USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 357 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 327 CYS SG : rot -44:sc= -6.74! USER MOD Set 1.2: A 330 CYS SG : rot -38:sc= -1.15! USER MOD Set 1.3: A 353 CYS SG : rot 130:sc= -1.83 USER MOD Set 2.1: A 312 CYS SG : rot -144:sc= 0.856 USER MOD Set 2.2: A 315 CYS SG : rot 124:sc= 0.224 USER MOD Set 2.3: A 335 HIS : no HD1:sc= -2.8 K(o=-4.1,f=-5.5) USER MOD Set 2.4: A 338 CYS SG : rot 53:sc= -2.4! USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 319 ASN : amide:sc= -0.518 K(o=-0.52,f=-1) USER MOD Single : A 333 SER OG : rot 78:sc= -0.112 USER MOD Single : A 334 TYR OH : rot 56:sc= 0.295 USER MOD Single : A 336 THR OG1 : rot -179:sc= -1.13! USER MOD Single : A 344 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 348 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 365 THR OG1 : rot 71:sc= 0.0848 USER MOD Single : B 366 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 367 GLN : amide:sc= -0.171 K(o=-0.17,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 311 5.534 -3.647 -4.401 1.00 0.00 N ATOM 82 CA VAL A 311 5.606 -2.174 -4.228 1.00 0.00 C ATOM 83 C VAL A 311 4.304 -1.559 -4.752 1.00 0.00 C ATOM 84 O VAL A 311 3.471 -2.249 -5.305 1.00 0.00 O ATOM 85 CB VAL A 311 6.800 -1.633 -5.007 1.00 0.00 C ATOM 86 CG1 VAL A 311 8.091 -1.949 -4.249 1.00 0.00 C ATOM 87 CG2 VAL A 311 6.853 -2.309 -6.379 1.00 0.00 C ATOM 0 HA VAL A 311 5.731 -1.918 -3.176 1.00 0.00 H new ATOM 0 HB VAL A 311 6.697 -0.554 -5.125 1.00 0.00 H new ATOM 0 HG11 VAL A 311 8.944 -1.562 -4.806 1.00 0.00 H new ATOM 0 HG12 VAL A 311 8.059 -1.482 -3.265 1.00 0.00 H new ATOM 0 HG13 VAL A 311 8.191 -3.028 -4.135 1.00 0.00 H new ATOM 0 HG21 VAL A 311 7.705 -1.926 -6.941 1.00 0.00 H new ATOM 0 HG22 VAL A 311 6.958 -3.386 -6.250 1.00 0.00 H new ATOM 0 HG23 VAL A 311 5.934 -2.097 -6.925 1.00 0.00 H new ATOM 97 N CYS A 312 4.105 -0.280 -4.581 1.00 0.00 N ATOM 98 CA CYS A 312 2.840 0.328 -5.069 1.00 0.00 C ATOM 99 C CYS A 312 2.614 -0.138 -6.502 1.00 0.00 C ATOM 100 O CYS A 312 3.340 0.214 -7.409 1.00 0.00 O ATOM 101 CB CYS A 312 2.960 1.853 -5.033 1.00 0.00 C ATOM 102 SG CYS A 312 1.596 2.615 -5.954 1.00 0.00 S ATOM 0 H CYS A 312 4.757 0.362 -4.130 1.00 0.00 H new ATOM 0 HA CYS A 312 2.003 0.026 -4.439 1.00 0.00 H new ATOM 0 HB2 CYS A 312 2.949 2.201 -4.000 1.00 0.00 H new ATOM 0 HB3 CYS A 312 3.914 2.160 -5.463 1.00 0.00 H new ATOM 0 HG CYS A 312 2.023 3.685 -6.556 1.00 0.00 H new ATOM 107 N LEU A 313 1.611 -0.942 -6.702 1.00 0.00 N ATOM 108 CA LEU A 313 1.328 -1.457 -8.063 1.00 0.00 C ATOM 109 C LEU A 313 1.185 -0.286 -9.033 1.00 0.00 C ATOM 110 O LEU A 313 1.631 -0.343 -10.162 1.00 0.00 O ATOM 111 CB LEU A 313 0.031 -2.267 -8.018 1.00 0.00 C ATOM 112 CG LEU A 313 0.317 -3.719 -8.400 1.00 0.00 C ATOM 113 CD1 LEU A 313 1.341 -4.311 -7.429 1.00 0.00 C ATOM 114 CD2 LEU A 313 -0.982 -4.528 -8.322 1.00 0.00 C ATOM 0 H LEU A 313 0.972 -1.265 -5.975 1.00 0.00 H new ATOM 0 HA LEU A 313 2.145 -2.093 -8.403 1.00 0.00 H new ATOM 0 HB2 LEU A 313 -0.403 -2.222 -7.019 1.00 0.00 H new ATOM 0 HB3 LEU A 313 -0.701 -1.838 -8.702 1.00 0.00 H new ATOM 0 HG LEU A 313 0.714 -3.757 -9.415 1.00 0.00 H new ATOM 0 HD11 LEU A 313 1.545 -5.346 -7.702 1.00 0.00 H new ATOM 0 HD12 LEU A 313 2.265 -3.734 -7.478 1.00 0.00 H new ATOM 0 HD13 LEU A 313 0.944 -4.274 -6.415 1.00 0.00 H new ATOM 0 HD21 LEU A 313 -0.782 -5.564 -8.594 1.00 0.00 H new ATOM 0 HD22 LEU A 313 -1.375 -4.489 -7.306 1.00 0.00 H new ATOM 0 HD23 LEU A 313 -1.715 -4.107 -9.011 1.00 0.00 H new ATOM 126 N LEU A 314 0.565 0.774 -8.602 1.00 0.00 N ATOM 127 CA LEU A 314 0.388 1.947 -9.497 1.00 0.00 C ATOM 128 C LEU A 314 1.749 2.597 -9.799 1.00 0.00 C ATOM 129 O LEU A 314 2.042 2.925 -10.932 1.00 0.00 O ATOM 130 CB LEU A 314 -0.563 2.941 -8.822 1.00 0.00 C ATOM 131 CG LEU A 314 -1.860 2.215 -8.445 1.00 0.00 C ATOM 132 CD1 LEU A 314 -2.878 3.207 -7.880 1.00 0.00 C ATOM 133 CD2 LEU A 314 -2.447 1.555 -9.687 1.00 0.00 C ATOM 0 H LEU A 314 0.172 0.879 -7.666 1.00 0.00 H new ATOM 0 HA LEU A 314 -0.042 1.631 -10.447 1.00 0.00 H new ATOM 0 HB2 LEU A 314 -0.096 3.364 -7.932 1.00 0.00 H new ATOM 0 HB3 LEU A 314 -0.778 3.772 -9.494 1.00 0.00 H new ATOM 0 HG LEU A 314 -1.636 1.462 -7.689 1.00 0.00 H new ATOM 0 HD11 LEU A 314 -3.794 2.678 -7.617 1.00 0.00 H new ATOM 0 HD12 LEU A 314 -2.466 3.684 -6.991 1.00 0.00 H new ATOM 0 HD13 LEU A 314 -3.100 3.967 -8.629 1.00 0.00 H new ATOM 0 HD21 LEU A 314 -3.369 1.038 -9.423 1.00 0.00 H new ATOM 0 HD22 LEU A 314 -2.660 2.316 -10.437 1.00 0.00 H new ATOM 0 HD23 LEU A 314 -1.732 0.838 -10.090 1.00 0.00 H new ATOM 145 N CYS A 315 2.594 2.772 -8.815 1.00 0.00 N ATOM 146 CA CYS A 315 3.935 3.385 -9.086 1.00 0.00 C ATOM 147 C CYS A 315 4.959 2.280 -9.312 1.00 0.00 C ATOM 148 O CYS A 315 5.444 2.074 -10.407 1.00 0.00 O ATOM 149 CB CYS A 315 4.415 4.228 -7.902 1.00 0.00 C ATOM 150 SG CYS A 315 3.234 5.539 -7.543 1.00 0.00 S ATOM 0 H CYS A 315 2.418 2.520 -7.842 1.00 0.00 H new ATOM 0 HA CYS A 315 3.835 4.022 -9.965 1.00 0.00 H new ATOM 0 HB2 CYS A 315 4.542 3.594 -7.024 1.00 0.00 H new ATOM 0 HB3 CYS A 315 5.390 4.660 -8.127 1.00 0.00 H new ATOM 0 HG CYS A 315 2.851 5.451 -6.304 1.00 0.00 H new ATOM 155 N GLY A 316 5.307 1.585 -8.265 1.00 0.00 N ATOM 156 CA GLY A 316 6.319 0.508 -8.378 1.00 0.00 C ATOM 157 C GLY A 316 7.589 0.955 -7.653 1.00 0.00 C ATOM 158 O GLY A 316 8.553 0.224 -7.553 1.00 0.00 O ATOM 0 H GLY A 316 4.927 1.722 -7.328 1.00 0.00 H new ATOM 0 HA2 GLY A 316 5.939 -0.416 -7.941 1.00 0.00 H new ATOM 0 HA3 GLY A 316 6.535 0.300 -9.426 1.00 0.00 H new ATOM 162 N SER A 317 7.581 2.152 -7.128 1.00 0.00 N ATOM 163 CA SER A 317 8.770 2.653 -6.386 1.00 0.00 C ATOM 164 C SER A 317 8.658 2.193 -4.934 1.00 0.00 C ATOM 165 O SER A 317 9.644 1.978 -4.260 1.00 0.00 O ATOM 166 CB SER A 317 8.803 4.181 -6.440 1.00 0.00 C ATOM 167 OG SER A 317 8.816 4.601 -7.799 1.00 0.00 O ATOM 0 H SER A 317 6.799 2.804 -7.183 1.00 0.00 H new ATOM 0 HA SER A 317 9.684 2.265 -6.834 1.00 0.00 H new ATOM 0 HB2 SER A 317 7.934 4.594 -5.928 1.00 0.00 H new ATOM 0 HB3 SER A 317 9.686 4.556 -5.923 1.00 0.00 H new ATOM 0 HG SER A 317 8.835 5.580 -7.839 1.00 0.00 H new ATOM 173 N GLY A 318 7.449 2.029 -4.466 1.00 0.00 N ATOM 174 CA GLY A 318 7.211 1.568 -3.067 1.00 0.00 C ATOM 175 C GLY A 318 8.299 2.071 -2.115 1.00 0.00 C ATOM 176 O GLY A 318 8.606 1.432 -1.129 1.00 0.00 O ATOM 0 H GLY A 318 6.600 2.199 -5.005 1.00 0.00 H new ATOM 0 HA2 GLY A 318 6.238 1.922 -2.727 1.00 0.00 H new ATOM 0 HA3 GLY A 318 7.180 0.479 -3.042 1.00 0.00 H new ATOM 180 N ASN A 319 8.886 3.202 -2.386 1.00 0.00 N ATOM 181 CA ASN A 319 9.942 3.710 -1.478 1.00 0.00 C ATOM 182 C ASN A 319 9.315 4.542 -0.360 1.00 0.00 C ATOM 183 O ASN A 319 9.888 4.695 0.700 1.00 0.00 O ATOM 184 CB ASN A 319 10.911 4.576 -2.279 1.00 0.00 C ATOM 185 CG ASN A 319 10.324 5.978 -2.445 1.00 0.00 C ATOM 186 OD1 ASN A 319 10.512 6.832 -1.602 1.00 0.00 O ATOM 187 ND2 ASN A 319 9.614 6.252 -3.506 1.00 0.00 N ATOM 0 H ASN A 319 8.680 3.791 -3.193 1.00 0.00 H new ATOM 0 HA ASN A 319 10.475 2.869 -1.035 1.00 0.00 H new ATOM 0 HB2 ASN A 319 11.873 4.631 -1.769 1.00 0.00 H new ATOM 0 HB3 ASN A 319 11.093 4.128 -3.256 1.00 0.00 H new ATOM 0 HD21 ASN A 319 9.217 7.184 -3.627 1.00 0.00 H new ATOM 0 HD22 ASN A 319 9.457 5.534 -4.214 1.00 0.00 H new ATOM 194 N ASP A 320 8.142 5.072 -0.583 1.00 0.00 N ATOM 195 CA ASP A 320 7.480 5.895 0.473 1.00 0.00 C ATOM 196 C ASP A 320 6.966 4.974 1.584 1.00 0.00 C ATOM 197 O ASP A 320 5.822 4.564 1.590 1.00 0.00 O ATOM 198 CB ASP A 320 6.311 6.662 -0.143 1.00 0.00 C ATOM 199 CG ASP A 320 6.843 7.670 -1.162 1.00 0.00 C ATOM 200 OD1 ASP A 320 8.038 7.915 -1.157 1.00 0.00 O ATOM 201 OD2 ASP A 320 6.045 8.183 -1.931 1.00 0.00 O ATOM 0 H ASP A 320 7.613 4.971 -1.449 1.00 0.00 H new ATOM 0 HA ASP A 320 8.195 6.603 0.892 1.00 0.00 H new ATOM 0 HB2 ASP A 320 5.622 5.969 -0.626 1.00 0.00 H new ATOM 0 HB3 ASP A 320 5.750 7.178 0.636 1.00 0.00 H new ATOM 206 N GLU A 321 7.816 4.634 2.510 1.00 0.00 N ATOM 207 CA GLU A 321 7.411 3.722 3.618 1.00 0.00 C ATOM 208 C GLU A 321 6.180 4.227 4.367 1.00 0.00 C ATOM 209 O GLU A 321 5.287 3.469 4.692 1.00 0.00 O ATOM 210 CB GLU A 321 8.561 3.590 4.607 1.00 0.00 C ATOM 211 CG GLU A 321 8.161 2.588 5.687 1.00 0.00 C ATOM 212 CD GLU A 321 9.341 2.338 6.626 1.00 0.00 C ATOM 213 OE1 GLU A 321 10.363 2.979 6.443 1.00 0.00 O ATOM 214 OE2 GLU A 321 9.204 1.510 7.511 1.00 0.00 O ATOM 0 H GLU A 321 8.785 4.951 2.548 1.00 0.00 H new ATOM 0 HA GLU A 321 7.163 2.759 3.171 1.00 0.00 H new ATOM 0 HB2 GLU A 321 9.463 3.255 4.096 1.00 0.00 H new ATOM 0 HB3 GLU A 321 8.789 4.558 5.054 1.00 0.00 H new ATOM 0 HG2 GLU A 321 7.310 2.969 6.252 1.00 0.00 H new ATOM 0 HG3 GLU A 321 7.845 1.651 5.228 1.00 0.00 H new ATOM 221 N ASP A 322 6.137 5.483 4.682 1.00 0.00 N ATOM 222 CA ASP A 322 4.981 6.013 5.453 1.00 0.00 C ATOM 223 C ASP A 322 3.711 6.013 4.604 1.00 0.00 C ATOM 224 O ASP A 322 2.616 6.078 5.127 1.00 0.00 O ATOM 225 CB ASP A 322 5.286 7.445 5.895 1.00 0.00 C ATOM 226 CG ASP A 322 6.439 7.435 6.901 1.00 0.00 C ATOM 227 OD1 ASP A 322 6.770 6.363 7.381 1.00 0.00 O ATOM 228 OD2 ASP A 322 6.970 8.498 7.175 1.00 0.00 O ATOM 0 H ASP A 322 6.851 6.170 4.441 1.00 0.00 H new ATOM 0 HA ASP A 322 4.820 5.372 6.320 1.00 0.00 H new ATOM 0 HB2 ASP A 322 5.549 8.055 5.031 1.00 0.00 H new ATOM 0 HB3 ASP A 322 4.401 7.894 6.345 1.00 0.00 H new ATOM 233 N ARG A 323 3.839 5.986 3.306 1.00 0.00 N ATOM 234 CA ARG A 323 2.622 6.037 2.451 1.00 0.00 C ATOM 235 C ARG A 323 2.312 4.692 1.789 1.00 0.00 C ATOM 236 O ARG A 323 1.187 4.448 1.406 1.00 0.00 O ATOM 237 CB ARG A 323 2.838 7.089 1.376 1.00 0.00 C ATOM 238 CG ARG A 323 3.283 8.402 2.028 1.00 0.00 C ATOM 239 CD ARG A 323 2.207 8.893 2.996 1.00 0.00 C ATOM 240 NE ARG A 323 2.410 10.344 3.269 1.00 0.00 N ATOM 241 CZ ARG A 323 1.406 11.081 3.657 1.00 0.00 C ATOM 242 NH1 ARG A 323 0.223 10.548 3.804 1.00 0.00 N ATOM 243 NH2 ARG A 323 1.583 12.351 3.895 1.00 0.00 N ATOM 0 H ARG A 323 4.726 5.931 2.805 1.00 0.00 H new ATOM 0 HA ARG A 323 1.771 6.285 3.086 1.00 0.00 H new ATOM 0 HB2 ARG A 323 3.592 6.749 0.666 1.00 0.00 H new ATOM 0 HB3 ARG A 323 1.917 7.244 0.813 1.00 0.00 H new ATOM 0 HG2 ARG A 323 4.223 8.254 2.560 1.00 0.00 H new ATOM 0 HG3 ARG A 323 3.466 9.155 1.262 1.00 0.00 H new ATOM 0 HD2 ARG A 323 1.217 8.727 2.571 1.00 0.00 H new ATOM 0 HD3 ARG A 323 2.254 8.327 3.926 1.00 0.00 H new ATOM 0 HE ARG A 323 3.334 10.761 3.152 1.00 0.00 H new ATOM 0 HH11 ARG A 323 0.084 9.555 3.615 1.00 0.00 H new ATOM 0 HH12 ARG A 323 -0.562 11.124 4.107 1.00 0.00 H new ATOM 0 HH21 ARG A 323 2.506 12.768 3.778 1.00 0.00 H new ATOM 0 HH22 ARG A 323 0.798 12.927 4.198 1.00 0.00 H new ATOM 257 N LEU A 324 3.268 3.820 1.617 1.00 0.00 N ATOM 258 CA LEU A 324 2.930 2.540 0.944 1.00 0.00 C ATOM 259 C LEU A 324 2.171 1.632 1.915 1.00 0.00 C ATOM 260 O LEU A 324 2.723 1.134 2.875 1.00 0.00 O ATOM 261 CB LEU A 324 4.215 1.856 0.480 1.00 0.00 C ATOM 262 CG LEU A 324 3.859 0.623 -0.343 1.00 0.00 C ATOM 263 CD1 LEU A 324 3.168 1.054 -1.628 1.00 0.00 C ATOM 264 CD2 LEU A 324 5.127 -0.151 -0.704 1.00 0.00 C ATOM 0 H LEU A 324 4.240 3.934 1.905 1.00 0.00 H new ATOM 0 HA LEU A 324 2.297 2.738 0.079 1.00 0.00 H new ATOM 0 HB2 LEU A 324 4.813 2.545 -0.116 1.00 0.00 H new ATOM 0 HB3 LEU A 324 4.820 1.571 1.340 1.00 0.00 H new ATOM 0 HG LEU A 324 3.198 -0.013 0.245 1.00 0.00 H new ATOM 0 HD11 LEU A 324 2.913 0.173 -2.217 1.00 0.00 H new ATOM 0 HD12 LEU A 324 2.259 1.604 -1.385 1.00 0.00 H new ATOM 0 HD13 LEU A 324 3.837 1.694 -2.203 1.00 0.00 H new ATOM 0 HD21 LEU A 324 4.862 -1.030 -1.292 1.00 0.00 H new ATOM 0 HD22 LEU A 324 5.790 0.489 -1.286 1.00 0.00 H new ATOM 0 HD23 LEU A 324 5.634 -0.464 0.209 1.00 0.00 H new ATOM 276 N LEU A 325 0.904 1.408 1.661 1.00 0.00 N ATOM 277 CA LEU A 325 0.102 0.530 2.558 1.00 0.00 C ATOM 278 C LEU A 325 -0.198 -0.780 1.833 1.00 0.00 C ATOM 279 O LEU A 325 -0.608 -0.786 0.690 1.00 0.00 O ATOM 280 CB LEU A 325 -1.226 1.197 2.947 1.00 0.00 C ATOM 281 CG LEU A 325 -1.367 2.564 2.280 1.00 0.00 C ATOM 282 CD1 LEU A 325 -1.806 2.366 0.834 1.00 0.00 C ATOM 283 CD2 LEU A 325 -2.432 3.374 3.015 1.00 0.00 C ATOM 0 H LEU A 325 0.393 1.798 0.869 1.00 0.00 H new ATOM 0 HA LEU A 325 0.678 0.347 3.465 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -2.058 0.557 2.653 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -1.277 1.310 4.030 1.00 0.00 H new ATOM 0 HG LEU A 325 -0.414 3.091 2.313 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -1.910 3.337 0.349 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -1.059 1.774 0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -2.764 1.846 0.812 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -2.537 4.351 2.543 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.385 2.846 2.972 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -2.136 3.504 4.056 1.00 0.00 H new ATOM 295 N LEU A 326 0.000 -1.893 2.482 1.00 0.00 N ATOM 296 CA LEU A 326 -0.279 -3.192 1.815 1.00 0.00 C ATOM 297 C LEU A 326 -1.675 -3.682 2.185 1.00 0.00 C ATOM 298 O LEU A 326 -2.020 -3.778 3.349 1.00 0.00 O ATOM 299 CB LEU A 326 0.768 -4.222 2.258 1.00 0.00 C ATOM 300 CG LEU A 326 0.318 -5.639 1.882 1.00 0.00 C ATOM 301 CD1 LEU A 326 1.499 -6.412 1.300 1.00 0.00 C ATOM 302 CD2 LEU A 326 -0.190 -6.356 3.135 1.00 0.00 C ATOM 0 H LEU A 326 0.341 -1.958 3.441 1.00 0.00 H new ATOM 0 HA LEU A 326 -0.229 -3.061 0.734 1.00 0.00 H new ATOM 0 HB2 LEU A 326 1.726 -4.001 1.787 1.00 0.00 H new ATOM 0 HB3 LEU A 326 0.919 -4.156 3.335 1.00 0.00 H new ATOM 0 HG LEU A 326 -0.480 -5.584 1.141 1.00 0.00 H new ATOM 0 HD11 LEU A 326 1.179 -7.419 1.033 1.00 0.00 H new ATOM 0 HD12 LEU A 326 1.866 -5.900 0.410 1.00 0.00 H new ATOM 0 HD13 LEU A 326 2.297 -6.469 2.041 1.00 0.00 H new ATOM 0 HD21 LEU A 326 -0.511 -7.364 2.872 1.00 0.00 H new ATOM 0 HD22 LEU A 326 0.611 -6.411 3.873 1.00 0.00 H new ATOM 0 HD23 LEU A 326 -1.032 -5.805 3.554 1.00 0.00 H new ATOM 314 N CYS A 327 -2.476 -4.012 1.198 1.00 0.00 N ATOM 315 CA CYS A 327 -3.848 -4.522 1.493 1.00 0.00 C ATOM 316 C CYS A 327 -3.764 -6.032 1.669 1.00 0.00 C ATOM 317 O CYS A 327 -3.296 -6.750 0.803 1.00 0.00 O ATOM 318 CB CYS A 327 -4.811 -4.176 0.353 1.00 0.00 C ATOM 319 SG CYS A 327 -5.610 -5.688 -0.269 1.00 0.00 S ATOM 0 H CYS A 327 -2.238 -3.950 0.208 1.00 0.00 H new ATOM 0 HA CYS A 327 -4.228 -4.055 2.402 1.00 0.00 H new ATOM 0 HB2 CYS A 327 -5.567 -3.474 0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 327 -4.269 -3.683 -0.454 1.00 0.00 H new ATOM 0 HG CYS A 327 -4.723 -6.631 -0.385 1.00 0.00 H new ATOM 324 N ASP A 328 -4.190 -6.504 2.805 1.00 0.00 N ATOM 325 CA ASP A 328 -4.123 -7.963 3.096 1.00 0.00 C ATOM 326 C ASP A 328 -5.209 -8.728 2.340 1.00 0.00 C ATOM 327 O ASP A 328 -5.019 -9.860 1.942 1.00 0.00 O ATOM 328 CB ASP A 328 -4.312 -8.179 4.597 1.00 0.00 C ATOM 329 CG ASP A 328 -3.130 -7.574 5.354 1.00 0.00 C ATOM 330 OD1 ASP A 328 -2.151 -7.233 4.710 1.00 0.00 O ATOM 331 OD2 ASP A 328 -3.223 -7.462 6.564 1.00 0.00 O ATOM 0 H ASP A 328 -4.586 -5.935 3.553 1.00 0.00 H new ATOM 0 HA ASP A 328 -3.151 -8.336 2.773 1.00 0.00 H new ATOM 0 HB2 ASP A 328 -5.243 -7.718 4.927 1.00 0.00 H new ATOM 0 HB3 ASP A 328 -4.390 -9.244 4.815 1.00 0.00 H new ATOM 336 N GLY A 329 -6.356 -8.139 2.166 1.00 0.00 N ATOM 337 CA GLY A 329 -7.454 -8.858 1.468 1.00 0.00 C ATOM 338 C GLY A 329 -7.022 -9.262 0.058 1.00 0.00 C ATOM 339 O GLY A 329 -7.028 -10.426 -0.292 1.00 0.00 O ATOM 0 H GLY A 329 -6.581 -7.194 2.476 1.00 0.00 H new ATOM 0 HA2 GLY A 329 -7.734 -9.745 2.036 1.00 0.00 H new ATOM 0 HA3 GLY A 329 -8.337 -8.221 1.415 1.00 0.00 H new ATOM 343 N CYS A 330 -6.660 -8.316 -0.761 1.00 0.00 N ATOM 344 CA CYS A 330 -6.248 -8.661 -2.149 1.00 0.00 C ATOM 345 C CYS A 330 -5.107 -7.749 -2.627 1.00 0.00 C ATOM 346 O CYS A 330 -3.996 -8.198 -2.831 1.00 0.00 O ATOM 347 CB CYS A 330 -7.454 -8.543 -3.082 1.00 0.00 C ATOM 348 SG CYS A 330 -8.000 -6.823 -3.199 1.00 0.00 S ATOM 0 H CYS A 330 -6.631 -7.323 -0.531 1.00 0.00 H new ATOM 0 HA CYS A 330 -5.881 -9.687 -2.162 1.00 0.00 H new ATOM 0 HB2 CYS A 330 -7.193 -8.916 -4.072 1.00 0.00 H new ATOM 0 HB3 CYS A 330 -8.269 -9.165 -2.712 1.00 0.00 H new ATOM 0 HG CYS A 330 -7.893 -6.253 -2.035 1.00 0.00 H new ATOM 353 N ASP A 331 -5.367 -6.481 -2.822 1.00 0.00 N ATOM 354 CA ASP A 331 -4.303 -5.558 -3.299 1.00 0.00 C ATOM 355 C ASP A 331 -3.000 -5.874 -2.575 1.00 0.00 C ATOM 356 O ASP A 331 -2.991 -6.295 -1.437 1.00 0.00 O ATOM 357 CB ASP A 331 -4.714 -4.109 -3.019 1.00 0.00 C ATOM 358 CG ASP A 331 -5.235 -3.440 -4.297 1.00 0.00 C ATOM 359 OD1 ASP A 331 -5.473 -4.142 -5.267 1.00 0.00 O ATOM 360 OD2 ASP A 331 -5.402 -2.232 -4.279 1.00 0.00 O ATOM 0 H ASP A 331 -6.277 -6.047 -2.669 1.00 0.00 H new ATOM 0 HA ASP A 331 -4.162 -5.687 -4.372 1.00 0.00 H new ATOM 0 HB2 ASP A 331 -5.486 -4.086 -2.249 1.00 0.00 H new ATOM 0 HB3 ASP A 331 -3.861 -3.552 -2.632 1.00 0.00 H new ATOM 365 N ASP A 332 -1.901 -5.691 -3.242 1.00 0.00 N ATOM 366 CA ASP A 332 -0.593 -5.998 -2.621 1.00 0.00 C ATOM 367 C ASP A 332 0.011 -4.745 -2.001 1.00 0.00 C ATOM 368 O ASP A 332 0.148 -4.650 -0.801 1.00 0.00 O ATOM 369 CB ASP A 332 0.345 -6.526 -3.702 1.00 0.00 C ATOM 370 CG ASP A 332 -0.087 -7.935 -4.114 1.00 0.00 C ATOM 371 OD1 ASP A 332 -0.947 -8.488 -3.449 1.00 0.00 O ATOM 372 OD2 ASP A 332 0.449 -8.437 -5.088 1.00 0.00 O ATOM 0 H ASP A 332 -1.854 -5.339 -4.198 1.00 0.00 H new ATOM 0 HA ASP A 332 -0.732 -6.742 -1.837 1.00 0.00 H new ATOM 0 HB2 ASP A 332 0.329 -5.863 -4.567 1.00 0.00 H new ATOM 0 HB3 ASP A 332 1.370 -6.543 -3.332 1.00 0.00 H new ATOM 377 N SER A 333 0.377 -3.782 -2.802 1.00 0.00 N ATOM 378 CA SER A 333 0.982 -2.550 -2.234 1.00 0.00 C ATOM 379 C SER A 333 0.413 -1.322 -2.933 1.00 0.00 C ATOM 380 O SER A 333 0.204 -1.313 -4.130 1.00 0.00 O ATOM 381 CB SER A 333 2.495 -2.606 -2.422 1.00 0.00 C ATOM 382 OG SER A 333 2.802 -3.489 -3.493 1.00 0.00 O ATOM 0 H SER A 333 0.283 -3.797 -3.818 1.00 0.00 H new ATOM 0 HA SER A 333 0.750 -2.484 -1.171 1.00 0.00 H new ATOM 0 HB2 SER A 333 2.884 -1.610 -2.634 1.00 0.00 H new ATOM 0 HB3 SER A 333 2.975 -2.947 -1.505 1.00 0.00 H new ATOM 0 HG SER A 333 2.636 -3.038 -4.347 1.00 0.00 H new ATOM 388 N TYR A 334 0.151 -0.287 -2.187 1.00 0.00 N ATOM 389 CA TYR A 334 -0.412 0.944 -2.794 1.00 0.00 C ATOM 390 C TYR A 334 -0.029 2.151 -1.944 1.00 0.00 C ATOM 391 O TYR A 334 0.308 2.023 -0.786 1.00 0.00 O ATOM 392 CB TYR A 334 -1.938 0.825 -2.842 1.00 0.00 C ATOM 393 CG TYR A 334 -2.332 -0.143 -3.930 1.00 0.00 C ATOM 394 CD1 TYR A 334 -2.305 -1.523 -3.692 1.00 0.00 C ATOM 395 CD2 TYR A 334 -2.713 0.345 -5.183 1.00 0.00 C ATOM 396 CE1 TYR A 334 -2.661 -2.415 -4.711 1.00 0.00 C ATOM 397 CE2 TYR A 334 -3.071 -0.546 -6.201 1.00 0.00 C ATOM 398 CZ TYR A 334 -3.045 -1.927 -5.966 1.00 0.00 C ATOM 399 OH TYR A 334 -3.395 -2.805 -6.971 1.00 0.00 O ATOM 0 H TYR A 334 0.304 -0.243 -1.180 1.00 0.00 H new ATOM 0 HA TYR A 334 -0.018 1.069 -3.802 1.00 0.00 H new ATOM 0 HB2 TYR A 334 -2.317 0.481 -1.880 1.00 0.00 H new ATOM 0 HB3 TYR A 334 -2.384 1.802 -3.030 1.00 0.00 H new ATOM 0 HD1 TYR A 334 -2.010 -1.899 -2.723 1.00 0.00 H new ATOM 0 HD2 TYR A 334 -2.731 1.409 -5.366 1.00 0.00 H new ATOM 0 HE1 TYR A 334 -2.639 -3.479 -4.529 1.00 0.00 H new ATOM 0 HE2 TYR A 334 -3.368 -0.169 -7.169 1.00 0.00 H new ATOM 0 HH TYR A 334 -4.118 -3.388 -6.659 1.00 0.00 H new ATOM 409 N HIS A 335 -0.097 3.323 -2.499 1.00 0.00 N ATOM 410 CA HIS A 335 0.233 4.534 -1.712 1.00 0.00 C ATOM 411 C HIS A 335 -1.071 5.188 -1.272 1.00 0.00 C ATOM 412 O HIS A 335 -2.067 5.132 -1.965 1.00 0.00 O ATOM 413 CB HIS A 335 0.995 5.531 -2.576 1.00 0.00 C ATOM 414 CG HIS A 335 2.435 5.131 -2.708 1.00 0.00 C ATOM 415 ND1 HIS A 335 3.026 4.905 -3.945 1.00 0.00 N ATOM 416 CD2 HIS A 335 3.416 4.900 -1.774 1.00 0.00 C ATOM 417 CE1 HIS A 335 4.305 4.548 -3.719 1.00 0.00 C ATOM 418 NE2 HIS A 335 4.590 4.532 -2.417 1.00 0.00 N ATOM 0 H HIS A 335 -0.368 3.494 -3.467 1.00 0.00 H new ATOM 0 HA HIS A 335 0.845 4.252 -0.855 1.00 0.00 H new ATOM 0 HB2 HIS A 335 0.537 5.588 -3.563 1.00 0.00 H new ATOM 0 HB3 HIS A 335 0.928 6.526 -2.136 1.00 0.00 H new ATOM 0 HD2 HIS A 335 3.293 4.991 -0.705 1.00 0.00 H new ATOM 0 HE1 HIS A 335 5.013 4.305 -4.497 1.00 0.00 H new ATOM 0 HE2 HIS A 335 5.483 4.298 -1.984 1.00 0.00 H new ATOM 426 N THR A 336 -1.084 5.814 -0.135 1.00 0.00 N ATOM 427 CA THR A 336 -2.335 6.471 0.321 1.00 0.00 C ATOM 428 C THR A 336 -2.812 7.450 -0.758 1.00 0.00 C ATOM 429 O THR A 336 -3.995 7.644 -0.952 1.00 0.00 O ATOM 430 CB THR A 336 -2.072 7.224 1.631 1.00 0.00 C ATOM 431 OG1 THR A 336 -3.309 7.604 2.207 1.00 0.00 O ATOM 432 CG2 THR A 336 -1.230 8.475 1.365 1.00 0.00 C ATOM 0 H THR A 336 -0.288 5.900 0.497 1.00 0.00 H new ATOM 0 HA THR A 336 -3.105 5.719 0.493 1.00 0.00 H new ATOM 0 HB THR A 336 -1.528 6.571 2.314 1.00 0.00 H new ATOM 0 HG1 THR A 336 -3.145 8.098 3.037 1.00 0.00 H new ATOM 0 HG21 THR A 336 -1.051 9.000 2.304 1.00 0.00 H new ATOM 0 HG22 THR A 336 -0.276 8.185 0.924 1.00 0.00 H new ATOM 0 HG23 THR A 336 -1.762 9.132 0.678 1.00 0.00 H new ATOM 440 N PHE A 337 -1.899 8.079 -1.453 1.00 0.00 N ATOM 441 CA PHE A 337 -2.303 9.057 -2.503 1.00 0.00 C ATOM 442 C PHE A 337 -2.601 8.360 -3.835 1.00 0.00 C ATOM 443 O PHE A 337 -3.326 8.881 -4.660 1.00 0.00 O ATOM 444 CB PHE A 337 -1.187 10.090 -2.701 1.00 0.00 C ATOM 445 CG PHE A 337 0.160 9.405 -2.789 1.00 0.00 C ATOM 446 CD1 PHE A 337 0.629 8.921 -4.016 1.00 0.00 C ATOM 447 CD2 PHE A 337 0.946 9.267 -1.636 1.00 0.00 C ATOM 448 CE1 PHE A 337 1.882 8.296 -4.092 1.00 0.00 C ATOM 449 CE2 PHE A 337 2.199 8.644 -1.714 1.00 0.00 C ATOM 450 CZ PHE A 337 2.665 8.159 -2.940 1.00 0.00 C ATOM 0 H PHE A 337 -0.893 7.957 -1.338 1.00 0.00 H new ATOM 0 HA PHE A 337 -3.215 9.553 -2.170 1.00 0.00 H new ATOM 0 HB2 PHE A 337 -1.370 10.663 -3.610 1.00 0.00 H new ATOM 0 HB3 PHE A 337 -1.188 10.798 -1.873 1.00 0.00 H new ATOM 0 HD1 PHE A 337 0.025 9.029 -4.905 1.00 0.00 H new ATOM 0 HD2 PHE A 337 0.586 9.640 -0.689 1.00 0.00 H new ATOM 0 HE1 PHE A 337 2.242 7.921 -5.038 1.00 0.00 H new ATOM 0 HE2 PHE A 337 2.805 8.538 -0.826 1.00 0.00 H new ATOM 0 HZ PHE A 337 3.630 7.678 -2.998 1.00 0.00 H new ATOM 460 N CYS A 338 -2.059 7.198 -4.065 1.00 0.00 N ATOM 461 CA CYS A 338 -2.330 6.502 -5.353 1.00 0.00 C ATOM 462 C CYS A 338 -3.661 5.762 -5.265 1.00 0.00 C ATOM 463 O CYS A 338 -4.093 5.120 -6.201 1.00 0.00 O ATOM 464 CB CYS A 338 -1.219 5.497 -5.619 1.00 0.00 C ATOM 465 SG CYS A 338 0.330 6.372 -5.902 1.00 0.00 S ATOM 0 H CYS A 338 -1.443 6.702 -3.421 1.00 0.00 H new ATOM 0 HA CYS A 338 -2.373 7.234 -6.160 1.00 0.00 H new ATOM 0 HB2 CYS A 338 -1.116 4.820 -4.771 1.00 0.00 H new ATOM 0 HB3 CYS A 338 -1.467 4.886 -6.487 1.00 0.00 H new ATOM 0 HG CYS A 338 0.550 7.194 -4.919 1.00 0.00 H new ATOM 470 N LEU A 339 -4.300 5.827 -4.136 1.00 0.00 N ATOM 471 CA LEU A 339 -5.586 5.107 -3.962 1.00 0.00 C ATOM 472 C LEU A 339 -6.770 6.066 -4.109 1.00 0.00 C ATOM 473 O LEU A 339 -7.195 6.402 -5.197 1.00 0.00 O ATOM 474 CB LEU A 339 -5.587 4.501 -2.563 1.00 0.00 C ATOM 475 CG LEU A 339 -4.923 3.133 -2.620 1.00 0.00 C ATOM 476 CD1 LEU A 339 -4.247 2.848 -1.286 1.00 0.00 C ATOM 477 CD2 LEU A 339 -5.977 2.067 -2.893 1.00 0.00 C ATOM 0 H LEU A 339 -3.985 6.352 -3.320 1.00 0.00 H new ATOM 0 HA LEU A 339 -5.686 4.334 -4.724 1.00 0.00 H new ATOM 0 HB2 LEU A 339 -5.053 5.151 -1.870 1.00 0.00 H new ATOM 0 HB3 LEU A 339 -6.608 4.410 -2.192 1.00 0.00 H new ATOM 0 HG LEU A 339 -4.180 3.120 -3.418 1.00 0.00 H new ATOM 0 HD11 LEU A 339 -3.770 1.869 -1.322 1.00 0.00 H new ATOM 0 HD12 LEU A 339 -3.494 3.611 -1.089 1.00 0.00 H new ATOM 0 HD13 LEU A 339 -4.992 2.859 -0.491 1.00 0.00 H new ATOM 0 HD21 LEU A 339 -5.501 1.087 -2.934 1.00 0.00 H new ATOM 0 HD22 LEU A 339 -6.720 2.077 -2.095 1.00 0.00 H new ATOM 0 HD23 LEU A 339 -6.465 2.273 -3.846 1.00 0.00 H new ATOM 489 N ILE A 340 -7.289 6.504 -3.004 1.00 0.00 N ATOM 490 CA ILE A 340 -8.437 7.446 -2.994 1.00 0.00 C ATOM 491 C ILE A 340 -7.971 8.652 -2.183 1.00 0.00 C ATOM 492 O ILE A 340 -6.896 8.585 -1.624 1.00 0.00 O ATOM 493 CB ILE A 340 -9.628 6.740 -2.321 1.00 0.00 C ATOM 494 CG1 ILE A 340 -9.709 7.156 -0.849 1.00 0.00 C ATOM 495 CG2 ILE A 340 -9.423 5.227 -2.395 1.00 0.00 C ATOM 496 CD1 ILE A 340 -10.710 6.256 -0.121 1.00 0.00 C ATOM 0 H ILE A 340 -6.955 6.240 -2.077 1.00 0.00 H new ATOM 0 HA ILE A 340 -8.752 7.759 -3.989 1.00 0.00 H new ATOM 0 HB ILE A 340 -10.549 7.020 -2.833 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -8.727 7.078 -0.383 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -10.017 8.199 -0.771 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -10.264 4.722 -1.920 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -9.358 4.919 -3.439 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.501 4.959 -1.880 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -10.769 6.551 0.927 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -11.692 6.357 -0.582 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -10.382 5.219 -0.188 1.00 0.00 H new ATOM 508 N PRO A 341 -8.719 9.740 -2.092 1.00 0.00 N ATOM 509 CA PRO A 341 -8.287 10.913 -1.303 1.00 0.00 C ATOM 510 C PRO A 341 -7.297 10.476 -0.210 1.00 0.00 C ATOM 511 O PRO A 341 -7.651 9.718 0.672 1.00 0.00 O ATOM 512 CB PRO A 341 -9.609 11.402 -0.722 1.00 0.00 C ATOM 513 CG PRO A 341 -10.638 11.075 -1.773 1.00 0.00 C ATOM 514 CD PRO A 341 -10.029 10.004 -2.701 1.00 0.00 C ATOM 0 HA PRO A 341 -7.763 11.682 -1.870 1.00 0.00 H new ATOM 0 HB2 PRO A 341 -9.835 10.904 0.221 1.00 0.00 H new ATOM 0 HB3 PRO A 341 -9.579 12.472 -0.518 1.00 0.00 H new ATOM 0 HG2 PRO A 341 -11.554 10.706 -1.311 1.00 0.00 H new ATOM 0 HG3 PRO A 341 -10.904 11.967 -2.340 1.00 0.00 H new ATOM 0 HD2 PRO A 341 -10.645 9.105 -2.738 1.00 0.00 H new ATOM 0 HD3 PRO A 341 -9.932 10.366 -3.725 1.00 0.00 H new ATOM 522 N PRO A 342 -6.044 10.865 -0.308 1.00 0.00 N ATOM 523 CA PRO A 342 -5.001 10.407 0.640 1.00 0.00 C ATOM 524 C PRO A 342 -5.511 10.211 2.065 1.00 0.00 C ATOM 525 O PRO A 342 -6.159 11.066 2.634 1.00 0.00 O ATOM 526 CB PRO A 342 -3.961 11.518 0.587 1.00 0.00 C ATOM 527 CG PRO A 342 -4.075 12.115 -0.780 1.00 0.00 C ATOM 528 CD PRO A 342 -5.476 11.786 -1.311 1.00 0.00 C ATOM 0 HA PRO A 342 -4.618 9.425 0.360 1.00 0.00 H new ATOM 0 HB2 PRO A 342 -4.148 12.266 1.358 1.00 0.00 H new ATOM 0 HB3 PRO A 342 -2.959 11.125 0.760 1.00 0.00 H new ATOM 0 HG2 PRO A 342 -3.923 13.194 -0.741 1.00 0.00 H new ATOM 0 HG3 PRO A 342 -3.309 11.709 -1.441 1.00 0.00 H new ATOM 0 HD2 PRO A 342 -6.083 12.685 -1.413 1.00 0.00 H new ATOM 0 HD3 PRO A 342 -5.428 11.320 -2.295 1.00 0.00 H new ATOM 536 N LEU A 343 -5.197 9.085 2.649 1.00 0.00 N ATOM 537 CA LEU A 343 -5.633 8.818 4.045 1.00 0.00 C ATOM 538 C LEU A 343 -4.746 9.623 4.995 1.00 0.00 C ATOM 539 O LEU A 343 -3.673 10.062 4.629 1.00 0.00 O ATOM 540 CB LEU A 343 -5.491 7.326 4.353 1.00 0.00 C ATOM 541 CG LEU A 343 -6.575 6.530 3.623 1.00 0.00 C ATOM 542 CD1 LEU A 343 -6.575 6.884 2.133 1.00 0.00 C ATOM 543 CD2 LEU A 343 -6.291 5.036 3.782 1.00 0.00 C ATOM 0 H LEU A 343 -4.655 8.338 2.215 1.00 0.00 H new ATOM 0 HA LEU A 343 -6.676 9.108 4.171 1.00 0.00 H new ATOM 0 HB2 LEU A 343 -4.505 6.976 4.047 1.00 0.00 H new ATOM 0 HB3 LEU A 343 -5.569 7.160 5.427 1.00 0.00 H new ATOM 0 HG LEU A 343 -7.548 6.776 4.049 1.00 0.00 H new ATOM 0 HD11 LEU A 343 -7.350 6.312 1.623 1.00 0.00 H new ATOM 0 HD12 LEU A 343 -6.771 7.949 2.012 1.00 0.00 H new ATOM 0 HD13 LEU A 343 -5.603 6.643 1.702 1.00 0.00 H new ATOM 0 HD21 LEU A 343 -7.060 4.462 3.264 1.00 0.00 H new ATOM 0 HD22 LEU A 343 -5.315 4.804 3.355 1.00 0.00 H new ATOM 0 HD23 LEU A 343 -6.295 4.775 4.840 1.00 0.00 H new ATOM 555 N HIS A 344 -5.175 9.823 6.210 1.00 0.00 N ATOM 556 CA HIS A 344 -4.339 10.604 7.161 1.00 0.00 C ATOM 557 C HIS A 344 -3.011 9.883 7.371 1.00 0.00 C ATOM 558 O HIS A 344 -1.961 10.493 7.422 1.00 0.00 O ATOM 559 CB HIS A 344 -5.064 10.732 8.501 1.00 0.00 C ATOM 560 CG HIS A 344 -4.118 11.303 9.521 1.00 0.00 C ATOM 561 ND1 HIS A 344 -3.671 10.564 10.608 1.00 0.00 N ATOM 562 CD2 HIS A 344 -3.510 12.530 9.625 1.00 0.00 C ATOM 563 CE1 HIS A 344 -2.833 11.346 11.312 1.00 0.00 C ATOM 564 NE2 HIS A 344 -2.702 12.551 10.755 1.00 0.00 N ATOM 0 H HIS A 344 -6.061 9.482 6.583 1.00 0.00 H new ATOM 0 HA HIS A 344 -4.159 11.599 6.753 1.00 0.00 H new ATOM 0 HB2 HIS A 344 -5.937 11.376 8.396 1.00 0.00 H new ATOM 0 HB3 HIS A 344 -5.425 9.757 8.828 1.00 0.00 H new ATOM 0 HD2 HIS A 344 -3.640 13.351 8.935 1.00 0.00 H new ATOM 0 HE1 HIS A 344 -2.329 11.037 12.216 1.00 0.00 H new ATOM 0 HE2 HIS A 344 -2.129 13.326 11.089 1.00 0.00 H new ATOM 573 N ASP A 345 -3.046 8.588 7.482 1.00 0.00 N ATOM 574 CA ASP A 345 -1.785 7.826 7.677 1.00 0.00 C ATOM 575 C ASP A 345 -2.006 6.360 7.316 1.00 0.00 C ATOM 576 O ASP A 345 -3.103 5.946 7.005 1.00 0.00 O ATOM 577 CB ASP A 345 -1.330 7.924 9.131 1.00 0.00 C ATOM 578 CG ASP A 345 -2.396 7.317 10.045 1.00 0.00 C ATOM 579 OD1 ASP A 345 -3.267 6.634 9.533 1.00 0.00 O ATOM 580 OD2 ASP A 345 -2.323 7.546 11.241 1.00 0.00 O ATOM 0 H ASP A 345 -3.894 8.023 7.446 1.00 0.00 H new ATOM 0 HA ASP A 345 -1.017 8.250 7.031 1.00 0.00 H new ATOM 0 HB2 ASP A 345 -0.383 7.400 9.262 1.00 0.00 H new ATOM 0 HB3 ASP A 345 -1.158 8.966 9.399 1.00 0.00 H new ATOM 585 N VAL A 346 -0.965 5.580 7.352 1.00 0.00 N ATOM 586 CA VAL A 346 -1.097 4.135 7.009 1.00 0.00 C ATOM 587 C VAL A 346 -1.786 3.386 8.168 1.00 0.00 C ATOM 588 O VAL A 346 -1.239 3.294 9.248 1.00 0.00 O ATOM 589 CB VAL A 346 0.299 3.548 6.796 1.00 0.00 C ATOM 590 CG1 VAL A 346 0.773 3.859 5.375 1.00 0.00 C ATOM 591 CG2 VAL A 346 1.273 4.166 7.803 1.00 0.00 C ATOM 0 H VAL A 346 -0.024 5.880 7.605 1.00 0.00 H new ATOM 0 HA VAL A 346 -1.694 4.028 6.103 1.00 0.00 H new ATOM 0 HB VAL A 346 0.263 2.468 6.940 1.00 0.00 H new ATOM 0 HG11 VAL A 346 1.768 3.440 5.224 1.00 0.00 H new ATOM 0 HG12 VAL A 346 0.081 3.420 4.656 1.00 0.00 H new ATOM 0 HG13 VAL A 346 0.808 4.939 5.231 1.00 0.00 H new ATOM 0 HG21 VAL A 346 2.268 3.747 7.651 1.00 0.00 H new ATOM 0 HG22 VAL A 346 1.308 5.246 7.660 1.00 0.00 H new ATOM 0 HG23 VAL A 346 0.937 3.945 8.816 1.00 0.00 H new ATOM 601 N PRO A 347 -2.968 2.844 7.954 1.00 0.00 N ATOM 602 CA PRO A 347 -3.707 2.090 9.015 1.00 0.00 C ATOM 603 C PRO A 347 -2.819 1.078 9.753 1.00 0.00 C ATOM 604 O PRO A 347 -1.790 0.662 9.261 1.00 0.00 O ATOM 605 CB PRO A 347 -4.805 1.368 8.242 1.00 0.00 C ATOM 606 CG PRO A 347 -5.074 2.236 7.058 1.00 0.00 C ATOM 607 CD PRO A 347 -3.743 2.891 6.697 1.00 0.00 C ATOM 0 HA PRO A 347 -4.080 2.756 9.793 1.00 0.00 H new ATOM 0 HB2 PRO A 347 -4.484 0.372 7.937 1.00 0.00 H new ATOM 0 HB3 PRO A 347 -5.700 1.242 8.851 1.00 0.00 H new ATOM 0 HG2 PRO A 347 -5.457 1.648 6.224 1.00 0.00 H new ATOM 0 HG3 PRO A 347 -5.827 2.989 7.290 1.00 0.00 H new ATOM 0 HD2 PRO A 347 -3.237 2.352 5.896 1.00 0.00 H new ATOM 0 HD3 PRO A 347 -3.883 3.916 6.353 1.00 0.00 H new ATOM 615 N LYS A 348 -3.211 0.698 10.941 1.00 0.00 N ATOM 616 CA LYS A 348 -2.398 -0.260 11.743 1.00 0.00 C ATOM 617 C LYS A 348 -2.624 -1.706 11.283 1.00 0.00 C ATOM 618 O LYS A 348 -2.408 -2.635 12.035 1.00 0.00 O ATOM 619 CB LYS A 348 -2.795 -0.133 13.213 1.00 0.00 C ATOM 620 CG LYS A 348 -2.457 1.272 13.715 1.00 0.00 C ATOM 621 CD LYS A 348 -2.749 1.363 15.215 1.00 0.00 C ATOM 622 CE LYS A 348 -2.532 2.800 15.691 1.00 0.00 C ATOM 623 NZ LYS A 348 -2.826 2.890 17.149 1.00 0.00 N ATOM 0 H LYS A 348 -4.069 1.015 11.393 1.00 0.00 H new ATOM 0 HA LYS A 348 -1.344 -0.020 11.606 1.00 0.00 H new ATOM 0 HB2 LYS A 348 -3.861 -0.326 13.330 1.00 0.00 H new ATOM 0 HB3 LYS A 348 -2.269 -0.879 13.808 1.00 0.00 H new ATOM 0 HG2 LYS A 348 -1.407 1.495 13.524 1.00 0.00 H new ATOM 0 HG3 LYS A 348 -3.044 2.014 13.174 1.00 0.00 H new ATOM 0 HD2 LYS A 348 -3.774 1.053 15.416 1.00 0.00 H new ATOM 0 HD3 LYS A 348 -2.097 0.684 15.765 1.00 0.00 H new ATOM 0 HE2 LYS A 348 -1.504 3.108 15.497 1.00 0.00 H new ATOM 0 HE3 LYS A 348 -3.179 3.480 15.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 348 -2.679 3.867 17.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 348 -3.813 2.613 17.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 348 -2.191 2.253 17.671 1.00 0.00 H new ATOM 637 N GLY A 349 -3.042 -1.912 10.062 1.00 0.00 N ATOM 638 CA GLY A 349 -3.260 -3.310 9.577 1.00 0.00 C ATOM 639 C GLY A 349 -4.757 -3.628 9.504 1.00 0.00 C ATOM 640 O GLY A 349 -5.152 -4.651 8.985 1.00 0.00 O ATOM 0 H GLY A 349 -3.241 -1.179 9.382 1.00 0.00 H new ATOM 0 HA2 GLY A 349 -2.808 -3.434 8.593 1.00 0.00 H new ATOM 0 HA3 GLY A 349 -2.765 -4.014 10.246 1.00 0.00 H new ATOM 644 N ASP A 350 -5.595 -2.772 10.020 1.00 0.00 N ATOM 645 CA ASP A 350 -7.062 -3.049 9.981 1.00 0.00 C ATOM 646 C ASP A 350 -7.719 -2.288 8.825 1.00 0.00 C ATOM 647 O ASP A 350 -8.693 -1.587 9.011 1.00 0.00 O ATOM 648 CB ASP A 350 -7.695 -2.608 11.302 1.00 0.00 C ATOM 649 CG ASP A 350 -7.175 -3.490 12.438 1.00 0.00 C ATOM 650 OD1 ASP A 350 -6.574 -4.510 12.142 1.00 0.00 O ATOM 651 OD2 ASP A 350 -7.385 -3.132 13.586 1.00 0.00 O ATOM 0 H ASP A 350 -5.330 -1.894 10.466 1.00 0.00 H new ATOM 0 HA ASP A 350 -7.216 -4.118 9.832 1.00 0.00 H new ATOM 0 HB2 ASP A 350 -7.456 -1.563 11.501 1.00 0.00 H new ATOM 0 HB3 ASP A 350 -8.781 -2.681 11.239 1.00 0.00 H new ATOM 656 N TRP A 351 -7.200 -2.413 7.633 1.00 0.00 N ATOM 657 CA TRP A 351 -7.808 -1.686 6.481 1.00 0.00 C ATOM 658 C TRP A 351 -7.699 -2.523 5.209 1.00 0.00 C ATOM 659 O TRP A 351 -6.855 -3.389 5.088 1.00 0.00 O ATOM 660 CB TRP A 351 -7.070 -0.366 6.284 1.00 0.00 C ATOM 661 CG TRP A 351 -7.098 0.044 4.845 1.00 0.00 C ATOM 662 CD1 TRP A 351 -8.005 0.874 4.284 1.00 0.00 C ATOM 663 CD2 TRP A 351 -6.176 -0.327 3.786 1.00 0.00 C ATOM 664 NE1 TRP A 351 -7.693 1.037 2.942 1.00 0.00 N ATOM 665 CE2 TRP A 351 -6.569 0.315 2.590 1.00 0.00 C ATOM 666 CE3 TRP A 351 -5.045 -1.151 3.754 1.00 0.00 C ATOM 667 CZ2 TRP A 351 -5.853 0.140 1.401 1.00 0.00 C ATOM 668 CZ3 TRP A 351 -4.326 -1.326 2.564 1.00 0.00 C ATOM 669 CH2 TRP A 351 -4.727 -0.681 1.390 1.00 0.00 C ATOM 0 H TRP A 351 -6.385 -2.984 7.408 1.00 0.00 H new ATOM 0 HA TRP A 351 -8.862 -1.500 6.689 1.00 0.00 H new ATOM 0 HB2 TRP A 351 -7.530 0.409 6.897 1.00 0.00 H new ATOM 0 HB3 TRP A 351 -6.038 -0.467 6.619 1.00 0.00 H new ATOM 0 HD1 TRP A 351 -8.837 1.335 4.796 1.00 0.00 H new ATOM 0 HE1 TRP A 351 -8.227 1.618 2.296 1.00 0.00 H new ATOM 0 HE3 TRP A 351 -4.724 -1.656 4.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 351 -6.171 0.638 0.497 1.00 0.00 H new ATOM 0 HZ3 TRP A 351 -3.455 -1.964 2.554 1.00 0.00 H new ATOM 0 HH2 TRP A 351 -4.166 -0.819 0.478 1.00 0.00 H new ATOM 680 N ARG A 352 -8.548 -2.260 4.258 1.00 0.00 N ATOM 681 CA ARG A 352 -8.514 -3.018 2.984 1.00 0.00 C ATOM 682 C ARG A 352 -8.594 -2.033 1.814 1.00 0.00 C ATOM 683 O ARG A 352 -9.014 -0.904 1.968 1.00 0.00 O ATOM 684 CB ARG A 352 -9.697 -3.981 2.929 1.00 0.00 C ATOM 685 CG ARG A 352 -9.570 -5.008 4.055 1.00 0.00 C ATOM 686 CD ARG A 352 -10.680 -6.049 3.915 1.00 0.00 C ATOM 687 NE ARG A 352 -10.402 -6.917 2.737 1.00 0.00 N ATOM 688 CZ ARG A 352 -11.259 -7.839 2.389 1.00 0.00 C ATOM 689 NH1 ARG A 352 -12.360 -7.998 3.070 1.00 0.00 N ATOM 690 NH2 ARG A 352 -11.014 -8.599 1.356 1.00 0.00 N ATOM 0 H ARG A 352 -9.272 -1.543 4.312 1.00 0.00 H new ATOM 0 HA ARG A 352 -7.587 -3.588 2.920 1.00 0.00 H new ATOM 0 HB2 ARG A 352 -10.633 -3.431 3.028 1.00 0.00 H new ATOM 0 HB3 ARG A 352 -9.724 -4.486 1.963 1.00 0.00 H new ATOM 0 HG2 ARG A 352 -8.594 -5.492 4.013 1.00 0.00 H new ATOM 0 HG3 ARG A 352 -9.639 -4.513 5.024 1.00 0.00 H new ATOM 0 HD2 ARG A 352 -10.742 -6.654 4.819 1.00 0.00 H new ATOM 0 HD3 ARG A 352 -11.644 -5.554 3.796 1.00 0.00 H new ATOM 0 HE ARG A 352 -9.543 -6.791 2.202 1.00 0.00 H new ATOM 0 HH11 ARG A 352 -12.552 -7.402 3.875 1.00 0.00 H new ATOM 0 HH12 ARG A 352 -13.029 -8.718 2.797 1.00 0.00 H new ATOM 0 HH21 ARG A 352 -10.154 -8.472 0.822 1.00 0.00 H new ATOM 0 HH22 ARG A 352 -11.682 -9.320 1.083 1.00 0.00 H new ATOM 704 N CYS A 353 -8.191 -2.450 0.648 1.00 0.00 N ATOM 705 CA CYS A 353 -8.236 -1.546 -0.534 1.00 0.00 C ATOM 706 C CYS A 353 -9.659 -1.542 -1.116 1.00 0.00 C ATOM 707 O CYS A 353 -10.502 -2.293 -0.674 1.00 0.00 O ATOM 708 CB CYS A 353 -7.255 -2.076 -1.568 1.00 0.00 C ATOM 709 SG CYS A 353 -8.019 -3.475 -2.413 1.00 0.00 S ATOM 0 H CYS A 353 -7.830 -3.385 0.461 1.00 0.00 H new ATOM 0 HA CYS A 353 -7.969 -0.528 -0.251 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -6.999 -1.295 -2.283 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -6.327 -2.384 -1.087 1.00 0.00 H new ATOM 0 HG CYS A 353 -7.918 -3.313 -3.699 1.00 0.00 H new ATOM 714 N PRO A 354 -9.946 -0.710 -2.095 1.00 0.00 N ATOM 715 CA PRO A 354 -11.308 -0.651 -2.707 1.00 0.00 C ATOM 716 C PRO A 354 -11.677 -1.965 -3.398 1.00 0.00 C ATOM 717 O PRO A 354 -12.821 -2.377 -3.402 1.00 0.00 O ATOM 718 CB PRO A 354 -11.221 0.496 -3.724 1.00 0.00 C ATOM 719 CG PRO A 354 -9.998 1.265 -3.350 1.00 0.00 C ATOM 720 CD PRO A 354 -9.038 0.253 -2.740 1.00 0.00 C ATOM 0 HA PRO A 354 -12.082 -0.490 -1.957 1.00 0.00 H new ATOM 0 HB2 PRO A 354 -11.149 0.114 -4.742 1.00 0.00 H new ATOM 0 HB3 PRO A 354 -12.109 1.126 -3.682 1.00 0.00 H new ATOM 0 HG2 PRO A 354 -9.556 1.745 -4.223 1.00 0.00 H new ATOM 0 HG3 PRO A 354 -10.236 2.055 -2.638 1.00 0.00 H new ATOM 0 HD2 PRO A 354 -8.416 -0.223 -3.498 1.00 0.00 H new ATOM 0 HD3 PRO A 354 -8.364 0.718 -2.021 1.00 0.00 H new ATOM 823 N ALA B 363 -3.770 -1.734 7.422 1.00 0.00 N ATOM 824 CA ALA B 363 -2.750 -1.667 6.340 1.00 0.00 C ATOM 825 C ALA B 363 -1.360 -1.823 6.938 1.00 0.00 C ATOM 826 O ALA B 363 -1.129 -1.517 8.090 1.00 0.00 O ATOM 827 CB ALA B 363 -2.838 -0.317 5.627 1.00 0.00 C ATOM 0 HA ALA B 363 -2.937 -2.470 5.626 1.00 0.00 H new ATOM 0 HB1 ALA B 363 -2.089 -0.274 4.836 1.00 0.00 H new ATOM 0 HB2 ALA B 363 -3.831 -0.199 5.193 1.00 0.00 H new ATOM 0 HB3 ALA B 363 -2.657 0.485 6.343 1.00 0.00 H new ATOM 835 N ARG B 364 -0.434 -2.298 6.156 1.00 0.00 N ATOM 836 CA ARG B 364 0.953 -2.479 6.660 1.00 0.00 C ATOM 837 C ARG B 364 1.903 -1.605 5.838 1.00 0.00 C ATOM 838 O ARG B 364 1.812 -1.534 4.629 1.00 0.00 O ATOM 839 CB ARG B 364 1.318 -3.957 6.541 1.00 0.00 C ATOM 840 CG ARG B 364 0.586 -4.728 7.640 1.00 0.00 C ATOM 841 CD ARG B 364 0.449 -6.193 7.235 1.00 0.00 C ATOM 842 NE ARG B 364 -0.049 -6.985 8.396 1.00 0.00 N ATOM 843 CZ ARG B 364 -1.261 -6.798 8.845 1.00 0.00 C ATOM 844 NH1 ARG B 364 -2.046 -5.929 8.267 1.00 0.00 N ATOM 845 NH2 ARG B 364 -1.690 -7.484 9.869 1.00 0.00 N ATOM 0 H ARG B 364 -0.579 -2.570 5.184 1.00 0.00 H new ATOM 0 HA ARG B 364 1.033 -2.178 7.705 1.00 0.00 H new ATOM 0 HB2 ARG B 364 1.037 -4.339 5.559 1.00 0.00 H new ATOM 0 HB3 ARG B 364 2.395 -4.090 6.638 1.00 0.00 H new ATOM 0 HG2 ARG B 364 1.134 -4.650 8.579 1.00 0.00 H new ATOM 0 HG3 ARG B 364 -0.399 -4.293 7.808 1.00 0.00 H new ATOM 0 HD2 ARG B 364 -0.240 -6.286 6.395 1.00 0.00 H new ATOM 0 HD3 ARG B 364 1.412 -6.581 6.902 1.00 0.00 H new ATOM 0 HE ARG B 364 0.558 -7.674 8.840 1.00 0.00 H new ATOM 0 HH11 ARG B 364 -1.713 -5.396 7.464 1.00 0.00 H new ATOM 0 HH12 ARG B 364 -2.992 -5.784 8.618 1.00 0.00 H new ATOM 0 HH21 ARG B 364 -1.079 -8.166 10.318 1.00 0.00 H new ATOM 0 HH22 ARG B 364 -2.637 -7.338 10.220 1.00 0.00 H new ATOM 859 N THR B 365 2.794 -0.913 6.496 1.00 0.00 N ATOM 860 CA THR B 365 3.731 -0.010 5.770 1.00 0.00 C ATOM 861 C THR B 365 4.804 -0.816 5.037 1.00 0.00 C ATOM 862 O THR B 365 5.325 -1.789 5.545 1.00 0.00 O ATOM 863 CB THR B 365 4.406 0.931 6.773 1.00 0.00 C ATOM 864 OG1 THR B 365 5.672 1.328 6.268 1.00 0.00 O ATOM 865 CG2 THR B 365 4.591 0.207 8.107 1.00 0.00 C ATOM 0 H THR B 365 2.913 -0.935 7.509 1.00 0.00 H new ATOM 0 HA THR B 365 3.163 0.564 5.037 1.00 0.00 H new ATOM 0 HB THR B 365 3.782 1.812 6.923 1.00 0.00 H new ATOM 0 HG1 THR B 365 5.546 1.941 5.514 1.00 0.00 H new ATOM 0 HG21 THR B 365 5.071 0.876 8.821 1.00 0.00 H new ATOM 0 HG22 THR B 365 3.618 -0.098 8.493 1.00 0.00 H new ATOM 0 HG23 THR B 365 5.215 -0.674 7.959 1.00 0.00 H new ATOM 873 N LYS B 366 5.145 -0.398 3.848 1.00 0.00 N ATOM 874 CA LYS B 366 6.195 -1.109 3.066 1.00 0.00 C ATOM 875 C LYS B 366 7.220 -0.091 2.567 1.00 0.00 C ATOM 876 O LYS B 366 6.864 0.938 2.018 1.00 0.00 O ATOM 877 CB LYS B 366 5.561 -1.809 1.866 1.00 0.00 C ATOM 878 CG LYS B 366 5.133 -3.226 2.239 1.00 0.00 C ATOM 879 CD LYS B 366 6.373 -4.098 2.463 1.00 0.00 C ATOM 880 CE LYS B 366 6.361 -4.659 3.888 1.00 0.00 C ATOM 881 NZ LYS B 366 5.307 -5.706 4.000 1.00 0.00 N ATOM 0 H LYS B 366 4.737 0.412 3.382 1.00 0.00 H new ATOM 0 HA LYS B 366 6.681 -1.850 3.701 1.00 0.00 H new ATOM 0 HB2 LYS B 366 4.697 -1.241 1.521 1.00 0.00 H new ATOM 0 HB3 LYS B 366 6.271 -1.843 1.040 1.00 0.00 H new ATOM 0 HG2 LYS B 366 4.523 -3.206 3.142 1.00 0.00 H new ATOM 0 HG3 LYS B 366 4.516 -3.650 1.447 1.00 0.00 H new ATOM 0 HD2 LYS B 366 6.390 -4.914 1.741 1.00 0.00 H new ATOM 0 HD3 LYS B 366 7.277 -3.510 2.301 1.00 0.00 H new ATOM 0 HE2 LYS B 366 7.336 -5.081 4.132 1.00 0.00 H new ATOM 0 HE3 LYS B 366 6.172 -3.859 4.604 1.00 0.00 H new ATOM 0 HZ1 LYS B 366 5.298 -6.088 4.967 1.00 0.00 H new ATOM 0 HZ2 LYS B 366 4.379 -5.289 3.784 1.00 0.00 H new ATOM 0 HZ3 LYS B 366 5.507 -6.473 3.327 1.00 0.00 H new ATOM 895 N GLN B 367 8.486 -0.375 2.749 1.00 0.00 N ATOM 896 CA GLN B 367 9.549 0.569 2.293 1.00 0.00 C ATOM 897 C GLN B 367 10.385 -0.092 1.195 1.00 0.00 C ATOM 898 O GLN B 367 10.685 -1.267 1.258 1.00 0.00 O ATOM 899 CB GLN B 367 10.461 0.906 3.476 1.00 0.00 C ATOM 900 CG GLN B 367 11.435 -0.251 3.722 1.00 0.00 C ATOM 901 CD GLN B 367 12.105 -0.070 5.086 1.00 0.00 C ATOM 902 OE1 GLN B 367 11.461 0.301 6.047 1.00 0.00 O ATOM 903 NE2 GLN B 367 13.380 -0.317 5.209 1.00 0.00 N ATOM 0 H GLN B 367 8.829 -1.225 3.196 1.00 0.00 H new ATOM 0 HA GLN B 367 9.087 1.477 1.905 1.00 0.00 H new ATOM 0 HB2 GLN B 367 11.014 1.823 3.272 1.00 0.00 H new ATOM 0 HB3 GLN B 367 9.863 1.087 4.369 1.00 0.00 H new ATOM 0 HG2 GLN B 367 10.903 -1.202 3.689 1.00 0.00 H new ATOM 0 HG3 GLN B 367 12.189 -0.280 2.935 1.00 0.00 H new ATOM 0 HE21 GLN B 367 13.919 -0.628 4.401 1.00 0.00 H new ATOM 0 HE22 GLN B 367 13.838 -0.199 6.113 1.00 0.00 H new