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= -2.97! USER MOD Set 1.2: A 330 CYS SG : rot 180:sc= -0.741! USER MOD Set 1.3: A 353 CYS SG : rot -81:sc= -5.6! USER MOD Set 2.1: A 312 CYS SG : rot -142:sc= 0.972 USER MOD Set 2.2: A 315 CYS SG : rot 125:sc= 0.216 USER MOD Set 2.3: A 335 HIS : no HD1:sc= -3.48! C(o=-4.6!,f=-7.3!) USER MOD Set 2.4: A 338 CYS SG : rot 51:sc= -2.35! USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 319 ASN : amide:sc= -0.987 X(o=-0.99,f=-1.1) USER MOD Single : A 333 SER OG : rot 180:sc= -0.31 USER MOD Single : A 334 TYR OH : rot 41:sc= 0.121 USER MOD Single : A 336 THR OG1 : rot 180:sc= -0.96! USER MOD Single : A 344 HIS : no HD1:sc= -0.827 K(o=-0.83,f=-2.9) USER MOD Single : A 348 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 365 THR OG1 : rot 180:sc= 0 USER MOD Single : B 366 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 367 GLN : amide:sc= -0.164 K(o=-0.16,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 311 5.521 -3.162 -4.467 1.00 0.00 N ATOM 82 CA VAL A 311 5.556 -1.677 -4.475 1.00 0.00 C ATOM 83 C VAL A 311 4.193 -1.158 -4.944 1.00 0.00 C ATOM 84 O VAL A 311 3.400 -1.896 -5.492 1.00 0.00 O ATOM 85 CB VAL A 311 6.655 -1.206 -5.427 1.00 0.00 C ATOM 86 CG1 VAL A 311 8.023 -1.484 -4.801 1.00 0.00 C ATOM 87 CG2 VAL A 311 6.544 -1.977 -6.745 1.00 0.00 C ATOM 0 HA VAL A 311 5.766 -1.295 -3.476 1.00 0.00 H new ATOM 0 HB VAL A 311 6.545 -0.137 -5.611 1.00 0.00 H new ATOM 0 HG11 VAL A 311 8.808 -1.149 -5.479 1.00 0.00 H new ATOM 0 HG12 VAL A 311 8.106 -0.948 -3.856 1.00 0.00 H new ATOM 0 HG13 VAL A 311 8.131 -2.554 -4.622 1.00 0.00 H new ATOM 0 HG21 VAL A 311 7.326 -1.645 -7.428 1.00 0.00 H new ATOM 0 HG22 VAL A 311 6.659 -3.044 -6.553 1.00 0.00 H new ATOM 0 HG23 VAL A 311 5.568 -1.792 -7.194 1.00 0.00 H new ATOM 97 N CYS A 312 3.907 0.097 -4.736 1.00 0.00 N ATOM 98 CA CYS A 312 2.593 0.628 -5.164 1.00 0.00 C ATOM 99 C CYS A 312 2.352 0.195 -6.603 1.00 0.00 C ATOM 100 O CYS A 312 3.034 0.609 -7.519 1.00 0.00 O ATOM 101 CB CYS A 312 2.617 2.154 -5.066 1.00 0.00 C ATOM 102 SG CYS A 312 1.241 2.872 -6.004 1.00 0.00 S ATOM 0 H CYS A 312 4.527 0.772 -4.289 1.00 0.00 H new ATOM 0 HA CYS A 312 1.794 0.247 -4.528 1.00 0.00 H new ATOM 0 HB2 CYS A 312 2.551 2.458 -4.021 1.00 0.00 H new ATOM 0 HB3 CYS A 312 3.564 2.534 -5.449 1.00 0.00 H new ATOM 0 HG CYS A 312 1.635 3.968 -6.582 1.00 0.00 H new ATOM 107 N LEU A 313 1.393 -0.660 -6.796 1.00 0.00 N ATOM 108 CA LEU A 313 1.098 -1.159 -8.159 1.00 0.00 C ATOM 109 C LEU A 313 0.851 0.016 -9.106 1.00 0.00 C ATOM 110 O LEU A 313 1.263 -0.005 -10.250 1.00 0.00 O ATOM 111 CB LEU A 313 -0.134 -2.061 -8.084 1.00 0.00 C ATOM 112 CG LEU A 313 0.311 -3.522 -7.982 1.00 0.00 C ATOM 113 CD1 LEU A 313 -0.796 -4.351 -7.326 1.00 0.00 C ATOM 114 CD2 LEU A 313 0.594 -4.067 -9.382 1.00 0.00 C ATOM 0 H LEU A 313 0.796 -1.037 -6.060 1.00 0.00 H new ATOM 0 HA LEU A 313 1.945 -1.727 -8.545 1.00 0.00 H new ATOM 0 HB2 LEU A 313 -0.742 -1.793 -7.220 1.00 0.00 H new ATOM 0 HB3 LEU A 313 -0.756 -1.920 -8.968 1.00 0.00 H new ATOM 0 HG LEU A 313 1.216 -3.584 -7.377 1.00 0.00 H new ATOM 0 HD11 LEU A 313 -0.478 -5.391 -7.254 1.00 0.00 H new ATOM 0 HD12 LEU A 313 -0.998 -3.963 -6.327 1.00 0.00 H new ATOM 0 HD13 LEU A 313 -1.702 -4.290 -7.929 1.00 0.00 H new ATOM 0 HD21 LEU A 313 0.911 -5.107 -9.310 1.00 0.00 H new ATOM 0 HD22 LEU A 313 -0.311 -4.004 -9.987 1.00 0.00 H new ATOM 0 HD23 LEU A 313 1.384 -3.478 -9.849 1.00 0.00 H new ATOM 126 N LEU A 314 0.196 1.045 -8.648 1.00 0.00 N ATOM 127 CA LEU A 314 -0.056 2.211 -9.534 1.00 0.00 C ATOM 128 C LEU A 314 1.276 2.900 -9.869 1.00 0.00 C ATOM 129 O LEU A 314 1.537 3.236 -11.008 1.00 0.00 O ATOM 130 CB LEU A 314 -1.012 3.176 -8.827 1.00 0.00 C ATOM 131 CG LEU A 314 -2.280 2.419 -8.411 1.00 0.00 C ATOM 132 CD1 LEU A 314 -3.306 3.390 -7.827 1.00 0.00 C ATOM 133 CD2 LEU A 314 -2.880 1.733 -9.632 1.00 0.00 C ATOM 0 H LEU A 314 -0.174 1.128 -7.701 1.00 0.00 H new ATOM 0 HA LEU A 314 -0.514 1.884 -10.468 1.00 0.00 H new ATOM 0 HB2 LEU A 314 -0.529 3.608 -7.951 1.00 0.00 H new ATOM 0 HB3 LEU A 314 -1.269 4.002 -9.490 1.00 0.00 H new ATOM 0 HG LEU A 314 -2.019 1.677 -7.656 1.00 0.00 H new ATOM 0 HD11 LEU A 314 -4.202 2.841 -7.535 1.00 0.00 H new ATOM 0 HD12 LEU A 314 -2.883 3.884 -6.953 1.00 0.00 H new ATOM 0 HD13 LEU A 314 -3.567 4.138 -8.576 1.00 0.00 H new ATOM 0 HD21 LEU A 314 -3.781 1.194 -9.340 1.00 0.00 H new ATOM 0 HD22 LEU A 314 -3.132 2.482 -10.383 1.00 0.00 H new ATOM 0 HD23 LEU A 314 -2.156 1.032 -10.048 1.00 0.00 H new ATOM 145 N CYS A 315 2.134 3.095 -8.899 1.00 0.00 N ATOM 146 CA CYS A 315 3.454 3.738 -9.190 1.00 0.00 C ATOM 147 C CYS A 315 4.484 2.652 -9.477 1.00 0.00 C ATOM 148 O CYS A 315 4.946 2.488 -10.590 1.00 0.00 O ATOM 149 CB CYS A 315 3.958 4.541 -7.988 1.00 0.00 C ATOM 150 SG CYS A 315 2.794 5.850 -7.573 1.00 0.00 S ATOM 0 H CYS A 315 1.980 2.839 -7.924 1.00 0.00 H new ATOM 0 HA CYS A 315 3.321 4.404 -10.043 1.00 0.00 H new ATOM 0 HB2 CYS A 315 4.092 3.880 -7.132 1.00 0.00 H new ATOM 0 HB3 CYS A 315 4.934 4.972 -8.214 1.00 0.00 H new ATOM 0 HG CYS A 315 2.438 5.736 -6.328 1.00 0.00 H new ATOM 155 N GLY A 316 4.859 1.925 -8.463 1.00 0.00 N ATOM 156 CA GLY A 316 5.876 0.860 -8.631 1.00 0.00 C ATOM 157 C GLY A 316 7.148 1.285 -7.900 1.00 0.00 C ATOM 158 O GLY A 316 8.122 0.559 -7.847 1.00 0.00 O ATOM 0 H GLY A 316 4.498 2.027 -7.515 1.00 0.00 H new ATOM 0 HA2 GLY A 316 5.506 -0.084 -8.230 1.00 0.00 H new ATOM 0 HA3 GLY A 316 6.083 0.698 -9.689 1.00 0.00 H new ATOM 162 N SER A 317 7.139 2.455 -7.317 1.00 0.00 N ATOM 163 CA SER A 317 8.336 2.926 -6.568 1.00 0.00 C ATOM 164 C SER A 317 8.249 2.407 -5.133 1.00 0.00 C ATOM 165 O SER A 317 9.246 2.125 -4.503 1.00 0.00 O ATOM 166 CB SER A 317 8.367 4.455 -6.560 1.00 0.00 C ATOM 167 OG SER A 317 8.353 4.931 -7.900 1.00 0.00 O ATOM 0 H SER A 317 6.352 3.104 -7.329 1.00 0.00 H new ATOM 0 HA SER A 317 9.244 2.555 -7.044 1.00 0.00 H new ATOM 0 HB2 SER A 317 7.508 4.845 -6.014 1.00 0.00 H new ATOM 0 HB3 SER A 317 9.260 4.810 -6.045 1.00 0.00 H new ATOM 0 HG SER A 317 8.371 5.911 -7.899 1.00 0.00 H new ATOM 173 N GLY A 318 7.051 2.272 -4.630 1.00 0.00 N ATOM 174 CA GLY A 318 6.845 1.760 -3.242 1.00 0.00 C ATOM 175 C GLY A 318 7.970 2.218 -2.314 1.00 0.00 C ATOM 176 O GLY A 318 8.285 1.560 -1.342 1.00 0.00 O ATOM 0 H GLY A 318 6.192 2.499 -5.130 1.00 0.00 H new ATOM 0 HA2 GLY A 318 5.887 2.113 -2.859 1.00 0.00 H new ATOM 0 HA3 GLY A 318 6.801 0.671 -3.256 1.00 0.00 H new ATOM 180 N ASN A 319 8.584 3.334 -2.589 1.00 0.00 N ATOM 181 CA ASN A 319 9.675 3.801 -1.704 1.00 0.00 C ATOM 182 C ASN A 319 9.094 4.635 -0.566 1.00 0.00 C ATOM 183 O ASN A 319 9.689 4.756 0.486 1.00 0.00 O ATOM 184 CB ASN A 319 10.646 4.653 -2.518 1.00 0.00 C ATOM 185 CG ASN A 319 10.088 6.071 -2.655 1.00 0.00 C ATOM 186 OD1 ASN A 319 10.317 6.911 -1.807 1.00 0.00 O ATOM 187 ND2 ASN A 319 9.361 6.375 -3.695 1.00 0.00 N ATOM 0 H ASN A 319 8.376 3.937 -3.385 1.00 0.00 H new ATOM 0 HA ASN A 319 10.199 2.942 -1.285 1.00 0.00 H new ATOM 0 HB2 ASN A 319 11.620 4.680 -2.030 1.00 0.00 H new ATOM 0 HB3 ASN A 319 10.795 4.212 -3.504 1.00 0.00 H new ATOM 0 HD21 ASN A 319 8.985 7.318 -3.796 1.00 0.00 H new ATOM 0 HD22 ASN A 319 9.169 5.670 -4.407 1.00 0.00 H new ATOM 194 N ASP A 320 7.933 5.199 -0.763 1.00 0.00 N ATOM 195 CA ASP A 320 7.305 6.023 0.311 1.00 0.00 C ATOM 196 C ASP A 320 6.813 5.102 1.428 1.00 0.00 C ATOM 197 O ASP A 320 5.660 4.721 1.476 1.00 0.00 O ATOM 198 CB ASP A 320 6.125 6.798 -0.272 1.00 0.00 C ATOM 199 CG ASP A 320 6.639 7.816 -1.294 1.00 0.00 C ATOM 200 OD1 ASP A 320 7.836 8.048 -1.321 1.00 0.00 O ATOM 201 OD2 ASP A 320 5.825 8.344 -2.035 1.00 0.00 O ATOM 0 H ASP A 320 7.391 5.125 -1.624 1.00 0.00 H new ATOM 0 HA ASP A 320 8.035 6.725 0.713 1.00 0.00 H new ATOM 0 HB2 ASP A 320 5.424 6.112 -0.747 1.00 0.00 H new ATOM 0 HB3 ASP A 320 5.582 7.308 0.524 1.00 0.00 H new ATOM 206 N GLU A 321 7.690 4.729 2.316 1.00 0.00 N ATOM 207 CA GLU A 321 7.305 3.814 3.427 1.00 0.00 C ATOM 208 C GLU A 321 6.114 4.345 4.222 1.00 0.00 C ATOM 209 O GLU A 321 5.236 3.599 4.608 1.00 0.00 O ATOM 210 CB GLU A 321 8.487 3.645 4.372 1.00 0.00 C ATOM 211 CG GLU A 321 8.104 2.628 5.445 1.00 0.00 C ATOM 212 CD GLU A 321 9.308 2.348 6.345 1.00 0.00 C ATOM 213 OE1 GLU A 321 10.333 2.981 6.144 1.00 0.00 O ATOM 214 OE2 GLU A 321 9.186 1.507 7.221 1.00 0.00 O ATOM 0 H GLU A 321 8.667 5.022 2.320 1.00 0.00 H new ATOM 0 HA GLU A 321 7.019 2.860 2.984 1.00 0.00 H new ATOM 0 HB2 GLU A 321 9.366 3.305 3.824 1.00 0.00 H new ATOM 0 HB3 GLU A 321 8.746 4.600 4.830 1.00 0.00 H new ATOM 0 HG2 GLU A 321 7.274 3.008 6.040 1.00 0.00 H new ATOM 0 HG3 GLU A 321 7.764 1.703 4.978 1.00 0.00 H new ATOM 221 N ASP A 322 6.092 5.609 4.503 1.00 0.00 N ATOM 222 CA ASP A 322 4.975 6.166 5.311 1.00 0.00 C ATOM 223 C ASP A 322 3.667 6.145 4.519 1.00 0.00 C ATOM 224 O ASP A 322 2.596 6.174 5.090 1.00 0.00 O ATOM 225 CB ASP A 322 5.304 7.608 5.699 1.00 0.00 C ATOM 226 CG ASP A 322 6.505 7.622 6.645 1.00 0.00 C ATOM 227 OD1 ASP A 322 6.855 6.562 7.142 1.00 0.00 O ATOM 228 OD2 ASP A 322 7.055 8.689 6.859 1.00 0.00 O ATOM 0 H ASP A 322 6.798 6.285 4.210 1.00 0.00 H new ATOM 0 HA ASP A 322 4.852 5.553 6.204 1.00 0.00 H new ATOM 0 HB2 ASP A 322 5.524 8.194 4.807 1.00 0.00 H new ATOM 0 HB3 ASP A 322 4.443 8.071 6.181 1.00 0.00 H new ATOM 233 N ARG A 323 3.737 6.139 3.215 1.00 0.00 N ATOM 234 CA ARG A 323 2.483 6.167 2.413 1.00 0.00 C ATOM 235 C ARG A 323 2.181 4.819 1.752 1.00 0.00 C ATOM 236 O ARG A 323 1.058 4.567 1.362 1.00 0.00 O ATOM 237 CB ARG A 323 2.630 7.234 1.339 1.00 0.00 C ATOM 238 CG ARG A 323 2.967 8.574 2.000 1.00 0.00 C ATOM 239 CD ARG A 323 1.863 8.953 2.984 1.00 0.00 C ATOM 240 NE ARG A 323 1.834 10.433 3.155 1.00 0.00 N ATOM 241 CZ ARG A 323 2.739 11.025 3.884 1.00 0.00 C ATOM 242 NH1 ARG A 323 3.671 10.320 4.467 1.00 0.00 N ATOM 243 NH2 ARG A 323 2.713 12.321 4.034 1.00 0.00 N ATOM 0 H ARG A 323 4.602 6.116 2.675 1.00 0.00 H new ATOM 0 HA ARG A 323 1.653 6.388 3.084 1.00 0.00 H new ATOM 0 HB2 ARG A 323 3.415 6.954 0.637 1.00 0.00 H new ATOM 0 HB3 ARG A 323 1.706 7.320 0.766 1.00 0.00 H new ATOM 0 HG2 ARG A 323 3.923 8.504 2.520 1.00 0.00 H new ATOM 0 HG3 ARG A 323 3.073 9.349 1.241 1.00 0.00 H new ATOM 0 HD2 ARG A 323 0.899 8.600 2.618 1.00 0.00 H new ATOM 0 HD3 ARG A 323 2.036 8.469 3.945 1.00 0.00 H new ATOM 0 HE ARG A 323 1.105 10.984 2.701 1.00 0.00 H new ATOM 0 HH11 ARG A 323 3.691 9.307 4.352 1.00 0.00 H new ATOM 0 HH12 ARG A 323 4.379 10.783 5.037 1.00 0.00 H new ATOM 0 HH21 ARG A 323 1.984 12.872 3.581 1.00 0.00 H new ATOM 0 HH22 ARG A 323 3.421 12.783 4.604 1.00 0.00 H new ATOM 257 N LEU A 324 3.141 3.953 1.593 1.00 0.00 N ATOM 258 CA LEU A 324 2.833 2.662 0.930 1.00 0.00 C ATOM 259 C LEU A 324 2.012 1.782 1.872 1.00 0.00 C ATOM 260 O LEU A 324 2.513 1.293 2.862 1.00 0.00 O ATOM 261 CB LEU A 324 4.145 1.962 0.605 1.00 0.00 C ATOM 262 CG LEU A 324 3.937 0.910 -0.484 1.00 0.00 C ATOM 263 CD1 LEU A 324 2.844 -0.075 -0.072 1.00 0.00 C ATOM 264 CD2 LEU A 324 3.530 1.586 -1.792 1.00 0.00 C ATOM 0 H LEU A 324 4.109 4.081 1.888 1.00 0.00 H new ATOM 0 HA LEU A 324 2.262 2.839 0.019 1.00 0.00 H new ATOM 0 HB2 LEU A 324 4.882 2.694 0.275 1.00 0.00 H new ATOM 0 HB3 LEU A 324 4.544 1.490 1.503 1.00 0.00 H new ATOM 0 HG LEU A 324 4.874 0.371 -0.624 1.00 0.00 H new ATOM 0 HD11 LEU A 324 2.708 -0.818 -0.858 1.00 0.00 H new ATOM 0 HD12 LEU A 324 3.134 -0.574 0.853 1.00 0.00 H new ATOM 0 HD13 LEU A 324 1.909 0.463 0.084 1.00 0.00 H new ATOM 0 HD21 LEU A 324 3.384 0.829 -2.563 1.00 0.00 H new ATOM 0 HD22 LEU A 324 2.601 2.137 -1.643 1.00 0.00 H new ATOM 0 HD23 LEU A 324 4.314 2.275 -2.105 1.00 0.00 H new ATOM 276 N LEU A 325 0.762 1.551 1.556 1.00 0.00 N ATOM 277 CA LEU A 325 -0.075 0.675 2.423 1.00 0.00 C ATOM 278 C LEU A 325 -0.331 -0.637 1.679 1.00 0.00 C ATOM 279 O LEU A 325 -0.701 -0.638 0.522 1.00 0.00 O ATOM 280 CB LEU A 325 -1.422 1.334 2.764 1.00 0.00 C ATOM 281 CG LEU A 325 -1.601 2.655 2.018 1.00 0.00 C ATOM 282 CD1 LEU A 325 -2.109 2.358 0.614 1.00 0.00 C ATOM 283 CD2 LEU A 325 -2.633 3.508 2.751 1.00 0.00 C ATOM 0 H LEU A 325 0.289 1.931 0.737 1.00 0.00 H new ATOM 0 HA LEU A 325 0.457 0.499 3.358 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -2.236 0.656 2.507 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -1.481 1.510 3.838 1.00 0.00 H new ATOM 0 HG LEU A 325 -0.651 3.188 1.969 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -2.241 3.293 0.070 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -1.386 1.732 0.090 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -3.064 1.836 0.675 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -2.765 4.453 2.223 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.584 2.977 2.788 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -2.288 3.705 3.766 1.00 0.00 H new ATOM 295 N LEU A 326 -0.131 -1.749 2.324 1.00 0.00 N ATOM 296 CA LEU A 326 -0.359 -3.050 1.639 1.00 0.00 C ATOM 297 C LEU A 326 -1.759 -3.570 1.968 1.00 0.00 C ATOM 298 O LEU A 326 -2.129 -3.692 3.122 1.00 0.00 O ATOM 299 CB LEU A 326 0.700 -4.053 2.114 1.00 0.00 C ATOM 300 CG LEU A 326 0.315 -5.478 1.697 1.00 0.00 C ATOM 301 CD1 LEU A 326 1.544 -6.210 1.157 1.00 0.00 C ATOM 302 CD2 LEU A 326 -0.225 -6.228 2.916 1.00 0.00 C ATOM 0 H LEU A 326 0.180 -1.815 3.293 1.00 0.00 H new ATOM 0 HA LEU A 326 -0.280 -2.919 0.560 1.00 0.00 H new ATOM 0 HB2 LEU A 326 1.671 -3.794 1.691 1.00 0.00 H new ATOM 0 HB3 LEU A 326 0.800 -3.999 3.198 1.00 0.00 H new ATOM 0 HG LEU A 326 -0.448 -5.435 0.919 1.00 0.00 H new ATOM 0 HD11 LEU A 326 1.265 -7.222 0.862 1.00 0.00 H new ATOM 0 HD12 LEU A 326 1.935 -5.675 0.292 1.00 0.00 H new ATOM 0 HD13 LEU A 326 2.310 -6.256 1.932 1.00 0.00 H new ATOM 0 HD21 LEU A 326 -0.501 -7.242 2.627 1.00 0.00 H new ATOM 0 HD22 LEU A 326 0.543 -6.267 3.689 1.00 0.00 H new ATOM 0 HD23 LEU A 326 -1.103 -5.710 3.303 1.00 0.00 H new ATOM 314 N CYS A 327 -2.535 -3.882 0.957 1.00 0.00 N ATOM 315 CA CYS A 327 -3.910 -4.407 1.204 1.00 0.00 C ATOM 316 C CYS A 327 -3.834 -5.920 1.361 1.00 0.00 C ATOM 317 O CYS A 327 -3.363 -6.630 0.490 1.00 0.00 O ATOM 318 CB CYS A 327 -4.820 -4.038 0.030 1.00 0.00 C ATOM 319 SG CYS A 327 -5.899 -5.438 -0.410 1.00 0.00 S ATOM 0 H CYS A 327 -2.274 -3.795 -0.025 1.00 0.00 H new ATOM 0 HA CYS A 327 -4.323 -3.968 2.113 1.00 0.00 H new ATOM 0 HB2 CYS A 327 -5.428 -3.172 0.292 1.00 0.00 H new ATOM 0 HB3 CYS A 327 -4.215 -3.754 -0.831 1.00 0.00 H new ATOM 0 HG CYS A 327 -5.188 -6.523 -0.497 1.00 0.00 H new ATOM 324 N ASP A 328 -4.275 -6.409 2.482 1.00 0.00 N ATOM 325 CA ASP A 328 -4.225 -7.875 2.749 1.00 0.00 C ATOM 326 C ASP A 328 -5.330 -8.605 1.986 1.00 0.00 C ATOM 327 O ASP A 328 -5.162 -9.734 1.568 1.00 0.00 O ATOM 328 CB ASP A 328 -4.410 -8.116 4.246 1.00 0.00 C ATOM 329 CG ASP A 328 -3.213 -7.550 5.010 1.00 0.00 C ATOM 330 OD1 ASP A 328 -2.243 -7.187 4.367 1.00 0.00 O ATOM 331 OD2 ASP A 328 -3.289 -7.488 6.225 1.00 0.00 O ATOM 0 H ASP A 328 -4.674 -5.850 3.236 1.00 0.00 H new ATOM 0 HA ASP A 328 -3.260 -8.258 2.417 1.00 0.00 H new ATOM 0 HB2 ASP A 328 -5.330 -7.643 4.590 1.00 0.00 H new ATOM 0 HB3 ASP A 328 -4.508 -9.184 4.443 1.00 0.00 H new ATOM 336 N GLY A 329 -6.465 -7.989 1.827 1.00 0.00 N ATOM 337 CA GLY A 329 -7.582 -8.671 1.123 1.00 0.00 C ATOM 338 C GLY A 329 -7.156 -9.082 -0.283 1.00 0.00 C ATOM 339 O GLY A 329 -7.183 -10.244 -0.635 1.00 0.00 O ATOM 0 H GLY A 329 -6.667 -7.044 2.154 1.00 0.00 H new ATOM 0 HA2 GLY A 329 -7.892 -9.551 1.687 1.00 0.00 H new ATOM 0 HA3 GLY A 329 -8.445 -8.007 1.068 1.00 0.00 H new ATOM 343 N CYS A 330 -6.777 -8.140 -1.095 1.00 0.00 N ATOM 344 CA CYS A 330 -6.371 -8.483 -2.482 1.00 0.00 C ATOM 345 C CYS A 330 -5.220 -7.583 -2.952 1.00 0.00 C ATOM 346 O CYS A 330 -4.111 -8.037 -3.149 1.00 0.00 O ATOM 347 CB CYS A 330 -7.581 -8.341 -3.407 1.00 0.00 C ATOM 348 SG CYS A 330 -8.123 -6.617 -3.502 1.00 0.00 S ATOM 0 H CYS A 330 -6.731 -7.149 -0.859 1.00 0.00 H new ATOM 0 HA CYS A 330 -6.015 -9.513 -2.508 1.00 0.00 H new ATOM 0 HB2 CYS A 330 -7.326 -8.702 -4.404 1.00 0.00 H new ATOM 0 HB3 CYS A 330 -8.398 -8.964 -3.042 1.00 0.00 H new ATOM 0 HG CYS A 330 -9.149 -6.528 -4.295 1.00 0.00 H new ATOM 353 N ASP A 331 -5.476 -6.316 -3.140 1.00 0.00 N ATOM 354 CA ASP A 331 -4.406 -5.392 -3.603 1.00 0.00 C ATOM 355 C ASP A 331 -3.110 -5.708 -2.867 1.00 0.00 C ATOM 356 O ASP A 331 -3.113 -6.129 -1.729 1.00 0.00 O ATOM 357 CB ASP A 331 -4.834 -3.956 -3.307 1.00 0.00 C ATOM 358 CG ASP A 331 -5.481 -3.322 -4.544 1.00 0.00 C ATOM 359 OD1 ASP A 331 -5.700 -4.031 -5.512 1.00 0.00 O ATOM 360 OD2 ASP A 331 -5.748 -2.131 -4.500 1.00 0.00 O ATOM 0 H ASP A 331 -6.387 -5.881 -2.991 1.00 0.00 H new ATOM 0 HA ASP A 331 -4.245 -5.513 -4.674 1.00 0.00 H new ATOM 0 HB2 ASP A 331 -5.538 -3.944 -2.475 1.00 0.00 H new ATOM 0 HB3 ASP A 331 -3.969 -3.368 -3.001 1.00 0.00 H new ATOM 365 N ASP A 332 -1.999 -5.524 -3.516 1.00 0.00 N ATOM 366 CA ASP A 332 -0.701 -5.831 -2.867 1.00 0.00 C ATOM 367 C ASP A 332 -0.103 -4.569 -2.247 1.00 0.00 C ATOM 368 O ASP A 332 0.048 -4.478 -1.047 1.00 0.00 O ATOM 369 CB ASP A 332 0.264 -6.392 -3.913 1.00 0.00 C ATOM 370 CG ASP A 332 1.411 -7.120 -3.210 1.00 0.00 C ATOM 371 OD1 ASP A 332 1.536 -6.967 -2.007 1.00 0.00 O ATOM 372 OD2 ASP A 332 2.145 -7.819 -3.889 1.00 0.00 O ATOM 0 H ASP A 332 -1.934 -5.173 -4.471 1.00 0.00 H new ATOM 0 HA ASP A 332 -0.863 -6.565 -2.078 1.00 0.00 H new ATOM 0 HB2 ASP A 332 -0.262 -7.077 -4.578 1.00 0.00 H new ATOM 0 HB3 ASP A 332 0.656 -5.585 -4.532 1.00 0.00 H new ATOM 377 N SER A 333 0.245 -3.596 -3.049 1.00 0.00 N ATOM 378 CA SER A 333 0.848 -2.355 -2.482 1.00 0.00 C ATOM 379 C SER A 333 0.200 -1.121 -3.102 1.00 0.00 C ATOM 380 O SER A 333 -0.062 -1.070 -4.288 1.00 0.00 O ATOM 381 CB SER A 333 2.345 -2.358 -2.773 1.00 0.00 C ATOM 382 OG SER A 333 3.033 -2.981 -1.698 1.00 0.00 O ATOM 0 H SER A 333 0.139 -3.607 -4.063 1.00 0.00 H new ATOM 0 HA SER A 333 0.680 -2.327 -1.405 1.00 0.00 H new ATOM 0 HB2 SER A 333 2.545 -2.889 -3.704 1.00 0.00 H new ATOM 0 HB3 SER A 333 2.703 -1.337 -2.905 1.00 0.00 H new ATOM 0 HG SER A 333 3.995 -2.985 -1.884 1.00 0.00 H new ATOM 388 N TYR A 334 -0.072 -0.124 -2.302 1.00 0.00 N ATOM 389 CA TYR A 334 -0.711 1.109 -2.832 1.00 0.00 C ATOM 390 C TYR A 334 -0.299 2.311 -1.980 1.00 0.00 C ATOM 391 O TYR A 334 0.102 2.170 -0.844 1.00 0.00 O ATOM 392 CB TYR A 334 -2.238 0.955 -2.762 1.00 0.00 C ATOM 393 CG TYR A 334 -2.737 0.151 -3.939 1.00 0.00 C ATOM 394 CD1 TYR A 334 -2.631 -1.246 -3.938 1.00 0.00 C ATOM 395 CD2 TYR A 334 -3.297 0.808 -5.038 1.00 0.00 C ATOM 396 CE1 TYR A 334 -3.086 -1.982 -5.038 1.00 0.00 C ATOM 397 CE2 TYR A 334 -3.756 0.072 -6.137 1.00 0.00 C ATOM 398 CZ TYR A 334 -3.649 -1.324 -6.138 1.00 0.00 C ATOM 399 OH TYR A 334 -4.096 -2.050 -7.221 1.00 0.00 O ATOM 0 H TYR A 334 0.123 -0.114 -1.301 1.00 0.00 H new ATOM 0 HA TYR A 334 -0.394 1.264 -3.863 1.00 0.00 H new ATOM 0 HB2 TYR A 334 -2.519 0.462 -1.831 1.00 0.00 H new ATOM 0 HB3 TYR A 334 -2.710 1.938 -2.758 1.00 0.00 H new ATOM 0 HD1 TYR A 334 -2.199 -1.755 -3.089 1.00 0.00 H new ATOM 0 HD2 TYR A 334 -3.376 1.885 -5.040 1.00 0.00 H new ATOM 0 HE1 TYR A 334 -3.003 -3.059 -5.038 1.00 0.00 H new ATOM 0 HE2 TYR A 334 -4.192 0.581 -6.984 1.00 0.00 H new ATOM 0 HH TYR A 334 -4.556 -2.856 -6.907 1.00 0.00 H new ATOM 409 N HIS A 335 -0.420 3.495 -2.509 1.00 0.00 N ATOM 410 CA HIS A 335 -0.078 4.705 -1.719 1.00 0.00 C ATOM 411 C HIS A 335 -1.380 5.341 -1.241 1.00 0.00 C ATOM 412 O HIS A 335 -2.392 5.273 -1.909 1.00 0.00 O ATOM 413 CB HIS A 335 0.647 5.720 -2.592 1.00 0.00 C ATOM 414 CG HIS A 335 2.093 5.353 -2.745 1.00 0.00 C ATOM 415 ND1 HIS A 335 2.667 5.129 -3.990 1.00 0.00 N ATOM 416 CD2 HIS A 335 3.093 5.155 -1.826 1.00 0.00 C ATOM 417 CE1 HIS A 335 3.957 4.804 -3.781 1.00 0.00 C ATOM 418 NE2 HIS A 335 4.265 4.809 -2.485 1.00 0.00 N ATOM 0 H HIS A 335 -0.743 3.676 -3.459 1.00 0.00 H new ATOM 0 HA HIS A 335 0.562 4.422 -0.884 1.00 0.00 H new ATOM 0 HB2 HIS A 335 0.173 5.767 -3.573 1.00 0.00 H new ATOM 0 HB3 HIS A 335 0.564 6.713 -2.149 1.00 0.00 H new ATOM 0 HD2 HIS A 335 2.985 5.253 -0.756 1.00 0.00 H new ATOM 0 HE1 HIS A 335 4.657 4.568 -4.569 1.00 0.00 H new ATOM 0 HE2 HIS A 335 5.171 4.602 -2.065 1.00 0.00 H new ATOM 426 N THR A 336 -1.373 5.963 -0.101 1.00 0.00 N ATOM 427 CA THR A 336 -2.622 6.600 0.389 1.00 0.00 C ATOM 428 C THR A 336 -3.139 7.585 -0.666 1.00 0.00 C ATOM 429 O THR A 336 -4.328 7.774 -0.823 1.00 0.00 O ATOM 430 CB THR A 336 -2.338 7.343 1.700 1.00 0.00 C ATOM 431 OG1 THR A 336 -3.566 7.710 2.306 1.00 0.00 O ATOM 432 CG2 THR A 336 -1.510 8.602 1.429 1.00 0.00 C ATOM 0 H THR A 336 -0.562 6.058 0.511 1.00 0.00 H new ATOM 0 HA THR A 336 -3.377 5.835 0.568 1.00 0.00 H new ATOM 0 HB THR A 336 -1.776 6.687 2.365 1.00 0.00 H new ATOM 0 HG1 THR A 336 -3.388 8.184 3.145 1.00 0.00 H new ATOM 0 HG21 THR A 336 -1.316 9.119 2.369 1.00 0.00 H new ATOM 0 HG22 THR A 336 -0.563 8.322 0.967 1.00 0.00 H new ATOM 0 HG23 THR A 336 -2.060 9.262 0.758 1.00 0.00 H new ATOM 440 N PHE A 337 -2.251 8.232 -1.377 1.00 0.00 N ATOM 441 CA PHE A 337 -2.691 9.221 -2.402 1.00 0.00 C ATOM 442 C PHE A 337 -3.005 8.544 -3.740 1.00 0.00 C ATOM 443 O PHE A 337 -3.728 9.082 -4.554 1.00 0.00 O ATOM 444 CB PHE A 337 -1.592 10.271 -2.602 1.00 0.00 C ATOM 445 CG PHE A 337 -0.244 9.599 -2.737 1.00 0.00 C ATOM 446 CD1 PHE A 337 0.198 9.146 -3.988 1.00 0.00 C ATOM 447 CD2 PHE A 337 0.574 9.443 -1.610 1.00 0.00 C ATOM 448 CE1 PHE A 337 1.454 8.536 -4.109 1.00 0.00 C ATOM 449 CE2 PHE A 337 1.829 8.833 -1.732 1.00 0.00 C ATOM 450 CZ PHE A 337 2.269 8.381 -2.980 1.00 0.00 C ATOM 0 H PHE A 337 -1.241 8.117 -1.291 1.00 0.00 H new ATOM 0 HA PHE A 337 -3.604 9.697 -2.044 1.00 0.00 H new ATOM 0 HB2 PHE A 337 -1.802 10.862 -3.493 1.00 0.00 H new ATOM 0 HB3 PHE A 337 -1.580 10.960 -1.758 1.00 0.00 H new ATOM 0 HD1 PHE A 337 -0.429 9.267 -4.859 1.00 0.00 H new ATOM 0 HD2 PHE A 337 0.236 9.794 -0.646 1.00 0.00 H new ATOM 0 HE1 PHE A 337 1.794 8.185 -5.072 1.00 0.00 H new ATOM 0 HE2 PHE A 337 2.457 8.712 -0.862 1.00 0.00 H new ATOM 0 HZ PHE A 337 3.237 7.912 -3.074 1.00 0.00 H new ATOM 460 N CYS A 338 -2.474 7.380 -3.988 1.00 0.00 N ATOM 461 CA CYS A 338 -2.759 6.706 -5.283 1.00 0.00 C ATOM 462 C CYS A 338 -4.094 5.971 -5.193 1.00 0.00 C ATOM 463 O CYS A 338 -4.541 5.349 -6.136 1.00 0.00 O ATOM 464 CB CYS A 338 -1.651 5.706 -5.578 1.00 0.00 C ATOM 465 SG CYS A 338 -0.110 6.592 -5.884 1.00 0.00 S ATOM 0 H CYS A 338 -1.859 6.869 -3.354 1.00 0.00 H new ATOM 0 HA CYS A 338 -2.808 7.448 -6.080 1.00 0.00 H new ATOM 0 HB2 CYS A 338 -1.530 5.023 -4.738 1.00 0.00 H new ATOM 0 HB3 CYS A 338 -1.914 5.101 -6.446 1.00 0.00 H new ATOM 0 HG CYS A 338 0.101 7.441 -4.922 1.00 0.00 H new ATOM 470 N LEU A 339 -4.722 6.024 -4.057 1.00 0.00 N ATOM 471 CA LEU A 339 -6.016 5.314 -3.883 1.00 0.00 C ATOM 472 C LEU A 339 -7.185 6.296 -4.007 1.00 0.00 C ATOM 473 O LEU A 339 -7.617 6.649 -5.086 1.00 0.00 O ATOM 474 CB LEU A 339 -6.021 4.685 -2.490 1.00 0.00 C ATOM 475 CG LEU A 339 -5.429 3.284 -2.567 1.00 0.00 C ATOM 476 CD1 LEU A 339 -4.708 2.977 -1.262 1.00 0.00 C ATOM 477 CD2 LEU A 339 -6.555 2.276 -2.775 1.00 0.00 C ATOM 0 H LEU A 339 -4.393 6.532 -3.235 1.00 0.00 H new ATOM 0 HA LEU A 339 -6.128 4.551 -4.653 1.00 0.00 H new ATOM 0 HB2 LEU A 339 -5.443 5.299 -1.799 1.00 0.00 H new ATOM 0 HB3 LEU A 339 -7.039 4.641 -2.102 1.00 0.00 H new ATOM 0 HG LEU A 339 -4.726 3.222 -3.398 1.00 0.00 H new ATOM 0 HD11 LEU A 339 -4.281 1.975 -1.309 1.00 0.00 H new ATOM 0 HD12 LEU A 339 -3.911 3.704 -1.107 1.00 0.00 H new ATOM 0 HD13 LEU A 339 -5.415 3.032 -0.434 1.00 0.00 H new ATOM 0 HD21 LEU A 339 -6.138 1.271 -2.831 1.00 0.00 H new ATOM 0 HD22 LEU A 339 -7.253 2.333 -1.940 1.00 0.00 H new ATOM 0 HD23 LEU A 339 -7.080 2.503 -3.703 1.00 0.00 H new ATOM 489 N ILE A 340 -7.684 6.732 -2.892 1.00 0.00 N ATOM 490 CA ILE A 340 -8.816 7.693 -2.856 1.00 0.00 C ATOM 491 C ILE A 340 -8.323 8.871 -2.017 1.00 0.00 C ATOM 492 O ILE A 340 -7.243 8.774 -1.471 1.00 0.00 O ATOM 493 CB ILE A 340 -10.016 6.993 -2.193 1.00 0.00 C ATOM 494 CG1 ILE A 340 -10.079 7.367 -0.710 1.00 0.00 C ATOM 495 CG2 ILE A 340 -9.846 5.478 -2.314 1.00 0.00 C ATOM 496 CD1 ILE A 340 -11.090 6.464 -0.001 1.00 0.00 C ATOM 0 H ILE A 340 -7.343 6.453 -1.972 1.00 0.00 H new ATOM 0 HA ILE A 340 -9.131 8.034 -3.842 1.00 0.00 H new ATOM 0 HB ILE A 340 -10.934 7.308 -2.689 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -9.095 7.258 -0.254 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -10.368 8.412 -0.599 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -10.694 4.978 -1.846 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -9.797 5.200 -3.367 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.925 5.174 -1.816 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -11.136 6.729 1.055 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -12.074 6.595 -0.451 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -10.781 5.423 -0.101 1.00 0.00 H new ATOM 508 N PRO A 341 -9.054 9.967 -1.889 1.00 0.00 N ATOM 509 CA PRO A 341 -8.595 11.114 -1.074 1.00 0.00 C ATOM 510 C PRO A 341 -7.597 10.636 -0.003 1.00 0.00 C ATOM 511 O PRO A 341 -7.951 9.861 0.863 1.00 0.00 O ATOM 512 CB PRO A 341 -9.903 11.605 -0.466 1.00 0.00 C ATOM 513 CG PRO A 341 -10.946 11.326 -1.515 1.00 0.00 C ATOM 514 CD PRO A 341 -10.365 10.271 -2.478 1.00 0.00 C ATOM 0 HA PRO A 341 -8.066 11.890 -1.627 1.00 0.00 H new ATOM 0 HB2 PRO A 341 -10.128 11.082 0.464 1.00 0.00 H new ATOM 0 HB3 PRO A 341 -9.855 12.668 -0.230 1.00 0.00 H new ATOM 0 HG2 PRO A 341 -11.864 10.961 -1.055 1.00 0.00 H new ATOM 0 HG3 PRO A 341 -11.201 12.238 -2.054 1.00 0.00 H new ATOM 0 HD2 PRO A 341 -10.997 9.385 -2.534 1.00 0.00 H new ATOM 0 HD3 PRO A 341 -10.271 10.659 -3.492 1.00 0.00 H new ATOM 522 N PRO A 342 -6.343 11.015 -0.103 1.00 0.00 N ATOM 523 CA PRO A 342 -5.292 10.526 0.822 1.00 0.00 C ATOM 524 C PRO A 342 -5.787 10.296 2.248 1.00 0.00 C ATOM 525 O PRO A 342 -6.428 11.137 2.844 1.00 0.00 O ATOM 526 CB PRO A 342 -4.247 11.634 0.786 1.00 0.00 C ATOM 527 CG PRO A 342 -4.363 12.251 -0.572 1.00 0.00 C ATOM 528 CD PRO A 342 -5.776 11.957 -1.090 1.00 0.00 C ATOM 0 HA PRO A 342 -4.918 9.550 0.513 1.00 0.00 H new ATOM 0 HB2 PRO A 342 -4.429 12.371 1.568 1.00 0.00 H new ATOM 0 HB3 PRO A 342 -3.246 11.235 0.951 1.00 0.00 H new ATOM 0 HG2 PRO A 342 -4.189 13.326 -0.521 1.00 0.00 H new ATOM 0 HG3 PRO A 342 -3.613 11.838 -1.247 1.00 0.00 H new ATOM 0 HD2 PRO A 342 -6.372 12.867 -1.157 1.00 0.00 H new ATOM 0 HD3 PRO A 342 -5.750 11.519 -2.088 1.00 0.00 H new ATOM 536 N LEU A 343 -5.467 9.155 2.800 1.00 0.00 N ATOM 537 CA LEU A 343 -5.888 8.852 4.195 1.00 0.00 C ATOM 538 C LEU A 343 -4.998 9.635 5.160 1.00 0.00 C ATOM 539 O LEU A 343 -3.937 10.102 4.794 1.00 0.00 O ATOM 540 CB LEU A 343 -5.738 7.353 4.460 1.00 0.00 C ATOM 541 CG LEU A 343 -6.838 6.578 3.729 1.00 0.00 C ATOM 542 CD1 LEU A 343 -6.861 6.970 2.249 1.00 0.00 C ATOM 543 CD2 LEU A 343 -6.556 5.080 3.846 1.00 0.00 C ATOM 0 H LEU A 343 -4.930 8.419 2.341 1.00 0.00 H new ATOM 0 HA LEU A 343 -6.930 9.138 4.339 1.00 0.00 H new ATOM 0 HB2 LEU A 343 -4.758 7.013 4.125 1.00 0.00 H new ATOM 0 HB3 LEU A 343 -5.794 7.157 5.531 1.00 0.00 H new ATOM 0 HG LEU A 343 -7.803 6.815 4.177 1.00 0.00 H new ATOM 0 HD11 LEU A 343 -7.646 6.414 1.737 1.00 0.00 H new ATOM 0 HD12 LEU A 343 -7.055 8.039 2.159 1.00 0.00 H new ATOM 0 HD13 LEU A 343 -5.897 6.737 1.796 1.00 0.00 H new ATOM 0 HD21 LEU A 343 -7.335 4.521 3.328 1.00 0.00 H new ATOM 0 HD22 LEU A 343 -5.589 4.856 3.396 1.00 0.00 H new ATOM 0 HD23 LEU A 343 -6.543 4.793 4.898 1.00 0.00 H new ATOM 555 N HIS A 344 -5.417 9.792 6.384 1.00 0.00 N ATOM 556 CA HIS A 344 -4.583 10.556 7.353 1.00 0.00 C ATOM 557 C HIS A 344 -3.246 9.839 7.536 1.00 0.00 C ATOM 558 O HIS A 344 -2.206 10.460 7.625 1.00 0.00 O ATOM 559 CB HIS A 344 -5.307 10.636 8.699 1.00 0.00 C ATOM 560 CG HIS A 344 -5.345 9.270 9.327 1.00 0.00 C ATOM 561 ND1 HIS A 344 -6.116 8.239 8.810 1.00 0.00 N ATOM 562 CD2 HIS A 344 -4.711 8.749 10.428 1.00 0.00 C ATOM 563 CE1 HIS A 344 -5.929 7.160 9.592 1.00 0.00 C ATOM 564 NE2 HIS A 344 -5.082 7.420 10.590 1.00 0.00 N ATOM 0 H HIS A 344 -6.295 9.427 6.754 1.00 0.00 H new ATOM 0 HA HIS A 344 -4.412 11.564 6.975 1.00 0.00 H new ATOM 0 HB2 HIS A 344 -4.796 11.337 9.358 1.00 0.00 H new ATOM 0 HB3 HIS A 344 -6.320 11.012 8.558 1.00 0.00 H new ATOM 0 HD2 HIS A 344 -4.029 9.289 11.069 1.00 0.00 H new ATOM 0 HE1 HIS A 344 -6.405 6.204 9.432 1.00 0.00 H new ATOM 0 HE2 HIS A 344 -4.772 6.778 11.319 1.00 0.00 H new ATOM 573 N ASP A 345 -3.265 8.538 7.581 1.00 0.00 N ATOM 574 CA ASP A 345 -1.994 7.782 7.745 1.00 0.00 C ATOM 575 C ASP A 345 -2.205 6.329 7.322 1.00 0.00 C ATOM 576 O ASP A 345 -3.304 5.915 7.019 1.00 0.00 O ATOM 577 CB ASP A 345 -1.545 7.827 9.205 1.00 0.00 C ATOM 578 CG ASP A 345 -0.064 7.457 9.294 1.00 0.00 C ATOM 579 OD1 ASP A 345 0.549 7.290 8.253 1.00 0.00 O ATOM 580 OD2 ASP A 345 0.433 7.347 10.403 1.00 0.00 O ATOM 0 H ASP A 345 -4.106 7.965 7.511 1.00 0.00 H new ATOM 0 HA ASP A 345 -1.226 8.237 7.120 1.00 0.00 H new ATOM 0 HB2 ASP A 345 -1.707 8.823 9.616 1.00 0.00 H new ATOM 0 HB3 ASP A 345 -2.140 7.135 9.801 1.00 0.00 H new ATOM 585 N VAL A 346 -1.155 5.554 7.299 1.00 0.00 N ATOM 586 CA VAL A 346 -1.285 4.125 6.895 1.00 0.00 C ATOM 587 C VAL A 346 -1.936 3.319 8.037 1.00 0.00 C ATOM 588 O VAL A 346 -1.360 3.183 9.097 1.00 0.00 O ATOM 589 CB VAL A 346 0.110 3.559 6.620 1.00 0.00 C ATOM 590 CG1 VAL A 346 0.538 3.926 5.198 1.00 0.00 C ATOM 591 CG2 VAL A 346 1.107 4.150 7.619 1.00 0.00 C ATOM 0 H VAL A 346 -0.210 5.850 7.543 1.00 0.00 H new ATOM 0 HA VAL A 346 -1.905 4.054 6.001 1.00 0.00 H new ATOM 0 HB VAL A 346 0.088 2.474 6.726 1.00 0.00 H new ATOM 0 HG11 VAL A 346 1.532 3.523 5.002 1.00 0.00 H new ATOM 0 HG12 VAL A 346 -0.171 3.506 4.485 1.00 0.00 H new ATOM 0 HG13 VAL A 346 0.559 5.011 5.093 1.00 0.00 H new ATOM 0 HG21 VAL A 346 2.101 3.747 7.423 1.00 0.00 H new ATOM 0 HG22 VAL A 346 1.128 5.235 7.513 1.00 0.00 H new ATOM 0 HG23 VAL A 346 0.803 3.890 8.633 1.00 0.00 H new ATOM 601 N PRO A 347 -3.119 2.773 7.831 1.00 0.00 N ATOM 602 CA PRO A 347 -3.821 1.965 8.878 1.00 0.00 C ATOM 603 C PRO A 347 -2.907 0.913 9.525 1.00 0.00 C ATOM 604 O PRO A 347 -1.896 0.526 8.972 1.00 0.00 O ATOM 605 CB PRO A 347 -4.955 1.290 8.115 1.00 0.00 C ATOM 606 CG PRO A 347 -5.249 2.201 6.971 1.00 0.00 C ATOM 607 CD PRO A 347 -3.926 2.867 6.598 1.00 0.00 C ATOM 0 HA PRO A 347 -4.161 2.589 9.705 1.00 0.00 H new ATOM 0 HB2 PRO A 347 -4.661 0.300 7.765 1.00 0.00 H new ATOM 0 HB3 PRO A 347 -5.832 1.157 8.748 1.00 0.00 H new ATOM 0 HG2 PRO A 347 -5.655 1.645 6.126 1.00 0.00 H new ATOM 0 HG3 PRO A 347 -5.994 2.946 7.250 1.00 0.00 H new ATOM 0 HD2 PRO A 347 -3.443 2.356 5.765 1.00 0.00 H new ATOM 0 HD3 PRO A 347 -4.072 3.904 6.295 1.00 0.00 H new ATOM 615 N LYS A 348 -3.252 0.467 10.705 1.00 0.00 N ATOM 616 CA LYS A 348 -2.406 -0.531 11.425 1.00 0.00 C ATOM 617 C LYS A 348 -2.609 -1.951 10.876 1.00 0.00 C ATOM 618 O LYS A 348 -2.313 -2.920 11.547 1.00 0.00 O ATOM 619 CB LYS A 348 -2.775 -0.511 12.907 1.00 0.00 C ATOM 620 CG LYS A 348 -2.439 0.859 13.500 1.00 0.00 C ATOM 621 CD LYS A 348 -2.697 0.841 15.007 1.00 0.00 C ATOM 622 CE LYS A 348 -2.478 2.242 15.581 1.00 0.00 C ATOM 623 NZ LYS A 348 -3.732 2.713 16.233 1.00 0.00 N ATOM 0 H LYS A 348 -4.093 0.755 11.206 1.00 0.00 H new ATOM 0 HA LYS A 348 -1.360 -0.261 11.280 1.00 0.00 H new ATOM 0 HB2 LYS A 348 -3.837 -0.722 13.031 1.00 0.00 H new ATOM 0 HB3 LYS A 348 -2.231 -1.292 13.438 1.00 0.00 H new ATOM 0 HG2 LYS A 348 -1.396 1.107 13.302 1.00 0.00 H new ATOM 0 HG3 LYS A 348 -3.045 1.631 13.026 1.00 0.00 H new ATOM 0 HD2 LYS A 348 -3.716 0.510 15.208 1.00 0.00 H new ATOM 0 HD3 LYS A 348 -2.029 0.129 15.492 1.00 0.00 H new ATOM 0 HE2 LYS A 348 -1.663 2.227 16.304 1.00 0.00 H new ATOM 0 HE3 LYS A 348 -2.187 2.930 14.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 348 -3.584 3.665 16.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 348 -4.499 2.742 15.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 348 -3.990 2.061 17.001 1.00 0.00 H new ATOM 637 N GLY A 349 -3.094 -2.093 9.670 1.00 0.00 N ATOM 638 CA GLY A 349 -3.286 -3.464 9.104 1.00 0.00 C ATOM 639 C GLY A 349 -4.773 -3.846 9.101 1.00 0.00 C ATOM 640 O GLY A 349 -5.150 -4.874 8.578 1.00 0.00 O ATOM 0 H GLY A 349 -3.364 -1.325 9.055 1.00 0.00 H new ATOM 0 HA2 GLY A 349 -2.894 -3.502 8.088 1.00 0.00 H new ATOM 0 HA3 GLY A 349 -2.721 -4.188 9.691 1.00 0.00 H new ATOM 644 N ASP A 350 -5.618 -3.039 9.681 1.00 0.00 N ATOM 645 CA ASP A 350 -7.072 -3.382 9.715 1.00 0.00 C ATOM 646 C ASP A 350 -7.811 -2.723 8.544 1.00 0.00 C ATOM 647 O ASP A 350 -8.957 -2.337 8.665 1.00 0.00 O ATOM 648 CB ASP A 350 -7.677 -2.895 11.034 1.00 0.00 C ATOM 649 CG ASP A 350 -7.077 -3.689 12.194 1.00 0.00 C ATOM 650 OD1 ASP A 350 -6.443 -4.696 11.932 1.00 0.00 O ATOM 651 OD2 ASP A 350 -7.264 -3.277 13.327 1.00 0.00 O ATOM 0 H ASP A 350 -5.368 -2.159 10.132 1.00 0.00 H new ATOM 0 HA ASP A 350 -7.178 -4.464 9.632 1.00 0.00 H new ATOM 0 HB2 ASP A 350 -7.479 -1.831 11.166 1.00 0.00 H new ATOM 0 HB3 ASP A 350 -8.760 -3.018 11.017 1.00 0.00 H new ATOM 656 N TRP A 351 -7.169 -2.582 7.418 1.00 0.00 N ATOM 657 CA TRP A 351 -7.846 -1.937 6.252 1.00 0.00 C ATOM 658 C TRP A 351 -7.524 -2.693 4.967 1.00 0.00 C ATOM 659 O TRP A 351 -6.495 -3.326 4.844 1.00 0.00 O ATOM 660 CB TRP A 351 -7.345 -0.506 6.127 1.00 0.00 C ATOM 661 CG TRP A 351 -7.356 -0.068 4.695 1.00 0.00 C ATOM 662 CD1 TRP A 351 -8.284 0.734 4.131 1.00 0.00 C ATOM 663 CD2 TRP A 351 -6.398 -0.380 3.648 1.00 0.00 C ATOM 664 NE1 TRP A 351 -7.949 0.940 2.800 1.00 0.00 N ATOM 665 CE2 TRP A 351 -6.790 0.271 2.458 1.00 0.00 C ATOM 666 CE3 TRP A 351 -5.236 -1.158 3.622 1.00 0.00 C ATOM 667 CZ2 TRP A 351 -6.042 0.152 1.280 1.00 0.00 C ATOM 668 CZ3 TRP A 351 -4.483 -1.281 2.446 1.00 0.00 C ATOM 669 CH2 TRP A 351 -4.884 -0.625 1.278 1.00 0.00 C ATOM 0 H TRP A 351 -6.209 -2.883 7.252 1.00 0.00 H new ATOM 0 HA TRP A 351 -8.925 -1.952 6.409 1.00 0.00 H new ATOM 0 HB2 TRP A 351 -7.973 0.158 6.721 1.00 0.00 H new ATOM 0 HB3 TRP A 351 -6.334 -0.432 6.528 1.00 0.00 H new ATOM 0 HD1 TRP A 351 -9.146 1.148 4.633 1.00 0.00 H new ATOM 0 HE1 TRP A 351 -8.491 1.514 2.155 1.00 0.00 H new ATOM 0 HE3 TRP A 351 -4.915 -1.669 4.518 1.00 0.00 H new ATOM 0 HZ2 TRP A 351 -6.359 0.658 0.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 351 -3.588 -1.886 2.442 1.00 0.00 H new ATOM 0 HH2 TRP A 351 -4.298 -0.720 0.376 1.00 0.00 H new ATOM 680 N ARG A 352 -8.398 -2.618 4.005 1.00 0.00 N ATOM 681 CA ARG A 352 -8.155 -3.311 2.718 1.00 0.00 C ATOM 682 C ARG A 352 -8.494 -2.336 1.585 1.00 0.00 C ATOM 683 O ARG A 352 -9.245 -1.400 1.777 1.00 0.00 O ATOM 684 CB ARG A 352 -9.043 -4.553 2.640 1.00 0.00 C ATOM 685 CG ARG A 352 -8.908 -5.351 3.937 1.00 0.00 C ATOM 686 CD ARG A 352 -9.586 -6.713 3.777 1.00 0.00 C ATOM 687 NE ARG A 352 -10.935 -6.531 3.173 1.00 0.00 N ATOM 688 CZ ARG A 352 -11.918 -6.072 3.900 1.00 0.00 C ATOM 689 NH1 ARG A 352 -11.718 -5.774 5.155 1.00 0.00 N ATOM 690 NH2 ARG A 352 -13.100 -5.912 3.372 1.00 0.00 N ATOM 0 H ARG A 352 -9.276 -2.102 4.058 1.00 0.00 H new ATOM 0 HA ARG A 352 -7.115 -3.625 2.634 1.00 0.00 H new ATOM 0 HB2 ARG A 352 -10.082 -4.262 2.484 1.00 0.00 H new ATOM 0 HB3 ARG A 352 -8.753 -5.169 1.789 1.00 0.00 H new ATOM 0 HG2 ARG A 352 -7.855 -5.485 4.185 1.00 0.00 H new ATOM 0 HG3 ARG A 352 -9.362 -4.802 4.762 1.00 0.00 H new ATOM 0 HD2 ARG A 352 -8.978 -7.361 3.146 1.00 0.00 H new ATOM 0 HD3 ARG A 352 -9.674 -7.203 4.747 1.00 0.00 H new ATOM 0 HE ARG A 352 -11.091 -6.765 2.192 1.00 0.00 H new ATOM 0 HH11 ARG A 352 -10.794 -5.900 5.568 1.00 0.00 H new ATOM 0 HH12 ARG A 352 -12.486 -5.415 5.723 1.00 0.00 H new ATOM 0 HH21 ARG A 352 -13.256 -6.145 2.391 1.00 0.00 H new ATOM 0 HH22 ARG A 352 -13.868 -5.554 3.940 1.00 0.00 H new ATOM 704 N CYS A 353 -7.942 -2.520 0.416 1.00 0.00 N ATOM 705 CA CYS A 353 -8.241 -1.567 -0.691 1.00 0.00 C ATOM 706 C CYS A 353 -9.692 -1.756 -1.165 1.00 0.00 C ATOM 707 O CYS A 353 -10.343 -2.704 -0.786 1.00 0.00 O ATOM 708 CB CYS A 353 -7.276 -1.815 -1.846 1.00 0.00 C ATOM 709 SG CYS A 353 -7.932 -3.130 -2.891 1.00 0.00 S ATOM 0 H CYS A 353 -7.304 -3.280 0.181 1.00 0.00 H new ATOM 0 HA CYS A 353 -8.119 -0.544 -0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -7.144 -0.903 -2.428 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -6.294 -2.094 -1.463 1.00 0.00 H new ATOM 0 HG CYS A 353 -7.653 -4.284 -2.362 1.00 0.00 H new ATOM 714 N PRO A 354 -10.211 -0.856 -1.970 1.00 0.00 N ATOM 715 CA PRO A 354 -11.621 -0.950 -2.462 1.00 0.00 C ATOM 716 C PRO A 354 -11.867 -2.189 -3.330 1.00 0.00 C ATOM 717 O PRO A 354 -12.971 -2.690 -3.416 1.00 0.00 O ATOM 718 CB PRO A 354 -11.825 0.325 -3.291 1.00 0.00 C ATOM 719 CG PRO A 354 -10.693 1.232 -2.936 1.00 0.00 C ATOM 720 CD PRO A 354 -9.535 0.333 -2.521 1.00 0.00 C ATOM 0 HA PRO A 354 -12.317 -1.042 -1.628 1.00 0.00 H new ATOM 0 HB2 PRO A 354 -11.826 0.101 -4.358 1.00 0.00 H new ATOM 0 HB3 PRO A 354 -12.784 0.790 -3.062 1.00 0.00 H new ATOM 0 HG2 PRO A 354 -10.415 1.856 -3.785 1.00 0.00 H new ATOM 0 HG3 PRO A 354 -10.973 1.904 -2.125 1.00 0.00 H new ATOM 0 HD2 PRO A 354 -8.900 0.078 -3.369 1.00 0.00 H new ATOM 0 HD3 PRO A 354 -8.898 0.814 -1.779 1.00 0.00 H new ATOM 823 N ALA B 363 -4.004 -1.779 7.137 1.00 0.00 N ATOM 824 CA ALA B 363 -2.942 -1.661 6.100 1.00 0.00 C ATOM 825 C ALA B 363 -1.570 -1.801 6.745 1.00 0.00 C ATOM 826 O ALA B 363 -1.380 -1.508 7.907 1.00 0.00 O ATOM 827 CB ALA B 363 -3.034 -0.296 5.417 1.00 0.00 C ATOM 0 HA ALA B 363 -3.082 -2.451 5.362 1.00 0.00 H new ATOM 0 HB1 ALA B 363 -2.255 -0.215 4.659 1.00 0.00 H new ATOM 0 HB2 ALA B 363 -4.011 -0.190 4.945 1.00 0.00 H new ATOM 0 HB3 ALA B 363 -2.902 0.492 6.159 1.00 0.00 H new ATOM 835 N ARG B 364 -0.613 -2.247 5.983 1.00 0.00 N ATOM 836 CA ARG B 364 0.763 -2.414 6.523 1.00 0.00 C ATOM 837 C ARG B 364 1.723 -1.526 5.726 1.00 0.00 C ATOM 838 O ARG B 364 1.640 -1.435 4.518 1.00 0.00 O ATOM 839 CB ARG B 364 1.150 -3.887 6.406 1.00 0.00 C ATOM 840 CG ARG B 364 0.385 -4.679 7.467 1.00 0.00 C ATOM 841 CD ARG B 364 0.300 -6.145 7.049 1.00 0.00 C ATOM 842 NE ARG B 364 -0.243 -6.954 8.177 1.00 0.00 N ATOM 843 CZ ARG B 364 -1.476 -6.785 8.572 1.00 0.00 C ATOM 844 NH1 ARG B 364 -2.245 -5.924 7.964 1.00 0.00 N ATOM 845 NH2 ARG B 364 -1.944 -7.484 9.570 1.00 0.00 N ATOM 0 H ARG B 364 -0.726 -2.505 5.003 1.00 0.00 H new ATOM 0 HA ARG B 364 0.812 -2.117 7.571 1.00 0.00 H new ATOM 0 HB2 ARG B 364 0.913 -4.262 5.410 1.00 0.00 H new ATOM 0 HB3 ARG B 364 2.224 -4.008 6.545 1.00 0.00 H new ATOM 0 HG2 ARG B 364 0.887 -4.594 8.431 1.00 0.00 H new ATOM 0 HG3 ARG B 364 -0.616 -4.267 7.591 1.00 0.00 H new ATOM 0 HD2 ARG B 364 -0.340 -6.248 6.173 1.00 0.00 H new ATOM 0 HD3 ARG B 364 1.287 -6.511 6.767 1.00 0.00 H new ATOM 0 HE ARG B 364 0.350 -7.641 8.642 1.00 0.00 H new ATOM 0 HH11 ARG B 364 -1.883 -5.382 7.179 1.00 0.00 H new ATOM 0 HH12 ARG B 364 -3.208 -5.793 8.273 1.00 0.00 H new ATOM 0 HH21 ARG B 364 -1.346 -8.163 10.042 1.00 0.00 H new ATOM 0 HH22 ARG B 364 -2.907 -7.351 9.878 1.00 0.00 H new ATOM 859 N THR B 365 2.614 -0.848 6.398 1.00 0.00 N ATOM 860 CA THR B 365 3.557 0.062 5.685 1.00 0.00 C ATOM 861 C THR B 365 4.638 -0.744 4.963 1.00 0.00 C ATOM 862 O THR B 365 5.160 -1.710 5.484 1.00 0.00 O ATOM 863 CB THR B 365 4.217 1.002 6.696 1.00 0.00 C ATOM 864 OG1 THR B 365 5.630 0.911 6.573 1.00 0.00 O ATOM 865 CG2 THR B 365 3.799 0.605 8.113 1.00 0.00 C ATOM 0 H THR B 365 2.730 -0.885 7.411 1.00 0.00 H new ATOM 0 HA THR B 365 2.998 0.639 4.949 1.00 0.00 H new ATOM 0 HB THR B 365 3.901 2.027 6.500 1.00 0.00 H new ATOM 0 HG1 THR B 365 6.054 1.514 7.219 1.00 0.00 H new ATOM 0 HG21 THR B 365 4.270 1.275 8.832 1.00 0.00 H new ATOM 0 HG22 THR B 365 2.715 0.676 8.206 1.00 0.00 H new ATOM 0 HG23 THR B 365 4.114 -0.419 8.312 1.00 0.00 H new ATOM 873 N LYS B 366 4.988 -0.340 3.767 1.00 0.00 N ATOM 874 CA LYS B 366 6.048 -1.069 3.013 1.00 0.00 C ATOM 875 C LYS B 366 7.040 -0.053 2.439 1.00 0.00 C ATOM 876 O LYS B 366 6.653 0.980 1.917 1.00 0.00 O ATOM 877 CB LYS B 366 5.418 -1.873 1.870 1.00 0.00 C ATOM 878 CG LYS B 366 5.912 -3.317 1.927 1.00 0.00 C ATOM 879 CD LYS B 366 5.141 -4.076 3.012 1.00 0.00 C ATOM 880 CE LYS B 366 5.700 -5.495 3.140 1.00 0.00 C ATOM 881 NZ LYS B 366 6.858 -5.488 4.077 1.00 0.00 N ATOM 0 H LYS B 366 4.585 0.462 3.283 1.00 0.00 H new ATOM 0 HA LYS B 366 6.566 -1.754 3.684 1.00 0.00 H new ATOM 0 HB2 LYS B 366 4.331 -1.846 1.949 1.00 0.00 H new ATOM 0 HB3 LYS B 366 5.679 -1.426 0.911 1.00 0.00 H new ATOM 0 HG2 LYS B 366 5.771 -3.800 0.960 1.00 0.00 H new ATOM 0 HG3 LYS B 366 6.980 -3.339 2.142 1.00 0.00 H new ATOM 0 HD2 LYS B 366 5.225 -3.554 3.965 1.00 0.00 H new ATOM 0 HD3 LYS B 366 4.081 -4.113 2.761 1.00 0.00 H new ATOM 0 HE2 LYS B 366 4.927 -6.171 3.505 1.00 0.00 H new ATOM 0 HE3 LYS B 366 6.011 -5.865 2.163 1.00 0.00 H new ATOM 0 HZ1 LYS B 366 7.239 -6.452 4.165 1.00 0.00 H new ATOM 0 HZ2 LYS B 366 7.598 -4.855 3.710 1.00 0.00 H new ATOM 0 HZ3 LYS B 366 6.547 -5.152 5.011 1.00 0.00 H new ATOM 895 N GLN B 367 8.315 -0.338 2.539 1.00 0.00 N ATOM 896 CA GLN B 367 9.345 0.607 2.015 1.00 0.00 C ATOM 897 C GLN B 367 10.120 -0.060 0.877 1.00 0.00 C ATOM 898 O GLN B 367 10.386 -1.244 0.911 1.00 0.00 O ATOM 899 CB GLN B 367 10.321 0.954 3.143 1.00 0.00 C ATOM 900 CG GLN B 367 11.309 -0.198 3.345 1.00 0.00 C ATOM 901 CD GLN B 367 12.056 -0.006 4.666 1.00 0.00 C ATOM 902 OE1 GLN B 367 11.466 0.369 5.660 1.00 0.00 O ATOM 903 NE2 GLN B 367 13.337 -0.249 4.719 1.00 0.00 N ATOM 0 H GLN B 367 8.686 -1.188 2.963 1.00 0.00 H new ATOM 0 HA GLN B 367 8.858 1.510 1.647 1.00 0.00 H new ATOM 0 HB2 GLN B 367 10.860 1.870 2.901 1.00 0.00 H new ATOM 0 HB3 GLN B 367 9.773 1.141 4.066 1.00 0.00 H new ATOM 0 HG2 GLN B 367 10.778 -1.150 3.351 1.00 0.00 H new ATOM 0 HG3 GLN B 367 12.017 -0.233 2.517 1.00 0.00 H new ATOM 0 HE21 GLN B 367 13.831 -0.564 3.884 1.00 0.00 H new ATOM 0 HE22 GLN B 367 13.844 -0.124 5.595 1.00 0.00 H new