USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=12 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 -46:sc= -6.78! USER MOD Set 1.2: A 330 CYS SG : rot 180:sc= -0.84! USER MOD Set 1.3: A 353 CYS SG : rot -104:sc= -1.56 USER MOD Set 2.1: A 312 CYS SG : rot -144:sc= 0.762 USER MOD Set 2.2: A 315 CYS SG : rot 28:sc= 0.125 USER MOD Set 2.3: A 335 HIS : no HE2:sc= -4.39! C(o=-6.1!,f=-7.9!) USER MOD Set 2.4: A 338 CYS SG : rot 52:sc= -2.62! USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 319 ASN : amide:sc= -0.405 X(o=-0.41,f=-0.33) USER MOD Single : A 333 SER OG : rot 97:sc= 0.49 USER MOD Single : A 334 TYR OH : rot 180:sc= 0 USER MOD Single : A 336 THR OG1 : rot -179:sc= -1.16! USER MOD Single : A 344 HIS : no HD1:sc= -0.472 K(o=-0.47,f=-1.4) USER MOD Single : A 348 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 365 THR OG1 : rot 180:sc= -1.02 USER MOD Single : B 366 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 367 GLN : amide:sc= -0.0313 K(o=-0.031,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 311 5.633 -3.175 -4.330 1.00 0.00 N ATOM 82 CA VAL A 311 5.631 -1.692 -4.382 1.00 0.00 C ATOM 83 C VAL A 311 4.268 -1.211 -4.885 1.00 0.00 C ATOM 84 O VAL A 311 3.486 -1.977 -5.411 1.00 0.00 O ATOM 85 CB VAL A 311 6.732 -1.220 -5.329 1.00 0.00 C ATOM 86 CG1 VAL A 311 8.103 -1.543 -4.731 1.00 0.00 C ATOM 87 CG2 VAL A 311 6.590 -1.948 -6.667 1.00 0.00 C ATOM 0 HA VAL A 311 5.814 -1.283 -3.388 1.00 0.00 H new ATOM 0 HB VAL A 311 6.643 -0.144 -5.476 1.00 0.00 H new ATOM 0 HG11 VAL A 311 8.885 -1.204 -5.410 1.00 0.00 H new ATOM 0 HG12 VAL A 311 8.210 -1.036 -3.772 1.00 0.00 H new ATOM 0 HG13 VAL A 311 8.191 -2.619 -4.584 1.00 0.00 H new ATOM 0 HG21 VAL A 311 7.374 -1.615 -7.347 1.00 0.00 H new ATOM 0 HG22 VAL A 311 6.680 -3.023 -6.508 1.00 0.00 H new ATOM 0 HG23 VAL A 311 5.615 -1.726 -7.100 1.00 0.00 H new ATOM 97 N CYS A 312 3.968 0.049 -4.725 1.00 0.00 N ATOM 98 CA CYS A 312 2.653 0.561 -5.184 1.00 0.00 C ATOM 99 C CYS A 312 2.427 0.102 -6.617 1.00 0.00 C ATOM 100 O CYS A 312 3.110 0.517 -7.532 1.00 0.00 O ATOM 101 CB CYS A 312 2.669 2.088 -5.115 1.00 0.00 C ATOM 102 SG CYS A 312 1.248 2.779 -6.003 1.00 0.00 S ATOM 0 H CYS A 312 4.579 0.744 -4.296 1.00 0.00 H new ATOM 0 HA CYS A 312 1.849 0.182 -4.553 1.00 0.00 H new ATOM 0 HB2 CYS A 312 2.647 2.411 -4.074 1.00 0.00 H new ATOM 0 HB3 CYS A 312 3.595 2.468 -5.547 1.00 0.00 H new ATOM 0 HG CYS A 312 1.600 3.882 -6.594 1.00 0.00 H new ATOM 107 N LEU A 313 1.476 -0.761 -6.812 1.00 0.00 N ATOM 108 CA LEU A 313 1.200 -1.267 -8.177 1.00 0.00 C ATOM 109 C LEU A 313 0.946 -0.092 -9.123 1.00 0.00 C ATOM 110 O LEU A 313 1.356 -0.107 -10.266 1.00 0.00 O ATOM 111 CB LEU A 313 -0.024 -2.182 -8.121 1.00 0.00 C ATOM 112 CG LEU A 313 0.426 -3.643 -8.099 1.00 0.00 C ATOM 113 CD1 LEU A 313 1.195 -3.923 -6.807 1.00 0.00 C ATOM 114 CD2 LEU A 313 -0.801 -4.554 -8.169 1.00 0.00 C ATOM 0 H LEU A 313 0.875 -1.139 -6.080 1.00 0.00 H new ATOM 0 HA LEU A 313 2.057 -1.828 -8.550 1.00 0.00 H new ATOM 0 HB2 LEU A 313 -0.616 -1.960 -7.233 1.00 0.00 H new ATOM 0 HB3 LEU A 313 -0.665 -2.002 -8.984 1.00 0.00 H new ATOM 0 HG LEU A 313 1.073 -3.836 -8.955 1.00 0.00 H new ATOM 0 HD11 LEU A 313 1.515 -4.965 -6.793 1.00 0.00 H new ATOM 0 HD12 LEU A 313 2.069 -3.274 -6.756 1.00 0.00 H new ATOM 0 HD13 LEU A 313 0.549 -3.730 -5.950 1.00 0.00 H new ATOM 0 HD21 LEU A 313 -0.482 -5.596 -8.153 1.00 0.00 H new ATOM 0 HD22 LEU A 313 -1.448 -4.360 -7.313 1.00 0.00 H new ATOM 0 HD23 LEU A 313 -1.349 -4.356 -9.090 1.00 0.00 H new ATOM 126 N LEU A 314 0.278 0.929 -8.661 1.00 0.00 N ATOM 127 CA LEU A 314 0.010 2.096 -9.542 1.00 0.00 C ATOM 128 C LEU A 314 1.330 2.806 -9.880 1.00 0.00 C ATOM 129 O LEU A 314 1.580 3.146 -11.020 1.00 0.00 O ATOM 130 CB LEU A 314 -0.955 3.046 -8.827 1.00 0.00 C ATOM 131 CG LEU A 314 -2.212 2.275 -8.411 1.00 0.00 C ATOM 132 CD1 LEU A 314 -3.247 3.232 -7.819 1.00 0.00 C ATOM 133 CD2 LEU A 314 -2.810 1.588 -9.633 1.00 0.00 C ATOM 0 H LEU A 314 -0.092 1.004 -7.714 1.00 0.00 H new ATOM 0 HA LEU A 314 -0.445 1.765 -10.476 1.00 0.00 H new ATOM 0 HB2 LEU A 314 -0.474 3.479 -7.950 1.00 0.00 H new ATOM 0 HB3 LEU A 314 -1.223 3.873 -9.485 1.00 0.00 H new ATOM 0 HG LEU A 314 -1.940 1.533 -7.660 1.00 0.00 H new ATOM 0 HD11 LEU A 314 -4.135 2.672 -7.527 1.00 0.00 H new ATOM 0 HD12 LEU A 314 -2.826 3.727 -6.944 1.00 0.00 H new ATOM 0 HD13 LEU A 314 -3.518 3.981 -8.563 1.00 0.00 H new ATOM 0 HD21 LEU A 314 -3.705 1.039 -9.340 1.00 0.00 H new ATOM 0 HD22 LEU A 314 -3.073 2.337 -10.380 1.00 0.00 H new ATOM 0 HD23 LEU A 314 -2.081 0.896 -10.055 1.00 0.00 H new ATOM 145 N CYS A 315 2.189 3.013 -8.915 1.00 0.00 N ATOM 146 CA CYS A 315 3.497 3.677 -9.217 1.00 0.00 C ATOM 147 C CYS A 315 4.537 2.608 -9.521 1.00 0.00 C ATOM 148 O CYS A 315 4.985 2.456 -10.640 1.00 0.00 O ATOM 149 CB CYS A 315 4.001 4.493 -8.021 1.00 0.00 C ATOM 150 SG CYS A 315 2.802 5.759 -7.571 1.00 0.00 S ATOM 0 H CYS A 315 2.045 2.754 -7.939 1.00 0.00 H new ATOM 0 HA CYS A 315 3.346 4.343 -10.066 1.00 0.00 H new ATOM 0 HB2 CYS A 315 4.178 3.833 -7.172 1.00 0.00 H new ATOM 0 HB3 CYS A 315 4.955 4.959 -8.267 1.00 0.00 H new ATOM 0 HG CYS A 315 1.609 5.365 -7.905 1.00 0.00 H new ATOM 155 N GLY A 316 4.938 1.881 -8.516 1.00 0.00 N ATOM 156 CA GLY A 316 5.966 0.831 -8.708 1.00 0.00 C ATOM 157 C GLY A 316 7.249 1.268 -8.003 1.00 0.00 C ATOM 158 O GLY A 316 8.235 0.559 -7.983 1.00 0.00 O ATOM 0 H GLY A 316 4.591 1.974 -7.561 1.00 0.00 H new ATOM 0 HA2 GLY A 316 5.617 -0.119 -8.303 1.00 0.00 H new ATOM 0 HA3 GLY A 316 6.153 0.675 -9.770 1.00 0.00 H new ATOM 162 N SER A 317 7.234 2.434 -7.412 1.00 0.00 N ATOM 163 CA SER A 317 8.442 2.920 -6.690 1.00 0.00 C ATOM 164 C SER A 317 8.410 2.380 -5.262 1.00 0.00 C ATOM 165 O SER A 317 9.431 2.120 -4.663 1.00 0.00 O ATOM 166 CB SER A 317 8.441 4.449 -6.660 1.00 0.00 C ATOM 167 OG SER A 317 8.351 4.945 -7.990 1.00 0.00 O ATOM 0 H SER A 317 6.436 3.069 -7.399 1.00 0.00 H new ATOM 0 HA SER A 317 9.342 2.574 -7.198 1.00 0.00 H new ATOM 0 HB2 SER A 317 7.602 4.812 -6.067 1.00 0.00 H new ATOM 0 HB3 SER A 317 9.350 4.815 -6.184 1.00 0.00 H new ATOM 0 HG SER A 317 8.348 5.925 -7.974 1.00 0.00 H new ATOM 173 N GLY A 318 7.232 2.203 -4.728 1.00 0.00 N ATOM 174 CA GLY A 318 7.084 1.669 -3.343 1.00 0.00 C ATOM 175 C GLY A 318 8.207 2.173 -2.437 1.00 0.00 C ATOM 176 O GLY A 318 8.563 1.532 -1.468 1.00 0.00 O ATOM 0 H GLY A 318 6.352 2.409 -5.200 1.00 0.00 H new ATOM 0 HA2 GLY A 318 6.120 1.971 -2.934 1.00 0.00 H new ATOM 0 HA3 GLY A 318 7.093 0.579 -3.367 1.00 0.00 H new ATOM 180 N ASN A 319 8.764 3.314 -2.726 1.00 0.00 N ATOM 181 CA ASN A 319 9.847 3.837 -1.861 1.00 0.00 C ATOM 182 C ASN A 319 9.235 4.643 -0.717 1.00 0.00 C ATOM 183 O ASN A 319 9.840 4.816 0.321 1.00 0.00 O ATOM 184 CB ASN A 319 10.761 4.734 -2.691 1.00 0.00 C ATOM 185 CG ASN A 319 10.151 6.133 -2.790 1.00 0.00 C ATOM 186 OD1 ASN A 319 10.440 6.993 -1.982 1.00 0.00 O ATOM 187 ND2 ASN A 319 9.312 6.398 -3.754 1.00 0.00 N ATOM 0 H ASN A 319 8.515 3.903 -3.521 1.00 0.00 H new ATOM 0 HA ASN A 319 10.425 3.010 -1.450 1.00 0.00 H new ATOM 0 HB2 ASN A 319 11.749 4.788 -2.233 1.00 0.00 H new ATOM 0 HB3 ASN A 319 10.894 4.313 -3.687 1.00 0.00 H new ATOM 0 HD21 ASN A 319 8.899 7.327 -3.829 1.00 0.00 H new ATOM 0 HD22 ASN A 319 9.070 5.676 -4.432 1.00 0.00 H new ATOM 194 N ASP A 320 8.036 5.123 -0.898 1.00 0.00 N ATOM 195 CA ASP A 320 7.378 5.913 0.184 1.00 0.00 C ATOM 196 C ASP A 320 6.997 4.972 1.327 1.00 0.00 C ATOM 197 O ASP A 320 5.870 4.537 1.444 1.00 0.00 O ATOM 198 CB ASP A 320 6.119 6.583 -0.367 1.00 0.00 C ATOM 199 CG ASP A 320 6.512 7.636 -1.406 1.00 0.00 C ATOM 200 OD1 ASP A 320 7.686 7.962 -1.473 1.00 0.00 O ATOM 201 OD2 ASP A 320 5.634 8.097 -2.116 1.00 0.00 O ATOM 0 H ASP A 320 7.483 5.003 -1.747 1.00 0.00 H new ATOM 0 HA ASP A 320 8.062 6.678 0.550 1.00 0.00 H new ATOM 0 HB2 ASP A 320 5.466 5.837 -0.819 1.00 0.00 H new ATOM 0 HB3 ASP A 320 5.558 7.048 0.443 1.00 0.00 H new ATOM 206 N GLU A 321 7.941 4.650 2.166 1.00 0.00 N ATOM 207 CA GLU A 321 7.662 3.730 3.303 1.00 0.00 C ATOM 208 C GLU A 321 6.476 4.233 4.129 1.00 0.00 C ATOM 209 O GLU A 321 5.659 3.467 4.594 1.00 0.00 O ATOM 210 CB GLU A 321 8.905 3.657 4.193 1.00 0.00 C ATOM 211 CG GLU A 321 9.101 4.985 4.923 1.00 0.00 C ATOM 212 CD GLU A 321 10.441 4.971 5.659 1.00 0.00 C ATOM 213 OE1 GLU A 321 11.087 3.937 5.654 1.00 0.00 O ATOM 214 OE2 GLU A 321 10.799 5.996 6.216 1.00 0.00 O ATOM 0 H GLU A 321 8.902 4.988 2.112 1.00 0.00 H new ATOM 0 HA GLU A 321 7.416 2.743 2.910 1.00 0.00 H new ATOM 0 HB2 GLU A 321 8.799 2.847 4.915 1.00 0.00 H new ATOM 0 HB3 GLU A 321 9.783 3.432 3.588 1.00 0.00 H new ATOM 0 HG2 GLU A 321 9.074 5.810 4.212 1.00 0.00 H new ATOM 0 HG3 GLU A 321 8.288 5.147 5.630 1.00 0.00 H new ATOM 221 N ASP A 322 6.397 5.510 4.341 1.00 0.00 N ATOM 222 CA ASP A 322 5.288 6.062 5.166 1.00 0.00 C ATOM 223 C ASP A 322 3.939 5.994 4.441 1.00 0.00 C ATOM 224 O ASP A 322 2.904 5.960 5.077 1.00 0.00 O ATOM 225 CB ASP A 322 5.598 7.522 5.504 1.00 0.00 C ATOM 226 CG ASP A 322 4.574 8.042 6.514 1.00 0.00 C ATOM 227 OD1 ASP A 322 3.771 7.248 6.976 1.00 0.00 O ATOM 228 OD2 ASP A 322 4.611 9.226 6.808 1.00 0.00 O ATOM 0 H ASP A 322 7.054 6.201 3.979 1.00 0.00 H new ATOM 0 HA ASP A 322 5.212 5.458 6.070 1.00 0.00 H new ATOM 0 HB2 ASP A 322 6.604 7.605 5.915 1.00 0.00 H new ATOM 0 HB3 ASP A 322 5.572 8.129 4.599 1.00 0.00 H new ATOM 233 N ARG A 323 3.921 6.036 3.131 1.00 0.00 N ATOM 234 CA ARG A 323 2.604 6.044 2.420 1.00 0.00 C ATOM 235 C ARG A 323 2.253 4.712 1.738 1.00 0.00 C ATOM 236 O ARG A 323 1.121 4.527 1.339 1.00 0.00 O ATOM 237 CB ARG A 323 2.625 7.148 1.366 1.00 0.00 C ATOM 238 CG ARG A 323 3.054 8.467 2.017 1.00 0.00 C ATOM 239 CD ARG A 323 2.015 8.896 3.055 1.00 0.00 C ATOM 240 NE ARG A 323 2.171 10.351 3.339 1.00 0.00 N ATOM 241 CZ ARG A 323 1.764 10.841 4.476 1.00 0.00 C ATOM 242 NH1 ARG A 323 1.219 10.060 5.367 1.00 0.00 N ATOM 243 NH2 ARG A 323 1.905 12.115 4.726 1.00 0.00 N ATOM 0 H ARG A 323 4.746 6.065 2.532 1.00 0.00 H new ATOM 0 HA ARG A 323 1.839 6.215 3.178 1.00 0.00 H new ATOM 0 HB2 ARG A 323 3.313 6.886 0.563 1.00 0.00 H new ATOM 0 HB3 ARG A 323 1.638 7.256 0.917 1.00 0.00 H new ATOM 0 HG2 ARG A 323 4.028 8.349 2.492 1.00 0.00 H new ATOM 0 HG3 ARG A 323 3.162 9.240 1.256 1.00 0.00 H new ATOM 0 HD2 ARG A 323 1.010 8.692 2.686 1.00 0.00 H new ATOM 0 HD3 ARG A 323 2.141 8.320 3.972 1.00 0.00 H new ATOM 0 HE ARG A 323 2.597 10.963 2.643 1.00 0.00 H new ATOM 0 HH11 ARG A 323 1.111 9.064 5.174 1.00 0.00 H new ATOM 0 HH12 ARG A 323 0.901 10.445 6.256 1.00 0.00 H new ATOM 0 HH21 ARG A 323 2.334 12.727 4.031 1.00 0.00 H new ATOM 0 HH22 ARG A 323 1.586 12.498 5.616 1.00 0.00 H new ATOM 257 N LEU A 324 3.157 3.781 1.566 1.00 0.00 N ATOM 258 CA LEU A 324 2.723 2.535 0.875 1.00 0.00 C ATOM 259 C LEU A 324 1.973 1.626 1.850 1.00 0.00 C ATOM 260 O LEU A 324 2.533 1.140 2.810 1.00 0.00 O ATOM 261 CB LEU A 324 3.927 1.773 0.321 1.00 0.00 C ATOM 262 CG LEU A 324 3.440 0.817 -0.772 1.00 0.00 C ATOM 263 CD1 LEU A 324 4.629 0.164 -1.463 1.00 0.00 C ATOM 264 CD2 LEU A 324 2.561 -0.266 -0.160 1.00 0.00 C ATOM 0 H LEU A 324 4.133 3.825 1.859 1.00 0.00 H new ATOM 0 HA LEU A 324 2.068 2.820 0.052 1.00 0.00 H new ATOM 0 HB2 LEU A 324 4.661 2.469 -0.085 1.00 0.00 H new ATOM 0 HB3 LEU A 324 4.422 1.217 1.117 1.00 0.00 H new ATOM 0 HG LEU A 324 2.864 1.386 -1.502 1.00 0.00 H new ATOM 0 HD11 LEU A 324 4.272 -0.514 -2.238 1.00 0.00 H new ATOM 0 HD12 LEU A 324 5.255 0.934 -1.914 1.00 0.00 H new ATOM 0 HD13 LEU A 324 5.212 -0.396 -0.732 1.00 0.00 H new ATOM 0 HD21 LEU A 324 2.218 -0.942 -0.943 1.00 0.00 H new ATOM 0 HD22 LEU A 324 3.135 -0.827 0.578 1.00 0.00 H new ATOM 0 HD23 LEU A 324 1.700 0.195 0.324 1.00 0.00 H new ATOM 276 N LEU A 325 0.716 1.361 1.589 1.00 0.00 N ATOM 277 CA LEU A 325 -0.058 0.450 2.479 1.00 0.00 C ATOM 278 C LEU A 325 -0.358 -0.837 1.706 1.00 0.00 C ATOM 279 O LEU A 325 -0.802 -0.800 0.576 1.00 0.00 O ATOM 280 CB LEU A 325 -1.381 1.093 2.917 1.00 0.00 C ATOM 281 CG LEU A 325 -1.544 2.472 2.279 1.00 0.00 C ATOM 282 CD1 LEU A 325 -1.949 2.297 0.820 1.00 0.00 C ATOM 283 CD2 LEU A 325 -2.643 3.235 3.010 1.00 0.00 C ATOM 0 H LEU A 325 0.195 1.738 0.797 1.00 0.00 H new ATOM 0 HA LEU A 325 0.531 0.243 3.372 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -2.215 0.453 2.631 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -1.406 1.183 4.003 1.00 0.00 H new ATOM 0 HG LEU A 325 -0.606 3.023 2.343 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -2.068 3.276 0.355 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -1.177 1.737 0.293 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -2.892 1.753 0.767 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -2.764 4.220 2.559 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.580 2.684 2.935 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -2.372 3.347 4.060 1.00 0.00 H new ATOM 295 N LEU A 326 -0.120 -1.975 2.293 1.00 0.00 N ATOM 296 CA LEU A 326 -0.395 -3.249 1.570 1.00 0.00 C ATOM 297 C LEU A 326 -1.764 -3.784 1.973 1.00 0.00 C ATOM 298 O LEU A 326 -2.057 -3.949 3.143 1.00 0.00 O ATOM 299 CB LEU A 326 0.693 -4.272 1.918 1.00 0.00 C ATOM 300 CG LEU A 326 0.248 -5.693 1.538 1.00 0.00 C ATOM 301 CD1 LEU A 326 1.404 -6.422 0.861 1.00 0.00 C ATOM 302 CD2 LEU A 326 -0.156 -6.451 2.803 1.00 0.00 C ATOM 0 H LEU A 326 0.251 -2.080 3.237 1.00 0.00 H new ATOM 0 HA LEU A 326 -0.390 -3.069 0.495 1.00 0.00 H new ATOM 0 HB2 LEU A 326 1.615 -4.022 1.393 1.00 0.00 H new ATOM 0 HB3 LEU A 326 0.912 -4.228 2.985 1.00 0.00 H new ATOM 0 HG LEU A 326 -0.600 -5.640 0.855 1.00 0.00 H new ATOM 0 HD11 LEU A 326 1.090 -7.430 0.591 1.00 0.00 H new ATOM 0 HD12 LEU A 326 1.699 -5.881 -0.038 1.00 0.00 H new ATOM 0 HD13 LEU A 326 2.250 -6.477 1.546 1.00 0.00 H new ATOM 0 HD21 LEU A 326 -0.472 -7.460 2.537 1.00 0.00 H new ATOM 0 HD22 LEU A 326 0.695 -6.505 3.482 1.00 0.00 H new ATOM 0 HD23 LEU A 326 -0.979 -5.930 3.292 1.00 0.00 H new ATOM 314 N CYS A 327 -2.602 -4.070 1.006 1.00 0.00 N ATOM 315 CA CYS A 327 -3.954 -4.613 1.334 1.00 0.00 C ATOM 316 C CYS A 327 -3.845 -6.128 1.465 1.00 0.00 C ATOM 317 O CYS A 327 -3.401 -6.815 0.564 1.00 0.00 O ATOM 318 CB CYS A 327 -4.968 -4.246 0.245 1.00 0.00 C ATOM 319 SG CYS A 327 -5.762 -5.747 -0.398 1.00 0.00 S ATOM 0 H CYS A 327 -2.409 -3.951 0.011 1.00 0.00 H new ATOM 0 HA CYS A 327 -4.304 -4.179 2.271 1.00 0.00 H new ATOM 0 HB2 CYS A 327 -5.722 -3.572 0.651 1.00 0.00 H new ATOM 0 HB3 CYS A 327 -4.468 -3.714 -0.564 1.00 0.00 H new ATOM 0 HG CYS A 327 -4.857 -6.651 -0.631 1.00 0.00 H new ATOM 324 N ASP A 328 -4.225 -6.639 2.599 1.00 0.00 N ATOM 325 CA ASP A 328 -4.132 -8.106 2.843 1.00 0.00 C ATOM 326 C ASP A 328 -5.242 -8.861 2.107 1.00 0.00 C ATOM 327 O ASP A 328 -5.056 -9.978 1.668 1.00 0.00 O ATOM 328 CB ASP A 328 -4.256 -8.368 4.344 1.00 0.00 C ATOM 329 CG ASP A 328 -3.051 -7.768 5.074 1.00 0.00 C ATOM 330 OD1 ASP A 328 -2.062 -7.491 4.416 1.00 0.00 O ATOM 331 OD2 ASP A 328 -3.138 -7.598 6.278 1.00 0.00 O ATOM 0 H ASP A 328 -4.601 -6.098 3.378 1.00 0.00 H new ATOM 0 HA ASP A 328 -3.171 -8.460 2.470 1.00 0.00 H new ATOM 0 HB2 ASP A 328 -5.179 -7.930 4.724 1.00 0.00 H new ATOM 0 HB3 ASP A 328 -4.311 -9.440 4.532 1.00 0.00 H new ATOM 336 N GLY A 329 -6.400 -8.278 1.993 1.00 0.00 N ATOM 337 CA GLY A 329 -7.520 -8.986 1.316 1.00 0.00 C ATOM 338 C GLY A 329 -7.140 -9.341 -0.121 1.00 0.00 C ATOM 339 O GLY A 329 -7.150 -10.493 -0.506 1.00 0.00 O ATOM 0 H GLY A 329 -6.620 -7.344 2.338 1.00 0.00 H new ATOM 0 HA2 GLY A 329 -7.770 -9.893 1.867 1.00 0.00 H new ATOM 0 HA3 GLY A 329 -8.410 -8.356 1.318 1.00 0.00 H new ATOM 343 N CYS A 330 -6.820 -8.366 -0.924 1.00 0.00 N ATOM 344 CA CYS A 330 -6.458 -8.665 -2.336 1.00 0.00 C ATOM 345 C CYS A 330 -5.342 -7.729 -2.828 1.00 0.00 C ATOM 346 O CYS A 330 -4.236 -8.162 -3.085 1.00 0.00 O ATOM 347 CB CYS A 330 -7.700 -8.527 -3.219 1.00 0.00 C ATOM 348 SG CYS A 330 -8.266 -6.811 -3.253 1.00 0.00 S ATOM 0 H CYS A 330 -6.793 -7.380 -0.665 1.00 0.00 H new ATOM 0 HA CYS A 330 -6.084 -9.687 -2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 330 -7.473 -8.861 -4.231 1.00 0.00 H new ATOM 0 HB3 CYS A 330 -8.495 -9.171 -2.842 1.00 0.00 H new ATOM 0 HG CYS A 330 -9.319 -6.716 -4.009 1.00 0.00 H new ATOM 353 N ASP A 331 -5.619 -6.457 -2.976 1.00 0.00 N ATOM 354 CA ASP A 331 -4.575 -5.515 -3.462 1.00 0.00 C ATOM 355 C ASP A 331 -3.250 -5.845 -2.787 1.00 0.00 C ATOM 356 O ASP A 331 -3.209 -6.299 -1.662 1.00 0.00 O ATOM 357 CB ASP A 331 -4.983 -4.080 -3.124 1.00 0.00 C ATOM 358 CG ASP A 331 -5.526 -3.385 -4.375 1.00 0.00 C ATOM 359 OD1 ASP A 331 -5.984 -4.083 -5.266 1.00 0.00 O ATOM 360 OD2 ASP A 331 -5.473 -2.168 -4.421 1.00 0.00 O ATOM 0 H ASP A 331 -6.526 -6.034 -2.780 1.00 0.00 H new ATOM 0 HA ASP A 331 -4.468 -5.611 -4.542 1.00 0.00 H new ATOM 0 HB2 ASP A 331 -5.741 -4.083 -2.341 1.00 0.00 H new ATOM 0 HB3 ASP A 331 -4.125 -3.531 -2.735 1.00 0.00 H new ATOM 365 N ASP A 332 -2.167 -5.645 -3.474 1.00 0.00 N ATOM 366 CA ASP A 332 -0.851 -5.973 -2.886 1.00 0.00 C ATOM 367 C ASP A 332 -0.212 -4.737 -2.264 1.00 0.00 C ATOM 368 O ASP A 332 -0.046 -4.660 -1.065 1.00 0.00 O ATOM 369 CB ASP A 332 0.057 -6.505 -3.991 1.00 0.00 C ATOM 370 CG ASP A 332 -0.424 -7.890 -4.427 1.00 0.00 C ATOM 371 OD1 ASP A 332 -1.285 -8.435 -3.758 1.00 0.00 O ATOM 372 OD2 ASP A 332 0.077 -8.382 -5.427 1.00 0.00 O ATOM 0 H ASP A 332 -2.139 -5.267 -4.421 1.00 0.00 H new ATOM 0 HA ASP A 332 -0.987 -6.721 -2.105 1.00 0.00 H new ATOM 0 HB2 ASP A 332 0.051 -5.822 -4.841 1.00 0.00 H new ATOM 0 HB3 ASP A 332 1.086 -6.561 -3.635 1.00 0.00 H new ATOM 377 N SER A 333 0.154 -3.770 -3.060 1.00 0.00 N ATOM 378 CA SER A 333 0.801 -2.560 -2.489 1.00 0.00 C ATOM 379 C SER A 333 0.201 -1.302 -3.106 1.00 0.00 C ATOM 380 O SER A 333 -0.042 -1.236 -4.295 1.00 0.00 O ATOM 381 CB SER A 333 2.295 -2.625 -2.790 1.00 0.00 C ATOM 382 OG SER A 333 2.500 -3.415 -3.953 1.00 0.00 O ATOM 0 H SER A 333 0.033 -3.767 -4.073 1.00 0.00 H new ATOM 0 HA SER A 333 0.637 -2.526 -1.412 1.00 0.00 H new ATOM 0 HB2 SER A 333 2.692 -1.621 -2.942 1.00 0.00 H new ATOM 0 HB3 SER A 333 2.831 -3.055 -1.944 1.00 0.00 H new ATOM 0 HG SER A 333 2.586 -2.830 -4.735 1.00 0.00 H new ATOM 388 N TYR A 334 -0.051 -0.304 -2.305 1.00 0.00 N ATOM 389 CA TYR A 334 -0.644 0.943 -2.849 1.00 0.00 C ATOM 390 C TYR A 334 -0.254 2.134 -1.981 1.00 0.00 C ATOM 391 O TYR A 334 0.147 1.982 -0.847 1.00 0.00 O ATOM 392 CB TYR A 334 -2.171 0.812 -2.858 1.00 0.00 C ATOM 393 CG TYR A 334 -2.597 -0.134 -3.953 1.00 0.00 C ATOM 394 CD1 TYR A 334 -2.546 -1.519 -3.751 1.00 0.00 C ATOM 395 CD2 TYR A 334 -3.041 0.378 -5.174 1.00 0.00 C ATOM 396 CE1 TYR A 334 -2.938 -2.390 -4.775 1.00 0.00 C ATOM 397 CE2 TYR A 334 -3.433 -0.490 -6.198 1.00 0.00 C ATOM 398 CZ TYR A 334 -3.379 -1.876 -5.999 1.00 0.00 C ATOM 399 OH TYR A 334 -3.766 -2.733 -7.010 1.00 0.00 O ATOM 0 H TYR A 334 0.128 -0.301 -1.301 1.00 0.00 H new ATOM 0 HA TYR A 334 -0.273 1.100 -3.862 1.00 0.00 H new ATOM 0 HB2 TYR A 334 -2.519 0.445 -1.892 1.00 0.00 H new ATOM 0 HB3 TYR A 334 -2.628 1.790 -3.011 1.00 0.00 H new ATOM 0 HD1 TYR A 334 -2.205 -1.915 -2.806 1.00 0.00 H new ATOM 0 HD2 TYR A 334 -3.082 1.446 -5.328 1.00 0.00 H new ATOM 0 HE1 TYR A 334 -2.900 -3.458 -4.620 1.00 0.00 H new ATOM 0 HE2 TYR A 334 -3.777 -0.092 -7.141 1.00 0.00 H new ATOM 0 HH TYR A 334 -4.045 -2.212 -7.792 1.00 0.00 H new ATOM 409 N HIS A 335 -0.393 3.320 -2.500 1.00 0.00 N ATOM 410 CA HIS A 335 -0.066 4.529 -1.703 1.00 0.00 C ATOM 411 C HIS A 335 -1.368 5.154 -1.217 1.00 0.00 C ATOM 412 O HIS A 335 -2.378 5.099 -1.889 1.00 0.00 O ATOM 413 CB HIS A 335 0.646 5.554 -2.579 1.00 0.00 C ATOM 414 CG HIS A 335 2.096 5.206 -2.731 1.00 0.00 C ATOM 415 ND1 HIS A 335 2.689 5.048 -3.978 1.00 0.00 N ATOM 416 CD2 HIS A 335 3.085 4.968 -1.807 1.00 0.00 C ATOM 417 CE1 HIS A 335 3.981 4.723 -3.766 1.00 0.00 C ATOM 418 NE2 HIS A 335 4.268 4.666 -2.465 1.00 0.00 N ATOM 0 H HIS A 335 -0.721 3.503 -3.448 1.00 0.00 H new ATOM 0 HA HIS A 335 0.575 4.247 -0.868 1.00 0.00 H new ATOM 0 HB2 HIS A 335 0.172 5.593 -3.560 1.00 0.00 H new ATOM 0 HB3 HIS A 335 0.549 6.546 -2.138 1.00 0.00 H new ATOM 0 HD1 HIS A 335 2.233 5.157 -4.884 1.00 0.00 H new ATOM 0 HD2 HIS A 335 2.960 5.010 -0.735 1.00 0.00 H new ATOM 0 HE1 HIS A 335 4.695 4.532 -4.553 1.00 0.00 H new ATOM 426 N THR A 336 -1.359 5.753 -0.067 1.00 0.00 N ATOM 427 CA THR A 336 -2.606 6.382 0.433 1.00 0.00 C ATOM 428 C THR A 336 -3.121 7.379 -0.613 1.00 0.00 C ATOM 429 O THR A 336 -4.310 7.562 -0.774 1.00 0.00 O ATOM 430 CB THR A 336 -2.322 7.115 1.753 1.00 0.00 C ATOM 431 OG1 THR A 336 -3.548 7.498 2.349 1.00 0.00 O ATOM 432 CG2 THR A 336 -1.472 8.361 1.492 1.00 0.00 C ATOM 0 H THR A 336 -0.548 5.835 0.547 1.00 0.00 H new ATOM 0 HA THR A 336 -3.360 5.614 0.607 1.00 0.00 H new ATOM 0 HB THR A 336 -1.778 6.448 2.422 1.00 0.00 H new ATOM 0 HG1 THR A 336 -3.370 7.979 3.184 1.00 0.00 H new ATOM 0 HG21 THR A 336 -1.277 8.872 2.435 1.00 0.00 H new ATOM 0 HG22 THR A 336 -0.526 8.067 1.036 1.00 0.00 H new ATOM 0 HG23 THR A 336 -2.006 9.032 0.819 1.00 0.00 H new ATOM 440 N PHE A 337 -2.232 8.037 -1.314 1.00 0.00 N ATOM 441 CA PHE A 337 -2.672 9.034 -2.332 1.00 0.00 C ATOM 442 C PHE A 337 -2.997 8.369 -3.676 1.00 0.00 C ATOM 443 O PHE A 337 -3.751 8.903 -4.464 1.00 0.00 O ATOM 444 CB PHE A 337 -1.572 10.083 -2.531 1.00 0.00 C ATOM 445 CG PHE A 337 -0.222 9.417 -2.668 1.00 0.00 C ATOM 446 CD1 PHE A 337 0.229 8.985 -3.922 1.00 0.00 C ATOM 447 CD2 PHE A 337 0.585 9.241 -1.537 1.00 0.00 C ATOM 448 CE1 PHE A 337 1.487 8.376 -4.043 1.00 0.00 C ATOM 449 CE2 PHE A 337 1.842 8.635 -1.659 1.00 0.00 C ATOM 450 CZ PHE A 337 2.292 8.202 -2.911 1.00 0.00 C ATOM 0 H PHE A 337 -1.222 7.926 -1.224 1.00 0.00 H new ATOM 0 HA PHE A 337 -3.582 9.509 -1.965 1.00 0.00 H new ATOM 0 HB2 PHE A 337 -1.783 10.676 -3.421 1.00 0.00 H new ATOM 0 HB3 PHE A 337 -1.560 10.771 -1.686 1.00 0.00 H new ATOM 0 HD1 PHE A 337 -0.392 9.121 -4.795 1.00 0.00 H new ATOM 0 HD2 PHE A 337 0.238 9.573 -0.570 1.00 0.00 H new ATOM 0 HE1 PHE A 337 1.834 8.041 -5.009 1.00 0.00 H new ATOM 0 HE2 PHE A 337 2.464 8.502 -0.786 1.00 0.00 H new ATOM 0 HZ PHE A 337 3.261 7.733 -3.004 1.00 0.00 H new ATOM 460 N CYS A 338 -2.444 7.224 -3.956 1.00 0.00 N ATOM 461 CA CYS A 338 -2.740 6.565 -5.257 1.00 0.00 C ATOM 462 C CYS A 338 -4.058 5.803 -5.157 1.00 0.00 C ATOM 463 O CYS A 338 -4.503 5.178 -6.100 1.00 0.00 O ATOM 464 CB CYS A 338 -1.622 5.586 -5.584 1.00 0.00 C ATOM 465 SG CYS A 338 -0.088 6.497 -5.853 1.00 0.00 S ATOM 0 H CYS A 338 -1.803 6.718 -3.345 1.00 0.00 H new ATOM 0 HA CYS A 338 -2.815 7.320 -6.039 1.00 0.00 H new ATOM 0 HB2 CYS A 338 -1.497 4.874 -4.768 1.00 0.00 H new ATOM 0 HB3 CYS A 338 -1.877 5.010 -6.474 1.00 0.00 H new ATOM 0 HG CYS A 338 0.128 7.291 -4.846 1.00 0.00 H new ATOM 470 N LEU A 339 -4.666 5.825 -4.011 1.00 0.00 N ATOM 471 CA LEU A 339 -5.938 5.080 -3.825 1.00 0.00 C ATOM 472 C LEU A 339 -7.140 6.022 -3.911 1.00 0.00 C ATOM 473 O LEU A 339 -7.607 6.379 -4.974 1.00 0.00 O ATOM 474 CB LEU A 339 -5.891 4.433 -2.444 1.00 0.00 C ATOM 475 CG LEU A 339 -5.213 3.074 -2.556 1.00 0.00 C ATOM 476 CD1 LEU A 339 -4.477 2.774 -1.258 1.00 0.00 C ATOM 477 CD2 LEU A 339 -6.264 1.999 -2.803 1.00 0.00 C ATOM 0 H LEU A 339 -4.336 6.330 -3.188 1.00 0.00 H new ATOM 0 HA LEU A 339 -6.047 4.330 -4.608 1.00 0.00 H new ATOM 0 HB2 LEU A 339 -5.345 5.070 -1.748 1.00 0.00 H new ATOM 0 HB3 LEU A 339 -6.900 4.319 -2.047 1.00 0.00 H new ATOM 0 HG LEU A 339 -4.506 3.085 -3.385 1.00 0.00 H new ATOM 0 HD11 LEU A 339 -3.990 1.802 -1.332 1.00 0.00 H new ATOM 0 HD12 LEU A 339 -3.726 3.544 -1.079 1.00 0.00 H new ATOM 0 HD13 LEU A 339 -5.187 2.761 -0.431 1.00 0.00 H new ATOM 0 HD21 LEU A 339 -5.778 1.027 -2.883 1.00 0.00 H new ATOM 0 HD22 LEU A 339 -6.971 1.984 -1.974 1.00 0.00 H new ATOM 0 HD23 LEU A 339 -6.796 2.216 -3.729 1.00 0.00 H new ATOM 489 N ILE A 340 -7.627 6.419 -2.777 1.00 0.00 N ATOM 490 CA ILE A 340 -8.792 7.340 -2.695 1.00 0.00 C ATOM 491 C ILE A 340 -8.288 8.540 -1.906 1.00 0.00 C ATOM 492 O ILE A 340 -7.220 8.445 -1.334 1.00 0.00 O ATOM 493 CB ILE A 340 -9.912 6.597 -1.924 1.00 0.00 C ATOM 494 CG1 ILE A 340 -11.259 6.612 -2.677 1.00 0.00 C ATOM 495 CG2 ILE A 340 -10.100 7.200 -0.525 1.00 0.00 C ATOM 496 CD1 ILE A 340 -11.740 5.172 -2.871 1.00 0.00 C ATOM 0 H ILE A 340 -7.255 6.135 -1.871 1.00 0.00 H new ATOM 0 HA ILE A 340 -9.186 7.652 -3.662 1.00 0.00 H new ATOM 0 HB ILE A 340 -9.591 5.559 -1.837 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -11.998 7.183 -2.115 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -11.144 7.104 -3.643 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -10.891 6.664 -0.001 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -9.170 7.114 0.036 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -10.373 8.251 -0.616 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -12.692 5.175 -3.403 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -11.002 4.617 -3.450 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -11.869 4.697 -1.898 1.00 0.00 H new ATOM 508 N PRO A 341 -9.000 9.649 -1.844 1.00 0.00 N ATOM 509 CA PRO A 341 -8.547 10.819 -1.074 1.00 0.00 C ATOM 510 C PRO A 341 -7.566 10.373 0.023 1.00 0.00 C ATOM 511 O PRO A 341 -7.929 9.611 0.898 1.00 0.00 O ATOM 512 CB PRO A 341 -9.862 11.347 -0.498 1.00 0.00 C ATOM 513 CG PRO A 341 -10.927 10.938 -1.487 1.00 0.00 C ATOM 514 CD PRO A 341 -10.285 9.947 -2.477 1.00 0.00 C ATOM 0 HA PRO A 341 -8.009 11.571 -1.650 1.00 0.00 H new ATOM 0 HB2 PRO A 341 -10.057 10.923 0.487 1.00 0.00 H new ATOM 0 HB3 PRO A 341 -9.832 12.430 -0.379 1.00 0.00 H new ATOM 0 HG2 PRO A 341 -11.769 10.475 -0.973 1.00 0.00 H new ATOM 0 HG3 PRO A 341 -11.315 11.809 -2.014 1.00 0.00 H new ATOM 0 HD2 PRO A 341 -10.892 9.050 -2.604 1.00 0.00 H new ATOM 0 HD3 PRO A 341 -10.157 10.388 -3.466 1.00 0.00 H new ATOM 522 N PRO A 342 -6.311 10.753 -0.068 1.00 0.00 N ATOM 523 CA PRO A 342 -5.273 10.281 0.879 1.00 0.00 C ATOM 524 C PRO A 342 -5.788 10.052 2.295 1.00 0.00 C ATOM 525 O PRO A 342 -6.444 10.890 2.883 1.00 0.00 O ATOM 526 CB PRO A 342 -4.237 11.399 0.854 1.00 0.00 C ATOM 527 CG PRO A 342 -4.347 12.024 -0.500 1.00 0.00 C ATOM 528 CD PRO A 342 -5.734 11.681 -1.060 1.00 0.00 C ATOM 0 HA PRO A 342 -4.885 9.306 0.583 1.00 0.00 H new ATOM 0 HB2 PRO A 342 -4.431 12.130 1.639 1.00 0.00 H new ATOM 0 HB3 PRO A 342 -3.234 11.007 1.024 1.00 0.00 H new ATOM 0 HG2 PRO A 342 -4.217 13.104 -0.434 1.00 0.00 H new ATOM 0 HG3 PRO A 342 -3.565 11.648 -1.159 1.00 0.00 H new ATOM 0 HD2 PRO A 342 -6.349 12.574 -1.173 1.00 0.00 H new ATOM 0 HD3 PRO A 342 -5.662 11.217 -2.044 1.00 0.00 H new ATOM 536 N LEU A 343 -5.469 8.912 2.850 1.00 0.00 N ATOM 537 CA LEU A 343 -5.905 8.607 4.238 1.00 0.00 C ATOM 538 C LEU A 343 -5.066 9.437 5.207 1.00 0.00 C ATOM 539 O LEU A 343 -4.032 9.966 4.847 1.00 0.00 O ATOM 540 CB LEU A 343 -5.692 7.119 4.528 1.00 0.00 C ATOM 541 CG LEU A 343 -6.740 6.284 3.787 1.00 0.00 C ATOM 542 CD1 LEU A 343 -6.736 6.633 2.297 1.00 0.00 C ATOM 543 CD2 LEU A 343 -6.404 4.802 3.954 1.00 0.00 C ATOM 0 H LEU A 343 -4.923 8.179 2.397 1.00 0.00 H new ATOM 0 HA LEU A 343 -6.962 8.847 4.356 1.00 0.00 H new ATOM 0 HB2 LEU A 343 -4.691 6.820 4.217 1.00 0.00 H new ATOM 0 HB3 LEU A 343 -5.761 6.936 5.600 1.00 0.00 H new ATOM 0 HG LEU A 343 -7.726 6.497 4.201 1.00 0.00 H new ATOM 0 HD11 LEU A 343 -7.485 6.033 1.781 1.00 0.00 H new ATOM 0 HD12 LEU A 343 -6.968 7.690 2.170 1.00 0.00 H new ATOM 0 HD13 LEU A 343 -5.752 6.425 1.877 1.00 0.00 H new ATOM 0 HD21 LEU A 343 -7.145 4.199 3.429 1.00 0.00 H new ATOM 0 HD22 LEU A 343 -5.416 4.604 3.539 1.00 0.00 H new ATOM 0 HD23 LEU A 343 -6.411 4.544 5.013 1.00 0.00 H new ATOM 555 N HIS A 344 -5.492 9.563 6.433 1.00 0.00 N ATOM 556 CA HIS A 344 -4.699 10.368 7.401 1.00 0.00 C ATOM 557 C HIS A 344 -3.321 9.734 7.569 1.00 0.00 C ATOM 558 O HIS A 344 -2.315 10.414 7.618 1.00 0.00 O ATOM 559 CB HIS A 344 -5.413 10.398 8.754 1.00 0.00 C ATOM 560 CG HIS A 344 -4.490 10.985 9.784 1.00 0.00 C ATOM 561 ND1 HIS A 344 -3.615 12.020 9.487 1.00 0.00 N ATOM 562 CD2 HIS A 344 -4.283 10.686 11.108 1.00 0.00 C ATOM 563 CE1 HIS A 344 -2.926 12.301 10.609 1.00 0.00 C ATOM 564 NE2 HIS A 344 -3.297 11.519 11.622 1.00 0.00 N ATOM 0 H HIS A 344 -6.347 9.147 6.803 1.00 0.00 H new ATOM 0 HA HIS A 344 -4.594 11.387 7.027 1.00 0.00 H new ATOM 0 HB2 HIS A 344 -6.325 10.991 8.685 1.00 0.00 H new ATOM 0 HB3 HIS A 344 -5.709 9.390 9.045 1.00 0.00 H new ATOM 0 HD2 HIS A 344 -4.806 9.922 11.664 1.00 0.00 H new ATOM 0 HE1 HIS A 344 -2.167 13.066 10.679 1.00 0.00 H new ATOM 0 HE2 HIS A 344 -2.933 11.530 12.575 1.00 0.00 H new ATOM 573 N ASP A 345 -3.264 8.437 7.646 1.00 0.00 N ATOM 574 CA ASP A 345 -1.950 7.760 7.797 1.00 0.00 C ATOM 575 C ASP A 345 -2.094 6.290 7.411 1.00 0.00 C ATOM 576 O ASP A 345 -3.175 5.821 7.119 1.00 0.00 O ATOM 577 CB ASP A 345 -1.474 7.862 9.248 1.00 0.00 C ATOM 578 CG ASP A 345 0.025 7.570 9.314 1.00 0.00 C ATOM 579 OD1 ASP A 345 0.625 7.413 8.262 1.00 0.00 O ATOM 580 OD2 ASP A 345 0.549 7.509 10.413 1.00 0.00 O ATOM 0 H ASP A 345 -4.072 7.815 7.611 1.00 0.00 H new ATOM 0 HA ASP A 345 -1.219 8.242 7.147 1.00 0.00 H new ATOM 0 HB2 ASP A 345 -1.679 8.858 9.640 1.00 0.00 H new ATOM 0 HB3 ASP A 345 -2.021 7.155 9.872 1.00 0.00 H new ATOM 585 N VAL A 346 -1.014 5.562 7.403 1.00 0.00 N ATOM 586 CA VAL A 346 -1.087 4.120 7.028 1.00 0.00 C ATOM 587 C VAL A 346 -1.724 3.315 8.180 1.00 0.00 C ATOM 588 O VAL A 346 -1.161 3.228 9.253 1.00 0.00 O ATOM 589 CB VAL A 346 0.332 3.602 6.782 1.00 0.00 C ATOM 590 CG1 VAL A 346 0.395 2.110 7.113 1.00 0.00 C ATOM 591 CG2 VAL A 346 0.703 3.813 5.313 1.00 0.00 C ATOM 0 H VAL A 346 -0.082 5.902 7.640 1.00 0.00 H new ATOM 0 HA VAL A 346 -1.692 4.006 6.129 1.00 0.00 H new ATOM 0 HB VAL A 346 1.032 4.145 7.417 1.00 0.00 H new ATOM 0 HG11 VAL A 346 1.406 1.741 6.938 1.00 0.00 H new ATOM 0 HG12 VAL A 346 0.129 1.958 8.159 1.00 0.00 H new ATOM 0 HG13 VAL A 346 -0.305 1.567 6.478 1.00 0.00 H new ATOM 0 HG21 VAL A 346 1.714 3.445 5.136 1.00 0.00 H new ATOM 0 HG22 VAL A 346 0.003 3.269 4.679 1.00 0.00 H new ATOM 0 HG23 VAL A 346 0.658 4.876 5.075 1.00 0.00 H new ATOM 601 N PRO A 347 -2.883 2.723 7.968 1.00 0.00 N ATOM 602 CA PRO A 347 -3.574 1.911 9.022 1.00 0.00 C ATOM 603 C PRO A 347 -2.631 0.920 9.719 1.00 0.00 C ATOM 604 O PRO A 347 -1.607 0.539 9.188 1.00 0.00 O ATOM 605 CB PRO A 347 -4.658 1.166 8.249 1.00 0.00 C ATOM 606 CG PRO A 347 -4.970 2.039 7.081 1.00 0.00 C ATOM 607 CD PRO A 347 -3.673 2.759 6.721 1.00 0.00 C ATOM 0 HA PRO A 347 -3.961 2.540 9.824 1.00 0.00 H new ATOM 0 HB2 PRO A 347 -4.309 0.185 7.926 1.00 0.00 H new ATOM 0 HB3 PRO A 347 -5.541 1.003 8.866 1.00 0.00 H new ATOM 0 HG2 PRO A 347 -5.332 1.448 6.240 1.00 0.00 H new ATOM 0 HG3 PRO A 347 -5.755 2.754 7.329 1.00 0.00 H new ATOM 0 HD2 PRO A 347 -3.152 2.258 5.905 1.00 0.00 H new ATOM 0 HD3 PRO A 347 -3.862 3.783 6.398 1.00 0.00 H new ATOM 615 N LYS A 348 -2.969 0.517 10.917 1.00 0.00 N ATOM 616 CA LYS A 348 -2.098 -0.424 11.681 1.00 0.00 C ATOM 617 C LYS A 348 -2.312 -1.876 11.237 1.00 0.00 C ATOM 618 O LYS A 348 -2.070 -2.796 11.993 1.00 0.00 O ATOM 619 CB LYS A 348 -2.427 -0.298 13.167 1.00 0.00 C ATOM 620 CG LYS A 348 -2.096 1.115 13.648 1.00 0.00 C ATOM 621 CD LYS A 348 -2.317 1.207 15.159 1.00 0.00 C ATOM 622 CE LYS A 348 -2.107 2.650 15.619 1.00 0.00 C ATOM 623 NZ LYS A 348 -1.945 2.681 17.101 1.00 0.00 N ATOM 0 H LYS A 348 -3.819 0.803 11.402 1.00 0.00 H new ATOM 0 HA LYS A 348 -1.057 -0.164 11.491 1.00 0.00 H new ATOM 0 HB2 LYS A 348 -3.482 -0.512 13.336 1.00 0.00 H new ATOM 0 HB3 LYS A 348 -1.858 -1.030 13.739 1.00 0.00 H new ATOM 0 HG2 LYS A 348 -1.062 1.360 13.406 1.00 0.00 H new ATOM 0 HG3 LYS A 348 -2.724 1.842 13.133 1.00 0.00 H new ATOM 0 HD2 LYS A 348 -3.325 0.877 15.410 1.00 0.00 H new ATOM 0 HD3 LYS A 348 -1.626 0.544 15.679 1.00 0.00 H new ATOM 0 HE2 LYS A 348 -1.225 3.072 15.137 1.00 0.00 H new ATOM 0 HE3 LYS A 348 -2.957 3.265 15.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 348 -1.802 3.662 17.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 348 -2.799 2.295 17.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 348 -1.121 2.108 17.372 1.00 0.00 H new ATOM 637 N GLY A 349 -2.745 -2.098 10.025 1.00 0.00 N ATOM 638 CA GLY A 349 -2.947 -3.504 9.554 1.00 0.00 C ATOM 639 C GLY A 349 -4.441 -3.849 9.508 1.00 0.00 C ATOM 640 O GLY A 349 -4.821 -4.905 9.044 1.00 0.00 O ATOM 0 H GLY A 349 -2.967 -1.373 9.342 1.00 0.00 H new ATOM 0 HA2 GLY A 349 -2.509 -3.628 8.564 1.00 0.00 H new ATOM 0 HA3 GLY A 349 -2.429 -4.194 10.220 1.00 0.00 H new ATOM 644 N ASP A 350 -5.290 -2.981 9.987 1.00 0.00 N ATOM 645 CA ASP A 350 -6.752 -3.280 9.971 1.00 0.00 C ATOM 646 C ASP A 350 -7.444 -2.490 8.855 1.00 0.00 C ATOM 647 O ASP A 350 -8.381 -1.756 9.097 1.00 0.00 O ATOM 648 CB ASP A 350 -7.364 -2.891 11.319 1.00 0.00 C ATOM 649 CG ASP A 350 -6.807 -3.801 12.416 1.00 0.00 C ATOM 650 OD1 ASP A 350 -6.199 -4.803 12.072 1.00 0.00 O ATOM 651 OD2 ASP A 350 -6.996 -3.482 13.577 1.00 0.00 O ATOM 0 H ASP A 350 -5.036 -2.078 10.388 1.00 0.00 H new ATOM 0 HA ASP A 350 -6.893 -4.346 9.792 1.00 0.00 H new ATOM 0 HB2 ASP A 350 -7.137 -1.849 11.546 1.00 0.00 H new ATOM 0 HB3 ASP A 350 -8.450 -2.978 11.276 1.00 0.00 H new ATOM 656 N TRP A 351 -6.991 -2.626 7.637 1.00 0.00 N ATOM 657 CA TRP A 351 -7.632 -1.869 6.521 1.00 0.00 C ATOM 658 C TRP A 351 -7.590 -2.687 5.233 1.00 0.00 C ATOM 659 O TRP A 351 -6.737 -3.532 5.041 1.00 0.00 O ATOM 660 CB TRP A 351 -6.877 -0.561 6.316 1.00 0.00 C ATOM 661 CG TRP A 351 -6.994 -0.104 4.896 1.00 0.00 C ATOM 662 CD1 TRP A 351 -7.929 0.751 4.421 1.00 0.00 C ATOM 663 CD2 TRP A 351 -6.146 -0.450 3.766 1.00 0.00 C ATOM 664 NE1 TRP A 351 -7.702 0.953 3.069 1.00 0.00 N ATOM 665 CE2 TRP A 351 -6.613 0.232 2.619 1.00 0.00 C ATOM 666 CE3 TRP A 351 -5.027 -1.284 3.629 1.00 0.00 C ATOM 667 CZ2 TRP A 351 -5.981 0.092 1.380 1.00 0.00 C ATOM 668 CZ3 TRP A 351 -4.394 -1.425 2.386 1.00 0.00 C ATOM 669 CH2 TRP A 351 -4.868 -0.738 1.266 1.00 0.00 C ATOM 0 H TRP A 351 -6.210 -3.224 7.367 1.00 0.00 H new ATOM 0 HA TRP A 351 -8.673 -1.667 6.773 1.00 0.00 H new ATOM 0 HB2 TRP A 351 -7.274 0.203 6.984 1.00 0.00 H new ATOM 0 HB3 TRP A 351 -5.827 -0.696 6.575 1.00 0.00 H new ATOM 0 HD1 TRP A 351 -8.721 1.202 5.000 1.00 0.00 H new ATOM 0 HE1 TRP A 351 -8.270 1.560 2.478 1.00 0.00 H new ATOM 0 HE3 TRP A 351 -4.650 -1.821 4.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 351 -6.353 0.624 0.517 1.00 0.00 H new ATOM 0 HZ3 TRP A 351 -3.533 -2.070 2.294 1.00 0.00 H new ATOM 0 HH2 TRP A 351 -4.372 -0.850 0.313 1.00 0.00 H new ATOM 680 N ARG A 352 -8.507 -2.429 4.344 1.00 0.00 N ATOM 681 CA ARG A 352 -8.541 -3.163 3.054 1.00 0.00 C ATOM 682 C ARG A 352 -8.673 -2.153 1.911 1.00 0.00 C ATOM 683 O ARG A 352 -9.083 -1.027 2.109 1.00 0.00 O ATOM 684 CB ARG A 352 -9.735 -4.117 3.039 1.00 0.00 C ATOM 685 CG ARG A 352 -9.558 -5.174 4.129 1.00 0.00 C ATOM 686 CD ARG A 352 -10.689 -6.197 4.027 1.00 0.00 C ATOM 687 NE ARG A 352 -10.485 -7.044 2.817 1.00 0.00 N ATOM 688 CZ ARG A 352 -11.261 -8.071 2.602 1.00 0.00 C ATOM 689 NH1 ARG A 352 -12.212 -8.360 3.447 1.00 0.00 N ATOM 690 NH2 ARG A 352 -11.084 -8.812 1.541 1.00 0.00 N ATOM 0 H ARG A 352 -9.242 -1.732 4.460 1.00 0.00 H new ATOM 0 HA ARG A 352 -7.624 -3.739 2.932 1.00 0.00 H new ATOM 0 HB2 ARG A 352 -10.659 -3.562 3.202 1.00 0.00 H new ATOM 0 HB3 ARG A 352 -9.819 -4.596 2.063 1.00 0.00 H new ATOM 0 HG2 ARG A 352 -8.593 -5.669 4.019 1.00 0.00 H new ATOM 0 HG3 ARG A 352 -9.565 -4.704 5.112 1.00 0.00 H new ATOM 0 HD2 ARG A 352 -10.712 -6.820 4.921 1.00 0.00 H new ATOM 0 HD3 ARG A 352 -11.651 -5.687 3.969 1.00 0.00 H new ATOM 0 HE ARG A 352 -9.739 -6.821 2.158 1.00 0.00 H new ATOM 0 HH11 ARG A 352 -12.350 -7.783 4.277 1.00 0.00 H new ATOM 0 HH12 ARG A 352 -12.818 -9.163 3.278 1.00 0.00 H new ATOM 0 HH21 ARG A 352 -10.339 -8.588 0.881 1.00 0.00 H new ATOM 0 HH22 ARG A 352 -11.690 -9.615 1.373 1.00 0.00 H new ATOM 704 N CYS A 353 -8.327 -2.546 0.720 1.00 0.00 N ATOM 705 CA CYS A 353 -8.424 -1.612 -0.436 1.00 0.00 C ATOM 706 C CYS A 353 -9.871 -1.606 -0.961 1.00 0.00 C ATOM 707 O CYS A 353 -10.690 -2.370 -0.501 1.00 0.00 O ATOM 708 CB CYS A 353 -7.483 -2.111 -1.523 1.00 0.00 C ATOM 709 SG CYS A 353 -8.276 -3.491 -2.372 1.00 0.00 S ATOM 0 H CYS A 353 -7.979 -3.478 0.495 1.00 0.00 H new ATOM 0 HA CYS A 353 -8.151 -0.599 -0.139 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -7.259 -1.310 -2.228 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -6.535 -2.427 -1.088 1.00 0.00 H new ATOM 0 HG CYS A 353 -7.733 -4.607 -1.987 1.00 0.00 H new ATOM 714 N PRO A 354 -10.201 -0.753 -1.908 1.00 0.00 N ATOM 715 CA PRO A 354 -11.587 -0.689 -2.464 1.00 0.00 C ATOM 716 C PRO A 354 -11.973 -1.989 -3.170 1.00 0.00 C ATOM 717 O PRO A 354 -13.111 -2.413 -3.136 1.00 0.00 O ATOM 718 CB PRO A 354 -11.547 0.483 -3.454 1.00 0.00 C ATOM 719 CG PRO A 354 -10.311 1.249 -3.115 1.00 0.00 C ATOM 720 CD PRO A 354 -9.323 0.226 -2.569 1.00 0.00 C ATOM 0 HA PRO A 354 -12.333 -0.551 -1.682 1.00 0.00 H new ATOM 0 HB2 PRO A 354 -11.518 0.126 -4.484 1.00 0.00 H new ATOM 0 HB3 PRO A 354 -12.435 1.108 -3.358 1.00 0.00 H new ATOM 0 HG2 PRO A 354 -9.908 1.750 -3.995 1.00 0.00 H new ATOM 0 HG3 PRO A 354 -10.521 2.022 -2.376 1.00 0.00 H new ATOM 0 HD2 PRO A 354 -8.733 -0.231 -3.364 1.00 0.00 H new ATOM 0 HD3 PRO A 354 -8.620 0.676 -1.869 1.00 0.00 H new ATOM 823 N ALA B 363 -3.616 -1.944 7.478 1.00 0.00 N ATOM 824 CA ALA B 363 -2.680 -1.923 6.321 1.00 0.00 C ATOM 825 C ALA B 363 -1.256 -2.130 6.822 1.00 0.00 C ATOM 826 O ALA B 363 -0.938 -1.833 7.957 1.00 0.00 O ATOM 827 CB ALA B 363 -2.771 -0.574 5.606 1.00 0.00 C ATOM 0 HA ALA B 363 -2.948 -2.719 5.626 1.00 0.00 H new ATOM 0 HB1 ALA B 363 -2.084 -0.564 4.760 1.00 0.00 H new ATOM 0 HB2 ALA B 363 -3.789 -0.420 5.249 1.00 0.00 H new ATOM 0 HB3 ALA B 363 -2.505 0.224 6.299 1.00 0.00 H new ATOM 835 N ARG B 364 -0.397 -2.629 5.978 1.00 0.00 N ATOM 836 CA ARG B 364 1.015 -2.851 6.393 1.00 0.00 C ATOM 837 C ARG B 364 1.918 -1.931 5.567 1.00 0.00 C ATOM 838 O ARG B 364 1.697 -1.719 4.392 1.00 0.00 O ATOM 839 CB ARG B 364 1.365 -4.321 6.170 1.00 0.00 C ATOM 840 CG ARG B 364 0.578 -5.167 7.174 1.00 0.00 C ATOM 841 CD ARG B 364 0.481 -6.606 6.673 1.00 0.00 C ATOM 842 NE ARG B 364 1.829 -7.238 6.697 1.00 0.00 N ATOM 843 CZ ARG B 364 2.089 -8.246 5.908 1.00 0.00 C ATOM 844 NH1 ARG B 364 1.168 -8.695 5.101 1.00 0.00 N ATOM 845 NH2 ARG B 364 3.270 -8.802 5.927 1.00 0.00 N ATOM 0 H ARG B 364 -0.613 -2.893 5.017 1.00 0.00 H new ATOM 0 HA ARG B 364 1.157 -2.619 7.448 1.00 0.00 H new ATOM 0 HB2 ARG B 364 1.120 -4.618 5.150 1.00 0.00 H new ATOM 0 HB3 ARG B 364 2.436 -4.479 6.299 1.00 0.00 H new ATOM 0 HG2 ARG B 364 1.069 -5.143 8.147 1.00 0.00 H new ATOM 0 HG3 ARG B 364 -0.420 -4.751 7.310 1.00 0.00 H new ATOM 0 HD2 ARG B 364 -0.208 -7.173 7.298 1.00 0.00 H new ATOM 0 HD3 ARG B 364 0.079 -6.622 5.660 1.00 0.00 H new ATOM 0 HE ARG B 364 2.548 -6.885 7.328 1.00 0.00 H new ATOM 0 HH11 ARG B 364 0.246 -8.259 5.086 1.00 0.00 H new ATOM 0 HH12 ARG B 364 1.370 -9.482 4.484 1.00 0.00 H new ATOM 0 HH21 ARG B 364 3.990 -8.449 6.558 1.00 0.00 H new ATOM 0 HH22 ARG B 364 3.473 -9.589 5.311 1.00 0.00 H new ATOM 859 N THR B 365 2.909 -1.351 6.186 1.00 0.00 N ATOM 860 CA THR B 365 3.800 -0.404 5.455 1.00 0.00 C ATOM 861 C THR B 365 4.893 -1.143 4.682 1.00 0.00 C ATOM 862 O THR B 365 5.482 -2.092 5.158 1.00 0.00 O ATOM 863 CB THR B 365 4.455 0.546 6.461 1.00 0.00 C ATOM 864 OG1 THR B 365 3.616 1.677 6.658 1.00 0.00 O ATOM 865 CG2 THR B 365 5.816 1.001 5.933 1.00 0.00 C ATOM 0 H THR B 365 3.141 -1.492 7.169 1.00 0.00 H new ATOM 0 HA THR B 365 3.192 0.150 4.740 1.00 0.00 H new ATOM 0 HB THR B 365 4.595 0.027 7.409 1.00 0.00 H new ATOM 0 HG1 THR B 365 4.033 2.285 7.303 1.00 0.00 H new ATOM 0 HG21 THR B 365 6.278 1.677 6.653 1.00 0.00 H new ATOM 0 HG22 THR B 365 6.458 0.133 5.787 1.00 0.00 H new ATOM 0 HG23 THR B 365 5.683 1.518 4.983 1.00 0.00 H new ATOM 873 N LYS B 366 5.185 -0.675 3.496 1.00 0.00 N ATOM 874 CA LYS B 366 6.262 -1.298 2.680 1.00 0.00 C ATOM 875 C LYS B 366 7.192 -0.188 2.196 1.00 0.00 C ATOM 876 O LYS B 366 6.751 0.902 1.869 1.00 0.00 O ATOM 877 CB LYS B 366 5.668 -2.015 1.461 1.00 0.00 C ATOM 878 CG LYS B 366 4.482 -2.893 1.872 1.00 0.00 C ATOM 879 CD LYS B 366 4.974 -4.153 2.603 1.00 0.00 C ATOM 880 CE LYS B 366 3.929 -4.603 3.624 1.00 0.00 C ATOM 881 NZ LYS B 366 4.498 -5.706 4.452 1.00 0.00 N ATOM 0 H LYS B 366 4.718 0.119 3.057 1.00 0.00 H new ATOM 0 HA LYS B 366 6.801 -2.027 3.285 1.00 0.00 H new ATOM 0 HB2 LYS B 366 5.344 -1.281 0.723 1.00 0.00 H new ATOM 0 HB3 LYS B 366 6.433 -2.629 0.986 1.00 0.00 H new ATOM 0 HG2 LYS B 366 3.811 -2.328 2.519 1.00 0.00 H new ATOM 0 HG3 LYS B 366 3.909 -3.178 0.989 1.00 0.00 H new ATOM 0 HD2 LYS B 366 5.161 -4.951 1.885 1.00 0.00 H new ATOM 0 HD3 LYS B 366 5.920 -3.947 3.104 1.00 0.00 H new ATOM 0 HE2 LYS B 366 3.640 -3.766 4.260 1.00 0.00 H new ATOM 0 HE3 LYS B 366 3.027 -4.942 3.114 1.00 0.00 H new ATOM 0 HZ1 LYS B 366 3.791 -6.017 5.149 1.00 0.00 H new ATOM 0 HZ2 LYS B 366 4.753 -6.505 3.837 1.00 0.00 H new ATOM 0 HZ3 LYS B 366 5.347 -5.366 4.948 1.00 0.00 H new ATOM 895 N GLN B 367 8.470 -0.458 2.150 1.00 0.00 N ATOM 896 CA GLN B 367 9.448 0.575 1.698 1.00 0.00 C ATOM 897 C GLN B 367 10.306 0.005 0.571 1.00 0.00 C ATOM 898 O GLN B 367 10.499 -1.191 0.471 1.00 0.00 O ATOM 899 CB GLN B 367 10.355 0.951 2.868 1.00 0.00 C ATOM 900 CG GLN B 367 11.262 -0.233 3.211 1.00 0.00 C ATOM 901 CD GLN B 367 11.968 0.033 4.542 1.00 0.00 C ATOM 902 OE1 GLN B 367 11.369 0.534 5.471 1.00 0.00 O ATOM 903 NE2 GLN B 367 13.227 -0.286 4.674 1.00 0.00 N ATOM 0 H GLN B 367 8.881 -1.355 2.408 1.00 0.00 H new ATOM 0 HA GLN B 367 8.911 1.454 1.343 1.00 0.00 H new ATOM 0 HB2 GLN B 367 10.958 1.822 2.610 1.00 0.00 H new ATOM 0 HB3 GLN B 367 9.754 1.225 3.735 1.00 0.00 H new ATOM 0 HG2 GLN B 367 10.674 -1.148 3.276 1.00 0.00 H new ATOM 0 HG3 GLN B 367 11.998 -0.382 2.421 1.00 0.00 H new ATOM 0 HE21 GLN B 367 13.731 -0.707 3.894 1.00 0.00 H new ATOM 0 HE22 GLN B 367 13.707 -0.114 5.558 1.00 0.00 H new