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 172:sc= -2.39! USER MOD Set 1.2: A 302 CYS SG : rot 180:sc= -0.436 USER MOD Set 1.3: A 319 HIS : +bothHN:sc= -0.825 K(o=-6.1,f=-12!) USER MOD Set 1.4: A 322 CYS SG : rot -160:sc= -2.42! USER MOD Set 2.1: A 311 CYS SG : rot -159:sc= -0.184 USER MOD Set 2.2: A 314 CYS SG : rot 111:sc= 1.35 USER MOD Set 2.3: A 337 CYS SG : rot -34:sc= 1.49 USER MOD Set 2.4: A 340 CYS SG : rot -40:sc= 2.37 USER MOD Set 3.1: A 295 ASN : amide:sc= 1.26 K(o=2.8,f=0.32) USER MOD Set 3.2: A 310 CYS SG : rot -16:sc= 1.56 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 39:sc= 0.567 USER MOD Single : A 338 SER OG : rot 180:sc= 0 USER MOD Single : A 339 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N ASN A 295 -6.412 -1.851 0.433 1.00 0.00 N ATOM 86 CA ASN A 295 -5.575 -0.798 -0.122 1.00 0.00 C ATOM 87 C ASN A 295 -5.561 0.420 0.783 1.00 0.00 C ATOM 88 O ASN A 295 -6.613 0.964 1.128 1.00 0.00 O ATOM 89 CB ASN A 295 -6.067 -0.415 -1.520 1.00 0.00 C ATOM 90 CG ASN A 295 -5.488 0.898 -2.018 1.00 0.00 C ATOM 91 OD1 ASN A 295 -6.091 1.958 -1.846 1.00 0.00 O ATOM 92 ND2 ASN A 295 -4.315 0.843 -2.625 1.00 0.00 N ATOM 0 HA ASN A 295 -4.555 -1.176 -0.196 1.00 0.00 H new ATOM 0 HB2 ASN A 295 -5.806 -1.209 -2.220 1.00 0.00 H new ATOM 0 HB3 ASN A 295 -7.155 -0.344 -1.509 1.00 0.00 H new ATOM 0 HD21 ASN A 295 -3.879 1.698 -2.970 1.00 0.00 H new ATOM 0 HD22 ASN A 295 -3.846 -0.054 -2.749 1.00 0.00 H new ATOM 99 N GLU A 296 -4.367 0.836 1.169 1.00 0.00 N ATOM 100 CA GLU A 296 -4.208 2.047 1.947 1.00 0.00 C ATOM 101 C GLU A 296 -4.305 3.262 1.036 1.00 0.00 C ATOM 102 O GLU A 296 -3.656 3.316 0.003 1.00 0.00 O ATOM 103 CB GLU A 296 -2.852 2.059 2.663 1.00 0.00 C ATOM 104 CG GLU A 296 -2.620 0.870 3.580 1.00 0.00 C ATOM 105 CD GLU A 296 -1.324 0.984 4.352 1.00 0.00 C ATOM 106 OE1 GLU A 296 -0.281 0.521 3.852 1.00 0.00 O ATOM 107 OE2 GLU A 296 -1.347 1.530 5.478 1.00 0.00 O ATOM 0 H GLU A 296 -3.495 0.351 0.955 1.00 0.00 H new ATOM 0 HA GLU A 296 -5.001 2.080 2.694 1.00 0.00 H new ATOM 0 HB2 GLU A 296 -2.059 2.087 1.915 1.00 0.00 H new ATOM 0 HB3 GLU A 296 -2.771 2.975 3.248 1.00 0.00 H new ATOM 0 HG2 GLU A 296 -3.451 0.787 4.280 1.00 0.00 H new ATOM 0 HG3 GLU A 296 -2.608 -0.045 2.988 1.00 0.00 H new ATOM 114 N ASP A 297 -5.132 4.221 1.417 1.00 0.00 N ATOM 115 CA ASP A 297 -5.194 5.485 0.695 1.00 0.00 C ATOM 116 C ASP A 297 -4.255 6.495 1.352 1.00 0.00 C ATOM 117 O ASP A 297 -4.454 7.709 1.269 1.00 0.00 O ATOM 118 CB ASP A 297 -6.634 6.012 0.652 1.00 0.00 C ATOM 119 CG ASP A 297 -6.813 7.154 -0.329 1.00 0.00 C ATOM 120 OD1 ASP A 297 -6.342 7.035 -1.477 1.00 0.00 O ATOM 121 OD2 ASP A 297 -7.460 8.164 0.026 1.00 0.00 O ATOM 0 H ASP A 297 -5.765 4.152 2.214 1.00 0.00 H new ATOM 0 HA ASP A 297 -4.871 5.328 -0.334 1.00 0.00 H new ATOM 0 HB2 ASP A 297 -7.306 5.198 0.381 1.00 0.00 H new ATOM 0 HB3 ASP A 297 -6.924 6.346 1.648 1.00 0.00 H new ATOM 126 N GLU A 298 -3.214 5.983 1.988 1.00 0.00 N ATOM 127 CA GLU A 298 -2.212 6.817 2.621 1.00 0.00 C ATOM 128 C GLU A 298 -0.840 6.287 2.246 1.00 0.00 C ATOM 129 O GLU A 298 -0.598 5.084 2.318 1.00 0.00 O ATOM 130 CB GLU A 298 -2.340 6.822 4.151 1.00 0.00 C ATOM 131 CG GLU A 298 -3.735 7.109 4.681 1.00 0.00 C ATOM 132 CD GLU A 298 -4.545 5.850 4.899 1.00 0.00 C ATOM 133 OE1 GLU A 298 -4.221 5.089 5.836 1.00 0.00 O ATOM 134 OE2 GLU A 298 -5.515 5.621 4.151 1.00 0.00 O ATOM 0 H GLU A 298 -3.042 4.982 2.079 1.00 0.00 H new ATOM 0 HA GLU A 298 -2.355 7.840 2.274 1.00 0.00 H new ATOM 0 HB2 GLU A 298 -2.017 5.853 4.530 1.00 0.00 H new ATOM 0 HB3 GLU A 298 -1.654 7.567 4.555 1.00 0.00 H new ATOM 0 HG2 GLU A 298 -3.657 7.654 5.622 1.00 0.00 H new ATOM 0 HG3 GLU A 298 -4.260 7.757 3.979 1.00 0.00 H new ATOM 141 N CYS A 299 0.038 7.173 1.821 1.00 0.00 N ATOM 142 CA CYS A 299 1.412 6.793 1.564 1.00 0.00 C ATOM 143 C CYS A 299 2.101 6.453 2.868 1.00 0.00 C ATOM 144 O CYS A 299 2.232 7.317 3.739 1.00 0.00 O ATOM 145 CB CYS A 299 2.158 7.925 0.854 1.00 0.00 C ATOM 146 SG CYS A 299 3.936 7.608 0.597 1.00 0.00 S ATOM 0 H CYS A 299 -0.174 8.156 1.647 1.00 0.00 H new ATOM 0 HA CYS A 299 1.419 5.917 0.916 1.00 0.00 H new ATOM 0 HB2 CYS A 299 1.689 8.102 -0.114 1.00 0.00 H new ATOM 0 HB3 CYS A 299 2.044 8.840 1.436 1.00 0.00 H new ATOM 0 HG CYS A 299 4.438 8.540 -0.157 1.00 0.00 H new ATOM 151 N ALA A 300 2.492 5.184 3.026 1.00 0.00 N ATOM 152 CA ALA A 300 3.216 4.707 4.212 1.00 0.00 C ATOM 153 C ALA A 300 4.600 5.360 4.369 1.00 0.00 C ATOM 154 O ALA A 300 5.590 4.692 4.685 1.00 0.00 O ATOM 155 CB ALA A 300 3.344 3.190 4.170 1.00 0.00 C ATOM 0 H ALA A 300 2.315 4.456 2.334 1.00 0.00 H new ATOM 0 HA ALA A 300 2.632 5.001 5.084 1.00 0.00 H new ATOM 0 HB1 ALA A 300 3.882 2.846 5.053 1.00 0.00 H new ATOM 0 HB2 ALA A 300 2.351 2.741 4.152 1.00 0.00 H new ATOM 0 HB3 ALA A 300 3.891 2.896 3.274 1.00 0.00 H new ATOM 161 N VAL A 301 4.642 6.664 4.151 1.00 0.00 N ATOM 162 CA VAL A 301 5.841 7.465 4.323 1.00 0.00 C ATOM 163 C VAL A 301 5.467 8.814 4.937 1.00 0.00 C ATOM 164 O VAL A 301 6.015 9.219 5.953 1.00 0.00 O ATOM 165 CB VAL A 301 6.574 7.708 2.975 1.00 0.00 C ATOM 166 CG1 VAL A 301 7.802 8.587 3.182 1.00 0.00 C ATOM 167 CG2 VAL A 301 6.970 6.392 2.318 1.00 0.00 C ATOM 0 H VAL A 301 3.832 7.203 3.845 1.00 0.00 H new ATOM 0 HA VAL A 301 6.515 6.916 4.981 1.00 0.00 H new ATOM 0 HB VAL A 301 5.883 8.224 2.309 1.00 0.00 H new ATOM 0 HG11 VAL A 301 8.301 8.745 2.226 1.00 0.00 H new ATOM 0 HG12 VAL A 301 7.496 9.548 3.595 1.00 0.00 H new ATOM 0 HG13 VAL A 301 8.488 8.097 3.873 1.00 0.00 H new ATOM 0 HG21 VAL A 301 7.481 6.595 1.377 1.00 0.00 H new ATOM 0 HG22 VAL A 301 7.636 5.840 2.981 1.00 0.00 H new ATOM 0 HG23 VAL A 301 6.076 5.798 2.125 1.00 0.00 H new ATOM 177 N CYS A 302 4.515 9.501 4.301 1.00 0.00 N ATOM 178 CA CYS A 302 4.105 10.831 4.744 1.00 0.00 C ATOM 179 C CYS A 302 2.649 10.853 5.212 1.00 0.00 C ATOM 180 O CYS A 302 2.145 11.898 5.627 1.00 0.00 O ATOM 181 CB CYS A 302 4.297 11.835 3.601 1.00 0.00 C ATOM 182 SG CYS A 302 3.354 11.430 2.098 1.00 0.00 S ATOM 0 H CYS A 302 4.016 9.158 3.480 1.00 0.00 H new ATOM 0 HA CYS A 302 4.730 11.107 5.594 1.00 0.00 H new ATOM 0 HB2 CYS A 302 4.002 12.826 3.947 1.00 0.00 H new ATOM 0 HB3 CYS A 302 5.357 11.887 3.350 1.00 0.00 H new ATOM 0 HG CYS A 302 3.577 12.333 1.190 1.00 0.00 H new ATOM 187 N ARG A 303 1.980 9.695 5.139 1.00 0.00 N ATOM 188 CA ARG A 303 0.581 9.539 5.569 1.00 0.00 C ATOM 189 C ARG A 303 -0.412 10.221 4.610 1.00 0.00 C ATOM 190 O ARG A 303 -1.626 10.083 4.767 1.00 0.00 O ATOM 191 CB ARG A 303 0.394 10.077 6.987 1.00 0.00 C ATOM 192 CG ARG A 303 -0.942 9.712 7.600 1.00 0.00 C ATOM 193 CD ARG A 303 -1.131 10.389 8.941 1.00 0.00 C ATOM 194 NE ARG A 303 -1.141 11.848 8.810 1.00 0.00 N ATOM 195 CZ ARG A 303 -1.715 12.673 9.685 1.00 0.00 C ATOM 196 NH1 ARG A 303 -2.357 12.197 10.743 1.00 0.00 N ATOM 197 NH2 ARG A 303 -1.648 13.984 9.489 1.00 0.00 N ATOM 0 H ARG A 303 2.394 8.835 4.779 1.00 0.00 H new ATOM 0 HA ARG A 303 0.364 8.471 5.554 1.00 0.00 H new ATOM 0 HB2 ARG A 303 1.193 9.693 7.621 1.00 0.00 H new ATOM 0 HB3 ARG A 303 0.493 11.162 6.971 1.00 0.00 H new ATOM 0 HG2 ARG A 303 -1.747 10.004 6.925 1.00 0.00 H new ATOM 0 HG3 ARG A 303 -1.006 8.631 7.723 1.00 0.00 H new ATOM 0 HD2 ARG A 303 -2.068 10.057 9.389 1.00 0.00 H new ATOM 0 HD3 ARG A 303 -0.330 10.089 9.617 1.00 0.00 H new ATOM 0 HE ARG A 303 -0.680 12.258 7.998 1.00 0.00 H new ATOM 0 HH11 ARG A 303 -2.415 11.190 10.894 1.00 0.00 H new ATOM 0 HH12 ARG A 303 -2.793 12.838 11.406 1.00 0.00 H new ATOM 0 HH21 ARG A 303 -1.160 14.353 8.673 1.00 0.00 H new ATOM 0 HH22 ARG A 303 -2.085 14.622 10.154 1.00 0.00 H new ATOM 211 N ASP A 304 0.098 10.932 3.619 1.00 0.00 N ATOM 212 CA ASP A 304 -0.759 11.657 2.681 1.00 0.00 C ATOM 213 C ASP A 304 -1.098 10.807 1.468 1.00 0.00 C ATOM 214 O ASP A 304 -0.506 9.747 1.258 1.00 0.00 O ATOM 215 CB ASP A 304 -0.091 12.961 2.238 1.00 0.00 C ATOM 216 CG ASP A 304 -0.287 14.083 3.231 1.00 0.00 C ATOM 217 OD1 ASP A 304 0.517 14.193 4.181 1.00 0.00 O ATOM 218 OD2 ASP A 304 -1.250 14.863 3.073 1.00 0.00 O ATOM 0 H ASP A 304 1.098 11.026 3.439 1.00 0.00 H new ATOM 0 HA ASP A 304 -1.688 11.893 3.200 1.00 0.00 H new ATOM 0 HB2 ASP A 304 0.976 12.788 2.097 1.00 0.00 H new ATOM 0 HB3 ASP A 304 -0.496 13.262 1.272 1.00 0.00 H new ATOM 223 N GLY A 305 -2.049 11.284 0.677 1.00 0.00 N ATOM 224 CA GLY A 305 -2.477 10.562 -0.501 1.00 0.00 C ATOM 225 C GLY A 305 -2.302 11.381 -1.757 1.00 0.00 C ATOM 226 O GLY A 305 -1.413 12.230 -1.826 1.00 0.00 O ATOM 0 H GLY A 305 -2.535 12.167 0.834 1.00 0.00 H new ATOM 0 HA2 GLY A 305 -1.906 9.638 -0.588 1.00 0.00 H new ATOM 0 HA3 GLY A 305 -3.525 10.281 -0.394 1.00 0.00 H new ATOM 230 N GLY A 306 -3.148 11.146 -2.747 1.00 0.00 N ATOM 231 CA GLY A 306 -3.029 11.856 -3.999 1.00 0.00 C ATOM 232 C GLY A 306 -2.476 10.982 -5.108 1.00 0.00 C ATOM 233 O GLY A 306 -3.180 10.120 -5.643 1.00 0.00 O ATOM 0 H GLY A 306 -3.915 10.475 -2.704 1.00 0.00 H new ATOM 0 HA2 GLY A 306 -4.008 12.236 -4.293 1.00 0.00 H new ATOM 0 HA3 GLY A 306 -2.379 12.721 -3.863 1.00 0.00 H new ATOM 237 N GLU A 307 -1.215 11.198 -5.461 1.00 0.00 N ATOM 238 CA GLU A 307 -0.560 10.404 -6.492 1.00 0.00 C ATOM 239 C GLU A 307 -0.001 9.114 -5.900 1.00 0.00 C ATOM 240 O GLU A 307 1.210 8.950 -5.735 1.00 0.00 O ATOM 241 CB GLU A 307 0.555 11.218 -7.164 1.00 0.00 C ATOM 242 CG GLU A 307 1.574 11.793 -6.194 1.00 0.00 C ATOM 243 CD GLU A 307 2.667 12.581 -6.874 1.00 0.00 C ATOM 244 OE1 GLU A 307 3.664 11.975 -7.316 1.00 0.00 O ATOM 245 OE2 GLU A 307 2.535 13.822 -6.964 1.00 0.00 O ATOM 0 H GLU A 307 -0.624 11.919 -5.047 1.00 0.00 H new ATOM 0 HA GLU A 307 -1.299 10.140 -7.248 1.00 0.00 H new ATOM 0 HB2 GLU A 307 1.072 10.582 -7.883 1.00 0.00 H new ATOM 0 HB3 GLU A 307 0.105 12.035 -7.728 1.00 0.00 H new ATOM 0 HG2 GLU A 307 1.062 12.437 -5.479 1.00 0.00 H new ATOM 0 HG3 GLU A 307 2.023 10.979 -5.625 1.00 0.00 H new ATOM 252 N LEU A 308 -0.888 8.186 -5.575 1.00 0.00 N ATOM 253 CA LEU A 308 -0.482 6.964 -4.909 1.00 0.00 C ATOM 254 C LEU A 308 -0.338 5.811 -5.884 1.00 0.00 C ATOM 255 O LEU A 308 -1.098 5.686 -6.849 1.00 0.00 O ATOM 256 CB LEU A 308 -1.485 6.591 -3.813 1.00 0.00 C ATOM 257 CG LEU A 308 -1.552 7.557 -2.635 1.00 0.00 C ATOM 258 CD1 LEU A 308 -2.590 7.094 -1.630 1.00 0.00 C ATOM 259 CD2 LEU A 308 -0.183 7.689 -1.974 1.00 0.00 C ATOM 0 H LEU A 308 -1.888 8.257 -5.762 1.00 0.00 H new ATOM 0 HA LEU A 308 0.493 7.151 -4.460 1.00 0.00 H new ATOM 0 HB2 LEU A 308 -2.477 6.520 -4.260 1.00 0.00 H new ATOM 0 HB3 LEU A 308 -1.233 5.600 -3.435 1.00 0.00 H new ATOM 0 HG LEU A 308 -1.848 8.538 -3.007 1.00 0.00 H new ATOM 0 HD11 LEU A 308 -2.626 7.794 -0.795 1.00 0.00 H new ATOM 0 HD12 LEU A 308 -3.568 7.052 -2.110 1.00 0.00 H new ATOM 0 HD13 LEU A 308 -2.323 6.103 -1.262 1.00 0.00 H new ATOM 0 HD21 LEU A 308 -0.249 8.382 -1.135 1.00 0.00 H new ATOM 0 HD22 LEU A 308 0.143 6.713 -1.613 1.00 0.00 H new ATOM 0 HD23 LEU A 308 0.537 8.066 -2.700 1.00 0.00 H new ATOM 271 N ILE A 309 0.654 4.982 -5.628 1.00 0.00 N ATOM 272 CA ILE A 309 0.856 3.758 -6.370 1.00 0.00 C ATOM 273 C ILE A 309 0.886 2.583 -5.402 1.00 0.00 C ATOM 274 O ILE A 309 1.677 2.564 -4.451 1.00 0.00 O ATOM 275 CB ILE A 309 2.154 3.812 -7.218 1.00 0.00 C ATOM 276 CG1 ILE A 309 2.383 2.484 -7.947 1.00 0.00 C ATOM 277 CG2 ILE A 309 3.360 4.176 -6.358 1.00 0.00 C ATOM 278 CD1 ILE A 309 3.595 2.490 -8.849 1.00 0.00 C ATOM 0 H ILE A 309 1.345 5.141 -4.895 1.00 0.00 H new ATOM 0 HA ILE A 309 0.027 3.631 -7.067 1.00 0.00 H new ATOM 0 HB ILE A 309 2.032 4.594 -7.967 1.00 0.00 H new ATOM 0 HG12 ILE A 309 2.493 1.689 -7.210 1.00 0.00 H new ATOM 0 HG13 ILE A 309 1.500 2.248 -8.541 1.00 0.00 H new ATOM 0 HG21 ILE A 309 4.255 4.206 -6.980 1.00 0.00 H new ATOM 0 HG22 ILE A 309 3.201 5.154 -5.904 1.00 0.00 H new ATOM 0 HG23 ILE A 309 3.487 3.428 -5.575 1.00 0.00 H new ATOM 0 HD11 ILE A 309 3.694 1.518 -9.332 1.00 0.00 H new ATOM 0 HD12 ILE A 309 3.479 3.262 -9.609 1.00 0.00 H new ATOM 0 HD13 ILE A 309 4.488 2.694 -8.258 1.00 0.00 H new ATOM 290 N CYS A 310 -0.012 1.632 -5.592 1.00 0.00 N ATOM 291 CA CYS A 310 -0.132 0.501 -4.688 1.00 0.00 C ATOM 292 C CYS A 310 0.546 -0.723 -5.290 1.00 0.00 C ATOM 293 O CYS A 310 0.428 -0.982 -6.497 1.00 0.00 O ATOM 294 CB CYS A 310 -1.616 0.217 -4.436 1.00 0.00 C ATOM 295 SG CYS A 310 -1.945 -1.071 -3.212 1.00 0.00 S ATOM 0 H CYS A 310 -0.673 1.621 -6.369 1.00 0.00 H new ATOM 0 HA CYS A 310 0.357 0.734 -3.742 1.00 0.00 H new ATOM 0 HB2 CYS A 310 -2.098 1.139 -4.111 1.00 0.00 H new ATOM 0 HB3 CYS A 310 -2.082 -0.070 -5.379 1.00 0.00 H new ATOM 0 HG CYS A 310 -0.865 -1.767 -3.014 1.00 0.00 H new ATOM 301 N CYS A 311 1.276 -1.459 -4.458 1.00 0.00 N ATOM 302 CA CYS A 311 1.956 -2.661 -4.889 1.00 0.00 C ATOM 303 C CYS A 311 0.967 -3.709 -5.381 1.00 0.00 C ATOM 304 O CYS A 311 -0.185 -3.735 -4.950 1.00 0.00 O ATOM 305 CB CYS A 311 2.749 -3.227 -3.728 1.00 0.00 C ATOM 306 SG CYS A 311 3.668 -1.985 -2.768 1.00 0.00 S ATOM 0 H CYS A 311 1.408 -1.235 -3.472 1.00 0.00 H new ATOM 0 HA CYS A 311 2.620 -2.404 -5.714 1.00 0.00 H new ATOM 0 HB2 CYS A 311 2.067 -3.753 -3.060 1.00 0.00 H new ATOM 0 HB3 CYS A 311 3.453 -3.966 -4.111 1.00 0.00 H new ATOM 0 HG CYS A 311 4.623 -2.568 -2.106 1.00 0.00 H new ATOM 311 N ASP A 312 1.433 -4.557 -6.293 1.00 0.00 N ATOM 312 CA ASP A 312 0.596 -5.582 -6.925 1.00 0.00 C ATOM 313 C ASP A 312 -0.249 -6.352 -5.910 1.00 0.00 C ATOM 314 O ASP A 312 -1.471 -6.205 -5.879 1.00 0.00 O ATOM 315 CB ASP A 312 1.465 -6.555 -7.729 1.00 0.00 C ATOM 316 CG ASP A 312 0.644 -7.631 -8.414 1.00 0.00 C ATOM 317 OD1 ASP A 312 -0.069 -7.315 -9.385 1.00 0.00 O ATOM 318 OD2 ASP A 312 0.718 -8.803 -7.979 1.00 0.00 O ATOM 0 H ASP A 312 2.400 -4.556 -6.617 1.00 0.00 H new ATOM 0 HA ASP A 312 -0.091 -5.065 -7.595 1.00 0.00 H new ATOM 0 HB2 ASP A 312 2.030 -6.000 -8.478 1.00 0.00 H new ATOM 0 HB3 ASP A 312 2.191 -7.023 -7.065 1.00 0.00 H new ATOM 323 N GLY A 313 0.393 -7.166 -5.086 1.00 0.00 N ATOM 324 CA GLY A 313 -0.340 -7.929 -4.100 1.00 0.00 C ATOM 325 C GLY A 313 -0.215 -7.362 -2.693 1.00 0.00 C ATOM 326 O GLY A 313 -0.562 -8.026 -1.716 1.00 0.00 O ATOM 0 H GLY A 313 1.403 -7.311 -5.083 1.00 0.00 H new ATOM 0 HA2 GLY A 313 -1.393 -7.959 -4.381 1.00 0.00 H new ATOM 0 HA3 GLY A 313 0.020 -8.958 -4.104 1.00 0.00 H new ATOM 330 N CYS A 314 0.285 -6.139 -2.591 1.00 0.00 N ATOM 331 CA CYS A 314 0.448 -5.497 -1.285 1.00 0.00 C ATOM 332 C CYS A 314 -0.445 -4.265 -1.185 1.00 0.00 C ATOM 333 O CYS A 314 -0.390 -3.392 -2.047 1.00 0.00 O ATOM 334 CB CYS A 314 1.906 -5.095 -1.054 1.00 0.00 C ATOM 335 SG CYS A 314 3.095 -6.466 -1.195 1.00 0.00 S ATOM 0 H CYS A 314 0.583 -5.572 -3.385 1.00 0.00 H new ATOM 0 HA CYS A 314 0.157 -6.215 -0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 314 2.175 -4.321 -1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 314 1.996 -4.653 -0.062 1.00 0.00 H new ATOM 0 HG CYS A 314 3.826 -6.299 -2.257 1.00 0.00 H new ATOM 340 N PRO A 315 -1.271 -4.182 -0.126 1.00 0.00 N ATOM 341 CA PRO A 315 -2.170 -3.036 0.106 1.00 0.00 C ATOM 342 C PRO A 315 -1.414 -1.725 0.340 1.00 0.00 C ATOM 343 O PRO A 315 -2.019 -0.655 0.408 1.00 0.00 O ATOM 344 CB PRO A 315 -2.938 -3.431 1.374 1.00 0.00 C ATOM 345 CG PRO A 315 -2.094 -4.466 2.034 1.00 0.00 C ATOM 346 CD PRO A 315 -1.408 -5.204 0.918 1.00 0.00 C ATOM 0 HA PRO A 315 -2.805 -2.848 -0.760 1.00 0.00 H new ATOM 0 HB2 PRO A 315 -3.089 -2.571 2.027 1.00 0.00 H new ATOM 0 HB3 PRO A 315 -3.925 -3.824 1.130 1.00 0.00 H new ATOM 0 HG2 PRO A 315 -1.367 -4.009 2.706 1.00 0.00 H new ATOM 0 HG3 PRO A 315 -2.702 -5.142 2.635 1.00 0.00 H new ATOM 0 HD2 PRO A 315 -0.439 -5.594 1.229 1.00 0.00 H new ATOM 0 HD3 PRO A 315 -1.998 -6.054 0.575 1.00 0.00 H new ATOM 354 N ARG A 316 -0.098 -1.832 0.488 1.00 0.00 N ATOM 355 CA ARG A 316 0.767 -0.672 0.698 1.00 0.00 C ATOM 356 C ARG A 316 0.676 0.321 -0.455 1.00 0.00 C ATOM 357 O ARG A 316 0.773 -0.059 -1.624 1.00 0.00 O ATOM 358 CB ARG A 316 2.223 -1.120 0.859 1.00 0.00 C ATOM 359 CG ARG A 316 2.516 -1.852 2.150 1.00 0.00 C ATOM 360 CD ARG A 316 2.366 -0.939 3.360 1.00 0.00 C ATOM 361 NE ARG A 316 2.703 -1.613 4.613 1.00 0.00 N ATOM 362 CZ ARG A 316 2.159 -1.314 5.789 1.00 0.00 C ATOM 363 NH1 ARG A 316 1.160 -0.445 5.871 1.00 0.00 N ATOM 364 NH2 ARG A 316 2.594 -1.912 6.885 1.00 0.00 N ATOM 0 H ARG A 316 0.400 -2.722 0.466 1.00 0.00 H new ATOM 0 HA ARG A 316 0.425 -0.176 1.606 1.00 0.00 H new ATOM 0 HB2 ARG A 316 2.485 -1.767 0.022 1.00 0.00 H new ATOM 0 HB3 ARG A 316 2.868 -0.244 0.799 1.00 0.00 H new ATOM 0 HG2 ARG A 316 1.840 -2.701 2.249 1.00 0.00 H new ATOM 0 HG3 ARG A 316 3.529 -2.253 2.120 1.00 0.00 H new ATOM 0 HD2 ARG A 316 3.008 -0.067 3.236 1.00 0.00 H new ATOM 0 HD3 ARG A 316 1.340 -0.574 3.411 1.00 0.00 H new ATOM 0 HE ARG A 316 3.398 -2.359 4.583 1.00 0.00 H new ATOM 0 HH11 ARG A 316 0.802 0.001 5.027 1.00 0.00 H new ATOM 0 HH12 ARG A 316 0.750 -0.223 6.778 1.00 0.00 H new ATOM 0 HH21 ARG A 316 3.345 -2.600 6.827 1.00 0.00 H new ATOM 0 HH22 ARG A 316 2.179 -1.685 7.789 1.00 0.00 H new ATOM 378 N ALA A 317 0.496 1.594 -0.118 1.00 0.00 N ATOM 379 CA ALA A 317 0.488 2.659 -1.109 1.00 0.00 C ATOM 380 C ALA A 317 1.594 3.665 -0.819 1.00 0.00 C ATOM 381 O ALA A 317 1.938 3.912 0.341 1.00 0.00 O ATOM 382 CB ALA A 317 -0.865 3.353 -1.149 1.00 0.00 C ATOM 0 H ALA A 317 0.353 1.912 0.840 1.00 0.00 H new ATOM 0 HA ALA A 317 0.671 2.214 -2.087 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -0.846 4.145 -1.897 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -1.638 2.629 -1.407 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -1.082 3.783 -0.171 1.00 0.00 H new ATOM 388 N PHE A 318 2.151 4.235 -1.880 1.00 0.00 N ATOM 389 CA PHE A 318 3.289 5.143 -1.757 1.00 0.00 C ATOM 390 C PHE A 318 3.227 6.228 -2.821 1.00 0.00 C ATOM 391 O PHE A 318 2.497 6.101 -3.803 1.00 0.00 O ATOM 392 CB PHE A 318 4.608 4.374 -1.902 1.00 0.00 C ATOM 393 CG PHE A 318 4.783 3.257 -0.908 1.00 0.00 C ATOM 394 CD1 PHE A 318 5.174 3.519 0.397 1.00 0.00 C ATOM 395 CD2 PHE A 318 4.548 1.943 -1.280 1.00 0.00 C ATOM 396 CE1 PHE A 318 5.327 2.492 1.300 1.00 0.00 C ATOM 397 CE2 PHE A 318 4.698 0.913 -0.380 1.00 0.00 C ATOM 398 CZ PHE A 318 5.089 1.186 0.919 1.00 0.00 C ATOM 0 H PHE A 318 1.834 4.085 -2.838 1.00 0.00 H new ATOM 0 HA PHE A 318 3.244 5.603 -0.770 1.00 0.00 H new ATOM 0 HB2 PHE A 318 4.666 3.962 -2.909 1.00 0.00 H new ATOM 0 HB3 PHE A 318 5.437 5.073 -1.795 1.00 0.00 H new ATOM 0 HD1 PHE A 318 5.360 4.537 0.707 1.00 0.00 H new ATOM 0 HD2 PHE A 318 4.242 1.724 -2.292 1.00 0.00 H new ATOM 0 HE1 PHE A 318 5.635 2.708 2.312 1.00 0.00 H new ATOM 0 HE2 PHE A 318 4.511 -0.106 -0.687 1.00 0.00 H new ATOM 0 HZ PHE A 318 5.207 0.382 1.631 1.00 0.00 H new ATOM 408 N HIS A 319 3.986 7.297 -2.614 1.00 0.00 N ATOM 409 CA HIS A 319 4.131 8.339 -3.625 1.00 0.00 C ATOM 410 C HIS A 319 5.383 8.094 -4.445 1.00 0.00 C ATOM 411 O HIS A 319 6.307 7.416 -3.979 1.00 0.00 O ATOM 412 CB HIS A 319 4.225 9.731 -3.000 1.00 0.00 C ATOM 413 CG HIS A 319 2.958 10.233 -2.392 1.00 0.00 C ATOM 414 ND1 HIS A 319 2.874 10.521 -1.058 1.00 0.00 N ATOM 415 CD2 HIS A 319 1.777 10.524 -2.982 1.00 0.00 C ATOM 416 CE1 HIS A 319 1.654 10.982 -0.869 1.00 0.00 C ATOM 417 NE2 HIS A 319 0.954 11.003 -1.998 1.00 0.00 N ATOM 0 H HIS A 319 4.511 7.466 -1.756 1.00 0.00 H new ATOM 0 HA HIS A 319 3.244 8.300 -4.257 1.00 0.00 H new ATOM 0 HB2 HIS A 319 4.999 9.717 -2.233 1.00 0.00 H new ATOM 0 HB3 HIS A 319 4.548 10.436 -3.766 1.00 0.00 H new ATOM 0 HD1 HIS A 319 3.604 10.403 -0.355 1.00 0.00 H new ATOM 0 HD2 HIS A 319 1.531 10.402 -4.026 1.00 0.00 H new ATOM 0 HE1 HIS A 319 1.270 11.304 0.088 1.00 0.00 H new ATOM 0 HE2 HIS A 319 -0.010 11.316 -2.110 1.00 0.00 H new ATOM 425 N LEU A 320 5.432 8.658 -5.638 1.00 0.00 N ATOM 426 CA LEU A 320 6.555 8.432 -6.543 1.00 0.00 C ATOM 427 C LEU A 320 7.886 8.824 -5.911 1.00 0.00 C ATOM 428 O LEU A 320 8.781 7.986 -5.768 1.00 0.00 O ATOM 429 CB LEU A 320 6.359 9.211 -7.843 1.00 0.00 C ATOM 430 CG LEU A 320 5.163 8.771 -8.690 1.00 0.00 C ATOM 431 CD1 LEU A 320 5.083 9.597 -9.961 1.00 0.00 C ATOM 432 CD2 LEU A 320 5.257 7.289 -9.013 1.00 0.00 C ATOM 0 H LEU A 320 4.710 9.277 -6.007 1.00 0.00 H new ATOM 0 HA LEU A 320 6.583 7.363 -6.756 1.00 0.00 H new ATOM 0 HB2 LEU A 320 6.244 10.268 -7.601 1.00 0.00 H new ATOM 0 HB3 LEU A 320 7.264 9.118 -8.444 1.00 0.00 H new ATOM 0 HG LEU A 320 4.251 8.937 -8.117 1.00 0.00 H new ATOM 0 HD11 LEU A 320 4.227 9.272 -10.553 1.00 0.00 H new ATOM 0 HD12 LEU A 320 4.968 10.650 -9.704 1.00 0.00 H new ATOM 0 HD13 LEU A 320 5.997 9.463 -10.540 1.00 0.00 H new ATOM 0 HD21 LEU A 320 4.399 6.993 -9.616 1.00 0.00 H new ATOM 0 HD22 LEU A 320 6.175 7.095 -9.568 1.00 0.00 H new ATOM 0 HD23 LEU A 320 5.265 6.715 -8.087 1.00 0.00 H new ATOM 444 N ALA A 321 8.007 10.080 -5.495 1.00 0.00 N ATOM 445 CA ALA A 321 9.257 10.581 -4.934 1.00 0.00 C ATOM 446 C ALA A 321 9.500 10.066 -3.520 1.00 0.00 C ATOM 447 O ALA A 321 10.617 10.141 -3.019 1.00 0.00 O ATOM 448 CB ALA A 321 9.261 12.101 -4.955 1.00 0.00 C ATOM 0 H ALA A 321 7.256 10.769 -5.535 1.00 0.00 H new ATOM 0 HA ALA A 321 10.072 10.207 -5.554 1.00 0.00 H new ATOM 0 HB1 ALA A 321 10.197 12.468 -4.535 1.00 0.00 H new ATOM 0 HB2 ALA A 321 9.163 12.451 -5.983 1.00 0.00 H new ATOM 0 HB3 ALA A 321 8.426 12.475 -4.363 1.00 0.00 H new ATOM 454 N CYS A 322 8.454 9.559 -2.888 1.00 0.00 N ATOM 455 CA CYS A 322 8.590 9.005 -1.539 1.00 0.00 C ATOM 456 C CYS A 322 9.208 7.614 -1.590 1.00 0.00 C ATOM 457 O CYS A 322 9.734 7.121 -0.588 1.00 0.00 O ATOM 458 CB CYS A 322 7.235 8.967 -0.840 1.00 0.00 C ATOM 459 SG CYS A 322 6.523 10.616 -0.539 1.00 0.00 S ATOM 0 H CYS A 322 7.511 9.517 -3.275 1.00 0.00 H new ATOM 0 HA CYS A 322 9.255 9.652 -0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 322 6.540 8.385 -1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 322 7.341 8.447 0.112 1.00 0.00 H new ATOM 0 HG CYS A 322 5.624 10.536 0.396 1.00 0.00 H new ATOM 464 N LEU A 323 9.132 6.981 -2.751 1.00 0.00 N ATOM 465 CA LEU A 323 9.785 5.701 -2.966 1.00 0.00 C ATOM 466 C LEU A 323 11.303 5.863 -2.926 1.00 0.00 C ATOM 467 O LEU A 323 11.829 6.955 -3.149 1.00 0.00 O ATOM 468 CB LEU A 323 9.356 5.113 -4.307 1.00 0.00 C ATOM 469 CG LEU A 323 8.807 3.683 -4.258 1.00 0.00 C ATOM 470 CD1 LEU A 323 9.885 2.694 -3.863 1.00 0.00 C ATOM 471 CD2 LEU A 323 7.627 3.608 -3.312 1.00 0.00 C ATOM 0 H LEU A 323 8.623 7.335 -3.560 1.00 0.00 H new ATOM 0 HA LEU A 323 9.487 5.020 -2.169 1.00 0.00 H new ATOM 0 HB2 LEU A 323 8.594 5.761 -4.740 1.00 0.00 H new ATOM 0 HB3 LEU A 323 10.212 5.132 -4.982 1.00 0.00 H new ATOM 0 HG LEU A 323 8.467 3.413 -5.258 1.00 0.00 H new ATOM 0 HD11 LEU A 323 9.465 1.689 -3.837 1.00 0.00 H new ATOM 0 HD12 LEU A 323 10.696 2.730 -4.591 1.00 0.00 H new ATOM 0 HD13 LEU A 323 10.271 2.951 -2.877 1.00 0.00 H new ATOM 0 HD21 LEU A 323 7.246 2.587 -3.286 1.00 0.00 H new ATOM 0 HD22 LEU A 323 7.943 3.903 -2.311 1.00 0.00 H new ATOM 0 HD23 LEU A 323 6.841 4.280 -3.657 1.00 0.00 H new ATOM 483 N SER A 324 11.997 4.787 -2.604 1.00 0.00 N ATOM 484 CA SER A 324 13.443 4.766 -2.669 1.00 0.00 C ATOM 485 C SER A 324 13.886 3.482 -3.362 1.00 0.00 C ATOM 486 O SER A 324 13.777 2.399 -2.792 1.00 0.00 O ATOM 487 CB SER A 324 14.040 4.856 -1.263 1.00 0.00 C ATOM 488 OG SER A 324 15.455 4.959 -1.301 1.00 0.00 O ATOM 0 H SER A 324 11.577 3.911 -2.293 1.00 0.00 H new ATOM 0 HA SER A 324 13.799 5.625 -3.238 1.00 0.00 H new ATOM 0 HB2 SER A 324 13.626 5.721 -0.746 1.00 0.00 H new ATOM 0 HB3 SER A 324 13.754 3.975 -0.689 1.00 0.00 H new ATOM 0 HG SER A 324 15.803 5.016 -0.387 1.00 0.00 H new ATOM 494 N PRO A 325 14.375 3.570 -4.611 1.00 0.00 N ATOM 495 CA PRO A 325 14.578 4.841 -5.326 1.00 0.00 C ATOM 496 C PRO A 325 13.269 5.500 -5.762 1.00 0.00 C ATOM 497 O PRO A 325 12.274 4.820 -6.025 1.00 0.00 O ATOM 498 CB PRO A 325 15.392 4.419 -6.545 1.00 0.00 C ATOM 499 CG PRO A 325 15.006 3.003 -6.783 1.00 0.00 C ATOM 500 CD PRO A 325 14.768 2.409 -5.426 1.00 0.00 C ATOM 0 HA PRO A 325 15.062 5.587 -4.696 1.00 0.00 H new ATOM 0 HB2 PRO A 325 15.164 5.043 -7.409 1.00 0.00 H new ATOM 0 HB3 PRO A 325 16.462 4.512 -6.359 1.00 0.00 H new ATOM 0 HG2 PRO A 325 14.109 2.941 -7.400 1.00 0.00 H new ATOM 0 HG3 PRO A 325 15.794 2.467 -7.312 1.00 0.00 H new ATOM 0 HD2 PRO A 325 13.985 1.651 -5.451 1.00 0.00 H new ATOM 0 HD3 PRO A 325 15.665 1.928 -5.035 1.00 0.00 H new ATOM 508 N PRO A 326 13.260 6.841 -5.823 1.00 0.00 N ATOM 509 CA PRO A 326 12.082 7.613 -6.233 1.00 0.00 C ATOM 510 C PRO A 326 11.678 7.316 -7.667 1.00 0.00 C ATOM 511 O PRO A 326 12.503 7.376 -8.580 1.00 0.00 O ATOM 512 CB PRO A 326 12.531 9.074 -6.092 1.00 0.00 C ATOM 513 CG PRO A 326 13.743 9.035 -5.224 1.00 0.00 C ATOM 514 CD PRO A 326 14.398 7.714 -5.494 1.00 0.00 C ATOM 0 HA PRO A 326 11.207 7.370 -5.629 1.00 0.00 H new ATOM 0 HB2 PRO A 326 12.758 9.510 -7.065 1.00 0.00 H new ATOM 0 HB3 PRO A 326 11.747 9.684 -5.644 1.00 0.00 H new ATOM 0 HG2 PRO A 326 14.417 9.860 -5.456 1.00 0.00 H new ATOM 0 HG3 PRO A 326 13.474 9.130 -4.172 1.00 0.00 H new ATOM 0 HD2 PRO A 326 15.109 7.777 -6.317 1.00 0.00 H new ATOM 0 HD3 PRO A 326 14.947 7.351 -4.625 1.00 0.00 H new ATOM 522 N LEU A 327 10.411 6.988 -7.862 1.00 0.00 N ATOM 523 CA LEU A 327 9.889 6.675 -9.179 1.00 0.00 C ATOM 524 C LEU A 327 9.670 7.953 -9.975 1.00 0.00 C ATOM 525 O LEU A 327 9.262 8.979 -9.431 1.00 0.00 O ATOM 526 CB LEU A 327 8.573 5.908 -9.054 1.00 0.00 C ATOM 527 CG LEU A 327 8.643 4.623 -8.227 1.00 0.00 C ATOM 528 CD1 LEU A 327 7.269 3.983 -8.123 1.00 0.00 C ATOM 529 CD2 LEU A 327 9.642 3.649 -8.832 1.00 0.00 C ATOM 0 H LEU A 327 9.719 6.932 -7.114 1.00 0.00 H new ATOM 0 HA LEU A 327 10.614 6.053 -9.703 1.00 0.00 H new ATOM 0 HB2 LEU A 327 7.828 6.567 -8.609 1.00 0.00 H new ATOM 0 HB3 LEU A 327 8.220 5.658 -10.055 1.00 0.00 H new ATOM 0 HG LEU A 327 8.981 4.879 -7.223 1.00 0.00 H new ATOM 0 HD11 LEU A 327 7.337 3.070 -7.531 1.00 0.00 H new ATOM 0 HD12 LEU A 327 6.580 4.677 -7.642 1.00 0.00 H new ATOM 0 HD13 LEU A 327 6.903 3.742 -9.121 1.00 0.00 H new ATOM 0 HD21 LEU A 327 9.677 2.742 -8.229 1.00 0.00 H new ATOM 0 HD22 LEU A 327 9.336 3.398 -9.848 1.00 0.00 H new ATOM 0 HD23 LEU A 327 10.630 4.108 -8.854 1.00 0.00 H new ATOM 541 N ARG A 328 9.959 7.886 -11.266 1.00 0.00 N ATOM 542 CA ARG A 328 9.824 9.043 -12.147 1.00 0.00 C ATOM 543 C ARG A 328 8.388 9.173 -12.654 1.00 0.00 C ATOM 544 O ARG A 328 7.876 10.279 -12.811 1.00 0.00 O ATOM 545 CB ARG A 328 10.793 8.922 -13.325 1.00 0.00 C ATOM 546 CG ARG A 328 10.904 10.187 -14.168 1.00 0.00 C ATOM 547 CD ARG A 328 11.403 11.364 -13.341 1.00 0.00 C ATOM 548 NE ARG A 328 11.759 12.515 -14.172 1.00 0.00 N ATOM 549 CZ ARG A 328 11.681 13.780 -13.767 1.00 0.00 C ATOM 550 NH1 ARG A 328 11.174 14.065 -12.572 1.00 0.00 N ATOM 551 NH2 ARG A 328 12.098 14.760 -14.558 1.00 0.00 N ATOM 0 H ARG A 328 10.290 7.041 -11.731 1.00 0.00 H new ATOM 0 HA ARG A 328 10.068 9.940 -11.578 1.00 0.00 H new ATOM 0 HB2 ARG A 328 11.781 8.663 -12.944 1.00 0.00 H new ATOM 0 HB3 ARG A 328 10.472 8.099 -13.964 1.00 0.00 H new ATOM 0 HG2 ARG A 328 11.584 10.012 -15.002 1.00 0.00 H new ATOM 0 HG3 ARG A 328 9.931 10.428 -14.596 1.00 0.00 H new ATOM 0 HD2 ARG A 328 10.632 11.658 -12.629 1.00 0.00 H new ATOM 0 HD3 ARG A 328 12.272 11.055 -12.761 1.00 0.00 H new ATOM 0 HE ARG A 328 12.087 12.336 -15.121 1.00 0.00 H new ATOM 0 HH11 ARG A 328 10.845 13.314 -11.965 1.00 0.00 H new ATOM 0 HH12 ARG A 328 11.114 15.035 -12.261 1.00 0.00 H new ATOM 0 HH21 ARG A 328 12.480 14.545 -15.479 1.00 0.00 H new ATOM 0 HH22 ARG A 328 12.037 15.729 -14.245 1.00 0.00 H new ATOM 565 N GLU A 329 7.752 8.039 -12.910 1.00 0.00 N ATOM 566 CA GLU A 329 6.362 8.012 -13.339 1.00 0.00 C ATOM 567 C GLU A 329 5.628 6.864 -12.670 1.00 0.00 C ATOM 568 O GLU A 329 6.255 5.980 -12.081 1.00 0.00 O ATOM 569 CB GLU A 329 6.279 7.860 -14.862 1.00 0.00 C ATOM 570 CG GLU A 329 6.963 6.608 -15.392 1.00 0.00 C ATOM 571 CD GLU A 329 6.716 6.388 -16.877 1.00 0.00 C ATOM 572 OE1 GLU A 329 6.878 7.346 -17.657 1.00 0.00 O ATOM 573 OE2 GLU A 329 6.394 5.246 -17.269 1.00 0.00 O ATOM 0 H GLU A 329 8.182 7.118 -12.827 1.00 0.00 H new ATOM 0 HA GLU A 329 5.893 8.952 -13.049 1.00 0.00 H new ATOM 0 HB2 GLU A 329 5.231 7.844 -15.160 1.00 0.00 H new ATOM 0 HB3 GLU A 329 6.730 8.735 -15.330 1.00 0.00 H new ATOM 0 HG2 GLU A 329 8.036 6.682 -15.213 1.00 0.00 H new ATOM 0 HG3 GLU A 329 6.606 5.741 -14.836 1.00 0.00 H new ATOM 580 N ILE A 330 4.302 6.895 -12.722 1.00 0.00 N ATOM 581 CA ILE A 330 3.485 5.788 -12.245 1.00 0.00 C ATOM 582 C ILE A 330 3.335 4.748 -13.353 1.00 0.00 C ATOM 583 O ILE A 330 2.581 4.956 -14.310 1.00 0.00 O ATOM 584 CB ILE A 330 2.079 6.259 -11.795 1.00 0.00 C ATOM 585 CG1 ILE A 330 2.186 7.380 -10.756 1.00 0.00 C ATOM 586 CG2 ILE A 330 1.284 5.087 -11.230 1.00 0.00 C ATOM 587 CD1 ILE A 330 0.853 7.980 -10.358 1.00 0.00 C ATOM 0 H ILE A 330 3.767 7.681 -13.092 1.00 0.00 H new ATOM 0 HA ILE A 330 3.988 5.354 -11.381 1.00 0.00 H new ATOM 0 HB ILE A 330 1.555 6.651 -12.667 1.00 0.00 H new ATOM 0 HG12 ILE A 330 2.678 6.990 -9.865 1.00 0.00 H new ATOM 0 HG13 ILE A 330 2.824 8.169 -11.153 1.00 0.00 H new ATOM 0 HG21 ILE A 330 0.298 5.433 -10.918 1.00 0.00 H new ATOM 0 HG22 ILE A 330 1.174 4.319 -11.996 1.00 0.00 H new ATOM 0 HG23 ILE A 330 1.811 4.670 -10.372 1.00 0.00 H new ATOM 0 HD11 ILE A 330 1.014 8.766 -9.620 1.00 0.00 H new ATOM 0 HD12 ILE A 330 0.367 8.402 -11.238 1.00 0.00 H new ATOM 0 HD13 ILE A 330 0.218 7.204 -9.930 1.00 0.00 H new ATOM 599 N PRO A 331 4.053 3.619 -13.240 1.00 0.00 N ATOM 600 CA PRO A 331 4.054 2.575 -14.267 1.00 0.00 C ATOM 601 C PRO A 331 2.710 1.865 -14.397 1.00 0.00 C ATOM 602 O PRO A 331 1.960 1.726 -13.430 1.00 0.00 O ATOM 603 CB PRO A 331 5.124 1.596 -13.788 1.00 0.00 C ATOM 604 CG PRO A 331 5.205 1.811 -12.319 1.00 0.00 C ATOM 605 CD PRO A 331 4.921 3.269 -12.102 1.00 0.00 C ATOM 0 HA PRO A 331 4.246 2.993 -15.255 1.00 0.00 H new ATOM 0 HB2 PRO A 331 4.852 0.567 -14.023 1.00 0.00 H new ATOM 0 HB3 PRO A 331 6.082 1.790 -14.270 1.00 0.00 H new ATOM 0 HG2 PRO A 331 4.481 1.189 -11.792 1.00 0.00 H new ATOM 0 HG3 PRO A 331 6.191 1.544 -11.939 1.00 0.00 H new ATOM 0 HD2 PRO A 331 4.424 3.444 -11.148 1.00 0.00 H new ATOM 0 HD3 PRO A 331 5.836 3.861 -12.098 1.00 0.00 H new ATOM 613 N SER A 332 2.414 1.426 -15.613 1.00 0.00 N ATOM 614 CA SER A 332 1.176 0.716 -15.886 1.00 0.00 C ATOM 615 C SER A 332 1.451 -0.783 -15.975 1.00 0.00 C ATOM 616 O SER A 332 1.851 -1.291 -17.031 1.00 0.00 O ATOM 617 CB SER A 332 0.532 1.236 -17.172 1.00 0.00 C ATOM 618 OG SER A 332 -0.782 0.726 -17.331 1.00 0.00 O ATOM 0 H SER A 332 3.017 1.550 -16.426 1.00 0.00 H new ATOM 0 HA SER A 332 0.475 0.892 -15.070 1.00 0.00 H new ATOM 0 HB2 SER A 332 0.502 2.325 -17.152 1.00 0.00 H new ATOM 0 HB3 SER A 332 1.142 0.950 -18.029 1.00 0.00 H new ATOM 0 HG SER A 332 -1.170 1.076 -18.160 1.00 0.00 H new ATOM 624 N GLY A 333 1.263 -1.472 -14.864 1.00 0.00 N ATOM 625 CA GLY A 333 1.519 -2.894 -14.805 1.00 0.00 C ATOM 626 C GLY A 333 1.556 -3.386 -13.381 1.00 0.00 C ATOM 627 O GLY A 333 0.872 -2.832 -12.519 1.00 0.00 O ATOM 0 H GLY A 333 0.933 -1.065 -13.989 1.00 0.00 H new ATOM 0 HA2 GLY A 333 0.745 -3.428 -15.356 1.00 0.00 H new ATOM 0 HA3 GLY A 333 2.468 -3.115 -15.293 1.00 0.00 H new ATOM 631 N THR A 334 2.348 -4.414 -13.125 1.00 0.00 N ATOM 632 CA THR A 334 2.478 -4.953 -11.778 1.00 0.00 C ATOM 633 C THR A 334 3.743 -4.416 -11.110 1.00 0.00 C ATOM 634 O THR A 334 4.861 -4.781 -11.475 1.00 0.00 O ATOM 635 CB THR A 334 2.497 -6.500 -11.792 1.00 0.00 C ATOM 636 OG1 THR A 334 3.573 -6.985 -12.609 1.00 0.00 O ATOM 637 CG2 THR A 334 1.180 -7.054 -12.313 1.00 0.00 C ATOM 0 H THR A 334 2.910 -4.892 -13.829 1.00 0.00 H new ATOM 0 HA THR A 334 1.609 -4.631 -11.204 1.00 0.00 H new ATOM 0 HB THR A 334 2.643 -6.838 -10.766 1.00 0.00 H new ATOM 0 HG1 THR A 334 4.360 -6.414 -12.486 1.00 0.00 H new ATOM 0 HG21 THR A 334 1.218 -8.143 -12.313 1.00 0.00 H new ATOM 0 HG22 THR A 334 0.365 -6.720 -11.671 1.00 0.00 H new ATOM 0 HG23 THR A 334 1.011 -6.697 -13.329 1.00 0.00 H new ATOM 645 N TRP A 335 3.563 -3.532 -10.142 1.00 0.00 N ATOM 646 CA TRP A 335 4.690 -2.915 -9.459 1.00 0.00 C ATOM 647 C TRP A 335 4.950 -3.595 -8.118 1.00 0.00 C ATOM 648 O TRP A 335 4.012 -3.981 -7.406 1.00 0.00 O ATOM 649 CB TRP A 335 4.433 -1.416 -9.269 1.00 0.00 C ATOM 650 CG TRP A 335 5.532 -0.715 -8.530 1.00 0.00 C ATOM 651 CD1 TRP A 335 6.777 -0.416 -9.002 1.00 0.00 C ATOM 652 CD2 TRP A 335 5.485 -0.231 -7.184 1.00 0.00 C ATOM 653 NE1 TRP A 335 7.508 0.223 -8.029 1.00 0.00 N ATOM 654 CE2 TRP A 335 6.736 0.350 -6.905 1.00 0.00 C ATOM 655 CE3 TRP A 335 4.507 -0.236 -6.185 1.00 0.00 C ATOM 656 CZ2 TRP A 335 7.031 0.919 -5.677 1.00 0.00 C ATOM 657 CZ3 TRP A 335 4.799 0.336 -4.968 1.00 0.00 C ATOM 658 CH2 TRP A 335 6.052 0.903 -4.716 1.00 0.00 C ATOM 0 H TRP A 335 2.648 -3.225 -9.811 1.00 0.00 H new ATOM 0 HA TRP A 335 5.581 -3.040 -10.075 1.00 0.00 H new ATOM 0 HB2 TRP A 335 4.306 -0.949 -10.246 1.00 0.00 H new ATOM 0 HB3 TRP A 335 3.497 -1.281 -8.728 1.00 0.00 H new ATOM 0 HD1 TRP A 335 7.135 -0.647 -9.994 1.00 0.00 H new ATOM 0 HE1 TRP A 335 8.469 0.550 -8.128 1.00 0.00 H new ATOM 0 HE3 TRP A 335 3.540 -0.681 -6.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 335 7.998 1.360 -5.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 335 4.047 0.347 -4.193 1.00 0.00 H new ATOM 0 HH2 TRP A 335 6.253 1.336 -3.747 1.00 0.00 H new ATOM 669 N ARG A 336 6.224 -3.743 -7.768 1.00 0.00 N ATOM 670 CA ARG A 336 6.618 -4.393 -6.525 1.00 0.00 C ATOM 671 C ARG A 336 7.517 -3.457 -5.724 1.00 0.00 C ATOM 672 O ARG A 336 8.506 -2.943 -6.243 1.00 0.00 O ATOM 673 CB ARG A 336 7.353 -5.705 -6.817 1.00 0.00 C ATOM 674 CG ARG A 336 6.506 -6.747 -7.530 1.00 0.00 C ATOM 675 CD ARG A 336 7.268 -8.052 -7.697 1.00 0.00 C ATOM 676 NE ARG A 336 6.480 -9.068 -8.396 1.00 0.00 N ATOM 677 CZ ARG A 336 6.321 -10.317 -7.962 1.00 0.00 C ATOM 678 NH1 ARG A 336 6.827 -10.689 -6.788 1.00 0.00 N ATOM 679 NH2 ARG A 336 5.644 -11.201 -8.676 1.00 0.00 N ATOM 0 H ARG A 336 7.007 -3.418 -8.335 1.00 0.00 H new ATOM 0 HA ARG A 336 5.724 -4.621 -5.945 1.00 0.00 H new ATOM 0 HB2 ARG A 336 8.232 -5.489 -7.425 1.00 0.00 H new ATOM 0 HB3 ARG A 336 7.711 -6.125 -5.877 1.00 0.00 H new ATOM 0 HG2 ARG A 336 5.592 -6.926 -6.964 1.00 0.00 H new ATOM 0 HG3 ARG A 336 6.207 -6.370 -8.508 1.00 0.00 H new ATOM 0 HD2 ARG A 336 8.188 -7.865 -8.250 1.00 0.00 H new ATOM 0 HD3 ARG A 336 7.557 -8.430 -6.716 1.00 0.00 H new ATOM 0 HE ARG A 336 6.025 -8.803 -9.269 1.00 0.00 H new ATOM 0 HH11 ARG A 336 7.339 -10.016 -6.217 1.00 0.00 H new ATOM 0 HH12 ARG A 336 6.703 -11.647 -6.460 1.00 0.00 H new ATOM 0 HH21 ARG A 336 5.236 -10.929 -9.571 1.00 0.00 H new ATOM 0 HH22 ARG A 336 5.530 -12.154 -8.332 1.00 0.00 H new ATOM 693 N CYS A 337 7.162 -3.224 -4.470 1.00 0.00 N ATOM 694 CA CYS A 337 7.931 -2.326 -3.615 1.00 0.00 C ATOM 695 C CYS A 337 9.212 -3.000 -3.114 1.00 0.00 C ATOM 696 O CYS A 337 9.471 -4.160 -3.439 1.00 0.00 O ATOM 697 CB CYS A 337 7.087 -1.863 -2.425 1.00 0.00 C ATOM 698 SG CYS A 337 6.552 -3.205 -1.316 1.00 0.00 S ATOM 0 H CYS A 337 6.348 -3.642 -4.020 1.00 0.00 H new ATOM 0 HA CYS A 337 8.210 -1.458 -4.213 1.00 0.00 H new ATOM 0 HB2 CYS A 337 7.661 -1.138 -1.848 1.00 0.00 H new ATOM 0 HB3 CYS A 337 6.205 -1.345 -2.800 1.00 0.00 H new ATOM 0 HG CYS A 337 6.324 -4.279 -2.013 1.00 0.00 H new ATOM 703 N SER A 338 9.994 -2.284 -2.312 1.00 0.00 N ATOM 704 CA SER A 338 11.261 -2.805 -1.814 1.00 0.00 C ATOM 705 C SER A 338 11.022 -4.062 -0.979 1.00 0.00 C ATOM 706 O SER A 338 11.751 -5.050 -1.097 1.00 0.00 O ATOM 707 CB SER A 338 11.975 -1.735 -0.983 1.00 0.00 C ATOM 708 OG SER A 338 13.262 -2.159 -0.571 1.00 0.00 O ATOM 0 H SER A 338 9.772 -1.341 -1.993 1.00 0.00 H new ATOM 0 HA SER A 338 11.895 -3.069 -2.661 1.00 0.00 H new ATOM 0 HB2 SER A 338 12.064 -0.820 -1.569 1.00 0.00 H new ATOM 0 HB3 SER A 338 11.374 -1.495 -0.106 1.00 0.00 H new ATOM 0 HG SER A 338 13.687 -1.450 -0.045 1.00 0.00 H new ATOM 714 N SER A 339 9.973 -4.019 -0.163 1.00 0.00 N ATOM 715 CA SER A 339 9.566 -5.164 0.646 1.00 0.00 C ATOM 716 C SER A 339 9.312 -6.386 -0.249 1.00 0.00 C ATOM 717 O SER A 339 9.772 -7.490 0.053 1.00 0.00 O ATOM 718 CB SER A 339 8.309 -4.800 1.450 1.00 0.00 C ATOM 719 OG SER A 339 7.952 -5.820 2.364 1.00 0.00 O ATOM 0 H SER A 339 9.384 -3.195 -0.044 1.00 0.00 H new ATOM 0 HA SER A 339 10.365 -5.420 1.342 1.00 0.00 H new ATOM 0 HB2 SER A 339 8.482 -3.871 1.993 1.00 0.00 H new ATOM 0 HB3 SER A 339 7.480 -4.620 0.766 1.00 0.00 H new ATOM 0 HG SER A 339 7.149 -5.551 2.857 1.00 0.00 H new ATOM 725 N CYS A 340 8.599 -6.176 -1.351 1.00 0.00 N ATOM 726 CA CYS A 340 8.335 -7.247 -2.312 1.00 0.00 C ATOM 727 C CYS A 340 9.639 -7.778 -2.897 1.00 0.00 C ATOM 728 O CYS A 340 9.847 -8.990 -2.970 1.00 0.00 O ATOM 729 CB CYS A 340 7.436 -6.753 -3.446 1.00 0.00 C ATOM 730 SG CYS A 340 5.880 -5.987 -2.895 1.00 0.00 S ATOM 0 H CYS A 340 8.193 -5.275 -1.603 1.00 0.00 H new ATOM 0 HA CYS A 340 7.826 -8.050 -1.780 1.00 0.00 H new ATOM 0 HB2 CYS A 340 7.991 -6.030 -4.044 1.00 0.00 H new ATOM 0 HB3 CYS A 340 7.201 -7.593 -4.099 1.00 0.00 H new ATOM 0 HG CYS A 340 5.396 -6.660 -1.894 1.00 0.00 H new ATOM 735 N LEU A 341 10.522 -6.863 -3.287 1.00 0.00 N ATOM 736 CA LEU A 341 11.797 -7.223 -3.898 1.00 0.00 C ATOM 737 C LEU A 341 12.666 -8.030 -2.938 1.00 0.00 C ATOM 738 O LEU A 341 13.471 -8.857 -3.362 1.00 0.00 O ATOM 739 CB LEU A 341 12.547 -5.963 -4.340 1.00 0.00 C ATOM 740 CG LEU A 341 11.809 -5.076 -5.347 1.00 0.00 C ATOM 741 CD1 LEU A 341 12.613 -3.821 -5.635 1.00 0.00 C ATOM 742 CD2 LEU A 341 11.533 -5.838 -6.629 1.00 0.00 C ATOM 0 H LEU A 341 10.375 -5.858 -3.189 1.00 0.00 H new ATOM 0 HA LEU A 341 11.584 -7.843 -4.769 1.00 0.00 H new ATOM 0 HB2 LEU A 341 12.774 -5.368 -3.456 1.00 0.00 H new ATOM 0 HB3 LEU A 341 13.500 -6.263 -4.776 1.00 0.00 H new ATOM 0 HG LEU A 341 10.854 -4.782 -4.912 1.00 0.00 H new ATOM 0 HD11 LEU A 341 12.075 -3.201 -6.352 1.00 0.00 H new ATOM 0 HD12 LEU A 341 12.759 -3.262 -4.710 1.00 0.00 H new ATOM 0 HD13 LEU A 341 13.583 -4.097 -6.049 1.00 0.00 H new ATOM 0 HD21 LEU A 341 11.008 -5.190 -7.331 1.00 0.00 H new ATOM 0 HD22 LEU A 341 12.476 -6.162 -7.070 1.00 0.00 H new ATOM 0 HD23 LEU A 341 10.917 -6.709 -6.409 1.00 0.00 H new