.00 N ATOM 0 H ARG A 22 -2.045 -18.419 5.090 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.013 -19.924 2.826 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.442 -20.400 5.369 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.073 -21.354 4.042 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.141 -21.376 4.120 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.848 -21.956 5.615 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.657 -23.299 3.074 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.209 -23.936 4.611 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.417 -22.558 3.795 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.277 -24.834 2.153 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.549 -25.444 1.090 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.047 -23.347 2.428 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.675 -24.605 1.245 1.00 0.00 H new ATOM 353 N ASN A 23 -3.838 -18.422 2.731 1.00 0.00 N ATOM 354 CA ASN A 23 -4.999 -18.119 1.901 1.00 0.00 C ATOM 355 C ASN A 23 -5.152 -16.616 1.705 1.00 0.00 C ATOM 356 O ASN A 23 -6.253 -16.075 1.800 1.00 0.00 O ATOM 357 CB ASN A 23 -6.269 -18.692 2.534 1.00 0.00 C ATOM 358 CG ASN A 23 -7.415 -18.783 1.546 1.00 0.00 C ATOM 359 OD1 ASN A 23 -8.079 -17.788 1.255 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.656 -19.982 1.029 1.00 0.00 N ATOM 0 H ASN A 23 -3.684 -17.768 3.499 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.845 -18.581 0.926 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.057 -19.684 2.933 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.567 -18.066 3.375 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.417 -20.106 0.362 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.080 -20.779 1.299 1.00 0.00 H new ATOM 367 N CYS A 24 -4.039 -15.944 1.431 1.00 0.00 N ATOM 368 CA CYS A 24 -4.055 -14.502 1.222 1.00 0.00 C ATOM 369 C CYS A 24 -4.100 -14.165 -0.263 1.00 0.00 C ATOM 370 O CYS A 24 -3.162 -14.454 -1.006 1.00 0.00 O ATOM 371 CB CYS A 24 -2.822 -13.858 1.863 1.00 0.00 C ATOM 372 SG CYS A 24 -2.826 -12.037 1.813 1.00 0.00 S ATOM 0 H CYS A 24 -3.118 -16.374 1.349 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.954 -14.104 1.694 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.754 -14.182 2.901 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.929 -14.223 1.356 1.00 0.00 H new ATOM 377 N LYS A 25 -5.194 -13.540 -0.686 1.00 0.00 N ATOM 378 CA LYS A 25 -5.361 -13.152 -2.080 1.00 0.00 C ATOM 379 C LYS A 25 -4.668 -11.821 -2.349 1.00 0.00 C ATOM 380 O LYS A 25 -5.149 -10.764 -1.939 1.00 0.00 O ATOM 381 CB LYS A 25 -6.847 -13.049 -2.429 1.00 0.00 C ATOM 382 CG LYS A 25 -7.759 -13.712 -1.410 1.00 0.00 C ATOM 383 CD LYS A 25 -8.625 -12.689 -0.690 1.00 0.00 C ATOM 384 CE LYS A 25 -8.931 -13.123 0.734 1.00 0.00 C ATOM 385 NZ LYS A 25 -10.020 -14.138 0.784 1.00 0.00 N ATOM 0 H LYS A 25 -5.978 -13.292 -0.082 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.904 -13.917 -2.707 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.119 -11.997 -2.517 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.015 -13.505 -3.405 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.396 -14.442 -1.910 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.158 -14.258 -0.683 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.116 -11.725 -0.676 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.557 -12.550 -1.238 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.030 -13.534 1.190 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.218 -12.253 1.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.198 -14.408 1.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.887 -13.737 0.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.736 -14.979 0.242 1.00 0.00 H new ATOM 399 N PRO A 26 -3.521 -11.859 -3.043 1.00 0.00 N ATOM 400 CA PRO A 26 -2.751 -10.658 -3.368 1.00 0.00 C ATOM 401 C PRO A 26 -3.634 -9.497 -3.811 1.00 0.00 C ATOM 402 O PRO A 26 -4.188 -9.509 -4.909 1.00 0.00 O ATOM 403 CB PRO A 26 -1.863 -11.128 -4.517 1.00 0.00 C ATOM 404 CG PRO A 26 -1.639 -12.577 -4.248 1.00 0.00 C ATOM 405 CD PRO A 26 -2.885 -13.083 -3.565 1.00 0.00 C ATOM 0 HA PRO A 26 -2.203 -10.274 -2.508 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.347 -10.974 -5.481 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.922 -10.579 -4.541 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.457 -13.120 -5.175 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.763 -12.723 -3.616 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.539 -13.607 -4.262 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.646 -13.783 -2.764 1.00 0.00 H new ATOM 413 N MET A 27 -3.757 -8.492 -2.947 1.00 0.00 N ATOM 414 CA MET A 27 -4.572 -7.321 -3.251 1.00 0.00 C ATOM 415 C MET A 27 -3.691 -6.133 -3.632 1.00 0.00 C ATOM 416 O MET A 27 -3.429 -5.255 -2.809 1.00 0.00 O ATOM 417 CB MET A 27 -5.449 -6.958 -2.052 1.00 0.00 C ATOM 418 CG MET A 27 -6.226 -5.665 -2.236 1.00 0.00 C ATOM 419 SD MET A 27 -7.289 -5.288 -0.829 1.00 0.00 S ATOM 420 CE MET A 27 -8.905 -5.609 -1.531 1.00 0.00 C ATOM 0 H MET A 27 -3.304 -8.466 -2.034 1.00 0.00 H new ATOM 0 HA MET A 27 -5.213 -7.563 -4.099 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.151 -7.771 -1.867 1.00 0.00 H new ATOM 0 HB3 MET A 27 -4.820 -6.871 -1.166 1.00 0.00 H new ATOM 0 HG2 MET A 27 -5.526 -4.843 -2.388 1.00 0.00 H new ATOM 0 HG3 MET A 27 -6.835 -5.736 -3.137 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.563 -6.011 -0.761 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.324 -4.681 -1.919 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.812 -6.332 -2.342 1.00 0.00 H new ATOM 430 N ALA A 28 -3.240 -6.113 -4.881 1.00 0.00 N ATOM 431 CA ALA A 28 -2.392 -5.037 -5.368 1.00 0.00 C ATOM 432 C ALA A 28 -3.049 -3.681 -5.150 1.00 0.00 C ATOM 433 O ALA A 28 -4.077 -3.579 -4.480 1.00 0.00 O ATOM 434 CB ALA A 28 -2.080 -5.239 -6.845 1.00 0.00 C ATOM 0 H ALA A 28 -3.449 -6.832 -5.574 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.460 -5.058 -4.802 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.444 -4.426 -7.197 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.563 -6.189 -6.981 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.009 -5.246 -7.415 1.00 0.00 H new ATOM 440 N TRP A 29 -2.454 -2.646 -5.727 1.00 0.00 N ATOM 441 CA TRP A 29 -2.978 -1.298 -5.608 1.00 0.00 C ATOM 442 C TRP A 29 -3.488 -1.026 -4.198 1.00 0.00 C ATOM 443 O TRP A 29 -4.695 -0.974 -3.963 1.00 0.00 O ATOM 444 CB TRP A 29 -4.090 -1.088 -6.626 1.00 0.00 C ATOM 445 CG TRP A 29 -3.765 -1.653 -7.976 1.00 0.00 C ATOM 446 CD1 TRP A 29 -4.482 -2.577 -8.676 1.00 0.00 C ATOM 447 CD2 TRP A 29 -2.629 -1.328 -8.783 1.00 0.00 C ATOM 448 NE1 TRP A 29 -3.863 -2.845 -9.875 1.00 0.00 N ATOM 449 CE2 TRP A 29 -2.724 -2.089 -9.963 1.00 0.00 C ATOM 450 CE3 TRP A 29 -1.542 -0.465 -8.623 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -1.771 -2.012 -10.976 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -0.597 -0.389 -9.628 1.00 0.00 C ATOM 453 CH2 TRP A 29 -0.718 -1.159 -10.792 1.00 0.00 C ATOM 0 H TRP A 29 -1.603 -2.718 -6.285 1.00 0.00 H new ATOM 0 HA TRP A 29 -2.170 -0.595 -5.808 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.005 -1.550 -6.256 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -4.289 -0.021 -6.723 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -5.402 -3.032 -8.339 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -4.197 -3.499 -10.582 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -1.442 0.133 -7.729 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -1.860 -2.605 -11.874 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 0.248 0.274 -9.514 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.036 -1.077 -11.560 1.00 0.00 H new ATOM 464 N THR A 30 -2.559 -0.849 -3.266 1.00 0.00 N ATOM 465 CA THR A 30 -2.911 -0.578 -1.876 1.00 0.00 C ATOM 466 C THR A 30 -1.747 -0.887 -0.943 1.00 0.00 C ATOM 467 O THR A 30 -0.858 -1.671 -1.278 1.00 0.00 O ATOM 468 CB THR A 30 -4.130 -1.403 -1.467 1.00 0.00 C ATOM 469 OG1 THR A 30 -4.120 -1.649 -0.073 1.00 0.00 O ATOM 470 CG2 THR A 30 -4.208 -2.740 -2.171 1.00 0.00 C ATOM 0 H THR A 30 -1.556 -0.888 -3.447 1.00 0.00 H new ATOM 0 HA THR A 30 -3.148 0.483 -1.793 1.00 0.00 H new ATOM 0 HB THR A 30 -4.996 -0.808 -1.756 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.823 -2.295 0.150 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.096 -3.276 -1.836 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.264 -2.581 -3.248 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.320 -3.327 -1.937 1.00 0.00 H new ATOM 478 N TYR A 31 -1.760 -0.268 0.232 1.00 0.00 N ATOM 479 CA TYR A 31 -0.712 -0.479 1.223 1.00 0.00 C ATOM 480 C TYR A 31 -1.317 -0.679 2.610 1.00 0.00 C ATOM 481 O TYR A 31 -2.402 -0.173 2.901 1.00 0.00 O ATOM 482 CB TYR A 31 0.255 0.706 1.235 1.00 0.00 C ATOM 483 CG TYR A 31 -0.313 1.949 1.882 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.677 2.077 2.107 1.00 0.00 C ATOM 485 CD2 TYR A 31 0.516 2.996 2.266 1.00 0.00 C ATOM 486 CE1 TYR A 31 -2.201 3.213 2.695 1.00 0.00 C ATOM 487 CE2 TYR A 31 0.001 4.135 2.855 1.00 0.00 C ATOM 488 CZ TYR A 31 -1.356 4.238 3.068 1.00 0.00 C ATOM 489 OH TYR A 31 -1.874 5.370 3.654 1.00 0.00 O ATOM 0 H TYR A 31 -2.487 0.386 0.522 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.160 -1.379 0.953 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.164 0.416 1.762 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.542 0.940 0.210 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.340 1.275 1.818 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.581 2.918 2.101 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.265 3.298 2.861 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.659 4.940 3.147 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.147 5.995 3.857 1.00 0.00 H new ATOM 499 N CYS A 32 -0.614 -1.420 3.460 1.00 0.00 N ATOM 500 CA CYS A 32 -1.092 -1.686 4.811 1.00 0.00 C ATOM 501 C CYS A 32 -0.408 -0.778 5.827 1.00 0.00 C ATOM 502 O CYS A 32 0.451 0.031 5.476 1.00 0.00 O ATOM 503 CB CYS A 32 -0.849 -3.152 5.178 1.00 0.00 C ATOM 504 SG CYS A 32 -1.733 -3.697 6.675 1.00 0.00 S ATOM 0 H CYS A 32 0.286 -1.846 3.238 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.162 -1.480 4.835 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.152 -3.781 4.341 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.220 -3.307 5.323 1.00 0.00 H new ATOM 509 N GLU A 33 -0.801 -0.917 7.090 1.00 0.00 N ATOM 510 CA GLU A 33 -0.229 -0.112 8.163 1.00 0.00 C ATOM 511 C GLU A 33 1.135 -0.650 8.582 1.00 0.00 C ATOM 512 O GLU A 33 2.050 0.117 8.887 1.00 0.00 O ATOM 513 CB GLU A 33 -1.173 -0.090 9.367 1.00 0.00 C ATOM 514 CG GLU A 33 -2.625 0.165 9.001 1.00 0.00 C ATOM 515 CD GLU A 33 -3.325 -1.079 8.491 1.00 0.00 C ATOM 516 OE1 GLU A 33 -3.768 -1.896 9.325 1.00 0.00 O ATOM 517 OE2 GLU A 33 -3.430 -1.239 7.256 1.00 0.00 O ATOM 0 H GLU A 33 -1.514 -1.580 7.395 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.098 0.904 7.791 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.102 -1.043 9.891 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.842 0.681 10.063 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.155 0.543 9.875 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.672 0.942 8.239 1.00 0.00 H new ATOM 524 N ASN A 34 1.265 -1.972 8.594 1.00 0.00 N ATOM 525 CA ASN A 34 2.517 -2.613 8.975 1.00 0.00 C ATOM 526 C ASN A 34 3.391 -2.876 7.753 1.00 0.00 C ATOM 527 O ASN A 34 2.898 -3.288 6.702 1.00 0.00 O ATOM 528 CB ASN A 34 2.239 -3.927 9.708 1.00 0.00 C ATOM 529 CG ASN A 34 3.483 -4.500 10.361 1.00 0.00 C ATOM 530 OD1 ASN A 34 3.845 -5.654 10.130 1.00 0.00 O ATOM 531 ND2 ASN A 34 4.143 -3.694 11.182 1.00 0.00 N ATOM 0 H ASN A 34 0.518 -2.620 8.344 1.00 0.00 H new ATOM 0 HA ASN A 34 3.052 -1.937 9.642 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.476 -3.761 10.469 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.834 -4.654 9.004 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.987 -4.023 11.651 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.807 -2.745 11.344 1.00 0.00 H new ATOM 538 N ARG A 35 4.690 -2.635 7.897 1.00 0.00 N ATOM 539 CA ARG A 35 5.633 -2.844 6.806 1.00 0.00 C ATOM 540 C ARG A 35 6.050 -4.309 6.721 1.00 0.00 C ATOM 541 O ARG A 35 7.039 -4.646 6.072 1.00 0.00 O ATOM 542 CB ARG A 35 6.868 -1.962 6.996 1.00 0.00 C ATOM 543 CG ARG A 35 7.066 -0.945 5.882 1.00 0.00 C ATOM 544 CD ARG A 35 7.765 -1.564 4.682 1.00 0.00 C ATOM 545 NE ARG A 35 9.203 -1.694 4.895 1.00 0.00 N ATOM 546 CZ ARG A 35 10.069 -0.706 4.696 1.00 0.00 C ATOM 547 NH1 ARG A 35 9.643 0.480 4.286 1.00 0.00 N ATOM 548 NH2 ARG A 35 11.364 -0.902 4.911 1.00 0.00 N ATOM 0 H ARG A 35 5.113 -2.294 8.760 1.00 0.00 H new ATOM 0 HA ARG A 35 5.138 -2.570 5.874 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.786 -1.436 7.947 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.752 -2.597 7.059 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.099 -0.546 5.576 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.654 -0.106 6.254 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.338 -2.546 4.480 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.583 -0.950 3.800 1.00 0.00 H new ATOM 0 HE ARG A 35 9.563 -2.593 5.214 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.648 0.636 4.122 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.310 1.237 4.134 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.696 -1.812 5.230 1.00 0.00 H new ATOM 0 HH22 ARG A 35 12.027 -0.142 4.758 1.00 0.00 H new ATOM 562 N ASN A 36 5.287 -5.174 7.384 1.00 0.00 N ATOM 563 CA ASN A 36 5.579 -6.601 7.386 1.00 0.00 C ATOM 564 C ASN A 36 4.325 -7.408 7.067 1.00 0.00 C ATOM 565 O ASN A 36 4.398 -8.607 6.794 1.00 0.00 O ATOM 566 CB ASN A 36 6.139 -7.025 8.743 1.00 0.00 C ATOM 567 CG ASN A 36 7.093 -8.199 8.636 1.00 0.00 C ATOM 568 OD1 ASN A 36 6.890 -9.237 9.265 1.00 0.00 O ATOM 569 ND2 ASN A 36 8.139 -8.041 7.835 1.00 0.00 N ATOM 0 H ASN A 36 4.464 -4.910 7.925 1.00 0.00 H new ATOM 0 HA ASN A 36 6.325 -6.798 6.616 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.656 -6.181 9.199 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.315 -7.290 9.406 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.814 -8.798 7.722 1.00 0.00 H new ATOM 0 HD22 ASN A 36 8.268 -7.163 7.332 1.00 0.00 H new ATOM 576 N GLN A 37 3.176 -6.742 7.105 1.00 0.00 N ATOM 577 CA GLN A 37 1.905 -7.394 6.821 1.00 0.00 C ATOM 578 C GLN A 37 1.440 -7.085 5.400 1.00 0.00 C ATOM 579 O GLN A 37 1.706 -6.007 4.870 1.00 0.00 O ATOM 580 CB GLN A 37 0.846 -6.948 7.828 1.00 0.00 C ATOM 581 CG GLN A 37 -0.012 -8.088 8.351 1.00 0.00 C ATOM 582 CD GLN A 37 -1.225 -7.602 9.121 1.00 0.00 C ATOM 583 OE1 GLN A 37 -1.535 -6.410 9.125 1.00 0.00 O ATOM 584 NE2 GLN A 37 -1.916 -8.524 9.779 1.00 0.00 N ATOM 0 H GLN A 37 3.100 -5.750 7.330 1.00 0.00 H new ATOM 0 HA GLN A 37 2.048 -8.471 6.909 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.339 -6.459 8.669 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.201 -6.204 7.360 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.341 -8.703 7.514 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.592 -8.725 8.997 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.622 -9.500 9.748 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -2.741 -8.256 10.316 1.00 0.00 H new ATOM 593 N LYS A 38 0.751 -8.043 4.788 1.00 0.00 N ATOM 594 CA LYS A 38 0.255 -7.877 3.427 1.00 0.00 C ATOM 595 C LYS A 38 -1.231 -7.537 3.418 1.00 0.00 C ATOM 596 O LYS A 38 -1.925 -7.705 4.420 1.00 0.00 O ATOM 597 CB LYS A 38 0.493 -9.158 2.625 1.00 0.00 C ATOM 598 CG LYS A 38 1.853 -9.787 2.874 1.00 0.00 C ATOM 599 CD LYS A 38 2.227 -10.763 1.769 1.00 0.00 C ATOM 600 CE LYS A 38 1.566 -12.117 1.978 1.00 0.00 C ATOM 601 NZ LYS A 38 0.931 -12.621 0.728 1.00 0.00 N ATOM 0 H LYS A 38 0.524 -8.942 5.213 1.00 0.00 H new ATOM 0 HA LYS A 38 0.799 -7.051 2.969 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.284 -9.882 2.873 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.394 -8.935 1.563 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.610 -9.005 2.942 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.845 -10.306 3.832 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.927 -10.355 0.804 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.310 -10.885 1.740 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.310 -12.835 2.323 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.813 -12.037 2.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.491 -13.546 0.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.204 -11.948 0.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.654 -12.722 -0.013 1.00 0.00 H new ATOM 615 N CYS A 39 -1.714 -7.067 2.271 1.00 0.00 N ATOM 616 CA CYS A 39 -3.120 -6.715 2.118 1.00 0.00 C ATOM 617 C CYS A 39 -3.745 -7.518 0.989 1.00 0.00 C ATOM 618 O CYS A 39 -3.354 -7.396 -0.174 1.00 0.00 O ATOM 619 CB CYS A 39 -3.278 -5.221 1.848 1.00 0.00 C ATOM 620 SG CYS A 39 -4.668 -4.452 2.741 1.00 0.00 S ATOM 0 H CYS A 39 -1.150 -6.921 1.433 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.634 -6.954 3.049 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.355 -4.712 2.125 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.417 -5.068 0.778 1.00 0.00 H new ATOM 625 N CYS A 40 -4.708 -8.350 1.344 1.00 0.00 N ATOM 626 CA CYS A 40 -5.388 -9.193 0.376 1.00 0.00 C ATOM 627 C CYS A 40 -6.834 -8.752 0.176 1.00 0.00 C ATOM 628 O CYS A 40 -7.302 -7.808 0.816 1.00 0.00 O ATOM 629 CB CYS A 40 -5.342 -10.644 0.844 1.00 0.00 C ATOM 630 SG CYS A 40 -3.942 -11.596 0.173 1.00 0.00 S ATOM 0 H CYS A 40 -5.039 -8.460 2.303 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.876 -9.100 -0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.292 -10.662 1.933 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.272 -11.136 0.560 1.00 0.00 H new ATOM 635 N GLU A 41 -7.538 -9.441 -0.715 1.00 0.00 N ATOM 636 CA GLU A 41 -8.931 -9.125 -1.002 1.00 0.00 C ATOM 637 C GLU A 41 -9.773 -9.170 0.269 1.00 0.00 C ATOM 638 O GLU A 41 -10.306 -8.152 0.709 1.00 0.00 O ATOM 639 CB GLU A 41 -9.497 -10.101 -2.036 1.00 0.00 C ATOM 640 CG GLU A 41 -10.012 -9.424 -3.295 1.00 0.00 C ATOM 641 CD GLU A 41 -11.287 -8.640 -3.056 1.00 0.00 C ATOM 642 OE1 GLU A 41 -11.423 -8.049 -1.964 1.00 0.00 O ATOM 643 OE2 GLU A 41 -12.149 -8.617 -3.959 1.00 0.00 O ATOM 0 H GLU A 41 -7.165 -10.224 -1.252 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.970 -8.114 -1.408 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -8.722 -10.817 -2.310 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.309 -10.669 -1.581 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -9.245 -8.753 -3.682 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -10.192 -10.178 -4.061 1.00 0.00 H new ATOM 650 N TYR A 42 -9.888 -10.357 0.852 1.00 0.00 N ATOM 651 CA TYR A 42 -10.665 -10.536 2.071 1.00 0.00 C ATOM 652 C TYR A 42 -9.964 -11.493 3.030 1.00 0.00 C ATOM 653 O TYR A 42 -8.737 -11.355 3.212 1.00 0.00 O ATOM 654 CB TYR A 42 -12.061 -11.062 1.735 1.00 0.00 C ATOM 655 CG TYR A 42 -13.140 -10.555 2.663 1.00 0.00 C ATOM 656 CD1 TYR A 42 -13.750 -9.325 2.448 1.00 0.00 C ATOM 657 CD2 TYR A 42 -13.551 -11.306 3.758 1.00 0.00 C ATOM 658 CE1 TYR A 42 -14.737 -8.859 3.296 1.00 0.00 C ATOM 659 CE2 TYR A 42 -14.537 -10.847 4.610 1.00 0.00 C ATOM 660 CZ TYR A 42 -15.128 -9.622 4.374 1.00 0.00 C ATOM 661 OH TYR A 42 -16.109 -9.163 5.221 1.00 0.00 O ATOM 662 OXT TYR A 42 -10.650 -12.375 3.591 1.00 0.00 O ATOM 0 H TYR A 42 -9.453 -11.210 0.500 1.00 0.00 H new ATOM 0 HA TYR A 42 -10.757 -9.566 2.560 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.310 -10.778 0.713 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.047 -12.151 1.769 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.448 -8.723 1.604 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -13.092 -12.265 3.946 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.200 -7.900 3.114 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.844 -11.444 5.456 1.00 0.00 H new ATOM 0 HH TYR A 42 -16.266 -9.823 5.928 1.00 0.00 H new