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 157:sc= -1.02 USER MOD Set 1.2: A 330 CYS SG : rot -38:sc= -0.797! USER MOD Set 1.3: A 353 CYS SG : rot 120:sc= -5.97! USER MOD Set 2.1: A 312 CYS SG : rot -144:sc= 1.03 USER MOD Set 2.2: A 315 CYS SG : rot 180:sc= 0.214 USER MOD Set 2.3: A 335 HIS : no HE2:sc= -3.73! C(o=-5.2!,f=-6.9!) USER MOD Set 2.4: A 338 CYS SG : rot 62:sc= -2.71! USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 319 ASN :FLIP amide:sc= -6.64! C(o=-11!,f=-6.6!) USER MOD Single : A 333 SER OG : rot 180:sc=-0.00914 USER MOD Single : A 334 TYR OH : rot 41:sc= 0.0819 USER MOD Single : A 336 THR OG1 : rot -171:sc= -2.13! USER MOD Single : A 344 HIS : no HD1:sc= -0.404 K(o=-0.4,f=-1.2) USER MOD Single : A 348 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 365 THR OG1 : rot 101:sc= -0.309 USER MOD Single : B 366 LYS NZ :NH3+ -169:sc= -0.87 (180deg=-1.33) USER MOD Single : B 367 GLN : amide:sc= -1.01 K(o=-1,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 311 5.432 -3.087 -4.658 1.00 0.00 N ATOM 82 CA VAL A 311 5.466 -1.602 -4.620 1.00 0.00 C ATOM 83 C VAL A 311 4.100 -1.067 -5.054 1.00 0.00 C ATOM 84 O VAL A 311 3.284 -1.794 -5.586 1.00 0.00 O ATOM 85 CB VAL A 311 6.555 -1.102 -5.567 1.00 0.00 C ATOM 86 CG1 VAL A 311 7.929 -1.423 -4.975 1.00 0.00 C ATOM 87 CG2 VAL A 311 6.413 -1.813 -6.914 1.00 0.00 C ATOM 0 HA VAL A 311 5.686 -1.252 -3.611 1.00 0.00 H new ATOM 0 HB VAL A 311 6.456 -0.025 -5.703 1.00 0.00 H new ATOM 0 HG11 VAL A 311 8.708 -1.067 -5.649 1.00 0.00 H new ATOM 0 HG12 VAL A 311 8.033 -0.930 -4.008 1.00 0.00 H new ATOM 0 HG13 VAL A 311 8.026 -2.501 -4.845 1.00 0.00 H new ATOM 0 HG21 VAL A 311 7.188 -1.460 -7.595 1.00 0.00 H new ATOM 0 HG22 VAL A 311 6.518 -2.888 -6.771 1.00 0.00 H new ATOM 0 HG23 VAL A 311 5.432 -1.597 -7.338 1.00 0.00 H new ATOM 97 N CYS A 312 3.827 0.189 -4.826 1.00 0.00 N ATOM 98 CA CYS A 312 2.503 0.733 -5.217 1.00 0.00 C ATOM 99 C CYS A 312 2.207 0.308 -6.651 1.00 0.00 C ATOM 100 O CYS A 312 2.869 0.713 -7.586 1.00 0.00 O ATOM 101 CB CYS A 312 2.538 2.256 -5.111 1.00 0.00 C ATOM 102 SG CYS A 312 1.119 2.982 -5.975 1.00 0.00 S ATOM 0 H CYS A 312 4.462 0.856 -4.388 1.00 0.00 H new ATOM 0 HA CYS A 312 1.722 0.352 -4.559 1.00 0.00 H new ATOM 0 HB2 CYS A 312 2.525 2.554 -4.063 1.00 0.00 H new ATOM 0 HB3 CYS A 312 3.466 2.636 -5.539 1.00 0.00 H new ATOM 0 HG CYS A 312 1.478 4.097 -6.539 1.00 0.00 H new ATOM 107 N LEU A 313 1.222 -0.528 -6.821 1.00 0.00 N ATOM 108 CA LEU A 313 0.875 -1.020 -8.178 1.00 0.00 C ATOM 109 C LEU A 313 0.661 0.170 -9.112 1.00 0.00 C ATOM 110 O LEU A 313 1.065 0.154 -10.258 1.00 0.00 O ATOM 111 CB LEU A 313 -0.415 -1.836 -8.085 1.00 0.00 C ATOM 112 CG LEU A 313 -0.275 -3.123 -8.896 1.00 0.00 C ATOM 113 CD1 LEU A 313 0.684 -4.076 -8.177 1.00 0.00 C ATOM 114 CD2 LEU A 313 -1.648 -3.789 -9.027 1.00 0.00 C ATOM 0 H LEU A 313 0.638 -0.894 -6.069 1.00 0.00 H new ATOM 0 HA LEU A 313 1.682 -1.640 -8.569 1.00 0.00 H new ATOM 0 HB2 LEU A 313 -0.631 -2.074 -7.043 1.00 0.00 H new ATOM 0 HB3 LEU A 313 -1.254 -1.250 -8.459 1.00 0.00 H new ATOM 0 HG LEU A 313 0.117 -2.891 -9.886 1.00 0.00 H new ATOM 0 HD11 LEU A 313 0.785 -4.995 -8.755 1.00 0.00 H new ATOM 0 HD12 LEU A 313 1.660 -3.602 -8.076 1.00 0.00 H new ATOM 0 HD13 LEU A 313 0.290 -4.311 -7.188 1.00 0.00 H new ATOM 0 HD21 LEU A 313 -1.553 -4.708 -9.605 1.00 0.00 H new ATOM 0 HD22 LEU A 313 -2.035 -4.023 -8.035 1.00 0.00 H new ATOM 0 HD23 LEU A 313 -2.334 -3.111 -9.534 1.00 0.00 H new ATOM 126 N LEU A 314 0.022 1.195 -8.635 1.00 0.00 N ATOM 127 CA LEU A 314 -0.230 2.382 -9.494 1.00 0.00 C ATOM 128 C LEU A 314 1.095 3.085 -9.836 1.00 0.00 C ATOM 129 O LEU A 314 1.331 3.446 -10.972 1.00 0.00 O ATOM 130 CB LEU A 314 -1.181 3.330 -8.758 1.00 0.00 C ATOM 131 CG LEU A 314 -2.440 2.557 -8.346 1.00 0.00 C ATOM 132 CD1 LEU A 314 -3.461 3.505 -7.717 1.00 0.00 C ATOM 133 CD2 LEU A 314 -3.058 1.908 -9.579 1.00 0.00 C ATOM 0 H LEU A 314 -0.339 1.264 -7.683 1.00 0.00 H new ATOM 0 HA LEU A 314 -0.690 2.071 -10.432 1.00 0.00 H new ATOM 0 HB2 LEU A 314 -0.691 3.746 -7.878 1.00 0.00 H new ATOM 0 HB3 LEU A 314 -1.448 4.169 -9.401 1.00 0.00 H new ATOM 0 HG LEU A 314 -2.164 1.794 -7.618 1.00 0.00 H new ATOM 0 HD11 LEU A 314 -4.350 2.943 -7.429 1.00 0.00 H new ATOM 0 HD12 LEU A 314 -3.026 3.974 -6.834 1.00 0.00 H new ATOM 0 HD13 LEU A 314 -3.736 4.274 -8.439 1.00 0.00 H new ATOM 0 HD21 LEU A 314 -3.953 1.357 -9.290 1.00 0.00 H new ATOM 0 HD22 LEU A 314 -3.324 2.679 -10.302 1.00 0.00 H new ATOM 0 HD23 LEU A 314 -2.339 1.222 -10.028 1.00 0.00 H new ATOM 145 N CYS A 315 1.970 3.267 -8.880 1.00 0.00 N ATOM 146 CA CYS A 315 3.279 3.928 -9.190 1.00 0.00 C ATOM 147 C CYS A 315 4.307 2.861 -9.540 1.00 0.00 C ATOM 148 O CYS A 315 4.746 2.740 -10.666 1.00 0.00 O ATOM 149 CB CYS A 315 3.813 4.709 -7.985 1.00 0.00 C ATOM 150 SG CYS A 315 2.639 5.983 -7.486 1.00 0.00 S ATOM 0 H CYS A 315 1.839 2.991 -7.907 1.00 0.00 H new ATOM 0 HA CYS A 315 3.115 4.615 -10.020 1.00 0.00 H new ATOM 0 HB2 CYS A 315 3.994 4.027 -7.154 1.00 0.00 H new ATOM 0 HB3 CYS A 315 4.770 5.167 -8.236 1.00 0.00 H new ATOM 0 HG CYS A 315 3.111 6.631 -6.462 1.00 0.00 H new ATOM 155 N GLY A 316 4.711 2.102 -8.560 1.00 0.00 N ATOM 156 CA GLY A 316 5.731 1.052 -8.788 1.00 0.00 C ATOM 157 C GLY A 316 7.011 1.461 -8.059 1.00 0.00 C ATOM 158 O GLY A 316 7.986 0.739 -8.034 1.00 0.00 O ATOM 0 H GLY A 316 4.371 2.169 -7.601 1.00 0.00 H new ATOM 0 HA2 GLY A 316 5.375 0.090 -8.419 1.00 0.00 H new ATOM 0 HA3 GLY A 316 5.923 0.934 -9.854 1.00 0.00 H new ATOM 162 N SER A 317 6.998 2.613 -7.443 1.00 0.00 N ATOM 163 CA SER A 317 8.194 3.070 -6.686 1.00 0.00 C ATOM 164 C SER A 317 8.094 2.533 -5.261 1.00 0.00 C ATOM 165 O SER A 317 9.083 2.226 -4.633 1.00 0.00 O ATOM 166 CB SER A 317 8.230 4.598 -6.660 1.00 0.00 C ATOM 167 OG SER A 317 8.107 5.093 -7.986 1.00 0.00 O ATOM 0 H SER A 317 6.207 3.257 -7.433 1.00 0.00 H new ATOM 0 HA SER A 317 9.104 2.704 -7.161 1.00 0.00 H new ATOM 0 HB2 SER A 317 7.420 4.982 -6.040 1.00 0.00 H new ATOM 0 HB3 SER A 317 9.163 4.944 -6.216 1.00 0.00 H new ATOM 0 HG SER A 317 8.128 6.073 -7.973 1.00 0.00 H new ATOM 173 N GLY A 318 6.887 2.404 -4.766 1.00 0.00 N ATOM 174 CA GLY A 318 6.664 1.874 -3.387 1.00 0.00 C ATOM 175 C GLY A 318 7.805 2.278 -2.454 1.00 0.00 C ATOM 176 O GLY A 318 8.115 1.581 -1.508 1.00 0.00 O ATOM 0 H GLY A 318 6.034 2.648 -5.269 1.00 0.00 H new ATOM 0 HA2 GLY A 318 5.719 2.252 -2.997 1.00 0.00 H new ATOM 0 HA3 GLY A 318 6.584 0.787 -3.420 1.00 0.00 H new ATOM 180 N ASN A 319 8.437 3.389 -2.702 1.00 0.00 N ATOM 181 CA ASN A 319 9.548 3.811 -1.823 1.00 0.00 C ATOM 182 C ASN A 319 8.999 4.617 -0.651 1.00 0.00 C ATOM 183 O ASN A 319 9.617 4.712 0.390 1.00 0.00 O ATOM 184 CB ASN A 319 10.525 4.662 -2.630 1.00 0.00 C ATOM 185 CG ASN A 319 9.792 5.865 -3.229 1.00 0.00 C ATOM 186 OD1 ASN A 319 9.061 6.624 -2.459 1.00 0.00 O flip ATOM 187 ND2 ASN A 319 9.888 6.120 -4.414 1.00 0.00 N flip ATOM 0 H ASN A 319 8.229 4.020 -3.476 1.00 0.00 H new ATOM 0 HA ASN A 319 10.065 2.934 -1.434 1.00 0.00 H new ATOM 0 HB2 ASN A 319 11.339 5.002 -1.990 1.00 0.00 H new ATOM 0 HB3 ASN A 319 10.972 4.064 -3.424 1.00 0.00 H new ATOM 0 HD21 ASN A 319 10.459 5.529 -5.018 1.00 0.00 H new ATOM 0 HD22 ASN A 319 9.398 6.925 -4.804 1.00 0.00 H new ATOM 194 N ASP A 320 7.837 5.188 -0.806 1.00 0.00 N ATOM 195 CA ASP A 320 7.243 5.984 0.305 1.00 0.00 C ATOM 196 C ASP A 320 6.826 5.037 1.431 1.00 0.00 C ATOM 197 O ASP A 320 5.680 4.652 1.546 1.00 0.00 O ATOM 198 CB ASP A 320 6.016 6.740 -0.208 1.00 0.00 C ATOM 199 CG ASP A 320 6.454 7.797 -1.222 1.00 0.00 C ATOM 200 OD1 ASP A 320 7.638 8.086 -1.273 1.00 0.00 O ATOM 201 OD2 ASP A 320 5.598 8.299 -1.931 1.00 0.00 O ATOM 0 H ASP A 320 7.273 5.138 -1.654 1.00 0.00 H new ATOM 0 HA ASP A 320 7.976 6.699 0.679 1.00 0.00 H new ATOM 0 HB2 ASP A 320 5.315 6.045 -0.671 1.00 0.00 H new ATOM 0 HB3 ASP A 320 5.494 7.213 0.623 1.00 0.00 H new ATOM 206 N GLU A 321 7.758 4.655 2.257 1.00 0.00 N ATOM 207 CA GLU A 321 7.443 3.726 3.378 1.00 0.00 C ATOM 208 C GLU A 321 6.285 4.268 4.216 1.00 0.00 C ATOM 209 O GLU A 321 5.426 3.536 4.659 1.00 0.00 O ATOM 210 CB GLU A 321 8.684 3.577 4.260 1.00 0.00 C ATOM 211 CG GLU A 321 8.900 4.855 5.071 1.00 0.00 C ATOM 212 CD GLU A 321 10.246 4.776 5.795 1.00 0.00 C ATOM 213 OE1 GLU A 321 10.879 3.737 5.719 1.00 0.00 O ATOM 214 OE2 GLU A 321 10.621 5.759 6.415 1.00 0.00 O ATOM 0 H GLU A 321 8.733 4.949 2.204 1.00 0.00 H new ATOM 0 HA GLU A 321 7.152 2.758 2.969 1.00 0.00 H new ATOM 0 HB2 GLU A 321 8.565 2.726 4.930 1.00 0.00 H new ATOM 0 HB3 GLU A 321 9.559 3.376 3.642 1.00 0.00 H new ATOM 0 HG2 GLU A 321 8.879 5.724 4.413 1.00 0.00 H new ATOM 0 HG3 GLU A 321 8.093 4.982 5.793 1.00 0.00 H new ATOM 221 N ASP A 322 6.270 5.543 4.455 1.00 0.00 N ATOM 222 CA ASP A 322 5.187 6.130 5.288 1.00 0.00 C ATOM 223 C ASP A 322 3.842 6.083 4.559 1.00 0.00 C ATOM 224 O ASP A 322 2.801 6.032 5.186 1.00 0.00 O ATOM 225 CB ASP A 322 5.533 7.585 5.612 1.00 0.00 C ATOM 226 CG ASP A 322 6.772 7.630 6.508 1.00 0.00 C ATOM 227 OD1 ASP A 322 7.119 6.598 7.058 1.00 0.00 O ATOM 228 OD2 ASP A 322 7.351 8.696 6.630 1.00 0.00 O ATOM 0 H ASP A 322 6.962 6.208 4.110 1.00 0.00 H new ATOM 0 HA ASP A 322 5.103 5.546 6.205 1.00 0.00 H new ATOM 0 HB2 ASP A 322 5.717 8.139 4.692 1.00 0.00 H new ATOM 0 HB3 ASP A 322 4.693 8.067 6.112 1.00 0.00 H new ATOM 233 N ARG A 323 3.838 6.150 3.250 1.00 0.00 N ATOM 234 CA ARG A 323 2.534 6.162 2.523 1.00 0.00 C ATOM 235 C ARG A 323 2.216 4.834 1.827 1.00 0.00 C ATOM 236 O ARG A 323 1.085 4.619 1.438 1.00 0.00 O ATOM 237 CB ARG A 323 2.555 7.276 1.479 1.00 0.00 C ATOM 238 CG ARG A 323 2.936 8.597 2.151 1.00 0.00 C ATOM 239 CD ARG A 323 1.916 8.929 3.238 1.00 0.00 C ATOM 240 NE ARG A 323 1.933 10.395 3.505 1.00 0.00 N ATOM 241 CZ ARG A 323 1.280 10.879 4.526 1.00 0.00 C ATOM 242 NH1 ARG A 323 0.614 10.080 5.315 1.00 0.00 N ATOM 243 NH2 ARG A 323 1.295 12.163 4.761 1.00 0.00 N ATOM 0 H ARG A 323 4.670 6.196 2.662 1.00 0.00 H new ATOM 0 HA ARG A 323 1.756 6.328 3.268 1.00 0.00 H new ATOM 0 HB2 ARG A 323 3.269 7.037 0.691 1.00 0.00 H new ATOM 0 HB3 ARG A 323 1.577 7.365 1.006 1.00 0.00 H new ATOM 0 HG2 ARG A 323 3.933 8.522 2.584 1.00 0.00 H new ATOM 0 HG3 ARG A 323 2.969 9.397 1.412 1.00 0.00 H new ATOM 0 HD2 ARG A 323 0.920 8.617 2.924 1.00 0.00 H new ATOM 0 HD3 ARG A 323 2.149 8.380 4.150 1.00 0.00 H new ATOM 0 HE ARG A 323 2.455 11.020 2.890 1.00 0.00 H new ATOM 0 HH11 ARG A 323 0.604 9.076 5.134 1.00 0.00 H new ATOM 0 HH12 ARG A 323 0.104 10.459 6.113 1.00 0.00 H new ATOM 0 HH21 ARG A 323 1.817 12.788 4.147 1.00 0.00 H new ATOM 0 HH22 ARG A 323 0.785 12.541 5.559 1.00 0.00 H new ATOM 257 N LEU A 324 3.146 3.934 1.632 1.00 0.00 N ATOM 258 CA LEU A 324 2.744 2.686 0.933 1.00 0.00 C ATOM 259 C LEU A 324 2.008 1.761 1.900 1.00 0.00 C ATOM 260 O LEU A 324 2.579 1.268 2.854 1.00 0.00 O ATOM 261 CB LEU A 324 3.968 1.959 0.377 1.00 0.00 C ATOM 262 CG LEU A 324 3.510 1.003 -0.724 1.00 0.00 C ATOM 263 CD1 LEU A 324 4.718 0.368 -1.405 1.00 0.00 C ATOM 264 CD2 LEU A 324 2.637 -0.091 -0.117 1.00 0.00 C ATOM 0 H LEU A 324 4.124 4.005 1.914 1.00 0.00 H new ATOM 0 HA LEU A 324 2.086 2.956 0.107 1.00 0.00 H new ATOM 0 HB2 LEU A 324 4.686 2.677 -0.020 1.00 0.00 H new ATOM 0 HB3 LEU A 324 4.473 1.408 1.170 1.00 0.00 H new ATOM 0 HG LEU A 324 2.938 1.563 -1.464 1.00 0.00 H new ATOM 0 HD11 LEU A 324 4.379 -0.311 -2.187 1.00 0.00 H new ATOM 0 HD12 LEU A 324 5.339 1.148 -1.845 1.00 0.00 H new ATOM 0 HD13 LEU A 324 5.300 -0.187 -0.670 1.00 0.00 H new ATOM 0 HD21 LEU A 324 2.310 -0.773 -0.902 1.00 0.00 H new ATOM 0 HD22 LEU A 324 3.211 -0.643 0.628 1.00 0.00 H new ATOM 0 HD23 LEU A 324 1.766 0.360 0.358 1.00 0.00 H new ATOM 276 N LEU A 325 0.751 1.493 1.645 1.00 0.00 N ATOM 277 CA LEU A 325 -0.010 0.570 2.531 1.00 0.00 C ATOM 278 C LEU A 325 -0.226 -0.743 1.776 1.00 0.00 C ATOM 279 O LEU A 325 -0.650 -0.744 0.637 1.00 0.00 O ATOM 280 CB LEU A 325 -1.377 1.162 2.910 1.00 0.00 C ATOM 281 CG LEU A 325 -1.582 2.526 2.255 1.00 0.00 C ATOM 282 CD1 LEU A 325 -2.003 2.316 0.806 1.00 0.00 C ATOM 283 CD2 LEU A 325 -2.689 3.275 2.991 1.00 0.00 C ATOM 0 H LEU A 325 0.222 1.875 0.861 1.00 0.00 H new ATOM 0 HA LEU A 325 0.556 0.410 3.449 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -2.171 0.482 2.599 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -1.447 1.260 3.993 1.00 0.00 H new ATOM 0 HG LEU A 325 -0.657 3.102 2.297 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -2.153 3.283 0.327 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -1.225 1.766 0.277 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -2.933 1.748 0.776 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -2.839 4.250 2.527 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.614 2.701 2.938 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -2.405 3.410 4.035 1.00 0.00 H new ATOM 295 N LEU A 326 0.063 -1.857 2.385 1.00 0.00 N ATOM 296 CA LEU A 326 -0.129 -3.152 1.676 1.00 0.00 C ATOM 297 C LEU A 326 -1.513 -3.716 2.001 1.00 0.00 C ATOM 298 O LEU A 326 -1.879 -3.875 3.152 1.00 0.00 O ATOM 299 CB LEU A 326 0.963 -4.135 2.113 1.00 0.00 C ATOM 300 CG LEU A 326 0.597 -5.568 1.697 1.00 0.00 C ATOM 301 CD1 LEU A 326 1.830 -6.277 1.136 1.00 0.00 C ATOM 302 CD2 LEU A 326 0.086 -6.335 2.918 1.00 0.00 C ATOM 0 H LEU A 326 0.422 -1.928 3.337 1.00 0.00 H new ATOM 0 HA LEU A 326 -0.059 -2.997 0.599 1.00 0.00 H new ATOM 0 HB2 LEU A 326 1.915 -3.852 1.665 1.00 0.00 H new ATOM 0 HB3 LEU A 326 1.093 -4.086 3.194 1.00 0.00 H new ATOM 0 HG LEU A 326 -0.178 -5.533 0.931 1.00 0.00 H new ATOM 0 HD11 LEU A 326 1.564 -7.293 0.843 1.00 0.00 H new ATOM 0 HD12 LEU A 326 2.198 -5.733 0.266 1.00 0.00 H new ATOM 0 HD13 LEU A 326 2.608 -6.312 1.898 1.00 0.00 H new ATOM 0 HD21 LEU A 326 -0.175 -7.352 2.626 1.00 0.00 H new ATOM 0 HD22 LEU A 326 0.864 -6.365 3.681 1.00 0.00 H new ATOM 0 HD23 LEU A 326 -0.796 -5.835 3.319 1.00 0.00 H new ATOM 314 N CYS A 327 -2.282 -4.014 0.981 1.00 0.00 N ATOM 315 CA CYS A 327 -3.650 -4.571 1.193 1.00 0.00 C ATOM 316 C CYS A 327 -3.541 -6.077 1.392 1.00 0.00 C ATOM 317 O CYS A 327 -3.026 -6.793 0.552 1.00 0.00 O ATOM 318 CB CYS A 327 -4.496 -4.269 -0.042 1.00 0.00 C ATOM 319 SG CYS A 327 -5.833 -5.492 -0.229 1.00 0.00 S ATOM 0 H CYS A 327 -2.016 -3.893 0.004 1.00 0.00 H new ATOM 0 HA CYS A 327 -4.115 -4.124 2.071 1.00 0.00 H new ATOM 0 HB2 CYS A 327 -4.921 -3.269 0.039 1.00 0.00 H new ATOM 0 HB3 CYS A 327 -3.865 -4.276 -0.931 1.00 0.00 H new ATOM 0 HG CYS A 327 -6.794 -4.980 -0.939 1.00 0.00 H new ATOM 324 N ASP A 328 -4.014 -6.551 2.508 1.00 0.00 N ATOM 325 CA ASP A 328 -3.943 -8.008 2.803 1.00 0.00 C ATOM 326 C ASP A 328 -5.050 -8.756 2.060 1.00 0.00 C ATOM 327 O ASP A 328 -4.881 -9.887 1.650 1.00 0.00 O ATOM 328 CB ASP A 328 -4.108 -8.221 4.307 1.00 0.00 C ATOM 329 CG ASP A 328 -2.910 -7.619 5.046 1.00 0.00 C ATOM 330 OD1 ASP A 328 -1.910 -7.356 4.398 1.00 0.00 O ATOM 331 OD2 ASP A 328 -3.014 -7.431 6.248 1.00 0.00 O ATOM 0 H ASP A 328 -4.451 -5.986 3.236 1.00 0.00 H new ATOM 0 HA ASP A 328 -2.978 -8.392 2.474 1.00 0.00 H new ATOM 0 HB2 ASP A 328 -5.032 -7.756 4.651 1.00 0.00 H new ATOM 0 HB3 ASP A 328 -4.186 -9.286 4.527 1.00 0.00 H new ATOM 336 N GLY A 329 -6.190 -8.144 1.904 1.00 0.00 N ATOM 337 CA GLY A 329 -7.313 -8.831 1.212 1.00 0.00 C ATOM 338 C GLY A 329 -6.900 -9.221 -0.206 1.00 0.00 C ATOM 339 O GLY A 329 -6.915 -10.381 -0.569 1.00 0.00 O ATOM 0 H GLY A 329 -6.392 -7.198 2.226 1.00 0.00 H new ATOM 0 HA2 GLY A 329 -7.605 -9.720 1.771 1.00 0.00 H new ATOM 0 HA3 GLY A 329 -8.184 -8.176 1.178 1.00 0.00 H new ATOM 343 N CYS A 330 -6.545 -8.266 -1.017 1.00 0.00 N ATOM 344 CA CYS A 330 -6.148 -8.594 -2.412 1.00 0.00 C ATOM 345 C CYS A 330 -5.019 -7.672 -2.889 1.00 0.00 C ATOM 346 O CYS A 330 -3.905 -8.107 -3.104 1.00 0.00 O ATOM 347 CB CYS A 330 -7.365 -8.468 -3.330 1.00 0.00 C ATOM 348 SG CYS A 330 -7.946 -6.755 -3.405 1.00 0.00 S ATOM 0 H CYS A 330 -6.513 -7.276 -0.775 1.00 0.00 H new ATOM 0 HA CYS A 330 -5.778 -9.619 -2.443 1.00 0.00 H new ATOM 0 HB2 CYS A 330 -7.107 -8.812 -4.331 1.00 0.00 H new ATOM 0 HB3 CYS A 330 -8.166 -9.112 -2.968 1.00 0.00 H new ATOM 0 HG CYS A 330 -7.840 -6.209 -2.230 1.00 0.00 H new ATOM 353 N ASP A 331 -5.295 -6.408 -3.063 1.00 0.00 N ATOM 354 CA ASP A 331 -4.247 -5.467 -3.535 1.00 0.00 C ATOM 355 C ASP A 331 -2.933 -5.771 -2.818 1.00 0.00 C ATOM 356 O ASP A 331 -2.913 -6.220 -1.689 1.00 0.00 O ATOM 357 CB ASP A 331 -4.689 -4.028 -3.244 1.00 0.00 C ATOM 358 CG ASP A 331 -5.362 -3.415 -4.479 1.00 0.00 C ATOM 359 OD1 ASP A 331 -5.584 -4.136 -5.438 1.00 0.00 O ATOM 360 OD2 ASP A 331 -5.641 -2.227 -4.443 1.00 0.00 O ATOM 0 H ASP A 331 -6.209 -5.987 -2.896 1.00 0.00 H new ATOM 0 HA ASP A 331 -4.100 -5.584 -4.609 1.00 0.00 H new ATOM 0 HB2 ASP A 331 -5.381 -4.017 -2.402 1.00 0.00 H new ATOM 0 HB3 ASP A 331 -3.826 -3.427 -2.956 1.00 0.00 H new ATOM 365 N ASP A 332 -1.837 -5.554 -3.483 1.00 0.00 N ATOM 366 CA ASP A 332 -0.517 -5.850 -2.870 1.00 0.00 C ATOM 367 C ASP A 332 0.075 -4.595 -2.236 1.00 0.00 C ATOM 368 O ASP A 332 0.261 -4.528 -1.039 1.00 0.00 O ATOM 369 CB ASP A 332 0.431 -6.359 -3.959 1.00 0.00 C ATOM 370 CG ASP A 332 0.754 -7.835 -3.716 1.00 0.00 C ATOM 371 OD1 ASP A 332 0.943 -8.202 -2.568 1.00 0.00 O ATOM 372 OD2 ASP A 332 0.813 -8.575 -4.686 1.00 0.00 O ATOM 0 H ASP A 332 -1.799 -5.182 -4.432 1.00 0.00 H new ATOM 0 HA ASP A 332 -0.647 -6.605 -2.094 1.00 0.00 H new ATOM 0 HB2 ASP A 332 -0.027 -6.234 -4.940 1.00 0.00 H new ATOM 0 HB3 ASP A 332 1.349 -5.771 -3.959 1.00 0.00 H new ATOM 377 N SER A 333 0.382 -3.602 -3.024 1.00 0.00 N ATOM 378 CA SER A 333 0.978 -2.364 -2.456 1.00 0.00 C ATOM 379 C SER A 333 0.287 -1.137 -3.044 1.00 0.00 C ATOM 380 O SER A 333 -0.007 -1.084 -4.221 1.00 0.00 O ATOM 381 CB SER A 333 2.464 -2.334 -2.800 1.00 0.00 C ATOM 382 OG SER A 333 3.202 -2.952 -1.754 1.00 0.00 O ATOM 0 H SER A 333 0.246 -3.596 -4.035 1.00 0.00 H new ATOM 0 HA SER A 333 0.847 -2.354 -1.374 1.00 0.00 H new ATOM 0 HB2 SER A 333 2.641 -2.854 -3.742 1.00 0.00 H new ATOM 0 HB3 SER A 333 2.797 -1.305 -2.936 1.00 0.00 H new ATOM 0 HG SER A 333 4.157 -2.936 -1.973 1.00 0.00 H new ATOM 388 N TYR A 334 0.022 -0.150 -2.232 1.00 0.00 N ATOM 389 CA TYR A 334 -0.653 1.070 -2.745 1.00 0.00 C ATOM 390 C TYR A 334 -0.276 2.274 -1.882 1.00 0.00 C ATOM 391 O TYR A 334 0.160 2.128 -0.761 1.00 0.00 O ATOM 392 CB TYR A 334 -2.176 0.875 -2.692 1.00 0.00 C ATOM 393 CG TYR A 334 -2.642 0.070 -3.884 1.00 0.00 C ATOM 394 CD1 TYR A 334 -2.530 -1.326 -3.884 1.00 0.00 C ATOM 395 CD2 TYR A 334 -3.186 0.727 -4.994 1.00 0.00 C ATOM 396 CE1 TYR A 334 -2.959 -2.064 -4.994 1.00 0.00 C ATOM 397 CE2 TYR A 334 -3.617 -0.010 -6.103 1.00 0.00 C ATOM 398 CZ TYR A 334 -3.503 -1.405 -6.104 1.00 0.00 C ATOM 399 OH TYR A 334 -3.926 -2.132 -7.198 1.00 0.00 O ATOM 0 H TYR A 334 0.245 -0.138 -1.237 1.00 0.00 H new ATOM 0 HA TYR A 334 -0.337 1.245 -3.773 1.00 0.00 H new ATOM 0 HB2 TYR A 334 -2.453 0.365 -1.769 1.00 0.00 H new ATOM 0 HB3 TYR A 334 -2.674 1.845 -2.682 1.00 0.00 H new ATOM 0 HD1 TYR A 334 -2.112 -1.834 -3.027 1.00 0.00 H new ATOM 0 HD2 TYR A 334 -3.273 1.803 -4.995 1.00 0.00 H new ATOM 0 HE1 TYR A 334 -2.871 -3.140 -4.994 1.00 0.00 H new ATOM 0 HE2 TYR A 334 -4.038 0.498 -6.958 1.00 0.00 H new ATOM 0 HH TYR A 334 -4.391 -2.940 -6.894 1.00 0.00 H new ATOM 409 N HIS A 335 -0.456 3.463 -2.390 1.00 0.00 N ATOM 410 CA HIS A 335 -0.138 4.673 -1.593 1.00 0.00 C ATOM 411 C HIS A 335 -1.446 5.289 -1.098 1.00 0.00 C ATOM 412 O HIS A 335 -2.461 5.220 -1.761 1.00 0.00 O ATOM 413 CB HIS A 335 0.560 5.707 -2.465 1.00 0.00 C ATOM 414 CG HIS A 335 2.008 5.365 -2.641 1.00 0.00 C ATOM 415 ND1 HIS A 335 2.579 5.197 -3.897 1.00 0.00 N ATOM 416 CD2 HIS A 335 3.015 5.145 -1.733 1.00 0.00 C ATOM 417 CE1 HIS A 335 3.875 4.882 -3.706 1.00 0.00 C ATOM 418 NE2 HIS A 335 4.188 4.841 -2.410 1.00 0.00 N ATOM 0 H HIS A 335 -0.812 3.645 -3.328 1.00 0.00 H new ATOM 0 HA HIS A 335 0.509 4.391 -0.762 1.00 0.00 H new ATOM 0 HB2 HIS A 335 0.073 5.757 -3.439 1.00 0.00 H new ATOM 0 HB3 HIS A 335 0.467 6.694 -2.011 1.00 0.00 H new ATOM 0 HD1 HIS A 335 2.106 5.294 -4.795 1.00 0.00 H new ATOM 0 HD2 HIS A 335 2.910 5.200 -0.659 1.00 0.00 H new ATOM 0 HE1 HIS A 335 4.575 4.687 -4.505 1.00 0.00 H new ATOM 426 N THR A 336 -1.432 5.898 0.048 1.00 0.00 N ATOM 427 CA THR A 336 -2.681 6.522 0.556 1.00 0.00 C ATOM 428 C THR A 336 -3.211 7.517 -0.483 1.00 0.00 C ATOM 429 O THR A 336 -4.404 7.694 -0.630 1.00 0.00 O ATOM 430 CB THR A 336 -2.390 7.259 1.872 1.00 0.00 C ATOM 431 OG1 THR A 336 -3.613 7.679 2.458 1.00 0.00 O ATOM 432 CG2 THR A 336 -1.509 8.483 1.609 1.00 0.00 C ATOM 0 H THR A 336 -0.616 5.992 0.653 1.00 0.00 H new ATOM 0 HA THR A 336 -3.428 5.748 0.734 1.00 0.00 H new ATOM 0 HB THR A 336 -1.868 6.583 2.549 1.00 0.00 H new ATOM 0 HG1 THR A 336 -3.426 8.269 3.218 1.00 0.00 H new ATOM 0 HG21 THR A 336 -1.310 8.997 2.549 1.00 0.00 H new ATOM 0 HG22 THR A 336 -0.567 8.164 1.163 1.00 0.00 H new ATOM 0 HG23 THR A 336 -2.022 9.161 0.927 1.00 0.00 H new ATOM 440 N PHE A 337 -2.334 8.182 -1.191 1.00 0.00 N ATOM 441 CA PHE A 337 -2.792 9.181 -2.199 1.00 0.00 C ATOM 442 C PHE A 337 -3.114 8.519 -3.541 1.00 0.00 C ATOM 443 O PHE A 337 -3.832 9.074 -4.350 1.00 0.00 O ATOM 444 CB PHE A 337 -1.704 10.241 -2.395 1.00 0.00 C ATOM 445 CG PHE A 337 -0.352 9.582 -2.540 1.00 0.00 C ATOM 446 CD1 PHE A 337 0.095 9.154 -3.798 1.00 0.00 C ATOM 447 CD2 PHE A 337 0.465 9.414 -1.415 1.00 0.00 C ATOM 448 CE1 PHE A 337 1.355 8.557 -3.928 1.00 0.00 C ATOM 449 CE2 PHE A 337 1.725 8.815 -1.545 1.00 0.00 C ATOM 450 CZ PHE A 337 2.170 8.386 -2.802 1.00 0.00 C ATOM 0 H PHE A 337 -1.323 8.076 -1.114 1.00 0.00 H new ATOM 0 HA PHE A 337 -3.705 9.645 -1.827 1.00 0.00 H new ATOM 0 HB2 PHE A 337 -1.923 10.837 -3.281 1.00 0.00 H new ATOM 0 HB3 PHE A 337 -1.694 10.924 -1.545 1.00 0.00 H new ATOM 0 HD1 PHE A 337 -0.533 9.285 -4.667 1.00 0.00 H new ATOM 0 HD2 PHE A 337 0.123 9.747 -0.446 1.00 0.00 H new ATOM 0 HE1 PHE A 337 1.699 8.228 -4.898 1.00 0.00 H new ATOM 0 HE2 PHE A 337 2.353 8.684 -0.676 1.00 0.00 H new ATOM 0 HZ PHE A 337 3.141 7.924 -2.903 1.00 0.00 H new ATOM 460 N CYS A 338 -2.596 7.354 -3.803 1.00 0.00 N ATOM 461 CA CYS A 338 -2.889 6.697 -5.104 1.00 0.00 C ATOM 462 C CYS A 338 -4.207 5.930 -5.010 1.00 0.00 C ATOM 463 O CYS A 338 -4.650 5.314 -5.959 1.00 0.00 O ATOM 464 CB CYS A 338 -1.760 5.733 -5.436 1.00 0.00 C ATOM 465 SG CYS A 338 -0.241 6.666 -5.713 1.00 0.00 S ATOM 0 H CYS A 338 -1.985 6.830 -3.176 1.00 0.00 H new ATOM 0 HA CYS A 338 -2.972 7.452 -5.886 1.00 0.00 H new ATOM 0 HB2 CYS A 338 -1.621 5.023 -4.620 1.00 0.00 H new ATOM 0 HB3 CYS A 338 -2.011 5.153 -6.324 1.00 0.00 H new ATOM 0 HG CYS A 338 0.086 7.297 -4.624 1.00 0.00 H new ATOM 470 N LEU A 339 -4.825 5.946 -3.864 1.00 0.00 N ATOM 471 CA LEU A 339 -6.100 5.202 -3.693 1.00 0.00 C ATOM 472 C LEU A 339 -7.299 6.147 -3.824 1.00 0.00 C ATOM 473 O LEU A 339 -7.740 6.482 -4.904 1.00 0.00 O ATOM 474 CB LEU A 339 -6.098 4.573 -2.299 1.00 0.00 C ATOM 475 CG LEU A 339 -5.440 3.203 -2.376 1.00 0.00 C ATOM 476 CD1 LEU A 339 -4.731 2.917 -1.060 1.00 0.00 C ATOM 477 CD2 LEU A 339 -6.509 2.144 -2.619 1.00 0.00 C ATOM 0 H LEU A 339 -4.500 6.445 -3.036 1.00 0.00 H new ATOM 0 HA LEU A 339 -6.183 4.436 -4.464 1.00 0.00 H new ATOM 0 HB2 LEU A 339 -5.559 5.211 -1.599 1.00 0.00 H new ATOM 0 HB3 LEU A 339 -7.118 4.481 -1.926 1.00 0.00 H new ATOM 0 HG LEU A 339 -4.718 3.184 -3.193 1.00 0.00 H new ATOM 0 HD11 LEU A 339 -4.257 1.937 -1.108 1.00 0.00 H new ATOM 0 HD12 LEU A 339 -3.972 3.679 -0.883 1.00 0.00 H new ATOM 0 HD13 LEU A 339 -5.456 2.930 -0.246 1.00 0.00 H new ATOM 0 HD21 LEU A 339 -6.041 1.161 -2.675 1.00 0.00 H new ATOM 0 HD22 LEU A 339 -7.228 2.158 -1.800 1.00 0.00 H new ATOM 0 HD23 LEU A 339 -7.023 2.355 -3.557 1.00 0.00 H new ATOM 489 N ILE A 340 -7.810 6.570 -2.710 1.00 0.00 N ATOM 490 CA ILE A 340 -8.971 7.495 -2.674 1.00 0.00 C ATOM 491 C ILE A 340 -8.467 8.723 -1.929 1.00 0.00 C ATOM 492 O ILE A 340 -7.398 8.647 -1.360 1.00 0.00 O ATOM 493 CB ILE A 340 -10.098 6.784 -1.882 1.00 0.00 C ATOM 494 CG1 ILE A 340 -11.443 6.781 -2.641 1.00 0.00 C ATOM 495 CG2 ILE A 340 -10.286 7.434 -0.504 1.00 0.00 C ATOM 496 CD1 ILE A 340 -11.924 5.337 -2.801 1.00 0.00 C ATOM 0 H ILE A 340 -7.459 6.304 -1.790 1.00 0.00 H new ATOM 0 HA ILE A 340 -9.359 7.771 -3.655 1.00 0.00 H new ATOM 0 HB ILE A 340 -9.784 5.747 -1.759 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -12.184 7.366 -2.096 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -11.324 7.248 -3.619 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -11.082 6.920 0.035 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -9.358 7.361 0.062 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -10.552 8.483 -0.630 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -12.874 5.327 -3.336 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -11.184 4.767 -3.364 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -12.057 4.887 -1.817 1.00 0.00 H new ATOM 508 N PRO A 341 -9.177 9.834 -1.904 1.00 0.00 N ATOM 509 CA PRO A 341 -8.716 11.028 -1.175 1.00 0.00 C ATOM 510 C PRO A 341 -7.730 10.612 -0.071 1.00 0.00 C ATOM 511 O PRO A 341 -8.089 9.877 0.826 1.00 0.00 O ATOM 512 CB PRO A 341 -10.026 11.579 -0.610 1.00 0.00 C ATOM 513 CG PRO A 341 -11.097 11.142 -1.582 1.00 0.00 C ATOM 514 CD PRO A 341 -10.464 10.116 -2.542 1.00 0.00 C ATOM 0 HA PRO A 341 -8.179 11.761 -1.777 1.00 0.00 H new ATOM 0 HB2 PRO A 341 -10.219 11.188 0.389 1.00 0.00 H new ATOM 0 HB3 PRO A 341 -9.991 12.665 -0.526 1.00 0.00 H new ATOM 0 HG2 PRO A 341 -11.939 10.700 -1.050 1.00 0.00 H new ATOM 0 HG3 PRO A 341 -11.483 11.997 -2.136 1.00 0.00 H new ATOM 0 HD2 PRO A 341 -11.075 9.218 -2.636 1.00 0.00 H new ATOM 0 HD3 PRO A 341 -10.339 10.523 -3.545 1.00 0.00 H new ATOM 522 N PRO A 342 -6.474 10.987 -0.180 1.00 0.00 N ATOM 523 CA PRO A 342 -5.430 10.541 0.769 1.00 0.00 C ATOM 524 C PRO A 342 -5.950 10.272 2.176 1.00 0.00 C ATOM 525 O PRO A 342 -6.664 11.062 2.761 1.00 0.00 O ATOM 526 CB PRO A 342 -4.431 11.686 0.750 1.00 0.00 C ATOM 527 CG PRO A 342 -4.520 12.264 -0.628 1.00 0.00 C ATOM 528 CD PRO A 342 -5.897 11.886 -1.197 1.00 0.00 C ATOM 0 HA PRO A 342 -5.005 9.582 0.475 1.00 0.00 H new ATOM 0 HB2 PRO A 342 -4.674 12.433 1.506 1.00 0.00 H new ATOM 0 HB3 PRO A 342 -3.423 11.332 0.964 1.00 0.00 H new ATOM 0 HG2 PRO A 342 -4.401 13.347 -0.598 1.00 0.00 H new ATOM 0 HG3 PRO A 342 -3.723 11.873 -1.260 1.00 0.00 H new ATOM 0 HD2 PRO A 342 -6.520 12.767 -1.350 1.00 0.00 H new ATOM 0 HD3 PRO A 342 -5.806 11.389 -2.163 1.00 0.00 H new ATOM 536 N LEU A 343 -5.577 9.143 2.715 1.00 0.00 N ATOM 537 CA LEU A 343 -6.015 8.772 4.082 1.00 0.00 C ATOM 538 C LEU A 343 -5.211 9.584 5.097 1.00 0.00 C ATOM 539 O LEU A 343 -4.164 10.116 4.785 1.00 0.00 O ATOM 540 CB LEU A 343 -5.761 7.277 4.284 1.00 0.00 C ATOM 541 CG LEU A 343 -6.277 6.513 3.062 1.00 0.00 C ATOM 542 CD1 LEU A 343 -6.179 5.007 3.309 1.00 0.00 C ATOM 543 CD2 LEU A 343 -7.734 6.894 2.799 1.00 0.00 C ATOM 0 H LEU A 343 -4.979 8.456 2.256 1.00 0.00 H new ATOM 0 HA LEU A 343 -7.076 8.982 4.217 1.00 0.00 H new ATOM 0 HB2 LEU A 343 -4.696 7.092 4.421 1.00 0.00 H new ATOM 0 HB3 LEU A 343 -6.264 6.928 5.186 1.00 0.00 H new ATOM 0 HG LEU A 343 -5.670 6.773 2.195 1.00 0.00 H new ATOM 0 HD11 LEU A 343 -6.548 4.470 2.435 1.00 0.00 H new ATOM 0 HD12 LEU A 343 -5.139 4.735 3.490 1.00 0.00 H new ATOM 0 HD13 LEU A 343 -6.780 4.741 4.179 1.00 0.00 H new ATOM 0 HD21 LEU A 343 -8.101 6.350 1.929 1.00 0.00 H new ATOM 0 HD22 LEU A 343 -8.340 6.639 3.669 1.00 0.00 H new ATOM 0 HD23 LEU A 343 -7.802 7.966 2.612 1.00 0.00 H new ATOM 555 N HIS A 344 -5.689 9.699 6.304 1.00 0.00 N ATOM 556 CA HIS A 344 -4.941 10.493 7.316 1.00 0.00 C ATOM 557 C HIS A 344 -3.567 9.870 7.541 1.00 0.00 C ATOM 558 O HIS A 344 -2.571 10.558 7.648 1.00 0.00 O ATOM 559 CB HIS A 344 -5.714 10.508 8.637 1.00 0.00 C ATOM 560 CG HIS A 344 -4.846 11.106 9.707 1.00 0.00 C ATOM 561 ND1 HIS A 344 -3.972 12.153 9.451 1.00 0.00 N ATOM 562 CD2 HIS A 344 -4.695 10.808 11.040 1.00 0.00 C ATOM 563 CE1 HIS A 344 -3.338 12.442 10.601 1.00 0.00 C ATOM 564 NE2 HIS A 344 -3.744 11.654 11.598 1.00 0.00 N ATOM 0 H HIS A 344 -6.560 9.280 6.632 1.00 0.00 H new ATOM 0 HA HIS A 344 -4.824 11.514 6.954 1.00 0.00 H new ATOM 0 HB2 HIS A 344 -6.631 11.087 8.529 1.00 0.00 H new ATOM 0 HB3 HIS A 344 -6.007 9.495 8.913 1.00 0.00 H new ATOM 0 HD2 HIS A 344 -5.232 10.036 11.571 1.00 0.00 H new ATOM 0 HE1 HIS A 344 -2.592 13.216 10.705 1.00 0.00 H new ATOM 0 HE2 HIS A 344 -3.424 11.669 12.566 1.00 0.00 H new ATOM 573 N ASP A 345 -3.500 8.573 7.605 1.00 0.00 N ATOM 574 CA ASP A 345 -2.184 7.912 7.813 1.00 0.00 C ATOM 575 C ASP A 345 -2.283 6.447 7.396 1.00 0.00 C ATOM 576 O ASP A 345 -3.341 5.963 7.053 1.00 0.00 O ATOM 577 CB ASP A 345 -1.786 7.996 9.287 1.00 0.00 C ATOM 578 CG ASP A 345 -0.286 7.727 9.425 1.00 0.00 C ATOM 579 OD1 ASP A 345 0.370 7.598 8.404 1.00 0.00 O ATOM 580 OD2 ASP A 345 0.181 7.656 10.550 1.00 0.00 O ATOM 0 H ASP A 345 -4.297 7.942 7.523 1.00 0.00 H new ATOM 0 HA ASP A 345 -1.429 8.416 7.210 1.00 0.00 H new ATOM 0 HB2 ASP A 345 -2.028 8.982 9.685 1.00 0.00 H new ATOM 0 HB3 ASP A 345 -2.352 7.269 9.870 1.00 0.00 H new ATOM 585 N VAL A 346 -1.188 5.740 7.420 1.00 0.00 N ATOM 586 CA VAL A 346 -1.221 4.304 7.025 1.00 0.00 C ATOM 587 C VAL A 346 -1.888 3.478 8.142 1.00 0.00 C ATOM 588 O VAL A 346 -1.367 3.392 9.237 1.00 0.00 O ATOM 589 CB VAL A 346 0.214 3.809 6.825 1.00 0.00 C ATOM 590 CG1 VAL A 346 1.142 4.513 7.817 1.00 0.00 C ATOM 591 CG2 VAL A 346 0.266 2.299 7.066 1.00 0.00 C ATOM 0 H VAL A 346 -0.272 6.094 7.696 1.00 0.00 H new ATOM 0 HA VAL A 346 -1.787 4.191 6.101 1.00 0.00 H new ATOM 0 HB VAL A 346 0.536 4.030 5.808 1.00 0.00 H new ATOM 0 HG11 VAL A 346 2.163 4.160 7.674 1.00 0.00 H new ATOM 0 HG12 VAL A 346 1.104 5.589 7.650 1.00 0.00 H new ATOM 0 HG13 VAL A 346 0.821 4.292 8.835 1.00 0.00 H new ATOM 0 HG21 VAL A 346 1.286 1.943 6.924 1.00 0.00 H new ATOM 0 HG22 VAL A 346 -0.056 2.082 8.084 1.00 0.00 H new ATOM 0 HG23 VAL A 346 -0.395 1.795 6.361 1.00 0.00 H new ATOM 601 N PRO A 347 -3.029 2.868 7.882 1.00 0.00 N ATOM 602 CA PRO A 347 -3.746 2.043 8.903 1.00 0.00 C ATOM 603 C PRO A 347 -2.814 1.064 9.634 1.00 0.00 C ATOM 604 O PRO A 347 -1.774 0.688 9.131 1.00 0.00 O ATOM 605 CB PRO A 347 -4.791 1.285 8.089 1.00 0.00 C ATOM 606 CG PRO A 347 -5.062 2.148 6.902 1.00 0.00 C ATOM 607 CD PRO A 347 -3.767 2.898 6.603 1.00 0.00 C ATOM 0 HA PRO A 347 -4.173 2.663 9.691 1.00 0.00 H new ATOM 0 HB2 PRO A 347 -4.421 0.305 7.787 1.00 0.00 H new ATOM 0 HB3 PRO A 347 -5.698 1.118 8.670 1.00 0.00 H new ATOM 0 HG2 PRO A 347 -5.367 1.545 6.046 1.00 0.00 H new ATOM 0 HG3 PRO A 347 -5.875 2.845 7.107 1.00 0.00 H new ATOM 0 HD2 PRO A 347 -3.202 2.415 5.806 1.00 0.00 H new ATOM 0 HD3 PRO A 347 -3.964 3.920 6.280 1.00 0.00 H new ATOM 615 N LYS A 348 -3.177 0.673 10.826 1.00 0.00 N ATOM 616 CA LYS A 348 -2.317 -0.250 11.622 1.00 0.00 C ATOM 617 C LYS A 348 -2.505 -1.710 11.186 1.00 0.00 C ATOM 618 O LYS A 348 -2.282 -2.621 11.958 1.00 0.00 O ATOM 619 CB LYS A 348 -2.686 -0.116 13.099 1.00 0.00 C ATOM 620 CG LYS A 348 -2.376 1.302 13.576 1.00 0.00 C ATOM 621 CD LYS A 348 -2.636 1.404 15.081 1.00 0.00 C ATOM 622 CE LYS A 348 -2.441 2.852 15.536 1.00 0.00 C ATOM 623 NZ LYS A 348 -3.211 3.084 16.791 1.00 0.00 N ATOM 0 H LYS A 348 -4.042 0.957 11.287 1.00 0.00 H new ATOM 0 HA LYS A 348 -1.274 0.021 11.457 1.00 0.00 H new ATOM 0 HB2 LYS A 348 -3.744 -0.336 13.242 1.00 0.00 H new ATOM 0 HB3 LYS A 348 -2.127 -0.841 13.691 1.00 0.00 H new ATOM 0 HG2 LYS A 348 -1.337 1.551 13.358 1.00 0.00 H new ATOM 0 HG3 LYS A 348 -2.996 2.021 13.040 1.00 0.00 H new ATOM 0 HD2 LYS A 348 -3.649 1.073 15.309 1.00 0.00 H new ATOM 0 HD3 LYS A 348 -1.957 0.747 15.624 1.00 0.00 H new ATOM 0 HE2 LYS A 348 -1.383 3.053 15.703 1.00 0.00 H new ATOM 0 HE3 LYS A 348 -2.777 3.538 14.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 348 -3.080 4.068 17.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 348 -4.221 2.908 16.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 348 -2.870 2.438 17.532 1.00 0.00 H new ATOM 637 N GLY A 349 -2.893 -1.947 9.961 1.00 0.00 N ATOM 638 CA GLY A 349 -3.069 -3.357 9.496 1.00 0.00 C ATOM 639 C GLY A 349 -4.557 -3.711 9.408 1.00 0.00 C ATOM 640 O GLY A 349 -4.916 -4.785 8.969 1.00 0.00 O ATOM 0 H GLY A 349 -3.095 -1.230 9.264 1.00 0.00 H new ATOM 0 HA2 GLY A 349 -2.600 -3.486 8.520 1.00 0.00 H new ATOM 0 HA3 GLY A 349 -2.567 -4.038 10.183 1.00 0.00 H new ATOM 644 N ASP A 350 -5.427 -2.830 9.824 1.00 0.00 N ATOM 645 CA ASP A 350 -6.887 -3.137 9.766 1.00 0.00 C ATOM 646 C ASP A 350 -7.547 -2.380 8.608 1.00 0.00 C ATOM 647 O ASP A 350 -8.519 -1.677 8.795 1.00 0.00 O ATOM 648 CB ASP A 350 -7.543 -2.717 11.084 1.00 0.00 C ATOM 649 CG ASP A 350 -7.018 -3.598 12.218 1.00 0.00 C ATOM 650 OD1 ASP A 350 -6.397 -4.605 11.922 1.00 0.00 O ATOM 651 OD2 ASP A 350 -7.249 -3.252 13.366 1.00 0.00 O ATOM 0 H ASP A 350 -5.191 -1.912 10.201 1.00 0.00 H new ATOM 0 HA ASP A 350 -7.018 -4.207 9.607 1.00 0.00 H new ATOM 0 HB2 ASP A 350 -7.326 -1.669 11.293 1.00 0.00 H new ATOM 0 HB3 ASP A 350 -8.626 -2.810 11.009 1.00 0.00 H new ATOM 656 N TRP A 351 -7.030 -2.510 7.416 1.00 0.00 N ATOM 657 CA TRP A 351 -7.642 -1.787 6.264 1.00 0.00 C ATOM 658 C TRP A 351 -7.579 -2.647 5.001 1.00 0.00 C ATOM 659 O TRP A 351 -6.763 -3.536 4.874 1.00 0.00 O ATOM 660 CB TRP A 351 -6.882 -0.486 6.030 1.00 0.00 C ATOM 661 CG TRP A 351 -6.961 -0.085 4.591 1.00 0.00 C ATOM 662 CD1 TRP A 351 -7.907 0.717 4.050 1.00 0.00 C ATOM 663 CD2 TRP A 351 -6.059 -0.441 3.505 1.00 0.00 C ATOM 664 NE1 TRP A 351 -7.638 0.879 2.700 1.00 0.00 N ATOM 665 CE2 TRP A 351 -6.507 0.183 2.318 1.00 0.00 C ATOM 666 CE3 TRP A 351 -4.906 -1.235 3.438 1.00 0.00 C ATOM 667 CZ2 TRP A 351 -5.825 0.022 1.109 1.00 0.00 C ATOM 668 CZ3 TRP A 351 -4.222 -1.398 2.226 1.00 0.00 C ATOM 669 CH2 TRP A 351 -4.677 -0.770 1.064 1.00 0.00 C ATOM 0 H TRP A 351 -6.216 -3.082 7.191 1.00 0.00 H new ATOM 0 HA TRP A 351 -8.686 -1.574 6.492 1.00 0.00 H new ATOM 0 HB2 TRP A 351 -7.298 0.303 6.657 1.00 0.00 H new ATOM 0 HB3 TRP A 351 -5.839 -0.609 6.323 1.00 0.00 H new ATOM 0 HD1 TRP A 351 -8.736 1.159 4.583 1.00 0.00 H new ATOM 0 HE1 TRP A 351 -8.205 1.443 2.067 1.00 0.00 H new ATOM 0 HE3 TRP A 351 -4.541 -1.726 4.328 1.00 0.00 H new ATOM 0 HZ2 TRP A 351 -6.185 0.508 0.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 351 -3.336 -2.014 2.190 1.00 0.00 H new ATOM 0 HH2 TRP A 351 -4.142 -0.897 0.134 1.00 0.00 H new ATOM 680 N ARG A 352 -8.444 -2.373 4.067 1.00 0.00 N ATOM 681 CA ARG A 352 -8.467 -3.147 2.801 1.00 0.00 C ATOM 682 C ARG A 352 -8.620 -2.167 1.634 1.00 0.00 C ATOM 683 O ARG A 352 -9.094 -1.062 1.807 1.00 0.00 O ATOM 684 CB ARG A 352 -9.654 -4.106 2.827 1.00 0.00 C ATOM 685 CG ARG A 352 -9.515 -5.064 4.009 1.00 0.00 C ATOM 686 CD ARG A 352 -10.707 -6.018 4.021 1.00 0.00 C ATOM 687 NE ARG A 352 -10.480 -7.121 3.044 1.00 0.00 N ATOM 688 CZ ARG A 352 -9.891 -8.224 3.424 1.00 0.00 C ATOM 689 NH1 ARG A 352 -9.462 -8.350 4.650 1.00 0.00 N ATOM 690 NH2 ARG A 352 -9.726 -9.199 2.573 1.00 0.00 N ATOM 0 H ARG A 352 -9.145 -1.635 4.130 1.00 0.00 H new ATOM 0 HA ARG A 352 -7.545 -3.717 2.685 1.00 0.00 H new ATOM 0 HB2 ARG A 352 -10.585 -3.545 2.908 1.00 0.00 H new ATOM 0 HB3 ARG A 352 -9.701 -4.668 1.894 1.00 0.00 H new ATOM 0 HG2 ARG A 352 -8.584 -5.626 3.930 1.00 0.00 H new ATOM 0 HG3 ARG A 352 -9.472 -4.505 4.943 1.00 0.00 H new ATOM 0 HD2 ARG A 352 -10.846 -6.428 5.021 1.00 0.00 H new ATOM 0 HD3 ARG A 352 -11.619 -5.478 3.768 1.00 0.00 H new ATOM 0 HE ARG A 352 -10.785 -7.014 2.077 1.00 0.00 H new ATOM 0 HH11 ARG A 352 -9.586 -7.586 5.315 1.00 0.00 H new ATOM 0 HH12 ARG A 352 -9.003 -9.212 4.944 1.00 0.00 H new ATOM 0 HH21 ARG A 352 -10.056 -9.100 1.613 1.00 0.00 H new ATOM 0 HH22 ARG A 352 -9.267 -10.061 2.868 1.00 0.00 H new ATOM 704 N CYS A 353 -8.229 -2.549 0.449 1.00 0.00 N ATOM 705 CA CYS A 353 -8.366 -1.616 -0.703 1.00 0.00 C ATOM 706 C CYS A 353 -9.751 -1.806 -1.341 1.00 0.00 C ATOM 707 O CYS A 353 -10.457 -2.740 -1.012 1.00 0.00 O ATOM 708 CB CYS A 353 -7.265 -1.896 -1.726 1.00 0.00 C ATOM 709 SG CYS A 353 -7.791 -3.213 -2.839 1.00 0.00 S ATOM 0 H CYS A 353 -7.824 -3.459 0.230 1.00 0.00 H new ATOM 0 HA CYS A 353 -8.268 -0.586 -0.360 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -7.045 -0.992 -2.295 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -6.346 -2.183 -1.216 1.00 0.00 H new ATOM 0 HG CYS A 353 -7.810 -2.767 -4.060 1.00 0.00 H new ATOM 714 N PRO A 354 -10.161 -0.928 -2.229 1.00 0.00 N ATOM 715 CA PRO A 354 -11.505 -1.025 -2.876 1.00 0.00 C ATOM 716 C PRO A 354 -11.677 -2.302 -3.702 1.00 0.00 C ATOM 717 O PRO A 354 -12.771 -2.811 -3.853 1.00 0.00 O ATOM 718 CB PRO A 354 -11.583 0.208 -3.787 1.00 0.00 C ATOM 719 CG PRO A 354 -10.497 1.123 -3.326 1.00 0.00 C ATOM 720 CD PRO A 354 -9.409 0.236 -2.730 1.00 0.00 C ATOM 0 HA PRO A 354 -12.294 -1.061 -2.125 1.00 0.00 H new ATOM 0 HB2 PRO A 354 -11.444 -0.068 -4.832 1.00 0.00 H new ATOM 0 HB3 PRO A 354 -12.558 0.689 -3.711 1.00 0.00 H new ATOM 0 HG2 PRO A 354 -10.107 1.711 -4.156 1.00 0.00 H new ATOM 0 HG3 PRO A 354 -10.872 1.828 -2.584 1.00 0.00 H new ATOM 0 HD2 PRO A 354 -8.671 -0.053 -3.478 1.00 0.00 H new ATOM 0 HD3 PRO A 354 -8.870 0.742 -1.929 1.00 0.00 H new ATOM 823 N ALA B 363 -3.707 -1.825 7.406 1.00 0.00 N ATOM 824 CA ALA B 363 -2.712 -1.827 6.301 1.00 0.00 C ATOM 825 C ALA B 363 -1.316 -2.017 6.878 1.00 0.00 C ATOM 826 O ALA B 363 -1.066 -1.729 8.031 1.00 0.00 O ATOM 827 CB ALA B 363 -2.761 -0.492 5.555 1.00 0.00 C ATOM 0 HA ALA B 363 -2.946 -2.639 5.613 1.00 0.00 H new ATOM 0 HB1 ALA B 363 -2.030 -0.500 4.747 1.00 0.00 H new ATOM 0 HB2 ALA B 363 -3.758 -0.343 5.141 1.00 0.00 H new ATOM 0 HB3 ALA B 363 -2.530 0.319 6.245 1.00 0.00 H new ATOM 835 N ARG B 364 -0.404 -2.491 6.077 1.00 0.00 N ATOM 836 CA ARG B 364 0.986 -2.693 6.567 1.00 0.00 C ATOM 837 C ARG B 364 1.924 -1.785 5.769 1.00 0.00 C ATOM 838 O ARG B 364 1.812 -1.661 4.566 1.00 0.00 O ATOM 839 CB ARG B 364 1.361 -4.164 6.388 1.00 0.00 C ATOM 840 CG ARG B 364 0.537 -5.003 7.365 1.00 0.00 C ATOM 841 CD ARG B 364 0.476 -6.450 6.878 1.00 0.00 C ATOM 842 NE ARG B 364 1.830 -7.065 6.961 1.00 0.00 N ATOM 843 CZ ARG B 364 2.137 -8.069 6.187 1.00 0.00 C ATOM 844 NH1 ARG B 364 1.257 -8.534 5.340 1.00 0.00 N ATOM 845 NH2 ARG B 364 3.323 -8.608 6.258 1.00 0.00 N ATOM 0 H ARG B 364 -0.562 -2.748 5.103 1.00 0.00 H new ATOM 0 HA ARG B 364 1.069 -2.439 7.624 1.00 0.00 H new ATOM 0 HB2 ARG B 364 1.169 -4.481 5.363 1.00 0.00 H new ATOM 0 HB3 ARG B 364 2.426 -4.307 6.572 1.00 0.00 H new ATOM 0 HG2 ARG B 364 0.982 -4.962 8.359 1.00 0.00 H new ATOM 0 HG3 ARG B 364 -0.470 -4.595 7.450 1.00 0.00 H new ATOM 0 HD2 ARG B 364 -0.230 -7.018 7.484 1.00 0.00 H new ATOM 0 HD3 ARG B 364 0.113 -6.483 5.851 1.00 0.00 H new ATOM 0 HE ARG B 364 2.516 -6.702 7.622 1.00 0.00 H new ATOM 0 HH11 ARG B 364 0.330 -8.112 5.284 1.00 0.00 H new ATOM 0 HH12 ARG B 364 1.497 -9.319 4.735 1.00 0.00 H new ATOM 0 HH21 ARG B 364 4.010 -8.244 6.919 1.00 0.00 H new ATOM 0 HH22 ARG B 364 3.563 -9.393 5.653 1.00 0.00 H new ATOM 859 N THR B 365 2.829 -1.125 6.439 1.00 0.00 N ATOM 860 CA THR B 365 3.756 -0.192 5.736 1.00 0.00 C ATOM 861 C THR B 365 4.803 -0.966 4.935 1.00 0.00 C ATOM 862 O THR B 365 5.376 -1.928 5.407 1.00 0.00 O ATOM 863 CB THR B 365 4.460 0.690 6.770 1.00 0.00 C ATOM 864 OG1 THR B 365 3.664 1.837 7.033 1.00 0.00 O ATOM 865 CG2 THR B 365 5.829 1.122 6.240 1.00 0.00 C ATOM 0 H THR B 365 2.967 -1.192 7.447 1.00 0.00 H new ATOM 0 HA THR B 365 3.177 0.423 5.047 1.00 0.00 H new ATOM 0 HB THR B 365 4.598 0.125 7.692 1.00 0.00 H new ATOM 0 HG1 THR B 365 3.178 1.712 7.875 1.00 0.00 H new ATOM 0 HG21 THR B 365 6.325 1.749 6.981 1.00 0.00 H new ATOM 0 HG22 THR B 365 6.439 0.240 6.045 1.00 0.00 H new ATOM 0 HG23 THR B 365 5.700 1.685 5.316 1.00 0.00 H new ATOM 873 N LYS B 366 5.067 -0.530 3.731 1.00 0.00 N ATOM 874 CA LYS B 366 6.093 -1.209 2.895 1.00 0.00 C ATOM 875 C LYS B 366 7.063 -0.159 2.352 1.00 0.00 C ATOM 876 O LYS B 366 6.657 0.884 1.855 1.00 0.00 O ATOM 877 CB LYS B 366 5.425 -1.943 1.727 1.00 0.00 C ATOM 878 CG LYS B 366 5.787 -3.429 1.775 1.00 0.00 C ATOM 879 CD LYS B 366 4.990 -4.115 2.887 1.00 0.00 C ATOM 880 CE LYS B 366 5.539 -5.524 3.115 1.00 0.00 C ATOM 881 NZ LYS B 366 6.331 -5.947 1.925 1.00 0.00 N ATOM 0 H LYS B 366 4.613 0.271 3.292 1.00 0.00 H new ATOM 0 HA LYS B 366 6.631 -1.936 3.503 1.00 0.00 H new ATOM 0 HB2 LYS B 366 4.343 -1.821 1.779 1.00 0.00 H new ATOM 0 HB3 LYS B 366 5.749 -1.511 0.780 1.00 0.00 H new ATOM 0 HG2 LYS B 366 5.570 -3.898 0.815 1.00 0.00 H new ATOM 0 HG3 LYS B 366 6.856 -3.548 1.953 1.00 0.00 H new ATOM 0 HD2 LYS B 366 5.056 -3.534 3.807 1.00 0.00 H new ATOM 0 HD3 LYS B 366 3.935 -4.164 2.616 1.00 0.00 H new ATOM 0 HE2 LYS B 366 6.165 -5.542 4.007 1.00 0.00 H new ATOM 0 HE3 LYS B 366 4.719 -6.222 3.287 1.00 0.00 H new ATOM 0 HZ1 LYS B 366 6.547 -6.962 1.995 1.00 0.00 H new ATOM 0 HZ2 LYS B 366 5.781 -5.768 1.061 1.00 0.00 H new ATOM 0 HZ3 LYS B 366 7.219 -5.406 1.889 1.00 0.00 H new ATOM 895 N GLN B 367 8.341 -0.434 2.457 1.00 0.00 N ATOM 896 CA GLN B 367 9.381 0.518 1.969 1.00 0.00 C ATOM 897 C GLN B 367 10.113 -0.087 0.772 1.00 0.00 C ATOM 898 O GLN B 367 10.409 -1.265 0.752 1.00 0.00 O ATOM 899 CB GLN B 367 10.398 0.769 3.083 1.00 0.00 C ATOM 900 CG GLN B 367 11.491 1.715 2.576 1.00 0.00 C ATOM 901 CD GLN B 367 12.415 2.097 3.733 1.00 0.00 C ATOM 902 OE1 GLN B 367 12.145 1.773 4.874 1.00 0.00 O ATOM 903 NE2 GLN B 367 13.501 2.777 3.487 1.00 0.00 N ATOM 0 H GLN B 367 8.710 -1.292 2.867 1.00 0.00 H new ATOM 0 HA GLN B 367 8.901 1.452 1.677 1.00 0.00 H new ATOM 0 HB2 GLN B 367 9.902 1.202 3.952 1.00 0.00 H new ATOM 0 HB3 GLN B 367 10.840 -0.174 3.406 1.00 0.00 H new ATOM 0 HG2 GLN B 367 12.064 1.234 1.783 1.00 0.00 H new ATOM 0 HG3 GLN B 367 11.041 2.610 2.146 1.00 0.00 H new ATOM 0 HE21 GLN B 367 13.727 3.048 2.530 1.00 0.00 H new ATOM 0 HE22 GLN B 367 14.124 3.037 4.252 1.00 0.00 H new