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= -0.785 USER MOD Set 1.2: A 330 CYS SG : rot 180:sc= -0.817! USER MOD Set 1.3: A 353 CYS SG : rot -87:sc= -5.97! USER MOD Set 2.1: A 312 CYS SG : rot -144:sc= 1.16 USER MOD Set 2.2: A 315 CYS SG : rot 180:sc= 0.291 USER MOD Set 2.3: A 335 HIS : no HE2:sc= -4.11! C(o=-5.4!,f=-7.5!) USER MOD Set 2.4: A 338 CYS SG : rot 63:sc= -2.7! USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 319 ASN : amide:sc= -0.555 X(o=-0.56,f=-0.76) USER MOD Single : A 333 SER OG : rot 86:sc= 0.195 USER MOD Single : A 334 TYR OH : rot 42:sc= 0.0662 USER MOD Single : A 336 THR OG1 : rot -162:sc= -1.79 USER MOD Single : A 344 HIS : no HD1:sc= -0.42 K(o=-0.42,f=-1.3) USER MOD Single : A 348 LYS NZ :NH3+ -173:sc= -0.769 (180deg=-0.982) USER MOD Single : B 365 THR OG1 : rot 180:sc= -0.836 USER MOD Single : B 366 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 367 GLN :FLIP amide:sc= -0.498 F(o=-1.4,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 311 5.340 -3.133 -4.546 1.00 0.00 N ATOM 82 CA VAL A 311 5.409 -1.650 -4.559 1.00 0.00 C ATOM 83 C VAL A 311 4.042 -1.105 -4.982 1.00 0.00 C ATOM 84 O VAL A 311 3.214 -1.829 -5.496 1.00 0.00 O ATOM 85 CB VAL A 311 6.488 -1.200 -5.541 1.00 0.00 C ATOM 86 CG1 VAL A 311 7.866 -1.541 -4.973 1.00 0.00 C ATOM 87 CG2 VAL A 311 6.299 -1.932 -6.870 1.00 0.00 C ATOM 0 HA VAL A 311 5.662 -1.271 -3.569 1.00 0.00 H new ATOM 0 HB VAL A 311 6.411 -0.124 -5.698 1.00 0.00 H new ATOM 0 HG11 VAL A 311 8.638 -1.220 -5.673 1.00 0.00 H new ATOM 0 HG12 VAL A 311 8.004 -1.029 -4.021 1.00 0.00 H new ATOM 0 HG13 VAL A 311 7.940 -2.618 -4.820 1.00 0.00 H new ATOM 0 HG21 VAL A 311 7.068 -1.613 -7.574 1.00 0.00 H new ATOM 0 HG22 VAL A 311 6.379 -3.007 -6.708 1.00 0.00 H new ATOM 0 HG23 VAL A 311 5.315 -1.699 -7.277 1.00 0.00 H new ATOM 97 N CYS A 312 3.782 0.155 -4.764 1.00 0.00 N ATOM 98 CA CYS A 312 2.452 0.696 -5.142 1.00 0.00 C ATOM 99 C CYS A 312 2.131 0.252 -6.564 1.00 0.00 C ATOM 100 O CYS A 312 2.782 0.634 -7.515 1.00 0.00 O ATOM 101 CB CYS A 312 2.490 2.221 -5.061 1.00 0.00 C ATOM 102 SG CYS A 312 1.058 2.929 -5.915 1.00 0.00 S ATOM 0 H CYS A 312 4.427 0.825 -4.345 1.00 0.00 H new ATOM 0 HA CYS A 312 1.683 0.325 -4.464 1.00 0.00 H new ATOM 0 HB2 CYS A 312 2.493 2.537 -4.018 1.00 0.00 H new ATOM 0 HB3 CYS A 312 3.411 2.593 -5.510 1.00 0.00 H new ATOM 0 HG CYS A 312 1.406 4.035 -6.503 1.00 0.00 H new ATOM 107 N LEU A 313 1.138 -0.579 -6.699 1.00 0.00 N ATOM 108 CA LEU A 313 0.763 -1.096 -8.039 1.00 0.00 C ATOM 109 C LEU A 313 0.549 0.074 -8.999 1.00 0.00 C ATOM 110 O LEU A 313 0.945 0.031 -10.146 1.00 0.00 O ATOM 111 CB LEU A 313 -0.537 -1.890 -7.904 1.00 0.00 C ATOM 112 CG LEU A 313 -0.503 -3.107 -8.827 1.00 0.00 C ATOM 113 CD1 LEU A 313 0.250 -4.247 -8.134 1.00 0.00 C ATOM 114 CD2 LEU A 313 -1.937 -3.553 -9.123 1.00 0.00 C ATOM 0 H LEU A 313 0.565 -0.925 -5.929 1.00 0.00 H new ATOM 0 HA LEU A 313 1.555 -1.735 -8.429 1.00 0.00 H new ATOM 0 HB2 LEU A 313 -0.672 -2.210 -6.871 1.00 0.00 H new ATOM 0 HB3 LEU A 313 -1.388 -1.256 -8.155 1.00 0.00 H new ATOM 0 HG LEU A 313 0.001 -2.849 -9.758 1.00 0.00 H new ATOM 0 HD11 LEU A 313 0.276 -5.117 -8.790 1.00 0.00 H new ATOM 0 HD12 LEU A 313 1.269 -3.929 -7.913 1.00 0.00 H new ATOM 0 HD13 LEU A 313 -0.258 -4.507 -7.206 1.00 0.00 H new ATOM 0 HD21 LEU A 313 -1.919 -4.421 -9.781 1.00 0.00 H new ATOM 0 HD22 LEU A 313 -2.436 -3.815 -8.190 1.00 0.00 H new ATOM 0 HD23 LEU A 313 -2.478 -2.741 -9.608 1.00 0.00 H new ATOM 126 N LEU A 314 -0.081 1.115 -8.539 1.00 0.00 N ATOM 127 CA LEU A 314 -0.331 2.285 -9.424 1.00 0.00 C ATOM 128 C LEU A 314 0.996 2.974 -9.788 1.00 0.00 C ATOM 129 O LEU A 314 1.229 3.308 -10.933 1.00 0.00 O ATOM 130 CB LEU A 314 -1.272 3.253 -8.705 1.00 0.00 C ATOM 131 CG LEU A 314 -2.533 2.496 -8.273 1.00 0.00 C ATOM 132 CD1 LEU A 314 -3.545 3.463 -7.659 1.00 0.00 C ATOM 133 CD2 LEU A 314 -3.162 1.825 -9.490 1.00 0.00 C ATOM 0 H LEU A 314 -0.435 1.207 -7.587 1.00 0.00 H new ATOM 0 HA LEU A 314 -0.796 1.955 -10.353 1.00 0.00 H new ATOM 0 HB2 LEU A 314 -0.776 3.684 -7.836 1.00 0.00 H new ATOM 0 HB3 LEU A 314 -1.537 4.080 -9.364 1.00 0.00 H new ATOM 0 HG LEU A 314 -2.258 1.745 -7.532 1.00 0.00 H new ATOM 0 HD11 LEU A 314 -4.436 2.913 -7.356 1.00 0.00 H new ATOM 0 HD12 LEU A 314 -3.104 3.947 -6.788 1.00 0.00 H new ATOM 0 HD13 LEU A 314 -3.818 4.220 -8.395 1.00 0.00 H new ATOM 0 HD21 LEU A 314 -4.059 1.286 -9.185 1.00 0.00 H new ATOM 0 HD22 LEU A 314 -3.427 2.583 -10.227 1.00 0.00 H new ATOM 0 HD23 LEU A 314 -2.450 1.126 -9.929 1.00 0.00 H new ATOM 145 N CYS A 315 1.878 3.174 -8.842 1.00 0.00 N ATOM 146 CA CYS A 315 3.186 3.821 -9.174 1.00 0.00 C ATOM 147 C CYS A 315 4.202 2.738 -9.512 1.00 0.00 C ATOM 148 O CYS A 315 4.627 2.588 -10.641 1.00 0.00 O ATOM 149 CB CYS A 315 3.735 4.622 -7.989 1.00 0.00 C ATOM 150 SG CYS A 315 2.564 5.896 -7.486 1.00 0.00 S ATOM 0 H CYS A 315 1.752 2.920 -7.862 1.00 0.00 H new ATOM 0 HA CYS A 315 3.021 4.495 -10.014 1.00 0.00 H new ATOM 0 HB2 CYS A 315 3.934 3.953 -7.152 1.00 0.00 H new ATOM 0 HB3 CYS A 315 4.685 5.081 -8.263 1.00 0.00 H new ATOM 0 HG CYS A 315 3.050 6.559 -6.479 1.00 0.00 H new ATOM 155 N GLY A 316 4.608 1.998 -8.520 1.00 0.00 N ATOM 156 CA GLY A 316 5.615 0.932 -8.734 1.00 0.00 C ATOM 157 C GLY A 316 6.907 1.346 -8.033 1.00 0.00 C ATOM 158 O GLY A 316 7.874 0.611 -7.998 1.00 0.00 O ATOM 0 H GLY A 316 4.279 2.090 -7.559 1.00 0.00 H new ATOM 0 HA2 GLY A 316 5.254 -0.017 -8.336 1.00 0.00 H new ATOM 0 HA3 GLY A 316 5.791 0.785 -9.799 1.00 0.00 H new ATOM 162 N SER A 317 6.917 2.517 -7.451 1.00 0.00 N ATOM 163 CA SER A 317 8.128 2.979 -6.722 1.00 0.00 C ATOM 164 C SER A 317 8.048 2.465 -5.287 1.00 0.00 C ATOM 165 O SER A 317 9.045 2.172 -4.662 1.00 0.00 O ATOM 166 CB SER A 317 8.175 4.508 -6.719 1.00 0.00 C ATOM 167 OG SER A 317 8.164 4.980 -8.060 1.00 0.00 O ATOM 0 H SER A 317 6.135 3.172 -7.451 1.00 0.00 H new ATOM 0 HA SER A 317 9.027 2.600 -7.208 1.00 0.00 H new ATOM 0 HB2 SER A 317 7.321 4.909 -6.173 1.00 0.00 H new ATOM 0 HB3 SER A 317 9.072 4.855 -6.206 1.00 0.00 H new ATOM 0 HG SER A 317 8.192 5.960 -8.062 1.00 0.00 H new ATOM 173 N GLY A 318 6.848 2.344 -4.778 1.00 0.00 N ATOM 174 CA GLY A 318 6.638 1.835 -3.391 1.00 0.00 C ATOM 175 C GLY A 318 7.778 2.260 -2.465 1.00 0.00 C ATOM 176 O GLY A 318 8.083 1.585 -1.503 1.00 0.00 O ATOM 0 H GLY A 318 5.990 2.581 -5.276 1.00 0.00 H new ATOM 0 HA2 GLY A 318 5.692 2.211 -3.003 1.00 0.00 H new ATOM 0 HA3 GLY A 318 6.566 0.748 -3.407 1.00 0.00 H new ATOM 180 N ASN A 319 8.413 3.365 -2.732 1.00 0.00 N ATOM 181 CA ASN A 319 9.519 3.798 -1.848 1.00 0.00 C ATOM 182 C ASN A 319 8.962 4.625 -0.695 1.00 0.00 C ATOM 183 O ASN A 319 9.569 4.724 0.352 1.00 0.00 O ATOM 184 CB ASN A 319 10.502 4.641 -2.655 1.00 0.00 C ATOM 185 CG ASN A 319 9.981 6.075 -2.754 1.00 0.00 C ATOM 186 OD1 ASN A 319 10.274 6.900 -1.911 1.00 0.00 O ATOM 187 ND2 ASN A 319 9.215 6.411 -3.757 1.00 0.00 N ATOM 0 H ASN A 319 8.213 3.981 -3.520 1.00 0.00 H new ATOM 0 HA ASN A 319 10.029 2.923 -1.445 1.00 0.00 H new ATOM 0 HB2 ASN A 319 11.483 4.631 -2.179 1.00 0.00 H new ATOM 0 HB3 ASN A 319 10.627 4.218 -3.652 1.00 0.00 H new ATOM 0 HD21 ASN A 319 8.863 7.365 -3.833 1.00 0.00 H new ATOM 0 HD22 ASN A 319 8.969 5.719 -4.465 1.00 0.00 H new ATOM 194 N ASP A 320 7.805 5.207 -0.873 1.00 0.00 N ATOM 195 CA ASP A 320 7.204 6.025 0.221 1.00 0.00 C ATOM 196 C ASP A 320 6.796 5.100 1.369 1.00 0.00 C ATOM 197 O ASP A 320 5.668 4.658 1.462 1.00 0.00 O ATOM 198 CB ASP A 320 5.975 6.760 -0.312 1.00 0.00 C ATOM 199 CG ASP A 320 6.402 7.757 -1.390 1.00 0.00 C ATOM 200 OD1 ASP A 320 7.587 8.032 -1.478 1.00 0.00 O ATOM 201 OD2 ASP A 320 5.537 8.230 -2.108 1.00 0.00 O ATOM 0 H ASP A 320 7.251 5.151 -1.728 1.00 0.00 H new ATOM 0 HA ASP A 320 7.930 6.754 0.581 1.00 0.00 H new ATOM 0 HB2 ASP A 320 5.262 6.046 -0.724 1.00 0.00 H new ATOM 0 HB3 ASP A 320 5.470 7.282 0.501 1.00 0.00 H new ATOM 206 N GLU A 321 7.723 4.793 2.229 1.00 0.00 N ATOM 207 CA GLU A 321 7.439 3.880 3.372 1.00 0.00 C ATOM 208 C GLU A 321 6.245 4.346 4.205 1.00 0.00 C ATOM 209 O GLU A 321 5.401 3.560 4.589 1.00 0.00 O ATOM 210 CB GLU A 321 8.665 3.824 4.273 1.00 0.00 C ATOM 211 CG GLU A 321 8.379 2.878 5.431 1.00 0.00 C ATOM 212 CD GLU A 321 9.655 2.652 6.243 1.00 0.00 C ATOM 213 OE1 GLU A 321 10.653 3.279 5.927 1.00 0.00 O ATOM 214 OE2 GLU A 321 9.612 1.857 7.168 1.00 0.00 O ATOM 0 H GLU A 321 8.681 5.141 2.189 1.00 0.00 H new ATOM 0 HA GLU A 321 7.200 2.899 2.960 1.00 0.00 H new ATOM 0 HB2 GLU A 321 9.532 3.480 3.710 1.00 0.00 H new ATOM 0 HB3 GLU A 321 8.903 4.819 4.648 1.00 0.00 H new ATOM 0 HG2 GLU A 321 7.600 3.295 6.069 1.00 0.00 H new ATOM 0 HG3 GLU A 321 8.005 1.927 5.052 1.00 0.00 H new ATOM 221 N ASP A 322 6.184 5.600 4.529 1.00 0.00 N ATOM 222 CA ASP A 322 5.070 6.092 5.382 1.00 0.00 C ATOM 223 C ASP A 322 3.739 6.048 4.632 1.00 0.00 C ATOM 224 O ASP A 322 2.687 6.034 5.240 1.00 0.00 O ATOM 225 CB ASP A 322 5.358 7.532 5.805 1.00 0.00 C ATOM 226 CG ASP A 322 6.578 7.560 6.728 1.00 0.00 C ATOM 227 OD1 ASP A 322 6.978 6.500 7.181 1.00 0.00 O ATOM 228 OD2 ASP A 322 7.091 8.642 6.968 1.00 0.00 O ATOM 0 H ASP A 322 6.857 6.310 4.241 1.00 0.00 H new ATOM 0 HA ASP A 322 4.996 5.445 6.256 1.00 0.00 H new ATOM 0 HB2 ASP A 322 5.540 8.151 4.926 1.00 0.00 H new ATOM 0 HB3 ASP A 322 4.492 7.952 6.317 1.00 0.00 H new ATOM 233 N ARG A 323 3.764 6.078 3.329 1.00 0.00 N ATOM 234 CA ARG A 323 2.478 6.098 2.574 1.00 0.00 C ATOM 235 C ARG A 323 2.143 4.761 1.903 1.00 0.00 C ATOM 236 O ARG A 323 1.000 4.530 1.559 1.00 0.00 O ATOM 237 CB ARG A 323 2.568 7.173 1.505 1.00 0.00 C ATOM 238 CG ARG A 323 2.945 8.506 2.156 1.00 0.00 C ATOM 239 CD ARG A 323 1.894 8.883 3.200 1.00 0.00 C ATOM 240 NE ARG A 323 1.900 10.359 3.402 1.00 0.00 N ATOM 241 CZ ARG A 323 1.253 10.883 4.407 1.00 0.00 C ATOM 242 NH1 ARG A 323 0.601 10.114 5.236 1.00 0.00 N ATOM 243 NH2 ARG A 323 1.258 12.175 4.583 1.00 0.00 N ATOM 0 H ARG A 323 4.609 6.089 2.758 1.00 0.00 H new ATOM 0 HA ARG A 323 1.683 6.299 3.292 1.00 0.00 H new ATOM 0 HB2 ARG A 323 3.312 6.897 0.758 1.00 0.00 H new ATOM 0 HB3 ARG A 323 1.614 7.266 0.986 1.00 0.00 H new ATOM 0 HG2 ARG A 323 3.926 8.429 2.625 1.00 0.00 H new ATOM 0 HG3 ARG A 323 3.015 9.286 1.398 1.00 0.00 H new ATOM 0 HD2 ARG A 323 0.907 8.554 2.873 1.00 0.00 H new ATOM 0 HD3 ARG A 323 2.103 8.376 4.142 1.00 0.00 H new ATOM 0 HE ARG A 323 2.410 10.960 2.755 1.00 0.00 H new ATOM 0 HH11 ARG A 323 0.597 9.103 5.098 1.00 0.00 H new ATOM 0 HH12 ARG A 323 0.095 10.524 6.021 1.00 0.00 H new ATOM 0 HH21 ARG A 323 1.768 12.776 3.935 1.00 0.00 H new ATOM 0 HH22 ARG A 323 0.752 12.585 5.368 1.00 0.00 H new ATOM 257 N LEU A 324 3.078 3.878 1.675 1.00 0.00 N ATOM 258 CA LEU A 324 2.676 2.618 0.992 1.00 0.00 C ATOM 259 C LEU A 324 1.937 1.707 1.973 1.00 0.00 C ATOM 260 O LEU A 324 2.502 1.230 2.937 1.00 0.00 O ATOM 261 CB LEU A 324 3.901 1.881 0.456 1.00 0.00 C ATOM 262 CG LEU A 324 3.456 0.948 -0.669 1.00 0.00 C ATOM 263 CD1 LEU A 324 4.668 0.268 -1.293 1.00 0.00 C ATOM 264 CD2 LEU A 324 2.516 -0.110 -0.107 1.00 0.00 C ATOM 0 H LEU A 324 4.064 3.968 1.921 1.00 0.00 H new ATOM 0 HA LEU A 324 2.021 2.876 0.159 1.00 0.00 H new ATOM 0 HB2 LEU A 324 4.639 2.593 0.087 1.00 0.00 H new ATOM 0 HB3 LEU A 324 4.378 1.311 1.253 1.00 0.00 H new ATOM 0 HG LEU A 324 2.941 1.530 -1.433 1.00 0.00 H new ATOM 0 HD11 LEU A 324 4.341 -0.395 -2.094 1.00 0.00 H new ATOM 0 HD12 LEU A 324 5.340 1.024 -1.699 1.00 0.00 H new ATOM 0 HD13 LEU A 324 5.191 -0.312 -0.533 1.00 0.00 H new ATOM 0 HD21 LEU A 324 2.198 -0.777 -0.909 1.00 0.00 H new ATOM 0 HD22 LEU A 324 3.034 -0.686 0.660 1.00 0.00 H new ATOM 0 HD23 LEU A 324 1.643 0.374 0.330 1.00 0.00 H new ATOM 276 N LEU A 325 0.682 1.432 1.712 1.00 0.00 N ATOM 277 CA LEU A 325 -0.083 0.519 2.606 1.00 0.00 C ATOM 278 C LEU A 325 -0.325 -0.789 1.849 1.00 0.00 C ATOM 279 O LEU A 325 -0.768 -0.785 0.717 1.00 0.00 O ATOM 280 CB LEU A 325 -1.435 1.131 3.003 1.00 0.00 C ATOM 281 CG LEU A 325 -1.641 2.485 2.323 1.00 0.00 C ATOM 282 CD1 LEU A 325 -2.067 2.255 0.876 1.00 0.00 C ATOM 283 CD2 LEU A 325 -2.743 3.250 3.051 1.00 0.00 C ATOM 0 H LEU A 325 0.158 1.802 0.919 1.00 0.00 H new ATOM 0 HA LEU A 325 0.489 0.348 3.518 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -2.242 0.453 2.724 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -1.480 1.252 4.085 1.00 0.00 H new ATOM 0 HG LEU A 325 -0.714 3.057 2.352 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -2.216 3.216 0.384 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -1.291 1.696 0.353 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -2.998 1.689 0.856 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -2.894 4.216 2.570 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.670 2.677 3.013 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -2.454 3.403 4.091 1.00 0.00 H new ATOM 295 N LEU A 326 -0.034 -1.908 2.448 1.00 0.00 N ATOM 296 CA LEU A 326 -0.247 -3.200 1.738 1.00 0.00 C ATOM 297 C LEU A 326 -1.628 -3.757 2.082 1.00 0.00 C ATOM 298 O LEU A 326 -1.976 -3.923 3.237 1.00 0.00 O ATOM 299 CB LEU A 326 0.848 -4.189 2.159 1.00 0.00 C ATOM 300 CG LEU A 326 0.474 -5.619 1.741 1.00 0.00 C ATOM 301 CD1 LEU A 326 1.693 -6.323 1.147 1.00 0.00 C ATOM 302 CD2 LEU A 326 -0.005 -6.392 2.972 1.00 0.00 C ATOM 0 H LEU A 326 0.340 -1.985 3.394 1.00 0.00 H new ATOM 0 HA LEU A 326 -0.195 -3.044 0.661 1.00 0.00 H new ATOM 0 HB2 LEU A 326 1.796 -3.907 1.701 1.00 0.00 H new ATOM 0 HB3 LEU A 326 0.990 -4.145 3.239 1.00 0.00 H new ATOM 0 HG LEU A 326 -0.318 -5.581 0.993 1.00 0.00 H new ATOM 0 HD11 LEU A 326 1.420 -7.337 0.853 1.00 0.00 H new ATOM 0 HD12 LEU A 326 2.041 -5.773 0.273 1.00 0.00 H new ATOM 0 HD13 LEU A 326 2.489 -6.363 1.891 1.00 0.00 H new ATOM 0 HD21 LEU A 326 -0.272 -7.408 2.682 1.00 0.00 H new ATOM 0 HD22 LEU A 326 0.792 -6.424 3.714 1.00 0.00 H new ATOM 0 HD23 LEU A 326 -0.877 -5.895 3.397 1.00 0.00 H new ATOM 314 N CYS A 327 -2.414 -4.048 1.070 1.00 0.00 N ATOM 315 CA CYS A 327 -3.779 -4.603 1.300 1.00 0.00 C ATOM 316 C CYS A 327 -3.661 -6.110 1.494 1.00 0.00 C ATOM 317 O CYS A 327 -3.167 -6.824 0.642 1.00 0.00 O ATOM 318 CB CYS A 327 -4.642 -4.295 0.073 1.00 0.00 C ATOM 319 SG CYS A 327 -5.992 -5.507 -0.098 1.00 0.00 S ATOM 0 H CYS A 327 -2.162 -3.922 0.090 1.00 0.00 H new ATOM 0 HA CYS A 327 -4.237 -4.159 2.184 1.00 0.00 H new ATOM 0 HB2 CYS A 327 -5.058 -3.291 0.160 1.00 0.00 H new ATOM 0 HB3 CYS A 327 -4.023 -4.307 -0.824 1.00 0.00 H new ATOM 0 HG CYS A 327 -6.860 -5.327 0.853 1.00 0.00 H new ATOM 324 N ASP A 328 -4.104 -6.590 2.618 1.00 0.00 N ATOM 325 CA ASP A 328 -4.020 -8.047 2.908 1.00 0.00 C ATOM 326 C ASP A 328 -5.136 -8.800 2.184 1.00 0.00 C ATOM 327 O ASP A 328 -4.969 -9.929 1.767 1.00 0.00 O ATOM 328 CB ASP A 328 -4.156 -8.267 4.415 1.00 0.00 C ATOM 329 CG ASP A 328 -2.953 -7.655 5.135 1.00 0.00 C ATOM 330 OD1 ASP A 328 -1.956 -7.405 4.479 1.00 0.00 O ATOM 331 OD2 ASP A 328 -3.049 -7.448 6.334 1.00 0.00 O ATOM 0 H ASP A 328 -4.526 -6.029 3.358 1.00 0.00 H new ATOM 0 HA ASP A 328 -3.058 -8.423 2.560 1.00 0.00 H new ATOM 0 HB2 ASP A 328 -5.078 -7.813 4.777 1.00 0.00 H new ATOM 0 HB3 ASP A 328 -4.219 -9.333 4.633 1.00 0.00 H new ATOM 336 N GLY A 329 -6.283 -8.196 2.054 1.00 0.00 N ATOM 337 CA GLY A 329 -7.416 -8.889 1.384 1.00 0.00 C ATOM 338 C GLY A 329 -7.045 -9.256 -0.050 1.00 0.00 C ATOM 339 O GLY A 329 -7.092 -10.407 -0.436 1.00 0.00 O ATOM 0 H GLY A 329 -6.485 -7.252 2.383 1.00 0.00 H new ATOM 0 HA2 GLY A 329 -7.679 -9.789 1.940 1.00 0.00 H new ATOM 0 HA3 GLY A 329 -8.296 -8.245 1.385 1.00 0.00 H new ATOM 343 N CYS A 330 -6.697 -8.291 -0.853 1.00 0.00 N ATOM 344 CA CYS A 330 -6.349 -8.602 -2.264 1.00 0.00 C ATOM 345 C CYS A 330 -5.217 -7.695 -2.769 1.00 0.00 C ATOM 346 O CYS A 330 -4.121 -8.150 -3.030 1.00 0.00 O ATOM 347 CB CYS A 330 -7.600 -8.451 -3.136 1.00 0.00 C ATOM 348 SG CYS A 330 -8.088 -6.714 -3.288 1.00 0.00 S ATOM 0 H CYS A 330 -6.639 -7.306 -0.594 1.00 0.00 H new ATOM 0 HA CYS A 330 -5.990 -9.630 -2.323 1.00 0.00 H new ATOM 0 HB2 CYS A 330 -7.408 -8.865 -4.126 1.00 0.00 H new ATOM 0 HB3 CYS A 330 -8.419 -9.025 -2.703 1.00 0.00 H new ATOM 0 HG CYS A 330 -9.149 -6.625 -4.034 1.00 0.00 H new ATOM 353 N ASP A 331 -5.469 -6.423 -2.919 1.00 0.00 N ATOM 354 CA ASP A 331 -4.415 -5.504 -3.416 1.00 0.00 C ATOM 355 C ASP A 331 -3.098 -5.816 -2.714 1.00 0.00 C ATOM 356 O ASP A 331 -3.069 -6.252 -1.582 1.00 0.00 O ATOM 357 CB ASP A 331 -4.830 -4.058 -3.137 1.00 0.00 C ATOM 358 CG ASP A 331 -5.496 -3.442 -4.373 1.00 0.00 C ATOM 359 OD1 ASP A 331 -5.751 -4.170 -5.319 1.00 0.00 O ATOM 360 OD2 ASP A 331 -5.750 -2.248 -4.347 1.00 0.00 O ATOM 0 H ASP A 331 -6.366 -5.982 -2.716 1.00 0.00 H new ATOM 0 HA ASP A 331 -4.286 -5.637 -4.490 1.00 0.00 H new ATOM 0 HB2 ASP A 331 -5.519 -4.028 -2.293 1.00 0.00 H new ATOM 0 HB3 ASP A 331 -3.956 -3.470 -2.857 1.00 0.00 H new ATOM 365 N ASP A 332 -2.011 -5.621 -3.395 1.00 0.00 N ATOM 366 CA ASP A 332 -0.687 -5.925 -2.794 1.00 0.00 C ATOM 367 C ASP A 332 -0.079 -4.672 -2.169 1.00 0.00 C ATOM 368 O ASP A 332 0.114 -4.600 -0.973 1.00 0.00 O ATOM 369 CB ASP A 332 0.247 -6.447 -3.888 1.00 0.00 C ATOM 370 CG ASP A 332 0.558 -7.926 -3.641 1.00 0.00 C ATOM 371 OD1 ASP A 332 0.752 -8.288 -2.492 1.00 0.00 O ATOM 372 OD2 ASP A 332 0.601 -8.670 -4.606 1.00 0.00 O ATOM 0 H ASP A 332 -1.981 -5.262 -4.349 1.00 0.00 H new ATOM 0 HA ASP A 332 -0.816 -6.676 -2.015 1.00 0.00 H new ATOM 0 HB2 ASP A 332 -0.218 -6.322 -4.866 1.00 0.00 H new ATOM 0 HB3 ASP A 332 1.171 -5.868 -3.897 1.00 0.00 H new ATOM 377 N SER A 333 0.237 -3.685 -2.961 1.00 0.00 N ATOM 378 CA SER A 333 0.854 -2.457 -2.397 1.00 0.00 C ATOM 379 C SER A 333 0.198 -1.214 -2.996 1.00 0.00 C ATOM 380 O SER A 333 -0.051 -1.140 -4.182 1.00 0.00 O ATOM 381 CB SER A 333 2.342 -2.474 -2.726 1.00 0.00 C ATOM 382 OG SER A 333 2.552 -3.273 -3.882 1.00 0.00 O ATOM 0 H SER A 333 0.094 -3.678 -3.971 1.00 0.00 H new ATOM 0 HA SER A 333 0.710 -2.431 -1.317 1.00 0.00 H new ATOM 0 HB2 SER A 333 2.701 -1.459 -2.900 1.00 0.00 H new ATOM 0 HB3 SER A 333 2.909 -2.873 -1.885 1.00 0.00 H new ATOM 0 HG SER A 333 2.430 -2.725 -4.685 1.00 0.00 H new ATOM 388 N TYR A 334 -0.089 -0.235 -2.178 1.00 0.00 N ATOM 389 CA TYR A 334 -0.736 1.001 -2.694 1.00 0.00 C ATOM 390 C TYR A 334 -0.337 2.199 -1.829 1.00 0.00 C ATOM 391 O TYR A 334 0.091 2.047 -0.705 1.00 0.00 O ATOM 392 CB TYR A 334 -2.262 0.839 -2.640 1.00 0.00 C ATOM 393 CG TYR A 334 -2.749 0.030 -3.822 1.00 0.00 C ATOM 394 CD1 TYR A 334 -2.639 -1.367 -3.816 1.00 0.00 C ATOM 395 CD2 TYR A 334 -3.312 0.682 -4.924 1.00 0.00 C ATOM 396 CE1 TYR A 334 -3.090 -2.109 -4.916 1.00 0.00 C ATOM 397 CE2 TYR A 334 -3.765 -0.061 -6.022 1.00 0.00 C ATOM 398 CZ TYR A 334 -3.653 -1.455 -6.017 1.00 0.00 C ATOM 399 OH TYR A 334 -4.097 -2.187 -7.100 1.00 0.00 O ATOM 0 H TYR A 334 0.098 -0.241 -1.175 1.00 0.00 H new ATOM 0 HA TYR A 334 -0.413 1.168 -3.721 1.00 0.00 H new ATOM 0 HB2 TYR A 334 -2.549 0.346 -1.711 1.00 0.00 H new ATOM 0 HB3 TYR A 334 -2.738 1.819 -2.641 1.00 0.00 H new ATOM 0 HD1 TYR A 334 -2.207 -1.871 -2.964 1.00 0.00 H new ATOM 0 HD2 TYR A 334 -3.398 1.759 -4.928 1.00 0.00 H new ATOM 0 HE1 TYR A 334 -3.003 -3.185 -4.914 1.00 0.00 H new ATOM 0 HE2 TYR A 334 -4.201 0.443 -6.872 1.00 0.00 H new ATOM 0 HH TYR A 334 -4.564 -2.988 -6.784 1.00 0.00 H new ATOM 409 N HIS A 335 -0.500 3.392 -2.337 1.00 0.00 N ATOM 410 CA HIS A 335 -0.167 4.604 -1.541 1.00 0.00 C ATOM 411 C HIS A 335 -1.470 5.223 -1.041 1.00 0.00 C ATOM 412 O HIS A 335 -2.491 5.147 -1.696 1.00 0.00 O ATOM 413 CB HIS A 335 0.527 5.635 -2.425 1.00 0.00 C ATOM 414 CG HIS A 335 1.978 5.300 -2.611 1.00 0.00 C ATOM 415 ND1 HIS A 335 2.540 5.141 -3.873 1.00 0.00 N ATOM 416 CD2 HIS A 335 2.995 5.088 -1.713 1.00 0.00 C ATOM 417 CE1 HIS A 335 3.840 4.838 -3.694 1.00 0.00 C ATOM 418 NE2 HIS A 335 4.163 4.796 -2.400 1.00 0.00 N ATOM 0 H HIS A 335 -0.852 3.577 -3.276 1.00 0.00 H new ATOM 0 HA HIS A 335 0.486 4.324 -0.715 1.00 0.00 H new ATOM 0 HB2 HIS A 335 0.033 5.677 -3.396 1.00 0.00 H new ATOM 0 HB3 HIS A 335 0.434 6.624 -1.977 1.00 0.00 H new ATOM 0 HD1 HIS A 335 2.058 5.236 -4.767 1.00 0.00 H new ATOM 0 HD2 HIS A 335 2.900 5.141 -0.639 1.00 0.00 H new ATOM 0 HE1 HIS A 335 4.536 4.652 -4.499 1.00 0.00 H new ATOM 426 N THR A 336 -1.452 5.845 0.100 1.00 0.00 N ATOM 427 CA THR A 336 -2.701 6.471 0.611 1.00 0.00 C ATOM 428 C THR A 336 -3.231 7.469 -0.426 1.00 0.00 C ATOM 429 O THR A 336 -4.423 7.665 -0.556 1.00 0.00 O ATOM 430 CB THR A 336 -2.413 7.204 1.928 1.00 0.00 C ATOM 431 OG1 THR A 336 -3.637 7.636 2.502 1.00 0.00 O ATOM 432 CG2 THR A 336 -1.516 8.419 1.675 1.00 0.00 C ATOM 0 H THR A 336 -0.633 5.948 0.699 1.00 0.00 H new ATOM 0 HA THR A 336 -3.447 5.696 0.788 1.00 0.00 H new ATOM 0 HB THR A 336 -1.903 6.522 2.608 1.00 0.00 H new ATOM 0 HG1 THR A 336 -3.458 8.329 3.172 1.00 0.00 H new ATOM 0 HG21 THR A 336 -1.320 8.929 2.618 1.00 0.00 H new ATOM 0 HG22 THR A 336 -0.573 8.090 1.237 1.00 0.00 H new ATOM 0 HG23 THR A 336 -2.015 9.103 0.989 1.00 0.00 H new ATOM 440 N PHE A 337 -2.355 8.121 -1.150 1.00 0.00 N ATOM 441 CA PHE A 337 -2.814 9.122 -2.153 1.00 0.00 C ATOM 442 C PHE A 337 -3.132 8.466 -3.501 1.00 0.00 C ATOM 443 O PHE A 337 -3.808 9.045 -4.328 1.00 0.00 O ATOM 444 CB PHE A 337 -1.729 10.185 -2.343 1.00 0.00 C ATOM 445 CG PHE A 337 -0.377 9.527 -2.506 1.00 0.00 C ATOM 446 CD1 PHE A 337 0.054 9.105 -3.771 1.00 0.00 C ATOM 447 CD2 PHE A 337 0.449 9.347 -1.390 1.00 0.00 C ATOM 448 CE1 PHE A 337 1.313 8.502 -3.915 1.00 0.00 C ATOM 449 CE2 PHE A 337 1.705 8.745 -1.536 1.00 0.00 C ATOM 450 CZ PHE A 337 2.135 8.322 -2.798 1.00 0.00 C ATOM 0 H PHE A 337 -1.344 8.001 -1.088 1.00 0.00 H new ATOM 0 HA PHE A 337 -3.729 9.581 -1.779 1.00 0.00 H new ATOM 0 HB2 PHE A 337 -1.954 10.792 -3.220 1.00 0.00 H new ATOM 0 HB3 PHE A 337 -1.714 10.857 -1.485 1.00 0.00 H new ATOM 0 HD1 PHE A 337 -0.581 9.244 -4.633 1.00 0.00 H new ATOM 0 HD2 PHE A 337 0.117 9.673 -0.415 1.00 0.00 H new ATOM 0 HE1 PHE A 337 1.647 8.177 -4.889 1.00 0.00 H new ATOM 0 HE2 PHE A 337 2.341 8.607 -0.674 1.00 0.00 H new ATOM 0 HZ PHE A 337 3.103 7.856 -2.910 1.00 0.00 H new ATOM 460 N CYS A 338 -2.656 7.280 -3.745 1.00 0.00 N ATOM 461 CA CYS A 338 -2.943 6.629 -5.051 1.00 0.00 C ATOM 462 C CYS A 338 -4.260 5.859 -4.970 1.00 0.00 C ATOM 463 O CYS A 338 -4.699 5.253 -5.927 1.00 0.00 O ATOM 464 CB CYS A 338 -1.813 5.668 -5.385 1.00 0.00 C ATOM 465 SG CYS A 338 -0.297 6.606 -5.664 1.00 0.00 S ATOM 0 H CYS A 338 -2.083 6.735 -3.101 1.00 0.00 H new ATOM 0 HA CYS A 338 -3.024 7.390 -5.827 1.00 0.00 H new ATOM 0 HB2 CYS A 338 -1.671 4.958 -4.570 1.00 0.00 H new ATOM 0 HB3 CYS A 338 -2.064 5.088 -6.273 1.00 0.00 H new ATOM 0 HG CYS A 338 0.031 7.235 -4.574 1.00 0.00 H new ATOM 470 N LEU A 339 -4.883 5.863 -3.828 1.00 0.00 N ATOM 471 CA LEU A 339 -6.158 5.117 -3.672 1.00 0.00 C ATOM 472 C LEU A 339 -7.357 6.054 -3.857 1.00 0.00 C ATOM 473 O LEU A 339 -7.758 6.373 -4.959 1.00 0.00 O ATOM 474 CB LEU A 339 -6.181 4.512 -2.267 1.00 0.00 C ATOM 475 CG LEU A 339 -5.498 3.150 -2.307 1.00 0.00 C ATOM 476 CD1 LEU A 339 -4.798 2.900 -0.978 1.00 0.00 C ATOM 477 CD2 LEU A 339 -6.543 2.066 -2.539 1.00 0.00 C ATOM 0 H LEU A 339 -4.563 6.353 -2.993 1.00 0.00 H new ATOM 0 HA LEU A 339 -6.225 4.334 -4.427 1.00 0.00 H new ATOM 0 HB2 LEU A 339 -5.670 5.170 -1.564 1.00 0.00 H new ATOM 0 HB3 LEU A 339 -7.208 4.409 -1.917 1.00 0.00 H new ATOM 0 HG LEU A 339 -4.768 3.131 -3.116 1.00 0.00 H new ATOM 0 HD11 LEU A 339 -4.308 1.927 -1.002 1.00 0.00 H new ATOM 0 HD12 LEU A 339 -4.053 3.677 -0.807 1.00 0.00 H new ATOM 0 HD13 LEU A 339 -5.531 2.917 -0.172 1.00 0.00 H new ATOM 0 HD21 LEU A 339 -6.056 1.091 -2.568 1.00 0.00 H new ATOM 0 HD22 LEU A 339 -7.272 2.084 -1.729 1.00 0.00 H new ATOM 0 HD23 LEU A 339 -7.050 2.246 -3.487 1.00 0.00 H new ATOM 489 N ILE A 340 -7.909 6.501 -2.772 1.00 0.00 N ATOM 490 CA ILE A 340 -9.070 7.429 -2.808 1.00 0.00 C ATOM 491 C ILE A 340 -8.660 8.613 -1.928 1.00 0.00 C ATOM 492 O ILE A 340 -7.595 8.549 -1.350 1.00 0.00 O ATOM 493 CB ILE A 340 -10.310 6.682 -2.268 1.00 0.00 C ATOM 494 CG1 ILE A 340 -10.536 6.985 -0.775 1.00 0.00 C ATOM 495 CG2 ILE A 340 -10.109 5.174 -2.455 1.00 0.00 C ATOM 496 CD1 ILE A 340 -9.300 6.597 0.041 1.00 0.00 C ATOM 0 H ILE A 340 -7.596 6.256 -1.833 1.00 0.00 H new ATOM 0 HA ILE A 340 -9.329 7.781 -3.807 1.00 0.00 H new ATOM 0 HB ILE A 340 -11.186 7.020 -2.822 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -10.750 8.045 -0.641 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -11.405 6.436 -0.413 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -10.981 4.641 -2.076 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -9.981 4.953 -3.515 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -9.222 4.855 -1.908 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -9.475 6.817 1.094 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -9.104 5.531 -0.079 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -8.439 7.166 -0.310 1.00 0.00 H new ATOM 508 N PRO A 341 -9.432 9.684 -1.814 1.00 0.00 N ATOM 509 CA PRO A 341 -9.040 10.842 -0.976 1.00 0.00 C ATOM 510 C PRO A 341 -8.020 10.414 0.096 1.00 0.00 C ATOM 511 O PRO A 341 -8.335 9.632 0.970 1.00 0.00 O ATOM 512 CB PRO A 341 -10.380 11.247 -0.374 1.00 0.00 C ATOM 513 CG PRO A 341 -11.394 10.936 -1.445 1.00 0.00 C ATOM 514 CD PRO A 341 -10.736 9.952 -2.434 1.00 0.00 C ATOM 0 HA PRO A 341 -8.548 11.653 -1.513 1.00 0.00 H new ATOM 0 HB2 PRO A 341 -10.587 10.691 0.540 1.00 0.00 H new ATOM 0 HB3 PRO A 341 -10.393 12.305 -0.113 1.00 0.00 H new ATOM 0 HG2 PRO A 341 -12.291 10.498 -1.008 1.00 0.00 H new ATOM 0 HG3 PRO A 341 -11.702 11.847 -1.958 1.00 0.00 H new ATOM 0 HD2 PRO A 341 -11.324 9.041 -2.548 1.00 0.00 H new ATOM 0 HD3 PRO A 341 -10.629 10.389 -3.427 1.00 0.00 H new ATOM 522 N PRO A 342 -6.781 10.848 -0.020 1.00 0.00 N ATOM 523 CA PRO A 342 -5.690 10.417 0.892 1.00 0.00 C ATOM 524 C PRO A 342 -6.138 10.130 2.320 1.00 0.00 C ATOM 525 O PRO A 342 -6.854 10.891 2.940 1.00 0.00 O ATOM 526 CB PRO A 342 -4.712 11.580 0.846 1.00 0.00 C ATOM 527 CG PRO A 342 -4.860 12.164 -0.523 1.00 0.00 C ATOM 528 CD PRO A 342 -6.270 11.811 -1.016 1.00 0.00 C ATOM 0 HA PRO A 342 -5.267 9.465 0.570 1.00 0.00 H new ATOM 0 HB2 PRO A 342 -4.941 12.317 1.615 1.00 0.00 H new ATOM 0 HB3 PRO A 342 -3.691 11.243 1.022 1.00 0.00 H new ATOM 0 HG2 PRO A 342 -4.721 13.245 -0.498 1.00 0.00 H new ATOM 0 HG3 PRO A 342 -4.104 11.761 -1.197 1.00 0.00 H new ATOM 0 HD2 PRO A 342 -6.903 12.696 -1.073 1.00 0.00 H new ATOM 0 HD3 PRO A 342 -6.243 11.373 -2.014 1.00 0.00 H new ATOM 536 N LEU A 343 -5.696 9.016 2.838 1.00 0.00 N ATOM 537 CA LEU A 343 -6.050 8.622 4.224 1.00 0.00 C ATOM 538 C LEU A 343 -5.243 9.472 5.203 1.00 0.00 C ATOM 539 O LEU A 343 -4.207 10.007 4.863 1.00 0.00 O ATOM 540 CB LEU A 343 -5.696 7.147 4.410 1.00 0.00 C ATOM 541 CG LEU A 343 -6.209 6.359 3.203 1.00 0.00 C ATOM 542 CD1 LEU A 343 -5.924 4.869 3.390 1.00 0.00 C ATOM 543 CD2 LEU A 343 -7.713 6.579 3.061 1.00 0.00 C ATOM 0 H LEU A 343 -5.095 8.354 2.348 1.00 0.00 H new ATOM 0 HA LEU A 343 -7.114 8.774 4.407 1.00 0.00 H new ATOM 0 HB2 LEU A 343 -4.617 7.028 4.507 1.00 0.00 H new ATOM 0 HB3 LEU A 343 -6.143 6.765 5.328 1.00 0.00 H new ATOM 0 HG LEU A 343 -5.700 6.706 2.304 1.00 0.00 H new ATOM 0 HD11 LEU A 343 -6.293 4.317 2.526 1.00 0.00 H new ATOM 0 HD12 LEU A 343 -4.850 4.714 3.488 1.00 0.00 H new ATOM 0 HD13 LEU A 343 -6.426 4.513 4.290 1.00 0.00 H new ATOM 0 HD21 LEU A 343 -8.083 6.019 2.202 1.00 0.00 H new ATOM 0 HD22 LEU A 343 -8.218 6.234 3.963 1.00 0.00 H new ATOM 0 HD23 LEU A 343 -7.913 7.641 2.916 1.00 0.00 H new ATOM 555 N HIS A 344 -5.703 9.611 6.415 1.00 0.00 N ATOM 556 CA HIS A 344 -4.948 10.433 7.398 1.00 0.00 C ATOM 557 C HIS A 344 -3.568 9.816 7.614 1.00 0.00 C ATOM 558 O HIS A 344 -2.574 10.509 7.704 1.00 0.00 O ATOM 559 CB HIS A 344 -5.701 10.475 8.726 1.00 0.00 C ATOM 560 CG HIS A 344 -4.817 11.092 9.774 1.00 0.00 C ATOM 561 ND1 HIS A 344 -3.947 12.134 9.484 1.00 0.00 N ATOM 562 CD2 HIS A 344 -4.644 10.818 11.109 1.00 0.00 C ATOM 563 CE1 HIS A 344 -3.296 12.444 10.620 1.00 0.00 C ATOM 564 NE2 HIS A 344 -3.685 11.673 11.636 1.00 0.00 N ATOM 0 H HIS A 344 -6.565 9.193 6.765 1.00 0.00 H new ATOM 0 HA HIS A 344 -4.842 11.448 7.016 1.00 0.00 H new ATOM 0 HB2 HIS A 344 -6.618 11.054 8.620 1.00 0.00 H new ATOM 0 HB3 HIS A 344 -5.992 9.468 9.025 1.00 0.00 H new ATOM 0 HD2 HIS A 344 -5.172 10.056 11.663 1.00 0.00 H new ATOM 0 HE1 HIS A 344 -2.550 13.221 10.699 1.00 0.00 H new ATOM 0 HE2 HIS A 344 -3.349 11.705 12.598 1.00 0.00 H new ATOM 573 N ASP A 345 -3.499 8.521 7.690 1.00 0.00 N ATOM 574 CA ASP A 345 -2.183 7.858 7.889 1.00 0.00 C ATOM 575 C ASP A 345 -2.295 6.391 7.482 1.00 0.00 C ATOM 576 O ASP A 345 -3.362 5.906 7.167 1.00 0.00 O ATOM 577 CB ASP A 345 -1.771 7.948 9.358 1.00 0.00 C ATOM 578 CG ASP A 345 -0.268 7.692 9.482 1.00 0.00 C ATOM 579 OD1 ASP A 345 0.378 7.564 8.455 1.00 0.00 O ATOM 580 OD2 ASP A 345 0.213 7.632 10.602 1.00 0.00 O ATOM 0 H ASP A 345 -4.298 7.890 7.623 1.00 0.00 H new ATOM 0 HA ASP A 345 -1.431 8.356 7.277 1.00 0.00 H new ATOM 0 HB2 ASP A 345 -2.017 8.932 9.756 1.00 0.00 H new ATOM 0 HB3 ASP A 345 -2.325 7.218 9.948 1.00 0.00 H new ATOM 585 N VAL A 346 -1.203 5.682 7.487 1.00 0.00 N ATOM 586 CA VAL A 346 -1.248 4.242 7.101 1.00 0.00 C ATOM 587 C VAL A 346 -1.878 3.422 8.244 1.00 0.00 C ATOM 588 O VAL A 346 -1.319 3.343 9.320 1.00 0.00 O ATOM 589 CB VAL A 346 0.178 3.745 6.857 1.00 0.00 C ATOM 590 CG1 VAL A 346 1.144 4.465 7.802 1.00 0.00 C ATOM 591 CG2 VAL A 346 0.240 2.240 7.119 1.00 0.00 C ATOM 0 H VAL A 346 -0.280 6.035 7.741 1.00 0.00 H new ATOM 0 HA VAL A 346 -1.844 4.125 6.196 1.00 0.00 H new ATOM 0 HB VAL A 346 0.462 3.951 5.825 1.00 0.00 H new ATOM 0 HG11 VAL A 346 2.159 4.109 7.626 1.00 0.00 H new ATOM 0 HG12 VAL A 346 1.099 5.539 7.619 1.00 0.00 H new ATOM 0 HG13 VAL A 346 0.862 4.261 8.835 1.00 0.00 H new ATOM 0 HG21 VAL A 346 1.255 1.882 6.946 1.00 0.00 H new ATOM 0 HG22 VAL A 346 -0.045 2.038 8.152 1.00 0.00 H new ATOM 0 HG23 VAL A 346 -0.446 1.725 6.446 1.00 0.00 H new ATOM 601 N PRO A 347 -3.026 2.810 8.027 1.00 0.00 N ATOM 602 CA PRO A 347 -3.703 1.989 9.081 1.00 0.00 C ATOM 603 C PRO A 347 -2.743 1.008 9.767 1.00 0.00 C ATOM 604 O PRO A 347 -1.749 0.595 9.202 1.00 0.00 O ATOM 605 CB PRO A 347 -4.788 1.238 8.314 1.00 0.00 C ATOM 606 CG PRO A 347 -5.106 2.106 7.142 1.00 0.00 C ATOM 607 CD PRO A 347 -3.811 2.829 6.778 1.00 0.00 C ATOM 0 HA PRO A 347 -4.093 2.609 9.888 1.00 0.00 H new ATOM 0 HB2 PRO A 347 -4.438 0.257 7.994 1.00 0.00 H new ATOM 0 HB3 PRO A 347 -5.669 1.075 8.935 1.00 0.00 H new ATOM 0 HG2 PRO A 347 -5.467 1.510 6.304 1.00 0.00 H new ATOM 0 HG3 PRO A 347 -5.893 2.819 7.389 1.00 0.00 H new ATOM 0 HD2 PRO A 347 -3.285 2.322 5.969 1.00 0.00 H new ATOM 0 HD3 PRO A 347 -4.004 3.848 6.444 1.00 0.00 H new ATOM 615 N LYS A 348 -3.028 0.653 10.992 1.00 0.00 N ATOM 616 CA LYS A 348 -2.135 -0.271 11.747 1.00 0.00 C ATOM 617 C LYS A 348 -2.357 -1.728 11.325 1.00 0.00 C ATOM 618 O LYS A 348 -2.153 -2.638 12.105 1.00 0.00 O ATOM 619 CB LYS A 348 -2.425 -0.130 13.240 1.00 0.00 C ATOM 620 CG LYS A 348 -2.069 1.287 13.698 1.00 0.00 C ATOM 621 CD LYS A 348 -2.249 1.394 15.213 1.00 0.00 C ATOM 622 CE LYS A 348 -2.007 2.838 15.653 1.00 0.00 C ATOM 623 NZ LYS A 348 -1.255 3.564 14.591 1.00 0.00 N ATOM 0 H LYS A 348 -3.851 0.968 11.506 1.00 0.00 H new ATOM 0 HA LYS A 348 -1.100 -0.007 11.530 1.00 0.00 H new ATOM 0 HB2 LYS A 348 -3.477 -0.334 13.438 1.00 0.00 H new ATOM 0 HB3 LYS A 348 -1.847 -0.862 13.804 1.00 0.00 H new ATOM 0 HG2 LYS A 348 -1.040 1.521 13.426 1.00 0.00 H new ATOM 0 HG3 LYS A 348 -2.705 2.014 13.193 1.00 0.00 H new ATOM 0 HD2 LYS A 348 -3.254 1.080 15.494 1.00 0.00 H new ATOM 0 HD3 LYS A 348 -1.553 0.726 15.721 1.00 0.00 H new ATOM 0 HE2 LYS A 348 -2.958 3.335 15.844 1.00 0.00 H new ATOM 0 HE3 LYS A 348 -1.445 2.855 16.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 348 -0.988 4.507 14.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 348 -0.397 3.029 14.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 348 -1.854 3.663 13.747 1.00 0.00 H new ATOM 637 N GLY A 349 -2.757 -1.968 10.105 1.00 0.00 N ATOM 638 CA GLY A 349 -2.968 -3.375 9.656 1.00 0.00 C ATOM 639 C GLY A 349 -4.461 -3.707 9.612 1.00 0.00 C ATOM 640 O GLY A 349 -4.844 -4.813 9.292 1.00 0.00 O ATOM 0 H GLY A 349 -2.946 -1.254 9.402 1.00 0.00 H new ATOM 0 HA2 GLY A 349 -2.529 -3.517 8.669 1.00 0.00 H new ATOM 0 HA3 GLY A 349 -2.457 -4.059 10.334 1.00 0.00 H new ATOM 644 N ASP A 350 -5.308 -2.764 9.928 1.00 0.00 N ATOM 645 CA ASP A 350 -6.774 -3.037 9.900 1.00 0.00 C ATOM 646 C ASP A 350 -7.417 -2.266 8.747 1.00 0.00 C ATOM 647 O ASP A 350 -8.168 -1.333 8.952 1.00 0.00 O ATOM 648 CB ASP A 350 -7.400 -2.585 11.223 1.00 0.00 C ATOM 649 CG ASP A 350 -8.874 -2.993 11.256 1.00 0.00 C ATOM 650 OD1 ASP A 350 -9.301 -3.675 10.339 1.00 0.00 O ATOM 651 OD2 ASP A 350 -9.551 -2.614 12.198 1.00 0.00 O ATOM 0 H ASP A 350 -5.048 -1.817 10.204 1.00 0.00 H new ATOM 0 HA ASP A 350 -6.941 -4.105 9.761 1.00 0.00 H new ATOM 0 HB2 ASP A 350 -6.868 -3.035 12.062 1.00 0.00 H new ATOM 0 HB3 ASP A 350 -7.308 -1.504 11.330 1.00 0.00 H new ATOM 656 N TRP A 351 -7.126 -2.647 7.533 1.00 0.00 N ATOM 657 CA TRP A 351 -7.720 -1.931 6.367 1.00 0.00 C ATOM 658 C TRP A 351 -7.495 -2.734 5.089 1.00 0.00 C ATOM 659 O TRP A 351 -6.530 -3.461 4.959 1.00 0.00 O ATOM 660 CB TRP A 351 -7.046 -0.573 6.218 1.00 0.00 C ATOM 661 CG TRP A 351 -7.094 -0.135 4.786 1.00 0.00 C ATOM 662 CD1 TRP A 351 -8.021 0.692 4.251 1.00 0.00 C ATOM 663 CD2 TRP A 351 -6.181 -0.478 3.704 1.00 0.00 C ATOM 664 NE1 TRP A 351 -7.732 0.878 2.909 1.00 0.00 N ATOM 665 CE2 TRP A 351 -6.605 0.178 2.526 1.00 0.00 C ATOM 666 CE3 TRP A 351 -5.038 -1.287 3.635 1.00 0.00 C ATOM 667 CZ2 TRP A 351 -5.911 0.032 1.321 1.00 0.00 C ATOM 668 CZ3 TRP A 351 -4.339 -1.432 2.428 1.00 0.00 C ATOM 669 CH2 TRP A 351 -4.774 -0.773 1.274 1.00 0.00 C ATOM 0 H TRP A 351 -6.504 -3.421 7.298 1.00 0.00 H new ATOM 0 HA TRP A 351 -8.790 -1.807 6.533 1.00 0.00 H new ATOM 0 HB2 TRP A 351 -7.545 0.162 6.849 1.00 0.00 H new ATOM 0 HB3 TRP A 351 -6.011 -0.632 6.555 1.00 0.00 H new ATOM 0 HD1 TRP A 351 -8.850 1.135 4.783 1.00 0.00 H new ATOM 0 HE1 TRP A 351 -8.284 1.461 2.280 1.00 0.00 H new ATOM 0 HE3 TRP A 351 -4.693 -1.803 4.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 351 -6.254 0.540 0.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 351 -3.459 -2.057 2.389 1.00 0.00 H new ATOM 0 HH2 TRP A 351 -4.230 -0.888 0.348 1.00 0.00 H new ATOM 680 N ARG A 352 -8.371 -2.590 4.138 1.00 0.00 N ATOM 681 CA ARG A 352 -8.205 -3.321 2.858 1.00 0.00 C ATOM 682 C ARG A 352 -8.534 -2.357 1.713 1.00 0.00 C ATOM 683 O ARG A 352 -9.292 -1.423 1.885 1.00 0.00 O ATOM 684 CB ARG A 352 -9.149 -4.523 2.831 1.00 0.00 C ATOM 685 CG ARG A 352 -8.960 -5.348 4.105 1.00 0.00 C ATOM 686 CD ARG A 352 -9.668 -6.695 3.948 1.00 0.00 C ATOM 687 NE ARG A 352 -11.037 -6.478 3.401 1.00 0.00 N ATOM 688 CZ ARG A 352 -11.973 -5.977 4.160 1.00 0.00 C ATOM 689 NH1 ARG A 352 -11.712 -5.667 5.401 1.00 0.00 N ATOM 690 NH2 ARG A 352 -13.172 -5.786 3.678 1.00 0.00 N ATOM 0 H ARG A 352 -9.198 -1.995 4.194 1.00 0.00 H new ATOM 0 HA ARG A 352 -7.183 -3.684 2.752 1.00 0.00 H new ATOM 0 HB2 ARG A 352 -10.183 -4.186 2.753 1.00 0.00 H new ATOM 0 HB3 ARG A 352 -8.948 -5.138 1.954 1.00 0.00 H new ATOM 0 HG2 ARG A 352 -7.898 -5.503 4.297 1.00 0.00 H new ATOM 0 HG3 ARG A 352 -9.364 -4.810 4.963 1.00 0.00 H new ATOM 0 HD2 ARG A 352 -9.097 -7.342 3.282 1.00 0.00 H new ATOM 0 HD3 ARG A 352 -9.726 -7.201 4.911 1.00 0.00 H new ATOM 0 HE ARG A 352 -11.243 -6.721 2.432 1.00 0.00 H new ATOM 0 HH11 ARG A 352 -10.776 -5.816 5.778 1.00 0.00 H new ATOM 0 HH12 ARG A 352 -12.444 -5.275 5.994 1.00 0.00 H new ATOM 0 HH21 ARG A 352 -13.377 -6.028 2.709 1.00 0.00 H new ATOM 0 HH22 ARG A 352 -13.904 -5.394 4.271 1.00 0.00 H new ATOM 704 N CYS A 353 -7.965 -2.550 0.554 1.00 0.00 N ATOM 705 CA CYS A 353 -8.253 -1.613 -0.570 1.00 0.00 C ATOM 706 C CYS A 353 -9.698 -1.814 -1.056 1.00 0.00 C ATOM 707 O CYS A 353 -10.347 -2.767 -0.682 1.00 0.00 O ATOM 708 CB CYS A 353 -7.277 -1.886 -1.712 1.00 0.00 C ATOM 709 SG CYS A 353 -7.918 -3.231 -2.726 1.00 0.00 S ATOM 0 H CYS A 353 -7.319 -3.309 0.337 1.00 0.00 H new ATOM 0 HA CYS A 353 -8.135 -0.584 -0.230 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -7.145 -0.989 -2.317 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -6.297 -2.149 -1.314 1.00 0.00 H new ATOM 0 HG CYS A 353 -7.524 -4.369 -2.236 1.00 0.00 H new ATOM 714 N PRO A 354 -10.218 -0.923 -1.872 1.00 0.00 N ATOM 715 CA PRO A 354 -11.623 -1.032 -2.377 1.00 0.00 C ATOM 716 C PRO A 354 -11.852 -2.273 -3.248 1.00 0.00 C ATOM 717 O PRO A 354 -12.956 -2.770 -3.357 1.00 0.00 O ATOM 718 CB PRO A 354 -11.832 0.241 -3.209 1.00 0.00 C ATOM 719 CG PRO A 354 -10.707 1.156 -2.854 1.00 0.00 C ATOM 720 CD PRO A 354 -9.547 0.268 -2.422 1.00 0.00 C ATOM 0 HA PRO A 354 -12.324 -1.132 -1.548 1.00 0.00 H new ATOM 0 HB2 PRO A 354 -11.829 0.015 -4.275 1.00 0.00 H new ATOM 0 HB3 PRO A 354 -12.794 0.701 -2.983 1.00 0.00 H new ATOM 0 HG2 PRO A 354 -10.426 1.774 -3.707 1.00 0.00 H new ATOM 0 HG3 PRO A 354 -10.997 1.834 -2.051 1.00 0.00 H new ATOM 0 HD2 PRO A 354 -8.901 0.014 -3.262 1.00 0.00 H new ATOM 0 HD3 PRO A 354 -8.922 0.758 -1.676 1.00 0.00 H new ATOM 823 N ALA B 363 -3.776 -1.895 7.567 1.00 0.00 N ATOM 824 CA ALA B 363 -2.807 -1.844 6.438 1.00 0.00 C ATOM 825 C ALA B 363 -1.392 -2.008 6.976 1.00 0.00 C ATOM 826 O ALA B 363 -1.110 -1.686 8.113 1.00 0.00 O ATOM 827 CB ALA B 363 -2.912 -0.493 5.722 1.00 0.00 C ATOM 0 HA ALA B 363 -3.035 -2.648 5.738 1.00 0.00 H new ATOM 0 HB1 ALA B 363 -2.200 -0.462 4.897 1.00 0.00 H new ATOM 0 HB2 ALA B 363 -3.923 -0.364 5.334 1.00 0.00 H new ATOM 0 HB3 ALA B 363 -2.688 0.310 6.425 1.00 0.00 H new ATOM 835 N ARG B 364 -0.502 -2.501 6.162 1.00 0.00 N ATOM 836 CA ARG B 364 0.903 -2.683 6.618 1.00 0.00 C ATOM 837 C ARG B 364 1.811 -1.759 5.804 1.00 0.00 C ATOM 838 O ARG B 364 1.668 -1.623 4.604 1.00 0.00 O ATOM 839 CB ARG B 364 1.296 -4.147 6.430 1.00 0.00 C ATOM 840 CG ARG B 364 0.509 -4.999 7.429 1.00 0.00 C ATOM 841 CD ARG B 364 0.461 -6.447 6.946 1.00 0.00 C ATOM 842 NE ARG B 364 1.825 -7.042 7.002 1.00 0.00 N ATOM 843 CZ ARG B 364 2.129 -8.048 6.229 1.00 0.00 C ATOM 844 NH1 ARG B 364 1.235 -8.533 5.409 1.00 0.00 N ATOM 845 NH2 ARG B 364 3.323 -8.571 6.276 1.00 0.00 N ATOM 0 H ARG B 364 -0.687 -2.786 5.200 1.00 0.00 H new ATOM 0 HA ARG B 364 1.005 -2.428 7.673 1.00 0.00 H new ATOM 0 HB2 ARG B 364 1.083 -4.467 5.410 1.00 0.00 H new ATOM 0 HB3 ARG B 364 2.367 -4.274 6.587 1.00 0.00 H new ATOM 0 HG2 ARG B 364 0.977 -4.949 8.412 1.00 0.00 H new ATOM 0 HG3 ARG B 364 -0.503 -4.608 7.537 1.00 0.00 H new ATOM 0 HD2 ARG B 364 -0.224 -7.025 7.567 1.00 0.00 H new ATOM 0 HD3 ARG B 364 0.078 -6.488 5.926 1.00 0.00 H new ATOM 0 HE ARG B 364 2.521 -6.663 7.644 1.00 0.00 H new ATOM 0 HH11 ARG B 364 0.301 -8.125 5.374 1.00 0.00 H new ATOM 0 HH12 ARG B 364 1.471 -9.320 4.804 1.00 0.00 H new ATOM 0 HH21 ARG B 364 4.020 -8.193 6.918 1.00 0.00 H new ATOM 0 HH22 ARG B 364 3.559 -9.358 5.671 1.00 0.00 H new ATOM 859 N THR B 365 2.727 -1.100 6.460 1.00 0.00 N ATOM 860 CA THR B 365 3.633 -0.150 5.751 1.00 0.00 C ATOM 861 C THR B 365 4.711 -0.907 4.972 1.00 0.00 C ATOM 862 O THR B 365 5.281 -1.865 5.452 1.00 0.00 O ATOM 863 CB THR B 365 4.291 0.761 6.790 1.00 0.00 C ATOM 864 OG1 THR B 365 3.518 1.944 6.936 1.00 0.00 O ATOM 865 CG2 THR B 365 5.709 1.126 6.348 1.00 0.00 C ATOM 0 H THR B 365 2.888 -1.179 7.464 1.00 0.00 H new ATOM 0 HA THR B 365 3.053 0.440 5.041 1.00 0.00 H new ATOM 0 HB THR B 365 4.343 0.236 7.744 1.00 0.00 H new ATOM 0 HG1 THR B 365 3.937 2.528 7.602 1.00 0.00 H new ATOM 0 HG21 THR B 365 6.167 1.774 7.095 1.00 0.00 H new ATOM 0 HG22 THR B 365 6.302 0.218 6.243 1.00 0.00 H new ATOM 0 HG23 THR B 365 5.669 1.646 5.391 1.00 0.00 H new ATOM 873 N LYS B 366 4.998 -0.468 3.771 1.00 0.00 N ATOM 874 CA LYS B 366 6.047 -1.146 2.955 1.00 0.00 C ATOM 875 C LYS B 366 7.024 -0.099 2.406 1.00 0.00 C ATOM 876 O LYS B 366 6.625 0.967 1.957 1.00 0.00 O ATOM 877 CB LYS B 366 5.397 -1.890 1.783 1.00 0.00 C ATOM 878 CG LYS B 366 5.743 -3.378 1.855 1.00 0.00 C ATOM 879 CD LYS B 366 4.914 -4.045 2.954 1.00 0.00 C ATOM 880 CE LYS B 366 5.331 -5.509 3.091 1.00 0.00 C ATOM 881 NZ LYS B 366 6.290 -5.648 4.223 1.00 0.00 N ATOM 0 H LYS B 366 4.550 0.331 3.322 1.00 0.00 H new ATOM 0 HA LYS B 366 6.582 -1.858 3.584 1.00 0.00 H new ATOM 0 HB2 LYS B 366 4.315 -1.757 1.812 1.00 0.00 H new ATOM 0 HB3 LYS B 366 5.744 -1.472 0.838 1.00 0.00 H new ATOM 0 HG2 LYS B 366 5.544 -3.855 0.895 1.00 0.00 H new ATOM 0 HG3 LYS B 366 6.806 -3.505 2.060 1.00 0.00 H new ATOM 0 HD2 LYS B 366 5.060 -3.524 3.901 1.00 0.00 H new ATOM 0 HD3 LYS B 366 3.853 -3.979 2.714 1.00 0.00 H new ATOM 0 HE2 LYS B 366 4.454 -6.133 3.264 1.00 0.00 H new ATOM 0 HE3 LYS B 366 5.791 -5.855 2.166 1.00 0.00 H new ATOM 0 HZ1 LYS B 366 6.574 -6.644 4.317 1.00 0.00 H new ATOM 0 HZ2 LYS B 366 7.131 -5.064 4.040 1.00 0.00 H new ATOM 0 HZ3 LYS B 366 5.835 -5.333 5.104 1.00 0.00 H new ATOM 895 N GLN B 367 8.297 -0.407 2.442 1.00 0.00 N ATOM 896 CA GLN B 367 9.335 0.539 1.928 1.00 0.00 C ATOM 897 C GLN B 367 10.067 -0.100 0.747 1.00 0.00 C ATOM 898 O GLN B 367 10.389 -1.269 0.774 1.00 0.00 O ATOM 899 CB GLN B 367 10.351 0.825 3.034 1.00 0.00 C ATOM 900 CG GLN B 367 11.421 1.789 2.512 1.00 0.00 C ATOM 901 CD GLN B 367 12.408 2.115 3.632 1.00 0.00 C ATOM 902 OE1 GLN B 367 12.469 3.334 4.097 1.00 0.00 O flip ATOM 903 NE2 GLN B 367 13.132 1.254 4.090 1.00 0.00 N flip ATOM 0 H GLN B 367 8.665 -1.284 2.810 1.00 0.00 H new ATOM 0 HA GLN B 367 8.854 1.464 1.612 1.00 0.00 H new ATOM 0 HB2 GLN B 367 9.849 1.257 3.900 1.00 0.00 H new ATOM 0 HB3 GLN B 367 10.815 -0.104 3.365 1.00 0.00 H new ATOM 0 HG2 GLN B 367 11.947 1.342 1.669 1.00 0.00 H new ATOM 0 HG3 GLN B 367 10.954 2.704 2.148 1.00 0.00 H new ATOM 0 HE21 GLN B 367 13.085 0.302 3.727 1.00 0.00 H new ATOM 0 HE22 GLN B 367 13.787 1.483 4.837 1.00 0.00 H new