USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=14 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 70:sc= -0.636 USER MOD Set 1.2: A 330 CYS SG : rot 180:sc= -1.18! USER MOD Set 1.3: A 353 CYS SG : rot -85:sc= -6.2! USER MOD Set 2.1: A 317 SER OG : rot -87:sc= 0.105 USER MOD Set 2.2: A 319 ASN :FLIP amide:sc= -3.47! C(o=-4.2!,f=-3.4!) USER MOD Set 3.1: A 312 CYS SG : rot -142:sc= 0.937 USER MOD Set 3.2: A 315 CYS SG : rot 131:sc= 0.258 USER MOD Set 3.3: A 335 HIS : no HD1:sc= -4.36! C(o=-5.7!,f=-7.4!) USER MOD Set 3.4: A 338 CYS SG : rot 64:sc= -2.57! USER MOD Single : A 333 SER OG : rot 100:sc= 0.543 USER MOD Single : A 334 TYR OH : rot 40:sc= 0.0558 USER MOD Single : A 336 THR OG1 : rot -173:sc= -2.06 USER MOD Single : A 344 HIS :FLIP no HD1:sc= -0.728 F(o=-2.1,f=-0.73) USER MOD Single : A 348 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 365 THR OG1 : rot 180:sc= -0.0867 USER MOD Single : B 366 LYS NZ :NH3+ -174:sc= -1.2 (180deg=-1.23) USER MOD Single : B 367 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 311 5.713 -3.369 -4.458 1.00 0.00 N ATOM 82 CA VAL A 311 5.764 -1.885 -4.454 1.00 0.00 C ATOM 83 C VAL A 311 4.404 -1.356 -4.914 1.00 0.00 C ATOM 84 O VAL A 311 3.594 -2.094 -5.434 1.00 0.00 O ATOM 85 CB VAL A 311 6.864 -1.417 -5.404 1.00 0.00 C ATOM 86 CG1 VAL A 311 8.232 -1.728 -4.795 1.00 0.00 C ATOM 87 CG2 VAL A 311 6.730 -2.162 -6.734 1.00 0.00 C ATOM 0 HA VAL A 311 5.983 -1.510 -3.454 1.00 0.00 H new ATOM 0 HB VAL A 311 6.771 -0.343 -5.567 1.00 0.00 H new ATOM 0 HG11 VAL A 311 9.017 -1.394 -5.474 1.00 0.00 H new ATOM 0 HG12 VAL A 311 8.332 -1.210 -3.841 1.00 0.00 H new ATOM 0 HG13 VAL A 311 8.324 -2.802 -4.636 1.00 0.00 H new ATOM 0 HG21 VAL A 311 7.513 -1.832 -7.417 1.00 0.00 H new ATOM 0 HG22 VAL A 311 6.827 -3.234 -6.562 1.00 0.00 H new ATOM 0 HG23 VAL A 311 5.754 -1.952 -7.172 1.00 0.00 H new ATOM 97 N CYS A 312 4.130 -0.094 -4.727 1.00 0.00 N ATOM 98 CA CYS A 312 2.812 0.433 -5.151 1.00 0.00 C ATOM 99 C CYS A 312 2.558 -0.027 -6.578 1.00 0.00 C ATOM 100 O CYS A 312 3.232 0.370 -7.507 1.00 0.00 O ATOM 101 CB CYS A 312 2.841 1.960 -5.081 1.00 0.00 C ATOM 102 SG CYS A 312 1.454 2.662 -6.012 1.00 0.00 S ATOM 0 H CYS A 312 4.759 0.587 -4.302 1.00 0.00 H new ATOM 0 HA CYS A 312 2.017 0.068 -4.501 1.00 0.00 H new ATOM 0 HB2 CYS A 312 2.790 2.284 -4.041 1.00 0.00 H new ATOM 0 HB3 CYS A 312 3.783 2.331 -5.485 1.00 0.00 H new ATOM 0 HG CYS A 312 1.844 3.741 -6.623 1.00 0.00 H new ATOM 107 N LEU A 313 1.595 -0.882 -6.748 1.00 0.00 N ATOM 108 CA LEU A 313 1.290 -1.403 -8.101 1.00 0.00 C ATOM 109 C LEU A 313 1.049 -0.243 -9.067 1.00 0.00 C ATOM 110 O LEU A 313 1.454 -0.285 -10.211 1.00 0.00 O ATOM 111 CB LEU A 313 0.051 -2.294 -8.009 1.00 0.00 C ATOM 112 CG LEU A 313 0.484 -3.754 -7.861 1.00 0.00 C ATOM 113 CD1 LEU A 313 -0.650 -4.564 -7.228 1.00 0.00 C ATOM 114 CD2 LEU A 313 0.812 -4.330 -9.240 1.00 0.00 C ATOM 0 H LEU A 313 1.002 -1.244 -6.001 1.00 0.00 H new ATOM 0 HA LEU A 313 2.131 -1.985 -8.478 1.00 0.00 H new ATOM 0 HB2 LEU A 313 -0.562 -1.997 -7.158 1.00 0.00 H new ATOM 0 HB3 LEU A 313 -0.564 -2.174 -8.901 1.00 0.00 H new ATOM 0 HG LEU A 313 1.367 -3.807 -7.224 1.00 0.00 H new ATOM 0 HD11 LEU A 313 -0.340 -5.604 -7.123 1.00 0.00 H new ATOM 0 HD12 LEU A 313 -0.885 -4.155 -6.245 1.00 0.00 H new ATOM 0 HD13 LEU A 313 -1.534 -4.511 -7.864 1.00 0.00 H new ATOM 0 HD21 LEU A 313 1.121 -5.370 -9.136 1.00 0.00 H new ATOM 0 HD22 LEU A 313 -0.071 -4.276 -9.876 1.00 0.00 H new ATOM 0 HD23 LEU A 313 1.621 -3.755 -9.691 1.00 0.00 H new ATOM 126 N LEU A 314 0.400 0.795 -8.623 1.00 0.00 N ATOM 127 CA LEU A 314 0.147 1.949 -9.525 1.00 0.00 C ATOM 128 C LEU A 314 1.478 2.635 -9.877 1.00 0.00 C ATOM 129 O LEU A 314 1.728 2.956 -11.022 1.00 0.00 O ATOM 130 CB LEU A 314 -0.802 2.927 -8.827 1.00 0.00 C ATOM 131 CG LEU A 314 -2.067 2.180 -8.391 1.00 0.00 C ATOM 132 CD1 LEU A 314 -3.087 3.162 -7.812 1.00 0.00 C ATOM 133 CD2 LEU A 314 -2.679 1.479 -9.598 1.00 0.00 C ATOM 0 H LEU A 314 0.034 0.894 -7.676 1.00 0.00 H new ATOM 0 HA LEU A 314 -0.315 1.607 -10.451 1.00 0.00 H new ATOM 0 HB2 LEU A 314 -0.312 3.372 -7.961 1.00 0.00 H new ATOM 0 HB3 LEU A 314 -1.062 3.743 -9.501 1.00 0.00 H new ATOM 0 HG LEU A 314 -1.802 1.448 -7.628 1.00 0.00 H new ATOM 0 HD11 LEU A 314 -3.981 2.619 -7.506 1.00 0.00 H new ATOM 0 HD12 LEU A 314 -2.656 3.667 -6.948 1.00 0.00 H new ATOM 0 HD13 LEU A 314 -3.352 3.900 -8.569 1.00 0.00 H new ATOM 0 HD21 LEU A 314 -3.579 0.946 -9.292 1.00 0.00 H new ATOM 0 HD22 LEU A 314 -2.935 2.218 -10.357 1.00 0.00 H new ATOM 0 HD23 LEU A 314 -1.961 0.770 -10.010 1.00 0.00 H new ATOM 145 N CYS A 315 2.342 2.844 -8.917 1.00 0.00 N ATOM 146 CA CYS A 315 3.658 3.488 -9.226 1.00 0.00 C ATOM 147 C CYS A 315 4.681 2.408 -9.553 1.00 0.00 C ATOM 148 O CYS A 315 5.127 2.271 -10.676 1.00 0.00 O ATOM 149 CB CYS A 315 4.189 4.282 -8.030 1.00 0.00 C ATOM 150 SG CYS A 315 3.045 5.602 -7.590 1.00 0.00 S ATOM 0 H CYS A 315 2.196 2.599 -7.938 1.00 0.00 H new ATOM 0 HA CYS A 315 3.506 4.164 -10.068 1.00 0.00 H new ATOM 0 HB2 CYS A 315 4.330 3.617 -7.178 1.00 0.00 H new ATOM 0 HB3 CYS A 315 5.165 4.704 -8.271 1.00 0.00 H new ATOM 0 HG CYS A 315 2.821 5.573 -6.310 1.00 0.00 H new ATOM 155 N GLY A 316 5.075 1.658 -8.562 1.00 0.00 N ATOM 156 CA GLY A 316 6.092 0.600 -8.776 1.00 0.00 C ATOM 157 C GLY A 316 7.372 1.012 -8.048 1.00 0.00 C ATOM 158 O GLY A 316 8.356 0.301 -8.042 1.00 0.00 O ATOM 0 H GLY A 316 4.730 1.736 -7.605 1.00 0.00 H new ATOM 0 HA2 GLY A 316 5.731 -0.356 -8.398 1.00 0.00 H new ATOM 0 HA3 GLY A 316 6.286 0.469 -9.841 1.00 0.00 H new ATOM 162 N SER A 317 7.350 2.156 -7.417 1.00 0.00 N ATOM 163 CA SER A 317 8.547 2.620 -6.667 1.00 0.00 C ATOM 164 C SER A 317 8.420 2.156 -5.217 1.00 0.00 C ATOM 165 O SER A 317 9.395 1.866 -4.559 1.00 0.00 O ATOM 166 CB SER A 317 8.620 4.146 -6.713 1.00 0.00 C ATOM 167 OG SER A 317 9.649 4.539 -7.615 1.00 0.00 O ATOM 0 H SER A 317 6.551 2.789 -7.390 1.00 0.00 H new ATOM 0 HA SER A 317 9.452 2.208 -7.113 1.00 0.00 H new ATOM 0 HB2 SER A 317 7.663 4.558 -7.033 1.00 0.00 H new ATOM 0 HB3 SER A 317 8.821 4.542 -5.718 1.00 0.00 H new ATOM 0 HG SER A 317 10.504 4.578 -7.138 1.00 0.00 H new ATOM 173 N GLY A 318 7.209 2.070 -4.734 1.00 0.00 N ATOM 174 CA GLY A 318 6.962 1.607 -3.335 1.00 0.00 C ATOM 175 C GLY A 318 8.081 2.057 -2.392 1.00 0.00 C ATOM 176 O GLY A 318 8.344 1.417 -1.393 1.00 0.00 O ATOM 0 H GLY A 318 6.366 2.305 -5.258 1.00 0.00 H new ATOM 0 HA2 GLY A 318 6.008 2.000 -2.983 1.00 0.00 H new ATOM 0 HA3 GLY A 318 6.885 0.520 -3.318 1.00 0.00 H new ATOM 180 N ASN A 319 8.746 3.138 -2.685 1.00 0.00 N ATOM 181 CA ASN A 319 9.834 3.588 -1.783 1.00 0.00 C ATOM 182 C ASN A 319 9.247 4.438 -0.656 1.00 0.00 C ATOM 183 O ASN A 319 9.834 4.560 0.399 1.00 0.00 O ATOM 184 CB ASN A 319 10.838 4.417 -2.581 1.00 0.00 C ATOM 185 CG ASN A 319 11.222 3.656 -3.850 1.00 0.00 C ATOM 186 OD1 ASN A 319 11.046 4.223 -5.009 1.00 0.00 O flip ATOM 187 ND2 ASN A 319 11.674 2.531 -3.787 1.00 0.00 N flip ATOM 0 H ASN A 319 8.583 3.724 -3.504 1.00 0.00 H new ATOM 0 HA ASN A 319 10.336 2.721 -1.354 1.00 0.00 H new ATOM 0 HB2 ASN A 319 10.406 5.384 -2.839 1.00 0.00 H new ATOM 0 HB3 ASN A 319 11.725 4.615 -1.979 1.00 0.00 H new ATOM 0 HD21 ASN A 319 11.812 2.087 -2.879 1.00 0.00 H new ATOM 0 HD22 ASN A 319 11.916 2.030 -4.642 1.00 0.00 H new ATOM 194 N ASP A 320 8.089 5.009 -0.863 1.00 0.00 N ATOM 195 CA ASP A 320 7.466 5.840 0.205 1.00 0.00 C ATOM 196 C ASP A 320 7.091 4.928 1.369 1.00 0.00 C ATOM 197 O ASP A 320 5.977 4.454 1.478 1.00 0.00 O ATOM 198 CB ASP A 320 6.212 6.525 -0.341 1.00 0.00 C ATOM 199 CG ASP A 320 6.609 7.515 -1.436 1.00 0.00 C ATOM 200 OD1 ASP A 320 7.786 7.815 -1.541 1.00 0.00 O ATOM 201 OD2 ASP A 320 5.725 7.961 -2.152 1.00 0.00 O ATOM 0 H ASP A 320 7.549 4.935 -1.725 1.00 0.00 H new ATOM 0 HA ASP A 320 8.166 6.605 0.541 1.00 0.00 H new ATOM 0 HB2 ASP A 320 5.523 5.781 -0.741 1.00 0.00 H new ATOM 0 HB3 ASP A 320 5.689 7.045 0.462 1.00 0.00 H new ATOM 206 N GLU A 321 8.033 4.663 2.222 1.00 0.00 N ATOM 207 CA GLU A 321 7.787 3.759 3.376 1.00 0.00 C ATOM 208 C GLU A 321 6.576 4.227 4.188 1.00 0.00 C ATOM 209 O GLU A 321 5.778 3.436 4.648 1.00 0.00 O ATOM 210 CB GLU A 321 9.018 3.785 4.276 1.00 0.00 C ATOM 211 CG GLU A 321 10.277 3.735 3.411 1.00 0.00 C ATOM 212 CD GLU A 321 11.492 3.429 4.289 1.00 0.00 C ATOM 213 OE1 GLU A 321 11.336 3.420 5.500 1.00 0.00 O ATOM 214 OE2 GLU A 321 12.556 3.206 3.739 1.00 0.00 O ATOM 0 H GLU A 321 8.979 5.040 2.169 1.00 0.00 H new ATOM 0 HA GLU A 321 7.591 2.753 3.004 1.00 0.00 H new ATOM 0 HB2 GLU A 321 9.018 4.688 4.886 1.00 0.00 H new ATOM 0 HB3 GLU A 321 9.000 2.938 4.961 1.00 0.00 H new ATOM 0 HG2 GLU A 321 10.171 2.971 2.641 1.00 0.00 H new ATOM 0 HG3 GLU A 321 10.416 4.687 2.899 1.00 0.00 H new ATOM 221 N ASP A 322 6.454 5.503 4.400 1.00 0.00 N ATOM 222 CA ASP A 322 5.323 6.020 5.219 1.00 0.00 C ATOM 223 C ASP A 322 3.993 5.968 4.460 1.00 0.00 C ATOM 224 O ASP A 322 2.942 5.939 5.068 1.00 0.00 O ATOM 225 CB ASP A 322 5.617 7.467 5.616 1.00 0.00 C ATOM 226 CG ASP A 322 6.829 7.506 6.549 1.00 0.00 C ATOM 227 OD1 ASP A 322 7.216 6.453 7.029 1.00 0.00 O ATOM 228 OD2 ASP A 322 7.350 8.587 6.765 1.00 0.00 O ATOM 0 H ASP A 322 7.090 6.215 4.041 1.00 0.00 H new ATOM 0 HA ASP A 322 5.229 5.386 6.101 1.00 0.00 H new ATOM 0 HB2 ASP A 322 5.810 8.067 4.727 1.00 0.00 H new ATOM 0 HB3 ASP A 322 4.749 7.902 6.112 1.00 0.00 H new ATOM 233 N ARG A 323 4.010 6.012 3.151 1.00 0.00 N ATOM 234 CA ARG A 323 2.710 6.028 2.407 1.00 0.00 C ATOM 235 C ARG A 323 2.375 4.690 1.736 1.00 0.00 C ATOM 236 O ARG A 323 1.244 4.485 1.339 1.00 0.00 O ATOM 237 CB ARG A 323 2.761 7.120 1.343 1.00 0.00 C ATOM 238 CG ARG A 323 3.180 8.441 1.993 1.00 0.00 C ATOM 239 CD ARG A 323 2.185 8.801 3.098 1.00 0.00 C ATOM 240 NE ARG A 323 2.239 10.267 3.355 1.00 0.00 N ATOM 241 CZ ARG A 323 3.181 10.763 4.111 1.00 0.00 C ATOM 242 NH1 ARG A 323 4.076 9.974 4.639 1.00 0.00 N ATOM 243 NH2 ARG A 323 3.228 12.048 4.336 1.00 0.00 N ATOM 0 H ARG A 323 4.850 6.037 2.573 1.00 0.00 H new ATOM 0 HA ARG A 323 1.926 6.220 3.140 1.00 0.00 H new ATOM 0 HB2 ARG A 323 3.467 6.847 0.559 1.00 0.00 H new ATOM 0 HB3 ARG A 323 1.785 7.228 0.869 1.00 0.00 H new ATOM 0 HG2 ARG A 323 4.184 8.353 2.407 1.00 0.00 H new ATOM 0 HG3 ARG A 323 3.212 9.233 1.245 1.00 0.00 H new ATOM 0 HD2 ARG A 323 1.177 8.509 2.804 1.00 0.00 H new ATOM 0 HD3 ARG A 323 2.422 8.252 4.009 1.00 0.00 H new ATOM 0 HE ARG A 323 1.540 10.884 2.940 1.00 0.00 H new ATOM 0 HH11 ARG A 323 4.040 8.970 4.461 1.00 0.00 H new ATOM 0 HH12 ARG A 323 4.812 10.361 5.230 1.00 0.00 H new ATOM 0 HH21 ARG A 323 2.529 12.664 3.921 1.00 0.00 H new ATOM 0 HH22 ARG A 323 3.964 12.436 4.927 1.00 0.00 H new ATOM 257 N LEU A 324 3.292 3.772 1.574 1.00 0.00 N ATOM 258 CA LEU A 324 2.886 2.510 0.899 1.00 0.00 C ATOM 259 C LEU A 324 2.116 1.622 1.878 1.00 0.00 C ATOM 260 O LEU A 324 2.660 1.147 2.855 1.00 0.00 O ATOM 261 CB LEU A 324 4.113 1.752 0.399 1.00 0.00 C ATOM 262 CG LEU A 324 3.688 0.836 -0.747 1.00 0.00 C ATOM 263 CD1 LEU A 324 4.907 0.119 -1.315 1.00 0.00 C ATOM 264 CD2 LEU A 324 2.689 -0.190 -0.229 1.00 0.00 C ATOM 0 H LEU A 324 4.267 3.837 1.868 1.00 0.00 H new ATOM 0 HA LEU A 324 2.251 2.763 0.050 1.00 0.00 H new ATOM 0 HB2 LEU A 324 4.877 2.451 0.060 1.00 0.00 H new ATOM 0 HB3 LEU A 324 4.552 1.167 1.208 1.00 0.00 H new ATOM 0 HG LEU A 324 3.226 1.433 -1.533 1.00 0.00 H new ATOM 0 HD11 LEU A 324 4.598 -0.533 -2.132 1.00 0.00 H new ATOM 0 HD12 LEU A 324 5.621 0.854 -1.687 1.00 0.00 H new ATOM 0 HD13 LEU A 324 5.376 -0.478 -0.532 1.00 0.00 H new ATOM 0 HD21 LEU A 324 2.384 -0.845 -1.045 1.00 0.00 H new ATOM 0 HD22 LEU A 324 3.153 -0.784 0.559 1.00 0.00 H new ATOM 0 HD23 LEU A 324 1.814 0.323 0.170 1.00 0.00 H new ATOM 276 N LEU A 325 0.859 1.371 1.605 1.00 0.00 N ATOM 277 CA LEU A 325 0.062 0.487 2.500 1.00 0.00 C ATOM 278 C LEU A 325 -0.208 -0.823 1.761 1.00 0.00 C ATOM 279 O LEU A 325 -0.613 -0.823 0.615 1.00 0.00 O ATOM 280 CB LEU A 325 -1.278 1.137 2.878 1.00 0.00 C ATOM 281 CG LEU A 325 -1.440 2.491 2.188 1.00 0.00 C ATOM 282 CD1 LEU A 325 -1.870 2.260 0.746 1.00 0.00 C ATOM 283 CD2 LEU A 325 -2.519 3.295 2.908 1.00 0.00 C ATOM 0 H LEU A 325 0.354 1.742 0.800 1.00 0.00 H new ATOM 0 HA LEU A 325 0.624 0.313 3.418 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -2.099 0.479 2.594 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -1.332 1.266 3.959 1.00 0.00 H new ATOM 0 HG LEU A 325 -0.497 3.036 2.214 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -1.989 3.220 0.244 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -1.111 1.672 0.230 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -2.818 1.723 0.731 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -2.639 4.262 2.420 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.463 2.751 2.872 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -2.227 3.447 3.947 1.00 0.00 H new ATOM 295 N LEU A 326 0.015 -1.939 2.392 1.00 0.00 N ATOM 296 CA LEU A 326 -0.227 -3.238 1.707 1.00 0.00 C ATOM 297 C LEU A 326 -1.627 -3.749 2.044 1.00 0.00 C ATOM 298 O LEU A 326 -1.993 -3.876 3.200 1.00 0.00 O ATOM 299 CB LEU A 326 0.831 -4.247 2.164 1.00 0.00 C ATOM 300 CG LEU A 326 0.433 -5.671 1.761 1.00 0.00 C ATOM 301 CD1 LEU A 326 1.651 -6.412 1.209 1.00 0.00 C ATOM 302 CD2 LEU A 326 -0.095 -6.413 2.990 1.00 0.00 C ATOM 0 H LEU A 326 0.354 -2.009 3.351 1.00 0.00 H new ATOM 0 HA LEU A 326 -0.158 -3.105 0.627 1.00 0.00 H new ATOM 0 HB2 LEU A 326 1.795 -3.995 1.723 1.00 0.00 H new ATOM 0 HB3 LEU A 326 0.951 -4.190 3.246 1.00 0.00 H new ATOM 0 HG LEU A 326 -0.340 -5.627 0.994 1.00 0.00 H new ATOM 0 HD11 LEU A 326 1.363 -7.424 0.924 1.00 0.00 H new ATOM 0 HD12 LEU A 326 2.033 -5.884 0.335 1.00 0.00 H new ATOM 0 HD13 LEU A 326 2.427 -6.457 1.974 1.00 0.00 H new ATOM 0 HD21 LEU A 326 -0.380 -7.427 2.708 1.00 0.00 H new ATOM 0 HD22 LEU A 326 0.683 -6.453 3.753 1.00 0.00 H new ATOM 0 HD23 LEU A 326 -0.965 -5.889 3.386 1.00 0.00 H new ATOM 314 N CYS A 327 -2.406 -4.050 1.032 1.00 0.00 N ATOM 315 CA CYS A 327 -3.787 -4.567 1.263 1.00 0.00 C ATOM 316 C CYS A 327 -3.704 -6.074 1.482 1.00 0.00 C ATOM 317 O CYS A 327 -3.225 -6.812 0.643 1.00 0.00 O ATOM 318 CB CYS A 327 -4.634 -4.260 0.028 1.00 0.00 C ATOM 319 SG CYS A 327 -6.017 -5.438 -0.130 1.00 0.00 S ATOM 0 H CYS A 327 -2.140 -3.958 0.052 1.00 0.00 H new ATOM 0 HA CYS A 327 -4.240 -4.097 2.136 1.00 0.00 H new ATOM 0 HB2 CYS A 327 -5.023 -3.244 0.094 1.00 0.00 H new ATOM 0 HB3 CYS A 327 -4.010 -4.305 -0.865 1.00 0.00 H new ATOM 0 HG CYS A 327 -6.885 -5.217 0.812 1.00 0.00 H new ATOM 324 N ASP A 328 -4.161 -6.523 2.614 1.00 0.00 N ATOM 325 CA ASP A 328 -4.112 -7.978 2.928 1.00 0.00 C ATOM 326 C ASP A 328 -5.239 -8.715 2.206 1.00 0.00 C ATOM 327 O ASP A 328 -5.095 -9.855 1.811 1.00 0.00 O ATOM 328 CB ASP A 328 -4.265 -8.168 4.437 1.00 0.00 C ATOM 329 CG ASP A 328 -3.054 -7.571 5.159 1.00 0.00 C ATOM 330 OD1 ASP A 328 -2.032 -7.398 4.519 1.00 0.00 O ATOM 331 OD2 ASP A 328 -3.174 -7.298 6.343 1.00 0.00 O ATOM 0 H ASP A 328 -4.571 -5.940 3.344 1.00 0.00 H new ATOM 0 HA ASP A 328 -3.157 -8.384 2.595 1.00 0.00 H new ATOM 0 HB2 ASP A 328 -5.180 -7.687 4.783 1.00 0.00 H new ATOM 0 HB3 ASP A 328 -4.354 -9.229 4.672 1.00 0.00 H new ATOM 336 N GLY A 329 -6.369 -8.086 2.056 1.00 0.00 N ATOM 337 CA GLY A 329 -7.513 -8.763 1.388 1.00 0.00 C ATOM 338 C GLY A 329 -7.139 -9.164 -0.038 1.00 0.00 C ATOM 339 O GLY A 329 -7.204 -10.321 -0.402 1.00 0.00 O ATOM 0 H GLY A 329 -6.550 -7.132 2.367 1.00 0.00 H new ATOM 0 HA2 GLY A 329 -7.802 -9.647 1.956 1.00 0.00 H new ATOM 0 HA3 GLY A 329 -8.377 -8.098 1.370 1.00 0.00 H new ATOM 343 N CYS A 330 -6.767 -8.219 -0.856 1.00 0.00 N ATOM 344 CA CYS A 330 -6.413 -8.563 -2.258 1.00 0.00 C ATOM 345 C CYS A 330 -5.258 -7.687 -2.767 1.00 0.00 C ATOM 346 O CYS A 330 -4.170 -8.166 -3.009 1.00 0.00 O ATOM 347 CB CYS A 330 -7.652 -8.403 -3.144 1.00 0.00 C ATOM 348 SG CYS A 330 -8.108 -6.661 -3.329 1.00 0.00 S ATOM 0 H CYS A 330 -6.694 -7.231 -0.615 1.00 0.00 H new ATOM 0 HA CYS A 330 -6.075 -9.599 -2.296 1.00 0.00 H new ATOM 0 HB2 CYS A 330 -7.458 -8.837 -4.125 1.00 0.00 H new ATOM 0 HB3 CYS A 330 -8.486 -8.955 -2.710 1.00 0.00 H new ATOM 0 HG CYS A 330 -9.160 -6.566 -4.087 1.00 0.00 H new ATOM 353 N ASP A 331 -5.486 -6.414 -2.943 1.00 0.00 N ATOM 354 CA ASP A 331 -4.409 -5.522 -3.446 1.00 0.00 C ATOM 355 C ASP A 331 -3.104 -5.857 -2.728 1.00 0.00 C ATOM 356 O ASP A 331 -3.095 -6.280 -1.591 1.00 0.00 O ATOM 357 CB ASP A 331 -4.798 -4.066 -3.183 1.00 0.00 C ATOM 358 CG ASP A 331 -5.447 -3.451 -4.431 1.00 0.00 C ATOM 359 OD1 ASP A 331 -5.711 -4.186 -5.369 1.00 0.00 O ATOM 360 OD2 ASP A 331 -5.677 -2.254 -4.420 1.00 0.00 O ATOM 0 H ASP A 331 -6.377 -5.954 -2.758 1.00 0.00 H new ATOM 0 HA ASP A 331 -4.273 -5.666 -4.518 1.00 0.00 H new ATOM 0 HB2 ASP A 331 -5.490 -4.014 -2.343 1.00 0.00 H new ATOM 0 HB3 ASP A 331 -3.915 -3.492 -2.904 1.00 0.00 H new ATOM 365 N ASP A 332 -2.005 -5.699 -3.401 1.00 0.00 N ATOM 366 CA ASP A 332 -0.699 -6.034 -2.777 1.00 0.00 C ATOM 367 C ASP A 332 -0.056 -4.785 -2.179 1.00 0.00 C ATOM 368 O ASP A 332 0.130 -4.694 -0.983 1.00 0.00 O ATOM 369 CB ASP A 332 0.232 -6.619 -3.841 1.00 0.00 C ATOM 370 CG ASP A 332 1.412 -7.314 -3.161 1.00 0.00 C ATOM 371 OD1 ASP A 332 1.502 -7.235 -1.946 1.00 0.00 O ATOM 372 OD2 ASP A 332 2.208 -7.914 -3.866 1.00 0.00 O ATOM 0 H ASP A 332 -1.953 -5.352 -4.359 1.00 0.00 H new ATOM 0 HA ASP A 332 -0.864 -6.761 -1.982 1.00 0.00 H new ATOM 0 HB2 ASP A 332 -0.312 -7.329 -4.464 1.00 0.00 H new ATOM 0 HB3 ASP A 332 0.592 -5.828 -4.499 1.00 0.00 H new ATOM 377 N SER A 333 0.295 -3.827 -2.992 1.00 0.00 N ATOM 378 CA SER A 333 0.947 -2.606 -2.448 1.00 0.00 C ATOM 379 C SER A 333 0.314 -1.357 -3.057 1.00 0.00 C ATOM 380 O SER A 333 0.033 -1.302 -4.237 1.00 0.00 O ATOM 381 CB SER A 333 2.430 -2.657 -2.791 1.00 0.00 C ATOM 382 OG SER A 333 2.618 -3.498 -3.920 1.00 0.00 O ATOM 0 H SER A 333 0.159 -3.837 -4.003 1.00 0.00 H new ATOM 0 HA SER A 333 0.815 -2.566 -1.367 1.00 0.00 H new ATOM 0 HB2 SER A 333 2.801 -1.654 -3.003 1.00 0.00 H new ATOM 0 HB3 SER A 333 2.999 -3.035 -1.942 1.00 0.00 H new ATOM 0 HG SER A 333 2.713 -2.948 -4.726 1.00 0.00 H new ATOM 388 N TYR A 334 0.081 -0.351 -2.256 1.00 0.00 N ATOM 389 CA TYR A 334 -0.541 0.890 -2.789 1.00 0.00 C ATOM 390 C TYR A 334 -0.113 2.093 -1.949 1.00 0.00 C ATOM 391 O TYR A 334 0.286 1.959 -0.813 1.00 0.00 O ATOM 392 CB TYR A 334 -2.070 0.762 -2.716 1.00 0.00 C ATOM 393 CG TYR A 334 -2.593 -0.037 -3.888 1.00 0.00 C ATOM 394 CD1 TYR A 334 -2.530 -1.437 -3.875 1.00 0.00 C ATOM 395 CD2 TYR A 334 -3.139 0.627 -4.991 1.00 0.00 C ATOM 396 CE1 TYR A 334 -3.013 -2.169 -4.967 1.00 0.00 C ATOM 397 CE2 TYR A 334 -3.624 -0.105 -6.082 1.00 0.00 C ATOM 398 CZ TYR A 334 -3.560 -1.502 -6.070 1.00 0.00 C ATOM 399 OH TYR A 334 -4.035 -2.224 -7.147 1.00 0.00 O ATOM 0 H TYR A 334 0.295 -0.337 -1.259 1.00 0.00 H new ATOM 0 HA TYR A 334 -0.220 1.031 -3.821 1.00 0.00 H new ATOM 0 HB2 TYR A 334 -2.356 0.278 -1.782 1.00 0.00 H new ATOM 0 HB3 TYR A 334 -2.524 1.753 -2.713 1.00 0.00 H new ATOM 0 HD1 TYR A 334 -2.109 -1.951 -3.023 1.00 0.00 H new ATOM 0 HD2 TYR A 334 -3.187 1.706 -5.002 1.00 0.00 H new ATOM 0 HE1 TYR A 334 -2.964 -3.248 -4.958 1.00 0.00 H new ATOM 0 HE2 TYR A 334 -4.047 0.409 -6.932 1.00 0.00 H new ATOM 0 HH TYR A 334 -4.500 -3.024 -6.825 1.00 0.00 H new ATOM 409 N HIS A 335 -0.219 3.273 -2.495 1.00 0.00 N ATOM 410 CA HIS A 335 0.138 4.490 -1.723 1.00 0.00 C ATOM 411 C HIS A 335 -1.155 5.154 -1.256 1.00 0.00 C ATOM 412 O HIS A 335 -2.165 5.096 -1.927 1.00 0.00 O ATOM 413 CB HIS A 335 0.875 5.482 -2.613 1.00 0.00 C ATOM 414 CG HIS A 335 2.317 5.104 -2.753 1.00 0.00 C ATOM 415 ND1 HIS A 335 2.913 4.913 -3.992 1.00 0.00 N ATOM 416 CD2 HIS A 335 3.296 4.865 -1.820 1.00 0.00 C ATOM 417 CE1 HIS A 335 4.196 4.568 -3.769 1.00 0.00 C ATOM 418 NE2 HIS A 335 4.476 4.526 -2.465 1.00 0.00 N ATOM 0 H HIS A 335 -0.540 3.444 -3.448 1.00 0.00 H new ATOM 0 HA HIS A 335 0.773 4.209 -0.883 1.00 0.00 H new ATOM 0 HB2 HIS A 335 0.406 5.513 -3.596 1.00 0.00 H new ATOM 0 HB3 HIS A 335 0.797 6.484 -2.191 1.00 0.00 H new ATOM 0 HD2 HIS A 335 3.167 4.931 -0.750 1.00 0.00 H new ATOM 0 HE1 HIS A 335 4.910 4.352 -4.550 1.00 0.00 H new ATOM 0 HE2 HIS A 335 5.370 4.293 -2.033 1.00 0.00 H new ATOM 426 N THR A 336 -1.137 5.790 -0.124 1.00 0.00 N ATOM 427 CA THR A 336 -2.377 6.458 0.355 1.00 0.00 C ATOM 428 C THR A 336 -2.871 7.442 -0.713 1.00 0.00 C ATOM 429 O THR A 336 -4.056 7.651 -0.872 1.00 0.00 O ATOM 430 CB THR A 336 -2.087 7.212 1.658 1.00 0.00 C ATOM 431 OG1 THR A 336 -3.312 7.625 2.246 1.00 0.00 O ATOM 432 CG2 THR A 336 -1.221 8.443 1.379 1.00 0.00 C ATOM 0 H THR A 336 -0.326 5.878 0.488 1.00 0.00 H new ATOM 0 HA THR A 336 -3.146 5.707 0.540 1.00 0.00 H new ATOM 0 HB THR A 336 -1.552 6.549 2.338 1.00 0.00 H new ATOM 0 HG1 THR A 336 -3.127 8.200 3.018 1.00 0.00 H new ATOM 0 HG21 THR A 336 -1.023 8.968 2.313 1.00 0.00 H new ATOM 0 HG22 THR A 336 -0.277 8.130 0.932 1.00 0.00 H new ATOM 0 HG23 THR A 336 -1.745 9.108 0.693 1.00 0.00 H new ATOM 440 N PHE A 337 -1.969 8.062 -1.434 1.00 0.00 N ATOM 441 CA PHE A 337 -2.393 9.048 -2.469 1.00 0.00 C ATOM 442 C PHE A 337 -2.719 8.362 -3.800 1.00 0.00 C ATOM 443 O PHE A 337 -3.426 8.908 -4.622 1.00 0.00 O ATOM 444 CB PHE A 337 -1.279 10.076 -2.681 1.00 0.00 C ATOM 445 CG PHE A 337 0.060 9.381 -2.783 1.00 0.00 C ATOM 446 CD1 PHE A 337 0.514 8.908 -4.021 1.00 0.00 C ATOM 447 CD2 PHE A 337 0.852 9.222 -1.640 1.00 0.00 C ATOM 448 CE1 PHE A 337 1.761 8.273 -4.113 1.00 0.00 C ATOM 449 CE2 PHE A 337 2.097 8.587 -1.732 1.00 0.00 C ATOM 450 CZ PHE A 337 2.551 8.113 -2.967 1.00 0.00 C ATOM 0 H PHE A 337 -0.962 7.927 -1.349 1.00 0.00 H new ATOM 0 HA PHE A 337 -3.297 9.543 -2.115 1.00 0.00 H new ATOM 0 HB2 PHE A 337 -1.470 10.648 -3.589 1.00 0.00 H new ATOM 0 HB3 PHE A 337 -1.267 10.786 -1.854 1.00 0.00 H new ATOM 0 HD1 PHE A 337 -0.096 9.032 -4.904 1.00 0.00 H new ATOM 0 HD2 PHE A 337 0.503 9.589 -0.686 1.00 0.00 H new ATOM 0 HE1 PHE A 337 2.112 7.908 -5.067 1.00 0.00 H new ATOM 0 HE2 PHE A 337 2.707 8.463 -0.849 1.00 0.00 H new ATOM 0 HZ PHE A 337 3.511 7.623 -3.037 1.00 0.00 H new ATOM 460 N CYS A 338 -2.213 7.185 -4.033 1.00 0.00 N ATOM 461 CA CYS A 338 -2.508 6.504 -5.321 1.00 0.00 C ATOM 462 C CYS A 338 -3.845 5.775 -5.224 1.00 0.00 C ATOM 463 O CYS A 338 -4.297 5.153 -6.164 1.00 0.00 O ATOM 464 CB CYS A 338 -1.403 5.502 -5.616 1.00 0.00 C ATOM 465 SG CYS A 338 0.147 6.385 -5.894 1.00 0.00 S ATOM 0 H CYS A 338 -1.612 6.668 -3.392 1.00 0.00 H new ATOM 0 HA CYS A 338 -2.561 7.242 -6.121 1.00 0.00 H new ATOM 0 HB2 CYS A 338 -1.295 4.808 -4.783 1.00 0.00 H new ATOM 0 HB3 CYS A 338 -1.659 4.909 -6.494 1.00 0.00 H new ATOM 0 HG CYS A 338 0.491 7.011 -4.808 1.00 0.00 H new ATOM 470 N LEU A 339 -4.472 5.832 -4.086 1.00 0.00 N ATOM 471 CA LEU A 339 -5.769 5.130 -3.911 1.00 0.00 C ATOM 472 C LEU A 339 -6.935 6.104 -4.092 1.00 0.00 C ATOM 473 O LEU A 339 -7.343 6.422 -5.192 1.00 0.00 O ATOM 474 CB LEU A 339 -5.807 4.545 -2.499 1.00 0.00 C ATOM 475 CG LEU A 339 -5.188 3.152 -2.520 1.00 0.00 C ATOM 476 CD1 LEU A 339 -4.478 2.901 -1.198 1.00 0.00 C ATOM 477 CD2 LEU A 339 -6.292 2.119 -2.707 1.00 0.00 C ATOM 0 H LEU A 339 -4.140 6.338 -3.265 1.00 0.00 H new ATOM 0 HA LEU A 339 -5.863 4.341 -4.657 1.00 0.00 H new ATOM 0 HB2 LEU A 339 -5.260 5.189 -1.810 1.00 0.00 H new ATOM 0 HB3 LEU A 339 -6.835 4.494 -2.140 1.00 0.00 H new ATOM 0 HG LEU A 339 -4.473 3.076 -3.339 1.00 0.00 H new ATOM 0 HD11 LEU A 339 -4.033 1.906 -1.207 1.00 0.00 H new ATOM 0 HD12 LEU A 339 -3.696 3.647 -1.058 1.00 0.00 H new ATOM 0 HD13 LEU A 339 -5.196 2.970 -0.381 1.00 0.00 H new ATOM 0 HD21 LEU A 339 -5.857 1.120 -2.723 1.00 0.00 H new ATOM 0 HD22 LEU A 339 -7.002 2.192 -1.883 1.00 0.00 H new ATOM 0 HD23 LEU A 339 -6.808 2.305 -3.649 1.00 0.00 H new ATOM 489 N ILE A 340 -7.457 6.578 -3.004 1.00 0.00 N ATOM 490 CA ILE A 340 -8.587 7.540 -3.027 1.00 0.00 C ATOM 491 C ILE A 340 -8.089 8.764 -2.264 1.00 0.00 C ATOM 492 O ILE A 340 -7.011 8.693 -1.711 1.00 0.00 O ATOM 493 CB ILE A 340 -9.788 6.887 -2.322 1.00 0.00 C ATOM 494 CG1 ILE A 340 -9.849 7.353 -0.865 1.00 0.00 C ATOM 495 CG2 ILE A 340 -9.620 5.366 -2.348 1.00 0.00 C ATOM 496 CD1 ILE A 340 -10.863 6.501 -0.100 1.00 0.00 C ATOM 0 H ILE A 340 -7.137 6.331 -2.068 1.00 0.00 H new ATOM 0 HA ILE A 340 -8.904 7.819 -4.032 1.00 0.00 H new ATOM 0 HB ILE A 340 -10.706 7.173 -2.836 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -8.865 7.269 -0.403 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -10.133 8.404 -0.820 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -10.469 4.898 -1.849 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -9.572 5.023 -3.381 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.700 5.093 -1.832 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -10.907 6.832 0.938 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -11.847 6.608 -0.557 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -10.559 5.455 -0.134 1.00 0.00 H new ATOM 508 N PRO A 341 -8.813 9.871 -2.206 1.00 0.00 N ATOM 509 CA PRO A 341 -8.346 11.060 -1.461 1.00 0.00 C ATOM 510 C PRO A 341 -7.359 10.633 -0.361 1.00 0.00 C ATOM 511 O PRO A 341 -7.726 9.905 0.541 1.00 0.00 O ATOM 512 CB PRO A 341 -9.652 11.602 -0.890 1.00 0.00 C ATOM 513 CG PRO A 341 -10.694 11.267 -1.925 1.00 0.00 C ATOM 514 CD PRO A 341 -10.121 10.144 -2.815 1.00 0.00 C ATOM 0 HA PRO A 341 -7.807 11.797 -2.056 1.00 0.00 H new ATOM 0 HB2 PRO A 341 -9.885 11.141 0.070 1.00 0.00 H new ATOM 0 HB3 PRO A 341 -9.594 12.677 -0.721 1.00 0.00 H new ATOM 0 HG2 PRO A 341 -11.619 10.943 -1.447 1.00 0.00 H new ATOM 0 HG3 PRO A 341 -10.935 12.145 -2.524 1.00 0.00 H new ATOM 0 HD2 PRO A 341 -10.760 9.261 -2.811 1.00 0.00 H new ATOM 0 HD3 PRO A 341 -10.024 10.462 -3.853 1.00 0.00 H new ATOM 522 N PRO A 342 -6.100 10.992 -0.473 1.00 0.00 N ATOM 523 CA PRO A 342 -5.061 10.539 0.480 1.00 0.00 C ATOM 524 C PRO A 342 -5.582 10.313 1.894 1.00 0.00 C ATOM 525 O PRO A 342 -6.278 11.132 2.463 1.00 0.00 O ATOM 526 CB PRO A 342 -4.033 11.657 0.434 1.00 0.00 C ATOM 527 CG PRO A 342 -4.115 12.211 -0.954 1.00 0.00 C ATOM 528 CD PRO A 342 -5.512 11.877 -1.498 1.00 0.00 C ATOM 0 HA PRO A 342 -4.660 9.564 0.203 1.00 0.00 H new ATOM 0 HB2 PRO A 342 -4.252 12.424 1.177 1.00 0.00 H new ATOM 0 HB3 PRO A 342 -3.033 11.281 0.649 1.00 0.00 H new ATOM 0 HG2 PRO A 342 -3.953 13.289 -0.948 1.00 0.00 H new ATOM 0 HG3 PRO A 342 -3.342 11.776 -1.588 1.00 0.00 H new ATOM 0 HD2 PRO A 342 -6.111 12.777 -1.637 1.00 0.00 H new ATOM 0 HD3 PRO A 342 -5.454 11.380 -2.466 1.00 0.00 H new ATOM 536 N LEU A 343 -5.236 9.189 2.459 1.00 0.00 N ATOM 537 CA LEU A 343 -5.683 8.860 3.835 1.00 0.00 C ATOM 538 C LEU A 343 -4.838 9.657 4.831 1.00 0.00 C ATOM 539 O LEU A 343 -3.758 10.112 4.514 1.00 0.00 O ATOM 540 CB LEU A 343 -5.491 7.361 4.058 1.00 0.00 C ATOM 541 CG LEU A 343 -6.033 6.604 2.841 1.00 0.00 C ATOM 542 CD1 LEU A 343 -5.971 5.097 3.094 1.00 0.00 C ATOM 543 CD2 LEU A 343 -7.480 7.022 2.583 1.00 0.00 C ATOM 0 H LEU A 343 -4.655 8.477 2.017 1.00 0.00 H new ATOM 0 HA LEU A 343 -6.733 9.116 3.975 1.00 0.00 H new ATOM 0 HB2 LEU A 343 -4.435 7.134 4.203 1.00 0.00 H new ATOM 0 HB3 LEU A 343 -6.012 7.045 4.961 1.00 0.00 H new ATOM 0 HG LEU A 343 -5.424 6.844 1.969 1.00 0.00 H new ATOM 0 HD11 LEU A 343 -6.358 4.566 2.224 1.00 0.00 H new ATOM 0 HD12 LEU A 343 -4.937 4.800 3.270 1.00 0.00 H new ATOM 0 HD13 LEU A 343 -6.574 4.850 3.968 1.00 0.00 H new ATOM 0 HD21 LEU A 343 -7.865 6.483 1.717 1.00 0.00 H new ATOM 0 HD22 LEU A 343 -8.088 6.787 3.457 1.00 0.00 H new ATOM 0 HD23 LEU A 343 -7.520 8.094 2.391 1.00 0.00 H new ATOM 555 N HIS A 344 -5.321 9.842 6.029 1.00 0.00 N ATOM 556 CA HIS A 344 -4.535 10.626 7.023 1.00 0.00 C ATOM 557 C HIS A 344 -3.210 9.918 7.291 1.00 0.00 C ATOM 558 O HIS A 344 -2.175 10.543 7.418 1.00 0.00 O ATOM 559 CB HIS A 344 -5.328 10.741 8.326 1.00 0.00 C ATOM 560 CG HIS A 344 -5.412 9.391 8.982 1.00 0.00 C ATOM 561 ND1 HIS A 344 -6.001 8.213 8.589 1.00 0.00 N flip ATOM 562 CD2 HIS A 344 -4.835 9.130 10.218 1.00 0.00 C flip ATOM 563 CE1 HIS A 344 -5.792 7.242 9.560 1.00 0.00 C flip ATOM 564 NE2 HIS A 344 -5.086 7.843 10.521 1.00 0.00 N flip ATOM 0 H HIS A 344 -6.218 9.488 6.361 1.00 0.00 H new ATOM 0 HA HIS A 344 -4.341 11.624 6.630 1.00 0.00 H new ATOM 0 HB2 HIS A 344 -4.846 11.453 8.996 1.00 0.00 H new ATOM 0 HB3 HIS A 344 -6.329 11.121 8.123 1.00 0.00 H new ATOM 0 HD2 HIS A 344 -4.285 9.833 10.826 1.00 0.00 H new ATOM 0 HE1 HIS A 344 -6.130 6.216 9.542 1.00 0.00 H new ATOM 0 HE2 HIS A 344 -4.776 7.384 11.377 1.00 0.00 H new ATOM 573 N ASP A 345 -3.227 8.619 7.366 1.00 0.00 N ATOM 574 CA ASP A 345 -1.962 7.875 7.612 1.00 0.00 C ATOM 575 C ASP A 345 -2.144 6.413 7.215 1.00 0.00 C ATOM 576 O ASP A 345 -3.233 5.975 6.904 1.00 0.00 O ATOM 577 CB ASP A 345 -1.587 7.956 9.092 1.00 0.00 C ATOM 578 CG ASP A 345 -0.100 7.637 9.261 1.00 0.00 C ATOM 579 OD1 ASP A 345 0.566 7.458 8.254 1.00 0.00 O ATOM 580 OD2 ASP A 345 0.346 7.577 10.394 1.00 0.00 O ATOM 0 H ASP A 345 -4.061 8.040 7.268 1.00 0.00 H new ATOM 0 HA ASP A 345 -1.166 8.321 7.016 1.00 0.00 H new ATOM 0 HB2 ASP A 345 -1.802 8.952 9.478 1.00 0.00 H new ATOM 0 HB3 ASP A 345 -2.188 7.254 9.669 1.00 0.00 H new ATOM 585 N VAL A 346 -1.084 5.652 7.228 1.00 0.00 N ATOM 586 CA VAL A 346 -1.188 4.213 6.855 1.00 0.00 C ATOM 587 C VAL A 346 -1.815 3.424 8.022 1.00 0.00 C ATOM 588 O VAL A 346 -1.230 3.329 9.082 1.00 0.00 O ATOM 589 CB VAL A 346 0.214 3.668 6.581 1.00 0.00 C ATOM 590 CG1 VAL A 346 0.625 4.011 5.147 1.00 0.00 C ATOM 591 CG2 VAL A 346 1.208 4.297 7.558 1.00 0.00 C ATOM 0 H VAL A 346 -0.147 5.966 7.482 1.00 0.00 H new ATOM 0 HA VAL A 346 -1.811 4.108 5.966 1.00 0.00 H new ATOM 0 HB VAL A 346 0.212 2.586 6.711 1.00 0.00 H new ATOM 0 HG11 VAL A 346 1.625 3.622 4.952 1.00 0.00 H new ATOM 0 HG12 VAL A 346 -0.081 3.562 4.449 1.00 0.00 H new ATOM 0 HG13 VAL A 346 0.625 5.093 5.018 1.00 0.00 H new ATOM 0 HG21 VAL A 346 2.207 3.908 7.362 1.00 0.00 H new ATOM 0 HG22 VAL A 346 1.209 5.379 7.430 1.00 0.00 H new ATOM 0 HG23 VAL A 346 0.918 4.053 8.580 1.00 0.00 H new ATOM 601 N PRO A 347 -2.990 2.852 7.841 1.00 0.00 N ATOM 602 CA PRO A 347 -3.664 2.062 8.917 1.00 0.00 C ATOM 603 C PRO A 347 -2.719 1.050 9.583 1.00 0.00 C ATOM 604 O PRO A 347 -1.767 0.586 8.986 1.00 0.00 O ATOM 605 CB PRO A 347 -4.798 1.345 8.186 1.00 0.00 C ATOM 606 CG PRO A 347 -5.113 2.213 7.013 1.00 0.00 C ATOM 607 CD PRO A 347 -3.807 2.896 6.614 1.00 0.00 C ATOM 0 HA PRO A 347 -4.008 2.700 9.731 1.00 0.00 H new ATOM 0 HB2 PRO A 347 -4.494 0.348 7.868 1.00 0.00 H new ATOM 0 HB3 PRO A 347 -5.668 1.223 8.831 1.00 0.00 H new ATOM 0 HG2 PRO A 347 -5.509 1.621 6.188 1.00 0.00 H new ATOM 0 HG3 PRO A 347 -5.874 2.950 7.270 1.00 0.00 H new ATOM 0 HD2 PRO A 347 -3.319 2.374 5.791 1.00 0.00 H new ATOM 0 HD3 PRO A 347 -3.977 3.921 6.285 1.00 0.00 H new ATOM 615 N LYS A 348 -2.969 0.726 10.824 1.00 0.00 N ATOM 616 CA LYS A 348 -2.083 -0.227 11.559 1.00 0.00 C ATOM 617 C LYS A 348 -2.362 -1.677 11.134 1.00 0.00 C ATOM 618 O LYS A 348 -2.187 -2.598 11.905 1.00 0.00 O ATOM 619 CB LYS A 348 -2.330 -0.080 13.063 1.00 0.00 C ATOM 620 CG LYS A 348 -1.137 -0.643 13.845 1.00 0.00 C ATOM 621 CD LYS A 348 -1.419 -0.543 15.345 1.00 0.00 C ATOM 622 CE LYS A 348 -0.180 -0.980 16.130 1.00 0.00 C ATOM 623 NZ LYS A 348 -0.167 -0.304 17.457 1.00 0.00 N ATOM 0 H LYS A 348 -3.756 1.084 11.366 1.00 0.00 H new ATOM 0 HA LYS A 348 -1.045 0.006 11.322 1.00 0.00 H new ATOM 0 HB2 LYS A 348 -2.478 0.970 13.315 1.00 0.00 H new ATOM 0 HB3 LYS A 348 -3.242 -0.607 13.344 1.00 0.00 H new ATOM 0 HG2 LYS A 348 -0.962 -1.682 13.565 1.00 0.00 H new ATOM 0 HG3 LYS A 348 -0.231 -0.090 13.596 1.00 0.00 H new ATOM 0 HD2 LYS A 348 -1.686 0.481 15.608 1.00 0.00 H new ATOM 0 HD3 LYS A 348 -2.269 -1.172 15.608 1.00 0.00 H new ATOM 0 HE2 LYS A 348 -0.183 -2.062 16.262 1.00 0.00 H new ATOM 0 HE3 LYS A 348 0.723 -0.729 15.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 348 0.675 -0.601 17.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 348 -0.145 0.727 17.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 348 -1.022 -0.565 17.988 1.00 0.00 H new ATOM 637 N GLY A 349 -2.787 -1.895 9.918 1.00 0.00 N ATOM 638 CA GLY A 349 -3.056 -3.295 9.469 1.00 0.00 C ATOM 639 C GLY A 349 -4.562 -3.576 9.456 1.00 0.00 C ATOM 640 O GLY A 349 -4.988 -4.665 9.133 1.00 0.00 O ATOM 0 H GLY A 349 -2.959 -1.171 9.220 1.00 0.00 H new ATOM 0 HA2 GLY A 349 -2.643 -3.449 8.472 1.00 0.00 H new ATOM 0 HA3 GLY A 349 -2.555 -3.999 10.134 1.00 0.00 H new ATOM 644 N ASP A 350 -5.369 -2.608 9.801 1.00 0.00 N ATOM 645 CA ASP A 350 -6.842 -2.834 9.804 1.00 0.00 C ATOM 646 C ASP A 350 -7.476 -2.072 8.638 1.00 0.00 C ATOM 647 O ASP A 350 -8.197 -1.113 8.830 1.00 0.00 O ATOM 648 CB ASP A 350 -7.433 -2.328 11.123 1.00 0.00 C ATOM 649 CG ASP A 350 -8.922 -2.674 11.181 1.00 0.00 C ATOM 650 OD1 ASP A 350 -9.390 -3.347 10.278 1.00 0.00 O ATOM 651 OD2 ASP A 350 -9.568 -2.261 12.130 1.00 0.00 O ATOM 0 H ASP A 350 -5.072 -1.673 10.080 1.00 0.00 H new ATOM 0 HA ASP A 350 -7.047 -3.899 9.698 1.00 0.00 H new ATOM 0 HB2 ASP A 350 -6.910 -2.781 11.965 1.00 0.00 H new ATOM 0 HB3 ASP A 350 -7.296 -1.250 11.205 1.00 0.00 H new ATOM 656 N TRP A 351 -7.207 -2.488 7.432 1.00 0.00 N ATOM 657 CA TRP A 351 -7.790 -1.781 6.255 1.00 0.00 C ATOM 658 C TRP A 351 -7.564 -2.601 4.990 1.00 0.00 C ATOM 659 O TRP A 351 -6.614 -3.350 4.881 1.00 0.00 O ATOM 660 CB TRP A 351 -7.102 -0.432 6.097 1.00 0.00 C ATOM 661 CG TRP A 351 -7.110 -0.015 4.657 1.00 0.00 C ATOM 662 CD1 TRP A 351 -8.015 0.813 4.086 1.00 0.00 C ATOM 663 CD2 TRP A 351 -6.175 -0.384 3.604 1.00 0.00 C ATOM 664 NE1 TRP A 351 -7.689 0.977 2.749 1.00 0.00 N ATOM 665 CE2 TRP A 351 -6.561 0.256 2.406 1.00 0.00 C ATOM 666 CE3 TRP A 351 -5.041 -1.206 3.577 1.00 0.00 C ATOM 667 CZ2 TRP A 351 -5.835 0.086 1.222 1.00 0.00 C ATOM 668 CZ3 TRP A 351 -4.311 -1.379 2.393 1.00 0.00 C ATOM 669 CH2 TRP A 351 -4.707 -0.733 1.217 1.00 0.00 C ATOM 0 H TRP A 351 -6.610 -3.285 7.209 1.00 0.00 H new ATOM 0 HA TRP A 351 -8.860 -1.645 6.411 1.00 0.00 H new ATOM 0 HB2 TRP A 351 -7.610 0.317 6.703 1.00 0.00 H new ATOM 0 HB3 TRP A 351 -6.076 -0.494 6.460 1.00 0.00 H new ATOM 0 HD1 TRP A 351 -8.854 1.271 4.589 1.00 0.00 H new ATOM 0 HE1 TRP A 351 -8.217 1.558 2.098 1.00 0.00 H new ATOM 0 HE3 TRP A 351 -4.726 -1.712 4.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 351 -6.147 0.586 0.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 351 -3.438 -2.015 2.389 1.00 0.00 H new ATOM 0 HH2 TRP A 351 -4.140 -0.868 0.308 1.00 0.00 H new ATOM 680 N ARG A 352 -8.423 -2.448 4.024 1.00 0.00 N ATOM 681 CA ARG A 352 -8.253 -3.195 2.755 1.00 0.00 C ATOM 682 C ARG A 352 -8.538 -2.234 1.596 1.00 0.00 C ATOM 683 O ARG A 352 -9.282 -1.284 1.744 1.00 0.00 O ATOM 684 CB ARG A 352 -9.226 -4.373 2.724 1.00 0.00 C ATOM 685 CG ARG A 352 -9.096 -5.175 4.018 1.00 0.00 C ATOM 686 CD ARG A 352 -9.831 -6.508 3.867 1.00 0.00 C ATOM 687 NE ARG A 352 -11.184 -6.268 3.291 1.00 0.00 N ATOM 688 CZ ARG A 352 -12.114 -5.712 4.018 1.00 0.00 C ATOM 689 NH1 ARG A 352 -11.860 -5.366 5.250 1.00 0.00 N ATOM 690 NH2 ARG A 352 -13.299 -5.501 3.513 1.00 0.00 N ATOM 0 H ARG A 352 -9.237 -1.835 4.061 1.00 0.00 H new ATOM 0 HA ARG A 352 -7.239 -3.585 2.669 1.00 0.00 H new ATOM 0 HB2 ARG A 352 -10.248 -4.012 2.609 1.00 0.00 H new ATOM 0 HB3 ARG A 352 -9.015 -5.011 1.866 1.00 0.00 H new ATOM 0 HG2 ARG A 352 -8.045 -5.351 4.245 1.00 0.00 H new ATOM 0 HG3 ARG A 352 -9.512 -4.610 4.852 1.00 0.00 H new ATOM 0 HD2 ARG A 352 -9.263 -7.177 3.221 1.00 0.00 H new ATOM 0 HD3 ARG A 352 -9.919 -6.999 4.836 1.00 0.00 H new ATOM 0 HE ARG A 352 -11.383 -6.538 2.328 1.00 0.00 H new ATOM 0 HH11 ARG A 352 -10.934 -5.530 5.645 1.00 0.00 H new ATOM 0 HH12 ARG A 352 -12.587 -4.931 5.818 1.00 0.00 H new ATOM 0 HH21 ARG A 352 -13.498 -5.771 2.550 1.00 0.00 H new ATOM 0 HH22 ARG A 352 -14.026 -5.066 4.082 1.00 0.00 H new ATOM 704 N CYS A 353 -7.949 -2.449 0.452 1.00 0.00 N ATOM 705 CA CYS A 353 -8.192 -1.517 -0.688 1.00 0.00 C ATOM 706 C CYS A 353 -9.637 -1.681 -1.192 1.00 0.00 C ATOM 707 O CYS A 353 -10.317 -2.611 -0.819 1.00 0.00 O ATOM 708 CB CYS A 353 -7.208 -1.828 -1.809 1.00 0.00 C ATOM 709 SG CYS A 353 -7.867 -3.169 -2.819 1.00 0.00 S ATOM 0 H CYS A 353 -7.314 -3.223 0.257 1.00 0.00 H new ATOM 0 HA CYS A 353 -8.049 -0.488 -0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -7.044 -0.942 -2.422 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -6.241 -2.111 -1.393 1.00 0.00 H new ATOM 0 HG CYS A 353 -7.559 -4.311 -2.279 1.00 0.00 H new ATOM 714 N PRO A 354 -10.119 -0.782 -2.023 1.00 0.00 N ATOM 715 CA PRO A 354 -11.518 -0.856 -2.548 1.00 0.00 C ATOM 716 C PRO A 354 -11.773 -2.102 -3.404 1.00 0.00 C ATOM 717 O PRO A 354 -12.891 -2.564 -3.524 1.00 0.00 O ATOM 718 CB PRO A 354 -11.676 0.409 -3.403 1.00 0.00 C ATOM 719 CG PRO A 354 -10.533 1.299 -3.038 1.00 0.00 C ATOM 720 CD PRO A 354 -9.405 0.386 -2.570 1.00 0.00 C ATOM 0 HA PRO A 354 -12.233 -0.921 -1.728 1.00 0.00 H new ATOM 0 HB2 PRO A 354 -11.658 0.166 -4.466 1.00 0.00 H new ATOM 0 HB3 PRO A 354 -12.630 0.898 -3.204 1.00 0.00 H new ATOM 0 HG2 PRO A 354 -10.218 1.897 -3.893 1.00 0.00 H new ATOM 0 HG3 PRO A 354 -10.820 1.996 -2.250 1.00 0.00 H new ATOM 0 HD2 PRO A 354 -8.747 0.106 -3.392 1.00 0.00 H new ATOM 0 HD3 PRO A 354 -8.784 0.868 -1.815 1.00 0.00 H new ATOM 823 N ALA B 363 -3.845 -1.807 7.372 1.00 0.00 N ATOM 824 CA ALA B 363 -2.826 -1.725 6.288 1.00 0.00 C ATOM 825 C ALA B 363 -1.433 -1.892 6.880 1.00 0.00 C ATOM 826 O ALA B 363 -1.183 -1.543 8.016 1.00 0.00 O ATOM 827 CB ALA B 363 -2.917 -0.364 5.593 1.00 0.00 C ATOM 0 HA ALA B 363 -3.014 -2.517 5.563 1.00 0.00 H new ATOM 0 HB1 ALA B 363 -2.170 -0.309 4.801 1.00 0.00 H new ATOM 0 HB2 ALA B 363 -3.911 -0.241 5.163 1.00 0.00 H new ATOM 0 HB3 ALA B 363 -2.735 0.428 6.319 1.00 0.00 H new ATOM 835 N ARG B 364 -0.526 -2.425 6.111 1.00 0.00 N ATOM 836 CA ARG B 364 0.859 -2.622 6.616 1.00 0.00 C ATOM 837 C ARG B 364 1.812 -1.739 5.807 1.00 0.00 C ATOM 838 O ARG B 364 1.690 -1.611 4.605 1.00 0.00 O ATOM 839 CB ARG B 364 1.224 -4.098 6.471 1.00 0.00 C ATOM 840 CG ARG B 364 0.369 -4.913 7.444 1.00 0.00 C ATOM 841 CD ARG B 364 0.328 -6.374 6.998 1.00 0.00 C ATOM 842 NE ARG B 364 1.681 -6.981 7.133 1.00 0.00 N ATOM 843 CZ ARG B 364 2.004 -8.015 6.406 1.00 0.00 C ATOM 844 NH1 ARG B 364 1.143 -8.510 5.558 1.00 0.00 N ATOM 845 NH2 ARG B 364 3.188 -8.551 6.523 1.00 0.00 N ATOM 0 H ARG B 364 -0.685 -2.733 5.152 1.00 0.00 H new ATOM 0 HA ARG B 364 0.935 -2.342 7.667 1.00 0.00 H new ATOM 0 HB2 ARG B 364 1.052 -4.431 5.447 1.00 0.00 H new ATOM 0 HB3 ARG B 364 2.283 -4.248 6.682 1.00 0.00 H new ATOM 0 HG2 ARG B 364 0.780 -4.842 8.451 1.00 0.00 H new ATOM 0 HG3 ARG B 364 -0.642 -4.507 7.483 1.00 0.00 H new ATOM 0 HD2 ARG B 364 -0.391 -6.928 7.602 1.00 0.00 H new ATOM 0 HD3 ARG B 364 -0.008 -6.439 5.963 1.00 0.00 H new ATOM 0 HE ARG B 364 2.354 -6.589 7.792 1.00 0.00 H new ATOM 0 HH11 ARG B 364 0.219 -8.088 5.465 1.00 0.00 H new ATOM 0 HH12 ARG B 364 1.395 -9.318 4.989 1.00 0.00 H new ATOM 0 HH21 ARG B 364 3.861 -8.162 7.183 1.00 0.00 H new ATOM 0 HH22 ARG B 364 3.440 -9.359 5.955 1.00 0.00 H new ATOM 859 N THR B 365 2.744 -1.104 6.465 1.00 0.00 N ATOM 860 CA THR B 365 3.688 -0.198 5.750 1.00 0.00 C ATOM 861 C THR B 365 4.759 -1.002 5.014 1.00 0.00 C ATOM 862 O THR B 365 5.312 -1.949 5.537 1.00 0.00 O ATOM 863 CB THR B 365 4.359 0.731 6.768 1.00 0.00 C ATOM 864 OG1 THR B 365 3.624 1.944 6.854 1.00 0.00 O ATOM 865 CG2 THR B 365 5.798 1.032 6.338 1.00 0.00 C ATOM 0 H THR B 365 2.893 -1.174 7.472 1.00 0.00 H new ATOM 0 HA THR B 365 3.129 0.385 5.018 1.00 0.00 H new ATOM 0 HB THR B 365 4.376 0.242 7.742 1.00 0.00 H new ATOM 0 HG1 THR B 365 4.050 2.539 7.506 1.00 0.00 H new ATOM 0 HG21 THR B 365 6.265 1.693 7.068 1.00 0.00 H new ATOM 0 HG22 THR B 365 6.362 0.101 6.278 1.00 0.00 H new ATOM 0 HG23 THR B 365 5.792 1.517 5.362 1.00 0.00 H new ATOM 873 N LYS B 366 5.066 -0.607 3.805 1.00 0.00 N ATOM 874 CA LYS B 366 6.116 -1.315 3.024 1.00 0.00 C ATOM 875 C LYS B 366 7.136 -0.289 2.526 1.00 0.00 C ATOM 876 O LYS B 366 6.787 0.824 2.159 1.00 0.00 O ATOM 877 CB LYS B 366 5.485 -2.037 1.828 1.00 0.00 C ATOM 878 CG LYS B 366 5.727 -3.542 1.946 1.00 0.00 C ATOM 879 CD LYS B 366 4.828 -4.125 3.040 1.00 0.00 C ATOM 880 CE LYS B 366 5.178 -5.597 3.263 1.00 0.00 C ATOM 881 NZ LYS B 366 6.073 -6.066 2.168 1.00 0.00 N ATOM 0 H LYS B 366 4.630 0.181 3.325 1.00 0.00 H new ATOM 0 HA LYS B 366 6.608 -2.052 3.658 1.00 0.00 H new ATOM 0 HB2 LYS B 366 4.415 -1.833 1.792 1.00 0.00 H new ATOM 0 HB3 LYS B 366 5.913 -1.662 0.898 1.00 0.00 H new ATOM 0 HG2 LYS B 366 5.519 -4.029 0.993 1.00 0.00 H new ATOM 0 HG3 LYS B 366 6.774 -3.734 2.181 1.00 0.00 H new ATOM 0 HD2 LYS B 366 4.957 -3.566 3.967 1.00 0.00 H new ATOM 0 HD3 LYS B 366 3.781 -4.029 2.753 1.00 0.00 H new ATOM 0 HE2 LYS B 366 5.669 -5.723 4.228 1.00 0.00 H new ATOM 0 HE3 LYS B 366 4.269 -6.198 3.287 1.00 0.00 H new ATOM 0 HZ1 LYS B 366 6.229 -7.090 2.262 1.00 0.00 H new ATOM 0 HZ2 LYS B 366 5.630 -5.866 1.248 1.00 0.00 H new ATOM 0 HZ3 LYS B 366 6.985 -5.570 2.228 1.00 0.00 H new ATOM 895 N GLN B 367 8.392 -0.657 2.529 1.00 0.00 N ATOM 896 CA GLN B 367 9.465 0.279 2.077 1.00 0.00 C ATOM 897 C GLN B 367 10.235 -0.332 0.906 1.00 0.00 C ATOM 898 O GLN B 367 10.477 -1.523 0.867 1.00 0.00 O ATOM 899 CB GLN B 367 10.436 0.511 3.237 1.00 0.00 C ATOM 900 CG GLN B 367 10.910 -0.839 3.780 1.00 0.00 C ATOM 901 CD GLN B 367 11.851 -0.611 4.964 1.00 0.00 C ATOM 902 OE1 GLN B 367 11.409 -0.389 6.073 1.00 0.00 O ATOM 903 NE2 GLN B 367 13.141 -0.659 4.773 1.00 0.00 N ATOM 0 H GLN B 367 8.723 -1.574 2.828 1.00 0.00 H new ATOM 0 HA GLN B 367 9.014 1.219 1.760 1.00 0.00 H new ATOM 0 HB2 GLN B 367 11.289 1.100 2.900 1.00 0.00 H new ATOM 0 HB3 GLN B 367 9.947 1.082 4.027 1.00 0.00 H new ATOM 0 HG2 GLN B 367 10.054 -1.438 4.092 1.00 0.00 H new ATOM 0 HG3 GLN B 367 11.422 -1.398 2.997 1.00 0.00 H new ATOM 0 HE21 GLN B 367 13.512 -0.846 3.841 1.00 0.00 H new ATOM 0 HE22 GLN B 367 13.778 -0.510 5.555 1.00 0.00 H new