USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 357 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 327 CYS SG : rot -48:sc= -7.47! USER MOD Set 1.2: A 330 CYS SG : rot 180:sc= -1.05! USER MOD Set 1.3: A 353 CYS SG : rot -106:sc= -1.78 USER MOD Set 2.1: A 312 CYS SG : rot -143:sc= 0.924 USER MOD Set 2.2: A 315 CYS SG : rot 130:sc= 0.257 USER MOD Set 2.3: A 335 HIS : no HD1:sc= -3! C(o=-4!,f=-5.3!) USER MOD Set 2.4: A 338 CYS SG : rot 54:sc= -2.23! USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 319 ASN : amide:sc= -0.613 X(o=-0.61,f=-0.81) USER MOD Single : A 333 SER OG : rot 180:sc= -0.0268 USER MOD Single : A 334 TYR OH : rot 56:sc= 0.346 USER MOD Single : A 336 THR OG1 : rot -179:sc= -0.988! USER MOD Single : A 344 HIS : no HD1:sc= -1.29! C(o=-1.3!,f=-3.2!) USER MOD Single : A 348 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 365 THR OG1 : rot 180:sc= 0 USER MOD Single : B 366 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 367 GLN : amide:sc= -0.405 K(o=-0.41,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 311 5.596 -3.630 -4.297 1.00 0.00 N ATOM 82 CA VAL A 311 5.700 -2.147 -4.302 1.00 0.00 C ATOM 83 C VAL A 311 4.374 -1.567 -4.799 1.00 0.00 C ATOM 84 O VAL A 311 3.536 -2.278 -5.315 1.00 0.00 O ATOM 85 CB VAL A 311 6.839 -1.725 -5.229 1.00 0.00 C ATOM 86 CG1 VAL A 311 8.179 -2.108 -4.598 1.00 0.00 C ATOM 87 CG2 VAL A 311 6.693 -2.450 -6.569 1.00 0.00 C ATOM 0 HA VAL A 311 5.907 -1.777 -3.298 1.00 0.00 H new ATOM 0 HB VAL A 311 6.801 -0.647 -5.384 1.00 0.00 H new ATOM 0 HG11 VAL A 311 8.992 -1.807 -5.259 1.00 0.00 H new ATOM 0 HG12 VAL A 311 8.287 -1.603 -3.638 1.00 0.00 H new ATOM 0 HG13 VAL A 311 8.215 -3.187 -4.447 1.00 0.00 H new ATOM 0 HG21 VAL A 311 7.504 -2.152 -7.234 1.00 0.00 H new ATOM 0 HG22 VAL A 311 6.734 -3.527 -6.406 1.00 0.00 H new ATOM 0 HG23 VAL A 311 5.737 -2.188 -7.022 1.00 0.00 H new ATOM 97 N CYS A 312 4.165 -0.289 -4.644 1.00 0.00 N ATOM 98 CA CYS A 312 2.882 0.301 -5.102 1.00 0.00 C ATOM 99 C CYS A 312 2.626 -0.156 -6.534 1.00 0.00 C ATOM 100 O CYS A 312 3.332 0.206 -7.453 1.00 0.00 O ATOM 101 CB CYS A 312 2.985 1.825 -5.046 1.00 0.00 C ATOM 102 SG CYS A 312 1.622 2.583 -5.969 1.00 0.00 S ATOM 0 H CYS A 312 4.824 0.366 -4.223 1.00 0.00 H new ATOM 0 HA CYS A 312 2.060 -0.022 -4.463 1.00 0.00 H new ATOM 0 HB2 CYS A 312 2.961 2.160 -4.009 1.00 0.00 H new ATOM 0 HB3 CYS A 312 3.939 2.147 -5.463 1.00 0.00 H new ATOM 0 HG CYS A 312 2.049 3.651 -6.575 1.00 0.00 H new ATOM 107 N LEU A 313 1.622 -0.964 -6.721 1.00 0.00 N ATOM 108 CA LEU A 313 1.314 -1.471 -8.082 1.00 0.00 C ATOM 109 C LEU A 313 1.155 -0.297 -9.048 1.00 0.00 C ATOM 110 O LEU A 313 1.584 -0.354 -10.183 1.00 0.00 O ATOM 111 CB LEU A 313 0.017 -2.279 -8.022 1.00 0.00 C ATOM 112 CG LEU A 313 0.300 -3.731 -8.409 1.00 0.00 C ATOM 113 CD1 LEU A 313 1.315 -4.330 -7.435 1.00 0.00 C ATOM 114 CD2 LEU A 313 -1.001 -4.535 -8.346 1.00 0.00 C ATOM 0 H LEU A 313 0.999 -1.296 -5.985 1.00 0.00 H new ATOM 0 HA LEU A 313 2.127 -2.105 -8.436 1.00 0.00 H new ATOM 0 HB2 LEU A 313 -0.405 -2.235 -7.018 1.00 0.00 H new ATOM 0 HB3 LEU A 313 -0.723 -1.849 -8.697 1.00 0.00 H new ATOM 0 HG LEU A 313 0.703 -3.766 -9.421 1.00 0.00 H new ATOM 0 HD11 LEU A 313 1.517 -5.365 -7.711 1.00 0.00 H new ATOM 0 HD12 LEU A 313 2.241 -3.756 -7.476 1.00 0.00 H new ATOM 0 HD13 LEU A 313 0.912 -4.296 -6.423 1.00 0.00 H new ATOM 0 HD21 LEU A 313 -0.802 -5.571 -8.621 1.00 0.00 H new ATOM 0 HD22 LEU A 313 -1.402 -4.499 -7.333 1.00 0.00 H new ATOM 0 HD23 LEU A 313 -1.726 -4.108 -9.039 1.00 0.00 H new ATOM 126 N LEU A 314 0.539 0.762 -8.611 1.00 0.00 N ATOM 127 CA LEU A 314 0.349 1.933 -9.508 1.00 0.00 C ATOM 128 C LEU A 314 1.710 2.571 -9.836 1.00 0.00 C ATOM 129 O LEU A 314 1.991 2.883 -10.976 1.00 0.00 O ATOM 130 CB LEU A 314 -0.576 2.938 -8.821 1.00 0.00 C ATOM 131 CG LEU A 314 -1.875 2.230 -8.416 1.00 0.00 C ATOM 132 CD1 LEU A 314 -2.866 3.237 -7.835 1.00 0.00 C ATOM 133 CD2 LEU A 314 -2.493 1.572 -9.642 1.00 0.00 C ATOM 0 H LEU A 314 0.158 0.868 -7.671 1.00 0.00 H new ATOM 0 HA LEU A 314 -0.106 1.615 -10.446 1.00 0.00 H new ATOM 0 HB2 LEU A 314 -0.087 3.359 -7.942 1.00 0.00 H new ATOM 0 HB3 LEU A 314 -0.794 3.768 -9.493 1.00 0.00 H new ATOM 0 HG LEU A 314 -1.648 1.476 -7.662 1.00 0.00 H new ATOM 0 HD11 LEU A 314 -3.784 2.722 -7.551 1.00 0.00 H new ATOM 0 HD12 LEU A 314 -2.430 3.711 -6.956 1.00 0.00 H new ATOM 0 HD13 LEU A 314 -3.093 3.997 -8.583 1.00 0.00 H new ATOM 0 HD21 LEU A 314 -3.417 1.068 -9.358 1.00 0.00 H new ATOM 0 HD22 LEU A 314 -2.711 2.332 -10.392 1.00 0.00 H new ATOM 0 HD23 LEU A 314 -1.795 0.844 -10.055 1.00 0.00 H new ATOM 145 N CYS A 315 2.565 2.748 -8.861 1.00 0.00 N ATOM 146 CA CYS A 315 3.907 3.343 -9.154 1.00 0.00 C ATOM 147 C CYS A 315 4.893 2.217 -9.438 1.00 0.00 C ATOM 148 O CYS A 315 5.357 2.036 -10.546 1.00 0.00 O ATOM 149 CB CYS A 315 4.442 4.139 -7.960 1.00 0.00 C ATOM 150 SG CYS A 315 3.314 5.480 -7.540 1.00 0.00 S ATOM 0 H CYS A 315 2.396 2.510 -7.884 1.00 0.00 H new ATOM 0 HA CYS A 315 3.799 4.011 -10.008 1.00 0.00 H new ATOM 0 HB2 CYS A 315 4.567 3.479 -7.102 1.00 0.00 H new ATOM 0 HB3 CYS A 315 5.426 4.544 -8.197 1.00 0.00 H new ATOM 0 HG CYS A 315 3.066 5.455 -6.264 1.00 0.00 H new ATOM 155 N GLY A 316 5.233 1.477 -8.420 1.00 0.00 N ATOM 156 CA GLY A 316 6.209 0.373 -8.581 1.00 0.00 C ATOM 157 C GLY A 316 7.484 0.754 -7.834 1.00 0.00 C ATOM 158 O GLY A 316 8.424 -0.011 -7.751 1.00 0.00 O ATOM 0 H GLY A 316 4.870 1.594 -7.474 1.00 0.00 H new ATOM 0 HA2 GLY A 316 5.800 -0.557 -8.186 1.00 0.00 H new ATOM 0 HA3 GLY A 316 6.422 0.205 -9.637 1.00 0.00 H new ATOM 162 N SER A 317 7.508 1.932 -7.268 1.00 0.00 N ATOM 163 CA SER A 317 8.703 2.365 -6.497 1.00 0.00 C ATOM 164 C SER A 317 8.549 1.871 -5.062 1.00 0.00 C ATOM 165 O SER A 317 9.511 1.557 -4.396 1.00 0.00 O ATOM 166 CB SER A 317 8.797 3.891 -6.509 1.00 0.00 C ATOM 167 OG SER A 317 8.840 4.348 -7.855 1.00 0.00 O ATOM 0 H SER A 317 6.749 2.612 -7.308 1.00 0.00 H new ATOM 0 HA SER A 317 9.609 1.954 -6.942 1.00 0.00 H new ATOM 0 HB2 SER A 317 7.940 4.324 -5.993 1.00 0.00 H new ATOM 0 HB3 SER A 317 9.689 4.216 -5.974 1.00 0.00 H new ATOM 0 HG SER A 317 8.899 5.326 -7.867 1.00 0.00 H new ATOM 173 N GLY A 318 7.326 1.792 -4.601 1.00 0.00 N ATOM 174 CA GLY A 318 7.045 1.309 -3.215 1.00 0.00 C ATOM 175 C GLY A 318 8.168 1.703 -2.255 1.00 0.00 C ATOM 176 O GLY A 318 8.421 1.024 -1.281 1.00 0.00 O ATOM 0 H GLY A 318 6.496 2.047 -5.137 1.00 0.00 H new ATOM 0 HA2 GLY A 318 6.101 1.727 -2.866 1.00 0.00 H new ATOM 0 HA3 GLY A 318 6.931 0.225 -3.221 1.00 0.00 H new ATOM 180 N ASN A 319 8.841 2.788 -2.508 1.00 0.00 N ATOM 181 CA ASN A 319 9.932 3.200 -1.597 1.00 0.00 C ATOM 182 C ASN A 319 9.362 4.055 -0.467 1.00 0.00 C ATOM 183 O ASN A 319 9.946 4.160 0.591 1.00 0.00 O ATOM 184 CB ASN A 319 10.957 4.013 -2.384 1.00 0.00 C ATOM 185 CG ASN A 319 10.468 5.456 -2.518 1.00 0.00 C ATOM 186 OD1 ASN A 319 10.725 6.279 -1.663 1.00 0.00 O ATOM 187 ND2 ASN A 319 9.768 5.801 -3.565 1.00 0.00 N ATOM 0 H ASN A 319 8.681 3.404 -3.305 1.00 0.00 H new ATOM 0 HA ASN A 319 10.409 2.317 -1.172 1.00 0.00 H new ATOM 0 HB2 ASN A 319 11.922 3.990 -1.877 1.00 0.00 H new ATOM 0 HB3 ASN A 319 11.105 3.575 -3.371 1.00 0.00 H new ATOM 0 HD21 ASN A 319 9.438 6.761 -3.664 1.00 0.00 H new ATOM 0 HD22 ASN A 319 9.552 5.111 -4.284 1.00 0.00 H new ATOM 194 N ASP A 320 8.225 4.660 -0.684 1.00 0.00 N ATOM 195 CA ASP A 320 7.614 5.512 0.378 1.00 0.00 C ATOM 196 C ASP A 320 7.123 4.620 1.520 1.00 0.00 C ATOM 197 O ASP A 320 5.966 4.258 1.589 1.00 0.00 O ATOM 198 CB ASP A 320 6.430 6.279 -0.207 1.00 0.00 C ATOM 199 CG ASP A 320 6.181 7.539 0.624 1.00 0.00 C ATOM 200 OD1 ASP A 320 6.819 7.683 1.653 1.00 0.00 O ATOM 201 OD2 ASP A 320 5.354 8.338 0.216 1.00 0.00 O ATOM 0 H ASP A 320 7.692 4.601 -1.552 1.00 0.00 H new ATOM 0 HA ASP A 320 8.356 6.216 0.754 1.00 0.00 H new ATOM 0 HB2 ASP A 320 6.633 6.548 -1.244 1.00 0.00 H new ATOM 0 HB3 ASP A 320 5.540 5.650 -0.209 1.00 0.00 H new ATOM 206 N GLU A 321 8.003 4.250 2.406 1.00 0.00 N ATOM 207 CA GLU A 321 7.604 3.369 3.537 1.00 0.00 C ATOM 208 C GLU A 321 6.432 3.945 4.327 1.00 0.00 C ATOM 209 O GLU A 321 5.527 3.234 4.720 1.00 0.00 O ATOM 210 CB GLU A 321 8.786 3.194 4.482 1.00 0.00 C ATOM 211 CG GLU A 321 8.368 2.246 5.603 1.00 0.00 C ATOM 212 CD GLU A 321 9.579 1.910 6.476 1.00 0.00 C ATOM 213 OE1 GLU A 321 10.635 2.470 6.229 1.00 0.00 O ATOM 214 OE2 GLU A 321 9.428 1.100 7.376 1.00 0.00 O ATOM 0 H GLU A 321 8.986 4.521 2.395 1.00 0.00 H new ATOM 0 HA GLU A 321 7.295 2.413 3.114 1.00 0.00 H new ATOM 0 HB2 GLU A 321 9.645 2.791 3.945 1.00 0.00 H new ATOM 0 HB3 GLU A 321 9.089 4.157 4.893 1.00 0.00 H new ATOM 0 HG2 GLU A 321 7.588 2.706 6.209 1.00 0.00 H new ATOM 0 HG3 GLU A 321 7.947 1.333 5.182 1.00 0.00 H new ATOM 221 N ASP A 322 6.456 5.212 4.600 1.00 0.00 N ATOM 222 CA ASP A 322 5.361 5.818 5.404 1.00 0.00 C ATOM 223 C ASP A 322 4.052 5.840 4.618 1.00 0.00 C ATOM 224 O ASP A 322 2.984 5.880 5.195 1.00 0.00 O ATOM 225 CB ASP A 322 5.747 7.251 5.778 1.00 0.00 C ATOM 226 CG ASP A 322 6.949 7.227 6.722 1.00 0.00 C ATOM 227 OD1 ASP A 322 7.260 6.161 7.228 1.00 0.00 O ATOM 228 OD2 ASP A 322 7.539 8.276 6.925 1.00 0.00 O ATOM 0 H ASP A 322 7.186 5.859 4.302 1.00 0.00 H new ATOM 0 HA ASP A 322 5.216 5.217 6.301 1.00 0.00 H new ATOM 0 HB2 ASP A 322 5.988 7.820 4.880 1.00 0.00 H new ATOM 0 HB3 ASP A 322 4.906 7.752 6.257 1.00 0.00 H new ATOM 233 N ARG A 323 4.116 5.862 3.314 1.00 0.00 N ATOM 234 CA ARG A 323 2.857 5.940 2.521 1.00 0.00 C ATOM 235 C ARG A 323 2.486 4.613 1.847 1.00 0.00 C ATOM 236 O ARG A 323 1.343 4.420 1.484 1.00 0.00 O ATOM 237 CB ARG A 323 3.026 7.007 1.452 1.00 0.00 C ATOM 238 CG ARG A 323 3.406 8.340 2.105 1.00 0.00 C ATOM 239 CD ARG A 323 2.320 8.760 3.095 1.00 0.00 C ATOM 240 NE ARG A 323 2.378 10.236 3.300 1.00 0.00 N ATOM 241 CZ ARG A 323 1.835 10.770 4.360 1.00 0.00 C ATOM 242 NH1 ARG A 323 1.241 10.012 5.240 1.00 0.00 N ATOM 243 NH2 ARG A 323 1.888 12.062 4.538 1.00 0.00 N ATOM 0 H ARG A 323 4.977 5.830 2.768 1.00 0.00 H new ATOM 0 HA ARG A 323 2.049 6.184 3.211 1.00 0.00 H new ATOM 0 HB2 ARG A 323 3.797 6.706 0.743 1.00 0.00 H new ATOM 0 HB3 ARG A 323 2.100 7.119 0.887 1.00 0.00 H new ATOM 0 HG2 ARG A 323 4.362 8.244 2.619 1.00 0.00 H new ATOM 0 HG3 ARG A 323 3.531 9.107 1.341 1.00 0.00 H new ATOM 0 HD2 ARG A 323 1.338 8.473 2.718 1.00 0.00 H new ATOM 0 HD3 ARG A 323 2.460 8.244 4.045 1.00 0.00 H new ATOM 0 HE ARG A 323 2.842 10.828 2.612 1.00 0.00 H new ATOM 0 HH11 ARG A 323 1.201 9.003 5.100 1.00 0.00 H new ATOM 0 HH12 ARG A 323 0.817 10.429 6.069 1.00 0.00 H new ATOM 0 HH21 ARG A 323 2.353 12.653 3.849 1.00 0.00 H new ATOM 0 HH22 ARG A 323 1.464 12.481 5.366 1.00 0.00 H new ATOM 257 N LEU A 324 3.396 3.696 1.642 1.00 0.00 N ATOM 258 CA LEU A 324 2.966 2.445 0.963 1.00 0.00 C ATOM 259 C LEU A 324 2.178 1.575 1.937 1.00 0.00 C ATOM 260 O LEU A 324 2.713 1.083 2.909 1.00 0.00 O ATOM 261 CB LEU A 324 4.178 1.662 0.464 1.00 0.00 C ATOM 262 CG LEU A 324 3.717 0.678 -0.612 1.00 0.00 C ATOM 263 CD1 LEU A 324 4.921 -0.015 -1.240 1.00 0.00 C ATOM 264 CD2 LEU A 324 2.800 -0.368 0.012 1.00 0.00 C ATOM 0 H LEU A 324 4.380 3.755 1.904 1.00 0.00 H new ATOM 0 HA LEU A 324 2.339 2.713 0.112 1.00 0.00 H new ATOM 0 HB2 LEU A 324 4.926 2.343 0.058 1.00 0.00 H new ATOM 0 HB3 LEU A 324 4.648 1.127 1.289 1.00 0.00 H new ATOM 0 HG LEU A 324 3.177 1.226 -1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 324 4.581 -0.713 -2.005 1.00 0.00 H new ATOM 0 HD12 LEU A 324 5.574 0.730 -1.694 1.00 0.00 H new ATOM 0 HD13 LEU A 324 5.470 -0.558 -0.471 1.00 0.00 H new ATOM 0 HD21 LEU A 324 2.472 -1.069 -0.756 1.00 0.00 H new ATOM 0 HD22 LEU A 324 3.340 -0.908 0.789 1.00 0.00 H new ATOM 0 HD23 LEU A 324 1.931 0.124 0.449 1.00 0.00 H new ATOM 276 N LEU A 325 0.914 1.357 1.672 1.00 0.00 N ATOM 277 CA LEU A 325 0.101 0.490 2.570 1.00 0.00 C ATOM 278 C LEU A 325 -0.202 -0.815 1.833 1.00 0.00 C ATOM 279 O LEU A 325 -0.609 -0.809 0.689 1.00 0.00 O ATOM 280 CB LEU A 325 -1.221 1.175 2.953 1.00 0.00 C ATOM 281 CG LEU A 325 -1.362 2.522 2.244 1.00 0.00 C ATOM 282 CD1 LEU A 325 -1.792 2.277 0.802 1.00 0.00 C ATOM 283 CD2 LEU A 325 -2.431 3.351 2.949 1.00 0.00 C ATOM 0 H LEU A 325 0.413 1.743 0.872 1.00 0.00 H new ATOM 0 HA LEU A 325 0.662 0.299 3.485 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -2.059 0.531 2.688 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -1.260 1.322 4.032 1.00 0.00 H new ATOM 0 HG LEU A 325 -0.411 3.054 2.265 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -1.896 3.232 0.286 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -1.040 1.671 0.296 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -2.748 1.753 0.791 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -2.535 4.313 2.447 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.383 2.820 2.918 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -2.140 3.513 3.987 1.00 0.00 H new ATOM 295 N LEU A 326 -0.003 -1.935 2.468 1.00 0.00 N ATOM 296 CA LEU A 326 -0.277 -3.227 1.783 1.00 0.00 C ATOM 297 C LEU A 326 -1.685 -3.710 2.133 1.00 0.00 C ATOM 298 O LEU A 326 -2.039 -3.832 3.292 1.00 0.00 O ATOM 299 CB LEU A 326 0.765 -4.260 2.234 1.00 0.00 C ATOM 300 CG LEU A 326 0.319 -5.679 1.852 1.00 0.00 C ATOM 301 CD1 LEU A 326 1.506 -6.458 1.278 1.00 0.00 C ATOM 302 CD2 LEU A 326 -0.198 -6.399 3.100 1.00 0.00 C ATOM 0 H LEU A 326 0.336 -2.012 3.427 1.00 0.00 H new ATOM 0 HA LEU A 326 -0.214 -3.095 0.703 1.00 0.00 H new ATOM 0 HB2 LEU A 326 1.728 -4.039 1.773 1.00 0.00 H new ATOM 0 HB3 LEU A 326 0.906 -4.195 3.313 1.00 0.00 H new ATOM 0 HG LEU A 326 -0.471 -5.619 1.104 1.00 0.00 H new ATOM 0 HD11 LEU A 326 1.185 -7.464 1.008 1.00 0.00 H new ATOM 0 HD12 LEU A 326 1.882 -5.947 0.391 1.00 0.00 H new ATOM 0 HD13 LEU A 326 2.297 -6.518 2.025 1.00 0.00 H new ATOM 0 HD21 LEU A 326 -0.516 -7.407 2.833 1.00 0.00 H new ATOM 0 HD22 LEU A 326 0.597 -6.454 3.844 1.00 0.00 H new ATOM 0 HD23 LEU A 326 -1.044 -5.849 3.513 1.00 0.00 H new ATOM 314 N CYS A 327 -2.487 -3.996 1.132 1.00 0.00 N ATOM 315 CA CYS A 327 -3.873 -4.486 1.405 1.00 0.00 C ATOM 316 C CYS A 327 -3.825 -5.998 1.581 1.00 0.00 C ATOM 317 O CYS A 327 -3.358 -6.724 0.721 1.00 0.00 O ATOM 318 CB CYS A 327 -4.814 -4.115 0.252 1.00 0.00 C ATOM 319 SG CYS A 327 -5.675 -5.595 -0.357 1.00 0.00 S ATOM 0 H CYS A 327 -2.242 -3.911 0.146 1.00 0.00 H new ATOM 0 HA CYS A 327 -4.255 -4.017 2.312 1.00 0.00 H new ATOM 0 HB2 CYS A 327 -5.541 -3.376 0.589 1.00 0.00 H new ATOM 0 HB3 CYS A 327 -4.246 -3.657 -0.558 1.00 0.00 H new ATOM 0 HG CYS A 327 -4.816 -6.554 -0.537 1.00 0.00 H new ATOM 324 N ASP A 328 -4.284 -6.463 2.705 1.00 0.00 N ATOM 325 CA ASP A 328 -4.256 -7.927 2.993 1.00 0.00 C ATOM 326 C ASP A 328 -5.365 -8.660 2.236 1.00 0.00 C ATOM 327 O ASP A 328 -5.204 -9.796 1.835 1.00 0.00 O ATOM 328 CB ASP A 328 -4.444 -8.138 4.495 1.00 0.00 C ATOM 329 CG ASP A 328 -3.242 -7.568 5.250 1.00 0.00 C ATOM 330 OD1 ASP A 328 -2.221 -7.345 4.619 1.00 0.00 O ATOM 331 OD2 ASP A 328 -3.361 -7.363 6.445 1.00 0.00 O ATOM 0 H ASP A 328 -4.683 -5.888 3.447 1.00 0.00 H new ATOM 0 HA ASP A 328 -3.297 -8.330 2.667 1.00 0.00 H new ATOM 0 HB2 ASP A 328 -5.360 -7.650 4.829 1.00 0.00 H new ATOM 0 HB3 ASP A 328 -4.551 -9.201 4.712 1.00 0.00 H new ATOM 336 N GLY A 329 -6.496 -8.041 2.062 1.00 0.00 N ATOM 337 CA GLY A 329 -7.615 -8.728 1.361 1.00 0.00 C ATOM 338 C GLY A 329 -7.192 -9.131 -0.052 1.00 0.00 C ATOM 339 O GLY A 329 -7.225 -10.292 -0.410 1.00 0.00 O ATOM 0 H GLY A 329 -6.695 -7.090 2.374 1.00 0.00 H new ATOM 0 HA2 GLY A 329 -7.917 -9.612 1.923 1.00 0.00 H new ATOM 0 HA3 GLY A 329 -8.482 -8.069 1.314 1.00 0.00 H new ATOM 343 N CYS A 330 -6.811 -8.186 -0.863 1.00 0.00 N ATOM 344 CA CYS A 330 -6.407 -8.530 -2.255 1.00 0.00 C ATOM 345 C CYS A 330 -5.244 -7.641 -2.726 1.00 0.00 C ATOM 346 O CYS A 330 -4.143 -8.113 -2.928 1.00 0.00 O ATOM 347 CB CYS A 330 -7.611 -8.376 -3.186 1.00 0.00 C ATOM 348 SG CYS A 330 -8.121 -6.646 -3.280 1.00 0.00 S ATOM 0 H CYS A 330 -6.762 -7.195 -0.625 1.00 0.00 H new ATOM 0 HA CYS A 330 -6.064 -9.564 -2.277 1.00 0.00 H new ATOM 0 HB2 CYS A 330 -7.358 -8.741 -4.181 1.00 0.00 H new ATOM 0 HB3 CYS A 330 -8.439 -8.986 -2.824 1.00 0.00 H new ATOM 0 HG CYS A 330 -9.143 -6.537 -4.077 1.00 0.00 H new ATOM 353 N ASP A 331 -5.476 -6.367 -2.916 1.00 0.00 N ATOM 354 CA ASP A 331 -4.387 -5.467 -3.383 1.00 0.00 C ATOM 355 C ASP A 331 -3.098 -5.817 -2.649 1.00 0.00 C ATOM 356 O ASP A 331 -3.110 -6.235 -1.510 1.00 0.00 O ATOM 357 CB ASP A 331 -4.764 -4.009 -3.101 1.00 0.00 C ATOM 358 CG ASP A 331 -5.278 -3.327 -4.376 1.00 0.00 C ATOM 359 OD1 ASP A 331 -5.509 -4.020 -5.353 1.00 0.00 O ATOM 360 OD2 ASP A 331 -5.433 -2.118 -4.349 1.00 0.00 O ATOM 0 H ASP A 331 -6.377 -5.913 -2.766 1.00 0.00 H new ATOM 0 HA ASP A 331 -4.242 -5.595 -4.456 1.00 0.00 H new ATOM 0 HB2 ASP A 331 -5.530 -3.969 -2.327 1.00 0.00 H new ATOM 0 HB3 ASP A 331 -3.897 -3.471 -2.719 1.00 0.00 H new ATOM 365 N ASP A 332 -1.988 -5.671 -3.308 1.00 0.00 N ATOM 366 CA ASP A 332 -0.697 -6.017 -2.673 1.00 0.00 C ATOM 367 C ASP A 332 -0.048 -4.782 -2.057 1.00 0.00 C ATOM 368 O ASP A 332 0.097 -4.689 -0.856 1.00 0.00 O ATOM 369 CB ASP A 332 0.230 -6.589 -3.742 1.00 0.00 C ATOM 370 CG ASP A 332 -0.251 -7.985 -4.145 1.00 0.00 C ATOM 371 OD1 ASP A 332 -1.134 -8.499 -3.480 1.00 0.00 O ATOM 372 OD2 ASP A 332 0.273 -8.514 -5.111 1.00 0.00 O ATOM 0 H ASP A 332 -1.921 -5.325 -4.265 1.00 0.00 H new ATOM 0 HA ASP A 332 -0.872 -6.746 -1.882 1.00 0.00 H new ATOM 0 HB2 ASP A 332 0.246 -5.933 -4.613 1.00 0.00 H new ATOM 0 HB3 ASP A 332 1.251 -6.640 -3.363 1.00 0.00 H new ATOM 377 N SER A 333 0.352 -3.836 -2.862 1.00 0.00 N ATOM 378 CA SER A 333 1.011 -2.625 -2.306 1.00 0.00 C ATOM 379 C SER A 333 0.442 -1.369 -2.958 1.00 0.00 C ATOM 380 O SER A 333 0.221 -1.323 -4.150 1.00 0.00 O ATOM 381 CB SER A 333 2.510 -2.713 -2.588 1.00 0.00 C ATOM 382 OG SER A 333 3.159 -3.334 -1.488 1.00 0.00 O ATOM 0 H SER A 333 0.251 -3.851 -3.877 1.00 0.00 H new ATOM 0 HA SER A 333 0.832 -2.572 -1.232 1.00 0.00 H new ATOM 0 HB2 SER A 333 2.687 -3.284 -3.499 1.00 0.00 H new ATOM 0 HB3 SER A 333 2.920 -1.716 -2.752 1.00 0.00 H new ATOM 0 HG SER A 333 4.121 -3.393 -1.667 1.00 0.00 H new ATOM 388 N TYR A 334 0.199 -0.349 -2.181 1.00 0.00 N ATOM 389 CA TYR A 334 -0.356 0.899 -2.761 1.00 0.00 C ATOM 390 C TYR A 334 0.040 2.097 -1.902 1.00 0.00 C ATOM 391 O TYR A 334 0.381 1.958 -0.749 1.00 0.00 O ATOM 392 CB TYR A 334 -1.884 0.797 -2.812 1.00 0.00 C ATOM 393 CG TYR A 334 -2.294 -0.144 -3.919 1.00 0.00 C ATOM 394 CD1 TYR A 334 -2.285 -1.529 -3.711 1.00 0.00 C ATOM 395 CD2 TYR A 334 -2.677 0.375 -5.159 1.00 0.00 C ATOM 396 CE1 TYR A 334 -2.657 -2.395 -4.748 1.00 0.00 C ATOM 397 CE2 TYR A 334 -3.054 -0.490 -6.193 1.00 0.00 C ATOM 398 CZ TYR A 334 -3.043 -1.874 -5.988 1.00 0.00 C ATOM 399 OH TYR A 334 -3.411 -2.725 -7.010 1.00 0.00 O ATOM 0 H TYR A 334 0.361 -0.329 -1.174 1.00 0.00 H new ATOM 0 HA TYR A 334 0.042 1.033 -3.767 1.00 0.00 H new ATOM 0 HB2 TYR A 334 -2.266 0.438 -1.856 1.00 0.00 H new ATOM 0 HB3 TYR A 334 -2.319 1.782 -2.980 1.00 0.00 H new ATOM 0 HD1 TYR A 334 -1.992 -1.929 -2.752 1.00 0.00 H new ATOM 0 HD2 TYR A 334 -2.682 1.443 -5.319 1.00 0.00 H new ATOM 0 HE1 TYR A 334 -2.646 -3.463 -4.590 1.00 0.00 H new ATOM 0 HE2 TYR A 334 -3.354 -0.089 -7.150 1.00 0.00 H new ATOM 0 HH TYR A 334 -4.140 -3.305 -6.706 1.00 0.00 H new ATOM 409 N HIS A 335 -0.023 3.278 -2.452 1.00 0.00 N ATOM 410 CA HIS A 335 0.319 4.487 -1.664 1.00 0.00 C ATOM 411 C HIS A 335 -0.980 5.155 -1.220 1.00 0.00 C ATOM 412 O HIS A 335 -1.977 5.103 -1.911 1.00 0.00 O ATOM 413 CB HIS A 335 1.084 5.481 -2.535 1.00 0.00 C ATOM 414 CG HIS A 335 2.522 5.072 -2.688 1.00 0.00 C ATOM 415 ND1 HIS A 335 3.086 4.811 -3.932 1.00 0.00 N ATOM 416 CD2 HIS A 335 3.527 4.873 -1.771 1.00 0.00 C ATOM 417 CE1 HIS A 335 4.371 4.466 -3.724 1.00 0.00 C ATOM 418 NE2 HIS A 335 4.687 4.491 -2.430 1.00 0.00 N ATOM 0 H HIS A 335 -0.298 3.455 -3.418 1.00 0.00 H new ATOM 0 HA HIS A 335 0.931 4.199 -0.809 1.00 0.00 H new ATOM 0 HB2 HIS A 335 0.615 5.545 -3.517 1.00 0.00 H new ATOM 0 HB3 HIS A 335 1.031 6.475 -2.090 1.00 0.00 H new ATOM 0 HD2 HIS A 335 3.429 4.995 -0.702 1.00 0.00 H new ATOM 0 HE1 HIS A 335 5.062 4.201 -4.511 1.00 0.00 H new ATOM 0 HE2 HIS A 335 5.592 4.275 -2.011 1.00 0.00 H new ATOM 426 N THR A 336 -0.982 5.790 -0.087 1.00 0.00 N ATOM 427 CA THR A 336 -2.227 6.462 0.366 1.00 0.00 C ATOM 428 C THR A 336 -2.691 7.444 -0.716 1.00 0.00 C ATOM 429 O THR A 336 -3.871 7.650 -0.914 1.00 0.00 O ATOM 430 CB THR A 336 -1.959 7.223 1.673 1.00 0.00 C ATOM 431 OG1 THR A 336 -3.194 7.645 2.229 1.00 0.00 O ATOM 432 CG2 THR A 336 -1.081 8.448 1.400 1.00 0.00 C ATOM 0 H THR A 336 -0.183 5.873 0.542 1.00 0.00 H new ATOM 0 HA THR A 336 -3.002 5.716 0.540 1.00 0.00 H new ATOM 0 HB THR A 336 -1.442 6.564 2.371 1.00 0.00 H new ATOM 0 HG1 THR A 336 -3.027 8.144 3.056 1.00 0.00 H new ATOM 0 HG21 THR A 336 -0.898 8.980 2.334 1.00 0.00 H new ATOM 0 HG22 THR A 336 -0.131 8.127 0.973 1.00 0.00 H new ATOM 0 HG23 THR A 336 -1.589 9.111 0.699 1.00 0.00 H new ATOM 440 N PHE A 337 -1.769 8.066 -1.406 1.00 0.00 N ATOM 441 CA PHE A 337 -2.156 9.051 -2.458 1.00 0.00 C ATOM 442 C PHE A 337 -2.466 8.363 -3.792 1.00 0.00 C ATOM 443 O PHE A 337 -3.170 8.906 -4.620 1.00 0.00 O ATOM 444 CB PHE A 337 -1.022 10.064 -2.652 1.00 0.00 C ATOM 445 CG PHE A 337 0.314 9.359 -2.741 1.00 0.00 C ATOM 446 CD1 PHE A 337 0.777 8.869 -3.970 1.00 0.00 C ATOM 447 CD2 PHE A 337 1.099 9.207 -1.589 1.00 0.00 C ATOM 448 CE1 PHE A 337 2.020 8.227 -4.047 1.00 0.00 C ATOM 449 CE2 PHE A 337 2.343 8.567 -1.667 1.00 0.00 C ATOM 450 CZ PHE A 337 2.804 8.078 -2.895 1.00 0.00 C ATOM 0 H PHE A 337 -0.765 7.933 -1.285 1.00 0.00 H new ATOM 0 HA PHE A 337 -3.061 9.560 -2.126 1.00 0.00 H new ATOM 0 HB2 PHE A 337 -1.195 10.642 -3.560 1.00 0.00 H new ATOM 0 HB3 PHE A 337 -1.012 10.770 -1.822 1.00 0.00 H new ATOM 0 HD1 PHE A 337 0.175 8.986 -4.859 1.00 0.00 H new ATOM 0 HD2 PHE A 337 0.744 9.584 -0.641 1.00 0.00 H new ATOM 0 HE1 PHE A 337 2.374 7.847 -4.994 1.00 0.00 H new ATOM 0 HE2 PHE A 337 2.947 8.451 -0.779 1.00 0.00 H new ATOM 0 HZ PHE A 337 3.764 7.586 -2.955 1.00 0.00 H new ATOM 460 N CYS A 338 -1.952 7.190 -4.024 1.00 0.00 N ATOM 461 CA CYS A 338 -2.233 6.507 -5.317 1.00 0.00 C ATOM 462 C CYS A 338 -3.577 5.790 -5.238 1.00 0.00 C ATOM 463 O CYS A 338 -4.013 5.156 -6.179 1.00 0.00 O ATOM 464 CB CYS A 338 -1.136 5.488 -5.586 1.00 0.00 C ATOM 465 SG CYS A 338 0.423 6.348 -5.863 1.00 0.00 S ATOM 0 H CYS A 338 -1.352 6.676 -3.379 1.00 0.00 H new ATOM 0 HA CYS A 338 -2.264 7.243 -6.120 1.00 0.00 H new ATOM 0 HB2 CYS A 338 -1.043 4.806 -4.741 1.00 0.00 H new ATOM 0 HB3 CYS A 338 -1.391 4.884 -6.457 1.00 0.00 H new ATOM 0 HG CYS A 338 0.665 7.142 -4.862 1.00 0.00 H new ATOM 470 N LEU A 339 -4.220 5.862 -4.113 1.00 0.00 N ATOM 471 CA LEU A 339 -5.519 5.162 -3.947 1.00 0.00 C ATOM 472 C LEU A 339 -6.689 6.138 -4.089 1.00 0.00 C ATOM 473 O LEU A 339 -7.110 6.485 -5.175 1.00 0.00 O ATOM 474 CB LEU A 339 -5.530 4.551 -2.551 1.00 0.00 C ATOM 475 CG LEU A 339 -4.868 3.181 -2.609 1.00 0.00 C ATOM 476 CD1 LEU A 339 -4.215 2.888 -1.268 1.00 0.00 C ATOM 477 CD2 LEU A 339 -5.917 2.116 -2.905 1.00 0.00 C ATOM 0 H LEU A 339 -3.900 6.379 -3.294 1.00 0.00 H new ATOM 0 HA LEU A 339 -5.630 4.397 -4.715 1.00 0.00 H new ATOM 0 HB2 LEU A 339 -4.999 5.197 -1.852 1.00 0.00 H new ATOM 0 HB3 LEU A 339 -6.553 4.460 -2.187 1.00 0.00 H new ATOM 0 HG LEU A 339 -4.115 3.172 -3.397 1.00 0.00 H new ATOM 0 HD11 LEU A 339 -3.739 1.908 -1.302 1.00 0.00 H new ATOM 0 HD12 LEU A 339 -3.465 3.649 -1.055 1.00 0.00 H new ATOM 0 HD13 LEU A 339 -4.973 2.896 -0.485 1.00 0.00 H new ATOM 0 HD21 LEU A 339 -5.440 1.137 -2.946 1.00 0.00 H new ATOM 0 HD22 LEU A 339 -6.671 2.120 -2.118 1.00 0.00 H new ATOM 0 HD23 LEU A 339 -6.391 2.329 -3.863 1.00 0.00 H new ATOM 489 N ILE A 340 -7.200 6.572 -2.980 1.00 0.00 N ATOM 490 CA ILE A 340 -8.337 7.529 -2.958 1.00 0.00 C ATOM 491 C ILE A 340 -7.817 8.734 -2.188 1.00 0.00 C ATOM 492 O ILE A 340 -6.770 8.624 -1.587 1.00 0.00 O ATOM 493 CB ILE A 340 -9.500 6.841 -2.199 1.00 0.00 C ATOM 494 CG1 ILE A 340 -10.826 6.875 -2.990 1.00 0.00 C ATOM 495 CG2 ILE A 340 -9.708 7.489 -0.822 1.00 0.00 C ATOM 496 CD1 ILE A 340 -11.342 5.446 -3.164 1.00 0.00 C ATOM 0 H ILE A 340 -6.868 6.295 -2.056 1.00 0.00 H new ATOM 0 HA ILE A 340 -8.695 7.826 -3.944 1.00 0.00 H new ATOM 0 HB ILE A 340 -9.213 5.797 -2.075 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -11.563 7.479 -2.462 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -10.671 7.340 -3.964 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -10.529 6.991 -0.306 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -8.796 7.391 -0.233 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -9.947 8.545 -0.949 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -12.278 5.463 -3.722 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -10.605 4.857 -3.710 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -11.511 4.998 -2.185 1.00 0.00 H new ATOM 508 N PRO A 341 -8.498 9.865 -2.176 1.00 0.00 N ATOM 509 CA PRO A 341 -8.027 11.042 -1.427 1.00 0.00 C ATOM 510 C PRO A 341 -7.088 10.595 -0.293 1.00 0.00 C ATOM 511 O PRO A 341 -7.497 9.872 0.592 1.00 0.00 O ATOM 512 CB PRO A 341 -9.339 11.625 -0.898 1.00 0.00 C ATOM 513 CG PRO A 341 -10.390 11.222 -1.905 1.00 0.00 C ATOM 514 CD PRO A 341 -9.756 10.184 -2.850 1.00 0.00 C ATOM 0 HA PRO A 341 -7.451 11.761 -2.010 1.00 0.00 H new ATOM 0 HB2 PRO A 341 -9.572 11.233 0.092 1.00 0.00 H new ATOM 0 HB3 PRO A 341 -9.278 12.709 -0.806 1.00 0.00 H new ATOM 0 HG2 PRO A 341 -11.260 10.801 -1.402 1.00 0.00 H new ATOM 0 HG3 PRO A 341 -10.735 12.090 -2.466 1.00 0.00 H new ATOM 0 HD2 PRO A 341 -10.388 9.303 -2.967 1.00 0.00 H new ATOM 0 HD3 PRO A 341 -9.590 10.592 -3.847 1.00 0.00 H new ATOM 522 N PRO A 342 -5.818 10.932 -0.364 1.00 0.00 N ATOM 523 CA PRO A 342 -4.820 10.454 0.622 1.00 0.00 C ATOM 524 C PRO A 342 -5.386 10.267 2.026 1.00 0.00 C ATOM 525 O PRO A 342 -6.040 11.134 2.572 1.00 0.00 O ATOM 526 CB PRO A 342 -3.756 11.543 0.603 1.00 0.00 C ATOM 527 CG PRO A 342 -3.808 12.136 -0.770 1.00 0.00 C ATOM 528 CD PRO A 342 -5.184 11.811 -1.364 1.00 0.00 C ATOM 0 HA PRO A 342 -4.446 9.464 0.359 1.00 0.00 H new ATOM 0 HB2 PRO A 342 -3.955 12.298 1.363 1.00 0.00 H new ATOM 0 HB3 PRO A 342 -2.770 11.130 0.814 1.00 0.00 H new ATOM 0 HG2 PRO A 342 -3.654 13.214 -0.727 1.00 0.00 H new ATOM 0 HG3 PRO A 342 -3.015 11.725 -1.395 1.00 0.00 H new ATOM 0 HD2 PRO A 342 -5.770 12.715 -1.526 1.00 0.00 H new ATOM 0 HD3 PRO A 342 -5.092 11.313 -2.329 1.00 0.00 H new ATOM 536 N LEU A 343 -5.113 9.135 2.619 1.00 0.00 N ATOM 537 CA LEU A 343 -5.603 8.874 3.995 1.00 0.00 C ATOM 538 C LEU A 343 -4.772 9.701 4.976 1.00 0.00 C ATOM 539 O LEU A 343 -3.708 10.183 4.641 1.00 0.00 O ATOM 540 CB LEU A 343 -5.449 7.388 4.322 1.00 0.00 C ATOM 541 CG LEU A 343 -6.502 6.571 3.564 1.00 0.00 C ATOM 542 CD1 LEU A 343 -6.442 6.896 2.070 1.00 0.00 C ATOM 543 CD2 LEU A 343 -6.219 5.083 3.765 1.00 0.00 C ATOM 0 H LEU A 343 -4.569 8.379 2.204 1.00 0.00 H new ATOM 0 HA LEU A 343 -6.655 9.149 4.073 1.00 0.00 H new ATOM 0 HB2 LEU A 343 -4.449 7.049 4.050 1.00 0.00 H new ATOM 0 HB3 LEU A 343 -5.558 7.230 5.395 1.00 0.00 H new ATOM 0 HG LEU A 343 -7.493 6.820 3.945 1.00 0.00 H new ATOM 0 HD11 LEU A 343 -7.194 6.311 1.540 1.00 0.00 H new ATOM 0 HD12 LEU A 343 -6.637 7.958 1.921 1.00 0.00 H new ATOM 0 HD13 LEU A 343 -5.453 6.651 1.684 1.00 0.00 H new ATOM 0 HD21 LEU A 343 -6.964 4.495 3.229 1.00 0.00 H new ATOM 0 HD22 LEU A 343 -5.226 4.847 3.382 1.00 0.00 H new ATOM 0 HD23 LEU A 343 -6.265 4.844 4.828 1.00 0.00 H new ATOM 555 N HIS A 344 -5.242 9.880 6.177 1.00 0.00 N ATOM 556 CA HIS A 344 -4.461 10.687 7.153 1.00 0.00 C ATOM 557 C HIS A 344 -3.118 10.002 7.397 1.00 0.00 C ATOM 558 O HIS A 344 -2.090 10.643 7.476 1.00 0.00 O ATOM 559 CB HIS A 344 -5.232 10.783 8.471 1.00 0.00 C ATOM 560 CG HIS A 344 -5.272 9.431 9.126 1.00 0.00 C ATOM 561 ND1 HIS A 344 -6.015 8.378 8.609 1.00 0.00 N ATOM 562 CD2 HIS A 344 -4.665 8.940 10.258 1.00 0.00 C ATOM 563 CE1 HIS A 344 -5.838 7.319 9.420 1.00 0.00 C ATOM 564 NE2 HIS A 344 -5.026 7.610 10.437 1.00 0.00 N ATOM 0 H HIS A 344 -6.126 9.506 6.523 1.00 0.00 H new ATOM 0 HA HIS A 344 -4.299 11.690 6.758 1.00 0.00 H new ATOM 0 HB2 HIS A 344 -4.754 11.506 9.133 1.00 0.00 H new ATOM 0 HB3 HIS A 344 -6.245 11.140 8.287 1.00 0.00 H new ATOM 0 HD2 HIS A 344 -4.009 9.501 10.907 1.00 0.00 H new ATOM 0 HE1 HIS A 344 -6.297 6.353 9.266 1.00 0.00 H new ATOM 0 HE2 HIS A 344 -4.732 6.987 11.189 1.00 0.00 H new ATOM 573 N ASP A 345 -3.121 8.705 7.501 1.00 0.00 N ATOM 574 CA ASP A 345 -1.846 7.969 7.724 1.00 0.00 C ATOM 575 C ASP A 345 -2.036 6.499 7.357 1.00 0.00 C ATOM 576 O ASP A 345 -3.126 6.063 7.049 1.00 0.00 O ATOM 577 CB ASP A 345 -1.433 8.079 9.195 1.00 0.00 C ATOM 578 CG ASP A 345 -1.025 9.520 9.512 1.00 0.00 C ATOM 579 OD1 ASP A 345 -0.264 10.083 8.742 1.00 0.00 O ATOM 580 OD2 ASP A 345 -1.480 10.033 10.520 1.00 0.00 O ATOM 0 H ASP A 345 -3.954 8.119 7.441 1.00 0.00 H new ATOM 0 HA ASP A 345 -1.066 8.404 7.099 1.00 0.00 H new ATOM 0 HB2 ASP A 345 -2.259 7.775 9.838 1.00 0.00 H new ATOM 0 HB3 ASP A 345 -0.603 7.403 9.401 1.00 0.00 H new ATOM 585 N VAL A 346 -0.980 5.731 7.385 1.00 0.00 N ATOM 586 CA VAL A 346 -1.096 4.288 7.038 1.00 0.00 C ATOM 587 C VAL A 346 -1.780 3.534 8.197 1.00 0.00 C ATOM 588 O VAL A 346 -1.241 3.462 9.284 1.00 0.00 O ATOM 589 CB VAL A 346 0.309 3.720 6.822 1.00 0.00 C ATOM 590 CG1 VAL A 346 0.335 2.247 7.222 1.00 0.00 C ATOM 591 CG2 VAL A 346 0.689 3.854 5.345 1.00 0.00 C ATOM 0 H VAL A 346 -0.041 6.043 7.634 1.00 0.00 H new ATOM 0 HA VAL A 346 -1.690 4.170 6.132 1.00 0.00 H new ATOM 0 HB VAL A 346 1.021 4.273 7.435 1.00 0.00 H new ATOM 0 HG11 VAL A 346 1.336 1.846 7.067 1.00 0.00 H new ATOM 0 HG12 VAL A 346 0.064 2.151 8.273 1.00 0.00 H new ATOM 0 HG13 VAL A 346 -0.377 1.692 6.612 1.00 0.00 H new ATOM 0 HG21 VAL A 346 1.689 3.450 5.189 1.00 0.00 H new ATOM 0 HG22 VAL A 346 -0.025 3.302 4.734 1.00 0.00 H new ATOM 0 HG23 VAL A 346 0.674 4.906 5.059 1.00 0.00 H new ATOM 601 N PRO A 347 -2.953 2.970 7.981 1.00 0.00 N ATOM 602 CA PRO A 347 -3.687 2.214 9.044 1.00 0.00 C ATOM 603 C PRO A 347 -2.781 1.231 9.797 1.00 0.00 C ATOM 604 O PRO A 347 -1.770 0.785 9.292 1.00 0.00 O ATOM 605 CB PRO A 347 -4.772 1.469 8.273 1.00 0.00 C ATOM 606 CG PRO A 347 -5.038 2.311 7.071 1.00 0.00 C ATOM 607 CD PRO A 347 -3.718 2.993 6.717 1.00 0.00 C ATOM 0 HA PRO A 347 -4.080 2.877 9.815 1.00 0.00 H new ATOM 0 HB2 PRO A 347 -4.440 0.470 7.990 1.00 0.00 H new ATOM 0 HB3 PRO A 347 -5.672 1.347 8.876 1.00 0.00 H new ATOM 0 HG2 PRO A 347 -5.394 1.701 6.241 1.00 0.00 H new ATOM 0 HG3 PRO A 347 -5.812 3.049 7.279 1.00 0.00 H new ATOM 0 HD2 PRO A 347 -3.194 2.460 5.924 1.00 0.00 H new ATOM 0 HD3 PRO A 347 -3.877 4.012 6.365 1.00 0.00 H new ATOM 615 N LYS A 348 -3.133 0.909 11.015 1.00 0.00 N ATOM 616 CA LYS A 348 -2.296 -0.016 11.833 1.00 0.00 C ATOM 617 C LYS A 348 -2.525 -1.478 11.437 1.00 0.00 C ATOM 618 O LYS A 348 -2.358 -2.372 12.244 1.00 0.00 O ATOM 619 CB LYS A 348 -2.655 0.168 13.307 1.00 0.00 C ATOM 620 CG LYS A 348 -2.299 1.588 13.748 1.00 0.00 C ATOM 621 CD LYS A 348 -2.548 1.735 15.251 1.00 0.00 C ATOM 622 CE LYS A 348 -2.304 3.186 15.670 1.00 0.00 C ATOM 623 NZ LYS A 348 -1.674 3.213 17.020 1.00 0.00 N ATOM 0 H LYS A 348 -3.973 1.251 11.481 1.00 0.00 H new ATOM 0 HA LYS A 348 -1.247 0.221 11.658 1.00 0.00 H new ATOM 0 HB2 LYS A 348 -3.719 -0.015 13.458 1.00 0.00 H new ATOM 0 HB3 LYS A 348 -2.117 -0.558 13.916 1.00 0.00 H new ATOM 0 HG2 LYS A 348 -1.254 1.800 13.520 1.00 0.00 H new ATOM 0 HG3 LYS A 348 -2.899 2.312 13.197 1.00 0.00 H new ATOM 0 HD2 LYS A 348 -3.570 1.443 15.491 1.00 0.00 H new ATOM 0 HD3 LYS A 348 -1.888 1.069 15.807 1.00 0.00 H new ATOM 0 HE2 LYS A 348 -1.658 3.681 14.945 1.00 0.00 H new ATOM 0 HE3 LYS A 348 -3.246 3.735 15.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 348 -1.508 4.199 17.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 348 -2.306 2.755 17.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 348 -0.768 2.704 16.990 1.00 0.00 H new ATOM 637 N GLY A 349 -2.887 -1.740 10.211 1.00 0.00 N ATOM 638 CA GLY A 349 -3.100 -3.157 9.787 1.00 0.00 C ATOM 639 C GLY A 349 -4.595 -3.477 9.702 1.00 0.00 C ATOM 640 O GLY A 349 -4.973 -4.587 9.383 1.00 0.00 O ATOM 0 H GLY A 349 -3.044 -1.040 9.486 1.00 0.00 H new ATOM 0 HA2 GLY A 349 -2.631 -3.326 8.818 1.00 0.00 H new ATOM 0 HA3 GLY A 349 -2.619 -3.830 10.496 1.00 0.00 H new ATOM 644 N ASP A 350 -5.446 -2.526 9.977 1.00 0.00 N ATOM 645 CA ASP A 350 -6.912 -2.791 9.905 1.00 0.00 C ATOM 646 C ASP A 350 -7.527 -1.970 8.772 1.00 0.00 C ATOM 647 O ASP A 350 -8.259 -1.028 9.000 1.00 0.00 O ATOM 648 CB ASP A 350 -7.567 -2.397 11.231 1.00 0.00 C ATOM 649 CG ASP A 350 -9.040 -2.808 11.216 1.00 0.00 C ATOM 650 OD1 ASP A 350 -9.444 -3.454 10.264 1.00 0.00 O ATOM 651 OD2 ASP A 350 -9.738 -2.471 12.157 1.00 0.00 O ATOM 0 H ASP A 350 -5.190 -1.577 10.248 1.00 0.00 H new ATOM 0 HA ASP A 350 -7.078 -3.852 9.716 1.00 0.00 H new ATOM 0 HB2 ASP A 350 -7.052 -2.881 12.061 1.00 0.00 H new ATOM 0 HB3 ASP A 350 -7.480 -1.322 11.386 1.00 0.00 H new ATOM 656 N TRP A 351 -7.232 -2.316 7.549 1.00 0.00 N ATOM 657 CA TRP A 351 -7.799 -1.552 6.402 1.00 0.00 C ATOM 658 C TRP A 351 -7.737 -2.395 5.131 1.00 0.00 C ATOM 659 O TRP A 351 -6.961 -3.324 5.021 1.00 0.00 O ATOM 660 CB TRP A 351 -6.986 -0.276 6.207 1.00 0.00 C ATOM 661 CG TRP A 351 -7.009 0.144 4.769 1.00 0.00 C ATOM 662 CD1 TRP A 351 -7.900 1.000 4.217 1.00 0.00 C ATOM 663 CD2 TRP A 351 -6.103 -0.246 3.698 1.00 0.00 C ATOM 664 NE1 TRP A 351 -7.592 1.162 2.875 1.00 0.00 N ATOM 665 CE2 TRP A 351 -6.491 0.413 2.510 1.00 0.00 C ATOM 666 CE3 TRP A 351 -4.991 -1.100 3.647 1.00 0.00 C ATOM 667 CZ2 TRP A 351 -5.792 0.229 1.313 1.00 0.00 C ATOM 668 CZ3 TRP A 351 -4.291 -1.285 2.446 1.00 0.00 C ATOM 669 CH2 TRP A 351 -4.687 -0.620 1.284 1.00 0.00 C ATOM 0 H TRP A 351 -6.623 -3.094 7.295 1.00 0.00 H new ATOM 0 HA TRP A 351 -8.840 -1.303 6.610 1.00 0.00 H new ATOM 0 HB2 TRP A 351 -7.392 0.520 6.831 1.00 0.00 H new ATOM 0 HB3 TRP A 351 -5.957 -0.440 6.528 1.00 0.00 H new ATOM 0 HD1 TRP A 351 -8.717 1.478 4.737 1.00 0.00 H new ATOM 0 HE1 TRP A 351 -8.115 1.761 2.236 1.00 0.00 H new ATOM 0 HE3 TRP A 351 -4.672 -1.619 4.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 351 -6.107 0.742 0.416 1.00 0.00 H new ATOM 0 HZ3 TRP A 351 -3.438 -1.947 2.420 1.00 0.00 H new ATOM 0 HH2 TRP A 351 -4.138 -0.763 0.365 1.00 0.00 H new ATOM 680 N ARG A 352 -8.550 -2.070 4.168 1.00 0.00 N ATOM 681 CA ARG A 352 -8.552 -2.831 2.896 1.00 0.00 C ATOM 682 C ARG A 352 -8.605 -1.846 1.726 1.00 0.00 C ATOM 683 O ARG A 352 -8.990 -0.704 1.880 1.00 0.00 O ATOM 684 CB ARG A 352 -9.771 -3.750 2.852 1.00 0.00 C ATOM 685 CG ARG A 352 -9.677 -4.774 3.985 1.00 0.00 C ATOM 686 CD ARG A 352 -10.820 -5.779 3.852 1.00 0.00 C ATOM 687 NE ARG A 352 -10.566 -6.666 2.682 1.00 0.00 N ATOM 688 CZ ARG A 352 -11.357 -7.679 2.446 1.00 0.00 C ATOM 689 NH1 ARG A 352 -12.368 -7.914 3.237 1.00 0.00 N ATOM 690 NH2 ARG A 352 -11.135 -8.455 1.421 1.00 0.00 N ATOM 0 H ARG A 352 -9.219 -1.301 4.211 1.00 0.00 H new ATOM 0 HA ARG A 352 -7.647 -3.435 2.826 1.00 0.00 H new ATOM 0 HB2 ARG A 352 -10.685 -3.165 2.951 1.00 0.00 H new ATOM 0 HB3 ARG A 352 -9.821 -4.260 1.890 1.00 0.00 H new ATOM 0 HG2 ARG A 352 -8.717 -5.290 3.946 1.00 0.00 H new ATOM 0 HG3 ARG A 352 -9.730 -4.271 4.951 1.00 0.00 H new ATOM 0 HD2 ARG A 352 -10.904 -6.374 4.762 1.00 0.00 H new ATOM 0 HD3 ARG A 352 -11.767 -5.255 3.726 1.00 0.00 H new ATOM 0 HE ARG A 352 -9.775 -6.482 2.065 1.00 0.00 H new ATOM 0 HH11 ARG A 352 -12.540 -7.307 4.039 1.00 0.00 H new ATOM 0 HH12 ARG A 352 -12.986 -8.704 3.054 1.00 0.00 H new ATOM 0 HH21 ARG A 352 -10.344 -8.271 0.804 1.00 0.00 H new ATOM 0 HH22 ARG A 352 -11.752 -9.246 1.237 1.00 0.00 H new ATOM 704 N CYS A 353 -8.220 -2.276 0.560 1.00 0.00 N ATOM 705 CA CYS A 353 -8.240 -1.372 -0.621 1.00 0.00 C ATOM 706 C CYS A 353 -9.663 -1.346 -1.209 1.00 0.00 C ATOM 707 O CYS A 353 -10.515 -2.088 -0.774 1.00 0.00 O ATOM 708 CB CYS A 353 -7.263 -1.921 -1.651 1.00 0.00 C ATOM 709 SG CYS A 353 -8.047 -3.312 -2.492 1.00 0.00 S ATOM 0 H CYS A 353 -7.890 -3.223 0.372 1.00 0.00 H new ATOM 0 HA CYS A 353 -7.954 -0.359 -0.339 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -6.993 -1.146 -2.369 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -6.341 -2.241 -1.166 1.00 0.00 H new ATOM 0 HG CYS A 353 -7.513 -4.424 -2.081 1.00 0.00 H new ATOM 714 N PRO A 354 -9.937 -0.505 -2.184 1.00 0.00 N ATOM 715 CA PRO A 354 -11.296 -0.426 -2.798 1.00 0.00 C ATOM 716 C PRO A 354 -11.681 -1.735 -3.491 1.00 0.00 C ATOM 717 O PRO A 354 -12.829 -2.133 -3.499 1.00 0.00 O ATOM 718 CB PRO A 354 -11.191 0.718 -3.816 1.00 0.00 C ATOM 719 CG PRO A 354 -9.959 1.474 -3.439 1.00 0.00 C ATOM 720 CD PRO A 354 -9.014 0.450 -2.819 1.00 0.00 C ATOM 0 HA PRO A 354 -12.069 -0.253 -2.049 1.00 0.00 H new ATOM 0 HB2 PRO A 354 -11.120 0.333 -4.833 1.00 0.00 H new ATOM 0 HB3 PRO A 354 -12.072 1.359 -3.779 1.00 0.00 H new ATOM 0 HG2 PRO A 354 -9.507 1.944 -4.312 1.00 0.00 H new ATOM 0 HG3 PRO A 354 -10.190 2.270 -2.732 1.00 0.00 H new ATOM 0 HD2 PRO A 354 -8.389 -0.031 -3.572 1.00 0.00 H new ATOM 0 HD3 PRO A 354 -8.343 0.907 -2.092 1.00 0.00 H new ATOM 823 N ALA B 363 -3.803 -1.700 7.648 1.00 0.00 N ATOM 824 CA ALA B 363 -2.834 -1.725 6.517 1.00 0.00 C ATOM 825 C ALA B 363 -1.431 -1.949 7.059 1.00 0.00 C ATOM 826 O ALA B 363 -1.131 -1.622 8.190 1.00 0.00 O ATOM 827 CB ALA B 363 -2.870 -0.392 5.768 1.00 0.00 C ATOM 0 HA ALA B 363 -3.105 -2.532 5.836 1.00 0.00 H new ATOM 0 HB1 ALA B 363 -2.158 -0.419 4.943 1.00 0.00 H new ATOM 0 HB2 ALA B 363 -3.873 -0.221 5.377 1.00 0.00 H new ATOM 0 HB3 ALA B 363 -2.604 0.416 6.450 1.00 0.00 H new ATOM 835 N ARG B 364 -0.567 -2.498 6.255 1.00 0.00 N ATOM 836 CA ARG B 364 0.827 -2.742 6.712 1.00 0.00 C ATOM 837 C ARG B 364 1.772 -1.881 5.875 1.00 0.00 C ATOM 838 O ARG B 364 1.702 -1.861 4.662 1.00 0.00 O ATOM 839 CB ARG B 364 1.142 -4.226 6.540 1.00 0.00 C ATOM 840 CG ARG B 364 0.289 -5.024 7.527 1.00 0.00 C ATOM 841 CD ARG B 364 0.187 -6.476 7.064 1.00 0.00 C ATOM 842 NE ARG B 364 1.518 -7.134 7.171 1.00 0.00 N ATOM 843 CZ ARG B 364 1.799 -8.162 6.419 1.00 0.00 C ATOM 844 NH1 ARG B 364 0.910 -8.616 5.574 1.00 0.00 N ATOM 845 NH2 ARG B 364 2.965 -8.740 6.510 1.00 0.00 N ATOM 0 H ARG B 364 -0.767 -2.789 5.298 1.00 0.00 H new ATOM 0 HA ARG B 364 0.949 -2.477 7.762 1.00 0.00 H new ATOM 0 HB2 ARG B 364 0.932 -4.541 5.518 1.00 0.00 H new ATOM 0 HB3 ARG B 364 2.201 -4.411 6.720 1.00 0.00 H new ATOM 0 HG2 ARG B 364 0.731 -4.980 8.522 1.00 0.00 H new ATOM 0 HG3 ARG B 364 -0.706 -4.585 7.600 1.00 0.00 H new ATOM 0 HD2 ARG B 364 -0.543 -7.011 7.672 1.00 0.00 H new ATOM 0 HD3 ARG B 364 -0.166 -6.515 6.034 1.00 0.00 H new ATOM 0 HE ARG B 364 2.210 -6.781 7.832 1.00 0.00 H new ATOM 0 HH11 ARG B 364 -0.003 -8.166 5.503 1.00 0.00 H new ATOM 0 HH12 ARG B 364 1.129 -9.420 4.986 1.00 0.00 H new ATOM 0 HH21 ARG B 364 3.659 -8.388 7.170 1.00 0.00 H new ATOM 0 HH22 ARG B 364 3.183 -9.544 5.921 1.00 0.00 H new ATOM 859 N THR B 365 2.640 -1.145 6.515 1.00 0.00 N ATOM 860 CA THR B 365 3.568 -0.260 5.758 1.00 0.00 C ATOM 861 C THR B 365 4.647 -1.094 5.069 1.00 0.00 C ATOM 862 O THR B 365 5.179 -2.028 5.634 1.00 0.00 O ATOM 863 CB THR B 365 4.229 0.729 6.722 1.00 0.00 C ATOM 864 OG1 THR B 365 5.637 0.535 6.705 1.00 0.00 O ATOM 865 CG2 THR B 365 3.697 0.498 8.136 1.00 0.00 C ATOM 0 H THR B 365 2.746 -1.119 7.529 1.00 0.00 H new ATOM 0 HA THR B 365 3.002 0.284 5.002 1.00 0.00 H new ATOM 0 HB THR B 365 3.999 1.748 6.412 1.00 0.00 H new ATOM 0 HG1 THR B 365 6.062 1.168 7.320 1.00 0.00 H new ATOM 0 HG21 THR B 365 4.168 1.202 8.822 1.00 0.00 H new ATOM 0 HG22 THR B 365 2.617 0.647 8.147 1.00 0.00 H new ATOM 0 HG23 THR B 365 3.926 -0.521 8.449 1.00 0.00 H new ATOM 873 N LYS B 366 4.981 -0.750 3.853 1.00 0.00 N ATOM 874 CA LYS B 366 6.036 -1.507 3.125 1.00 0.00 C ATOM 875 C LYS B 366 7.056 -0.520 2.559 1.00 0.00 C ATOM 876 O LYS B 366 6.704 0.542 2.065 1.00 0.00 O ATOM 877 CB LYS B 366 5.411 -2.310 1.979 1.00 0.00 C ATOM 878 CG LYS B 366 5.775 -3.787 2.123 1.00 0.00 C ATOM 879 CD LYS B 366 4.922 -4.420 3.226 1.00 0.00 C ATOM 880 CE LYS B 366 5.393 -5.854 3.476 1.00 0.00 C ATOM 881 NZ LYS B 366 6.388 -5.863 4.586 1.00 0.00 N ATOM 0 H LYS B 366 4.567 0.024 3.334 1.00 0.00 H new ATOM 0 HA LYS B 366 6.527 -2.196 3.813 1.00 0.00 H new ATOM 0 HB2 LYS B 366 4.328 -2.191 1.988 1.00 0.00 H new ATOM 0 HB3 LYS B 366 5.766 -1.930 1.021 1.00 0.00 H new ATOM 0 HG2 LYS B 366 5.611 -4.306 1.179 1.00 0.00 H new ATOM 0 HG3 LYS B 366 6.833 -3.890 2.363 1.00 0.00 H new ATOM 0 HD2 LYS B 366 5.001 -3.835 4.142 1.00 0.00 H new ATOM 0 HD3 LYS B 366 3.872 -4.416 2.935 1.00 0.00 H new ATOM 0 HE2 LYS B 366 4.544 -6.488 3.729 1.00 0.00 H new ATOM 0 HE3 LYS B 366 5.839 -6.265 2.570 1.00 0.00 H new ATOM 0 HZ1 LYS B 366 6.709 -6.837 4.757 1.00 0.00 H new ATOM 0 HZ2 LYS B 366 7.203 -5.271 4.327 1.00 0.00 H new ATOM 0 HZ3 LYS B 366 5.948 -5.487 5.450 1.00 0.00 H new ATOM 895 N GLN B 367 8.318 -0.861 2.635 1.00 0.00 N ATOM 896 CA GLN B 367 9.384 0.042 2.118 1.00 0.00 C ATOM 897 C GLN B 367 10.141 -0.660 0.992 1.00 0.00 C ATOM 898 O GLN B 367 10.333 -1.859 1.021 1.00 0.00 O ATOM 899 CB GLN B 367 10.366 0.354 3.251 1.00 0.00 C ATOM 900 CG GLN B 367 11.276 -0.856 3.491 1.00 0.00 C ATOM 901 CD GLN B 367 12.019 -0.677 4.817 1.00 0.00 C ATOM 902 OE1 GLN B 367 11.447 -0.234 5.793 1.00 0.00 O ATOM 903 NE2 GLN B 367 13.281 -1.004 4.892 1.00 0.00 N ATOM 0 H GLN B 367 8.655 -1.735 3.038 1.00 0.00 H new ATOM 0 HA GLN B 367 8.934 0.962 1.745 1.00 0.00 H new ATOM 0 HB2 GLN B 367 10.966 1.228 2.996 1.00 0.00 H new ATOM 0 HB3 GLN B 367 9.820 0.597 4.162 1.00 0.00 H new ATOM 0 HG2 GLN B 367 10.684 -1.771 3.513 1.00 0.00 H new ATOM 0 HG3 GLN B 367 11.989 -0.957 2.673 1.00 0.00 H new ATOM 0 HE21 GLN B 367 13.761 -1.376 4.072 1.00 0.00 H new ATOM 0 HE22 GLN B 367 13.787 -0.888 5.770 1.00 0.00 H new