USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=10 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 72:sc= 0.986 USER MOD Set 1.2: A 29 CYS SG : rot -48:sc= -5.8! USER MOD Set 1.3: A 42 HIS : no HD1:sc= -6.4! C(o=-11!,f=-8.2!) USER MOD Set 1.4: A 46 CYS SG : rot 71:sc= 0.101 USER MOD Set 2.1: A 15 CYS SG : rot 155:sc= -1.02 USER MOD Set 2.2: A 18 CYS SG : rot -54:sc= 0.23 USER MOD Set 2.3: A 34 CYS SG : rot -124:sc= 2.28 USER MOD Set 2.4: A 38 CYS SG : rot 140:sc= -0.811! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 143 N VAL A 13 3.804 6.655 7.315 1.00 0.00 N ATOM 144 CA VAL A 13 3.844 5.201 7.209 1.00 0.00 C ATOM 145 C VAL A 13 4.842 4.755 6.146 1.00 0.00 C ATOM 146 O VAL A 13 5.151 5.500 5.217 1.00 0.00 O ATOM 147 CB VAL A 13 2.456 4.625 6.868 1.00 0.00 C ATOM 148 CG1 VAL A 13 2.060 4.992 5.446 1.00 0.00 C ATOM 149 CG2 VAL A 13 2.444 3.116 7.061 1.00 0.00 C ATOM 0 HA VAL A 13 4.158 4.821 8.181 1.00 0.00 H new ATOM 0 HB VAL A 13 1.724 5.061 7.547 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.077 4.577 5.223 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.027 6.077 5.346 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.792 4.586 4.748 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.456 2.726 6.816 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.187 2.660 6.407 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.680 2.880 8.099 1.00 0.00 H new ATOM 159 N VAL A 14 5.343 3.532 6.290 1.00 0.00 N ATOM 160 CA VAL A 14 6.306 2.984 5.341 1.00 0.00 C ATOM 161 C VAL A 14 5.774 1.712 4.691 1.00 0.00 C ATOM 162 O VAL A 14 4.896 1.043 5.237 1.00 0.00 O ATOM 163 CB VAL A 14 7.652 2.675 6.023 1.00 0.00 C ATOM 164 CG1 VAL A 14 8.271 3.947 6.584 1.00 0.00 C ATOM 165 CG2 VAL A 14 7.468 1.634 7.117 1.00 0.00 C ATOM 0 H VAL A 14 5.098 2.902 7.054 1.00 0.00 H new ATOM 0 HA VAL A 14 6.462 3.743 4.574 1.00 0.00 H new ATOM 0 HB VAL A 14 8.333 2.267 5.276 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.221 3.709 7.062 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.440 4.657 5.775 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.596 4.387 7.318 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.429 1.428 7.588 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.771 2.012 7.865 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.072 0.716 6.683 1.00 0.00 H new ATOM 175 N CYS A 15 6.312 1.382 3.522 1.00 0.00 N ATOM 176 CA CYS A 15 5.893 0.189 2.796 1.00 0.00 C ATOM 177 C CYS A 15 5.732 -0.996 3.744 1.00 0.00 C ATOM 178 O CYS A 15 6.651 -1.341 4.486 1.00 0.00 O ATOM 179 CB CYS A 15 6.909 -0.152 1.704 1.00 0.00 C ATOM 180 SG CYS A 15 6.305 -1.355 0.477 1.00 0.00 S ATOM 0 H CYS A 15 7.040 1.924 3.057 1.00 0.00 H new ATOM 0 HA CYS A 15 4.928 0.396 2.333 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.194 0.765 1.188 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.810 -0.548 2.172 1.00 0.00 H new ATOM 0 HG CYS A 15 6.956 -1.202 -0.638 1.00 0.00 H new ATOM 185 N VAL A 16 4.556 -1.616 3.712 1.00 0.00 N ATOM 186 CA VAL A 16 4.274 -2.763 4.567 1.00 0.00 C ATOM 187 C VAL A 16 4.969 -4.017 4.050 1.00 0.00 C ATOM 188 O VAL A 16 4.676 -5.129 4.491 1.00 0.00 O ATOM 189 CB VAL A 16 2.761 -3.032 4.664 1.00 0.00 C ATOM 190 CG1 VAL A 16 2.057 -1.877 5.360 1.00 0.00 C ATOM 191 CG2 VAL A 16 2.172 -3.270 3.282 1.00 0.00 C ATOM 0 H VAL A 16 3.784 -1.343 3.104 1.00 0.00 H new ATOM 0 HA VAL A 16 4.657 -2.521 5.558 1.00 0.00 H new ATOM 0 HB VAL A 16 2.608 -3.932 5.259 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.989 -2.085 5.419 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.460 -1.758 6.366 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.217 -0.959 4.794 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.102 -3.458 3.370 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.336 -2.390 2.660 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.656 -4.133 2.824 1.00 0.00 H new ATOM 201 N ILE A 17 5.893 -3.832 3.113 1.00 0.00 N ATOM 202 CA ILE A 17 6.631 -4.949 2.537 1.00 0.00 C ATOM 203 C ILE A 17 8.133 -4.779 2.743 1.00 0.00 C ATOM 204 O ILE A 17 8.801 -5.665 3.276 1.00 0.00 O ATOM 205 CB ILE A 17 6.345 -5.096 1.031 1.00 0.00 C ATOM 206 CG1 ILE A 17 4.838 -5.056 0.770 1.00 0.00 C ATOM 207 CG2 ILE A 17 6.945 -6.391 0.502 1.00 0.00 C ATOM 208 CD1 ILE A 17 4.098 -6.260 1.311 1.00 0.00 C ATOM 0 H ILE A 17 6.148 -2.919 2.737 1.00 0.00 H new ATOM 0 HA ILE A 17 6.295 -5.849 3.052 1.00 0.00 H new ATOM 0 HB ILE A 17 6.809 -4.262 0.505 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.424 -4.153 1.219 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.665 -4.986 -0.304 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.735 -6.481 -0.564 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.024 -6.383 0.660 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.507 -7.238 1.031 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.035 -6.163 1.090 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.485 -7.165 0.844 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.240 -6.320 2.390 1.00 0.00 H new ATOM 220 N CYS A 18 8.657 -3.635 2.317 1.00 0.00 N ATOM 221 CA CYS A 18 10.080 -3.347 2.455 1.00 0.00 C ATOM 222 C CYS A 18 10.312 -2.226 3.464 1.00 0.00 C ATOM 223 O CYS A 18 11.445 -1.970 3.875 1.00 0.00 O ATOM 224 CB CYS A 18 10.677 -2.961 1.101 1.00 0.00 C ATOM 225 SG CYS A 18 10.020 -1.408 0.413 1.00 0.00 S ATOM 0 H CYS A 18 8.118 -2.892 1.873 1.00 0.00 H new ATOM 0 HA CYS A 18 10.574 -4.248 2.819 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.758 -2.871 1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.492 -3.767 0.391 1.00 0.00 H new ATOM 0 HG CYS A 18 8.723 -1.474 0.355 1.00 0.00 H new ATOM 230 N LEU A 19 9.233 -1.560 3.860 1.00 0.00 N ATOM 231 CA LEU A 19 9.318 -0.466 4.821 1.00 0.00 C ATOM 232 C LEU A 19 10.150 0.684 4.264 1.00 0.00 C ATOM 233 O LEU A 19 11.117 1.121 4.887 1.00 0.00 O ATOM 234 CB LEU A 19 9.926 -0.961 6.135 1.00 0.00 C ATOM 235 CG LEU A 19 9.055 -1.907 6.963 1.00 0.00 C ATOM 236 CD1 LEU A 19 9.109 -3.317 6.395 1.00 0.00 C ATOM 237 CD2 LEU A 19 9.496 -1.900 8.419 1.00 0.00 C ATOM 0 H LEU A 19 8.288 -1.759 3.530 1.00 0.00 H new ATOM 0 HA LEU A 19 8.308 -0.102 5.010 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.865 -1.467 5.910 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.170 -0.094 6.748 1.00 0.00 H new ATOM 0 HG LEU A 19 8.024 -1.557 6.914 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.483 -3.976 6.997 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.745 -3.310 5.368 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.138 -3.677 6.413 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.865 -2.579 8.993 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.534 -2.225 8.486 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.405 -0.891 8.822 1.00 0.00 H new ATOM 249 N GLU A 20 9.765 1.172 3.089 1.00 0.00 N ATOM 250 CA GLU A 20 10.475 2.273 2.450 1.00 0.00 C ATOM 251 C GLU A 20 9.500 3.341 1.963 1.00 0.00 C ATOM 252 O GLU A 20 8.320 3.066 1.743 1.00 0.00 O ATOM 253 CB GLU A 20 11.311 1.757 1.276 1.00 0.00 C ATOM 254 CG GLU A 20 12.342 0.715 1.675 1.00 0.00 C ATOM 255 CD GLU A 20 13.318 0.403 0.558 1.00 0.00 C ATOM 256 OE1 GLU A 20 12.888 0.373 -0.614 1.00 0.00 O ATOM 257 OE2 GLU A 20 14.512 0.187 0.854 1.00 0.00 O ATOM 0 H GLU A 20 8.966 0.822 2.561 1.00 0.00 H new ATOM 0 HA GLU A 20 11.138 2.722 3.190 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.645 1.329 0.527 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.820 2.598 0.806 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.893 1.070 2.546 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.831 -0.201 1.973 1.00 0.00 H new ATOM 264 N LYS A 21 10.000 4.560 1.797 1.00 0.00 N ATOM 265 CA LYS A 21 9.175 5.670 1.336 1.00 0.00 C ATOM 266 C LYS A 21 8.256 5.230 0.201 1.00 0.00 C ATOM 267 O LYS A 21 8.673 5.093 -0.950 1.00 0.00 O ATOM 268 CB LYS A 21 10.059 6.830 0.870 1.00 0.00 C ATOM 269 CG LYS A 21 9.298 7.911 0.122 1.00 0.00 C ATOM 270 CD LYS A 21 10.237 8.970 -0.434 1.00 0.00 C ATOM 271 CE LYS A 21 9.549 9.828 -1.484 1.00 0.00 C ATOM 272 NZ LYS A 21 8.625 10.822 -0.871 1.00 0.00 N ATOM 0 H LYS A 21 10.974 4.805 1.975 1.00 0.00 H new ATOM 0 HA LYS A 21 8.558 6.003 2.171 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.547 7.275 1.737 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.847 6.440 0.226 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.732 7.461 -0.693 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.576 8.379 0.791 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.594 9.603 0.378 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.112 8.489 -0.872 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.301 10.349 -2.077 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.992 9.188 -2.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.176 11.387 -1.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.892 10.325 -0.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.161 11.450 -0.238 1.00 0.00 H new ATOM 286 N PRO A 22 6.975 5.005 0.529 1.00 0.00 N ATOM 287 CA PRO A 22 5.970 4.580 -0.450 1.00 0.00 C ATOM 288 C PRO A 22 5.624 5.684 -1.443 1.00 0.00 C ATOM 289 O PRO A 22 5.230 6.783 -1.053 1.00 0.00 O ATOM 290 CB PRO A 22 4.755 4.238 0.415 1.00 0.00 C ATOM 291 CG PRO A 22 4.926 5.056 1.649 1.00 0.00 C ATOM 292 CD PRO A 22 6.409 5.150 1.881 1.00 0.00 C ATOM 0 HA PRO A 22 6.322 3.749 -1.061 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.824 4.482 -0.096 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.721 3.174 0.647 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.487 6.046 1.525 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.427 4.590 2.499 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.686 6.103 2.333 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.762 4.366 2.551 1.00 0.00 H new ATOM 300 N LYS A 23 5.773 5.385 -2.729 1.00 0.00 N ATOM 301 CA LYS A 23 5.475 6.351 -3.779 1.00 0.00 C ATOM 302 C LYS A 23 3.978 6.393 -4.070 1.00 0.00 C ATOM 303 O LYS A 23 3.413 7.460 -4.312 1.00 0.00 O ATOM 304 CB LYS A 23 6.244 6.002 -5.055 1.00 0.00 C ATOM 305 CG LYS A 23 7.711 6.392 -5.007 1.00 0.00 C ATOM 306 CD LYS A 23 8.301 6.517 -6.402 1.00 0.00 C ATOM 307 CE LYS A 23 8.849 5.187 -6.896 1.00 0.00 C ATOM 308 NZ LYS A 23 9.722 5.357 -8.091 1.00 0.00 N ATOM 0 H LYS A 23 6.099 4.480 -3.069 1.00 0.00 H new ATOM 0 HA LYS A 23 5.788 7.336 -3.432 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.168 4.929 -5.233 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.772 6.500 -5.902 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.819 7.339 -4.479 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.268 5.646 -4.441 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.536 6.875 -7.091 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.098 7.261 -6.396 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.416 4.708 -6.097 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.021 4.522 -7.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.076 4.428 -8.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.175 5.791 -8.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.526 5.971 -7.849 1.00 0.00 H new ATOM 322 N TYR A 24 3.342 5.228 -4.045 1.00 0.00 N ATOM 323 CA TYR A 24 1.911 5.132 -4.307 1.00 0.00 C ATOM 324 C TYR A 24 1.224 4.254 -3.265 1.00 0.00 C ATOM 325 O TYR A 24 1.882 3.618 -2.442 1.00 0.00 O ATOM 326 CB TYR A 24 1.664 4.568 -5.707 1.00 0.00 C ATOM 327 CG TYR A 24 2.696 5.001 -6.725 1.00 0.00 C ATOM 328 CD1 TYR A 24 3.971 4.449 -6.728 1.00 0.00 C ATOM 329 CD2 TYR A 24 2.396 5.962 -7.682 1.00 0.00 C ATOM 330 CE1 TYR A 24 4.917 4.842 -7.655 1.00 0.00 C ATOM 331 CE2 TYR A 24 3.335 6.360 -8.613 1.00 0.00 C ATOM 332 CZ TYR A 24 4.594 5.797 -8.596 1.00 0.00 C ATOM 333 OH TYR A 24 5.532 6.192 -9.522 1.00 0.00 O ATOM 0 H TYR A 24 3.795 4.336 -3.846 1.00 0.00 H new ATOM 0 HA TYR A 24 1.489 6.135 -4.247 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.652 3.479 -5.654 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.677 4.881 -6.047 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.227 3.700 -5.993 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.411 6.406 -7.698 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.904 4.404 -7.643 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.085 7.108 -9.351 1.00 0.00 H new ATOM 0 HH TYR A 24 5.143 6.871 -10.113 1.00 0.00 H new ATOM 343 N ARG A 25 -0.104 4.226 -3.308 1.00 0.00 N ATOM 344 CA ARG A 25 -0.882 3.428 -2.368 1.00 0.00 C ATOM 345 C ARG A 25 -1.987 2.662 -3.090 1.00 0.00 C ATOM 346 O ARG A 25 -2.579 3.159 -4.048 1.00 0.00 O ATOM 347 CB ARG A 25 -1.491 4.324 -1.288 1.00 0.00 C ATOM 348 CG ARG A 25 -0.486 4.796 -0.250 1.00 0.00 C ATOM 349 CD ARG A 25 -1.175 5.462 0.931 1.00 0.00 C ATOM 350 NE ARG A 25 -1.469 4.511 2.000 1.00 0.00 N ATOM 351 CZ ARG A 25 -1.931 4.867 3.194 1.00 0.00 C ATOM 352 NH1 ARG A 25 -2.150 6.145 3.469 1.00 0.00 N ATOM 353 NH2 ARG A 25 -2.174 3.943 4.115 1.00 0.00 N ATOM 0 H ARG A 25 -0.664 4.747 -3.984 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.211 2.709 -1.899 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.945 5.193 -1.763 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.291 3.781 -0.786 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.101 3.948 0.101 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.210 5.498 -0.709 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.540 6.259 1.319 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.101 5.928 0.595 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.311 3.519 1.820 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.964 6.858 2.763 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.505 6.416 4.386 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.006 2.959 3.907 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.529 4.217 5.031 1.00 0.00 H new ATOM 367 N CYS A 26 -2.258 1.447 -2.624 1.00 0.00 N ATOM 368 CA CYS A 26 -3.290 0.610 -3.225 1.00 0.00 C ATOM 369 C CYS A 26 -4.594 1.386 -3.385 1.00 0.00 C ATOM 370 O CYS A 26 -5.122 1.964 -2.435 1.00 0.00 O ATOM 371 CB CYS A 26 -3.526 -0.636 -2.370 1.00 0.00 C ATOM 372 SG CYS A 26 -4.648 -1.856 -3.128 1.00 0.00 S ATOM 0 H CYS A 26 -1.777 1.020 -1.832 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.946 0.304 -4.213 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.567 -1.114 -2.171 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.935 -0.331 -1.407 1.00 0.00 H new ATOM 0 HG CYS A 26 -4.047 -2.440 -4.122 1.00 0.00 H new ATOM 377 N PRO A 27 -5.127 1.399 -4.616 1.00 0.00 N ATOM 378 CA PRO A 27 -6.376 2.098 -4.930 1.00 0.00 C ATOM 379 C PRO A 27 -7.592 1.424 -4.305 1.00 0.00 C ATOM 380 O PRO A 27 -8.732 1.783 -4.598 1.00 0.00 O ATOM 381 CB PRO A 27 -6.450 2.024 -6.458 1.00 0.00 C ATOM 382 CG PRO A 27 -5.651 0.819 -6.817 1.00 0.00 C ATOM 383 CD PRO A 27 -4.551 0.731 -5.795 1.00 0.00 C ATOM 0 HA PRO A 27 -6.383 3.115 -4.538 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.481 1.932 -6.801 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -6.040 2.923 -6.918 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -6.270 -0.078 -6.802 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.242 0.908 -7.824 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -4.284 -0.304 -5.580 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -3.644 1.230 -6.137 1.00 0.00 H new ATOM 391 N ALA A 28 -7.341 0.444 -3.442 1.00 0.00 N ATOM 392 CA ALA A 28 -8.415 -0.279 -2.774 1.00 0.00 C ATOM 393 C ALA A 28 -8.331 -0.111 -1.260 1.00 0.00 C ATOM 394 O ALA A 28 -9.160 0.569 -0.654 1.00 0.00 O ATOM 395 CB ALA A 28 -8.371 -1.753 -3.146 1.00 0.00 C ATOM 0 H ALA A 28 -6.403 0.133 -3.190 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.364 0.140 -3.108 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.179 -2.280 -2.639 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.488 -1.860 -4.224 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.414 -2.177 -2.841 1.00 0.00 H new ATOM 401 N CYS A 29 -7.326 -0.734 -0.655 1.00 0.00 N ATOM 402 CA CYS A 29 -7.134 -0.655 0.788 1.00 0.00 C ATOM 403 C CYS A 29 -6.348 0.598 1.164 1.00 0.00 C ATOM 404 O CYS A 29 -6.410 1.063 2.302 1.00 0.00 O ATOM 405 CB CYS A 29 -6.404 -1.900 1.295 1.00 0.00 C ATOM 406 SG CYS A 29 -4.862 -2.274 0.400 1.00 0.00 S ATOM 0 H CYS A 29 -6.631 -1.300 -1.142 1.00 0.00 H new ATOM 0 HA CYS A 29 -8.116 -0.601 1.258 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.175 -1.768 2.352 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -7.073 -2.757 1.218 1.00 0.00 H new ATOM 0 HG CYS A 29 -5.082 -2.231 -0.881 1.00 0.00 H new ATOM 411 N ARG A 30 -5.610 1.139 0.200 1.00 0.00 N ATOM 412 CA ARG A 30 -4.812 2.337 0.430 1.00 0.00 C ATOM 413 C ARG A 30 -3.590 2.019 1.287 1.00 0.00 C ATOM 414 O ARG A 30 -3.324 2.696 2.281 1.00 0.00 O ATOM 415 CB ARG A 30 -5.657 3.417 1.107 1.00 0.00 C ATOM 416 CG ARG A 30 -7.018 3.620 0.460 1.00 0.00 C ATOM 417 CD ARG A 30 -6.890 4.247 -0.920 1.00 0.00 C ATOM 418 NE ARG A 30 -8.073 5.024 -1.279 1.00 0.00 N ATOM 419 CZ ARG A 30 -8.066 5.998 -2.182 1.00 0.00 C ATOM 420 NH1 ARG A 30 -6.944 6.312 -2.814 1.00 0.00 N ATOM 421 NH2 ARG A 30 -9.184 6.660 -2.455 1.00 0.00 N ATOM 0 H ARG A 30 -5.548 0.767 -0.748 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.470 2.707 -0.537 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.798 3.152 2.155 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.110 4.360 1.087 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.531 2.661 0.379 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.633 4.258 1.095 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.011 4.892 -0.945 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.732 3.463 -1.661 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.953 4.807 -0.811 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.083 5.805 -2.607 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.941 7.060 -3.507 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.049 6.421 -1.971 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.177 7.408 -3.149 1.00 0.00 H new ATOM 435 N VAL A 31 -2.852 0.986 0.897 1.00 0.00 N ATOM 436 CA VAL A 31 -1.658 0.579 1.629 1.00 0.00 C ATOM 437 C VAL A 31 -0.402 1.184 1.012 1.00 0.00 C ATOM 438 O VAL A 31 -0.295 1.349 -0.204 1.00 0.00 O ATOM 439 CB VAL A 31 -1.514 -0.954 1.660 1.00 0.00 C ATOM 440 CG1 VAL A 31 -2.627 -1.578 2.490 1.00 0.00 C ATOM 441 CG2 VAL A 31 -1.511 -1.518 0.247 1.00 0.00 C ATOM 0 H VAL A 31 -3.059 0.415 0.078 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.772 0.947 2.649 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.561 -1.203 2.127 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.509 -2.662 2.501 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.577 -1.197 3.510 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.593 -1.322 2.054 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.408 -2.602 0.288 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.447 -1.261 -0.249 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.676 -1.096 -0.312 1.00 0.00 H new ATOM 451 N PRO A 32 0.574 1.522 1.868 1.00 0.00 N ATOM 452 CA PRO A 32 1.842 2.113 1.429 1.00 0.00 C ATOM 453 C PRO A 32 2.715 1.117 0.674 1.00 0.00 C ATOM 454 O PRO A 32 3.097 0.078 1.213 1.00 0.00 O ATOM 455 CB PRO A 32 2.513 2.525 2.742 1.00 0.00 C ATOM 456 CG PRO A 32 1.928 1.618 3.768 1.00 0.00 C ATOM 457 CD PRO A 32 0.515 1.353 3.329 1.00 0.00 C ATOM 0 HA PRO A 32 1.689 2.939 0.735 1.00 0.00 H new ATOM 0 HB2 PRO A 32 3.596 2.412 2.685 1.00 0.00 H new ATOM 0 HB3 PRO A 32 2.313 3.570 2.978 1.00 0.00 H new ATOM 0 HG2 PRO A 32 2.496 0.690 3.838 1.00 0.00 H new ATOM 0 HG3 PRO A 32 1.950 2.080 4.755 1.00 0.00 H new ATOM 0 HD2 PRO A 32 0.190 0.350 3.605 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -0.186 2.052 3.786 1.00 0.00 H new ATOM 465 N TYR A 33 3.028 1.440 -0.576 1.00 0.00 N ATOM 466 CA TYR A 33 3.855 0.573 -1.405 1.00 0.00 C ATOM 467 C TYR A 33 4.737 1.393 -2.342 1.00 0.00 C ATOM 468 O TYR A 33 4.271 2.332 -2.989 1.00 0.00 O ATOM 469 CB TYR A 33 2.977 -0.380 -2.218 1.00 0.00 C ATOM 470 CG TYR A 33 2.601 0.157 -3.581 1.00 0.00 C ATOM 471 CD1 TYR A 33 3.569 0.378 -4.553 1.00 0.00 C ATOM 472 CD2 TYR A 33 1.278 0.442 -3.896 1.00 0.00 C ATOM 473 CE1 TYR A 33 3.230 0.869 -5.799 1.00 0.00 C ATOM 474 CE2 TYR A 33 0.930 0.932 -5.140 1.00 0.00 C ATOM 475 CZ TYR A 33 1.910 1.144 -6.088 1.00 0.00 C ATOM 476 OH TYR A 33 1.568 1.632 -7.329 1.00 0.00 O ATOM 0 H TYR A 33 2.721 2.297 -1.037 1.00 0.00 H new ATOM 0 HA TYR A 33 4.499 -0.009 -0.746 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.502 -1.327 -2.342 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.067 -0.591 -1.656 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.604 0.162 -4.331 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.509 0.278 -3.156 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.995 1.037 -6.543 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.103 1.148 -5.369 1.00 0.00 H new ATOM 0 HH TYR A 33 0.599 1.772 -7.370 1.00 0.00 H new ATOM 486 N CYS A 34 6.014 1.032 -2.410 1.00 0.00 N ATOM 487 CA CYS A 34 6.963 1.732 -3.267 1.00 0.00 C ATOM 488 C CYS A 34 6.637 1.504 -4.740 1.00 0.00 C ATOM 489 O CYS A 34 6.220 2.424 -5.444 1.00 0.00 O ATOM 490 CB CYS A 34 8.389 1.266 -2.971 1.00 0.00 C ATOM 491 SG CYS A 34 8.543 -0.528 -2.695 1.00 0.00 S ATOM 0 H CYS A 34 6.416 0.258 -1.881 1.00 0.00 H new ATOM 0 HA CYS A 34 6.885 2.799 -3.057 1.00 0.00 H new ATOM 0 HB2 CYS A 34 9.033 1.551 -3.803 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.756 1.791 -2.089 1.00 0.00 H new ATOM 0 HG CYS A 34 9.093 -0.743 -1.537 1.00 0.00 H new ATOM 496 N SER A 35 6.829 0.272 -5.199 1.00 0.00 N ATOM 497 CA SER A 35 6.559 -0.077 -6.589 1.00 0.00 C ATOM 498 C SER A 35 5.461 -1.132 -6.681 1.00 0.00 C ATOM 499 O SER A 35 4.892 -1.543 -5.669 1.00 0.00 O ATOM 500 CB SER A 35 7.832 -0.589 -7.265 1.00 0.00 C ATOM 501 OG SER A 35 8.794 0.444 -7.391 1.00 0.00 O ATOM 0 H SER A 35 7.171 -0.502 -4.629 1.00 0.00 H new ATOM 0 HA SER A 35 6.219 0.822 -7.104 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.250 -1.411 -6.684 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.589 -0.986 -8.251 1.00 0.00 H new ATOM 0 HG SER A 35 9.599 0.091 -7.824 1.00 0.00 H new ATOM 507 N VAL A 36 5.167 -1.567 -7.902 1.00 0.00 N ATOM 508 CA VAL A 36 4.138 -2.575 -8.128 1.00 0.00 C ATOM 509 C VAL A 36 4.503 -3.893 -7.455 1.00 0.00 C ATOM 510 O VAL A 36 3.663 -4.533 -6.822 1.00 0.00 O ATOM 511 CB VAL A 36 3.917 -2.824 -9.632 1.00 0.00 C ATOM 512 CG1 VAL A 36 2.855 -3.891 -9.846 1.00 0.00 C ATOM 513 CG2 VAL A 36 3.534 -1.530 -10.335 1.00 0.00 C ATOM 0 H VAL A 36 5.627 -1.237 -8.750 1.00 0.00 H new ATOM 0 HA VAL A 36 3.216 -2.190 -7.691 1.00 0.00 H new ATOM 0 HB VAL A 36 4.851 -3.183 -10.065 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.712 -4.053 -10.914 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.175 -4.822 -9.377 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.916 -3.564 -9.400 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.382 -1.724 -11.397 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.613 -1.139 -9.902 1.00 0.00 H new ATOM 0 HG23 VAL A 36 4.332 -0.798 -10.211 1.00 0.00 H new ATOM 523 N VAL A 37 5.763 -4.294 -7.595 1.00 0.00 N ATOM 524 CA VAL A 37 6.240 -5.536 -6.998 1.00 0.00 C ATOM 525 C VAL A 37 5.690 -5.716 -5.588 1.00 0.00 C ATOM 526 O VAL A 37 4.871 -6.600 -5.337 1.00 0.00 O ATOM 527 CB VAL A 37 7.779 -5.579 -6.946 1.00 0.00 C ATOM 528 CG1 VAL A 37 8.256 -6.864 -6.289 1.00 0.00 C ATOM 529 CG2 VAL A 37 8.363 -5.436 -8.344 1.00 0.00 C ATOM 0 H VAL A 37 6.471 -3.777 -8.116 1.00 0.00 H new ATOM 0 HA VAL A 37 5.882 -6.348 -7.630 1.00 0.00 H new ATOM 0 HB VAL A 37 8.128 -4.741 -6.343 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.346 -6.876 -6.262 1.00 0.00 H new ATOM 0 HG12 VAL A 37 7.867 -6.919 -5.272 1.00 0.00 H new ATOM 0 HG13 VAL A 37 7.898 -7.720 -6.861 1.00 0.00 H new ATOM 0 HG21 VAL A 37 9.451 -5.468 -8.289 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.007 -6.252 -8.972 1.00 0.00 H new ATOM 0 HG23 VAL A 37 8.050 -4.484 -8.774 1.00 0.00 H new ATOM 539 N CYS A 38 6.145 -4.870 -4.669 1.00 0.00 N ATOM 540 CA CYS A 38 5.699 -4.934 -3.283 1.00 0.00 C ATOM 541 C CYS A 38 4.178 -5.033 -3.205 1.00 0.00 C ATOM 542 O CYS A 38 3.633 -5.709 -2.331 1.00 0.00 O ATOM 543 CB CYS A 38 6.181 -3.702 -2.513 1.00 0.00 C ATOM 544 SG CYS A 38 7.849 -3.875 -1.802 1.00 0.00 S ATOM 0 H CYS A 38 6.823 -4.132 -4.860 1.00 0.00 H new ATOM 0 HA CYS A 38 6.128 -5.828 -2.830 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.170 -2.842 -3.182 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.475 -3.490 -1.710 1.00 0.00 H new ATOM 0 HG CYS A 38 8.498 -2.757 -1.940 1.00 0.00 H new ATOM 549 N PHE A 39 3.498 -4.356 -4.124 1.00 0.00 N ATOM 550 CA PHE A 39 2.041 -4.367 -4.159 1.00 0.00 C ATOM 551 C PHE A 39 1.518 -5.720 -4.633 1.00 0.00 C ATOM 552 O PHE A 39 0.464 -6.179 -4.193 1.00 0.00 O ATOM 553 CB PHE A 39 1.523 -3.258 -5.077 1.00 0.00 C ATOM 554 CG PHE A 39 0.063 -3.385 -5.407 1.00 0.00 C ATOM 555 CD1 PHE A 39 -0.882 -3.486 -4.399 1.00 0.00 C ATOM 556 CD2 PHE A 39 -0.363 -3.404 -6.725 1.00 0.00 C ATOM 557 CE1 PHE A 39 -2.226 -3.602 -4.699 1.00 0.00 C ATOM 558 CE2 PHE A 39 -1.706 -3.520 -7.031 1.00 0.00 C ATOM 559 CZ PHE A 39 -2.639 -3.621 -6.017 1.00 0.00 C ATOM 0 H PHE A 39 3.933 -3.793 -4.855 1.00 0.00 H new ATOM 0 HA PHE A 39 1.677 -4.191 -3.147 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.697 -2.293 -4.601 1.00 0.00 H new ATOM 0 HB3 PHE A 39 2.098 -3.265 -6.003 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.565 -3.474 -3.367 1.00 0.00 H new ATOM 0 HD2 PHE A 39 0.362 -3.327 -7.522 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -2.953 -3.678 -3.904 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.026 -3.532 -8.062 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.688 -3.715 -6.254 1.00 0.00 H new ATOM 569 N ARG A 40 2.263 -6.353 -5.534 1.00 0.00 N ATOM 570 CA ARG A 40 1.876 -7.652 -6.070 1.00 0.00 C ATOM 571 C ARG A 40 1.633 -8.654 -4.944 1.00 0.00 C ATOM 572 O ARG A 40 0.513 -9.125 -4.749 1.00 0.00 O ATOM 573 CB ARG A 40 2.957 -8.181 -7.014 1.00 0.00 C ATOM 574 CG ARG A 40 3.139 -7.337 -8.265 1.00 0.00 C ATOM 575 CD ARG A 40 4.051 -8.022 -9.271 1.00 0.00 C ATOM 576 NE ARG A 40 3.978 -7.398 -10.589 1.00 0.00 N ATOM 577 CZ ARG A 40 3.057 -7.703 -11.497 1.00 0.00 C ATOM 578 NH1 ARG A 40 2.137 -8.619 -11.230 1.00 0.00 N ATOM 579 NH2 ARG A 40 3.056 -7.091 -12.674 1.00 0.00 N ATOM 0 H ARG A 40 3.138 -5.987 -5.908 1.00 0.00 H new ATOM 0 HA ARG A 40 0.948 -7.525 -6.627 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.904 -8.229 -6.477 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.705 -9.200 -7.307 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.168 -7.148 -8.722 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.558 -6.368 -7.994 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.079 -7.988 -8.910 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.776 -9.074 -9.352 1.00 0.00 H new ATOM 0 HE ARG A 40 4.672 -6.689 -10.826 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.135 -9.091 -10.326 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.431 -8.851 -11.929 1.00 0.00 H new ATOM 0 HH21 ARG A 40 3.763 -6.386 -12.883 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.349 -7.326 -13.370 1.00 0.00 H new ATOM 593 N LYS A 41 2.691 -8.975 -4.207 1.00 0.00 N ATOM 594 CA LYS A 41 2.594 -9.919 -3.101 1.00 0.00 C ATOM 595 C LYS A 41 1.425 -9.569 -2.186 1.00 0.00 C ATOM 596 O LYS A 41 0.759 -10.453 -1.646 1.00 0.00 O ATOM 597 CB LYS A 41 3.898 -9.932 -2.299 1.00 0.00 C ATOM 598 CG LYS A 41 5.124 -10.251 -3.136 1.00 0.00 C ATOM 599 CD LYS A 41 6.397 -9.751 -2.473 1.00 0.00 C ATOM 600 CE LYS A 41 6.756 -10.587 -1.254 1.00 0.00 C ATOM 601 NZ LYS A 41 8.212 -10.522 -0.947 1.00 0.00 N ATOM 0 H LYS A 41 3.626 -8.595 -4.356 1.00 0.00 H new ATOM 0 HA LYS A 41 2.421 -10.911 -3.518 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.034 -8.959 -1.827 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.815 -10.666 -1.498 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.191 -11.328 -3.289 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.022 -9.795 -4.121 1.00 0.00 H new ATOM 0 HD2 LYS A 41 7.218 -9.780 -3.190 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.269 -8.710 -2.177 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.187 -10.237 -0.393 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.467 -11.624 -1.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.417 -11.104 -0.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.754 -10.880 -1.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.483 -9.536 -0.757 1.00 0.00 H new ATOM 615 N HIS A 42 1.180 -8.273 -2.017 1.00 0.00 N ATOM 616 CA HIS A 42 0.089 -7.806 -1.168 1.00 0.00 C ATOM 617 C HIS A 42 -1.263 -8.127 -1.797 1.00 0.00 C ATOM 618 O HIS A 42 -2.169 -8.625 -1.128 1.00 0.00 O ATOM 619 CB HIS A 42 0.210 -6.301 -0.929 1.00 0.00 C ATOM 620 CG HIS A 42 -1.111 -5.604 -0.819 1.00 0.00 C ATOM 621 ND1 HIS A 42 -1.762 -5.411 0.381 1.00 0.00 N ATOM 622 CD2 HIS A 42 -1.903 -5.051 -1.767 1.00 0.00 C ATOM 623 CE1 HIS A 42 -2.898 -4.772 0.166 1.00 0.00 C ATOM 624 NE2 HIS A 42 -3.007 -4.541 -1.130 1.00 0.00 N ATOM 0 H HIS A 42 1.721 -7.528 -2.456 1.00 0.00 H new ATOM 0 HA HIS A 42 0.157 -8.324 -0.212 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.778 -6.131 -0.015 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.779 -5.856 -1.745 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.703 -5.017 -2.828 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.615 -4.487 0.921 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -3.785 -4.062 -1.584 1.00 0.00 H new ATOM 632 N LYS A 43 -1.394 -7.836 -3.087 1.00 0.00 N ATOM 633 CA LYS A 43 -2.636 -8.093 -3.808 1.00 0.00 C ATOM 634 C LYS A 43 -3.154 -9.497 -3.514 1.00 0.00 C ATOM 635 O LYS A 43 -4.356 -9.702 -3.348 1.00 0.00 O ATOM 636 CB LYS A 43 -2.421 -7.922 -5.313 1.00 0.00 C ATOM 637 CG LYS A 43 -3.694 -7.605 -6.077 1.00 0.00 C ATOM 638 CD LYS A 43 -3.402 -6.821 -7.346 1.00 0.00 C ATOM 639 CE LYS A 43 -4.512 -6.989 -8.372 1.00 0.00 C ATOM 640 NZ LYS A 43 -4.503 -5.895 -9.383 1.00 0.00 N ATOM 0 H LYS A 43 -0.655 -7.422 -3.655 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.380 -7.372 -3.470 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.699 -7.123 -5.480 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.984 -8.836 -5.715 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -4.207 -8.532 -6.331 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -4.368 -7.031 -5.441 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -3.286 -5.765 -7.104 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -2.457 -7.156 -7.773 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.399 -7.949 -8.875 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -5.476 -7.006 -7.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.274 -6.046 -10.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.636 -4.980 -8.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.592 -5.894 -9.886 1.00 0.00 H new ATOM 654 N GLU A 44 -2.240 -10.460 -3.450 1.00 0.00 N ATOM 655 CA GLU A 44 -2.607 -11.844 -3.175 1.00 0.00 C ATOM 656 C GLU A 44 -3.536 -11.932 -1.968 1.00 0.00 C ATOM 657 O GLU A 44 -4.441 -12.765 -1.929 1.00 0.00 O ATOM 658 CB GLU A 44 -1.354 -12.688 -2.930 1.00 0.00 C ATOM 659 CG GLU A 44 -1.005 -12.846 -1.460 1.00 0.00 C ATOM 660 CD GLU A 44 0.156 -13.796 -1.235 1.00 0.00 C ATOM 661 OE1 GLU A 44 1.300 -13.424 -1.569 1.00 0.00 O ATOM 662 OE2 GLU A 44 -0.081 -14.911 -0.725 1.00 0.00 O ATOM 0 H GLU A 44 -1.241 -10.307 -3.585 1.00 0.00 H new ATOM 0 HA GLU A 44 -3.134 -12.233 -4.046 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -1.500 -13.675 -3.368 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.511 -12.231 -3.448 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.757 -11.870 -1.042 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.879 -13.211 -0.920 1.00 0.00 H new ATOM 669 N GLN A 45 -3.305 -11.066 -0.987 1.00 0.00 N ATOM 670 CA GLN A 45 -4.120 -11.046 0.222 1.00 0.00 C ATOM 671 C GLN A 45 -4.651 -9.643 0.498 1.00 0.00 C ATOM 672 O GLN A 45 -4.936 -9.289 1.642 1.00 0.00 O ATOM 673 CB GLN A 45 -3.307 -11.541 1.419 1.00 0.00 C ATOM 674 CG GLN A 45 -3.218 -13.056 1.509 1.00 0.00 C ATOM 675 CD GLN A 45 -3.154 -13.553 2.940 1.00 0.00 C ATOM 676 OE1 GLN A 45 -2.086 -13.909 3.439 1.00 0.00 O ATOM 677 NE2 GLN A 45 -4.301 -13.579 3.609 1.00 0.00 N ATOM 0 H GLN A 45 -2.560 -10.369 -1.005 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.969 -11.712 0.068 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -2.300 -11.129 1.359 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -3.754 -11.156 2.336 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -4.083 -13.497 1.014 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -2.334 -13.397 0.970 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -5.163 -13.275 3.156 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -4.320 -13.903 4.576 1.00 0.00 H new ATOM 686 N CYS A 46 -4.780 -8.846 -0.558 1.00 0.00 N ATOM 687 CA CYS A 46 -5.275 -7.481 -0.431 1.00 0.00 C ATOM 688 C CYS A 46 -6.737 -7.471 0.006 1.00 0.00 C ATOM 689 O CYS A 46 -7.635 -7.750 -0.787 1.00 0.00 O ATOM 690 CB CYS A 46 -5.124 -6.735 -1.758 1.00 0.00 C ATOM 691 SG CYS A 46 -6.158 -5.242 -1.894 1.00 0.00 S ATOM 0 H CYS A 46 -4.548 -9.123 -1.512 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.682 -6.976 0.332 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.079 -6.453 -1.887 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.374 -7.413 -2.574 1.00 0.00 H new ATOM 0 HG CYS A 46 -5.695 -4.320 -1.104 1.00 0.00 H new