USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 271 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 15 ASN :FLIP amide:sc= -5.57! C(o=-17!,f=-14!) USER MOD Set 1.2: A 16 HIS : no HE2:sc= -8.52! C(o=-14!,f=-16!) USER MOD Set 1.3: A 34 CYS SG : rot -180:sc= 0.74 USER MOD Set 1.4: A 36 CYS SG : rot -144:sc= -0.718! USER MOD Set 1.5: A 39 CYS SG : rot -6:sc= 0.0921 USER MOD Set 2.1: A 10 CYS SG : rot 110:sc= -0.0281! USER MOD Set 2.2: A 13 CYS SG : rot -73:sc= -5.04! USER MOD Set 2.3: A 25 HIS :FLIP no HE2:sc= -23.5! C(o=-38!,f=-35!) USER MOD Set 2.4: A 29 CYS SG : rot 115:sc= -6.52! USER MOD Set 3.1: A 9 ASN : amide:sc= -2.64! C(o=-2.6!,f=-3.5!) USER MOD Set 3.2: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.803! USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N ASN A 9 -19.413 7.164 -9.645 1.00 0.00 N ATOM 125 CA ASN A 9 -20.770 6.865 -10.195 1.00 0.00 C ATOM 126 C ASN A 9 -21.408 5.714 -9.429 1.00 0.00 C ATOM 127 O ASN A 9 -20.740 4.899 -8.824 1.00 0.00 O ATOM 128 CB ASN A 9 -20.540 6.467 -11.649 1.00 0.00 C ATOM 129 CG ASN A 9 -19.671 5.209 -11.705 1.00 0.00 C ATOM 130 OD1 ASN A 9 -20.177 4.105 -11.673 1.00 0.00 O ATOM 131 ND2 ASN A 9 -18.375 5.331 -11.790 1.00 0.00 N ATOM 0 HA ASN A 9 -21.440 7.720 -10.109 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -21.495 6.284 -12.142 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -20.054 7.281 -12.187 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -17.786 4.499 -11.830 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -17.951 6.258 -11.817 1.00 0.00 H new ATOM 138 N CYS A 10 -22.702 5.651 -9.456 1.00 0.00 N ATOM 139 CA CYS A 10 -23.424 4.566 -8.742 1.00 0.00 C ATOM 140 C CYS A 10 -22.870 3.198 -9.151 1.00 0.00 C ATOM 141 O CYS A 10 -22.667 2.925 -10.322 1.00 0.00 O ATOM 142 CB CYS A 10 -24.863 4.705 -9.214 1.00 0.00 C ATOM 143 SG CYS A 10 -25.845 3.357 -8.540 1.00 0.00 S ATOM 0 H CYS A 10 -23.302 6.313 -9.949 1.00 0.00 H new ATOM 0 HA CYS A 10 -23.323 4.639 -7.659 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -25.272 5.663 -8.893 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -24.903 4.690 -10.303 1.00 0.00 H new ATOM 0 HG CYS A 10 -26.663 3.822 -7.643 1.00 0.00 H new ATOM 148 N ALA A 11 -22.622 2.327 -8.210 1.00 0.00 N ATOM 149 CA ALA A 11 -22.078 0.995 -8.590 1.00 0.00 C ATOM 150 C ALA A 11 -23.203 0.035 -8.975 1.00 0.00 C ATOM 151 O ALA A 11 -23.005 -0.912 -9.707 1.00 0.00 O ATOM 152 CB ALA A 11 -21.325 0.476 -7.369 1.00 0.00 C ATOM 0 H ALA A 11 -22.770 2.477 -7.212 1.00 0.00 H new ATOM 0 HA ALA A 11 -21.422 1.074 -9.457 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -20.902 -0.504 -7.592 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -20.522 1.168 -7.115 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -22.012 0.392 -6.527 1.00 0.00 H new ATOM 158 N ARG A 12 -24.378 0.276 -8.507 1.00 0.00 N ATOM 159 CA ARG A 12 -25.512 -0.612 -8.867 1.00 0.00 C ATOM 160 C ARG A 12 -25.679 -0.638 -10.373 1.00 0.00 C ATOM 161 O ARG A 12 -25.822 -1.679 -10.985 1.00 0.00 O ATOM 162 CB ARG A 12 -26.707 0.067 -8.216 1.00 0.00 C ATOM 163 CG ARG A 12 -27.940 -0.807 -8.359 1.00 0.00 C ATOM 164 CD ARG A 12 -28.253 -1.477 -7.020 1.00 0.00 C ATOM 165 NE ARG A 12 -28.540 -0.353 -6.085 1.00 0.00 N ATOM 166 CZ ARG A 12 -28.124 -0.408 -4.849 1.00 0.00 C ATOM 167 NH1 ARG A 12 -26.846 -0.362 -4.588 1.00 0.00 N ATOM 168 NH2 ARG A 12 -28.985 -0.514 -3.874 1.00 0.00 N ATOM 0 H ARG A 12 -24.612 1.052 -7.887 1.00 0.00 H new ATOM 0 HA ARG A 12 -25.379 -1.644 -8.542 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -26.502 0.251 -7.161 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -26.883 1.037 -8.681 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -28.789 -0.205 -8.683 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -27.775 -1.564 -9.126 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -29.108 -2.148 -7.105 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -27.411 -2.075 -6.672 1.00 0.00 H new ATOM 0 HE ARG A 12 -29.062 0.460 -6.411 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -26.172 -0.283 -5.350 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -26.521 -0.405 -3.622 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -29.984 -0.554 -4.078 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -28.659 -0.557 -2.908 1.00 0.00 H new ATOM 182 N CYS A 13 -25.688 0.507 -10.969 1.00 0.00 N ATOM 183 CA CYS A 13 -25.877 0.569 -12.444 1.00 0.00 C ATOM 184 C CYS A 13 -24.558 0.347 -13.222 1.00 0.00 C ATOM 185 O CYS A 13 -24.592 -0.050 -14.374 1.00 0.00 O ATOM 186 CB CYS A 13 -26.486 1.953 -12.699 1.00 0.00 C ATOM 187 SG CYS A 13 -25.411 3.216 -12.068 1.00 0.00 S ATOM 0 H CYS A 13 -25.573 1.408 -10.505 1.00 0.00 H new ATOM 0 HA CYS A 13 -26.526 -0.230 -12.803 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -26.643 2.099 -13.768 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -27.463 2.023 -12.221 1.00 0.00 H new ATOM 0 HG CYS A 13 -25.467 3.224 -10.769 1.00 0.00 H new ATOM 192 N ARG A 14 -23.387 0.551 -12.649 1.00 0.00 N ATOM 193 CA ARG A 14 -22.160 0.280 -13.481 1.00 0.00 C ATOM 194 C ARG A 14 -22.067 -1.211 -13.779 1.00 0.00 C ATOM 195 O ARG A 14 -21.476 -1.634 -14.752 1.00 0.00 O ATOM 196 CB ARG A 14 -20.933 0.708 -12.669 1.00 0.00 C ATOM 197 CG ARG A 14 -20.975 0.097 -11.269 1.00 0.00 C ATOM 198 CD ARG A 14 -20.756 -1.418 -11.297 1.00 0.00 C ATOM 199 NE ARG A 14 -19.616 -1.661 -10.368 1.00 0.00 N ATOM 200 CZ ARG A 14 -18.576 -2.337 -10.775 1.00 0.00 C ATOM 201 NH1 ARG A 14 -17.817 -1.860 -11.724 1.00 0.00 N ATOM 202 NH2 ARG A 14 -18.294 -3.489 -10.232 1.00 0.00 N ATOM 0 H ARG A 14 -23.229 0.875 -11.695 1.00 0.00 H new ATOM 0 HA ARG A 14 -22.210 0.831 -14.420 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -20.024 0.394 -13.181 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -20.899 1.795 -12.596 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -20.210 0.562 -10.647 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -21.938 0.316 -10.807 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -21.649 -1.952 -10.973 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -20.525 -1.765 -12.304 1.00 0.00 H new ATOM 0 HE ARG A 14 -19.648 -1.299 -9.415 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -18.036 -0.959 -12.148 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -17.005 -2.389 -12.042 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -18.886 -3.861 -9.490 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -17.481 -4.017 -10.550 1.00 0.00 H new ATOM 216 N ASN A 15 -22.623 -2.004 -12.918 1.00 0.00 N ATOM 217 CA ASN A 15 -22.559 -3.473 -13.088 1.00 0.00 C ATOM 218 C ASN A 15 -22.899 -3.839 -14.517 1.00 0.00 C ATOM 219 O ASN A 15 -22.381 -4.779 -15.087 1.00 0.00 O ATOM 220 CB ASN A 15 -23.627 -3.987 -12.137 1.00 0.00 C ATOM 221 CG ASN A 15 -23.139 -3.795 -10.712 1.00 0.00 C ATOM 222 OD1 ASN A 15 -23.891 -3.142 -9.881 1.00 0.00 O flip ATOM 223 ND2 ASN A 15 -22.067 -4.239 -10.351 1.00 0.00 N flip ATOM 0 H ASN A 15 -23.128 -1.691 -12.089 1.00 0.00 H new ATOM 0 HA ASN A 15 -21.574 -3.892 -12.882 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -24.562 -3.449 -12.292 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -23.829 -5.041 -12.329 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -21.480 -4.752 -11.009 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -21.754 -4.099 -9.390 1.00 0.00 H new ATOM 230 N HIS A 16 -23.792 -3.101 -15.079 1.00 0.00 N ATOM 231 CA HIS A 16 -24.231 -3.372 -16.466 1.00 0.00 C ATOM 232 C HIS A 16 -23.567 -2.409 -17.453 1.00 0.00 C ATOM 233 O HIS A 16 -23.629 -2.598 -18.651 1.00 0.00 O ATOM 234 CB HIS A 16 -25.733 -3.174 -16.382 1.00 0.00 C ATOM 235 CG HIS A 16 -26.262 -4.173 -15.415 1.00 0.00 C ATOM 236 ND1 HIS A 16 -26.827 -5.378 -15.818 1.00 0.00 N ATOM 237 CD2 HIS A 16 -26.285 -4.177 -14.056 1.00 0.00 C ATOM 238 CE1 HIS A 16 -27.162 -6.051 -14.704 1.00 0.00 C ATOM 239 NE2 HIS A 16 -26.854 -5.357 -13.613 1.00 0.00 N ATOM 0 H HIS A 16 -24.248 -2.305 -14.632 1.00 0.00 H new ATOM 0 HA HIS A 16 -23.959 -4.362 -16.831 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -25.969 -2.161 -16.055 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -26.193 -3.307 -17.361 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -26.962 -5.692 -16.779 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -25.917 -3.384 -13.422 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -27.622 -7.028 -14.696 1.00 0.00 H new ATOM 247 N GLY A 17 -22.920 -1.385 -16.967 1.00 0.00 N ATOM 248 CA GLY A 17 -22.243 -0.433 -17.895 1.00 0.00 C ATOM 249 C GLY A 17 -22.895 0.941 -17.787 1.00 0.00 C ATOM 250 O GLY A 17 -22.978 1.682 -18.746 1.00 0.00 O ATOM 0 H GLY A 17 -22.831 -1.167 -15.975 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -21.183 -0.363 -17.651 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -22.310 -0.799 -18.920 1.00 0.00 H new ATOM 254 N LEU A 18 -23.365 1.282 -16.624 1.00 0.00 N ATOM 255 CA LEU A 18 -24.019 2.604 -16.445 1.00 0.00 C ATOM 256 C LEU A 18 -23.086 3.550 -15.677 1.00 0.00 C ATOM 257 O LEU A 18 -22.239 3.121 -14.922 1.00 0.00 O ATOM 258 CB LEU A 18 -25.273 2.294 -15.628 1.00 0.00 C ATOM 259 CG LEU A 18 -26.456 3.100 -16.159 1.00 0.00 C ATOM 260 CD1 LEU A 18 -26.150 4.586 -16.037 1.00 0.00 C ATOM 261 CD2 LEU A 18 -26.697 2.745 -17.628 1.00 0.00 C ATOM 0 H LEU A 18 -23.325 0.701 -15.787 1.00 0.00 H new ATOM 0 HA LEU A 18 -24.254 3.096 -17.389 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -25.496 1.228 -15.680 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -25.101 2.533 -14.579 1.00 0.00 H new ATOM 0 HG LEU A 18 -27.348 2.864 -15.579 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -26.993 5.163 -16.416 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -25.979 4.837 -14.990 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -25.258 4.823 -16.618 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -27.542 3.320 -18.007 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -25.806 2.981 -18.210 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -26.915 1.681 -17.714 1.00 0.00 H new ATOM 273 N LYS A 19 -23.241 4.833 -15.862 1.00 0.00 N ATOM 274 CA LYS A 19 -22.377 5.813 -15.146 1.00 0.00 C ATOM 275 C LYS A 19 -23.169 7.102 -14.926 1.00 0.00 C ATOM 276 O LYS A 19 -23.175 7.997 -15.748 1.00 0.00 O ATOM 277 CB LYS A 19 -21.182 6.050 -16.072 1.00 0.00 C ATOM 278 CG LYS A 19 -20.307 4.792 -16.108 1.00 0.00 C ATOM 279 CD LYS A 19 -19.760 4.500 -14.706 1.00 0.00 C ATOM 280 CE LYS A 19 -18.319 3.991 -14.814 1.00 0.00 C ATOM 281 NZ LYS A 19 -18.332 2.652 -14.160 1.00 0.00 N ATOM 0 H LYS A 19 -23.935 5.247 -16.484 1.00 0.00 H new ATOM 0 HA LYS A 19 -22.048 5.460 -14.169 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -21.529 6.294 -17.076 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -20.599 6.902 -15.721 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -20.889 3.943 -16.465 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -19.483 4.931 -16.808 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -19.793 5.403 -14.096 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -20.383 3.757 -14.209 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.003 3.919 -15.855 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.624 4.667 -14.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.378 2.239 -14.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -18.630 2.753 -13.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.997 2.028 -14.660 1.00 0.00 H new ATOM 295 N ILE A 20 -23.867 7.177 -13.831 1.00 0.00 N ATOM 296 CA ILE A 20 -24.708 8.381 -13.544 1.00 0.00 C ATOM 297 C ILE A 20 -24.010 9.309 -12.529 1.00 0.00 C ATOM 298 O ILE A 20 -24.519 10.364 -12.203 1.00 0.00 O ATOM 299 CB ILE A 20 -26.055 7.819 -13.001 1.00 0.00 C ATOM 300 CG1 ILE A 20 -26.186 8.027 -11.498 1.00 0.00 C ATOM 301 CG2 ILE A 20 -26.207 6.329 -13.347 1.00 0.00 C ATOM 302 CD1 ILE A 20 -25.596 6.845 -10.783 1.00 0.00 C ATOM 0 H ILE A 20 -23.895 6.453 -13.113 1.00 0.00 H new ATOM 0 HA ILE A 20 -24.871 8.994 -14.430 1.00 0.00 H new ATOM 0 HB ILE A 20 -26.856 8.375 -13.488 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -25.673 8.941 -11.199 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -27.235 8.146 -11.225 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -27.156 5.960 -12.957 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -26.186 6.203 -14.429 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -25.387 5.766 -12.900 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -25.687 6.988 -9.706 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -26.129 5.940 -11.075 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -24.543 6.748 -11.048 1.00 0.00 H new ATOM 314 N THR A 21 -22.867 8.913 -12.018 1.00 0.00 N ATOM 315 CA THR A 21 -22.131 9.757 -11.004 1.00 0.00 C ATOM 316 C THR A 21 -22.758 9.591 -9.607 1.00 0.00 C ATOM 317 O THR A 21 -22.293 10.144 -8.631 1.00 0.00 O ATOM 318 CB THR A 21 -22.262 11.206 -11.480 1.00 0.00 C ATOM 319 OG1 THR A 21 -22.218 11.244 -12.900 1.00 0.00 O ATOM 320 CG2 THR A 21 -21.114 12.040 -10.908 1.00 0.00 C ATOM 0 H THR A 21 -22.405 8.036 -12.258 1.00 0.00 H new ATOM 0 HA THR A 21 -21.086 9.458 -10.924 1.00 0.00 H new ATOM 0 HB THR A 21 -23.211 11.616 -11.136 1.00 0.00 H new ATOM 0 HG1 THR A 21 -22.304 12.171 -13.205 1.00 0.00 H new ATOM 0 HG21 THR A 21 -21.209 13.071 -11.248 1.00 0.00 H new ATOM 0 HG22 THR A 21 -21.151 12.012 -9.819 1.00 0.00 H new ATOM 0 HG23 THR A 21 -20.163 11.632 -11.249 1.00 0.00 H new ATOM 328 N LEU A 22 -23.803 8.819 -9.522 1.00 0.00 N ATOM 329 CA LEU A 22 -24.497 8.567 -8.211 1.00 0.00 C ATOM 330 C LEU A 22 -24.883 9.882 -7.516 1.00 0.00 C ATOM 331 O LEU A 22 -25.252 9.895 -6.360 1.00 0.00 O ATOM 332 CB LEU A 22 -23.492 7.765 -7.381 1.00 0.00 C ATOM 333 CG LEU A 22 -23.882 7.790 -5.901 1.00 0.00 C ATOM 334 CD1 LEU A 22 -25.354 7.404 -5.745 1.00 0.00 C ATOM 335 CD2 LEU A 22 -23.017 6.787 -5.136 1.00 0.00 C ATOM 0 H LEU A 22 -24.221 8.338 -10.318 1.00 0.00 H new ATOM 0 HA LEU A 22 -25.434 8.027 -8.344 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -23.456 6.735 -7.737 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -22.492 8.181 -7.507 1.00 0.00 H new ATOM 0 HG LEU A 22 -23.728 8.794 -5.505 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -25.625 7.424 -4.690 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -25.976 8.112 -6.293 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -25.511 6.401 -6.141 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -23.291 6.801 -4.081 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -23.177 5.787 -5.539 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -21.966 7.058 -5.242 1.00 0.00 H new ATOM 347 N LYS A 23 -24.839 10.986 -8.208 1.00 0.00 N ATOM 348 CA LYS A 23 -25.245 12.265 -7.558 1.00 0.00 C ATOM 349 C LYS A 23 -26.770 12.283 -7.428 1.00 0.00 C ATOM 350 O LYS A 23 -27.477 12.333 -8.415 1.00 0.00 O ATOM 351 CB LYS A 23 -24.763 13.370 -8.497 1.00 0.00 C ATOM 352 CG LYS A 23 -25.318 14.718 -8.030 1.00 0.00 C ATOM 353 CD LYS A 23 -24.161 15.636 -7.636 1.00 0.00 C ATOM 354 CE LYS A 23 -24.586 16.525 -6.465 1.00 0.00 C ATOM 355 NZ LYS A 23 -24.333 17.917 -6.929 1.00 0.00 N ATOM 0 H LYS A 23 -24.544 11.060 -9.182 1.00 0.00 H new ATOM 0 HA LYS A 23 -24.823 12.392 -6.561 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -23.673 13.399 -8.512 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -25.090 13.164 -9.516 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -25.906 15.177 -8.825 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -25.987 14.574 -7.182 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -23.291 15.042 -7.357 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -23.867 16.252 -8.486 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -25.637 16.376 -6.217 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -24.011 16.297 -5.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -24.600 18.587 -6.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -23.323 18.031 -7.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -24.899 18.107 -7.781 1.00 0.00 H new ATOM 369 N GLY A 24 -27.294 12.208 -6.229 1.00 0.00 N ATOM 370 CA GLY A 24 -28.779 12.183 -6.083 1.00 0.00 C ATOM 371 C GLY A 24 -29.308 11.149 -7.073 1.00 0.00 C ATOM 372 O GLY A 24 -29.939 11.478 -8.056 1.00 0.00 O ATOM 0 H GLY A 24 -26.765 12.164 -5.358 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -29.062 11.921 -5.064 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -29.203 13.166 -6.289 1.00 0.00 H new ATOM 376 N HIS A 25 -28.998 9.902 -6.845 1.00 0.00 N ATOM 377 CA HIS A 25 -29.416 8.836 -7.798 1.00 0.00 C ATOM 378 C HIS A 25 -30.100 7.671 -7.071 1.00 0.00 C ATOM 379 O HIS A 25 -31.266 7.742 -6.742 1.00 0.00 O ATOM 380 CB HIS A 25 -28.081 8.411 -8.409 1.00 0.00 C ATOM 381 CG HIS A 25 -28.233 7.225 -9.319 1.00 0.00 C ATOM 382 ND1 HIS A 25 -27.679 5.971 -9.277 1.00 0.00 N flip ATOM 383 CD2 HIS A 25 -28.915 7.295 -10.524 1.00 0.00 C flip ATOM 384 CE1 HIS A 25 -27.991 5.286 -10.430 1.00 0.00 C flip ATOM 385 NE2 HIS A 25 -28.727 6.121 -11.156 1.00 0.00 N flip ATOM 0 H HIS A 25 -28.471 9.575 -6.036 1.00 0.00 H new ATOM 0 HA HIS A 25 -30.147 9.168 -8.535 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -27.656 9.245 -8.967 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -27.378 8.169 -7.612 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -27.120 5.602 -8.508 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -29.490 8.134 -10.888 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -27.698 4.279 -10.690 1.00 0.00 H new ATOM 393 N LYS A 26 -29.392 6.598 -6.828 1.00 0.00 N ATOM 394 CA LYS A 26 -30.012 5.430 -6.137 1.00 0.00 C ATOM 395 C LYS A 26 -31.415 5.173 -6.694 1.00 0.00 C ATOM 396 O LYS A 26 -31.582 4.474 -7.673 1.00 0.00 O ATOM 397 CB LYS A 26 -30.077 5.819 -4.660 1.00 0.00 C ATOM 398 CG LYS A 26 -30.791 4.717 -3.873 1.00 0.00 C ATOM 399 CD LYS A 26 -31.168 5.242 -2.487 1.00 0.00 C ATOM 400 CE LYS A 26 -31.832 4.122 -1.681 1.00 0.00 C ATOM 401 NZ LYS A 26 -30.747 3.577 -0.817 1.00 0.00 N ATOM 0 H LYS A 26 -28.410 6.481 -7.079 1.00 0.00 H new ATOM 0 HA LYS A 26 -29.440 4.514 -6.284 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -29.071 5.968 -4.267 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -30.607 6.765 -4.545 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -31.685 4.395 -4.407 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -30.144 3.845 -3.780 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -30.279 5.601 -1.968 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -31.847 6.090 -2.580 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -32.660 4.503 -1.083 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -32.240 3.352 -2.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -31.124 2.803 -0.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -29.976 3.216 -1.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -30.383 4.331 -0.200 1.00 0.00 H new ATOM 415 N ARG A 27 -32.426 5.732 -6.087 1.00 0.00 N ATOM 416 CA ARG A 27 -33.809 5.515 -6.599 1.00 0.00 C ATOM 417 C ARG A 27 -33.844 5.747 -8.112 1.00 0.00 C ATOM 418 O ARG A 27 -34.693 5.231 -8.812 1.00 0.00 O ATOM 419 CB ARG A 27 -34.669 6.552 -5.876 1.00 0.00 C ATOM 420 CG ARG A 27 -36.122 6.424 -6.338 1.00 0.00 C ATOM 421 CD ARG A 27 -37.054 6.536 -5.130 1.00 0.00 C ATOM 422 NE ARG A 27 -38.364 6.013 -5.605 1.00 0.00 N ATOM 423 CZ ARG A 27 -39.334 5.814 -4.756 1.00 0.00 C ATOM 424 NH1 ARG A 27 -39.079 5.752 -3.478 1.00 0.00 N ATOM 425 NH2 ARG A 27 -40.559 5.680 -5.185 1.00 0.00 N ATOM 0 H ARG A 27 -32.355 6.327 -5.262 1.00 0.00 H new ATOM 0 HA ARG A 27 -34.165 4.500 -6.420 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -34.605 6.405 -4.798 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -34.298 7.556 -6.083 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -36.354 7.204 -7.063 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -36.272 5.468 -6.839 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -36.679 5.955 -4.287 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -37.140 7.569 -4.792 1.00 0.00 H new ATOM 0 HE ARG A 27 -38.503 5.810 -6.595 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -38.121 5.859 -3.143 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -39.837 5.596 -2.814 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -40.758 5.731 -6.184 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -41.318 5.524 -4.521 1.00 0.00 H new ATOM 439 N TYR A 28 -32.922 6.519 -8.620 1.00 0.00 N ATOM 440 CA TYR A 28 -32.893 6.786 -10.086 1.00 0.00 C ATOM 441 C TYR A 28 -32.036 5.736 -10.794 1.00 0.00 C ATOM 442 O TYR A 28 -31.793 5.814 -11.982 1.00 0.00 O ATOM 443 CB TYR A 28 -32.250 8.166 -10.220 1.00 0.00 C ATOM 444 CG TYR A 28 -32.927 9.141 -9.281 1.00 0.00 C ATOM 445 CD1 TYR A 28 -34.200 8.862 -8.766 1.00 0.00 C ATOM 446 CD2 TYR A 28 -32.275 10.327 -8.926 1.00 0.00 C ATOM 447 CE1 TYR A 28 -34.819 9.769 -7.897 1.00 0.00 C ATOM 448 CE2 TYR A 28 -32.893 11.234 -8.058 1.00 0.00 C ATOM 449 CZ TYR A 28 -34.165 10.955 -7.543 1.00 0.00 C ATOM 450 OH TYR A 28 -34.774 11.849 -6.685 1.00 0.00 O ATOM 0 H TYR A 28 -32.186 6.977 -8.082 1.00 0.00 H new ATOM 0 HA TYR A 28 -33.886 6.748 -10.533 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -31.186 8.105 -9.991 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -32.335 8.518 -11.248 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -34.704 7.947 -9.039 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -31.294 10.543 -9.322 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -35.800 9.554 -7.500 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -32.389 12.149 -7.785 1.00 0.00 H new ATOM 0 HH TYR A 28 -34.185 12.619 -6.542 1.00 0.00 H new ATOM 460 N CYS A 29 -31.569 4.760 -10.068 1.00 0.00 N ATOM 461 CA CYS A 29 -30.716 3.709 -10.688 1.00 0.00 C ATOM 462 C CYS A 29 -31.563 2.689 -11.441 1.00 0.00 C ATOM 463 O CYS A 29 -32.420 2.048 -10.875 1.00 0.00 O ATOM 464 CB CYS A 29 -30.021 3.013 -9.515 1.00 0.00 C ATOM 465 SG CYS A 29 -28.701 1.954 -10.151 1.00 0.00 S ATOM 0 H CYS A 29 -31.742 4.644 -9.069 1.00 0.00 H new ATOM 0 HA CYS A 29 -30.016 4.142 -11.403 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -29.611 3.753 -8.828 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -30.740 2.419 -8.951 1.00 0.00 H new ATOM 0 HG CYS A 29 -27.551 2.400 -9.740 1.00 0.00 H new ATOM 470 N LYS A 30 -31.301 2.487 -12.698 1.00 0.00 N ATOM 471 CA LYS A 30 -32.076 1.448 -13.429 1.00 0.00 C ATOM 472 C LYS A 30 -31.775 0.096 -12.770 1.00 0.00 C ATOM 473 O LYS A 30 -32.469 -0.883 -12.961 1.00 0.00 O ATOM 474 CB LYS A 30 -31.556 1.488 -14.866 1.00 0.00 C ATOM 475 CG LYS A 30 -32.699 1.178 -15.835 1.00 0.00 C ATOM 476 CD LYS A 30 -32.422 -0.154 -16.535 1.00 0.00 C ATOM 477 CE LYS A 30 -33.544 -0.453 -17.530 1.00 0.00 C ATOM 478 NZ LYS A 30 -34.078 -1.781 -17.117 1.00 0.00 N ATOM 0 H LYS A 30 -30.598 2.985 -13.244 1.00 0.00 H new ATOM 0 HA LYS A 30 -33.154 1.608 -13.409 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -31.137 2.470 -15.084 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -30.752 0.763 -14.993 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -33.645 1.129 -15.296 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -32.793 1.976 -16.571 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -31.464 -0.112 -17.053 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -32.351 -0.955 -15.799 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -34.319 0.313 -17.494 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -33.169 -0.479 -18.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -34.853 -2.056 -17.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -33.320 -2.491 -17.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -34.434 -1.724 -16.142 1.00 0.00 H new ATOM 492 N PHE A 31 -30.729 0.061 -11.981 1.00 0.00 N ATOM 493 CA PHE A 31 -30.320 -1.181 -11.265 1.00 0.00 C ATOM 494 C PHE A 31 -30.592 -1.006 -9.766 1.00 0.00 C ATOM 495 O PHE A 31 -30.208 -1.821 -8.951 1.00 0.00 O ATOM 496 CB PHE A 31 -28.817 -1.268 -11.567 1.00 0.00 C ATOM 497 CG PHE A 31 -28.661 -1.210 -13.061 1.00 0.00 C ATOM 498 CD1 PHE A 31 -28.661 0.028 -13.709 1.00 0.00 C ATOM 499 CD2 PHE A 31 -28.554 -2.389 -13.800 1.00 0.00 C ATOM 500 CE1 PHE A 31 -28.546 0.090 -15.098 1.00 0.00 C ATOM 501 CE2 PHE A 31 -28.443 -2.331 -15.191 1.00 0.00 C ATOM 502 CZ PHE A 31 -28.437 -1.091 -15.843 1.00 0.00 C ATOM 0 H PHE A 31 -30.128 0.865 -11.801 1.00 0.00 H new ATOM 0 HA PHE A 31 -30.853 -2.082 -11.569 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -28.281 -0.447 -11.092 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -28.398 -2.193 -11.172 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -28.750 0.938 -13.134 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -28.557 -3.345 -13.297 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -28.541 1.047 -15.598 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -28.362 -3.243 -15.764 1.00 0.00 H new ATOM 0 HZ PHE A 31 -28.348 -1.046 -16.918 1.00 0.00 H new ATOM 512 N ARG A 32 -31.252 0.068 -9.405 1.00 0.00 N ATOM 513 CA ARG A 32 -31.553 0.335 -7.969 1.00 0.00 C ATOM 514 C ARG A 32 -32.060 -0.935 -7.291 1.00 0.00 C ATOM 515 O ARG A 32 -31.885 -1.136 -6.105 1.00 0.00 O ATOM 516 CB ARG A 32 -32.640 1.428 -7.979 1.00 0.00 C ATOM 517 CG ARG A 32 -34.038 0.808 -8.103 1.00 0.00 C ATOM 518 CD ARG A 32 -34.227 0.218 -9.506 1.00 0.00 C ATOM 519 NE ARG A 32 -35.362 0.985 -10.092 1.00 0.00 N ATOM 520 CZ ARG A 32 -36.380 0.353 -10.609 1.00 0.00 C ATOM 521 NH1 ARG A 32 -36.190 -0.746 -11.286 1.00 0.00 N ATOM 522 NH2 ARG A 32 -37.589 0.822 -10.450 1.00 0.00 N ATOM 0 H ARG A 32 -31.597 0.776 -10.053 1.00 0.00 H new ATOM 0 HA ARG A 32 -30.671 0.654 -7.414 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -32.578 2.016 -7.063 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -32.466 2.112 -8.810 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -34.168 0.029 -7.351 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -34.799 1.565 -7.912 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -33.324 0.328 -10.106 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -34.452 -0.848 -9.460 1.00 0.00 H new ATOM 0 HE ARG A 32 -35.343 2.005 -10.089 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -35.246 -1.111 -11.411 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -36.986 -1.240 -11.690 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -37.737 1.682 -9.922 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -38.385 0.328 -10.854 1.00 0.00 H new ATOM 536 N TYR A 33 -32.696 -1.782 -8.039 1.00 0.00 N ATOM 537 CA TYR A 33 -33.234 -3.040 -7.444 1.00 0.00 C ATOM 538 C TYR A 33 -32.735 -4.267 -8.208 1.00 0.00 C ATOM 539 O TYR A 33 -33.108 -5.384 -7.907 1.00 0.00 O ATOM 540 CB TYR A 33 -34.756 -2.919 -7.557 1.00 0.00 C ATOM 541 CG TYR A 33 -35.250 -1.862 -6.598 1.00 0.00 C ATOM 542 CD1 TYR A 33 -34.724 -1.790 -5.301 1.00 0.00 C ATOM 543 CD2 TYR A 33 -36.230 -0.950 -7.007 1.00 0.00 C ATOM 544 CE1 TYR A 33 -35.178 -0.804 -4.416 1.00 0.00 C ATOM 545 CE2 TYR A 33 -36.681 0.037 -6.123 1.00 0.00 C ATOM 546 CZ TYR A 33 -36.156 0.108 -4.826 1.00 0.00 C ATOM 547 OH TYR A 33 -36.602 1.081 -3.955 1.00 0.00 O ATOM 0 H TYR A 33 -32.870 -1.663 -9.037 1.00 0.00 H new ATOM 0 HA TYR A 33 -32.908 -3.167 -6.412 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -35.036 -2.658 -8.578 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -35.225 -3.877 -7.332 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -33.969 -2.494 -4.984 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -36.638 -1.008 -8.005 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -34.773 -0.748 -3.416 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -37.433 0.744 -6.441 1.00 0.00 H new ATOM 0 HH TYR A 33 -37.280 1.631 -4.399 1.00 0.00 H new ATOM 557 N CYS A 34 -31.890 -4.082 -9.186 1.00 0.00 N ATOM 558 CA CYS A 34 -31.379 -5.262 -9.938 1.00 0.00 C ATOM 559 C CYS A 34 -30.974 -6.358 -8.947 1.00 0.00 C ATOM 560 O CYS A 34 -30.904 -6.130 -7.756 1.00 0.00 O ATOM 561 CB CYS A 34 -30.151 -4.764 -10.700 1.00 0.00 C ATOM 562 SG CYS A 34 -29.533 -6.087 -11.761 1.00 0.00 S ATOM 0 H CYS A 34 -31.535 -3.176 -9.494 1.00 0.00 H new ATOM 0 HA CYS A 34 -32.127 -5.678 -10.613 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -30.410 -3.892 -11.300 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -29.376 -4.451 -10.000 1.00 0.00 H new ATOM 0 HG CYS A 34 -28.483 -5.672 -12.405 1.00 0.00 H new ATOM 567 N THR A 35 -30.707 -7.540 -9.423 1.00 0.00 N ATOM 568 CA THR A 35 -30.310 -8.639 -8.497 1.00 0.00 C ATOM 569 C THR A 35 -29.193 -9.492 -9.109 1.00 0.00 C ATOM 570 O THR A 35 -28.764 -10.466 -8.522 1.00 0.00 O ATOM 571 CB THR A 35 -31.577 -9.475 -8.309 1.00 0.00 C ATOM 572 OG1 THR A 35 -32.241 -9.614 -9.558 1.00 0.00 O ATOM 573 CG2 THR A 35 -32.506 -8.782 -7.310 1.00 0.00 C ATOM 0 H THR A 35 -30.746 -7.794 -10.410 1.00 0.00 H new ATOM 0 HA THR A 35 -29.925 -8.254 -7.553 1.00 0.00 H new ATOM 0 HB THR A 35 -31.308 -10.460 -7.928 1.00 0.00 H new ATOM 0 HG1 THR A 35 -33.052 -10.151 -9.439 1.00 0.00 H new ATOM 0 HG21 THR A 35 -33.408 -9.379 -7.177 1.00 0.00 H new ATOM 0 HG22 THR A 35 -31.997 -8.677 -6.352 1.00 0.00 H new ATOM 0 HG23 THR A 35 -32.776 -7.796 -7.688 1.00 0.00 H new ATOM 581 N CYS A 36 -28.709 -9.144 -10.273 1.00 0.00 N ATOM 582 CA CYS A 36 -27.614 -9.958 -10.876 1.00 0.00 C ATOM 583 C CYS A 36 -26.536 -10.202 -9.809 1.00 0.00 C ATOM 584 O CYS A 36 -26.597 -9.652 -8.727 1.00 0.00 O ATOM 585 CB CYS A 36 -27.078 -9.131 -12.044 1.00 0.00 C ATOM 586 SG CYS A 36 -26.114 -7.745 -11.418 1.00 0.00 S ATOM 0 H CYS A 36 -29.019 -8.344 -10.824 1.00 0.00 H new ATOM 0 HA CYS A 36 -27.949 -10.934 -11.228 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -26.459 -9.754 -12.689 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -27.905 -8.765 -12.652 1.00 0.00 H new ATOM 0 HG CYS A 36 -26.296 -6.709 -12.183 1.00 0.00 H new ATOM 591 N GLU A 37 -25.564 -11.028 -10.079 1.00 0.00 N ATOM 592 CA GLU A 37 -24.520 -11.299 -9.044 1.00 0.00 C ATOM 593 C GLU A 37 -23.461 -10.190 -9.008 1.00 0.00 C ATOM 594 O GLU A 37 -22.552 -10.221 -8.202 1.00 0.00 O ATOM 595 CB GLU A 37 -23.891 -12.629 -9.456 1.00 0.00 C ATOM 596 CG GLU A 37 -23.149 -12.454 -10.782 1.00 0.00 C ATOM 597 CD GLU A 37 -21.860 -13.279 -10.758 1.00 0.00 C ATOM 598 OE1 GLU A 37 -21.837 -14.285 -10.068 1.00 0.00 O ATOM 599 OE2 GLU A 37 -20.919 -12.889 -11.429 1.00 0.00 O ATOM 0 H GLU A 37 -25.445 -11.524 -10.962 1.00 0.00 H new ATOM 0 HA GLU A 37 -24.950 -11.335 -8.043 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -23.202 -12.972 -8.684 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -24.662 -13.392 -9.557 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -23.782 -12.773 -11.610 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -22.917 -11.402 -10.945 1.00 0.00 H new ATOM 606 N LYS A 38 -23.580 -9.201 -9.848 1.00 0.00 N ATOM 607 CA LYS A 38 -22.585 -8.090 -9.835 1.00 0.00 C ATOM 608 C LYS A 38 -23.190 -6.902 -9.099 1.00 0.00 C ATOM 609 O LYS A 38 -22.505 -5.993 -8.678 1.00 0.00 O ATOM 610 CB LYS A 38 -22.331 -7.755 -11.306 1.00 0.00 C ATOM 611 CG LYS A 38 -21.493 -8.867 -11.940 1.00 0.00 C ATOM 612 CD LYS A 38 -21.494 -8.709 -13.462 1.00 0.00 C ATOM 613 CE LYS A 38 -22.108 -9.955 -14.104 1.00 0.00 C ATOM 614 NZ LYS A 38 -22.254 -9.613 -15.546 1.00 0.00 N ATOM 0 H LYS A 38 -24.322 -9.112 -10.543 1.00 0.00 H new ATOM 0 HA LYS A 38 -21.655 -8.353 -9.331 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -23.278 -7.650 -11.836 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -21.812 -6.800 -11.389 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -20.472 -8.827 -11.561 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -21.897 -9.842 -11.666 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -22.062 -7.823 -13.746 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -20.476 -8.564 -13.824 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -21.467 -10.826 -13.968 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -23.072 -10.196 -13.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -22.670 -10.420 -16.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -22.875 -8.785 -15.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -21.320 -9.395 -15.947 1.00 0.00 H new ATOM 628 N CYS A 39 -24.477 -6.934 -8.913 1.00 0.00 N ATOM 629 CA CYS A 39 -25.159 -5.851 -8.171 1.00 0.00 C ATOM 630 C CYS A 39 -25.190 -6.256 -6.705 1.00 0.00 C ATOM 631 O CYS A 39 -24.929 -5.469 -5.816 1.00 0.00 O ATOM 632 CB CYS A 39 -26.570 -5.813 -8.744 1.00 0.00 C ATOM 633 SG CYS A 39 -26.706 -4.473 -9.946 1.00 0.00 S ATOM 0 H CYS A 39 -25.091 -7.676 -9.250 1.00 0.00 H new ATOM 0 HA CYS A 39 -24.674 -4.879 -8.257 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -26.805 -6.765 -9.219 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -27.294 -5.669 -7.942 1.00 0.00 H new ATOM 0 HG CYS A 39 -25.607 -3.779 -9.949 1.00 0.00 H new ATOM 638 N ARG A 40 -25.478 -7.510 -6.455 1.00 0.00 N ATOM 639 CA ARG A 40 -25.492 -8.004 -5.056 1.00 0.00 C ATOM 640 C ARG A 40 -24.055 -8.013 -4.547 1.00 0.00 C ATOM 641 O ARG A 40 -23.775 -7.672 -3.416 1.00 0.00 O ATOM 642 CB ARG A 40 -26.061 -9.424 -5.132 1.00 0.00 C ATOM 643 CG ARG A 40 -27.501 -9.434 -4.608 1.00 0.00 C ATOM 644 CD ARG A 40 -28.253 -10.633 -5.195 1.00 0.00 C ATOM 645 NE ARG A 40 -29.325 -10.936 -4.206 1.00 0.00 N ATOM 646 CZ ARG A 40 -30.466 -11.430 -4.609 1.00 0.00 C ATOM 647 NH1 ARG A 40 -30.564 -12.700 -4.894 1.00 0.00 N ATOM 648 NH2 ARG A 40 -31.507 -10.654 -4.727 1.00 0.00 N ATOM 0 H ARG A 40 -25.703 -8.208 -7.164 1.00 0.00 H new ATOM 0 HA ARG A 40 -26.087 -7.389 -4.381 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -26.036 -9.781 -6.162 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -25.445 -10.104 -4.544 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -27.502 -9.489 -3.519 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -28.005 -8.507 -4.881 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -28.673 -10.396 -6.172 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -27.589 -11.487 -5.332 1.00 0.00 H new ATOM 0 HE ARG A 40 -29.169 -10.758 -3.214 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -29.750 -13.308 -4.802 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -31.455 -13.085 -5.208 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -31.431 -9.661 -4.505 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -32.397 -11.039 -5.042 1.00 0.00 H new