USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 199 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 306 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 307 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 305 CYS SG : rot -175:sc= -0.248 USER MOD Set 2.2: A 308 CYS SG : rot 180:sc= -0.989 USER MOD Set 2.3: A 312 ASN : amide:sc= -1.73 X(o=-3.3,f=-3.8!) USER MOD Set 2.4: A 319 CYS SG : rot 167:sc= 1.19 USER MOD Set 2.5: A 320 ASN : amide:sc= -0.219 K(o=-3.3,f=-8.3!) USER MOD Set 2.6: A 322 CYS SG : rot 180:sc= -1.35! USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 304 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 309 ASN : amide:sc= -0.647 K(o=-0.65,f=-0.089) USER MOD Single : A 311 MET CE :methyl -123:sc= -1.61 (180deg=-2.66) USER MOD Single : A 317 SER OG : rot -9:sc= 1.06 USER MOD Single : A 318 HIS : no HD1:sc= -5.03! C(o=-5!,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 135 N LEU A 299 10.981 4.154 -0.351 1.00 0.00 N ATOM 136 CA LEU A 299 9.664 4.661 -0.718 1.00 0.00 C ATOM 137 C LEU A 299 9.301 4.265 -2.148 1.00 0.00 C ATOM 138 O LEU A 299 8.125 4.180 -2.499 1.00 0.00 O ATOM 139 CB LEU A 299 9.625 6.185 -0.571 1.00 0.00 C ATOM 140 CG LEU A 299 8.557 6.716 0.389 1.00 0.00 C ATOM 141 CD1 LEU A 299 9.158 6.988 1.759 1.00 0.00 C ATOM 142 CD2 LEU A 299 7.915 7.977 -0.171 1.00 0.00 C ATOM 0 HA LEU A 299 8.931 4.217 -0.044 1.00 0.00 H new ATOM 0 HB2 LEU A 299 10.602 6.527 -0.229 1.00 0.00 H new ATOM 0 HB3 LEU A 299 9.460 6.626 -1.554 1.00 0.00 H new ATOM 0 HG LEU A 299 7.784 5.955 0.497 1.00 0.00 H new ATOM 0 HD11 LEU A 299 8.384 7.365 2.428 1.00 0.00 H new ATOM 0 HD12 LEU A 299 9.570 6.064 2.165 1.00 0.00 H new ATOM 0 HD13 LEU A 299 9.951 7.730 1.668 1.00 0.00 H new ATOM 0 HD21 LEU A 299 7.159 8.340 0.525 1.00 0.00 H new ATOM 0 HD22 LEU A 299 8.678 8.743 -0.310 1.00 0.00 H new ATOM 0 HD23 LEU A 299 7.448 7.752 -1.130 1.00 0.00 H new ATOM 154 N ALA A 300 10.319 4.028 -2.966 1.00 0.00 N ATOM 155 CA ALA A 300 10.113 3.649 -4.359 1.00 0.00 C ATOM 156 C ALA A 300 9.396 2.307 -4.475 1.00 0.00 C ATOM 157 O ALA A 300 8.677 2.060 -5.444 1.00 0.00 O ATOM 158 CB ALA A 300 11.444 3.600 -5.093 1.00 0.00 C ATOM 0 H ALA A 300 11.298 4.092 -2.688 1.00 0.00 H new ATOM 0 HA ALA A 300 9.478 4.406 -4.820 1.00 0.00 H new ATOM 0 HB1 ALA A 300 11.276 3.316 -6.132 1.00 0.00 H new ATOM 0 HB2 ALA A 300 11.916 4.582 -5.057 1.00 0.00 H new ATOM 0 HB3 ALA A 300 12.095 2.867 -4.617 1.00 0.00 H new ATOM 164 N ASP A 301 9.602 1.442 -3.489 1.00 0.00 N ATOM 165 CA ASP A 301 8.979 0.123 -3.488 1.00 0.00 C ATOM 166 C ASP A 301 7.512 0.191 -3.064 1.00 0.00 C ATOM 167 O ASP A 301 6.783 -0.795 -3.173 1.00 0.00 O ATOM 168 CB ASP A 301 9.744 -0.820 -2.558 1.00 0.00 C ATOM 169 CG ASP A 301 9.883 -2.215 -3.136 1.00 0.00 C ATOM 170 OD1 ASP A 301 8.850 -2.811 -3.505 1.00 0.00 O ATOM 171 OD2 ASP A 301 11.026 -2.712 -3.220 1.00 0.00 O ATOM 0 H ASP A 301 10.195 1.629 -2.680 1.00 0.00 H new ATOM 0 HA ASP A 301 9.016 -0.260 -4.508 1.00 0.00 H new ATOM 0 HB2 ASP A 301 10.735 -0.410 -2.364 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.229 -0.877 -1.599 1.00 0.00 H new ATOM 176 N TYR A 302 7.081 1.352 -2.575 1.00 0.00 N ATOM 177 CA TYR A 302 5.706 1.529 -2.129 1.00 0.00 C ATOM 178 C TYR A 302 4.711 1.178 -3.232 1.00 0.00 C ATOM 179 O TYR A 302 5.086 1.031 -4.396 1.00 0.00 O ATOM 180 CB TYR A 302 5.490 2.967 -1.665 1.00 0.00 C ATOM 181 CG TYR A 302 6.007 3.208 -0.271 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.154 2.569 0.169 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.352 4.060 0.606 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.638 2.766 1.439 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.831 4.268 1.885 1.00 0.00 C ATOM 186 CZ TYR A 302 6.976 3.617 2.298 1.00 0.00 C ATOM 187 OH TYR A 302 7.457 3.817 3.571 1.00 0.00 O ATOM 0 H TYR A 302 7.666 2.182 -2.479 1.00 0.00 H new ATOM 0 HA TYR A 302 5.532 0.849 -1.295 1.00 0.00 H new ATOM 0 HB2 TYR A 302 5.988 3.647 -2.356 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.426 3.200 -1.700 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.678 1.903 -0.500 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.455 4.568 0.284 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.533 2.256 1.763 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.313 4.936 2.557 1.00 0.00 H new ATOM 0 HH TYR A 302 6.874 4.446 4.046 1.00 0.00 H new ATOM 197 N TRP A 303 3.443 1.048 -2.857 1.00 0.00 N ATOM 198 CA TRP A 303 2.394 0.716 -3.814 1.00 0.00 C ATOM 199 C TRP A 303 1.211 1.669 -3.673 1.00 0.00 C ATOM 200 O TRP A 303 0.966 2.215 -2.596 1.00 0.00 O ATOM 201 CB TRP A 303 1.929 -0.727 -3.615 1.00 0.00 C ATOM 202 CG TRP A 303 1.530 -1.036 -2.204 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.365 -1.250 -1.145 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.198 -1.165 -1.698 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.631 -1.505 -0.010 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.298 -1.458 -0.325 1.00 0.00 C ATOM 207 CE3 TRP A 303 -1.073 -1.061 -2.274 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.823 -1.647 0.480 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.184 -1.248 -1.473 1.00 0.00 C ATOM 210 CH2 TRP A 303 -2.053 -1.538 -0.110 1.00 0.00 C ATOM 0 H TRP A 303 3.117 1.167 -1.898 1.00 0.00 H new ATOM 0 HA TRP A 303 2.805 0.820 -4.818 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.083 -0.922 -4.275 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.730 -1.403 -3.914 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.444 -1.223 -1.192 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.016 -1.698 0.915 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.184 -0.839 -3.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.725 -1.871 1.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.170 -1.169 -1.906 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.941 -1.679 0.488 1.00 0.00 H new ATOM 221 N LYS A 304 0.482 1.867 -4.767 1.00 0.00 N ATOM 222 CA LYS A 304 -0.675 2.755 -4.765 1.00 0.00 C ATOM 223 C LYS A 304 -1.954 1.986 -4.454 1.00 0.00 C ATOM 224 O LYS A 304 -2.261 0.986 -5.101 1.00 0.00 O ATOM 225 CB LYS A 304 -0.807 3.459 -6.116 1.00 0.00 C ATOM 226 CG LYS A 304 -1.804 4.607 -6.108 1.00 0.00 C ATOM 227 CD LYS A 304 -1.595 5.536 -7.293 1.00 0.00 C ATOM 228 CE LYS A 304 -0.326 6.359 -7.137 1.00 0.00 C ATOM 229 NZ LYS A 304 -0.128 7.297 -8.277 1.00 0.00 N ATOM 0 H LYS A 304 0.672 1.424 -5.666 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.524 3.502 -3.986 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.170 3.839 -6.416 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -1.110 2.731 -6.868 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.819 4.209 -6.131 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -1.704 5.171 -5.181 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.540 4.950 -8.211 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -2.452 6.202 -7.391 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -0.372 6.924 -6.206 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.533 5.692 -7.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 0.748 7.839 -8.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -0.058 6.757 -9.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -0.935 7.951 -8.333 1.00 0.00 H new ATOM 243 N CYS A 305 -2.698 2.460 -3.458 1.00 0.00 N ATOM 244 CA CYS A 305 -3.946 1.814 -3.065 1.00 0.00 C ATOM 245 C CYS A 305 -4.940 1.807 -4.221 1.00 0.00 C ATOM 246 O CYS A 305 -5.185 2.836 -4.852 1.00 0.00 O ATOM 247 CB CYS A 305 -4.553 2.519 -1.854 1.00 0.00 C ATOM 248 SG CYS A 305 -5.807 1.543 -0.997 1.00 0.00 S ATOM 0 H CYS A 305 -2.459 3.287 -2.910 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.723 0.782 -2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.756 2.767 -1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -4.997 3.460 -2.178 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.340 2.257 -0.050 1.00 0.00 H new ATOM 254 N THR A 306 -5.505 0.636 -4.497 1.00 0.00 N ATOM 255 CA THR A 306 -6.464 0.481 -5.588 1.00 0.00 C ATOM 256 C THR A 306 -7.824 1.101 -5.263 1.00 0.00 C ATOM 257 O THR A 306 -8.738 1.050 -6.086 1.00 0.00 O ATOM 258 CB THR A 306 -6.642 -1.001 -5.922 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.358 -1.664 -4.894 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.331 -1.733 -6.115 1.00 0.00 C ATOM 0 H THR A 306 -5.315 -0.222 -3.979 1.00 0.00 H new ATOM 0 HA THR A 306 -6.058 1.013 -6.449 1.00 0.00 H new ATOM 0 HB THR A 306 -7.192 -1.021 -6.863 1.00 0.00 H new ATOM 0 HG1 THR A 306 -7.463 -2.610 -5.127 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.529 -2.779 -6.349 1.00 0.00 H new ATOM 0 HG22 THR A 306 -4.777 -1.276 -6.935 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.742 -1.672 -5.200 1.00 0.00 H new ATOM 268 N SER A 307 -7.967 1.684 -4.076 1.00 0.00 N ATOM 269 CA SER A 307 -9.229 2.299 -3.689 1.00 0.00 C ATOM 270 C SER A 307 -9.052 3.786 -3.426 1.00 0.00 C ATOM 271 O SER A 307 -9.726 4.621 -4.030 1.00 0.00 O ATOM 272 CB SER A 307 -9.793 1.612 -2.444 1.00 0.00 C ATOM 273 OG SER A 307 -9.970 0.223 -2.662 1.00 0.00 O ATOM 0 H SER A 307 -7.231 1.743 -3.372 1.00 0.00 H new ATOM 0 HA SER A 307 -9.931 2.177 -4.514 1.00 0.00 H new ATOM 0 HB2 SER A 307 -9.118 1.768 -1.602 1.00 0.00 H new ATOM 0 HB3 SER A 307 -10.747 2.065 -2.176 1.00 0.00 H new ATOM 0 HG SER A 307 -10.330 -0.192 -1.851 1.00 0.00 H new ATOM 279 N CYS A 308 -8.151 4.107 -2.512 1.00 0.00 N ATOM 280 CA CYS A 308 -7.888 5.492 -2.149 1.00 0.00 C ATOM 281 C CYS A 308 -6.687 6.068 -2.906 1.00 0.00 C ATOM 282 O CYS A 308 -6.463 7.278 -2.888 1.00 0.00 O ATOM 283 CB CYS A 308 -7.672 5.589 -0.639 1.00 0.00 C ATOM 284 SG CYS A 308 -6.053 5.016 -0.075 1.00 0.00 S ATOM 0 H CYS A 308 -7.587 3.425 -2.005 1.00 0.00 H new ATOM 0 HA CYS A 308 -8.755 6.088 -2.434 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -7.803 6.627 -0.332 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.445 5.007 -0.136 1.00 0.00 H new ATOM 0 HG CYS A 308 -5.974 5.142 1.216 1.00 0.00 H new ATOM 290 N ASN A 309 -5.917 5.206 -3.568 1.00 0.00 N ATOM 291 CA ASN A 309 -4.749 5.656 -4.320 1.00 0.00 C ATOM 292 C ASN A 309 -3.758 6.387 -3.415 1.00 0.00 C ATOM 293 O ASN A 309 -3.461 7.564 -3.625 1.00 0.00 O ATOM 294 CB ASN A 309 -5.183 6.568 -5.469 1.00 0.00 C ATOM 295 CG ASN A 309 -5.363 5.812 -6.772 1.00 0.00 C ATOM 296 OD1 ASN A 309 -5.950 4.731 -6.800 1.00 0.00 O ATOM 297 ND2 ASN A 309 -4.855 6.379 -7.860 1.00 0.00 N ATOM 0 H ASN A 309 -6.080 4.200 -3.599 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.250 4.777 -4.728 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.119 7.060 -5.205 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.439 7.353 -5.607 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -4.944 5.917 -8.765 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -4.376 7.277 -7.791 1.00 0.00 H new ATOM 304 N GLU A 310 -3.247 5.682 -2.411 1.00 0.00 N ATOM 305 CA GLU A 310 -2.285 6.261 -1.478 1.00 0.00 C ATOM 306 C GLU A 310 -0.964 5.503 -1.520 1.00 0.00 C ATOM 307 O GLU A 310 -0.888 4.395 -2.051 1.00 0.00 O ATOM 308 CB GLU A 310 -2.848 6.238 -0.057 1.00 0.00 C ATOM 309 CG GLU A 310 -2.162 7.206 0.894 1.00 0.00 C ATOM 310 CD GLU A 310 -3.142 8.109 1.615 1.00 0.00 C ATOM 311 OE1 GLU A 310 -4.311 7.702 1.784 1.00 0.00 O ATOM 312 OE2 GLU A 310 -2.741 9.224 2.012 1.00 0.00 O ATOM 0 H GLU A 310 -3.483 4.708 -2.222 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.103 7.293 -1.777 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -3.912 6.473 -0.094 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.759 5.228 0.342 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -1.586 6.642 1.628 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.454 7.818 0.335 1.00 0.00 H new ATOM 319 N MET A 311 0.075 6.107 -0.955 1.00 0.00 N ATOM 320 CA MET A 311 1.397 5.490 -0.924 1.00 0.00 C ATOM 321 C MET A 311 1.562 4.627 0.320 1.00 0.00 C ATOM 322 O MET A 311 1.524 5.126 1.444 1.00 0.00 O ATOM 323 CB MET A 311 2.485 6.564 -0.960 1.00 0.00 C ATOM 324 CG MET A 311 2.527 7.346 -2.264 1.00 0.00 C ATOM 325 SD MET A 311 4.194 7.499 -2.934 1.00 0.00 S ATOM 326 CE MET A 311 4.619 5.777 -3.182 1.00 0.00 C ATOM 0 H MET A 311 0.028 7.024 -0.512 1.00 0.00 H new ATOM 0 HA MET A 311 1.495 4.854 -1.804 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.326 7.258 -0.135 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.454 6.093 -0.797 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.889 6.854 -2.998 1.00 0.00 H new ATOM 0 HG3 MET A 311 2.114 8.341 -2.099 1.00 0.00 H new ATOM 0 HE1 MET A 311 5.530 5.544 -2.631 1.00 0.00 H new ATOM 0 HE2 MET A 311 3.806 5.146 -2.822 1.00 0.00 H new ATOM 0 HE3 MET A 311 4.779 5.591 -4.244 1.00 0.00 H new ATOM 336 N ASN A 312 1.742 3.327 0.113 1.00 0.00 N ATOM 337 CA ASN A 312 1.909 2.396 1.222 1.00 0.00 C ATOM 338 C ASN A 312 3.172 1.556 1.046 1.00 0.00 C ATOM 339 O ASN A 312 3.499 1.139 -0.066 1.00 0.00 O ATOM 340 CB ASN A 312 0.687 1.483 1.333 1.00 0.00 C ATOM 341 CG ASN A 312 -0.600 2.263 1.509 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.843 2.851 2.563 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.432 2.274 0.475 1.00 0.00 N ATOM 0 H ASN A 312 1.776 2.895 -0.810 1.00 0.00 H new ATOM 0 HA ASN A 312 2.008 2.976 2.139 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.615 0.865 0.438 1.00 0.00 H new ATOM 0 HB3 ASN A 312 0.817 0.806 2.177 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.313 2.784 0.535 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.190 1.773 -0.380 1.00 0.00 H new ATOM 350 N PRO A 313 3.901 1.291 2.145 1.00 0.00 N ATOM 351 CA PRO A 313 5.132 0.495 2.101 1.00 0.00 C ATOM 352 C PRO A 313 4.864 -0.963 1.741 1.00 0.00 C ATOM 353 O PRO A 313 3.760 -1.469 1.943 1.00 0.00 O ATOM 354 CB PRO A 313 5.681 0.601 3.527 1.00 0.00 C ATOM 355 CG PRO A 313 4.495 0.913 4.371 1.00 0.00 C ATOM 356 CD PRO A 313 3.585 1.745 3.512 1.00 0.00 C ATOM 0 HA PRO A 313 5.822 0.856 1.339 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.154 -0.330 3.839 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.437 1.383 3.603 1.00 0.00 H new ATOM 0 HG2 PRO A 313 3.997 0.000 4.697 1.00 0.00 H new ATOM 0 HG3 PRO A 313 4.787 1.456 5.270 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.536 1.579 3.759 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.777 2.811 3.637 1.00 0.00 H new ATOM 364 N PRO A 314 5.877 -1.662 1.200 1.00 0.00 N ATOM 365 CA PRO A 314 5.749 -3.070 0.811 1.00 0.00 C ATOM 366 C PRO A 314 5.307 -3.950 1.974 1.00 0.00 C ATOM 367 O PRO A 314 4.613 -4.949 1.781 1.00 0.00 O ATOM 368 CB PRO A 314 7.163 -3.455 0.350 1.00 0.00 C ATOM 369 CG PRO A 314 8.057 -2.385 0.879 1.00 0.00 C ATOM 370 CD PRO A 314 7.223 -1.138 0.927 1.00 0.00 C ATOM 0 HA PRO A 314 4.990 -3.210 0.041 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.450 -4.433 0.736 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.220 -3.513 -0.737 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.431 -2.643 1.870 1.00 0.00 H new ATOM 0 HG3 PRO A 314 8.926 -2.249 0.236 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.558 -0.456 1.708 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.261 -0.589 -0.014 1.00 0.00 H new ATOM 378 N LEU A 315 5.712 -3.573 3.182 1.00 0.00 N ATOM 379 CA LEU A 315 5.357 -4.326 4.378 1.00 0.00 C ATOM 380 C LEU A 315 5.013 -3.380 5.531 1.00 0.00 C ATOM 381 O LEU A 315 5.838 -2.558 5.928 1.00 0.00 O ATOM 382 CB LEU A 315 6.511 -5.244 4.788 1.00 0.00 C ATOM 383 CG LEU A 315 6.523 -6.613 4.102 1.00 0.00 C ATOM 384 CD1 LEU A 315 7.572 -6.651 3.000 1.00 0.00 C ATOM 385 CD2 LEU A 315 6.775 -7.717 5.119 1.00 0.00 C ATOM 0 H LEU A 315 6.287 -2.749 3.358 1.00 0.00 H new ATOM 0 HA LEU A 315 4.481 -4.933 4.151 1.00 0.00 H new ATOM 0 HB2 LEU A 315 7.452 -4.738 4.573 1.00 0.00 H new ATOM 0 HB3 LEU A 315 6.470 -5.395 5.867 1.00 0.00 H new ATOM 0 HG LEU A 315 5.545 -6.779 3.649 1.00 0.00 H new ATOM 0 HD11 LEU A 315 7.565 -7.632 2.525 1.00 0.00 H new ATOM 0 HD12 LEU A 315 7.347 -5.886 2.257 1.00 0.00 H new ATOM 0 HD13 LEU A 315 8.556 -6.462 3.428 1.00 0.00 H new ATOM 0 HD21 LEU A 315 6.780 -8.683 4.614 1.00 0.00 H new ATOM 0 HD22 LEU A 315 7.739 -7.554 5.601 1.00 0.00 H new ATOM 0 HD23 LEU A 315 5.987 -7.705 5.871 1.00 0.00 H new ATOM 397 N PRO A 316 3.788 -3.476 6.087 1.00 0.00 N ATOM 398 CA PRO A 316 2.765 -4.436 5.654 1.00 0.00 C ATOM 399 C PRO A 316 2.189 -4.088 4.285 1.00 0.00 C ATOM 400 O PRO A 316 2.307 -2.953 3.821 1.00 0.00 O ATOM 401 CB PRO A 316 1.673 -4.328 6.733 1.00 0.00 C ATOM 402 CG PRO A 316 2.278 -3.527 7.838 1.00 0.00 C ATOM 403 CD PRO A 316 3.305 -2.645 7.195 1.00 0.00 C ATOM 0 HA PRO A 316 3.177 -5.440 5.550 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.780 -3.842 6.340 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.370 -5.314 7.084 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.520 -2.934 8.350 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.734 -4.176 8.586 1.00 0.00 H new ATOM 0 HD2 PRO A 316 2.872 -1.709 6.842 1.00 0.00 H new ATOM 0 HD3 PRO A 316 4.106 -2.385 7.886 1.00 0.00 H new ATOM 411 N SER A 317 1.566 -5.070 3.644 1.00 0.00 N ATOM 412 CA SER A 317 0.971 -4.868 2.328 1.00 0.00 C ATOM 413 C SER A 317 -0.484 -4.420 2.445 1.00 0.00 C ATOM 414 O SER A 317 -1.368 -4.965 1.783 1.00 0.00 O ATOM 415 CB SER A 317 1.058 -6.155 1.504 1.00 0.00 C ATOM 416 OG SER A 317 2.407 -6.504 1.243 1.00 0.00 O ATOM 0 H SER A 317 1.460 -6.014 4.014 1.00 0.00 H new ATOM 0 HA SER A 317 1.531 -4.081 1.822 1.00 0.00 H new ATOM 0 HB2 SER A 317 0.566 -6.967 2.039 1.00 0.00 H new ATOM 0 HB3 SER A 317 0.524 -6.024 0.563 1.00 0.00 H new ATOM 0 HG SER A 317 2.995 -5.774 1.528 1.00 0.00 H new ATOM 422 N HIS A 318 -0.728 -3.422 3.290 1.00 0.00 N ATOM 423 CA HIS A 318 -2.077 -2.901 3.488 1.00 0.00 C ATOM 424 C HIS A 318 -2.048 -1.390 3.699 1.00 0.00 C ATOM 425 O HIS A 318 -1.110 -0.853 4.287 1.00 0.00 O ATOM 426 CB HIS A 318 -2.743 -3.586 4.685 1.00 0.00 C ATOM 427 CG HIS A 318 -2.103 -3.260 6.000 1.00 0.00 C ATOM 428 ND1 HIS A 318 -1.583 -4.220 6.843 1.00 0.00 N ATOM 429 CD2 HIS A 318 -1.902 -2.072 6.617 1.00 0.00 C ATOM 430 CE1 HIS A 318 -1.091 -3.636 7.921 1.00 0.00 C ATOM 431 NE2 HIS A 318 -1.272 -2.333 7.809 1.00 0.00 N ATOM 0 H HIS A 318 -0.010 -2.959 3.848 1.00 0.00 H new ATOM 0 HA HIS A 318 -2.659 -3.114 2.591 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -3.793 -3.295 4.720 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -2.716 -4.665 4.536 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -2.185 -1.100 6.242 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -0.621 -4.139 8.753 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -0.990 -1.634 8.496 1.00 0.00 H new ATOM 440 N CYS A 319 -3.082 -0.709 3.215 1.00 0.00 N ATOM 441 CA CYS A 319 -3.173 0.740 3.353 1.00 0.00 C ATOM 442 C CYS A 319 -3.440 1.132 4.802 1.00 0.00 C ATOM 443 O CYS A 319 -4.457 0.752 5.381 1.00 0.00 O ATOM 444 CB CYS A 319 -4.274 1.295 2.450 1.00 0.00 C ATOM 445 SG CYS A 319 -4.253 3.096 2.294 1.00 0.00 S ATOM 0 H CYS A 319 -3.867 -1.137 2.724 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.218 1.168 3.049 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.175 0.853 1.459 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.243 0.985 2.842 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.030 3.456 1.316 1.00 0.00 H new ATOM 450 N ASN A 320 -2.519 1.894 5.382 1.00 0.00 N ATOM 451 CA ASN A 320 -2.650 2.335 6.767 1.00 0.00 C ATOM 452 C ASN A 320 -3.735 3.401 6.921 1.00 0.00 C ATOM 453 O ASN A 320 -4.055 3.809 8.036 1.00 0.00 O ATOM 454 CB ASN A 320 -1.314 2.880 7.278 1.00 0.00 C ATOM 455 CG ASN A 320 -0.138 2.010 6.876 1.00 0.00 C ATOM 456 OD1 ASN A 320 0.046 1.697 5.700 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.666 1.613 7.856 1.00 0.00 N ATOM 0 H ASN A 320 -1.673 2.220 4.915 1.00 0.00 H new ATOM 0 HA ASN A 320 -2.942 1.469 7.360 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -1.165 3.888 6.891 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.349 2.958 8.365 1.00 0.00 H new ATOM 0 HD21 ASN A 320 1.473 1.025 7.647 1.00 0.00 H new ATOM 0 HD22 ASN A 320 0.476 1.896 8.817 1.00 0.00 H new ATOM 464 N ARG A 321 -4.294 3.856 5.802 1.00 0.00 N ATOM 465 CA ARG A 321 -5.333 4.878 5.835 1.00 0.00 C ATOM 466 C ARG A 321 -6.725 4.263 5.709 1.00 0.00 C ATOM 467 O ARG A 321 -7.551 4.387 6.613 1.00 0.00 O ATOM 468 CB ARG A 321 -5.109 5.892 4.713 1.00 0.00 C ATOM 469 CG ARG A 321 -3.702 6.470 4.690 1.00 0.00 C ATOM 470 CD ARG A 321 -3.398 7.255 5.956 1.00 0.00 C ATOM 471 NE ARG A 321 -2.137 6.842 6.567 1.00 0.00 N ATOM 472 CZ ARG A 321 -1.784 7.141 7.814 1.00 0.00 C ATOM 473 NH1 ARG A 321 -2.595 7.855 8.587 1.00 0.00 N ATOM 474 NH2 ARG A 321 -0.619 6.727 8.291 1.00 0.00 N ATOM 0 H ARG A 321 -4.045 3.534 4.867 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.273 5.384 6.799 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -5.312 5.413 3.755 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -5.826 6.706 4.821 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -2.978 5.663 4.579 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -3.589 7.120 3.822 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -3.356 8.319 5.722 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -4.209 7.118 6.671 1.00 0.00 H new ATOM 0 HE ARG A 321 -1.489 6.292 6.004 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -3.493 8.176 8.225 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -2.320 8.082 9.543 1.00 0.00 H new ATOM 0 HH21 ARG A 321 0.008 6.179 7.702 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -0.349 6.957 9.247 1.00 0.00 H new ATOM 488 N CYS A 322 -6.984 3.612 4.579 1.00 0.00 N ATOM 489 CA CYS A 322 -8.282 2.993 4.335 1.00 0.00 C ATOM 490 C CYS A 322 -8.265 1.495 4.644 1.00 0.00 C ATOM 491 O CYS A 322 -9.316 0.888 4.849 1.00 0.00 O ATOM 492 CB CYS A 322 -8.719 3.234 2.883 1.00 0.00 C ATOM 493 SG CYS A 322 -8.039 2.059 1.684 1.00 0.00 S ATOM 0 H CYS A 322 -6.313 3.500 3.819 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.002 3.458 5.008 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -9.807 3.194 2.834 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.424 4.242 2.591 1.00 0.00 H new ATOM 0 HG CYS A 322 -8.473 2.353 0.494 1.00 0.00 H new ATOM 498 N TRP A 323 -7.076 0.898 4.665 1.00 0.00 N ATOM 499 CA TRP A 323 -6.949 -0.530 4.938 1.00 0.00 C ATOM 500 C TRP A 323 -7.678 -1.345 3.871 1.00 0.00 C ATOM 501 O TRP A 323 -8.619 -2.081 4.168 1.00 0.00 O ATOM 502 CB TRP A 323 -7.500 -0.857 6.330 1.00 0.00 C ATOM 503 CG TRP A 323 -6.433 -1.182 7.329 1.00 0.00 C ATOM 504 CD1 TRP A 323 -5.449 -0.350 7.779 1.00 0.00 C ATOM 505 CD2 TRP A 323 -6.243 -2.432 8.004 1.00 0.00 C ATOM 506 NE1 TRP A 323 -4.658 -1.005 8.692 1.00 0.00 N ATOM 507 CE2 TRP A 323 -5.125 -2.284 8.847 1.00 0.00 C ATOM 508 CE3 TRP A 323 -6.911 -3.660 7.978 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -4.661 -3.319 9.656 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -6.448 -4.686 8.781 1.00 0.00 C ATOM 511 CH2 TRP A 323 -5.333 -4.509 9.611 1.00 0.00 C ATOM 0 H TRP A 323 -6.192 1.378 4.497 1.00 0.00 H new ATOM 0 HA TRP A 323 -5.892 -0.795 4.912 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.080 -0.008 6.692 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.185 -1.701 6.253 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -5.312 0.674 7.464 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -3.854 -0.604 9.176 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -7.772 -3.804 7.343 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -3.801 -3.186 10.296 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -6.954 -5.640 8.768 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -4.997 -5.329 10.228 1.00 0.00 H new ATOM 522 N ALA A 324 -7.238 -1.202 2.625 1.00 0.00 N ATOM 523 CA ALA A 324 -7.849 -1.918 1.510 1.00 0.00 C ATOM 524 C ALA A 324 -7.072 -3.189 1.169 1.00 0.00 C ATOM 525 O ALA A 324 -7.574 -4.057 0.453 1.00 0.00 O ATOM 526 CB ALA A 324 -7.943 -1.012 0.291 1.00 0.00 C ATOM 0 H ALA A 324 -6.460 -0.597 2.362 1.00 0.00 H new ATOM 0 HA ALA A 324 -8.854 -2.213 1.812 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -8.401 -1.558 -0.534 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.552 -0.141 0.531 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.944 -0.687 0.001 1.00 0.00 H new ATOM 532 N LEU A 325 -5.849 -3.296 1.682 1.00 0.00 N ATOM 533 CA LEU A 325 -5.013 -4.462 1.424 1.00 0.00 C ATOM 534 C LEU A 325 -4.674 -4.578 -0.058 1.00 0.00 C ATOM 535 O LEU A 325 -5.529 -4.368 -0.920 1.00 0.00 O ATOM 536 CB LEU A 325 -5.711 -5.730 1.906 1.00 0.00 C ATOM 537 CG LEU A 325 -5.163 -6.288 3.217 1.00 0.00 C ATOM 538 CD1 LEU A 325 -3.699 -6.670 3.063 1.00 0.00 C ATOM 539 CD2 LEU A 325 -5.339 -5.279 4.340 1.00 0.00 C ATOM 0 H LEU A 325 -5.417 -2.590 2.278 1.00 0.00 H new ATOM 0 HA LEU A 325 -4.081 -4.338 1.976 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.774 -5.521 2.029 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -5.624 -6.495 1.134 1.00 0.00 H new ATOM 0 HG LEU A 325 -5.726 -7.186 3.472 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -3.325 -7.066 4.007 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -3.601 -7.429 2.287 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -3.121 -5.789 2.784 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -4.943 -5.694 5.267 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -4.802 -4.363 4.094 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -6.398 -5.056 4.466 1.00 0.00 H new