USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 280 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 26 CYS SG : rot 154:sc= -0.283 USER MOD Set 1.2: A 29 CYS SG : rot -41:sc= -7.06! USER MOD Set 1.3: A 42 HIS : no HE2:sc= -6! C(o=-16!,f=-12!) USER MOD Set 1.4: A 45 GLN : amide:sc= -2.73 K(o=-16,f=-12) USER MOD Set 1.5: A 46 CYS SG : rot 66:sc= 0.0508 USER MOD Set 2.1: A 15 CYS SG : rot 158:sc= -1.22! USER MOD Set 2.2: A 18 CYS SG : rot -52:sc= -0.0693 USER MOD Set 2.3: A 34 CYS SG : rot -126:sc= 2.01 USER MOD Set 2.4: A 35 SER OG : rot 180:sc= 0 USER MOD Set 2.5: A 38 CYS SG : rot 139:sc= -0.548 USER MOD Single : A 21 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0794) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -105:sc= -0.157 (180deg=-2.02!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N VAL A 13 3.252 6.224 7.616 1.00 0.00 N ATOM 144 CA VAL A 13 3.356 4.796 7.343 1.00 0.00 C ATOM 145 C VAL A 13 4.340 4.523 6.211 1.00 0.00 C ATOM 146 O VAL A 13 4.519 5.350 5.316 1.00 0.00 O ATOM 147 CB VAL A 13 1.987 4.194 6.974 1.00 0.00 C ATOM 148 CG1 VAL A 13 1.519 4.717 5.624 1.00 0.00 C ATOM 149 CG2 VAL A 13 2.056 2.674 6.972 1.00 0.00 C ATOM 0 HA VAL A 13 3.718 4.325 8.257 1.00 0.00 H new ATOM 0 HB VAL A 13 1.261 4.501 7.727 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.550 4.280 5.381 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.428 5.802 5.666 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.243 4.443 4.857 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.080 2.266 6.709 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.796 2.344 6.242 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.342 2.321 7.963 1.00 0.00 H new ATOM 159 N VAL A 14 4.976 3.357 6.255 1.00 0.00 N ATOM 160 CA VAL A 14 5.941 2.973 5.231 1.00 0.00 C ATOM 161 C VAL A 14 5.532 1.672 4.550 1.00 0.00 C ATOM 162 O VAL A 14 4.723 0.909 5.078 1.00 0.00 O ATOM 163 CB VAL A 14 7.352 2.806 5.826 1.00 0.00 C ATOM 164 CG1 VAL A 14 7.891 4.145 6.306 1.00 0.00 C ATOM 165 CG2 VAL A 14 7.336 1.791 6.958 1.00 0.00 C ATOM 0 H VAL A 14 4.841 2.662 6.989 1.00 0.00 H new ATOM 0 HA VAL A 14 5.957 3.776 4.494 1.00 0.00 H new ATOM 0 HB VAL A 14 8.015 2.434 5.045 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.889 4.007 6.723 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.941 4.839 5.467 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.230 4.550 7.072 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.341 1.686 7.366 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.659 2.131 7.742 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.996 0.828 6.578 1.00 0.00 H new ATOM 175 N CYS A 15 6.095 1.425 3.372 1.00 0.00 N ATOM 176 CA CYS A 15 5.790 0.217 2.616 1.00 0.00 C ATOM 177 C CYS A 15 5.693 -0.993 3.541 1.00 0.00 C ATOM 178 O CYS A 15 6.597 -1.256 4.334 1.00 0.00 O ATOM 179 CB CYS A 15 6.860 -0.027 1.550 1.00 0.00 C ATOM 180 SG CYS A 15 6.343 -1.164 0.224 1.00 0.00 S ATOM 0 H CYS A 15 6.766 2.047 2.920 1.00 0.00 H new ATOM 0 HA CYS A 15 4.826 0.358 2.128 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.140 0.928 1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.752 -0.429 2.031 1.00 0.00 H new ATOM 0 HG CYS A 15 7.073 -0.959 -0.832 1.00 0.00 H new ATOM 185 N VAL A 16 4.590 -1.727 3.432 1.00 0.00 N ATOM 186 CA VAL A 16 4.375 -2.910 4.257 1.00 0.00 C ATOM 187 C VAL A 16 5.138 -4.110 3.707 1.00 0.00 C ATOM 188 O VAL A 16 4.803 -5.258 3.998 1.00 0.00 O ATOM 189 CB VAL A 16 2.879 -3.266 4.348 1.00 0.00 C ATOM 190 CG1 VAL A 16 2.092 -2.115 4.955 1.00 0.00 C ATOM 191 CG2 VAL A 16 2.334 -3.630 2.975 1.00 0.00 C ATOM 0 H VAL A 16 3.832 -1.523 2.781 1.00 0.00 H new ATOM 0 HA VAL A 16 4.746 -2.672 5.254 1.00 0.00 H new ATOM 0 HB VAL A 16 2.769 -4.133 4.999 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.037 -2.385 5.011 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.467 -1.906 5.957 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.207 -1.228 4.333 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.276 -3.879 3.058 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.456 -2.784 2.299 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.879 -4.489 2.583 1.00 0.00 H new ATOM 201 N ILE A 17 6.167 -3.835 2.912 1.00 0.00 N ATOM 202 CA ILE A 17 6.980 -4.892 2.323 1.00 0.00 C ATOM 203 C ILE A 17 8.465 -4.634 2.549 1.00 0.00 C ATOM 204 O ILE A 17 9.176 -5.474 3.102 1.00 0.00 O ATOM 205 CB ILE A 17 6.718 -5.028 0.811 1.00 0.00 C ATOM 206 CG1 ILE A 17 5.214 -5.019 0.529 1.00 0.00 C ATOM 207 CG2 ILE A 17 7.356 -6.301 0.275 1.00 0.00 C ATOM 208 CD1 ILE A 17 4.497 -6.250 1.037 1.00 0.00 C ATOM 0 H ILE A 17 6.457 -2.890 2.661 1.00 0.00 H new ATOM 0 HA ILE A 17 6.696 -5.821 2.818 1.00 0.00 H new ATOM 0 HB ILE A 17 7.169 -4.177 0.301 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.772 -4.135 0.989 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.055 -4.933 -0.546 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.162 -6.383 -0.794 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.432 -6.269 0.447 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.932 -7.164 0.788 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.435 -6.175 0.802 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.913 -7.137 0.559 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.626 -6.326 2.117 1.00 0.00 H new ATOM 220 N CYS A 18 8.929 -3.465 2.118 1.00 0.00 N ATOM 221 CA CYS A 18 10.330 -3.094 2.274 1.00 0.00 C ATOM 222 C CYS A 18 10.493 -2.022 3.349 1.00 0.00 C ATOM 223 O CYS A 18 11.611 -1.672 3.728 1.00 0.00 O ATOM 224 CB CYS A 18 10.897 -2.590 0.946 1.00 0.00 C ATOM 225 SG CYS A 18 10.059 -1.109 0.294 1.00 0.00 S ATOM 0 H CYS A 18 8.355 -2.759 1.658 1.00 0.00 H new ATOM 0 HA CYS A 18 10.882 -3.981 2.584 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.956 -2.367 1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.828 -3.388 0.207 1.00 0.00 H new ATOM 0 HG CYS A 18 8.776 -1.318 0.256 1.00 0.00 H new ATOM 230 N LEU A 19 9.370 -1.505 3.835 1.00 0.00 N ATOM 231 CA LEU A 19 9.386 -0.474 4.866 1.00 0.00 C ATOM 232 C LEU A 19 10.073 0.791 4.361 1.00 0.00 C ATOM 233 O LEU A 19 10.827 1.432 5.091 1.00 0.00 O ATOM 234 CB LEU A 19 10.097 -0.988 6.119 1.00 0.00 C ATOM 235 CG LEU A 19 9.252 -1.838 7.069 1.00 0.00 C ATOM 236 CD1 LEU A 19 9.195 -3.279 6.588 1.00 0.00 C ATOM 237 CD2 LEU A 19 9.808 -1.767 8.484 1.00 0.00 C ATOM 0 H LEU A 19 8.437 -1.783 3.531 1.00 0.00 H new ATOM 0 HA LEU A 19 8.354 -0.230 5.116 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.960 -1.576 5.807 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.479 -0.131 6.673 1.00 0.00 H new ATOM 0 HG LEU A 19 8.237 -1.440 7.078 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.590 -3.869 7.276 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.751 -3.313 5.593 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.204 -3.690 6.549 1.00 0.00 H new ATOM 0 HD21 LEU A 19 9.195 -2.377 9.147 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.832 -2.140 8.492 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.796 -0.733 8.828 1.00 0.00 H new ATOM 249 N GLU A 20 9.805 1.143 3.107 1.00 0.00 N ATOM 250 CA GLU A 20 10.397 2.332 2.505 1.00 0.00 C ATOM 251 C GLU A 20 9.318 3.336 2.110 1.00 0.00 C ATOM 252 O GLU A 20 8.124 3.059 2.222 1.00 0.00 O ATOM 253 CB GLU A 20 11.227 1.950 1.278 1.00 0.00 C ATOM 254 CG GLU A 20 12.444 1.101 1.606 1.00 0.00 C ATOM 255 CD GLU A 20 13.678 1.935 1.891 1.00 0.00 C ATOM 256 OE1 GLU A 20 13.702 3.115 1.482 1.00 0.00 O ATOM 257 OE2 GLU A 20 14.618 1.409 2.521 1.00 0.00 O ATOM 0 H GLU A 20 9.183 0.622 2.489 1.00 0.00 H new ATOM 0 HA GLU A 20 11.048 2.797 3.245 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.594 1.407 0.577 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.554 2.859 0.774 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.224 0.477 2.472 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.649 0.429 0.773 1.00 0.00 H new ATOM 264 N LYS A 21 9.748 4.506 1.648 1.00 0.00 N ATOM 265 CA LYS A 21 8.821 5.553 1.236 1.00 0.00 C ATOM 266 C LYS A 21 7.842 5.032 0.189 1.00 0.00 C ATOM 267 O LYS A 21 8.200 4.788 -0.964 1.00 0.00 O ATOM 268 CB LYS A 21 9.591 6.752 0.677 1.00 0.00 C ATOM 269 CG LYS A 21 8.727 7.708 -0.128 1.00 0.00 C ATOM 270 CD LYS A 21 9.544 8.456 -1.168 1.00 0.00 C ATOM 271 CE LYS A 21 10.016 9.803 -0.643 1.00 0.00 C ATOM 272 NZ LYS A 21 11.231 9.671 0.208 1.00 0.00 N ATOM 0 H LYS A 21 10.733 4.752 1.550 1.00 0.00 H new ATOM 0 HA LYS A 21 8.255 5.868 2.112 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.048 7.297 1.503 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.403 6.390 0.046 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.930 7.152 -0.621 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.250 8.422 0.543 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.406 7.854 -1.456 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.944 8.604 -2.066 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.230 10.465 -1.482 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.217 10.268 -0.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.630 10.614 0.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.976 9.220 1.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.937 9.087 -0.283 1.00 0.00 H new ATOM 286 N PRO A 22 6.576 4.858 0.596 1.00 0.00 N ATOM 287 CA PRO A 22 5.519 4.366 -0.292 1.00 0.00 C ATOM 288 C PRO A 22 5.138 5.385 -1.360 1.00 0.00 C ATOM 289 O PRO A 22 4.221 6.185 -1.172 1.00 0.00 O ATOM 290 CB PRO A 22 4.343 4.121 0.657 1.00 0.00 C ATOM 291 CG PRO A 22 4.585 5.039 1.805 1.00 0.00 C ATOM 292 CD PRO A 22 6.079 5.128 1.956 1.00 0.00 C ATOM 0 HA PRO A 22 5.831 3.479 -0.844 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.391 4.337 0.172 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.307 3.081 0.982 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.153 6.022 1.617 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.123 4.656 2.715 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.389 6.111 2.309 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.455 4.398 2.673 1.00 0.00 H new ATOM 300 N LYS A 23 5.848 5.352 -2.483 1.00 0.00 N ATOM 301 CA LYS A 23 5.584 6.271 -3.583 1.00 0.00 C ATOM 302 C LYS A 23 4.093 6.329 -3.899 1.00 0.00 C ATOM 303 O LYS A 23 3.543 7.401 -4.153 1.00 0.00 O ATOM 304 CB LYS A 23 6.364 5.846 -4.829 1.00 0.00 C ATOM 305 CG LYS A 23 6.081 6.708 -6.048 1.00 0.00 C ATOM 306 CD LYS A 23 6.644 8.109 -5.881 1.00 0.00 C ATOM 307 CE LYS A 23 8.118 8.166 -6.251 1.00 0.00 C ATOM 308 NZ LYS A 23 8.750 9.443 -5.818 1.00 0.00 N ATOM 0 H LYS A 23 6.611 4.698 -2.655 1.00 0.00 H new ATOM 0 HA LYS A 23 5.911 7.265 -3.278 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.431 5.882 -4.609 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.121 4.809 -5.063 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.516 6.243 -6.933 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.005 6.764 -6.214 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.084 8.804 -6.506 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.514 8.434 -4.849 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.641 7.328 -5.790 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.226 8.055 -7.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.754 9.443 -6.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.268 10.242 -6.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.670 9.537 -4.785 1.00 0.00 H new ATOM 322 N TYR A 24 3.444 5.170 -3.879 1.00 0.00 N ATOM 323 CA TYR A 24 2.016 5.089 -4.164 1.00 0.00 C ATOM 324 C TYR A 24 1.311 4.182 -3.160 1.00 0.00 C ATOM 325 O TYR A 24 1.952 3.557 -2.314 1.00 0.00 O ATOM 326 CB TYR A 24 1.787 4.570 -5.585 1.00 0.00 C ATOM 327 CG TYR A 24 2.807 5.069 -6.583 1.00 0.00 C ATOM 328 CD1 TYR A 24 2.615 6.264 -7.265 1.00 0.00 C ATOM 329 CD2 TYR A 24 3.964 4.345 -6.844 1.00 0.00 C ATOM 330 CE1 TYR A 24 3.544 6.722 -8.179 1.00 0.00 C ATOM 331 CE2 TYR A 24 4.900 4.796 -7.754 1.00 0.00 C ATOM 332 CZ TYR A 24 4.685 5.985 -8.420 1.00 0.00 C ATOM 333 OH TYR A 24 5.613 6.440 -9.328 1.00 0.00 O ATOM 0 H TYR A 24 3.884 4.274 -3.669 1.00 0.00 H new ATOM 0 HA TYR A 24 1.597 6.091 -4.078 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.806 3.480 -5.572 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.792 4.867 -5.916 1.00 0.00 H new ATOM 0 HD1 TYR A 24 1.724 6.845 -7.077 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.134 3.413 -6.326 1.00 0.00 H new ATOM 0 HE1 TYR A 24 3.378 7.652 -8.702 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.795 4.221 -7.943 1.00 0.00 H new ATOM 0 HH TYR A 24 6.358 5.805 -9.380 1.00 0.00 H new ATOM 343 N ARG A 25 -0.012 4.115 -3.261 1.00 0.00 N ATOM 344 CA ARG A 25 -0.806 3.285 -2.362 1.00 0.00 C ATOM 345 C ARG A 25 -1.871 2.512 -3.134 1.00 0.00 C ATOM 346 O ARG A 25 -2.187 2.843 -4.278 1.00 0.00 O ATOM 347 CB ARG A 25 -1.467 4.149 -1.286 1.00 0.00 C ATOM 348 CG ARG A 25 -0.514 4.585 -0.185 1.00 0.00 C ATOM 349 CD ARG A 25 -1.164 5.598 0.745 1.00 0.00 C ATOM 350 NE ARG A 25 -1.527 6.828 0.046 1.00 0.00 N ATOM 351 CZ ARG A 25 -2.433 7.689 0.497 1.00 0.00 C ATOM 352 NH1 ARG A 25 -3.063 7.456 1.639 1.00 0.00 N ATOM 353 NH2 ARG A 25 -2.709 8.787 -0.196 1.00 0.00 N ATOM 0 H ARG A 25 -0.557 4.625 -3.956 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.137 2.569 -1.884 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.896 5.034 -1.756 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.292 3.593 -0.841 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.196 3.714 0.389 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.382 5.019 -0.629 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.055 5.159 1.193 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.480 5.833 1.560 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.060 7.037 -0.836 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.853 6.614 2.175 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.758 8.119 1.983 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.226 8.970 -1.075 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.405 9.448 0.151 1.00 0.00 H new ATOM 367 N CYS A 26 -2.421 1.481 -2.502 1.00 0.00 N ATOM 368 CA CYS A 26 -3.450 0.660 -3.128 1.00 0.00 C ATOM 369 C CYS A 26 -4.759 1.433 -3.260 1.00 0.00 C ATOM 370 O CYS A 26 -5.256 2.028 -2.303 1.00 0.00 O ATOM 371 CB CYS A 26 -3.679 -0.616 -2.315 1.00 0.00 C ATOM 372 SG CYS A 26 -4.886 -1.763 -3.055 1.00 0.00 S ATOM 0 H CYS A 26 -2.171 1.194 -1.556 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.106 0.391 -4.126 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.727 -1.134 -2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.019 -0.342 -1.317 1.00 0.00 H new ATOM 0 HG CYS A 26 -4.636 -2.974 -2.655 1.00 0.00 H new ATOM 377 N PRO A 27 -5.331 1.426 -4.473 1.00 0.00 N ATOM 378 CA PRO A 27 -6.590 2.122 -4.758 1.00 0.00 C ATOM 379 C PRO A 27 -7.785 1.458 -4.083 1.00 0.00 C ATOM 380 O PRO A 27 -8.934 1.810 -4.348 1.00 0.00 O ATOM 381 CB PRO A 27 -6.713 2.021 -6.281 1.00 0.00 C ATOM 382 CG PRO A 27 -5.927 0.809 -6.645 1.00 0.00 C ATOM 383 CD PRO A 27 -4.794 0.738 -5.659 1.00 0.00 C ATOM 0 HA PRO A 27 -6.584 3.145 -4.383 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.754 1.925 -6.589 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -6.317 2.911 -6.770 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -6.546 -0.087 -6.594 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.552 0.879 -7.666 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -4.520 -0.293 -5.436 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -3.899 1.231 -6.039 1.00 0.00 H new ATOM 391 N ALA A 28 -7.506 0.498 -3.207 1.00 0.00 N ATOM 392 CA ALA A 28 -8.559 -0.212 -2.492 1.00 0.00 C ATOM 393 C ALA A 28 -8.400 -0.054 -0.983 1.00 0.00 C ATOM 394 O ALA A 28 -9.138 0.700 -0.347 1.00 0.00 O ATOM 395 CB ALA A 28 -8.554 -1.685 -2.873 1.00 0.00 C ATOM 0 H ALA A 28 -6.560 0.194 -2.976 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.516 0.223 -2.778 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.345 -2.204 -2.332 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.723 -1.784 -3.945 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.590 -2.124 -2.615 1.00 0.00 H new ATOM 401 N CYS A 29 -7.435 -0.769 -0.416 1.00 0.00 N ATOM 402 CA CYS A 29 -7.180 -0.709 1.018 1.00 0.00 C ATOM 403 C CYS A 29 -6.345 0.519 1.372 1.00 0.00 C ATOM 404 O CYS A 29 -6.367 0.991 2.509 1.00 0.00 O ATOM 405 CB CYS A 29 -6.463 -1.978 1.484 1.00 0.00 C ATOM 406 SG CYS A 29 -4.956 -2.369 0.538 1.00 0.00 S ATOM 0 H CYS A 29 -6.816 -1.397 -0.928 1.00 0.00 H new ATOM 0 HA CYS A 29 -8.140 -0.634 1.529 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.201 -1.869 2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -7.152 -2.819 1.413 1.00 0.00 H new ATOM 0 HG CYS A 29 -5.165 -2.140 -0.725 1.00 0.00 H new ATOM 411 N ARG A 30 -5.611 1.031 0.389 1.00 0.00 N ATOM 412 CA ARG A 30 -4.769 2.203 0.596 1.00 0.00 C ATOM 413 C ARG A 30 -3.514 1.838 1.383 1.00 0.00 C ATOM 414 O ARG A 30 -3.165 2.503 2.359 1.00 0.00 O ATOM 415 CB ARG A 30 -5.548 3.294 1.334 1.00 0.00 C ATOM 416 CG ARG A 30 -6.962 3.490 0.813 1.00 0.00 C ATOM 417 CD ARG A 30 -6.978 4.335 -0.451 1.00 0.00 C ATOM 418 NE ARG A 30 -6.910 5.763 -0.156 1.00 0.00 N ATOM 419 CZ ARG A 30 -7.266 6.710 -1.017 1.00 0.00 C ATOM 420 NH1 ARG A 30 -7.714 6.381 -2.221 1.00 0.00 N ATOM 421 NH2 ARG A 30 -7.176 7.989 -0.675 1.00 0.00 N ATOM 0 H ARG A 30 -5.583 0.653 -0.558 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.468 2.580 -0.381 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.592 3.044 2.394 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.005 4.236 1.251 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.413 2.519 0.609 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.570 3.969 1.580 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.136 4.055 -1.084 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.886 4.125 -1.016 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.570 6.050 0.762 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.786 5.399 -2.488 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.987 7.110 -2.880 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.833 8.247 0.250 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.450 8.715 -1.338 1.00 0.00 H new ATOM 435 N VAL A 31 -2.839 0.776 0.953 1.00 0.00 N ATOM 436 CA VAL A 31 -1.623 0.323 1.617 1.00 0.00 C ATOM 437 C VAL A 31 -0.386 0.956 0.990 1.00 0.00 C ATOM 438 O VAL A 31 -0.335 1.221 -0.211 1.00 0.00 O ATOM 439 CB VAL A 31 -1.488 -1.210 1.556 1.00 0.00 C ATOM 440 CG1 VAL A 31 -2.594 -1.876 2.361 1.00 0.00 C ATOM 441 CG2 VAL A 31 -1.506 -1.689 0.113 1.00 0.00 C ATOM 0 H VAL A 31 -3.114 0.214 0.148 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.698 0.633 2.659 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.531 -1.491 1.996 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.482 -2.959 2.306 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.530 -1.557 3.401 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.564 -1.590 1.953 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.410 -2.774 0.089 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.446 -1.398 -0.355 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.675 -1.239 -0.430 1.00 0.00 H new ATOM 451 N PRO A 32 0.637 1.205 1.821 1.00 0.00 N ATOM 452 CA PRO A 32 1.894 1.809 1.370 1.00 0.00 C ATOM 453 C PRO A 32 2.709 0.865 0.492 1.00 0.00 C ATOM 454 O PRO A 32 3.095 -0.221 0.924 1.00 0.00 O ATOM 455 CB PRO A 32 2.637 2.100 2.676 1.00 0.00 C ATOM 456 CG PRO A 32 2.084 1.120 3.652 1.00 0.00 C ATOM 457 CD PRO A 32 0.646 0.916 3.265 1.00 0.00 C ATOM 0 HA PRO A 32 1.724 2.693 0.755 1.00 0.00 H new ATOM 0 HB2 PRO A 32 3.713 1.975 2.556 1.00 0.00 H new ATOM 0 HB3 PRO A 32 2.470 3.125 3.007 1.00 0.00 H new ATOM 0 HG2 PRO A 32 2.635 0.180 3.616 1.00 0.00 H new ATOM 0 HG3 PRO A 32 2.164 1.497 4.672 1.00 0.00 H new ATOM 0 HD2 PRO A 32 0.314 -0.101 3.473 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -0.017 1.586 3.813 1.00 0.00 H new ATOM 465 N TYR A 33 2.967 1.287 -0.741 1.00 0.00 N ATOM 466 CA TYR A 33 3.735 0.477 -1.680 1.00 0.00 C ATOM 467 C TYR A 33 4.560 1.360 -2.611 1.00 0.00 C ATOM 468 O TYR A 33 4.021 2.210 -3.320 1.00 0.00 O ATOM 469 CB TYR A 33 2.801 -0.415 -2.499 1.00 0.00 C ATOM 470 CG TYR A 33 2.441 0.164 -3.849 1.00 0.00 C ATOM 471 CD1 TYR A 33 3.399 0.296 -4.848 1.00 0.00 C ATOM 472 CD2 TYR A 33 1.144 0.576 -4.127 1.00 0.00 C ATOM 473 CE1 TYR A 33 3.075 0.825 -6.082 1.00 0.00 C ATOM 474 CE2 TYR A 33 0.810 1.104 -5.359 1.00 0.00 C ATOM 475 CZ TYR A 33 1.779 1.227 -6.333 1.00 0.00 C ATOM 476 OH TYR A 33 1.452 1.752 -7.562 1.00 0.00 O ATOM 0 H TYR A 33 2.656 2.184 -1.113 1.00 0.00 H new ATOM 0 HA TYR A 33 4.416 -0.152 -1.107 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.274 -1.386 -2.644 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.887 -0.588 -1.931 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.414 -0.020 -4.656 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.383 0.482 -3.366 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.832 0.923 -6.846 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.204 1.419 -5.558 1.00 0.00 H new ATOM 0 HH TYR A 33 0.500 1.984 -7.576 1.00 0.00 H new ATOM 486 N CYS A 34 5.873 1.151 -2.605 1.00 0.00 N ATOM 487 CA CYS A 34 6.775 1.925 -3.448 1.00 0.00 C ATOM 488 C CYS A 34 6.601 1.552 -4.917 1.00 0.00 C ATOM 489 O CYS A 34 6.263 2.396 -5.747 1.00 0.00 O ATOM 490 CB CYS A 34 8.227 1.698 -3.021 1.00 0.00 C ATOM 491 SG CYS A 34 8.670 -0.055 -2.796 1.00 0.00 S ATOM 0 H CYS A 34 6.335 0.451 -2.025 1.00 0.00 H new ATOM 0 HA CYS A 34 6.529 2.980 -3.328 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.887 2.135 -3.770 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.407 2.230 -2.087 1.00 0.00 H new ATOM 0 HG CYS A 34 9.179 -0.225 -1.612 1.00 0.00 H new ATOM 496 N SER A 35 6.835 0.282 -5.231 1.00 0.00 N ATOM 497 CA SER A 35 6.708 -0.203 -6.601 1.00 0.00 C ATOM 498 C SER A 35 5.616 -1.264 -6.702 1.00 0.00 C ATOM 499 O SER A 35 5.149 -1.789 -5.691 1.00 0.00 O ATOM 500 CB SER A 35 8.040 -0.778 -7.086 1.00 0.00 C ATOM 501 OG SER A 35 8.645 -1.578 -6.086 1.00 0.00 O ATOM 0 H SER A 35 7.114 -0.430 -4.556 1.00 0.00 H new ATOM 0 HA SER A 35 6.432 0.640 -7.235 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.877 -1.374 -7.984 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.712 0.035 -7.361 1.00 0.00 H new ATOM 0 HG SER A 35 9.494 -1.935 -6.422 1.00 0.00 H new ATOM 507 N VAL A 36 5.214 -1.575 -7.930 1.00 0.00 N ATOM 508 CA VAL A 36 4.178 -2.573 -8.166 1.00 0.00 C ATOM 509 C VAL A 36 4.547 -3.908 -7.529 1.00 0.00 C ATOM 510 O VAL A 36 3.677 -4.662 -7.093 1.00 0.00 O ATOM 511 CB VAL A 36 3.934 -2.785 -9.672 1.00 0.00 C ATOM 512 CG1 VAL A 36 2.867 -3.845 -9.897 1.00 0.00 C ATOM 513 CG2 VAL A 36 3.543 -1.474 -10.337 1.00 0.00 C ATOM 0 H VAL A 36 5.590 -1.150 -8.777 1.00 0.00 H new ATOM 0 HA VAL A 36 3.264 -2.195 -7.708 1.00 0.00 H new ATOM 0 HB VAL A 36 4.861 -3.135 -10.127 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.709 -3.981 -10.967 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.192 -4.787 -9.456 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.935 -3.528 -9.430 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.374 -1.642 -11.401 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.630 -1.093 -9.880 1.00 0.00 H new ATOM 0 HG23 VAL A 36 4.345 -0.747 -10.207 1.00 0.00 H new ATOM 523 N VAL A 37 5.844 -4.196 -7.479 1.00 0.00 N ATOM 524 CA VAL A 37 6.330 -5.440 -6.894 1.00 0.00 C ATOM 525 C VAL A 37 5.817 -5.614 -5.469 1.00 0.00 C ATOM 526 O VAL A 37 5.212 -6.633 -5.135 1.00 0.00 O ATOM 527 CB VAL A 37 7.869 -5.492 -6.884 1.00 0.00 C ATOM 528 CG1 VAL A 37 8.355 -6.773 -6.224 1.00 0.00 C ATOM 529 CG2 VAL A 37 8.415 -5.372 -8.299 1.00 0.00 C ATOM 0 H VAL A 37 6.577 -3.584 -7.837 1.00 0.00 H new ATOM 0 HA VAL A 37 5.951 -6.251 -7.515 1.00 0.00 H new ATOM 0 HB VAL A 37 8.240 -4.648 -6.303 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.445 -6.792 -6.226 1.00 0.00 H new ATOM 0 HG12 VAL A 37 7.993 -6.813 -5.197 1.00 0.00 H new ATOM 0 HG13 VAL A 37 7.976 -7.633 -6.776 1.00 0.00 H new ATOM 0 HG21 VAL A 37 9.504 -5.411 -8.273 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.037 -6.195 -8.906 1.00 0.00 H new ATOM 0 HG23 VAL A 37 8.096 -4.425 -8.733 1.00 0.00 H new ATOM 539 N CYS A 38 6.062 -4.612 -4.631 1.00 0.00 N ATOM 540 CA CYS A 38 5.626 -4.653 -3.241 1.00 0.00 C ATOM 541 C CYS A 38 4.106 -4.762 -3.151 1.00 0.00 C ATOM 542 O CYS A 38 3.567 -5.270 -2.167 1.00 0.00 O ATOM 543 CB CYS A 38 6.103 -3.403 -2.498 1.00 0.00 C ATOM 544 SG CYS A 38 7.869 -3.432 -2.054 1.00 0.00 S ATOM 0 H CYS A 38 6.561 -3.761 -4.891 1.00 0.00 H new ATOM 0 HA CYS A 38 6.065 -5.535 -2.774 1.00 0.00 H new ATOM 0 HB2 CYS A 38 5.910 -2.528 -3.119 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.513 -3.286 -1.589 1.00 0.00 H new ATOM 0 HG CYS A 38 8.386 -2.257 -2.255 1.00 0.00 H new ATOM 549 N PHE A 39 3.422 -4.283 -4.184 1.00 0.00 N ATOM 550 CA PHE A 39 1.965 -4.326 -4.221 1.00 0.00 C ATOM 551 C PHE A 39 1.472 -5.707 -4.644 1.00 0.00 C ATOM 552 O PHE A 39 0.449 -6.189 -4.157 1.00 0.00 O ATOM 553 CB PHE A 39 1.427 -3.264 -5.183 1.00 0.00 C ATOM 554 CG PHE A 39 -0.023 -3.450 -5.531 1.00 0.00 C ATOM 555 CD1 PHE A 39 -1.007 -3.273 -4.572 1.00 0.00 C ATOM 556 CD2 PHE A 39 -0.401 -3.801 -6.816 1.00 0.00 C ATOM 557 CE1 PHE A 39 -2.342 -3.443 -4.888 1.00 0.00 C ATOM 558 CE2 PHE A 39 -1.734 -3.971 -7.139 1.00 0.00 C ATOM 559 CZ PHE A 39 -2.705 -3.793 -6.173 1.00 0.00 C ATOM 0 H PHE A 39 3.853 -3.861 -5.006 1.00 0.00 H new ATOM 0 HA PHE A 39 1.595 -4.119 -3.217 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.562 -2.279 -4.736 1.00 0.00 H new ATOM 0 HB3 PHE A 39 2.018 -3.282 -6.099 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.728 -2.999 -3.565 1.00 0.00 H new ATOM 0 HD2 PHE A 39 0.354 -3.944 -7.575 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -3.099 -3.302 -4.131 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.016 -4.243 -8.145 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.747 -3.927 -6.423 1.00 0.00 H new ATOM 569 N ARG A 40 2.208 -6.338 -5.553 1.00 0.00 N ATOM 570 CA ARG A 40 1.846 -7.663 -6.043 1.00 0.00 C ATOM 571 C ARG A 40 1.650 -8.636 -4.884 1.00 0.00 C ATOM 572 O ARG A 40 0.546 -9.132 -4.655 1.00 0.00 O ATOM 573 CB ARG A 40 2.924 -8.192 -6.991 1.00 0.00 C ATOM 574 CG ARG A 40 3.006 -7.432 -8.304 1.00 0.00 C ATOM 575 CD ARG A 40 3.594 -8.294 -9.411 1.00 0.00 C ATOM 576 NE ARG A 40 4.900 -8.837 -9.047 1.00 0.00 N ATOM 577 CZ ARG A 40 5.813 -9.212 -9.936 1.00 0.00 C ATOM 578 NH1 ARG A 40 5.564 -9.102 -11.233 1.00 0.00 N ATOM 579 NH2 ARG A 40 6.979 -9.696 -9.527 1.00 0.00 N ATOM 0 H ARG A 40 3.058 -5.953 -5.965 1.00 0.00 H new ATOM 0 HA ARG A 40 0.905 -7.578 -6.586 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.891 -8.143 -6.491 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.727 -9.243 -7.201 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.011 -7.095 -8.593 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.618 -6.540 -8.172 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.910 -9.113 -9.634 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.689 -7.701 -10.321 1.00 0.00 H new ATOM 0 HE ARG A 40 5.123 -8.934 -8.056 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.670 -8.729 -11.551 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.267 -9.391 -11.914 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.175 -9.780 -8.529 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.680 -9.984 -10.210 1.00 0.00 H new ATOM 593 N LYS A 41 2.728 -8.906 -4.157 1.00 0.00 N ATOM 594 CA LYS A 41 2.676 -9.819 -3.021 1.00 0.00 C ATOM 595 C LYS A 41 1.521 -9.465 -2.090 1.00 0.00 C ATOM 596 O LYS A 41 1.012 -10.318 -1.363 1.00 0.00 O ATOM 597 CB LYS A 41 3.997 -9.782 -2.250 1.00 0.00 C ATOM 598 CG LYS A 41 5.214 -10.070 -3.112 1.00 0.00 C ATOM 599 CD LYS A 41 6.488 -9.542 -2.474 1.00 0.00 C ATOM 600 CE LYS A 41 7.721 -9.976 -3.251 1.00 0.00 C ATOM 601 NZ LYS A 41 7.733 -9.417 -4.631 1.00 0.00 N ATOM 0 H LYS A 41 3.649 -8.506 -4.334 1.00 0.00 H new ATOM 0 HA LYS A 41 2.514 -10.827 -3.404 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.112 -8.800 -1.790 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.956 -10.510 -1.440 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.303 -11.145 -3.269 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.082 -9.614 -4.093 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.450 -8.454 -2.429 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.558 -9.902 -1.447 1.00 0.00 H new ATOM 0 HE2 LYS A 41 8.617 -9.653 -2.721 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.755 -11.064 -3.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.491 -10.166 -5.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 7.036 -8.648 -4.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.680 -9.046 -4.847 1.00 0.00 H new ATOM 615 N HIS A 42 1.112 -8.200 -2.117 1.00 0.00 N ATOM 616 CA HIS A 42 0.015 -7.733 -1.277 1.00 0.00 C ATOM 617 C HIS A 42 -1.333 -8.108 -1.885 1.00 0.00 C ATOM 618 O HIS A 42 -2.206 -8.645 -1.203 1.00 0.00 O ATOM 619 CB HIS A 42 0.099 -6.219 -1.087 1.00 0.00 C ATOM 620 CG HIS A 42 -1.238 -5.556 -0.957 1.00 0.00 C ATOM 621 ND1 HIS A 42 -1.950 -5.525 0.224 1.00 0.00 N ATOM 622 CD2 HIS A 42 -1.992 -4.897 -1.867 1.00 0.00 C ATOM 623 CE1 HIS A 42 -3.085 -4.875 0.033 1.00 0.00 C ATOM 624 NE2 HIS A 42 -3.135 -4.484 -1.227 1.00 0.00 N ATOM 0 H HIS A 42 1.524 -7.481 -2.711 1.00 0.00 H new ATOM 0 HA HIS A 42 0.102 -8.219 -0.305 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.689 -6.005 -0.196 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.630 -5.784 -1.933 1.00 0.00 H new ATOM 0 HD1 HIS A 42 -1.648 -5.939 1.106 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.742 -4.727 -2.904 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.843 -4.694 0.781 1.00 0.00 H new ATOM 632 N LYS A 43 -1.497 -7.820 -3.172 1.00 0.00 N ATOM 633 CA LYS A 43 -2.738 -8.126 -3.873 1.00 0.00 C ATOM 634 C LYS A 43 -3.204 -9.544 -3.559 1.00 0.00 C ATOM 635 O LYS A 43 -4.403 -9.813 -3.498 1.00 0.00 O ATOM 636 CB LYS A 43 -2.548 -7.963 -5.383 1.00 0.00 C ATOM 637 CG LYS A 43 -3.774 -8.345 -6.195 1.00 0.00 C ATOM 638 CD LYS A 43 -4.685 -7.151 -6.424 1.00 0.00 C ATOM 639 CE LYS A 43 -4.316 -6.404 -7.697 1.00 0.00 C ATOM 640 NZ LYS A 43 -5.500 -5.750 -8.320 1.00 0.00 N ATOM 0 H LYS A 43 -0.785 -7.375 -3.751 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.501 -7.427 -3.531 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.288 -6.926 -5.598 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.705 -8.576 -5.703 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.462 -8.755 -7.155 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -4.325 -9.130 -5.677 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -5.720 -7.488 -6.486 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.621 -6.474 -5.572 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.562 -5.650 -7.470 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.868 -7.098 -8.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.207 -5.252 -9.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -6.209 -6.472 -8.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.912 -5.069 -7.651 1.00 0.00 H new ATOM 654 N GLU A 44 -2.248 -10.447 -3.361 1.00 0.00 N ATOM 655 CA GLU A 44 -2.563 -11.837 -3.053 1.00 0.00 C ATOM 656 C GLU A 44 -3.504 -11.929 -1.855 1.00 0.00 C ATOM 657 O GLU A 44 -4.377 -12.794 -1.804 1.00 0.00 O ATOM 658 CB GLU A 44 -1.281 -12.623 -2.770 1.00 0.00 C ATOM 659 CG GLU A 44 -0.894 -12.647 -1.301 1.00 0.00 C ATOM 660 CD GLU A 44 0.342 -13.485 -1.037 1.00 0.00 C ATOM 661 OE1 GLU A 44 0.357 -14.665 -1.446 1.00 0.00 O ATOM 662 OE2 GLU A 44 1.294 -12.961 -0.423 1.00 0.00 O ATOM 0 H GLU A 44 -1.250 -10.241 -3.408 1.00 0.00 H new ATOM 0 HA GLU A 44 -3.062 -12.270 -3.920 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -1.408 -13.647 -3.120 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.464 -12.188 -3.345 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.717 -11.627 -0.959 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.726 -13.039 -0.716 1.00 0.00 H new ATOM 669 N GLN A 45 -3.318 -11.031 -0.893 1.00 0.00 N ATOM 670 CA GLN A 45 -4.148 -11.011 0.305 1.00 0.00 C ATOM 671 C GLN A 45 -4.687 -9.610 0.571 1.00 0.00 C ATOM 672 O GLN A 45 -5.014 -9.264 1.707 1.00 0.00 O ATOM 673 CB GLN A 45 -3.349 -11.501 1.514 1.00 0.00 C ATOM 674 CG GLN A 45 -2.123 -10.654 1.816 1.00 0.00 C ATOM 675 CD GLN A 45 -2.460 -9.395 2.589 1.00 0.00 C ATOM 676 OE1 GLN A 45 -2.804 -9.451 3.771 1.00 0.00 O ATOM 677 NE2 GLN A 45 -2.363 -8.249 1.926 1.00 0.00 N ATOM 0 H GLN A 45 -2.599 -10.308 -0.920 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.993 -11.680 0.142 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.999 -11.510 2.389 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -3.035 -12.530 1.339 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -1.409 -11.246 2.388 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -1.635 -10.382 0.880 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -2.074 -8.249 0.948 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -2.577 -7.369 2.395 1.00 0.00 H new ATOM 686 N CYS A 46 -4.777 -8.805 -0.483 1.00 0.00 N ATOM 687 CA CYS A 46 -5.275 -7.441 -0.364 1.00 0.00 C ATOM 688 C CYS A 46 -6.691 -7.426 0.204 1.00 0.00 C ATOM 689 O CYS A 46 -7.635 -7.880 -0.442 1.00 0.00 O ATOM 690 CB CYS A 46 -5.254 -6.747 -1.727 1.00 0.00 C ATOM 691 SG CYS A 46 -6.300 -5.258 -1.821 1.00 0.00 S ATOM 0 H CYS A 46 -4.511 -9.075 -1.430 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.621 -6.901 0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.227 -6.472 -1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.580 -7.456 -2.488 1.00 0.00 H new ATOM 0 HG CYS A 46 -5.823 -4.342 -1.032 1.00 0.00 H new