USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 357 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 327 CYS SG : rot -48:sc= -6.98! USER MOD Set 1.2: A 330 CYS SG : rot -38:sc= -1.11! USER MOD Set 1.3: A 353 CYS SG : rot 120:sc= -1.99 USER MOD Set 2.1: A 312 CYS SG : rot -141:sc= 1.24 USER MOD Set 2.2: A 315 CYS SG : rot 132:sc= 0.385 USER MOD Set 2.3: A 335 HIS : no HD1:sc= -4.42! C(o=-5.5!,f=-7.7!) USER MOD Set 2.4: A 338 CYS SG : rot 50:sc= -2.66! USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 319 ASN : amide:sc= -1.25 X(o=-1.3,f=-1.5!) USER MOD Single : A 333 SER OG : rot 153:sc= -10.6! USER MOD Single : A 334 TYR OH : rot 50:sc= -1.28 USER MOD Single : A 336 THR OG1 : rot -178:sc= -1.34! USER MOD Single : A 344 HIS : no HD1:sc= -0.419 K(o=-0.42,f=-1.4) USER MOD Single : A 348 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 365 THR OG1 : rot -170:sc= -0.55 USER MOD Single : B 366 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 367 GLN : amide:sc= -0.346 K(o=-0.35,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 311 5.377 -3.208 -4.257 1.00 0.00 N ATOM 82 CA VAL A 311 5.527 -1.756 -4.528 1.00 0.00 C ATOM 83 C VAL A 311 4.161 -1.194 -4.907 1.00 0.00 C ATOM 84 O VAL A 311 3.312 -1.905 -5.410 1.00 0.00 O ATOM 85 CB VAL A 311 6.517 -1.536 -5.670 1.00 0.00 C ATOM 86 CG1 VAL A 311 7.921 -1.928 -5.214 1.00 0.00 C ATOM 87 CG2 VAL A 311 6.111 -2.398 -6.868 1.00 0.00 C ATOM 0 HA VAL A 311 5.907 -1.249 -3.641 1.00 0.00 H new ATOM 0 HB VAL A 311 6.511 -0.485 -5.958 1.00 0.00 H new ATOM 0 HG11 VAL A 311 8.626 -1.770 -6.030 1.00 0.00 H new ATOM 0 HG12 VAL A 311 8.211 -1.315 -4.361 1.00 0.00 H new ATOM 0 HG13 VAL A 311 7.930 -2.979 -4.925 1.00 0.00 H new ATOM 0 HG21 VAL A 311 6.817 -2.242 -7.684 1.00 0.00 H new ATOM 0 HG22 VAL A 311 6.117 -3.449 -6.579 1.00 0.00 H new ATOM 0 HG23 VAL A 311 5.110 -2.118 -7.195 1.00 0.00 H new ATOM 97 N CYS A 312 3.930 0.067 -4.684 1.00 0.00 N ATOM 98 CA CYS A 312 2.610 0.634 -5.044 1.00 0.00 C ATOM 99 C CYS A 312 2.286 0.181 -6.463 1.00 0.00 C ATOM 100 O CYS A 312 2.966 0.521 -7.412 1.00 0.00 O ATOM 101 CB CYS A 312 2.685 2.156 -4.968 1.00 0.00 C ATOM 102 SG CYS A 312 1.327 2.899 -5.910 1.00 0.00 S ATOM 0 H CYS A 312 4.593 0.723 -4.271 1.00 0.00 H new ATOM 0 HA CYS A 312 1.831 0.294 -4.361 1.00 0.00 H new ATOM 0 HB2 CYS A 312 2.634 2.478 -3.928 1.00 0.00 H new ATOM 0 HB3 CYS A 312 3.641 2.500 -5.362 1.00 0.00 H new ATOM 0 HG CYS A 312 1.756 3.960 -6.526 1.00 0.00 H new ATOM 107 N LEU A 313 1.274 -0.625 -6.602 1.00 0.00 N ATOM 108 CA LEU A 313 0.915 -1.159 -7.941 1.00 0.00 C ATOM 109 C LEU A 313 0.771 -0.007 -8.934 1.00 0.00 C ATOM 110 O LEU A 313 1.189 -0.101 -10.072 1.00 0.00 O ATOM 111 CB LEU A 313 -0.414 -1.907 -7.825 1.00 0.00 C ATOM 112 CG LEU A 313 -0.427 -3.091 -8.792 1.00 0.00 C ATOM 113 CD1 LEU A 313 0.297 -4.276 -8.147 1.00 0.00 C ATOM 114 CD2 LEU A 313 -1.874 -3.486 -9.093 1.00 0.00 C ATOM 0 H LEU A 313 0.675 -0.939 -5.838 1.00 0.00 H new ATOM 0 HA LEU A 313 1.695 -1.834 -8.295 1.00 0.00 H new ATOM 0 HB2 LEU A 313 -0.556 -2.259 -6.803 1.00 0.00 H new ATOM 0 HB3 LEU A 313 -1.242 -1.234 -8.049 1.00 0.00 H new ATOM 0 HG LEU A 313 0.075 -2.812 -9.718 1.00 0.00 H new ATOM 0 HD11 LEU A 313 0.291 -5.123 -8.833 1.00 0.00 H new ATOM 0 HD12 LEU A 313 1.327 -3.996 -7.925 1.00 0.00 H new ATOM 0 HD13 LEU A 313 -0.210 -4.553 -7.223 1.00 0.00 H new ATOM 0 HD21 LEU A 313 -1.885 -4.330 -9.782 1.00 0.00 H new ATOM 0 HD22 LEU A 313 -2.374 -3.768 -8.167 1.00 0.00 H new ATOM 0 HD23 LEU A 313 -2.395 -2.642 -9.545 1.00 0.00 H new ATOM 126 N LEU A 314 0.180 1.074 -8.519 1.00 0.00 N ATOM 127 CA LEU A 314 0.008 2.225 -9.445 1.00 0.00 C ATOM 128 C LEU A 314 1.373 2.849 -9.782 1.00 0.00 C ATOM 129 O LEU A 314 1.655 3.142 -10.927 1.00 0.00 O ATOM 130 CB LEU A 314 -0.918 3.249 -8.785 1.00 0.00 C ATOM 131 CG LEU A 314 -2.221 2.555 -8.373 1.00 0.00 C ATOM 132 CD1 LEU A 314 -3.215 3.579 -7.829 1.00 0.00 C ATOM 133 CD2 LEU A 314 -2.833 1.866 -9.588 1.00 0.00 C ATOM 0 H LEU A 314 -0.192 1.212 -7.579 1.00 0.00 H new ATOM 0 HA LEU A 314 -0.438 1.888 -10.381 1.00 0.00 H new ATOM 0 HB2 LEU A 314 -0.433 3.687 -7.913 1.00 0.00 H new ATOM 0 HB3 LEU A 314 -1.129 4.065 -9.476 1.00 0.00 H new ATOM 0 HG LEU A 314 -2.000 1.821 -7.598 1.00 0.00 H new ATOM 0 HD11 LEU A 314 -4.136 3.074 -7.540 1.00 0.00 H new ATOM 0 HD12 LEU A 314 -2.786 4.076 -6.959 1.00 0.00 H new ATOM 0 HD13 LEU A 314 -3.433 4.319 -8.599 1.00 0.00 H new ATOM 0 HD21 LEU A 314 -3.760 1.372 -9.297 1.00 0.00 H new ATOM 0 HD22 LEU A 314 -3.043 2.607 -10.359 1.00 0.00 H new ATOM 0 HD23 LEU A 314 -2.134 1.126 -9.977 1.00 0.00 H new ATOM 145 N CYS A 315 2.231 3.040 -8.813 1.00 0.00 N ATOM 146 CA CYS A 315 3.574 3.628 -9.116 1.00 0.00 C ATOM 147 C CYS A 315 4.570 2.505 -9.389 1.00 0.00 C ATOM 148 O CYS A 315 5.020 2.304 -10.499 1.00 0.00 O ATOM 149 CB CYS A 315 4.107 4.437 -7.930 1.00 0.00 C ATOM 150 SG CYS A 315 2.973 5.776 -7.517 1.00 0.00 S ATOM 0 H CYS A 315 2.064 2.817 -7.832 1.00 0.00 H new ATOM 0 HA CYS A 315 3.461 4.280 -9.982 1.00 0.00 H new ATOM 0 HB2 CYS A 315 4.238 3.784 -7.067 1.00 0.00 H new ATOM 0 HB3 CYS A 315 5.088 4.845 -8.173 1.00 0.00 H new ATOM 0 HG CYS A 315 2.753 5.779 -6.236 1.00 0.00 H new ATOM 155 N GLY A 316 4.931 1.790 -8.360 1.00 0.00 N ATOM 156 CA GLY A 316 5.917 0.691 -8.509 1.00 0.00 C ATOM 157 C GLY A 316 7.210 1.103 -7.804 1.00 0.00 C ATOM 158 O GLY A 316 8.174 0.364 -7.765 1.00 0.00 O ATOM 0 H GLY A 316 4.579 1.924 -7.412 1.00 0.00 H new ATOM 0 HA2 GLY A 316 5.526 -0.230 -8.077 1.00 0.00 H new ATOM 0 HA3 GLY A 316 6.107 0.492 -9.564 1.00 0.00 H new ATOM 162 N SER A 317 7.229 2.280 -7.236 1.00 0.00 N ATOM 163 CA SER A 317 8.448 2.748 -6.518 1.00 0.00 C ATOM 164 C SER A 317 8.405 2.246 -5.074 1.00 0.00 C ATOM 165 O SER A 317 9.423 1.991 -4.466 1.00 0.00 O ATOM 166 CB SER A 317 8.489 4.277 -6.526 1.00 0.00 C ATOM 167 OG SER A 317 8.448 4.741 -7.869 1.00 0.00 O ATOM 0 H SER A 317 6.450 2.938 -7.239 1.00 0.00 H new ATOM 0 HA SER A 317 9.338 2.360 -7.014 1.00 0.00 H new ATOM 0 HB2 SER A 317 7.645 4.678 -5.965 1.00 0.00 H new ATOM 0 HB3 SER A 317 9.395 4.631 -6.034 1.00 0.00 H new ATOM 0 HG SER A 317 8.472 5.721 -7.878 1.00 0.00 H new ATOM 173 N GLY A 318 7.224 2.098 -4.533 1.00 0.00 N ATOM 174 CA GLY A 318 7.079 1.605 -3.131 1.00 0.00 C ATOM 175 C GLY A 318 8.198 2.145 -2.243 1.00 0.00 C ATOM 176 O GLY A 318 8.589 1.518 -1.281 1.00 0.00 O ATOM 0 H GLY A 318 6.344 2.300 -5.008 1.00 0.00 H new ATOM 0 HA2 GLY A 318 6.112 1.912 -2.732 1.00 0.00 H new ATOM 0 HA3 GLY A 318 7.096 0.515 -3.121 1.00 0.00 H new ATOM 180 N ASN A 319 8.723 3.297 -2.548 1.00 0.00 N ATOM 181 CA ASN A 319 9.815 3.842 -1.704 1.00 0.00 C ATOM 182 C ASN A 319 9.224 4.650 -0.550 1.00 0.00 C ATOM 183 O ASN A 319 9.850 4.814 0.477 1.00 0.00 O ATOM 184 CB ASN A 319 10.694 4.750 -2.560 1.00 0.00 C ATOM 185 CG ASN A 319 10.021 6.116 -2.714 1.00 0.00 C ATOM 186 OD1 ASN A 319 10.146 6.968 -1.858 1.00 0.00 O ATOM 187 ND2 ASN A 319 9.307 6.360 -3.779 1.00 0.00 N ATOM 0 H ASN A 319 8.445 3.879 -3.338 1.00 0.00 H new ATOM 0 HA ASN A 319 10.408 3.022 -1.298 1.00 0.00 H new ATOM 0 HB2 ASN A 319 11.674 4.866 -2.098 1.00 0.00 H new ATOM 0 HB3 ASN A 319 10.855 4.300 -3.540 1.00 0.00 H new ATOM 0 HD21 ASN A 319 8.854 7.267 -3.892 1.00 0.00 H new ATOM 0 HD22 ASN A 319 9.202 5.644 -4.498 1.00 0.00 H new ATOM 194 N ASP A 320 8.024 5.139 -0.713 1.00 0.00 N ATOM 195 CA ASP A 320 7.378 5.942 0.367 1.00 0.00 C ATOM 196 C ASP A 320 7.049 5.039 1.555 1.00 0.00 C ATOM 197 O ASP A 320 5.975 4.483 1.662 1.00 0.00 O ATOM 198 CB ASP A 320 6.101 6.583 -0.167 1.00 0.00 C ATOM 199 CG ASP A 320 6.451 7.537 -1.310 1.00 0.00 C ATOM 200 OD1 ASP A 320 7.613 7.890 -1.427 1.00 0.00 O ATOM 201 OD2 ASP A 320 5.551 7.901 -2.049 1.00 0.00 O ATOM 0 H ASP A 320 7.459 5.016 -1.553 1.00 0.00 H new ATOM 0 HA ASP A 320 8.063 6.725 0.694 1.00 0.00 H new ATOM 0 HB2 ASP A 320 5.414 5.813 -0.519 1.00 0.00 H new ATOM 0 HB3 ASP A 320 5.592 7.124 0.630 1.00 0.00 H new ATOM 206 N GLU A 321 7.995 4.880 2.431 1.00 0.00 N ATOM 207 CA GLU A 321 7.812 4.004 3.621 1.00 0.00 C ATOM 208 C GLU A 321 6.559 4.369 4.425 1.00 0.00 C ATOM 209 O GLU A 321 5.875 3.509 4.941 1.00 0.00 O ATOM 210 CB GLU A 321 9.031 4.187 4.519 1.00 0.00 C ATOM 211 CG GLU A 321 10.284 3.819 3.725 1.00 0.00 C ATOM 212 CD GLU A 321 10.900 5.074 3.093 1.00 0.00 C ATOM 213 OE1 GLU A 321 10.286 6.126 3.174 1.00 0.00 O ATOM 214 OE2 GLU A 321 11.980 4.959 2.536 1.00 0.00 O ATOM 0 H GLU A 321 8.909 5.330 2.373 1.00 0.00 H new ATOM 0 HA GLU A 321 7.698 2.975 3.280 1.00 0.00 H new ATOM 0 HB2 GLU A 321 9.093 5.218 4.866 1.00 0.00 H new ATOM 0 HB3 GLU A 321 8.946 3.557 5.404 1.00 0.00 H new ATOM 0 HG2 GLU A 321 11.011 3.339 4.381 1.00 0.00 H new ATOM 0 HG3 GLU A 321 10.032 3.098 2.947 1.00 0.00 H new ATOM 221 N ASP A 322 6.274 5.625 4.578 1.00 0.00 N ATOM 222 CA ASP A 322 5.093 6.015 5.399 1.00 0.00 C ATOM 223 C ASP A 322 3.794 5.979 4.589 1.00 0.00 C ATOM 224 O ASP A 322 2.719 5.994 5.156 1.00 0.00 O ATOM 225 CB ASP A 322 5.303 7.432 5.932 1.00 0.00 C ATOM 226 CG ASP A 322 6.479 7.441 6.911 1.00 0.00 C ATOM 227 OD1 ASP A 322 6.895 6.368 7.316 1.00 0.00 O ATOM 228 OD2 ASP A 322 6.945 8.520 7.237 1.00 0.00 O ATOM 0 H ASP A 322 6.802 6.399 4.174 1.00 0.00 H new ATOM 0 HA ASP A 322 5.002 5.298 6.215 1.00 0.00 H new ATOM 0 HB2 ASP A 322 5.498 8.117 5.107 1.00 0.00 H new ATOM 0 HB3 ASP A 322 4.399 7.782 6.430 1.00 0.00 H new ATOM 233 N ARG A 323 3.864 5.975 3.283 1.00 0.00 N ATOM 234 CA ARG A 323 2.601 5.991 2.487 1.00 0.00 C ATOM 235 C ARG A 323 2.317 4.644 1.818 1.00 0.00 C ATOM 236 O ARG A 323 1.205 4.384 1.411 1.00 0.00 O ATOM 237 CB ARG A 323 2.709 7.081 1.429 1.00 0.00 C ATOM 238 CG ARG A 323 3.115 8.391 2.109 1.00 0.00 C ATOM 239 CD ARG A 323 2.057 8.776 3.141 1.00 0.00 C ATOM 240 NE ARG A 323 2.126 10.243 3.400 1.00 0.00 N ATOM 241 CZ ARG A 323 1.112 10.858 3.944 1.00 0.00 C ATOM 242 NH1 ARG A 323 0.037 10.189 4.263 1.00 0.00 N ATOM 243 NH2 ARG A 323 1.173 12.141 4.171 1.00 0.00 N ATOM 0 H ARG A 323 4.727 5.962 2.740 1.00 0.00 H new ATOM 0 HA ARG A 323 1.772 6.189 3.166 1.00 0.00 H new ATOM 0 HB2 ARG A 323 3.446 6.803 0.675 1.00 0.00 H new ATOM 0 HB3 ARG A 323 1.756 7.203 0.914 1.00 0.00 H new ATOM 0 HG2 ARG A 323 4.086 8.277 2.592 1.00 0.00 H new ATOM 0 HG3 ARG A 323 3.219 9.182 1.366 1.00 0.00 H new ATOM 0 HD2 ARG A 323 1.065 8.506 2.779 1.00 0.00 H new ATOM 0 HD3 ARG A 323 2.219 8.224 4.067 1.00 0.00 H new ATOM 0 HE ARG A 323 2.966 10.766 3.152 1.00 0.00 H new ATOM 0 HH11 ARG A 323 -0.010 9.185 4.087 1.00 0.00 H new ATOM 0 HH12 ARG A 323 -0.756 10.670 4.688 1.00 0.00 H new ATOM 0 HH21 ARG A 323 2.013 12.663 3.923 1.00 0.00 H new ATOM 0 HH22 ARG A 323 0.380 12.622 4.596 1.00 0.00 H new ATOM 257 N LEU A 324 3.287 3.783 1.678 1.00 0.00 N ATOM 258 CA LEU A 324 3.000 2.486 1.016 1.00 0.00 C ATOM 259 C LEU A 324 2.163 1.605 1.949 1.00 0.00 C ATOM 260 O LEU A 324 2.655 1.107 2.942 1.00 0.00 O ATOM 261 CB LEU A 324 4.329 1.799 0.719 1.00 0.00 C ATOM 262 CG LEU A 324 4.152 0.715 -0.343 1.00 0.00 C ATOM 263 CD1 LEU A 324 3.069 -0.276 0.075 1.00 0.00 C ATOM 264 CD2 LEU A 324 3.756 1.344 -1.675 1.00 0.00 C ATOM 0 H LEU A 324 4.249 3.920 1.988 1.00 0.00 H new ATOM 0 HA LEU A 324 2.444 2.649 0.093 1.00 0.00 H new ATOM 0 HB2 LEU A 324 5.056 2.535 0.376 1.00 0.00 H new ATOM 0 HB3 LEU A 324 4.728 1.358 1.632 1.00 0.00 H new ATOM 0 HG LEU A 324 5.101 0.189 -0.449 1.00 0.00 H new ATOM 0 HD11 LEU A 324 2.958 -1.040 -0.695 1.00 0.00 H new ATOM 0 HD12 LEU A 324 3.351 -0.747 1.016 1.00 0.00 H new ATOM 0 HD13 LEU A 324 2.123 0.251 0.202 1.00 0.00 H new ATOM 0 HD21 LEU A 324 3.633 0.562 -2.424 1.00 0.00 H new ATOM 0 HD22 LEU A 324 2.817 1.885 -1.557 1.00 0.00 H new ATOM 0 HD23 LEU A 324 4.535 2.035 -1.997 1.00 0.00 H new ATOM 276 N LEU A 325 0.909 1.384 1.624 1.00 0.00 N ATOM 277 CA LEU A 325 0.063 0.508 2.485 1.00 0.00 C ATOM 278 C LEU A 325 -0.198 -0.799 1.735 1.00 0.00 C ATOM 279 O LEU A 325 -0.555 -0.796 0.574 1.00 0.00 O ATOM 280 CB LEU A 325 -1.283 1.172 2.826 1.00 0.00 C ATOM 281 CG LEU A 325 -1.443 2.504 2.097 1.00 0.00 C ATOM 282 CD1 LEU A 325 -1.897 2.232 0.669 1.00 0.00 C ATOM 283 CD2 LEU A 325 -2.505 3.339 2.806 1.00 0.00 C ATOM 0 H LEU A 325 0.442 1.772 0.804 1.00 0.00 H new ATOM 0 HA LEU A 325 0.592 0.326 3.421 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -2.100 0.505 2.553 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -1.350 1.333 3.902 1.00 0.00 H new ATOM 0 HG LEU A 325 -0.495 3.041 2.092 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -2.015 3.177 0.138 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -1.152 1.621 0.160 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -2.850 1.704 0.685 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -2.623 4.292 2.290 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.454 2.802 2.800 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -2.198 3.520 3.836 1.00 0.00 H new ATOM 295 N LEU A 326 -0.018 -1.917 2.380 1.00 0.00 N ATOM 296 CA LEU A 326 -0.249 -3.217 1.691 1.00 0.00 C ATOM 297 C LEU A 326 -1.636 -3.754 2.042 1.00 0.00 C ATOM 298 O LEU A 326 -1.978 -3.902 3.201 1.00 0.00 O ATOM 299 CB LEU A 326 0.828 -4.212 2.140 1.00 0.00 C ATOM 300 CG LEU A 326 0.450 -5.640 1.729 1.00 0.00 C ATOM 301 CD1 LEU A 326 1.681 -6.351 1.171 1.00 0.00 C ATOM 302 CD2 LEU A 326 -0.059 -6.404 2.954 1.00 0.00 C ATOM 0 H LEU A 326 0.279 -1.987 3.353 1.00 0.00 H new ATOM 0 HA LEU A 326 -0.194 -3.077 0.611 1.00 0.00 H new ATOM 0 HB2 LEU A 326 1.787 -3.942 1.697 1.00 0.00 H new ATOM 0 HB3 LEU A 326 0.950 -4.160 3.222 1.00 0.00 H new ATOM 0 HG LEU A 326 -0.330 -5.604 0.968 1.00 0.00 H new ATOM 0 HD11 LEU A 326 1.413 -7.366 0.879 1.00 0.00 H new ATOM 0 HD12 LEU A 326 2.051 -5.809 0.301 1.00 0.00 H new ATOM 0 HD13 LEU A 326 2.458 -6.386 1.935 1.00 0.00 H new ATOM 0 HD21 LEU A 326 -0.328 -7.419 2.663 1.00 0.00 H new ATOM 0 HD22 LEU A 326 0.723 -6.439 3.712 1.00 0.00 H new ATOM 0 HD23 LEU A 326 -0.935 -5.898 3.360 1.00 0.00 H new ATOM 314 N CYS A 327 -2.436 -4.057 1.042 1.00 0.00 N ATOM 315 CA CYS A 327 -3.798 -4.602 1.323 1.00 0.00 C ATOM 316 C CYS A 327 -3.686 -6.111 1.486 1.00 0.00 C ATOM 317 O CYS A 327 -3.201 -6.812 0.615 1.00 0.00 O ATOM 318 CB CYS A 327 -4.759 -4.264 0.181 1.00 0.00 C ATOM 319 SG CYS A 327 -5.583 -5.772 -0.415 1.00 0.00 S ATOM 0 H CYS A 327 -2.204 -3.950 0.055 1.00 0.00 H new ATOM 0 HA CYS A 327 -4.192 -4.154 2.235 1.00 0.00 H new ATOM 0 HB2 CYS A 327 -5.504 -3.545 0.523 1.00 0.00 H new ATOM 0 HB3 CYS A 327 -4.213 -3.792 -0.636 1.00 0.00 H new ATOM 0 HG CYS A 327 -4.696 -6.701 -0.616 1.00 0.00 H new ATOM 324 N ASP A 328 -4.109 -6.602 2.613 1.00 0.00 N ATOM 325 CA ASP A 328 -4.018 -8.064 2.888 1.00 0.00 C ATOM 326 C ASP A 328 -5.110 -8.833 2.143 1.00 0.00 C ATOM 327 O ASP A 328 -4.913 -9.958 1.729 1.00 0.00 O ATOM 328 CB ASP A 328 -4.175 -8.296 4.392 1.00 0.00 C ATOM 329 CG ASP A 328 -2.987 -7.681 5.134 1.00 0.00 C ATOM 330 OD1 ASP A 328 -1.978 -7.431 4.495 1.00 0.00 O ATOM 331 OD2 ASP A 328 -3.105 -7.471 6.331 1.00 0.00 O ATOM 0 H ASP A 328 -4.519 -6.049 3.366 1.00 0.00 H new ATOM 0 HA ASP A 328 -3.049 -8.425 2.544 1.00 0.00 H new ATOM 0 HB2 ASP A 328 -5.106 -7.851 4.743 1.00 0.00 H new ATOM 0 HB3 ASP A 328 -4.234 -9.364 4.601 1.00 0.00 H new ATOM 336 N GLY A 329 -6.264 -8.253 1.991 1.00 0.00 N ATOM 337 CA GLY A 329 -7.368 -8.972 1.300 1.00 0.00 C ATOM 338 C GLY A 329 -6.949 -9.358 -0.119 1.00 0.00 C ATOM 339 O GLY A 329 -6.940 -10.519 -0.478 1.00 0.00 O ATOM 0 H GLY A 329 -6.492 -7.313 2.315 1.00 0.00 H new ATOM 0 HA2 GLY A 329 -7.636 -9.866 1.863 1.00 0.00 H new ATOM 0 HA3 GLY A 329 -8.255 -8.340 1.264 1.00 0.00 H new ATOM 343 N CYS A 330 -6.616 -8.397 -0.933 1.00 0.00 N ATOM 344 CA CYS A 330 -6.216 -8.720 -2.329 1.00 0.00 C ATOM 345 C CYS A 330 -5.097 -7.783 -2.812 1.00 0.00 C ATOM 346 O CYS A 330 -3.981 -8.209 -3.034 1.00 0.00 O ATOM 347 CB CYS A 330 -7.439 -8.608 -3.245 1.00 0.00 C ATOM 348 SG CYS A 330 -8.023 -6.898 -3.315 1.00 0.00 S ATOM 0 H CYS A 330 -6.603 -7.406 -0.693 1.00 0.00 H new ATOM 0 HA CYS A 330 -5.832 -9.740 -2.359 1.00 0.00 H new ATOM 0 HB2 CYS A 330 -7.183 -8.952 -4.247 1.00 0.00 H new ATOM 0 HB3 CYS A 330 -8.235 -9.256 -2.879 1.00 0.00 H new ATOM 0 HG CYS A 330 -7.912 -6.353 -2.140 1.00 0.00 H new ATOM 353 N ASP A 331 -5.384 -6.519 -2.989 1.00 0.00 N ATOM 354 CA ASP A 331 -4.340 -5.572 -3.468 1.00 0.00 C ATOM 355 C ASP A 331 -3.023 -5.869 -2.760 1.00 0.00 C ATOM 356 O ASP A 331 -2.994 -6.294 -1.623 1.00 0.00 O ATOM 357 CB ASP A 331 -4.779 -4.132 -3.173 1.00 0.00 C ATOM 358 CG ASP A 331 -5.377 -3.482 -4.427 1.00 0.00 C ATOM 359 OD1 ASP A 331 -5.604 -4.188 -5.395 1.00 0.00 O ATOM 360 OD2 ASP A 331 -5.610 -2.286 -4.391 1.00 0.00 O ATOM 0 H ASP A 331 -6.300 -6.103 -2.821 1.00 0.00 H new ATOM 0 HA ASP A 331 -4.204 -5.690 -4.543 1.00 0.00 H new ATOM 0 HB2 ASP A 331 -5.515 -4.128 -2.369 1.00 0.00 H new ATOM 0 HB3 ASP A 331 -3.925 -3.550 -2.827 1.00 0.00 H new ATOM 365 N ASP A 332 -1.932 -5.664 -3.438 1.00 0.00 N ATOM 366 CA ASP A 332 -0.610 -5.952 -2.828 1.00 0.00 C ATOM 367 C ASP A 332 -0.026 -4.690 -2.199 1.00 0.00 C ATOM 368 O ASP A 332 0.138 -4.612 -1.000 1.00 0.00 O ATOM 369 CB ASP A 332 0.338 -6.460 -3.919 1.00 0.00 C ATOM 370 CG ASP A 332 0.656 -7.938 -3.681 1.00 0.00 C ATOM 371 OD1 ASP A 332 0.842 -8.310 -2.533 1.00 0.00 O ATOM 372 OD2 ASP A 332 0.712 -8.675 -4.652 1.00 0.00 O ATOM 0 H ASP A 332 -1.900 -5.308 -4.393 1.00 0.00 H new ATOM 0 HA ASP A 332 -0.731 -6.706 -2.050 1.00 0.00 H new ATOM 0 HB2 ASP A 332 -0.119 -6.330 -4.900 1.00 0.00 H new ATOM 0 HB3 ASP A 332 1.258 -5.875 -3.916 1.00 0.00 H new ATOM 377 N SER A 333 0.293 -3.701 -2.990 1.00 0.00 N ATOM 378 CA SER A 333 0.879 -2.461 -2.416 1.00 0.00 C ATOM 379 C SER A 333 0.274 -1.226 -3.072 1.00 0.00 C ATOM 380 O SER A 333 0.030 -1.189 -4.262 1.00 0.00 O ATOM 381 CB SER A 333 2.386 -2.471 -2.645 1.00 0.00 C ATOM 382 OG SER A 333 2.856 -1.132 -2.728 1.00 0.00 O ATOM 0 H SER A 333 0.173 -3.700 -4.003 1.00 0.00 H new ATOM 0 HA SER A 333 0.661 -2.428 -1.349 1.00 0.00 H new ATOM 0 HB2 SER A 333 2.886 -2.995 -1.830 1.00 0.00 H new ATOM 0 HB3 SER A 333 2.623 -3.010 -3.563 1.00 0.00 H new ATOM 0 HG SER A 333 3.794 -1.096 -2.445 1.00 0.00 H new ATOM 388 N TYR A 334 0.034 -0.210 -2.292 1.00 0.00 N ATOM 389 CA TYR A 334 -0.552 1.040 -2.843 1.00 0.00 C ATOM 390 C TYR A 334 -0.139 2.223 -1.965 1.00 0.00 C ATOM 391 O TYR A 334 0.296 2.053 -0.844 1.00 0.00 O ATOM 392 CB TYR A 334 -2.081 0.929 -2.851 1.00 0.00 C ATOM 393 CG TYR A 334 -2.527 0.051 -3.998 1.00 0.00 C ATOM 394 CD1 TYR A 334 -2.504 -1.343 -3.870 1.00 0.00 C ATOM 395 CD2 TYR A 334 -2.957 0.637 -5.194 1.00 0.00 C ATOM 396 CE1 TYR A 334 -2.914 -2.150 -4.937 1.00 0.00 C ATOM 397 CE2 TYR A 334 -3.368 -0.171 -6.260 1.00 0.00 C ATOM 398 CZ TYR A 334 -3.346 -1.564 -6.133 1.00 0.00 C ATOM 399 OH TYR A 334 -3.749 -2.361 -7.185 1.00 0.00 O ATOM 0 H TYR A 334 0.220 -0.193 -1.289 1.00 0.00 H new ATOM 0 HA TYR A 334 -0.191 1.192 -3.860 1.00 0.00 H new ATOM 0 HB2 TYR A 334 -2.429 0.512 -1.906 1.00 0.00 H new ATOM 0 HB3 TYR A 334 -2.526 1.920 -2.946 1.00 0.00 H new ATOM 0 HD1 TYR A 334 -2.170 -1.795 -2.948 1.00 0.00 H new ATOM 0 HD2 TYR A 334 -2.972 1.712 -5.294 1.00 0.00 H new ATOM 0 HE1 TYR A 334 -2.897 -3.225 -4.838 1.00 0.00 H new ATOM 0 HE2 TYR A 334 -3.703 0.281 -7.182 1.00 0.00 H new ATOM 0 HH TYR A 334 -4.392 -3.027 -6.863 1.00 0.00 H new ATOM 409 N HIS A 335 -0.291 3.417 -2.458 1.00 0.00 N ATOM 410 CA HIS A 335 0.057 4.610 -1.649 1.00 0.00 C ATOM 411 C HIS A 335 -1.238 5.252 -1.159 1.00 0.00 C ATOM 412 O HIS A 335 -2.247 5.216 -1.833 1.00 0.00 O ATOM 413 CB HIS A 335 0.792 5.628 -2.510 1.00 0.00 C ATOM 414 CG HIS A 335 2.235 5.250 -2.658 1.00 0.00 C ATOM 415 ND1 HIS A 335 2.832 5.086 -3.902 1.00 0.00 N ATOM 416 CD2 HIS A 335 3.210 4.980 -1.731 1.00 0.00 C ATOM 417 CE1 HIS A 335 4.110 4.722 -3.683 1.00 0.00 C ATOM 418 NE2 HIS A 335 4.388 4.648 -2.382 1.00 0.00 N ATOM 0 H HIS A 335 -0.644 3.618 -3.394 1.00 0.00 H new ATOM 0 HA HIS A 335 0.691 4.309 -0.815 1.00 0.00 H new ATOM 0 HB2 HIS A 335 0.323 5.687 -3.492 1.00 0.00 H new ATOM 0 HB3 HIS A 335 0.714 6.617 -2.059 1.00 0.00 H new ATOM 0 HD2 HIS A 335 3.080 5.020 -0.660 1.00 0.00 H new ATOM 0 HE1 HIS A 335 4.823 4.515 -4.467 1.00 0.00 H new ATOM 0 HE2 HIS A 335 5.280 4.399 -1.955 1.00 0.00 H new ATOM 426 N THR A 336 -1.226 5.852 -0.008 1.00 0.00 N ATOM 427 CA THR A 336 -2.469 6.498 0.487 1.00 0.00 C ATOM 428 C THR A 336 -2.956 7.517 -0.552 1.00 0.00 C ATOM 429 O THR A 336 -4.141 7.728 -0.715 1.00 0.00 O ATOM 430 CB THR A 336 -2.191 7.208 1.820 1.00 0.00 C ATOM 431 OG1 THR A 336 -3.423 7.570 2.419 1.00 0.00 O ATOM 432 CG2 THR A 336 -1.351 8.466 1.590 1.00 0.00 C ATOM 0 H THR A 336 -0.417 5.924 0.609 1.00 0.00 H new ATOM 0 HA THR A 336 -3.237 5.740 0.643 1.00 0.00 H new ATOM 0 HB THR A 336 -1.640 6.532 2.474 1.00 0.00 H new ATOM 0 HG1 THR A 336 -3.251 8.051 3.256 1.00 0.00 H new ATOM 0 HG21 THR A 336 -1.163 8.957 2.545 1.00 0.00 H new ATOM 0 HG22 THR A 336 -0.402 8.191 1.130 1.00 0.00 H new ATOM 0 HG23 THR A 336 -1.889 9.147 0.931 1.00 0.00 H new ATOM 440 N PHE A 337 -2.050 8.163 -1.240 1.00 0.00 N ATOM 441 CA PHE A 337 -2.461 9.181 -2.247 1.00 0.00 C ATOM 442 C PHE A 337 -2.790 8.540 -3.601 1.00 0.00 C ATOM 443 O PHE A 337 -3.520 9.103 -4.393 1.00 0.00 O ATOM 444 CB PHE A 337 -1.339 10.212 -2.426 1.00 0.00 C ATOM 445 CG PHE A 337 -0.003 9.519 -2.573 1.00 0.00 C ATOM 446 CD1 PHE A 337 0.442 9.101 -3.835 1.00 0.00 C ATOM 447 CD2 PHE A 337 0.797 9.300 -1.443 1.00 0.00 C ATOM 448 CE1 PHE A 337 1.686 8.466 -3.965 1.00 0.00 C ATOM 449 CE2 PHE A 337 2.039 8.666 -1.576 1.00 0.00 C ATOM 450 CZ PHE A 337 2.483 8.250 -2.835 1.00 0.00 C ATOM 0 H PHE A 337 -1.043 8.028 -1.146 1.00 0.00 H new ATOM 0 HA PHE A 337 -3.363 9.670 -1.879 1.00 0.00 H new ATOM 0 HB2 PHE A 337 -1.537 10.824 -3.306 1.00 0.00 H new ATOM 0 HB3 PHE A 337 -1.314 10.884 -1.568 1.00 0.00 H new ATOM 0 HD1 PHE A 337 -0.173 9.268 -4.707 1.00 0.00 H new ATOM 0 HD2 PHE A 337 0.456 9.620 -0.470 1.00 0.00 H new ATOM 0 HE1 PHE A 337 2.029 8.144 -4.937 1.00 0.00 H new ATOM 0 HE2 PHE A 337 2.655 8.498 -0.705 1.00 0.00 H new ATOM 0 HZ PHE A 337 3.441 7.762 -2.935 1.00 0.00 H new ATOM 460 N CYS A 338 -2.266 7.382 -3.886 1.00 0.00 N ATOM 461 CA CYS A 338 -2.567 6.745 -5.197 1.00 0.00 C ATOM 462 C CYS A 338 -3.904 6.015 -5.117 1.00 0.00 C ATOM 463 O CYS A 338 -4.361 5.421 -6.073 1.00 0.00 O ATOM 464 CB CYS A 338 -1.468 5.748 -5.527 1.00 0.00 C ATOM 465 SG CYS A 338 0.086 6.629 -5.772 1.00 0.00 S ATOM 0 H CYS A 338 -1.647 6.852 -3.273 1.00 0.00 H new ATOM 0 HA CYS A 338 -2.620 7.510 -5.972 1.00 0.00 H new ATOM 0 HB2 CYS A 338 -1.365 5.023 -4.719 1.00 0.00 H new ATOM 0 HB3 CYS A 338 -1.727 5.189 -6.426 1.00 0.00 H new ATOM 0 HG CYS A 338 0.283 7.445 -4.779 1.00 0.00 H new ATOM 470 N LEU A 339 -4.522 6.036 -3.974 1.00 0.00 N ATOM 471 CA LEU A 339 -5.814 5.325 -3.809 1.00 0.00 C ATOM 472 C LEU A 339 -6.987 6.303 -3.914 1.00 0.00 C ATOM 473 O LEU A 339 -7.418 6.679 -4.987 1.00 0.00 O ATOM 474 CB LEU A 339 -5.810 4.674 -2.430 1.00 0.00 C ATOM 475 CG LEU A 339 -5.160 3.302 -2.535 1.00 0.00 C ATOM 476 CD1 LEU A 339 -4.477 2.972 -1.216 1.00 0.00 C ATOM 477 CD2 LEU A 339 -6.229 2.257 -2.832 1.00 0.00 C ATOM 0 H LEU A 339 -4.185 6.519 -3.141 1.00 0.00 H new ATOM 0 HA LEU A 339 -5.930 4.577 -4.593 1.00 0.00 H new ATOM 0 HB2 LEU A 339 -5.264 5.296 -1.721 1.00 0.00 H new ATOM 0 HB3 LEU A 339 -6.829 4.581 -2.054 1.00 0.00 H new ATOM 0 HG LEU A 339 -4.423 3.303 -3.338 1.00 0.00 H new ATOM 0 HD11 LEU A 339 -4.009 1.990 -1.284 1.00 0.00 H new ATOM 0 HD12 LEU A 339 -3.716 3.723 -1.003 1.00 0.00 H new ATOM 0 HD13 LEU A 339 -5.216 2.967 -0.415 1.00 0.00 H new ATOM 0 HD21 LEU A 339 -5.765 1.273 -2.908 1.00 0.00 H new ATOM 0 HD22 LEU A 339 -6.965 2.250 -2.028 1.00 0.00 H new ATOM 0 HD23 LEU A 339 -6.723 2.499 -3.773 1.00 0.00 H new ATOM 489 N ILE A 340 -7.489 6.714 -2.791 1.00 0.00 N ATOM 490 CA ILE A 340 -8.624 7.671 -2.741 1.00 0.00 C ATOM 491 C ILE A 340 -8.136 8.836 -1.884 1.00 0.00 C ATOM 492 O ILE A 340 -7.058 8.733 -1.339 1.00 0.00 O ATOM 493 CB ILE A 340 -9.822 6.957 -2.090 1.00 0.00 C ATOM 494 CG1 ILE A 340 -9.894 7.311 -0.604 1.00 0.00 C ATOM 495 CG2 ILE A 340 -9.640 5.444 -2.229 1.00 0.00 C ATOM 496 CD1 ILE A 340 -10.906 6.399 0.089 1.00 0.00 C ATOM 0 H ILE A 340 -7.150 6.418 -1.876 1.00 0.00 H new ATOM 0 HA ILE A 340 -8.939 8.027 -3.722 1.00 0.00 H new ATOM 0 HB ILE A 340 -10.740 7.274 -2.585 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -8.912 7.198 -0.144 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -10.185 8.354 -0.481 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -10.486 4.932 -1.770 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -9.586 5.180 -3.285 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.719 5.141 -1.731 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -10.957 6.651 1.148 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -11.888 6.534 -0.364 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -10.595 5.360 -0.022 1.00 0.00 H new ATOM 508 N PRO A 341 -8.869 9.930 -1.744 1.00 0.00 N ATOM 509 CA PRO A 341 -8.414 11.066 -0.912 1.00 0.00 C ATOM 510 C PRO A 341 -7.417 10.572 0.152 1.00 0.00 C ATOM 511 O PRO A 341 -7.772 9.785 1.006 1.00 0.00 O ATOM 512 CB PRO A 341 -9.724 11.545 -0.298 1.00 0.00 C ATOM 513 CG PRO A 341 -10.768 11.271 -1.349 1.00 0.00 C ATOM 514 CD PRO A 341 -10.178 10.239 -2.331 1.00 0.00 C ATOM 0 HA PRO A 341 -7.886 11.852 -1.452 1.00 0.00 H new ATOM 0 HB2 PRO A 341 -9.945 11.012 0.627 1.00 0.00 H new ATOM 0 HB3 PRO A 341 -9.680 12.606 -0.052 1.00 0.00 H new ATOM 0 HG2 PRO A 341 -11.680 10.887 -0.892 1.00 0.00 H new ATOM 0 HG3 PRO A 341 -11.035 12.189 -1.872 1.00 0.00 H new ATOM 0 HD2 PRO A 341 -10.805 9.351 -2.407 1.00 0.00 H new ATOM 0 HD3 PRO A 341 -10.082 10.649 -3.337 1.00 0.00 H new ATOM 522 N PRO A 342 -6.161 10.952 0.056 1.00 0.00 N ATOM 523 CA PRO A 342 -5.112 10.446 0.975 1.00 0.00 C ATOM 524 C PRO A 342 -5.610 10.201 2.396 1.00 0.00 C ATOM 525 O PRO A 342 -6.244 11.041 3.003 1.00 0.00 O ATOM 526 CB PRO A 342 -4.060 11.547 0.953 1.00 0.00 C ATOM 527 CG PRO A 342 -4.183 12.196 -0.389 1.00 0.00 C ATOM 528 CD PRO A 342 -5.594 11.906 -0.916 1.00 0.00 C ATOM 0 HA PRO A 342 -4.742 9.472 0.654 1.00 0.00 H new ATOM 0 HB2 PRO A 342 -4.230 12.267 1.753 1.00 0.00 H new ATOM 0 HB3 PRO A 342 -3.061 11.137 1.100 1.00 0.00 H new ATOM 0 HG2 PRO A 342 -4.016 13.270 -0.312 1.00 0.00 H new ATOM 0 HG3 PRO A 342 -3.430 11.805 -1.074 1.00 0.00 H new ATOM 0 HD2 PRO A 342 -6.191 12.816 -0.974 1.00 0.00 H new ATOM 0 HD3 PRO A 342 -5.564 11.480 -1.919 1.00 0.00 H new ATOM 536 N LEU A 343 -5.298 9.051 2.934 1.00 0.00 N ATOM 537 CA LEU A 343 -5.723 8.740 4.325 1.00 0.00 C ATOM 538 C LEU A 343 -4.835 9.521 5.292 1.00 0.00 C ATOM 539 O LEU A 343 -3.771 9.983 4.930 1.00 0.00 O ATOM 540 CB LEU A 343 -5.566 7.239 4.587 1.00 0.00 C ATOM 541 CG LEU A 343 -6.650 6.457 3.836 1.00 0.00 C ATOM 542 CD1 LEU A 343 -6.640 6.835 2.354 1.00 0.00 C ATOM 543 CD2 LEU A 343 -6.366 4.961 3.973 1.00 0.00 C ATOM 0 H LEU A 343 -4.767 8.315 2.468 1.00 0.00 H new ATOM 0 HA LEU A 343 -6.767 9.020 4.466 1.00 0.00 H new ATOM 0 HB2 LEU A 343 -4.579 6.907 4.266 1.00 0.00 H new ATOM 0 HB3 LEU A 343 -5.637 7.039 5.656 1.00 0.00 H new ATOM 0 HG LEU A 343 -7.626 6.697 4.259 1.00 0.00 H new ATOM 0 HD11 LEU A 343 -7.414 6.274 1.830 1.00 0.00 H new ATOM 0 HD12 LEU A 343 -6.833 7.903 2.250 1.00 0.00 H new ATOM 0 HD13 LEU A 343 -5.666 6.598 1.925 1.00 0.00 H new ATOM 0 HD21 LEU A 343 -7.132 4.395 3.442 1.00 0.00 H new ATOM 0 HD22 LEU A 343 -5.388 4.736 3.548 1.00 0.00 H new ATOM 0 HD23 LEU A 343 -6.376 4.684 5.027 1.00 0.00 H new ATOM 555 N HIS A 344 -5.255 9.680 6.515 1.00 0.00 N ATOM 556 CA HIS A 344 -4.416 10.440 7.480 1.00 0.00 C ATOM 557 C HIS A 344 -3.078 9.730 7.656 1.00 0.00 C ATOM 558 O HIS A 344 -2.037 10.352 7.724 1.00 0.00 O ATOM 559 CB HIS A 344 -5.127 10.526 8.831 1.00 0.00 C ATOM 560 CG HIS A 344 -4.175 11.084 9.851 1.00 0.00 C ATOM 561 ND1 HIS A 344 -3.255 12.073 9.537 1.00 0.00 N ATOM 562 CD2 HIS A 344 -3.976 10.793 11.178 1.00 0.00 C ATOM 563 CE1 HIS A 344 -2.548 12.339 10.649 1.00 0.00 C ATOM 564 NE2 HIS A 344 -2.949 11.587 11.676 1.00 0.00 N ATOM 0 H HIS A 344 -6.135 9.320 6.885 1.00 0.00 H new ATOM 0 HA HIS A 344 -4.250 11.447 7.097 1.00 0.00 H new ATOM 0 HB2 HIS A 344 -6.009 11.161 8.752 1.00 0.00 H new ATOM 0 HB3 HIS A 344 -5.472 9.539 9.138 1.00 0.00 H new ATOM 0 HD2 HIS A 344 -4.531 10.061 11.746 1.00 0.00 H new ATOM 0 HE1 HIS A 344 -1.755 13.070 10.704 1.00 0.00 H new ATOM 0 HE2 HIS A 344 -2.580 11.593 12.627 1.00 0.00 H new ATOM 573 N ASP A 345 -3.094 8.432 7.721 1.00 0.00 N ATOM 574 CA ASP A 345 -1.819 7.683 7.883 1.00 0.00 C ATOM 575 C ASP A 345 -2.030 6.226 7.475 1.00 0.00 C ATOM 576 O ASP A 345 -3.129 5.812 7.167 1.00 0.00 O ATOM 577 CB ASP A 345 -1.362 7.742 9.340 1.00 0.00 C ATOM 578 CG ASP A 345 0.119 7.368 9.425 1.00 0.00 C ATOM 579 OD1 ASP A 345 0.726 7.190 8.382 1.00 0.00 O ATOM 580 OD2 ASP A 345 0.621 7.266 10.533 1.00 0.00 O ATOM 0 H ASP A 345 -3.934 7.856 7.669 1.00 0.00 H new ATOM 0 HA ASP A 345 -1.055 8.134 7.250 1.00 0.00 H new ATOM 0 HB2 ASP A 345 -1.519 8.743 9.741 1.00 0.00 H new ATOM 0 HB3 ASP A 345 -1.956 7.059 9.947 1.00 0.00 H new ATOM 585 N VAL A 346 -0.984 5.448 7.467 1.00 0.00 N ATOM 586 CA VAL A 346 -1.119 4.016 7.077 1.00 0.00 C ATOM 587 C VAL A 346 -1.800 3.232 8.215 1.00 0.00 C ATOM 588 O VAL A 346 -1.250 3.111 9.291 1.00 0.00 O ATOM 589 CB VAL A 346 0.274 3.433 6.832 1.00 0.00 C ATOM 590 CG1 VAL A 346 0.720 3.757 5.405 1.00 0.00 C ATOM 591 CG2 VAL A 346 1.265 4.043 7.826 1.00 0.00 C ATOM 0 H VAL A 346 -0.039 5.742 7.714 1.00 0.00 H new ATOM 0 HA VAL A 346 -1.721 3.940 6.172 1.00 0.00 H new ATOM 0 HB VAL A 346 0.243 2.352 6.966 1.00 0.00 H new ATOM 0 HG11 VAL A 346 1.713 3.341 5.231 1.00 0.00 H new ATOM 0 HG12 VAL A 346 0.015 3.323 4.696 1.00 0.00 H new ATOM 0 HG13 VAL A 346 0.750 4.838 5.270 1.00 0.00 H new ATOM 0 HG21 VAL A 346 2.258 3.628 7.652 1.00 0.00 H new ATOM 0 HG22 VAL A 346 1.295 5.124 7.692 1.00 0.00 H new ATOM 0 HG23 VAL A 346 0.949 3.812 8.843 1.00 0.00 H new ATOM 601 N PRO A 347 -2.982 2.694 7.991 1.00 0.00 N ATOM 602 CA PRO A 347 -3.717 1.908 9.031 1.00 0.00 C ATOM 603 C PRO A 347 -2.821 0.888 9.747 1.00 0.00 C ATOM 604 O PRO A 347 -1.790 0.487 9.245 1.00 0.00 O ATOM 605 CB PRO A 347 -4.813 1.201 8.241 1.00 0.00 C ATOM 606 CG PRO A 347 -5.081 2.092 7.074 1.00 0.00 C ATOM 607 CD PRO A 347 -3.758 2.774 6.737 1.00 0.00 C ATOM 0 HA PRO A 347 -4.096 2.550 9.826 1.00 0.00 H new ATOM 0 HB2 PRO A 347 -4.491 0.212 7.917 1.00 0.00 H new ATOM 0 HB3 PRO A 347 -5.709 1.062 8.846 1.00 0.00 H new ATOM 0 HG2 PRO A 347 -5.449 1.518 6.224 1.00 0.00 H new ATOM 0 HG3 PRO A 347 -5.847 2.829 7.316 1.00 0.00 H new ATOM 0 HD2 PRO A 347 -3.246 2.268 5.918 1.00 0.00 H new ATOM 0 HD3 PRO A 347 -3.910 3.808 6.428 1.00 0.00 H new ATOM 615 N LYS A 348 -3.205 0.484 10.931 1.00 0.00 N ATOM 616 CA LYS A 348 -2.381 -0.481 11.714 1.00 0.00 C ATOM 617 C LYS A 348 -2.606 -1.923 11.240 1.00 0.00 C ATOM 618 O LYS A 348 -2.399 -2.860 11.987 1.00 0.00 O ATOM 619 CB LYS A 348 -2.766 -0.372 13.188 1.00 0.00 C ATOM 620 CG LYS A 348 -2.429 1.030 13.702 1.00 0.00 C ATOM 621 CD LYS A 348 -2.708 1.104 15.204 1.00 0.00 C ATOM 622 CE LYS A 348 -2.487 2.536 15.696 1.00 0.00 C ATOM 623 NZ LYS A 348 -1.055 2.718 16.069 1.00 0.00 N ATOM 0 H LYS A 348 -4.063 0.786 11.392 1.00 0.00 H new ATOM 0 HA LYS A 348 -1.329 -0.236 11.569 1.00 0.00 H new ATOM 0 HB2 LYS A 348 -3.831 -0.570 13.312 1.00 0.00 H new ATOM 0 HB3 LYS A 348 -2.232 -1.123 13.771 1.00 0.00 H new ATOM 0 HG2 LYS A 348 -1.382 1.259 13.504 1.00 0.00 H new ATOM 0 HG3 LYS A 348 -3.024 1.775 13.174 1.00 0.00 H new ATOM 0 HD2 LYS A 348 -3.732 0.792 15.410 1.00 0.00 H new ATOM 0 HD3 LYS A 348 -2.052 0.419 15.740 1.00 0.00 H new ATOM 0 HE2 LYS A 348 -2.764 3.246 14.917 1.00 0.00 H new ATOM 0 HE3 LYS A 348 -3.126 2.740 16.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 348 -0.904 3.691 16.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 348 -0.806 2.049 16.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 348 -0.455 2.541 15.238 1.00 0.00 H new ATOM 637 N GLY A 349 -3.012 -2.119 10.015 1.00 0.00 N ATOM 638 CA GLY A 349 -3.228 -3.512 9.516 1.00 0.00 C ATOM 639 C GLY A 349 -4.725 -3.828 9.430 1.00 0.00 C ATOM 640 O GLY A 349 -5.115 -4.864 8.933 1.00 0.00 O ATOM 0 H GLY A 349 -3.203 -1.380 9.339 1.00 0.00 H new ATOM 0 HA2 GLY A 349 -2.769 -3.627 8.534 1.00 0.00 H new ATOM 0 HA3 GLY A 349 -2.738 -4.223 10.182 1.00 0.00 H new ATOM 644 N ASP A 350 -5.568 -2.955 9.912 1.00 0.00 N ATOM 645 CA ASP A 350 -7.034 -3.229 9.860 1.00 0.00 C ATOM 646 C ASP A 350 -7.683 -2.459 8.703 1.00 0.00 C ATOM 647 O ASP A 350 -8.676 -1.783 8.881 1.00 0.00 O ATOM 648 CB ASP A 350 -7.678 -2.794 11.179 1.00 0.00 C ATOM 649 CG ASP A 350 -7.168 -3.685 12.313 1.00 0.00 C ATOM 650 OD1 ASP A 350 -6.568 -4.704 12.015 1.00 0.00 O ATOM 651 OD2 ASP A 350 -7.389 -3.333 13.461 1.00 0.00 O ATOM 0 H ASP A 350 -5.306 -2.066 10.339 1.00 0.00 H new ATOM 0 HA ASP A 350 -7.187 -4.297 9.704 1.00 0.00 H new ATOM 0 HB2 ASP A 350 -7.439 -1.751 11.386 1.00 0.00 H new ATOM 0 HB3 ASP A 350 -8.763 -2.864 11.107 1.00 0.00 H new ATOM 656 N TRP A 351 -7.133 -2.550 7.522 1.00 0.00 N ATOM 657 CA TRP A 351 -7.734 -1.812 6.371 1.00 0.00 C ATOM 658 C TRP A 351 -7.656 -2.656 5.100 1.00 0.00 C ATOM 659 O TRP A 351 -6.806 -3.512 4.953 1.00 0.00 O ATOM 660 CB TRP A 351 -6.971 -0.510 6.161 1.00 0.00 C ATOM 661 CG TRP A 351 -7.038 -0.085 4.727 1.00 0.00 C ATOM 662 CD1 TRP A 351 -7.968 0.742 4.196 1.00 0.00 C ATOM 663 CD2 TRP A 351 -6.139 -0.437 3.639 1.00 0.00 C ATOM 664 NE1 TRP A 351 -7.692 0.920 2.849 1.00 0.00 N ATOM 665 CE2 TRP A 351 -6.570 0.212 2.460 1.00 0.00 C ATOM 666 CE3 TRP A 351 -5.001 -1.252 3.566 1.00 0.00 C ATOM 667 CZ2 TRP A 351 -5.886 0.057 1.251 1.00 0.00 C ATOM 668 CZ3 TRP A 351 -4.313 -1.409 2.355 1.00 0.00 C ATOM 669 CH2 TRP A 351 -4.753 -0.755 1.201 1.00 0.00 C ATOM 0 H TRP A 351 -6.301 -3.098 7.304 1.00 0.00 H new ATOM 0 HA TRP A 351 -8.781 -1.601 6.589 1.00 0.00 H new ATOM 0 HB2 TRP A 351 -7.390 0.270 6.797 1.00 0.00 H new ATOM 0 HB3 TRP A 351 -5.931 -0.640 6.459 1.00 0.00 H new ATOM 0 HD1 TRP A 351 -8.791 1.190 4.733 1.00 0.00 H new ATOM 0 HE1 TRP A 351 -8.248 1.502 2.222 1.00 0.00 H new ATOM 0 HE3 TRP A 351 -4.651 -1.763 4.451 1.00 0.00 H new ATOM 0 HZ2 TRP A 351 -6.232 0.562 0.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 351 -3.437 -2.039 2.313 1.00 0.00 H new ATOM 0 HH2 TRP A 351 -4.217 -0.878 0.272 1.00 0.00 H new ATOM 680 N ARG A 352 -8.541 -2.406 4.180 1.00 0.00 N ATOM 681 CA ARG A 352 -8.546 -3.163 2.904 1.00 0.00 C ATOM 682 C ARG A 352 -8.626 -2.165 1.747 1.00 0.00 C ATOM 683 O ARG A 352 -9.019 -1.029 1.923 1.00 0.00 O ATOM 684 CB ARG A 352 -9.758 -4.090 2.868 1.00 0.00 C ATOM 685 CG ARG A 352 -9.697 -5.059 4.049 1.00 0.00 C ATOM 686 CD ARG A 352 -10.929 -5.963 4.023 1.00 0.00 C ATOM 687 NE ARG A 352 -10.743 -7.041 3.009 1.00 0.00 N ATOM 688 CZ ARG A 352 -10.200 -8.178 3.352 1.00 0.00 C ATOM 689 NH1 ARG A 352 -9.779 -8.364 4.575 1.00 0.00 N ATOM 690 NH2 ARG A 352 -10.069 -9.130 2.470 1.00 0.00 N ATOM 0 H ARG A 352 -9.271 -1.699 4.261 1.00 0.00 H new ATOM 0 HA ARG A 352 -7.639 -3.761 2.818 1.00 0.00 H new ATOM 0 HB2 ARG A 352 -10.677 -3.506 2.911 1.00 0.00 H new ATOM 0 HB3 ARG A 352 -9.777 -4.645 1.930 1.00 0.00 H new ATOM 0 HG2 ARG A 352 -8.789 -5.660 3.995 1.00 0.00 H new ATOM 0 HG3 ARG A 352 -9.657 -4.505 4.987 1.00 0.00 H new ATOM 0 HD2 ARG A 352 -11.091 -6.401 5.008 1.00 0.00 H new ATOM 0 HD3 ARG A 352 -11.817 -5.377 3.785 1.00 0.00 H new ATOM 0 HE ARG A 352 -11.041 -6.890 2.045 1.00 0.00 H new ATOM 0 HH11 ARG A 352 -9.874 -7.620 5.266 1.00 0.00 H new ATOM 0 HH12 ARG A 352 -9.355 -9.254 4.839 1.00 0.00 H new ATOM 0 HH21 ARG A 352 -10.391 -8.986 1.513 1.00 0.00 H new ATOM 0 HH22 ARG A 352 -9.645 -10.018 2.738 1.00 0.00 H new ATOM 704 N CYS A 353 -8.257 -2.573 0.569 1.00 0.00 N ATOM 705 CA CYS A 353 -8.311 -1.646 -0.595 1.00 0.00 C ATOM 706 C CYS A 353 -9.738 -1.647 -1.170 1.00 0.00 C ATOM 707 O CYS A 353 -10.558 -2.439 -0.763 1.00 0.00 O ATOM 708 CB CYS A 353 -7.330 -2.150 -1.644 1.00 0.00 C ATOM 709 SG CYS A 353 -8.068 -3.564 -2.486 1.00 0.00 S ATOM 0 H CYS A 353 -7.919 -3.512 0.359 1.00 0.00 H new ATOM 0 HA CYS A 353 -8.049 -0.631 -0.296 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -7.102 -1.360 -2.360 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -6.389 -2.437 -1.175 1.00 0.00 H new ATOM 0 HG CYS A 353 -8.178 -3.304 -3.755 1.00 0.00 H new ATOM 714 N PRO A 354 -10.053 -0.774 -2.102 1.00 0.00 N ATOM 715 CA PRO A 354 -11.422 -0.729 -2.699 1.00 0.00 C ATOM 716 C PRO A 354 -11.770 -2.034 -3.419 1.00 0.00 C ATOM 717 O PRO A 354 -12.908 -2.461 -3.436 1.00 0.00 O ATOM 718 CB PRO A 354 -11.366 0.442 -3.691 1.00 0.00 C ATOM 719 CG PRO A 354 -10.171 1.242 -3.296 1.00 0.00 C ATOM 720 CD PRO A 354 -9.179 0.250 -2.699 1.00 0.00 C ATOM 0 HA PRO A 354 -12.192 -0.601 -1.938 1.00 0.00 H new ATOM 0 HB2 PRO A 354 -11.277 0.084 -4.717 1.00 0.00 H new ATOM 0 HB3 PRO A 354 -12.274 1.042 -3.641 1.00 0.00 H new ATOM 0 HG2 PRO A 354 -9.741 1.753 -4.158 1.00 0.00 H new ATOM 0 HG3 PRO A 354 -10.438 2.011 -2.571 1.00 0.00 H new ATOM 0 HD2 PRO A 354 -8.524 -0.173 -3.460 1.00 0.00 H new ATOM 0 HD3 PRO A 354 -8.539 0.719 -1.952 1.00 0.00 H new ATOM 823 N ALA B 363 -3.771 -1.912 7.420 1.00 0.00 N ATOM 824 CA ALA B 363 -2.765 -1.836 6.325 1.00 0.00 C ATOM 825 C ALA B 363 -1.370 -2.018 6.904 1.00 0.00 C ATOM 826 O ALA B 363 -1.113 -1.699 8.049 1.00 0.00 O ATOM 827 CB ALA B 363 -2.848 -0.470 5.639 1.00 0.00 C ATOM 0 HA ALA B 363 -2.969 -2.622 5.598 1.00 0.00 H new ATOM 0 HB1 ALA B 363 -2.110 -0.419 4.839 1.00 0.00 H new ATOM 0 HB2 ALA B 363 -3.846 -0.332 5.222 1.00 0.00 H new ATOM 0 HB3 ALA B 363 -2.648 0.316 6.367 1.00 0.00 H new ATOM 835 N ARG B 364 -0.465 -2.527 6.116 1.00 0.00 N ATOM 836 CA ARG B 364 0.924 -2.730 6.608 1.00 0.00 C ATOM 837 C ARG B 364 1.866 -1.827 5.810 1.00 0.00 C ATOM 838 O ARG B 364 1.764 -1.714 4.605 1.00 0.00 O ATOM 839 CB ARG B 364 1.295 -4.203 6.428 1.00 0.00 C ATOM 840 CG ARG B 364 0.464 -5.041 7.402 1.00 0.00 C ATOM 841 CD ARG B 364 0.413 -6.490 6.921 1.00 0.00 C ATOM 842 NE ARG B 364 1.766 -7.103 7.024 1.00 0.00 N ATOM 843 CZ ARG B 364 2.087 -8.107 6.256 1.00 0.00 C ATOM 844 NH1 ARG B 364 1.221 -8.576 5.398 1.00 0.00 N ATOM 845 NH2 ARG B 364 3.274 -8.643 6.344 1.00 0.00 N ATOM 0 H ARG B 364 -0.629 -2.812 5.150 1.00 0.00 H new ATOM 0 HA ARG B 364 1.006 -2.473 7.664 1.00 0.00 H new ATOM 0 HB2 ARG B 364 1.105 -4.518 5.402 1.00 0.00 H new ATOM 0 HB3 ARG B 364 2.359 -4.350 6.615 1.00 0.00 H new ATOM 0 HG2 ARG B 364 0.899 -4.994 8.400 1.00 0.00 H new ATOM 0 HG3 ARG B 364 -0.545 -4.636 7.475 1.00 0.00 H new ATOM 0 HD2 ARG B 364 -0.300 -7.057 7.520 1.00 0.00 H new ATOM 0 HD3 ARG B 364 0.064 -6.528 5.889 1.00 0.00 H new ATOM 0 HE ARG B 364 2.442 -6.738 7.695 1.00 0.00 H new ATOM 0 HH11 ARG B 364 0.294 -8.157 5.329 1.00 0.00 H new ATOM 0 HH12 ARG B 364 1.472 -9.361 4.797 1.00 0.00 H new ATOM 0 HH21 ARG B 364 3.951 -8.277 7.014 1.00 0.00 H new ATOM 0 HH22 ARG B 364 3.525 -9.428 5.743 1.00 0.00 H new ATOM 859 N THR B 365 2.765 -1.161 6.481 1.00 0.00 N ATOM 860 CA THR B 365 3.698 -0.237 5.775 1.00 0.00 C ATOM 861 C THR B 365 4.776 -1.022 5.031 1.00 0.00 C ATOM 862 O THR B 365 5.293 -2.008 5.521 1.00 0.00 O ATOM 863 CB THR B 365 4.361 0.692 6.799 1.00 0.00 C ATOM 864 OG1 THR B 365 3.598 1.884 6.919 1.00 0.00 O ATOM 865 CG2 THR B 365 5.782 1.036 6.348 1.00 0.00 C ATOM 0 H THR B 365 2.894 -1.217 7.491 1.00 0.00 H new ATOM 0 HA THR B 365 3.131 0.348 5.051 1.00 0.00 H new ATOM 0 HB THR B 365 4.406 0.188 7.765 1.00 0.00 H new ATOM 0 HG1 THR B 365 4.098 2.540 7.448 1.00 0.00 H new ATOM 0 HG21 THR B 365 6.246 1.696 7.080 1.00 0.00 H new ATOM 0 HG22 THR B 365 6.368 0.121 6.261 1.00 0.00 H new ATOM 0 HG23 THR B 365 5.746 1.536 5.380 1.00 0.00 H new ATOM 873 N LYS B 366 5.128 -0.574 3.856 1.00 0.00 N ATOM 874 CA LYS B 366 6.186 -1.267 3.075 1.00 0.00 C ATOM 875 C LYS B 366 7.199 -0.225 2.589 1.00 0.00 C ATOM 876 O LYS B 366 6.850 0.916 2.307 1.00 0.00 O ATOM 877 CB LYS B 366 5.562 -1.993 1.879 1.00 0.00 C ATOM 878 CG LYS B 366 6.129 -3.409 1.787 1.00 0.00 C ATOM 879 CD LYS B 366 5.402 -4.305 2.795 1.00 0.00 C ATOM 880 CE LYS B 366 6.132 -5.642 2.912 1.00 0.00 C ATOM 881 NZ LYS B 366 7.257 -5.507 3.880 1.00 0.00 N ATOM 0 H LYS B 366 4.725 0.246 3.404 1.00 0.00 H new ATOM 0 HA LYS B 366 6.688 -2.004 3.702 1.00 0.00 H new ATOM 0 HB2 LYS B 366 4.478 -2.031 1.989 1.00 0.00 H new ATOM 0 HB3 LYS B 366 5.771 -1.446 0.959 1.00 0.00 H new ATOM 0 HG2 LYS B 366 6.003 -3.800 0.777 1.00 0.00 H new ATOM 0 HG3 LYS B 366 7.199 -3.400 1.995 1.00 0.00 H new ATOM 0 HD2 LYS B 366 5.360 -3.816 3.768 1.00 0.00 H new ATOM 0 HD3 LYS B 366 4.373 -4.468 2.476 1.00 0.00 H new ATOM 0 HE2 LYS B 366 5.442 -6.418 3.245 1.00 0.00 H new ATOM 0 HE3 LYS B 366 6.511 -5.949 1.937 1.00 0.00 H new ATOM 0 HZ1 LYS B 366 7.756 -6.416 3.962 1.00 0.00 H new ATOM 0 HZ2 LYS B 366 7.918 -4.778 3.544 1.00 0.00 H new ATOM 0 HZ3 LYS B 366 6.883 -5.233 4.811 1.00 0.00 H new ATOM 895 N GLN B 367 8.448 -0.605 2.516 1.00 0.00 N ATOM 896 CA GLN B 367 9.509 0.348 2.080 1.00 0.00 C ATOM 897 C GLN B 367 10.180 -0.165 0.806 1.00 0.00 C ATOM 898 O GLN B 367 10.198 -1.351 0.542 1.00 0.00 O ATOM 899 CB GLN B 367 10.565 0.440 3.183 1.00 0.00 C ATOM 900 CG GLN B 367 9.877 0.712 4.518 1.00 0.00 C ATOM 901 CD GLN B 367 10.931 0.951 5.601 1.00 0.00 C ATOM 902 OE1 GLN B 367 12.085 0.613 5.425 1.00 0.00 O ATOM 903 NE2 GLN B 367 10.581 1.521 6.721 1.00 0.00 N ATOM 0 H GLN B 367 8.780 -1.543 2.742 1.00 0.00 H new ATOM 0 HA GLN B 367 9.063 1.324 1.888 1.00 0.00 H new ATOM 0 HB2 GLN B 367 11.134 -0.488 3.236 1.00 0.00 H new ATOM 0 HB3 GLN B 367 11.275 1.236 2.958 1.00 0.00 H new ATOM 0 HG2 GLN B 367 9.226 1.582 4.432 1.00 0.00 H new ATOM 0 HG3 GLN B 367 9.245 -0.133 4.792 1.00 0.00 H new ATOM 0 HE21 GLN B 367 9.612 1.804 6.868 1.00 0.00 H new ATOM 0 HE22 GLN B 367 11.276 1.683 7.450 1.00 0.00 H new