USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 321 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 299 CYS SG : rot 10:sc= 0.178 USER MOD Set 1.2: A 302 CYS SG : rot -50:sc= 0.713 USER MOD Set 1.3: A 319 HIS : +bothHN:sc= 0.174 K(o=-1.2,f=-11!) USER MOD Set 1.4: A 322 CYS SG : rot -160:sc= -2.29! USER MOD Set 2.1: A 311 CYS SG : rot -174:sc= 0.304! USER MOD Set 2.2: A 314 CYS SG : rot 77:sc= 2.07 USER MOD Set 2.3: A 337 CYS SG : rot 81:sc= 0.882 USER MOD Set 2.4: A 339 SER OG : rot 119:sc= 1.69 USER MOD Set 2.5: A 340 CYS SG : rot 168:sc= 2.48 USER MOD Single : A 295 ASN : amide:sc= -1.74 K(o=-1.7,f=-5.3!) USER MOD Single : A 310 CYS SG : rot 35:sc= 0.127 USER MOD Single : A 324 SER OG : rot 180:sc= 0 USER MOD Single : A 332 SER OG : rot 180:sc= 0 USER MOD Single : A 334 THR OG1 : rot 43:sc= 0.0568 USER MOD Single : A 338 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N ASN A 295 -6.895 -1.432 -0.918 1.00 0.00 N ATOM 86 CA ASN A 295 -5.717 -0.579 -0.945 1.00 0.00 C ATOM 87 C ASN A 295 -5.735 0.371 0.242 1.00 0.00 C ATOM 88 O ASN A 295 -6.799 0.835 0.657 1.00 0.00 O ATOM 89 CB ASN A 295 -5.679 0.234 -2.240 1.00 0.00 C ATOM 90 CG ASN A 295 -4.480 1.158 -2.315 1.00 0.00 C ATOM 91 OD1 ASN A 295 -3.405 0.845 -1.815 1.00 0.00 O ATOM 92 ND2 ASN A 295 -4.665 2.311 -2.931 1.00 0.00 N ATOM 0 HA ASN A 295 -4.831 -1.212 -0.892 1.00 0.00 H new ATOM 0 HB2 ASN A 295 -5.662 -0.447 -3.091 1.00 0.00 H new ATOM 0 HB3 ASN A 295 -6.592 0.823 -2.321 1.00 0.00 H new ATOM 0 HD21 ASN A 295 -3.898 2.979 -3.004 1.00 0.00 H new ATOM 0 HD22 ASN A 295 -5.575 2.534 -3.334 1.00 0.00 H new ATOM 99 N GLU A 296 -4.567 0.640 0.805 1.00 0.00 N ATOM 100 CA GLU A 296 -4.446 1.635 1.853 1.00 0.00 C ATOM 101 C GLU A 296 -4.293 3.017 1.234 1.00 0.00 C ATOM 102 O GLU A 296 -3.454 3.218 0.366 1.00 0.00 O ATOM 103 CB GLU A 296 -3.240 1.337 2.752 1.00 0.00 C ATOM 104 CG GLU A 296 -3.405 0.098 3.609 1.00 0.00 C ATOM 105 CD GLU A 296 -4.493 0.255 4.652 1.00 0.00 C ATOM 106 OE1 GLU A 296 -5.664 -0.039 4.341 1.00 0.00 O ATOM 107 OE2 GLU A 296 -4.187 0.676 5.779 1.00 0.00 O ATOM 0 H GLU A 296 -3.691 0.182 0.552 1.00 0.00 H new ATOM 0 HA GLU A 296 -5.349 1.604 2.463 1.00 0.00 H new ATOM 0 HB2 GLU A 296 -2.354 1.220 2.128 1.00 0.00 H new ATOM 0 HB3 GLU A 296 -3.062 2.195 3.401 1.00 0.00 H new ATOM 0 HG2 GLU A 296 -3.639 -0.753 2.970 1.00 0.00 H new ATOM 0 HG3 GLU A 296 -2.460 -0.125 4.105 1.00 0.00 H new ATOM 114 N ASP A 297 -5.092 3.962 1.696 1.00 0.00 N ATOM 115 CA ASP A 297 -5.024 5.329 1.191 1.00 0.00 C ATOM 116 C ASP A 297 -3.949 6.128 1.908 1.00 0.00 C ATOM 117 O ASP A 297 -4.096 7.335 2.114 1.00 0.00 O ATOM 118 CB ASP A 297 -6.370 6.040 1.336 1.00 0.00 C ATOM 119 CG ASP A 297 -7.338 5.704 0.220 1.00 0.00 C ATOM 120 OD1 ASP A 297 -8.029 4.670 0.315 1.00 0.00 O ATOM 121 OD2 ASP A 297 -7.423 6.489 -0.750 1.00 0.00 O ATOM 0 H ASP A 297 -5.796 3.812 2.419 1.00 0.00 H new ATOM 0 HA ASP A 297 -4.770 5.267 0.133 1.00 0.00 H new ATOM 0 HB2 ASP A 297 -6.817 5.768 2.292 1.00 0.00 H new ATOM 0 HB3 ASP A 297 -6.206 7.117 1.355 1.00 0.00 H new ATOM 126 N GLU A 298 -2.873 5.468 2.294 1.00 0.00 N ATOM 127 CA GLU A 298 -1.821 6.115 3.053 1.00 0.00 C ATOM 128 C GLU A 298 -0.474 5.886 2.383 1.00 0.00 C ATOM 129 O GLU A 298 -0.136 4.759 2.022 1.00 0.00 O ATOM 130 CB GLU A 298 -1.771 5.558 4.481 1.00 0.00 C ATOM 131 CG GLU A 298 -1.669 4.040 4.526 1.00 0.00 C ATOM 132 CD GLU A 298 -1.075 3.518 5.818 1.00 0.00 C ATOM 133 OE1 GLU A 298 -1.764 3.552 6.853 1.00 0.00 O ATOM 134 OE2 GLU A 298 0.085 3.068 5.794 1.00 0.00 O ATOM 0 H GLU A 298 -2.705 4.482 2.094 1.00 0.00 H new ATOM 0 HA GLU A 298 -2.035 7.183 3.089 1.00 0.00 H new ATOM 0 HB2 GLU A 298 -0.917 5.989 5.003 1.00 0.00 H new ATOM 0 HB3 GLU A 298 -2.665 5.872 5.019 1.00 0.00 H new ATOM 0 HG2 GLU A 298 -2.662 3.612 4.392 1.00 0.00 H new ATOM 0 HG3 GLU A 298 -1.059 3.699 3.690 1.00 0.00 H new ATOM 141 N CYS A 299 0.278 6.951 2.191 1.00 0.00 N ATOM 142 CA CYS A 299 1.670 6.812 1.823 1.00 0.00 C ATOM 143 C CYS A 299 2.494 6.672 3.083 1.00 0.00 C ATOM 144 O CYS A 299 2.695 7.645 3.812 1.00 0.00 O ATOM 145 CB CYS A 299 2.162 8.009 1.007 1.00 0.00 C ATOM 146 SG CYS A 299 3.930 7.915 0.572 1.00 0.00 S ATOM 0 H CYS A 299 -0.048 7.913 2.283 1.00 0.00 H new ATOM 0 HA CYS A 299 1.778 5.926 1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 299 1.574 8.081 0.092 1.00 0.00 H new ATOM 0 HB3 CYS A 299 1.983 8.923 1.573 1.00 0.00 H new ATOM 0 HG CYS A 299 4.387 6.734 0.867 1.00 0.00 H new ATOM 151 N ALA A 300 2.924 5.445 3.353 1.00 0.00 N ATOM 152 CA ALA A 300 3.708 5.112 4.546 1.00 0.00 C ATOM 153 C ALA A 300 4.820 6.121 4.844 1.00 0.00 C ATOM 154 O ALA A 300 5.182 6.322 5.999 1.00 0.00 O ATOM 155 CB ALA A 300 4.295 3.717 4.406 1.00 0.00 C ATOM 0 H ALA A 300 2.739 4.644 2.749 1.00 0.00 H new ATOM 0 HA ALA A 300 3.021 5.149 5.392 1.00 0.00 H new ATOM 0 HB1 ALA A 300 4.876 3.476 5.296 1.00 0.00 H new ATOM 0 HB2 ALA A 300 3.489 2.993 4.292 1.00 0.00 H new ATOM 0 HB3 ALA A 300 4.942 3.681 3.529 1.00 0.00 H new ATOM 161 N VAL A 301 5.351 6.759 3.804 1.00 0.00 N ATOM 162 CA VAL A 301 6.441 7.709 3.978 1.00 0.00 C ATOM 163 C VAL A 301 5.970 9.027 4.609 1.00 0.00 C ATOM 164 O VAL A 301 6.414 9.387 5.698 1.00 0.00 O ATOM 165 CB VAL A 301 7.135 8.014 2.629 1.00 0.00 C ATOM 166 CG1 VAL A 301 8.349 8.906 2.837 1.00 0.00 C ATOM 167 CG2 VAL A 301 7.533 6.723 1.928 1.00 0.00 C ATOM 0 H VAL A 301 5.045 6.635 2.839 1.00 0.00 H new ATOM 0 HA VAL A 301 7.151 7.237 4.657 1.00 0.00 H new ATOM 0 HB VAL A 301 6.427 8.546 1.994 1.00 0.00 H new ATOM 0 HG11 VAL A 301 8.821 9.108 1.876 1.00 0.00 H new ATOM 0 HG12 VAL A 301 8.036 9.846 3.292 1.00 0.00 H new ATOM 0 HG13 VAL A 301 9.061 8.405 3.493 1.00 0.00 H new ATOM 0 HG21 VAL A 301 8.019 6.958 0.981 1.00 0.00 H new ATOM 0 HG22 VAL A 301 8.222 6.163 2.561 1.00 0.00 H new ATOM 0 HG23 VAL A 301 6.643 6.122 1.739 1.00 0.00 H new ATOM 177 N CYS A 302 5.075 9.743 3.934 1.00 0.00 N ATOM 178 CA CYS A 302 4.702 11.092 4.364 1.00 0.00 C ATOM 179 C CYS A 302 3.315 11.157 5.011 1.00 0.00 C ATOM 180 O CYS A 302 2.868 12.231 5.413 1.00 0.00 O ATOM 181 CB CYS A 302 4.765 12.050 3.176 1.00 0.00 C ATOM 182 SG CYS A 302 3.724 11.541 1.775 1.00 0.00 S ATOM 0 H CYS A 302 4.597 9.417 3.094 1.00 0.00 H new ATOM 0 HA CYS A 302 5.420 11.389 5.129 1.00 0.00 H new ATOM 0 HB2 CYS A 302 4.458 13.043 3.504 1.00 0.00 H new ATOM 0 HB3 CYS A 302 5.799 12.131 2.839 1.00 0.00 H new ATOM 0 HG CYS A 302 3.963 10.296 1.486 1.00 0.00 H new ATOM 187 N ARG A 303 2.645 10.006 5.114 1.00 0.00 N ATOM 188 CA ARG A 303 1.323 9.912 5.751 1.00 0.00 C ATOM 189 C ARG A 303 0.282 10.766 5.006 1.00 0.00 C ATOM 190 O ARG A 303 -0.616 11.351 5.607 1.00 0.00 O ATOM 191 CB ARG A 303 1.425 10.313 7.232 1.00 0.00 C ATOM 192 CG ARG A 303 0.168 10.050 8.048 1.00 0.00 C ATOM 193 CD ARG A 303 -0.363 8.640 7.851 1.00 0.00 C ATOM 194 NE ARG A 303 0.657 7.621 8.084 1.00 0.00 N ATOM 195 CZ ARG A 303 0.423 6.313 8.018 1.00 0.00 C ATOM 196 NH1 ARG A 303 -0.805 5.866 7.795 1.00 0.00 N ATOM 197 NH2 ARG A 303 1.421 5.458 8.178 1.00 0.00 N ATOM 0 H ARG A 303 2.999 9.117 4.761 1.00 0.00 H new ATOM 0 HA ARG A 303 0.983 8.878 5.697 1.00 0.00 H new ATOM 0 HB2 ARG A 303 2.256 9.772 7.685 1.00 0.00 H new ATOM 0 HB3 ARG A 303 1.665 11.374 7.292 1.00 0.00 H new ATOM 0 HG2 ARG A 303 0.383 10.211 9.104 1.00 0.00 H new ATOM 0 HG3 ARG A 303 -0.602 10.768 7.767 1.00 0.00 H new ATOM 0 HD2 ARG A 303 -1.201 8.473 8.528 1.00 0.00 H new ATOM 0 HD3 ARG A 303 -0.748 8.539 6.836 1.00 0.00 H new ATOM 0 HE ARG A 303 1.602 7.930 8.310 1.00 0.00 H new ATOM 0 HH11 ARG A 303 -1.574 6.525 7.673 1.00 0.00 H new ATOM 0 HH12 ARG A 303 -0.981 4.863 7.745 1.00 0.00 H new ATOM 0 HH21 ARG A 303 2.365 5.803 8.351 1.00 0.00 H new ATOM 0 HH22 ARG A 303 1.246 4.454 8.128 1.00 0.00 H new ATOM 211 N ASP A 304 0.401 10.821 3.682 1.00 0.00 N ATOM 212 CA ASP A 304 -0.542 11.577 2.857 1.00 0.00 C ATOM 213 C ASP A 304 -1.095 10.666 1.758 1.00 0.00 C ATOM 214 O ASP A 304 -0.593 9.556 1.564 1.00 0.00 O ATOM 215 CB ASP A 304 0.156 12.803 2.248 1.00 0.00 C ATOM 216 CG ASP A 304 -0.816 13.887 1.809 1.00 0.00 C ATOM 217 OD1 ASP A 304 -1.364 13.793 0.701 1.00 0.00 O ATOM 218 OD2 ASP A 304 -1.026 14.848 2.580 1.00 0.00 O ATOM 0 H ASP A 304 1.139 10.353 3.157 1.00 0.00 H new ATOM 0 HA ASP A 304 -1.369 11.929 3.474 1.00 0.00 H new ATOM 0 HB2 ASP A 304 0.849 13.219 2.979 1.00 0.00 H new ATOM 0 HB3 ASP A 304 0.750 12.487 1.390 1.00 0.00 H new ATOM 223 N GLY A 305 -2.126 11.123 1.050 1.00 0.00 N ATOM 224 CA GLY A 305 -2.737 10.319 0.008 1.00 0.00 C ATOM 225 C GLY A 305 -2.717 11.021 -1.327 1.00 0.00 C ATOM 226 O GLY A 305 -1.778 11.754 -1.638 1.00 0.00 O ATOM 0 H GLY A 305 -2.550 12.041 1.182 1.00 0.00 H new ATOM 0 HA2 GLY A 305 -2.210 9.368 -0.074 1.00 0.00 H new ATOM 0 HA3 GLY A 305 -3.767 10.090 0.283 1.00 0.00 H new ATOM 230 N GLY A 306 -3.746 10.813 -2.133 1.00 0.00 N ATOM 231 CA GLY A 306 -3.822 11.488 -3.420 1.00 0.00 C ATOM 232 C GLY A 306 -3.280 10.650 -4.552 1.00 0.00 C ATOM 233 O GLY A 306 -3.866 9.630 -4.914 1.00 0.00 O ATOM 0 H GLY A 306 -4.529 10.193 -1.925 1.00 0.00 H new ATOM 0 HA2 GLY A 306 -4.860 11.746 -3.629 1.00 0.00 H new ATOM 0 HA3 GLY A 306 -3.266 12.424 -3.368 1.00 0.00 H new ATOM 237 N GLU A 307 -2.147 11.072 -5.111 1.00 0.00 N ATOM 238 CA GLU A 307 -1.528 10.365 -6.225 1.00 0.00 C ATOM 239 C GLU A 307 -0.719 9.182 -5.722 1.00 0.00 C ATOM 240 O GLU A 307 0.514 9.202 -5.711 1.00 0.00 O ATOM 241 CB GLU A 307 -0.633 11.315 -7.025 1.00 0.00 C ATOM 242 CG GLU A 307 -1.404 12.375 -7.796 1.00 0.00 C ATOM 243 CD GLU A 307 -2.239 11.786 -8.914 1.00 0.00 C ATOM 244 OE1 GLU A 307 -3.335 11.258 -8.630 1.00 0.00 O ATOM 245 OE2 GLU A 307 -1.804 11.846 -10.081 1.00 0.00 O ATOM 0 H GLU A 307 -1.639 11.903 -4.808 1.00 0.00 H new ATOM 0 HA GLU A 307 -2.317 9.993 -6.878 1.00 0.00 H new ATOM 0 HB2 GLU A 307 0.061 11.807 -6.343 1.00 0.00 H new ATOM 0 HB3 GLU A 307 -0.034 10.733 -7.725 1.00 0.00 H new ATOM 0 HG2 GLU A 307 -2.053 12.919 -7.110 1.00 0.00 H new ATOM 0 HG3 GLU A 307 -0.703 13.098 -8.213 1.00 0.00 H new ATOM 252 N LEU A 308 -1.421 8.150 -5.293 1.00 0.00 N ATOM 253 CA LEU A 308 -0.785 6.980 -4.711 1.00 0.00 C ATOM 254 C LEU A 308 -0.666 5.854 -5.729 1.00 0.00 C ATOM 255 O LEU A 308 -1.500 5.704 -6.621 1.00 0.00 O ATOM 256 CB LEU A 308 -1.575 6.494 -3.499 1.00 0.00 C ATOM 257 CG LEU A 308 -1.540 7.419 -2.282 1.00 0.00 C ATOM 258 CD1 LEU A 308 -2.435 6.879 -1.180 1.00 0.00 C ATOM 259 CD2 LEU A 308 -0.114 7.575 -1.775 1.00 0.00 C ATOM 0 H LEU A 308 -2.439 8.097 -5.337 1.00 0.00 H new ATOM 0 HA LEU A 308 0.218 7.269 -4.397 1.00 0.00 H new ATOM 0 HB2 LEU A 308 -2.614 6.351 -3.797 1.00 0.00 H new ATOM 0 HB3 LEU A 308 -1.191 5.518 -3.204 1.00 0.00 H new ATOM 0 HG LEU A 308 -1.911 8.399 -2.582 1.00 0.00 H new ATOM 0 HD11 LEU A 308 -2.399 7.549 -0.321 1.00 0.00 H new ATOM 0 HD12 LEU A 308 -3.460 6.811 -1.544 1.00 0.00 H new ATOM 0 HD13 LEU A 308 -2.089 5.889 -0.883 1.00 0.00 H new ATOM 0 HD21 LEU A 308 -0.106 8.236 -0.909 1.00 0.00 H new ATOM 0 HD22 LEU A 308 0.280 6.599 -1.490 1.00 0.00 H new ATOM 0 HD23 LEU A 308 0.508 8.001 -2.562 1.00 0.00 H new ATOM 271 N ILE A 309 0.374 5.059 -5.566 1.00 0.00 N ATOM 272 CA ILE A 309 0.566 3.860 -6.357 1.00 0.00 C ATOM 273 C ILE A 309 0.609 2.661 -5.417 1.00 0.00 C ATOM 274 O ILE A 309 1.479 2.571 -4.547 1.00 0.00 O ATOM 275 CB ILE A 309 1.853 3.924 -7.221 1.00 0.00 C ATOM 276 CG1 ILE A 309 2.095 2.587 -7.928 1.00 0.00 C ATOM 277 CG2 ILE A 309 3.068 4.328 -6.391 1.00 0.00 C ATOM 278 CD1 ILE A 309 3.319 2.575 -8.816 1.00 0.00 C ATOM 0 H ILE A 309 1.110 5.227 -4.880 1.00 0.00 H new ATOM 0 HA ILE A 309 -0.268 3.766 -7.053 1.00 0.00 H new ATOM 0 HB ILE A 309 1.705 4.694 -7.979 1.00 0.00 H new ATOM 0 HG12 ILE A 309 2.196 1.803 -7.177 1.00 0.00 H new ATOM 0 HG13 ILE A 309 1.220 2.342 -8.529 1.00 0.00 H new ATOM 0 HG21 ILE A 309 3.950 4.362 -7.030 1.00 0.00 H new ATOM 0 HG22 ILE A 309 2.899 5.312 -5.953 1.00 0.00 H new ATOM 0 HG23 ILE A 309 3.224 3.599 -5.596 1.00 0.00 H new ATOM 0 HD11 ILE A 309 3.422 1.594 -9.281 1.00 0.00 H new ATOM 0 HD12 ILE A 309 3.214 3.334 -9.591 1.00 0.00 H new ATOM 0 HD13 ILE A 309 4.205 2.788 -8.217 1.00 0.00 H new ATOM 290 N CYS A 310 -0.362 1.771 -5.550 1.00 0.00 N ATOM 291 CA CYS A 310 -0.471 0.625 -4.663 1.00 0.00 C ATOM 292 C CYS A 310 0.234 -0.583 -5.253 1.00 0.00 C ATOM 293 O CYS A 310 0.093 -0.881 -6.441 1.00 0.00 O ATOM 294 CB CYS A 310 -1.942 0.307 -4.424 1.00 0.00 C ATOM 295 SG CYS A 310 -2.938 0.246 -5.929 1.00 0.00 S ATOM 0 H CYS A 310 -1.087 1.821 -6.266 1.00 0.00 H new ATOM 0 HA CYS A 310 0.009 0.868 -3.715 1.00 0.00 H new ATOM 0 HB2 CYS A 310 -2.017 -0.653 -3.913 1.00 0.00 H new ATOM 0 HB3 CYS A 310 -2.361 1.058 -3.754 1.00 0.00 H new ATOM 0 HG CYS A 310 -2.224 -0.237 -6.902 1.00 0.00 H new ATOM 301 N CYS A 311 1.008 -1.259 -4.418 1.00 0.00 N ATOM 302 CA CYS A 311 1.713 -2.458 -4.835 1.00 0.00 C ATOM 303 C CYS A 311 0.742 -3.587 -5.188 1.00 0.00 C ATOM 304 O CYS A 311 -0.339 -3.706 -4.610 1.00 0.00 O ATOM 305 CB CYS A 311 2.657 -2.906 -3.719 1.00 0.00 C ATOM 306 SG CYS A 311 3.627 -4.398 -4.109 1.00 0.00 S ATOM 0 H CYS A 311 1.163 -0.995 -3.445 1.00 0.00 H new ATOM 0 HA CYS A 311 2.286 -2.224 -5.732 1.00 0.00 H new ATOM 0 HB2 CYS A 311 3.343 -2.090 -3.491 1.00 0.00 H new ATOM 0 HB3 CYS A 311 2.073 -3.092 -2.818 1.00 0.00 H new ATOM 0 HG CYS A 311 4.300 -4.765 -3.059 1.00 0.00 H new ATOM 311 N ASP A 312 1.163 -4.415 -6.134 1.00 0.00 N ATOM 312 CA ASP A 312 0.364 -5.547 -6.616 1.00 0.00 C ATOM 313 C ASP A 312 0.428 -6.714 -5.624 1.00 0.00 C ATOM 314 O ASP A 312 -0.373 -7.647 -5.680 1.00 0.00 O ATOM 315 CB ASP A 312 0.864 -5.992 -7.990 1.00 0.00 C ATOM 316 CG ASP A 312 0.125 -7.201 -8.534 1.00 0.00 C ATOM 317 OD1 ASP A 312 -1.092 -7.093 -8.806 1.00 0.00 O ATOM 318 OD2 ASP A 312 0.762 -8.261 -8.706 1.00 0.00 O ATOM 0 H ASP A 312 2.069 -4.326 -6.594 1.00 0.00 H new ATOM 0 HA ASP A 312 -0.675 -5.228 -6.703 1.00 0.00 H new ATOM 0 HB2 ASP A 312 0.760 -5.165 -8.692 1.00 0.00 H new ATOM 0 HB3 ASP A 312 1.927 -6.223 -7.925 1.00 0.00 H new ATOM 323 N GLY A 313 1.374 -6.633 -4.709 1.00 0.00 N ATOM 324 CA GLY A 313 1.546 -7.685 -3.730 1.00 0.00 C ATOM 325 C GLY A 313 1.145 -7.243 -2.330 1.00 0.00 C ATOM 326 O GLY A 313 0.588 -8.018 -1.555 1.00 0.00 O ATOM 0 H GLY A 313 2.030 -5.856 -4.624 1.00 0.00 H new ATOM 0 HA2 GLY A 313 0.949 -8.550 -4.020 1.00 0.00 H new ATOM 0 HA3 GLY A 313 2.588 -8.005 -3.723 1.00 0.00 H new ATOM 330 N CYS A 314 1.427 -5.988 -2.021 1.00 0.00 N ATOM 331 CA CYS A 314 1.119 -5.428 -0.714 1.00 0.00 C ATOM 332 C CYS A 314 0.139 -4.271 -0.869 1.00 0.00 C ATOM 333 O CYS A 314 0.319 -3.428 -1.748 1.00 0.00 O ATOM 334 CB CYS A 314 2.396 -4.961 -0.020 1.00 0.00 C ATOM 335 SG CYS A 314 3.594 -6.300 0.282 1.00 0.00 S ATOM 0 H CYS A 314 1.872 -5.332 -2.663 1.00 0.00 H new ATOM 0 HA CYS A 314 0.660 -6.199 -0.096 1.00 0.00 H new ATOM 0 HB2 CYS A 314 2.870 -4.191 -0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 314 2.134 -4.498 0.931 1.00 0.00 H new ATOM 0 HG CYS A 314 4.210 -6.590 -0.826 1.00 0.00 H new ATOM 340 N PRO A 315 -0.902 -4.205 -0.029 1.00 0.00 N ATOM 341 CA PRO A 315 -1.917 -3.140 -0.098 1.00 0.00 C ATOM 342 C PRO A 315 -1.386 -1.770 0.343 1.00 0.00 C ATOM 343 O PRO A 315 -2.150 -0.815 0.479 1.00 0.00 O ATOM 344 CB PRO A 315 -3.003 -3.627 0.865 1.00 0.00 C ATOM 345 CG PRO A 315 -2.293 -4.516 1.826 1.00 0.00 C ATOM 346 CD PRO A 315 -1.188 -5.173 1.054 1.00 0.00 C ATOM 0 HA PRO A 315 -2.263 -2.983 -1.120 1.00 0.00 H new ATOM 0 HB2 PRO A 315 -3.480 -2.792 1.378 1.00 0.00 H new ATOM 0 HB3 PRO A 315 -3.788 -4.166 0.335 1.00 0.00 H new ATOM 0 HG2 PRO A 315 -1.895 -3.944 2.664 1.00 0.00 H new ATOM 0 HG3 PRO A 315 -2.972 -5.260 2.242 1.00 0.00 H new ATOM 0 HD2 PRO A 315 -0.311 -5.348 1.678 1.00 0.00 H new ATOM 0 HD3 PRO A 315 -1.495 -6.140 0.657 1.00 0.00 H new ATOM 354 N ARG A 316 -0.084 -1.687 0.579 1.00 0.00 N ATOM 355 CA ARG A 316 0.549 -0.423 0.931 1.00 0.00 C ATOM 356 C ARG A 316 0.667 0.483 -0.286 1.00 0.00 C ATOM 357 O ARG A 316 1.027 0.032 -1.384 1.00 0.00 O ATOM 358 CB ARG A 316 1.938 -0.643 1.542 1.00 0.00 C ATOM 359 CG ARG A 316 1.927 -1.441 2.833 1.00 0.00 C ATOM 360 CD ARG A 316 3.245 -1.311 3.572 1.00 0.00 C ATOM 361 NE ARG A 316 4.397 -1.691 2.757 1.00 0.00 N ATOM 362 CZ ARG A 316 5.589 -2.016 3.258 1.00 0.00 C ATOM 363 NH1 ARG A 316 5.772 -2.051 4.567 1.00 0.00 N ATOM 364 NH2 ARG A 316 6.599 -2.314 2.448 1.00 0.00 N ATOM 0 H ARG A 316 0.555 -2.481 0.533 1.00 0.00 H new ATOM 0 HA ARG A 316 -0.086 0.058 1.675 1.00 0.00 H new ATOM 0 HB2 ARG A 316 2.566 -1.158 0.815 1.00 0.00 H new ATOM 0 HB3 ARG A 316 2.398 0.327 1.731 1.00 0.00 H new ATOM 0 HG2 ARG A 316 1.114 -1.094 3.471 1.00 0.00 H new ATOM 0 HG3 ARG A 316 1.733 -2.491 2.613 1.00 0.00 H new ATOM 0 HD2 ARG A 316 3.368 -0.281 3.906 1.00 0.00 H new ATOM 0 HD3 ARG A 316 3.217 -1.935 4.465 1.00 0.00 H new ATOM 0 HE ARG A 316 4.282 -1.709 1.744 1.00 0.00 H new ATOM 0 HH11 ARG A 316 5.000 -1.829 5.196 1.00 0.00 H new ATOM 0 HH12 ARG A 316 6.685 -2.300 4.948 1.00 0.00 H new ATOM 0 HH21 ARG A 316 6.465 -2.295 1.437 1.00 0.00 H new ATOM 0 HH22 ARG A 316 7.509 -2.562 2.837 1.00 0.00 H new ATOM 378 N ALA A 317 0.360 1.756 -0.090 1.00 0.00 N ATOM 379 CA ALA A 317 0.462 2.741 -1.151 1.00 0.00 C ATOM 380 C ALA A 317 1.618 3.696 -0.884 1.00 0.00 C ATOM 381 O ALA A 317 2.017 3.902 0.268 1.00 0.00 O ATOM 382 CB ALA A 317 -0.841 3.504 -1.285 1.00 0.00 C ATOM 0 H ALA A 317 0.036 2.131 0.801 1.00 0.00 H new ATOM 0 HA ALA A 317 0.658 2.223 -2.090 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -0.751 4.240 -2.084 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -1.647 2.809 -1.520 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -1.063 4.013 -0.347 1.00 0.00 H new ATOM 388 N PHE A 318 2.153 4.268 -1.955 1.00 0.00 N ATOM 389 CA PHE A 318 3.296 5.167 -1.853 1.00 0.00 C ATOM 390 C PHE A 318 3.199 6.259 -2.901 1.00 0.00 C ATOM 391 O PHE A 318 2.461 6.124 -3.875 1.00 0.00 O ATOM 392 CB PHE A 318 4.604 4.389 -2.045 1.00 0.00 C ATOM 393 CG PHE A 318 4.831 3.301 -1.022 1.00 0.00 C ATOM 394 CD1 PHE A 318 5.311 3.602 0.244 1.00 0.00 C ATOM 395 CD2 PHE A 318 4.554 1.979 -1.335 1.00 0.00 C ATOM 396 CE1 PHE A 318 5.513 2.605 1.178 1.00 0.00 C ATOM 397 CE2 PHE A 318 4.754 0.977 -0.399 1.00 0.00 C ATOM 398 CZ PHE A 318 5.232 1.292 0.856 1.00 0.00 C ATOM 0 H PHE A 318 1.813 4.125 -2.906 1.00 0.00 H new ATOM 0 HA PHE A 318 3.291 5.619 -0.861 1.00 0.00 H new ATOM 0 HB2 PHE A 318 4.606 3.944 -3.040 1.00 0.00 H new ATOM 0 HB3 PHE A 318 5.439 5.088 -2.007 1.00 0.00 H new ATOM 0 HD1 PHE A 318 5.529 4.628 0.502 1.00 0.00 H new ATOM 0 HD2 PHE A 318 4.179 1.728 -2.316 1.00 0.00 H new ATOM 0 HE1 PHE A 318 5.890 2.852 2.159 1.00 0.00 H new ATOM 0 HE2 PHE A 318 4.536 -0.050 -0.652 1.00 0.00 H new ATOM 0 HZ PHE A 318 5.386 0.512 1.587 1.00 0.00 H new ATOM 408 N HIS A 319 3.920 7.351 -2.682 1.00 0.00 N ATOM 409 CA HIS A 319 4.013 8.415 -3.672 1.00 0.00 C ATOM 410 C HIS A 319 5.253 8.223 -4.532 1.00 0.00 C ATOM 411 O HIS A 319 6.256 7.677 -4.060 1.00 0.00 O ATOM 412 CB HIS A 319 4.057 9.795 -3.013 1.00 0.00 C ATOM 413 CG HIS A 319 2.762 10.232 -2.410 1.00 0.00 C ATOM 414 ND1 HIS A 319 2.652 10.513 -1.077 1.00 0.00 N ATOM 415 CD2 HIS A 319 1.568 10.455 -3.006 1.00 0.00 C ATOM 416 CE1 HIS A 319 1.404 10.896 -0.885 1.00 0.00 C ATOM 417 NE2 HIS A 319 0.714 10.877 -2.022 1.00 0.00 N ATOM 0 H HIS A 319 4.449 7.523 -1.827 1.00 0.00 H new ATOM 0 HA HIS A 319 3.121 8.363 -4.296 1.00 0.00 H new ATOM 0 HB2 HIS A 319 4.822 9.789 -2.236 1.00 0.00 H new ATOM 0 HB3 HIS A 319 4.364 10.530 -3.757 1.00 0.00 H new ATOM 0 HD1 HIS A 319 3.386 10.441 -0.373 1.00 0.00 H new ATOM 0 HD2 HIS A 319 1.334 10.326 -4.052 1.00 0.00 H new ATOM 0 HE1 HIS A 319 0.996 11.187 0.071 1.00 0.00 H new ATOM 0 HE2 HIS A 319 -0.267 11.129 -2.139 1.00 0.00 H new ATOM 425 N LEU A 320 5.185 8.689 -5.768 1.00 0.00 N ATOM 426 CA LEU A 320 6.229 8.434 -6.760 1.00 0.00 C ATOM 427 C LEU A 320 7.614 8.838 -6.256 1.00 0.00 C ATOM 428 O LEU A 320 8.520 8.005 -6.189 1.00 0.00 O ATOM 429 CB LEU A 320 5.914 9.178 -8.056 1.00 0.00 C ATOM 430 CG LEU A 320 4.616 8.763 -8.741 1.00 0.00 C ATOM 431 CD1 LEU A 320 4.385 9.611 -9.984 1.00 0.00 C ATOM 432 CD2 LEU A 320 4.643 7.286 -9.107 1.00 0.00 C ATOM 0 H LEU A 320 4.410 9.253 -6.116 1.00 0.00 H new ATOM 0 HA LEU A 320 6.245 7.360 -6.945 1.00 0.00 H new ATOM 0 HB2 LEU A 320 5.868 10.246 -7.842 1.00 0.00 H new ATOM 0 HB3 LEU A 320 6.739 9.028 -8.753 1.00 0.00 H new ATOM 0 HG LEU A 320 3.794 8.925 -8.044 1.00 0.00 H new ATOM 0 HD11 LEU A 320 3.456 9.306 -10.465 1.00 0.00 H new ATOM 0 HD12 LEU A 320 4.319 10.661 -9.701 1.00 0.00 H new ATOM 0 HD13 LEU A 320 5.215 9.474 -10.678 1.00 0.00 H new ATOM 0 HD21 LEU A 320 3.706 7.015 -9.594 1.00 0.00 H new ATOM 0 HD22 LEU A 320 5.474 7.095 -9.786 1.00 0.00 H new ATOM 0 HD23 LEU A 320 4.768 6.689 -8.203 1.00 0.00 H new ATOM 444 N ALA A 321 7.771 10.103 -5.884 1.00 0.00 N ATOM 445 CA ALA A 321 9.068 10.619 -5.471 1.00 0.00 C ATOM 446 C ALA A 321 9.377 10.260 -4.029 1.00 0.00 C ATOM 447 O ALA A 321 10.528 10.315 -3.595 1.00 0.00 O ATOM 448 CB ALA A 321 9.120 12.125 -5.666 1.00 0.00 C ATOM 0 H ALA A 321 7.016 10.789 -5.860 1.00 0.00 H new ATOM 0 HA ALA A 321 9.829 10.153 -6.097 1.00 0.00 H new ATOM 0 HB1 ALA A 321 10.095 12.499 -5.354 1.00 0.00 H new ATOM 0 HB2 ALA A 321 8.961 12.361 -6.718 1.00 0.00 H new ATOM 0 HB3 ALA A 321 8.341 12.597 -5.066 1.00 0.00 H new ATOM 454 N CYS A 322 8.349 9.892 -3.277 1.00 0.00 N ATOM 455 CA CYS A 322 8.527 9.484 -1.898 1.00 0.00 C ATOM 456 C CYS A 322 9.150 8.093 -1.822 1.00 0.00 C ATOM 457 O CYS A 322 9.659 7.683 -0.777 1.00 0.00 O ATOM 458 CB CYS A 322 7.193 9.516 -1.151 1.00 0.00 C ATOM 459 SG CYS A 322 6.450 11.178 -1.049 1.00 0.00 S ATOM 0 H CYS A 322 7.383 9.869 -3.603 1.00 0.00 H new ATOM 0 HA CYS A 322 9.207 10.189 -1.419 1.00 0.00 H new ATOM 0 HB2 CYS A 322 6.493 8.844 -1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 322 7.342 9.132 -0.142 1.00 0.00 H new ATOM 0 HG CYS A 322 5.581 11.206 -0.082 1.00 0.00 H new ATOM 464 N LEU A 323 9.095 7.368 -2.927 1.00 0.00 N ATOM 465 CA LEU A 323 9.757 6.075 -3.041 1.00 0.00 C ATOM 466 C LEU A 323 11.272 6.241 -3.084 1.00 0.00 C ATOM 467 O LEU A 323 11.784 7.321 -3.391 1.00 0.00 O ATOM 468 CB LEU A 323 9.287 5.355 -4.304 1.00 0.00 C ATOM 469 CG LEU A 323 7.851 4.848 -4.265 1.00 0.00 C ATOM 470 CD1 LEU A 323 7.416 4.397 -5.643 1.00 0.00 C ATOM 471 CD2 LEU A 323 7.725 3.708 -3.273 1.00 0.00 C ATOM 0 H LEU A 323 8.593 7.655 -3.767 1.00 0.00 H new ATOM 0 HA LEU A 323 9.495 5.482 -2.164 1.00 0.00 H new ATOM 0 HB2 LEU A 323 9.393 6.033 -5.151 1.00 0.00 H new ATOM 0 HB3 LEU A 323 9.949 4.509 -4.489 1.00 0.00 H new ATOM 0 HG LEU A 323 7.201 5.662 -3.945 1.00 0.00 H new ATOM 0 HD11 LEU A 323 6.388 4.037 -5.600 1.00 0.00 H new ATOM 0 HD12 LEU A 323 7.479 5.235 -6.337 1.00 0.00 H new ATOM 0 HD13 LEU A 323 8.068 3.593 -5.985 1.00 0.00 H new ATOM 0 HD21 LEU A 323 6.694 3.354 -3.254 1.00 0.00 H new ATOM 0 HD22 LEU A 323 8.383 2.892 -3.571 1.00 0.00 H new ATOM 0 HD23 LEU A 323 8.007 4.057 -2.280 1.00 0.00 H new ATOM 483 N SER A 324 11.980 5.183 -2.725 1.00 0.00 N ATOM 484 CA SER A 324 13.416 5.119 -2.917 1.00 0.00 C ATOM 485 C SER A 324 13.785 3.750 -3.489 1.00 0.00 C ATOM 486 O SER A 324 13.645 2.736 -2.798 1.00 0.00 O ATOM 487 CB SER A 324 14.149 5.375 -1.600 1.00 0.00 C ATOM 488 OG SER A 324 15.553 5.431 -1.798 1.00 0.00 O ATOM 0 H SER A 324 11.577 4.350 -2.295 1.00 0.00 H new ATOM 0 HA SER A 324 13.721 5.894 -3.620 1.00 0.00 H new ATOM 0 HB2 SER A 324 13.803 6.312 -1.164 1.00 0.00 H new ATOM 0 HB3 SER A 324 13.910 4.585 -0.888 1.00 0.00 H new ATOM 0 HG SER A 324 15.998 5.597 -0.941 1.00 0.00 H new ATOM 494 N PRO A 325 14.227 3.682 -4.756 1.00 0.00 N ATOM 495 CA PRO A 325 14.374 4.852 -5.625 1.00 0.00 C ATOM 496 C PRO A 325 13.030 5.453 -6.037 1.00 0.00 C ATOM 497 O PRO A 325 12.043 4.736 -6.217 1.00 0.00 O ATOM 498 CB PRO A 325 15.100 4.287 -6.847 1.00 0.00 C ATOM 499 CG PRO A 325 14.761 2.841 -6.860 1.00 0.00 C ATOM 500 CD PRO A 325 14.628 2.435 -5.420 1.00 0.00 C ATOM 0 HA PRO A 325 14.903 5.664 -5.127 1.00 0.00 H new ATOM 0 HB2 PRO A 325 14.772 4.778 -7.763 1.00 0.00 H new ATOM 0 HB3 PRO A 325 16.177 4.439 -6.772 1.00 0.00 H new ATOM 0 HG2 PRO A 325 13.833 2.663 -7.403 1.00 0.00 H new ATOM 0 HG3 PRO A 325 15.539 2.262 -7.359 1.00 0.00 H new ATOM 0 HD2 PRO A 325 13.882 1.651 -5.290 1.00 0.00 H new ATOM 0 HD3 PRO A 325 15.567 2.050 -5.022 1.00 0.00 H new ATOM 508 N PRO A 326 12.983 6.786 -6.177 1.00 0.00 N ATOM 509 CA PRO A 326 11.762 7.505 -6.540 1.00 0.00 C ATOM 510 C PRO A 326 11.413 7.363 -8.016 1.00 0.00 C ATOM 511 O PRO A 326 12.291 7.403 -8.885 1.00 0.00 O ATOM 512 CB PRO A 326 12.104 8.957 -6.209 1.00 0.00 C ATOM 513 CG PRO A 326 13.581 9.041 -6.377 1.00 0.00 C ATOM 514 CD PRO A 326 14.124 7.700 -5.986 1.00 0.00 C ATOM 0 HA PRO A 326 10.890 7.121 -6.010 1.00 0.00 H new ATOM 0 HB2 PRO A 326 11.589 9.648 -6.876 1.00 0.00 H new ATOM 0 HB3 PRO A 326 11.805 9.213 -5.193 1.00 0.00 H new ATOM 0 HG2 PRO A 326 13.842 9.281 -7.408 1.00 0.00 H new ATOM 0 HG3 PRO A 326 14.000 9.828 -5.750 1.00 0.00 H new ATOM 0 HD2 PRO A 326 14.972 7.416 -6.609 1.00 0.00 H new ATOM 0 HD3 PRO A 326 14.471 7.695 -4.953 1.00 0.00 H new ATOM 522 N LEU A 327 10.133 7.193 -8.304 1.00 0.00 N ATOM 523 CA LEU A 327 9.668 7.085 -9.672 1.00 0.00 C ATOM 524 C LEU A 327 9.385 8.469 -10.242 1.00 0.00 C ATOM 525 O LEU A 327 8.729 9.295 -9.605 1.00 0.00 O ATOM 526 CB LEU A 327 8.408 6.218 -9.750 1.00 0.00 C ATOM 527 CG LEU A 327 8.585 4.771 -9.281 1.00 0.00 C ATOM 528 CD1 LEU A 327 7.268 4.014 -9.379 1.00 0.00 C ATOM 529 CD2 LEU A 327 9.667 4.073 -10.093 1.00 0.00 C ATOM 0 H LEU A 327 9.396 7.127 -7.602 1.00 0.00 H new ATOM 0 HA LEU A 327 10.451 6.610 -10.263 1.00 0.00 H new ATOM 0 HB2 LEU A 327 7.627 6.685 -9.150 1.00 0.00 H new ATOM 0 HB3 LEU A 327 8.055 6.209 -10.781 1.00 0.00 H new ATOM 0 HG LEU A 327 8.897 4.784 -8.237 1.00 0.00 H new ATOM 0 HD11 LEU A 327 7.412 2.988 -9.042 1.00 0.00 H new ATOM 0 HD12 LEU A 327 6.521 4.500 -8.752 1.00 0.00 H new ATOM 0 HD13 LEU A 327 6.926 4.011 -10.414 1.00 0.00 H new ATOM 0 HD21 LEU A 327 9.778 3.046 -9.745 1.00 0.00 H new ATOM 0 HD22 LEU A 327 9.387 4.071 -11.146 1.00 0.00 H new ATOM 0 HD23 LEU A 327 10.612 4.602 -9.970 1.00 0.00 H new ATOM 541 N ARG A 328 9.890 8.717 -11.438 1.00 0.00 N ATOM 542 CA ARG A 328 9.702 10.004 -12.091 1.00 0.00 C ATOM 543 C ARG A 328 8.362 10.044 -12.808 1.00 0.00 C ATOM 544 O ARG A 328 7.745 11.101 -12.933 1.00 0.00 O ATOM 545 CB ARG A 328 10.840 10.282 -13.072 1.00 0.00 C ATOM 546 CG ARG A 328 12.200 10.407 -12.408 1.00 0.00 C ATOM 547 CD ARG A 328 13.295 10.717 -13.413 1.00 0.00 C ATOM 548 NE ARG A 328 13.087 12.003 -14.081 1.00 0.00 N ATOM 549 CZ ARG A 328 14.051 12.894 -14.301 1.00 0.00 C ATOM 550 NH1 ARG A 328 15.288 12.659 -13.880 1.00 0.00 N ATOM 551 NH2 ARG A 328 13.769 14.027 -14.928 1.00 0.00 N ATOM 0 H ARG A 328 10.434 8.044 -11.978 1.00 0.00 H new ATOM 0 HA ARG A 328 9.711 10.781 -11.327 1.00 0.00 H new ATOM 0 HB2 ARG A 328 10.877 9.479 -13.809 1.00 0.00 H new ATOM 0 HB3 ARG A 328 10.624 11.203 -13.614 1.00 0.00 H new ATOM 0 HG2 ARG A 328 12.165 11.194 -11.655 1.00 0.00 H new ATOM 0 HG3 ARG A 328 12.437 9.479 -11.888 1.00 0.00 H new ATOM 0 HD2 ARG A 328 14.260 10.725 -12.905 1.00 0.00 H new ATOM 0 HD3 ARG A 328 13.335 9.924 -14.160 1.00 0.00 H new ATOM 0 HE ARG A 328 12.144 12.230 -14.398 1.00 0.00 H new ATOM 0 HH11 ARG A 328 15.503 11.793 -13.386 1.00 0.00 H new ATOM 0 HH12 ARG A 328 16.024 13.345 -14.051 1.00 0.00 H new ATOM 0 HH21 ARG A 328 12.816 14.214 -15.240 1.00 0.00 H new ATOM 0 HH22 ARG A 328 14.505 14.712 -15.098 1.00 0.00 H new ATOM 565 N GLU A 329 7.916 8.883 -13.263 1.00 0.00 N ATOM 566 CA GLU A 329 6.632 8.761 -13.930 1.00 0.00 C ATOM 567 C GLU A 329 5.946 7.473 -13.472 1.00 0.00 C ATOM 568 O GLU A 329 6.613 6.536 -13.036 1.00 0.00 O ATOM 569 CB GLU A 329 6.832 8.763 -15.455 1.00 0.00 C ATOM 570 CG GLU A 329 5.533 8.772 -16.245 1.00 0.00 C ATOM 571 CD GLU A 329 4.616 9.908 -15.840 1.00 0.00 C ATOM 572 OE1 GLU A 329 4.783 11.029 -16.366 1.00 0.00 O ATOM 573 OE2 GLU A 329 3.726 9.683 -14.993 1.00 0.00 O ATOM 0 H GLU A 329 8.430 8.006 -13.181 1.00 0.00 H new ATOM 0 HA GLU A 329 5.998 9.609 -13.669 1.00 0.00 H new ATOM 0 HB2 GLU A 329 7.422 9.636 -15.733 1.00 0.00 H new ATOM 0 HB3 GLU A 329 7.412 7.884 -15.737 1.00 0.00 H new ATOM 0 HG2 GLU A 329 5.759 8.853 -17.308 1.00 0.00 H new ATOM 0 HG3 GLU A 329 5.017 7.823 -16.100 1.00 0.00 H new ATOM 580 N ILE A 330 4.624 7.441 -13.572 1.00 0.00 N ATOM 581 CA ILE A 330 3.852 6.272 -13.182 1.00 0.00 C ATOM 582 C ILE A 330 4.026 5.154 -14.207 1.00 0.00 C ATOM 583 O ILE A 330 3.720 5.333 -15.393 1.00 0.00 O ATOM 584 CB ILE A 330 2.351 6.608 -13.034 1.00 0.00 C ATOM 585 CG1 ILE A 330 2.160 7.701 -11.982 1.00 0.00 C ATOM 586 CG2 ILE A 330 1.556 5.363 -12.657 1.00 0.00 C ATOM 587 CD1 ILE A 330 0.728 8.166 -11.827 1.00 0.00 C ATOM 0 H ILE A 330 4.062 8.217 -13.922 1.00 0.00 H new ATOM 0 HA ILE A 330 4.227 5.940 -12.214 1.00 0.00 H new ATOM 0 HB ILE A 330 1.980 6.972 -13.992 1.00 0.00 H new ATOM 0 HG12 ILE A 330 2.517 7.331 -11.021 1.00 0.00 H new ATOM 0 HG13 ILE A 330 2.782 8.556 -12.245 1.00 0.00 H new ATOM 0 HG21 ILE A 330 0.502 5.621 -12.558 1.00 0.00 H new ATOM 0 HG22 ILE A 330 1.673 4.607 -13.434 1.00 0.00 H new ATOM 0 HG23 ILE A 330 1.924 4.969 -11.710 1.00 0.00 H new ATOM 0 HD11 ILE A 330 0.678 8.941 -11.062 1.00 0.00 H new ATOM 0 HD12 ILE A 330 0.371 8.568 -12.775 1.00 0.00 H new ATOM 0 HD13 ILE A 330 0.102 7.324 -11.532 1.00 0.00 H new ATOM 599 N PRO A 331 4.539 3.999 -13.775 1.00 0.00 N ATOM 600 CA PRO A 331 4.800 2.863 -14.657 1.00 0.00 C ATOM 601 C PRO A 331 3.544 2.062 -14.985 1.00 0.00 C ATOM 602 O PRO A 331 2.587 2.026 -14.208 1.00 0.00 O ATOM 603 CB PRO A 331 5.774 2.011 -13.837 1.00 0.00 C ATOM 604 CG PRO A 331 5.419 2.287 -12.419 1.00 0.00 C ATOM 605 CD PRO A 331 4.920 3.710 -12.374 1.00 0.00 C ATOM 0 HA PRO A 331 5.184 3.182 -15.626 1.00 0.00 H new ATOM 0 HB2 PRO A 331 5.668 0.952 -14.072 1.00 0.00 H new ATOM 0 HB3 PRO A 331 6.809 2.282 -14.046 1.00 0.00 H new ATOM 0 HG2 PRO A 331 4.653 1.595 -12.069 1.00 0.00 H new ATOM 0 HG3 PRO A 331 6.285 2.158 -11.770 1.00 0.00 H new ATOM 0 HD2 PRO A 331 4.070 3.814 -11.699 1.00 0.00 H new ATOM 0 HD3 PRO A 331 5.693 4.393 -12.021 1.00 0.00 H new ATOM 613 N SER A 332 3.556 1.431 -16.146 1.00 0.00 N ATOM 614 CA SER A 332 2.482 0.545 -16.547 1.00 0.00 C ATOM 615 C SER A 332 2.901 -0.902 -16.297 1.00 0.00 C ATOM 616 O SER A 332 3.956 -1.336 -16.762 1.00 0.00 O ATOM 617 CB SER A 332 2.141 0.767 -18.028 1.00 0.00 C ATOM 618 OG SER A 332 1.090 -0.081 -18.451 1.00 0.00 O ATOM 0 H SER A 332 4.306 1.518 -16.832 1.00 0.00 H new ATOM 0 HA SER A 332 1.590 0.760 -15.958 1.00 0.00 H new ATOM 0 HB2 SER A 332 1.856 1.807 -18.185 1.00 0.00 H new ATOM 0 HB3 SER A 332 3.026 0.583 -18.638 1.00 0.00 H new ATOM 0 HG SER A 332 0.896 0.086 -19.397 1.00 0.00 H new ATOM 624 N GLY A 333 2.088 -1.634 -15.554 1.00 0.00 N ATOM 625 CA GLY A 333 2.415 -3.005 -15.237 1.00 0.00 C ATOM 626 C GLY A 333 2.359 -3.266 -13.746 1.00 0.00 C ATOM 627 O GLY A 333 2.071 -2.359 -12.969 1.00 0.00 O ATOM 0 H GLY A 333 1.206 -1.302 -15.164 1.00 0.00 H new ATOM 0 HA2 GLY A 333 1.721 -3.672 -15.749 1.00 0.00 H new ATOM 0 HA3 GLY A 333 3.413 -3.236 -15.609 1.00 0.00 H new ATOM 631 N THR A 334 2.625 -4.501 -13.355 1.00 0.00 N ATOM 632 CA THR A 334 2.603 -4.880 -11.951 1.00 0.00 C ATOM 633 C THR A 334 3.824 -4.343 -11.202 1.00 0.00 C ATOM 634 O THR A 334 4.971 -4.687 -11.502 1.00 0.00 O ATOM 635 CB THR A 334 2.523 -6.411 -11.799 1.00 0.00 C ATOM 636 OG1 THR A 334 3.476 -7.050 -12.656 1.00 0.00 O ATOM 637 CG2 THR A 334 1.126 -6.913 -12.119 1.00 0.00 C ATOM 0 H THR A 334 2.860 -5.262 -13.993 1.00 0.00 H new ATOM 0 HA THR A 334 1.712 -4.433 -11.510 1.00 0.00 H new ATOM 0 HB THR A 334 2.754 -6.659 -10.763 1.00 0.00 H new ATOM 0 HG1 THR A 334 4.327 -6.565 -12.618 1.00 0.00 H new ATOM 0 HG21 THR A 334 1.094 -7.997 -12.005 1.00 0.00 H new ATOM 0 HG22 THR A 334 0.410 -6.455 -11.437 1.00 0.00 H new ATOM 0 HG23 THR A 334 0.870 -6.648 -13.145 1.00 0.00 H new ATOM 645 N TRP A 335 3.559 -3.486 -10.219 1.00 0.00 N ATOM 646 CA TRP A 335 4.607 -2.877 -9.416 1.00 0.00 C ATOM 647 C TRP A 335 4.701 -3.564 -8.060 1.00 0.00 C ATOM 648 O TRP A 335 3.685 -3.874 -7.436 1.00 0.00 O ATOM 649 CB TRP A 335 4.337 -1.379 -9.241 1.00 0.00 C ATOM 650 CG TRP A 335 5.394 -0.675 -8.444 1.00 0.00 C ATOM 651 CD1 TRP A 335 6.624 -0.281 -8.880 1.00 0.00 C ATOM 652 CD2 TRP A 335 5.311 -0.278 -7.071 1.00 0.00 C ATOM 653 NE1 TRP A 335 7.315 0.326 -7.862 1.00 0.00 N ATOM 654 CE2 TRP A 335 6.530 0.344 -6.744 1.00 0.00 C ATOM 655 CE3 TRP A 335 4.324 -0.389 -6.087 1.00 0.00 C ATOM 656 CZ2 TRP A 335 6.788 0.847 -5.472 1.00 0.00 C ATOM 657 CZ3 TRP A 335 4.583 0.113 -4.828 1.00 0.00 C ATOM 658 CH2 TRP A 335 5.806 0.725 -4.526 1.00 0.00 C ATOM 0 H TRP A 335 2.615 -3.198 -9.960 1.00 0.00 H new ATOM 0 HA TRP A 335 5.559 -3.000 -9.932 1.00 0.00 H new ATOM 0 HB2 TRP A 335 4.262 -0.913 -10.224 1.00 0.00 H new ATOM 0 HB3 TRP A 335 3.373 -1.246 -8.751 1.00 0.00 H new ATOM 0 HD1 TRP A 335 7.000 -0.426 -9.882 1.00 0.00 H new ATOM 0 HE1 TRP A 335 8.261 0.702 -7.929 1.00 0.00 H new ATOM 0 HE3 TRP A 335 3.377 -0.859 -6.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 335 7.732 1.318 -5.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 335 3.828 0.032 -4.060 1.00 0.00 H new ATOM 0 HH2 TRP A 335 5.977 1.107 -3.530 1.00 0.00 H new ATOM 669 N ARG A 336 5.923 -3.804 -7.606 1.00 0.00 N ATOM 670 CA ARG A 336 6.162 -4.510 -6.355 1.00 0.00 C ATOM 671 C ARG A 336 7.057 -3.676 -5.451 1.00 0.00 C ATOM 672 O ARG A 336 8.064 -3.131 -5.897 1.00 0.00 O ATOM 673 CB ARG A 336 6.806 -5.864 -6.642 1.00 0.00 C ATOM 674 CG ARG A 336 5.913 -6.791 -7.450 1.00 0.00 C ATOM 675 CD ARG A 336 6.713 -7.911 -8.089 1.00 0.00 C ATOM 676 NE ARG A 336 7.736 -7.388 -8.989 1.00 0.00 N ATOM 677 CZ ARG A 336 8.803 -8.070 -9.389 1.00 0.00 C ATOM 678 NH1 ARG A 336 8.952 -9.342 -9.046 1.00 0.00 N ATOM 679 NH2 ARG A 336 9.711 -7.480 -10.155 1.00 0.00 N ATOM 0 H ARG A 336 6.773 -3.517 -8.091 1.00 0.00 H new ATOM 0 HA ARG A 336 5.212 -4.674 -5.847 1.00 0.00 H new ATOM 0 HB2 ARG A 336 7.740 -5.708 -7.182 1.00 0.00 H new ATOM 0 HB3 ARG A 336 7.060 -6.346 -5.698 1.00 0.00 H new ATOM 0 HG2 ARG A 336 5.144 -7.214 -6.803 1.00 0.00 H new ATOM 0 HG3 ARG A 336 5.400 -6.221 -8.224 1.00 0.00 H new ATOM 0 HD2 ARG A 336 7.183 -8.513 -7.312 1.00 0.00 H new ATOM 0 HD3 ARG A 336 6.043 -8.570 -8.641 1.00 0.00 H new ATOM 0 HE ARG A 336 7.624 -6.435 -9.334 1.00 0.00 H new ATOM 0 HH11 ARG A 336 8.245 -9.802 -8.472 1.00 0.00 H new ATOM 0 HH12 ARG A 336 9.774 -9.861 -9.356 1.00 0.00 H new ATOM 0 HH21 ARG A 336 9.588 -6.507 -10.434 1.00 0.00 H new ATOM 0 HH22 ARG A 336 10.532 -8.000 -10.465 1.00 0.00 H new ATOM 693 N CYS A 337 6.684 -3.566 -4.188 1.00 0.00 N ATOM 694 CA CYS A 337 7.450 -2.772 -3.242 1.00 0.00 C ATOM 695 C CYS A 337 8.583 -3.593 -2.611 1.00 0.00 C ATOM 696 O CYS A 337 8.790 -4.756 -2.975 1.00 0.00 O ATOM 697 CB CYS A 337 6.530 -2.187 -2.164 1.00 0.00 C ATOM 698 SG CYS A 337 5.515 -3.415 -1.293 1.00 0.00 S ATOM 0 H CYS A 337 5.857 -4.015 -3.794 1.00 0.00 H new ATOM 0 HA CYS A 337 7.908 -1.947 -3.788 1.00 0.00 H new ATOM 0 HB2 CYS A 337 7.140 -1.654 -1.434 1.00 0.00 H new ATOM 0 HB3 CYS A 337 5.871 -1.452 -2.626 1.00 0.00 H new ATOM 0 HG CYS A 337 6.226 -3.988 -0.367 1.00 0.00 H new ATOM 703 N SER A 338 9.294 -2.998 -1.653 1.00 0.00 N ATOM 704 CA SER A 338 10.505 -3.600 -1.104 1.00 0.00 C ATOM 705 C SER A 338 10.214 -4.946 -0.430 1.00 0.00 C ATOM 706 O SER A 338 10.962 -5.906 -0.608 1.00 0.00 O ATOM 707 CB SER A 338 11.160 -2.646 -0.099 1.00 0.00 C ATOM 708 OG SER A 338 12.383 -3.169 0.399 1.00 0.00 O ATOM 0 H SER A 338 9.050 -2.097 -1.241 1.00 0.00 H new ATOM 0 HA SER A 338 11.188 -3.781 -1.934 1.00 0.00 H new ATOM 0 HB2 SER A 338 11.343 -1.683 -0.577 1.00 0.00 H new ATOM 0 HB3 SER A 338 10.476 -2.465 0.731 1.00 0.00 H new ATOM 0 HG SER A 338 12.775 -2.535 1.036 1.00 0.00 H new ATOM 714 N SER A 339 9.112 -5.015 0.303 1.00 0.00 N ATOM 715 CA SER A 339 8.724 -6.241 0.988 1.00 0.00 C ATOM 716 C SER A 339 8.525 -7.397 0.007 1.00 0.00 C ATOM 717 O SER A 339 8.914 -8.531 0.284 1.00 0.00 O ATOM 718 CB SER A 339 7.461 -5.996 1.805 1.00 0.00 C ATOM 719 OG SER A 339 6.545 -5.195 1.072 1.00 0.00 O ATOM 0 H SER A 339 8.469 -4.235 0.439 1.00 0.00 H new ATOM 0 HA SER A 339 9.533 -6.528 1.660 1.00 0.00 H new ATOM 0 HB2 SER A 339 6.996 -6.948 2.063 1.00 0.00 H new ATOM 0 HB3 SER A 339 7.717 -5.502 2.742 1.00 0.00 H new ATOM 0 HG SER A 339 5.715 -5.695 0.929 1.00 0.00 H new ATOM 725 N CYS A 340 7.920 -7.106 -1.139 1.00 0.00 N ATOM 726 CA CYS A 340 7.746 -8.105 -2.196 1.00 0.00 C ATOM 727 C CYS A 340 9.090 -8.536 -2.776 1.00 0.00 C ATOM 728 O CYS A 340 9.310 -9.713 -3.056 1.00 0.00 O ATOM 729 CB CYS A 340 6.857 -7.562 -3.308 1.00 0.00 C ATOM 730 SG CYS A 340 5.215 -7.017 -2.748 1.00 0.00 S ATOM 0 H CYS A 340 7.540 -6.186 -1.363 1.00 0.00 H new ATOM 0 HA CYS A 340 7.267 -8.976 -1.749 1.00 0.00 H new ATOM 0 HB2 CYS A 340 7.363 -6.723 -3.786 1.00 0.00 H new ATOM 0 HB3 CYS A 340 6.732 -8.333 -4.068 1.00 0.00 H new ATOM 0 HG CYS A 340 4.633 -6.346 -3.697 1.00 0.00 H new ATOM 735 N LEU A 341 9.990 -7.579 -2.947 1.00 0.00 N ATOM 736 CA LEU A 341 11.318 -7.867 -3.481 1.00 0.00 C ATOM 737 C LEU A 341 12.144 -8.662 -2.474 1.00 0.00 C ATOM 738 O LEU A 341 12.947 -9.520 -2.848 1.00 0.00 O ATOM 739 CB LEU A 341 12.039 -6.566 -3.843 1.00 0.00 C ATOM 740 CG LEU A 341 11.343 -5.711 -4.903 1.00 0.00 C ATOM 741 CD1 LEU A 341 12.124 -4.430 -5.155 1.00 0.00 C ATOM 742 CD2 LEU A 341 11.173 -6.497 -6.195 1.00 0.00 C ATOM 0 H LEU A 341 9.828 -6.597 -2.725 1.00 0.00 H new ATOM 0 HA LEU A 341 11.201 -8.468 -4.383 1.00 0.00 H new ATOM 0 HB2 LEU A 341 12.157 -5.970 -2.938 1.00 0.00 H new ATOM 0 HB3 LEU A 341 13.041 -6.810 -4.196 1.00 0.00 H new ATOM 0 HG LEU A 341 10.354 -5.442 -4.532 1.00 0.00 H new ATOM 0 HD11 LEU A 341 11.613 -3.835 -5.912 1.00 0.00 H new ATOM 0 HD12 LEU A 341 12.193 -3.858 -4.230 1.00 0.00 H new ATOM 0 HD13 LEU A 341 13.126 -4.678 -5.504 1.00 0.00 H new ATOM 0 HD21 LEU A 341 10.676 -5.873 -6.938 1.00 0.00 H new ATOM 0 HD22 LEU A 341 12.152 -6.797 -6.570 1.00 0.00 H new ATOM 0 HD23 LEU A 341 10.569 -7.384 -6.004 1.00 0.00 H new