USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=13 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 -47:sc= -6.96! USER MOD Set 1.2: A 330 CYS SG : rot 180:sc= -1.19! USER MOD Set 1.3: A 353 CYS SG : rot 151:sc= -2.15! USER MOD Set 2.1: A 312 CYS SG : rot -144:sc= 1.01 USER MOD Set 2.2: A 315 CYS SG : rot 29:sc= 0.179 USER MOD Set 2.3: A 335 HIS : no HE2:sc= -4.24! C(o=-5.6!,f=-7.3!) USER MOD Set 2.4: A 338 CYS SG : rot 53:sc= -2.54! USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 319 ASN : amide:sc= -1.08 X(o=-1.1,f=-0.87) USER MOD Single : A 333 SER OG : rot 180:sc=-0.00168 USER MOD Single : A 334 TYR OH : rot 80:sc= 0.646 USER MOD Single : A 336 THR OG1 : rot -179:sc= -1.3! USER MOD Single : A 344 HIS : no HD1:sc= -2.32 K(o=-2.3,f=-0.61) USER MOD Single : A 348 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 365 THR OG1 : rot 180:sc= 0 USER MOD Single : B 366 LYS NZ :NH3+ -166:sc= -1.27 (180deg=-1.55!) USER MOD Single : B 367 GLN : amide:sc= -0.0335 K(o=-0.034,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 311 5.547 -3.421 -4.519 1.00 0.00 N ATOM 82 CA VAL A 311 5.625 -1.938 -4.489 1.00 0.00 C ATOM 83 C VAL A 311 4.287 -1.373 -4.970 1.00 0.00 C ATOM 84 O VAL A 311 3.462 -2.092 -5.499 1.00 0.00 O ATOM 85 CB VAL A 311 6.753 -1.473 -5.409 1.00 0.00 C ATOM 86 CG1 VAL A 311 8.102 -1.826 -4.779 1.00 0.00 C ATOM 87 CG2 VAL A 311 6.630 -2.185 -6.758 1.00 0.00 C ATOM 0 HA VAL A 311 5.829 -1.587 -3.477 1.00 0.00 H new ATOM 0 HB VAL A 311 6.685 -0.395 -5.552 1.00 0.00 H new ATOM 0 HG11 VAL A 311 8.907 -1.495 -5.434 1.00 0.00 H new ATOM 0 HG12 VAL A 311 8.193 -1.330 -3.813 1.00 0.00 H new ATOM 0 HG13 VAL A 311 8.168 -2.905 -4.640 1.00 0.00 H new ATOM 0 HG21 VAL A 311 7.433 -1.856 -7.418 1.00 0.00 H new ATOM 0 HG22 VAL A 311 6.701 -3.262 -6.609 1.00 0.00 H new ATOM 0 HG23 VAL A 311 5.668 -1.944 -7.210 1.00 0.00 H new ATOM 97 N CYS A 312 4.049 -0.104 -4.789 1.00 0.00 N ATOM 98 CA CYS A 312 2.753 0.466 -5.233 1.00 0.00 C ATOM 99 C CYS A 312 2.501 0.026 -6.670 1.00 0.00 C ATOM 100 O CYS A 312 3.199 0.416 -7.587 1.00 0.00 O ATOM 101 CB CYS A 312 2.826 1.992 -5.154 1.00 0.00 C ATOM 102 SG CYS A 312 1.446 2.741 -6.058 1.00 0.00 S ATOM 0 H CYS A 312 4.693 0.557 -4.355 1.00 0.00 H new ATOM 0 HA CYS A 312 1.940 0.117 -4.596 1.00 0.00 H new ATOM 0 HB2 CYS A 312 2.801 2.310 -4.112 1.00 0.00 H new ATOM 0 HB3 CYS A 312 3.772 2.339 -5.570 1.00 0.00 H new ATOM 0 HG CYS A 312 1.847 3.835 -6.634 1.00 0.00 H new ATOM 107 N LEU A 313 1.515 -0.799 -6.866 1.00 0.00 N ATOM 108 CA LEU A 313 1.214 -1.294 -8.234 1.00 0.00 C ATOM 109 C LEU A 313 1.028 -0.109 -9.183 1.00 0.00 C ATOM 110 O LEU A 313 1.458 -0.141 -10.319 1.00 0.00 O ATOM 111 CB LEU A 313 -0.068 -2.126 -8.185 1.00 0.00 C ATOM 112 CG LEU A 313 0.242 -3.570 -8.583 1.00 0.00 C ATOM 113 CD1 LEU A 313 1.277 -4.154 -7.621 1.00 0.00 C ATOM 114 CD2 LEU A 313 -1.041 -4.401 -8.516 1.00 0.00 C ATOM 0 H LEU A 313 0.901 -1.154 -6.133 1.00 0.00 H new ATOM 0 HA LEU A 313 2.039 -1.908 -8.596 1.00 0.00 H new ATOM 0 HB2 LEU A 313 -0.494 -2.098 -7.182 1.00 0.00 H new ATOM 0 HB3 LEU A 313 -0.813 -1.704 -8.859 1.00 0.00 H new ATOM 0 HG LEU A 313 0.638 -3.591 -9.598 1.00 0.00 H new ATOM 0 HD11 LEU A 313 1.498 -5.183 -7.905 1.00 0.00 H new ATOM 0 HD12 LEU A 313 2.191 -3.561 -7.666 1.00 0.00 H new ATOM 0 HD13 LEU A 313 0.882 -4.135 -6.605 1.00 0.00 H new ATOM 0 HD21 LEU A 313 -0.823 -5.431 -8.799 1.00 0.00 H new ATOM 0 HD22 LEU A 313 -1.436 -4.380 -7.500 1.00 0.00 H new ATOM 0 HD23 LEU A 313 -1.780 -3.985 -9.201 1.00 0.00 H new ATOM 126 N LEU A 314 0.393 0.931 -8.730 1.00 0.00 N ATOM 127 CA LEU A 314 0.179 2.111 -9.609 1.00 0.00 C ATOM 128 C LEU A 314 1.525 2.780 -9.929 1.00 0.00 C ATOM 129 O LEU A 314 1.798 3.116 -11.065 1.00 0.00 O ATOM 130 CB LEU A 314 -0.767 3.087 -8.904 1.00 0.00 C ATOM 131 CG LEU A 314 -2.049 2.347 -8.508 1.00 0.00 C ATOM 132 CD1 LEU A 314 -3.062 3.325 -7.913 1.00 0.00 C ATOM 133 CD2 LEU A 314 -2.656 1.692 -9.744 1.00 0.00 C ATOM 0 H LEU A 314 0.012 1.016 -7.788 1.00 0.00 H new ATOM 0 HA LEU A 314 -0.270 1.799 -10.552 1.00 0.00 H new ATOM 0 HB2 LEU A 314 -0.286 3.504 -8.020 1.00 0.00 H new ATOM 0 HB3 LEU A 314 -1.004 3.923 -9.562 1.00 0.00 H new ATOM 0 HG LEU A 314 -1.804 1.589 -7.764 1.00 0.00 H new ATOM 0 HD11 LEU A 314 -3.968 2.786 -7.636 1.00 0.00 H new ATOM 0 HD12 LEU A 314 -2.635 3.797 -7.028 1.00 0.00 H new ATOM 0 HD13 LEU A 314 -3.306 4.090 -8.650 1.00 0.00 H new ATOM 0 HD21 LEU A 314 -3.568 1.165 -9.465 1.00 0.00 H new ATOM 0 HD22 LEU A 314 -2.891 2.458 -10.483 1.00 0.00 H new ATOM 0 HD23 LEU A 314 -1.943 0.985 -10.168 1.00 0.00 H new ATOM 145 N CYS A 315 2.381 2.956 -8.955 1.00 0.00 N ATOM 146 CA CYS A 315 3.713 3.579 -9.244 1.00 0.00 C ATOM 147 C CYS A 315 4.718 2.479 -9.551 1.00 0.00 C ATOM 148 O CYS A 315 5.174 2.322 -10.666 1.00 0.00 O ATOM 149 CB CYS A 315 4.237 4.367 -8.039 1.00 0.00 C ATOM 150 SG CYS A 315 3.088 5.681 -7.594 1.00 0.00 S ATOM 0 H CYS A 315 2.220 2.699 -7.981 1.00 0.00 H new ATOM 0 HA CYS A 315 3.589 4.257 -10.088 1.00 0.00 H new ATOM 0 HB2 CYS A 315 4.377 3.696 -7.191 1.00 0.00 H new ATOM 0 HB3 CYS A 315 5.213 4.793 -8.272 1.00 0.00 H new ATOM 0 HG CYS A 315 1.880 5.331 -7.923 1.00 0.00 H new ATOM 155 N GLY A 316 5.083 1.729 -8.548 1.00 0.00 N ATOM 156 CA GLY A 316 6.078 0.647 -8.738 1.00 0.00 C ATOM 157 C GLY A 316 7.359 1.038 -8.005 1.00 0.00 C ATOM 158 O GLY A 316 8.317 0.294 -7.961 1.00 0.00 O ATOM 0 H GLY A 316 4.728 1.824 -7.596 1.00 0.00 H new ATOM 0 HA2 GLY A 316 5.692 -0.296 -8.351 1.00 0.00 H new ATOM 0 HA3 GLY A 316 6.278 0.498 -9.799 1.00 0.00 H new ATOM 162 N SER A 317 7.369 2.202 -7.410 1.00 0.00 N ATOM 163 CA SER A 317 8.573 2.643 -6.658 1.00 0.00 C ATOM 164 C SER A 317 8.476 2.101 -5.233 1.00 0.00 C ATOM 165 O SER A 317 9.464 1.797 -4.604 1.00 0.00 O ATOM 166 CB SER A 317 8.628 4.171 -6.625 1.00 0.00 C ATOM 167 OG SER A 317 8.625 4.669 -7.956 1.00 0.00 O ATOM 0 H SER A 317 6.593 2.864 -7.414 1.00 0.00 H new ATOM 0 HA SER A 317 9.475 2.268 -7.141 1.00 0.00 H new ATOM 0 HB2 SER A 317 7.774 4.565 -6.075 1.00 0.00 H new ATOM 0 HB3 SER A 317 9.525 4.503 -6.102 1.00 0.00 H new ATOM 0 HG SER A 317 8.658 5.648 -7.939 1.00 0.00 H new ATOM 173 N GLY A 318 7.272 1.972 -4.739 1.00 0.00 N ATOM 174 CA GLY A 318 7.052 1.440 -3.363 1.00 0.00 C ATOM 175 C GLY A 318 8.172 1.874 -2.416 1.00 0.00 C ATOM 176 O GLY A 318 8.461 1.205 -1.442 1.00 0.00 O ATOM 0 H GLY A 318 6.418 2.217 -5.240 1.00 0.00 H new ATOM 0 HA2 GLY A 318 6.094 1.793 -2.983 1.00 0.00 H new ATOM 0 HA3 GLY A 318 7.001 0.352 -3.395 1.00 0.00 H new ATOM 180 N ASN A 319 8.806 2.981 -2.677 1.00 0.00 N ATOM 181 CA ASN A 319 9.892 3.431 -1.775 1.00 0.00 C ATOM 182 C ASN A 319 9.305 4.270 -0.644 1.00 0.00 C ATOM 183 O ASN A 319 9.896 4.398 0.411 1.00 0.00 O ATOM 184 CB ASN A 319 10.887 4.269 -2.573 1.00 0.00 C ATOM 185 CG ASN A 319 10.356 5.699 -2.709 1.00 0.00 C ATOM 186 OD1 ASN A 319 10.598 6.532 -1.859 1.00 0.00 O ATOM 187 ND2 ASN A 319 9.637 6.016 -3.750 1.00 0.00 N ATOM 0 H ASN A 319 8.618 3.590 -3.474 1.00 0.00 H new ATOM 0 HA ASN A 319 10.399 2.565 -1.350 1.00 0.00 H new ATOM 0 HB2 ASN A 319 11.856 4.275 -2.074 1.00 0.00 H new ATOM 0 HB3 ASN A 319 11.039 3.831 -3.559 1.00 0.00 H new ATOM 0 HD21 ASN A 319 9.277 6.965 -3.851 1.00 0.00 H new ATOM 0 HD22 ASN A 319 9.435 5.315 -4.463 1.00 0.00 H new ATOM 194 N ASP A 320 8.145 4.832 -0.845 1.00 0.00 N ATOM 195 CA ASP A 320 7.522 5.657 0.228 1.00 0.00 C ATOM 196 C ASP A 320 7.076 4.743 1.368 1.00 0.00 C ATOM 197 O ASP A 320 5.922 4.377 1.475 1.00 0.00 O ATOM 198 CB ASP A 320 6.310 6.400 -0.336 1.00 0.00 C ATOM 199 CG ASP A 320 6.775 7.422 -1.375 1.00 0.00 C ATOM 200 OD1 ASP A 320 7.966 7.680 -1.432 1.00 0.00 O ATOM 201 OD2 ASP A 320 5.931 7.930 -2.096 1.00 0.00 O ATOM 0 H ASP A 320 7.602 4.756 -1.705 1.00 0.00 H new ATOM 0 HA ASP A 320 8.246 6.381 0.601 1.00 0.00 H new ATOM 0 HB2 ASP A 320 5.616 5.693 -0.791 1.00 0.00 H new ATOM 0 HB3 ASP A 320 5.772 6.902 0.468 1.00 0.00 H new ATOM 206 N GLU A 321 7.992 4.365 2.215 1.00 0.00 N ATOM 207 CA GLU A 321 7.648 3.466 3.351 1.00 0.00 C ATOM 208 C GLU A 321 6.487 4.044 4.162 1.00 0.00 C ATOM 209 O GLU A 321 5.615 3.331 4.617 1.00 0.00 O ATOM 210 CB GLU A 321 8.877 3.323 4.253 1.00 0.00 C ATOM 211 CG GLU A 321 9.131 4.636 4.995 1.00 0.00 C ATOM 212 CD GLU A 321 10.465 4.550 5.739 1.00 0.00 C ATOM 213 OE1 GLU A 321 11.058 3.485 5.729 1.00 0.00 O ATOM 214 OE2 GLU A 321 10.869 5.553 6.305 1.00 0.00 O ATOM 0 H GLU A 321 8.972 4.643 2.168 1.00 0.00 H new ATOM 0 HA GLU A 321 7.347 2.494 2.961 1.00 0.00 H new ATOM 0 HB2 GLU A 321 8.723 2.515 4.968 1.00 0.00 H new ATOM 0 HB3 GLU A 321 9.749 3.058 3.655 1.00 0.00 H new ATOM 0 HG2 GLU A 321 9.148 5.467 4.290 1.00 0.00 H new ATOM 0 HG3 GLU A 321 8.322 4.831 5.699 1.00 0.00 H new ATOM 221 N ASP A 322 6.484 5.326 4.369 1.00 0.00 N ATOM 222 CA ASP A 322 5.402 5.951 5.178 1.00 0.00 C ATOM 223 C ASP A 322 4.057 5.927 4.441 1.00 0.00 C ATOM 224 O ASP A 322 3.016 5.907 5.067 1.00 0.00 O ATOM 225 CB ASP A 322 5.777 7.403 5.482 1.00 0.00 C ATOM 226 CG ASP A 322 7.006 7.433 6.394 1.00 0.00 C ATOM 227 OD1 ASP A 322 7.309 6.409 6.981 1.00 0.00 O ATOM 228 OD2 ASP A 322 7.620 8.483 6.491 1.00 0.00 O ATOM 0 H ASP A 322 7.187 5.974 4.012 1.00 0.00 H new ATOM 0 HA ASP A 322 5.296 5.378 6.099 1.00 0.00 H new ATOM 0 HB2 ASP A 322 5.986 7.937 4.555 1.00 0.00 H new ATOM 0 HB3 ASP A 322 4.942 7.912 5.963 1.00 0.00 H new ATOM 233 N ARG A 323 4.055 5.984 3.133 1.00 0.00 N ATOM 234 CA ARG A 323 2.749 6.028 2.405 1.00 0.00 C ATOM 235 C ARG A 323 2.385 4.704 1.720 1.00 0.00 C ATOM 236 O ARG A 323 1.256 4.533 1.307 1.00 0.00 O ATOM 237 CB ARG A 323 2.806 7.133 1.354 1.00 0.00 C ATOM 238 CG ARG A 323 3.216 8.451 2.016 1.00 0.00 C ATOM 239 CD ARG A 323 2.139 8.883 3.012 1.00 0.00 C ATOM 240 NE ARG A 323 2.265 10.344 3.277 1.00 0.00 N ATOM 241 CZ ARG A 323 3.156 10.778 4.125 1.00 0.00 C ATOM 242 NH1 ARG A 323 3.937 9.934 4.742 1.00 0.00 N ATOM 243 NH2 ARG A 323 3.265 12.058 4.358 1.00 0.00 N ATOM 0 H ARG A 323 4.888 6.002 2.544 1.00 0.00 H new ATOM 0 HA ARG A 323 1.976 6.221 3.149 1.00 0.00 H new ATOM 0 HB2 ARG A 323 3.519 6.869 0.573 1.00 0.00 H new ATOM 0 HB3 ARG A 323 1.834 7.243 0.874 1.00 0.00 H new ATOM 0 HG2 ARG A 323 4.171 8.331 2.527 1.00 0.00 H new ATOM 0 HG3 ARG A 323 3.355 9.222 1.258 1.00 0.00 H new ATOM 0 HD2 ARG A 323 1.149 8.659 2.614 1.00 0.00 H new ATOM 0 HD3 ARG A 323 2.243 8.324 3.942 1.00 0.00 H new ATOM 0 HE ARG A 323 1.655 11.004 2.795 1.00 0.00 H new ATOM 0 HH11 ARG A 323 3.851 8.934 4.561 1.00 0.00 H new ATOM 0 HH12 ARG A 323 4.633 10.275 5.405 1.00 0.00 H new ATOM 0 HH21 ARG A 323 2.654 12.718 3.877 1.00 0.00 H new ATOM 0 HH22 ARG A 323 3.961 12.398 5.021 1.00 0.00 H new ATOM 257 N LEU A 324 3.280 3.763 1.562 1.00 0.00 N ATOM 258 CA LEU A 324 2.848 2.517 0.872 1.00 0.00 C ATOM 259 C LEU A 324 2.071 1.627 1.844 1.00 0.00 C ATOM 260 O LEU A 324 2.610 1.151 2.823 1.00 0.00 O ATOM 261 CB LEU A 324 4.058 1.744 0.354 1.00 0.00 C ATOM 262 CG LEU A 324 3.601 0.790 -0.751 1.00 0.00 C ATOM 263 CD1 LEU A 324 4.808 0.101 -1.376 1.00 0.00 C ATOM 264 CD2 LEU A 324 2.667 -0.262 -0.166 1.00 0.00 C ATOM 0 H LEU A 324 4.252 3.800 1.868 1.00 0.00 H new ATOM 0 HA LEU A 324 2.212 2.795 0.032 1.00 0.00 H new ATOM 0 HB2 LEU A 324 4.809 2.434 -0.030 1.00 0.00 H new ATOM 0 HB3 LEU A 324 4.524 1.185 1.166 1.00 0.00 H new ATOM 0 HG LEU A 324 3.076 1.361 -1.517 1.00 0.00 H new ATOM 0 HD11 LEU A 324 4.474 -0.576 -2.162 1.00 0.00 H new ATOM 0 HD12 LEU A 324 5.474 0.851 -1.802 1.00 0.00 H new ATOM 0 HD13 LEU A 324 5.340 -0.465 -0.611 1.00 0.00 H new ATOM 0 HD21 LEU A 324 2.343 -0.940 -0.955 1.00 0.00 H new ATOM 0 HD22 LEU A 324 3.192 -0.827 0.605 1.00 0.00 H new ATOM 0 HD23 LEU A 324 1.797 0.227 0.272 1.00 0.00 H new ATOM 276 N LEU A 325 0.817 1.371 1.561 1.00 0.00 N ATOM 277 CA LEU A 325 0.020 0.478 2.449 1.00 0.00 C ATOM 278 C LEU A 325 -0.264 -0.819 1.688 1.00 0.00 C ATOM 279 O LEU A 325 -0.690 -0.797 0.551 1.00 0.00 O ATOM 280 CB LEU A 325 -1.310 1.133 2.846 1.00 0.00 C ATOM 281 CG LEU A 325 -1.456 2.500 2.183 1.00 0.00 C ATOM 282 CD1 LEU A 325 -1.857 2.303 0.728 1.00 0.00 C ATOM 283 CD2 LEU A 325 -2.547 3.291 2.898 1.00 0.00 C ATOM 0 H LEU A 325 0.315 1.742 0.755 1.00 0.00 H new ATOM 0 HA LEU A 325 0.585 0.283 3.360 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -2.140 0.490 2.552 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -1.359 1.241 3.929 1.00 0.00 H new ATOM 0 HG LEU A 325 -0.512 3.042 2.240 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -1.964 3.274 0.245 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -1.089 1.725 0.214 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -2.806 1.768 0.681 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -2.655 4.268 2.428 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.491 2.750 2.832 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -2.275 3.420 3.946 1.00 0.00 H new ATOM 295 N LEU A 326 -0.027 -1.948 2.293 1.00 0.00 N ATOM 296 CA LEU A 326 -0.281 -3.233 1.584 1.00 0.00 C ATOM 297 C LEU A 326 -1.669 -3.758 1.947 1.00 0.00 C ATOM 298 O LEU A 326 -2.001 -3.910 3.109 1.00 0.00 O ATOM 299 CB LEU A 326 0.796 -4.247 1.991 1.00 0.00 C ATOM 300 CG LEU A 326 0.374 -5.674 1.605 1.00 0.00 C ATOM 301 CD1 LEU A 326 1.563 -6.418 0.995 1.00 0.00 C ATOM 302 CD2 LEU A 326 -0.097 -6.417 2.856 1.00 0.00 C ATOM 0 H LEU A 326 0.330 -2.038 3.244 1.00 0.00 H new ATOM 0 HA LEU A 326 -0.241 -3.077 0.506 1.00 0.00 H new ATOM 0 HB2 LEU A 326 1.739 -3.998 1.505 1.00 0.00 H new ATOM 0 HB3 LEU A 326 0.967 -4.191 3.066 1.00 0.00 H new ATOM 0 HG LEU A 326 -0.435 -5.626 0.876 1.00 0.00 H new ATOM 0 HD11 LEU A 326 1.259 -7.429 0.723 1.00 0.00 H new ATOM 0 HD12 LEU A 326 1.905 -5.890 0.105 1.00 0.00 H new ATOM 0 HD13 LEU A 326 2.374 -6.466 1.722 1.00 0.00 H new ATOM 0 HD21 LEU A 326 -0.397 -7.430 2.586 1.00 0.00 H new ATOM 0 HD22 LEU A 326 0.716 -6.460 3.581 1.00 0.00 H new ATOM 0 HD23 LEU A 326 -0.946 -5.891 3.293 1.00 0.00 H new ATOM 314 N CYS A 327 -2.484 -4.041 0.955 1.00 0.00 N ATOM 315 CA CYS A 327 -3.853 -4.569 1.249 1.00 0.00 C ATOM 316 C CYS A 327 -3.765 -6.083 1.400 1.00 0.00 C ATOM 317 O CYS A 327 -3.298 -6.786 0.521 1.00 0.00 O ATOM 318 CB CYS A 327 -4.827 -4.204 0.123 1.00 0.00 C ATOM 319 SG CYS A 327 -5.650 -5.699 -0.506 1.00 0.00 S ATOM 0 H CYS A 327 -2.262 -3.930 -0.034 1.00 0.00 H new ATOM 0 HA CYS A 327 -4.227 -4.123 2.171 1.00 0.00 H new ATOM 0 HB2 CYS A 327 -5.571 -3.498 0.491 1.00 0.00 H new ATOM 0 HB3 CYS A 327 -4.290 -3.708 -0.686 1.00 0.00 H new ATOM 0 HG CYS A 327 -4.764 -6.628 -0.713 1.00 0.00 H new ATOM 324 N ASP A 328 -4.191 -6.576 2.526 1.00 0.00 N ATOM 325 CA ASP A 328 -4.124 -8.041 2.792 1.00 0.00 C ATOM 326 C ASP A 328 -5.226 -8.789 2.039 1.00 0.00 C ATOM 327 O ASP A 328 -5.045 -9.914 1.617 1.00 0.00 O ATOM 328 CB ASP A 328 -4.287 -8.279 4.292 1.00 0.00 C ATOM 329 CG ASP A 328 -3.092 -7.685 5.039 1.00 0.00 C ATOM 330 OD1 ASP A 328 -2.088 -7.421 4.398 1.00 0.00 O ATOM 331 OD2 ASP A 328 -3.199 -7.505 6.240 1.00 0.00 O ATOM 0 H ASP A 328 -4.588 -6.021 3.284 1.00 0.00 H new ATOM 0 HA ASP A 328 -3.160 -8.415 2.448 1.00 0.00 H new ATOM 0 HB2 ASP A 328 -5.212 -7.823 4.644 1.00 0.00 H new ATOM 0 HB3 ASP A 328 -4.361 -9.347 4.495 1.00 0.00 H new ATOM 336 N GLY A 329 -6.373 -8.192 1.890 1.00 0.00 N ATOM 337 CA GLY A 329 -7.485 -8.894 1.192 1.00 0.00 C ATOM 338 C GLY A 329 -7.071 -9.274 -0.228 1.00 0.00 C ATOM 339 O GLY A 329 -7.080 -10.431 -0.597 1.00 0.00 O ATOM 0 H GLY A 329 -6.589 -7.251 2.220 1.00 0.00 H new ATOM 0 HA2 GLY A 329 -7.763 -9.789 1.748 1.00 0.00 H new ATOM 0 HA3 GLY A 329 -8.365 -8.252 1.161 1.00 0.00 H new ATOM 343 N CYS A 330 -6.723 -8.312 -1.035 1.00 0.00 N ATOM 344 CA CYS A 330 -6.328 -8.631 -2.434 1.00 0.00 C ATOM 345 C CYS A 330 -5.195 -7.708 -2.908 1.00 0.00 C ATOM 346 O CYS A 330 -4.086 -8.152 -3.134 1.00 0.00 O ATOM 347 CB CYS A 330 -7.546 -8.496 -3.349 1.00 0.00 C ATOM 348 SG CYS A 330 -8.105 -6.778 -3.405 1.00 0.00 S ATOM 0 H CYS A 330 -6.695 -7.323 -0.788 1.00 0.00 H new ATOM 0 HA CYS A 330 -5.960 -9.656 -2.472 1.00 0.00 H new ATOM 0 HB2 CYS A 330 -7.294 -8.836 -4.353 1.00 0.00 H new ATOM 0 HB3 CYS A 330 -8.352 -9.136 -2.989 1.00 0.00 H new ATOM 0 HG CYS A 330 -9.138 -6.683 -4.188 1.00 0.00 H new ATOM 353 N ASP A 331 -5.460 -6.437 -3.077 1.00 0.00 N ATOM 354 CA ASP A 331 -4.398 -5.506 -3.550 1.00 0.00 C ATOM 355 C ASP A 331 -3.090 -5.836 -2.842 1.00 0.00 C ATOM 356 O ASP A 331 -3.077 -6.278 -1.710 1.00 0.00 O ATOM 357 CB ASP A 331 -4.805 -4.063 -3.239 1.00 0.00 C ATOM 358 CG ASP A 331 -5.333 -3.377 -4.503 1.00 0.00 C ATOM 359 OD1 ASP A 331 -4.836 -3.674 -5.576 1.00 0.00 O ATOM 360 OD2 ASP A 331 -6.232 -2.561 -4.375 1.00 0.00 O ATOM 0 H ASP A 331 -6.369 -6.006 -2.907 1.00 0.00 H new ATOM 0 HA ASP A 331 -4.267 -5.616 -4.626 1.00 0.00 H new ATOM 0 HB2 ASP A 331 -5.571 -4.053 -2.464 1.00 0.00 H new ATOM 0 HB3 ASP A 331 -3.949 -3.512 -2.848 1.00 0.00 H new ATOM 365 N ASP A 332 -1.994 -5.646 -3.509 1.00 0.00 N ATOM 366 CA ASP A 332 -0.687 -5.973 -2.895 1.00 0.00 C ATOM 367 C ASP A 332 -0.060 -4.732 -2.269 1.00 0.00 C ATOM 368 O ASP A 332 0.092 -4.651 -1.068 1.00 0.00 O ATOM 369 CB ASP A 332 0.239 -6.510 -3.983 1.00 0.00 C ATOM 370 CG ASP A 332 -0.220 -7.907 -4.404 1.00 0.00 C ATOM 371 OD1 ASP A 332 -1.088 -8.450 -3.738 1.00 0.00 O ATOM 372 OD2 ASP A 332 0.302 -8.409 -5.385 1.00 0.00 O ATOM 0 H ASP A 332 -1.947 -5.276 -4.458 1.00 0.00 H new ATOM 0 HA ASP A 332 -0.834 -6.718 -2.113 1.00 0.00 H new ATOM 0 HB2 ASP A 332 0.233 -5.840 -4.843 1.00 0.00 H new ATOM 0 HB3 ASP A 332 1.264 -6.548 -3.616 1.00 0.00 H new ATOM 377 N SER A 333 0.313 -3.769 -3.067 1.00 0.00 N ATOM 378 CA SER A 333 0.950 -2.551 -2.498 1.00 0.00 C ATOM 379 C SER A 333 0.355 -1.300 -3.131 1.00 0.00 C ATOM 380 O SER A 333 0.126 -1.242 -4.323 1.00 0.00 O ATOM 381 CB SER A 333 2.449 -2.603 -2.785 1.00 0.00 C ATOM 382 OG SER A 333 3.117 -3.219 -1.693 1.00 0.00 O ATOM 0 H SER A 333 0.205 -3.774 -4.081 1.00 0.00 H new ATOM 0 HA SER A 333 0.773 -2.517 -1.423 1.00 0.00 H new ATOM 0 HB2 SER A 333 2.636 -3.162 -3.702 1.00 0.00 H new ATOM 0 HB3 SER A 333 2.836 -1.596 -2.941 1.00 0.00 H new ATOM 0 HG SER A 333 4.079 -3.255 -1.876 1.00 0.00 H new ATOM 388 N TYR A 334 0.098 -0.294 -2.340 1.00 0.00 N ATOM 389 CA TYR A 334 -0.482 0.950 -2.899 1.00 0.00 C ATOM 390 C TYR A 334 -0.101 2.141 -2.027 1.00 0.00 C ATOM 391 O TYR A 334 0.278 1.992 -0.884 1.00 0.00 O ATOM 392 CB TYR A 334 -2.008 0.822 -2.941 1.00 0.00 C ATOM 393 CG TYR A 334 -2.407 -0.116 -4.053 1.00 0.00 C ATOM 394 CD1 TYR A 334 -2.374 -1.503 -3.853 1.00 0.00 C ATOM 395 CD2 TYR A 334 -2.802 0.404 -5.288 1.00 0.00 C ATOM 396 CE1 TYR A 334 -2.736 -2.368 -4.893 1.00 0.00 C ATOM 397 CE2 TYR A 334 -3.162 -0.460 -6.329 1.00 0.00 C ATOM 398 CZ TYR A 334 -3.128 -1.847 -6.132 1.00 0.00 C ATOM 399 OH TYR A 334 -3.482 -2.697 -7.160 1.00 0.00 O ATOM 0 H TYR A 334 0.266 -0.284 -1.334 1.00 0.00 H new ATOM 0 HA TYR A 334 -0.094 1.105 -3.906 1.00 0.00 H new ATOM 0 HB2 TYR A 334 -2.378 0.448 -1.986 1.00 0.00 H new ATOM 0 HB3 TYR A 334 -2.461 1.801 -3.097 1.00 0.00 H new ATOM 0 HD1 TYR A 334 -2.070 -1.904 -2.898 1.00 0.00 H new ATOM 0 HD2 TYR A 334 -2.830 1.473 -5.440 1.00 0.00 H new ATOM 0 HE1 TYR A 334 -2.713 -3.437 -4.739 1.00 0.00 H new ATOM 0 HE2 TYR A 334 -3.466 -0.058 -7.284 1.00 0.00 H new ATOM 0 HH TYR A 334 -4.403 -3.005 -7.027 1.00 0.00 H new ATOM 409 N HIS A 335 -0.215 3.326 -2.553 1.00 0.00 N ATOM 410 CA HIS A 335 0.112 4.532 -1.755 1.00 0.00 C ATOM 411 C HIS A 335 -1.190 5.178 -1.296 1.00 0.00 C ATOM 412 O HIS A 335 -2.189 5.136 -1.984 1.00 0.00 O ATOM 413 CB HIS A 335 0.858 5.541 -2.617 1.00 0.00 C ATOM 414 CG HIS A 335 2.300 5.154 -2.757 1.00 0.00 C ATOM 415 ND1 HIS A 335 2.900 4.977 -3.997 1.00 0.00 N ATOM 416 CD2 HIS A 335 3.271 4.892 -1.822 1.00 0.00 C ATOM 417 CE1 HIS A 335 4.179 4.613 -3.770 1.00 0.00 C ATOM 418 NE2 HIS A 335 4.450 4.551 -2.468 1.00 0.00 N ATOM 0 H HIS A 335 -0.523 3.510 -3.508 1.00 0.00 H new ATOM 0 HA HIS A 335 0.731 4.243 -0.905 1.00 0.00 H new ATOM 0 HB2 HIS A 335 0.394 5.599 -3.602 1.00 0.00 H new ATOM 0 HB3 HIS A 335 0.784 6.533 -2.171 1.00 0.00 H new ATOM 0 HD1 HIS A 335 2.457 5.099 -4.908 1.00 0.00 H new ATOM 0 HD2 HIS A 335 3.138 4.943 -0.752 1.00 0.00 H new ATOM 0 HE1 HIS A 335 4.895 4.398 -4.549 1.00 0.00 H new ATOM 426 N THR A 336 -1.192 5.782 -0.147 1.00 0.00 N ATOM 427 CA THR A 336 -2.438 6.434 0.329 1.00 0.00 C ATOM 428 C THR A 336 -2.918 7.436 -0.728 1.00 0.00 C ATOM 429 O THR A 336 -4.100 7.641 -0.910 1.00 0.00 O ATOM 430 CB THR A 336 -2.164 7.160 1.654 1.00 0.00 C ATOM 431 OG1 THR A 336 -3.396 7.553 2.234 1.00 0.00 O ATOM 432 CG2 THR A 336 -1.299 8.401 1.411 1.00 0.00 C ATOM 0 H THR A 336 -0.391 5.853 0.481 1.00 0.00 H new ATOM 0 HA THR A 336 -3.210 5.681 0.490 1.00 0.00 H new ATOM 0 HB THR A 336 -1.634 6.485 2.326 1.00 0.00 H new ATOM 0 HG1 THR A 336 -3.225 8.030 3.073 1.00 0.00 H new ATOM 0 HG21 THR A 336 -1.113 8.906 2.359 1.00 0.00 H new ATOM 0 HG22 THR A 336 -0.350 8.102 0.967 1.00 0.00 H new ATOM 0 HG23 THR A 336 -1.818 9.080 0.734 1.00 0.00 H new ATOM 440 N PHE A 337 -2.004 8.075 -1.416 1.00 0.00 N ATOM 441 CA PHE A 337 -2.408 9.077 -2.445 1.00 0.00 C ATOM 442 C PHE A 337 -2.725 8.410 -3.789 1.00 0.00 C ATOM 443 O PHE A 337 -3.462 8.949 -4.590 1.00 0.00 O ATOM 444 CB PHE A 337 -1.287 10.103 -2.632 1.00 0.00 C ATOM 445 CG PHE A 337 0.055 9.411 -2.737 1.00 0.00 C ATOM 446 CD1 PHE A 337 0.519 8.954 -3.979 1.00 0.00 C ATOM 447 CD2 PHE A 337 0.844 9.243 -1.592 1.00 0.00 C ATOM 448 CE1 PHE A 337 1.771 8.328 -4.071 1.00 0.00 C ATOM 449 CE2 PHE A 337 2.093 8.616 -1.687 1.00 0.00 C ATOM 450 CZ PHE A 337 2.556 8.160 -2.925 1.00 0.00 C ATOM 0 H PHE A 337 -0.998 7.945 -1.308 1.00 0.00 H new ATOM 0 HA PHE A 337 -3.313 9.573 -2.094 1.00 0.00 H new ATOM 0 HB2 PHE A 337 -1.471 10.691 -3.531 1.00 0.00 H new ATOM 0 HB3 PHE A 337 -1.279 10.798 -1.793 1.00 0.00 H new ATOM 0 HD1 PHE A 337 -0.087 9.084 -4.864 1.00 0.00 H new ATOM 0 HD2 PHE A 337 0.489 9.597 -0.635 1.00 0.00 H new ATOM 0 HE1 PHE A 337 2.129 7.976 -5.027 1.00 0.00 H new ATOM 0 HE2 PHE A 337 2.699 8.485 -0.803 1.00 0.00 H new ATOM 0 HZ PHE A 337 3.520 7.678 -2.997 1.00 0.00 H new ATOM 460 N CYS A 338 -2.186 7.256 -4.056 1.00 0.00 N ATOM 461 CA CYS A 338 -2.472 6.592 -5.357 1.00 0.00 C ATOM 462 C CYS A 338 -3.804 5.852 -5.270 1.00 0.00 C ATOM 463 O CYS A 338 -4.246 5.227 -6.213 1.00 0.00 O ATOM 464 CB CYS A 338 -1.367 5.594 -5.660 1.00 0.00 C ATOM 465 SG CYS A 338 0.185 6.478 -5.913 1.00 0.00 S ATOM 0 H CYS A 338 -1.562 6.744 -3.433 1.00 0.00 H new ATOM 0 HA CYS A 338 -2.522 7.342 -6.146 1.00 0.00 H new ATOM 0 HB2 CYS A 338 -1.265 4.886 -4.837 1.00 0.00 H new ATOM 0 HB3 CYS A 338 -1.618 5.015 -6.549 1.00 0.00 H new ATOM 0 HG CYS A 338 0.404 7.268 -4.904 1.00 0.00 H new ATOM 470 N LEU A 339 -4.430 5.896 -4.132 1.00 0.00 N ATOM 471 CA LEU A 339 -5.714 5.173 -3.956 1.00 0.00 C ATOM 472 C LEU A 339 -6.904 6.132 -4.054 1.00 0.00 C ATOM 473 O LEU A 339 -7.354 6.494 -5.124 1.00 0.00 O ATOM 474 CB LEU A 339 -5.689 4.531 -2.574 1.00 0.00 C ATOM 475 CG LEU A 339 -5.020 3.168 -2.678 1.00 0.00 C ATOM 476 CD1 LEU A 339 -4.325 2.854 -1.362 1.00 0.00 C ATOM 477 CD2 LEU A 339 -6.071 2.102 -2.963 1.00 0.00 C ATOM 0 H LEU A 339 -4.105 6.406 -3.310 1.00 0.00 H new ATOM 0 HA LEU A 339 -5.827 4.424 -4.740 1.00 0.00 H new ATOM 0 HB2 LEU A 339 -5.146 5.165 -1.873 1.00 0.00 H new ATOM 0 HB3 LEU A 339 -6.703 4.425 -2.189 1.00 0.00 H new ATOM 0 HG LEU A 339 -4.291 3.179 -3.488 1.00 0.00 H new ATOM 0 HD11 LEU A 339 -3.843 1.879 -1.429 1.00 0.00 H new ATOM 0 HD12 LEU A 339 -3.574 3.617 -1.156 1.00 0.00 H new ATOM 0 HD13 LEU A 339 -5.059 2.842 -0.557 1.00 0.00 H new ATOM 0 HD21 LEU A 339 -5.589 1.127 -3.037 1.00 0.00 H new ATOM 0 HD22 LEU A 339 -6.801 2.086 -2.154 1.00 0.00 H new ATOM 0 HD23 LEU A 339 -6.575 2.330 -3.902 1.00 0.00 H new ATOM 489 N ILE A 340 -7.398 6.537 -2.927 1.00 0.00 N ATOM 490 CA ILE A 340 -8.552 7.471 -2.859 1.00 0.00 C ATOM 491 C ILE A 340 -8.043 8.669 -2.068 1.00 0.00 C ATOM 492 O ILE A 340 -6.982 8.565 -1.487 1.00 0.00 O ATOM 493 CB ILE A 340 -9.687 6.743 -2.096 1.00 0.00 C ATOM 494 CG1 ILE A 340 -11.025 6.769 -2.864 1.00 0.00 C ATOM 495 CG2 ILE A 340 -9.884 7.354 -0.702 1.00 0.00 C ATOM 496 CD1 ILE A 340 -11.516 5.333 -3.063 1.00 0.00 C ATOM 0 H ILE A 340 -7.039 6.251 -2.016 1.00 0.00 H new ATOM 0 HA ILE A 340 -8.932 7.785 -3.831 1.00 0.00 H new ATOM 0 HB ILE A 340 -9.378 5.702 -2.000 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -11.765 7.346 -2.310 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -10.895 7.259 -3.829 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -10.686 6.828 -0.184 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -8.961 7.262 -0.130 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -10.146 8.407 -0.800 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -12.462 5.344 -3.605 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -10.777 4.771 -3.634 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -11.660 4.860 -2.092 1.00 0.00 H new ATOM 508 N PRO A 341 -8.744 9.784 -2.017 1.00 0.00 N ATOM 509 CA PRO A 341 -8.285 10.953 -1.246 1.00 0.00 C ATOM 510 C PRO A 341 -7.318 10.501 -0.141 1.00 0.00 C ATOM 511 O PRO A 341 -7.697 9.751 0.738 1.00 0.00 O ATOM 512 CB PRO A 341 -9.600 11.494 -0.682 1.00 0.00 C ATOM 513 CG PRO A 341 -10.660 11.096 -1.682 1.00 0.00 C ATOM 514 CD PRO A 341 -10.021 10.095 -2.663 1.00 0.00 C ATOM 0 HA PRO A 341 -7.735 11.699 -1.820 1.00 0.00 H new ATOM 0 HB2 PRO A 341 -9.809 11.072 0.301 1.00 0.00 H new ATOM 0 HB3 PRO A 341 -9.560 12.577 -0.562 1.00 0.00 H new ATOM 0 HG2 PRO A 341 -11.514 10.645 -1.176 1.00 0.00 H new ATOM 0 HG3 PRO A 341 -11.031 11.971 -2.215 1.00 0.00 H new ATOM 0 HD2 PRO A 341 -10.637 9.205 -2.792 1.00 0.00 H new ATOM 0 HD3 PRO A 341 -9.879 10.531 -3.652 1.00 0.00 H new ATOM 522 N PRO A 342 -6.056 10.863 -0.227 1.00 0.00 N ATOM 523 CA PRO A 342 -5.032 10.384 0.729 1.00 0.00 C ATOM 524 C PRO A 342 -5.559 10.174 2.145 1.00 0.00 C ATOM 525 O PRO A 342 -6.200 11.031 2.723 1.00 0.00 O ATOM 526 CB PRO A 342 -3.979 11.485 0.702 1.00 0.00 C ATOM 527 CG PRO A 342 -4.072 12.102 -0.657 1.00 0.00 C ATOM 528 CD PRO A 342 -5.460 11.774 -1.222 1.00 0.00 C ATOM 0 HA PRO A 342 -4.658 9.401 0.442 1.00 0.00 H new ATOM 0 HB2 PRO A 342 -4.166 12.224 1.481 1.00 0.00 H new ATOM 0 HB3 PRO A 342 -2.983 11.079 0.880 1.00 0.00 H new ATOM 0 HG2 PRO A 342 -3.928 13.181 -0.598 1.00 0.00 H new ATOM 0 HG3 PRO A 342 -3.291 11.711 -1.309 1.00 0.00 H new ATOM 0 HD2 PRO A 342 -6.061 12.675 -1.346 1.00 0.00 H new ATOM 0 HD3 PRO A 342 -5.389 11.301 -2.201 1.00 0.00 H new ATOM 536 N LEU A 343 -5.264 9.034 2.714 1.00 0.00 N ATOM 537 CA LEU A 343 -5.713 8.753 4.104 1.00 0.00 C ATOM 538 C LEU A 343 -4.846 9.561 5.069 1.00 0.00 C ATOM 539 O LEU A 343 -3.790 10.040 4.708 1.00 0.00 O ATOM 540 CB LEU A 343 -5.556 7.260 4.400 1.00 0.00 C ATOM 541 CG LEU A 343 -6.629 6.460 3.656 1.00 0.00 C ATOM 542 CD1 LEU A 343 -6.609 6.809 2.166 1.00 0.00 C ATOM 543 CD2 LEU A 343 -6.345 4.966 3.823 1.00 0.00 C ATOM 0 H LEU A 343 -4.730 8.286 2.272 1.00 0.00 H new ATOM 0 HA LEU A 343 -6.760 9.031 4.222 1.00 0.00 H new ATOM 0 HB2 LEU A 343 -4.565 6.923 4.096 1.00 0.00 H new ATOM 0 HB3 LEU A 343 -5.638 7.083 5.472 1.00 0.00 H new ATOM 0 HG LEU A 343 -7.608 6.706 4.068 1.00 0.00 H new ATOM 0 HD11 LEU A 343 -7.376 6.234 1.647 1.00 0.00 H new ATOM 0 HD12 LEU A 343 -6.805 7.874 2.039 1.00 0.00 H new ATOM 0 HD13 LEU A 343 -5.631 6.568 1.749 1.00 0.00 H new ATOM 0 HD21 LEU A 343 -7.105 4.390 3.296 1.00 0.00 H new ATOM 0 HD22 LEU A 343 -5.363 4.734 3.411 1.00 0.00 H new ATOM 0 HD23 LEU A 343 -6.364 4.708 4.882 1.00 0.00 H new ATOM 555 N HIS A 344 -5.277 9.725 6.287 1.00 0.00 N ATOM 556 CA HIS A 344 -4.461 10.512 7.252 1.00 0.00 C ATOM 557 C HIS A 344 -3.114 9.819 7.449 1.00 0.00 C ATOM 558 O HIS A 344 -2.083 10.455 7.530 1.00 0.00 O ATOM 559 CB HIS A 344 -5.194 10.599 8.592 1.00 0.00 C ATOM 560 CG HIS A 344 -5.283 9.231 9.205 1.00 0.00 C ATOM 561 ND1 HIS A 344 -4.703 8.929 10.431 1.00 0.00 N ATOM 562 CD2 HIS A 344 -5.879 8.070 8.777 1.00 0.00 C ATOM 563 CE1 HIS A 344 -4.961 7.634 10.694 1.00 0.00 C ATOM 564 NE2 HIS A 344 -5.674 7.068 9.719 1.00 0.00 N ATOM 0 H HIS A 344 -6.152 9.352 6.655 1.00 0.00 H new ATOM 0 HA HIS A 344 -4.303 11.518 6.864 1.00 0.00 H new ATOM 0 HB2 HIS A 344 -4.666 11.276 9.264 1.00 0.00 H new ATOM 0 HB3 HIS A 344 -6.193 11.009 8.446 1.00 0.00 H new ATOM 0 HD2 HIS A 344 -6.423 7.953 7.851 1.00 0.00 H new ATOM 0 HE1 HIS A 344 -4.632 7.118 11.584 1.00 0.00 H new ATOM 0 HE2 HIS A 344 -6.000 6.103 9.674 1.00 0.00 H new ATOM 573 N ASP A 345 -3.115 8.518 7.515 1.00 0.00 N ATOM 574 CA ASP A 345 -1.833 7.783 7.691 1.00 0.00 C ATOM 575 C ASP A 345 -2.026 6.319 7.297 1.00 0.00 C ATOM 576 O ASP A 345 -3.118 5.891 6.988 1.00 0.00 O ATOM 577 CB ASP A 345 -1.382 7.863 9.150 1.00 0.00 C ATOM 578 CG ASP A 345 0.100 7.501 9.246 1.00 0.00 C ATOM 579 OD1 ASP A 345 0.714 7.317 8.209 1.00 0.00 O ATOM 580 OD2 ASP A 345 0.597 7.412 10.357 1.00 0.00 O ATOM 0 H ASP A 345 -3.948 7.932 7.455 1.00 0.00 H new ATOM 0 HA ASP A 345 -1.072 8.235 7.056 1.00 0.00 H new ATOM 0 HB2 ASP A 345 -1.548 8.868 9.538 1.00 0.00 H new ATOM 0 HB3 ASP A 345 -1.974 7.183 9.763 1.00 0.00 H new ATOM 585 N VAL A 346 -0.972 5.552 7.307 1.00 0.00 N ATOM 586 CA VAL A 346 -1.087 4.114 6.932 1.00 0.00 C ATOM 587 C VAL A 346 -1.764 3.334 8.076 1.00 0.00 C ATOM 588 O VAL A 346 -1.216 3.231 9.156 1.00 0.00 O ATOM 589 CB VAL A 346 0.313 3.547 6.701 1.00 0.00 C ATOM 590 CG1 VAL A 346 0.776 3.887 5.282 1.00 0.00 C ATOM 591 CG2 VAL A 346 1.286 4.159 7.712 1.00 0.00 C ATOM 0 H VAL A 346 -0.033 5.859 7.559 1.00 0.00 H new ATOM 0 HA VAL A 346 -1.684 4.020 6.025 1.00 0.00 H new ATOM 0 HB VAL A 346 0.289 2.465 6.827 1.00 0.00 H new ATOM 0 HG11 VAL A 346 1.775 3.482 5.118 1.00 0.00 H new ATOM 0 HG12 VAL A 346 0.085 3.452 4.560 1.00 0.00 H new ATOM 0 HG13 VAL A 346 0.798 4.969 5.156 1.00 0.00 H new ATOM 0 HG21 VAL A 346 2.285 3.754 7.547 1.00 0.00 H new ATOM 0 HG22 VAL A 346 1.308 5.242 7.587 1.00 0.00 H new ATOM 0 HG23 VAL A 346 0.959 3.918 8.723 1.00 0.00 H new ATOM 601 N PRO A 347 -2.939 2.781 7.854 1.00 0.00 N ATOM 602 CA PRO A 347 -3.669 1.999 8.900 1.00 0.00 C ATOM 603 C PRO A 347 -2.766 0.991 9.629 1.00 0.00 C ATOM 604 O PRO A 347 -1.733 0.592 9.130 1.00 0.00 O ATOM 605 CB PRO A 347 -4.756 1.274 8.113 1.00 0.00 C ATOM 606 CG PRO A 347 -5.027 2.149 6.936 1.00 0.00 C ATOM 607 CD PRO A 347 -3.709 2.841 6.597 1.00 0.00 C ATOM 0 HA PRO A 347 -4.055 2.646 9.688 1.00 0.00 H new ATOM 0 HB2 PRO A 347 -4.424 0.284 7.801 1.00 0.00 H new ATOM 0 HB3 PRO A 347 -5.653 1.134 8.716 1.00 0.00 H new ATOM 0 HG2 PRO A 347 -5.385 1.562 6.091 1.00 0.00 H new ATOM 0 HG3 PRO A 347 -5.801 2.881 7.167 1.00 0.00 H new ATOM 0 HD2 PRO A 347 -3.188 2.332 5.786 1.00 0.00 H new ATOM 0 HD3 PRO A 347 -3.870 3.870 6.276 1.00 0.00 H new ATOM 615 N LYS A 348 -3.147 0.600 10.818 1.00 0.00 N ATOM 616 CA LYS A 348 -2.315 -0.349 11.614 1.00 0.00 C ATOM 617 C LYS A 348 -2.520 -1.800 11.158 1.00 0.00 C ATOM 618 O LYS A 348 -2.292 -2.724 11.913 1.00 0.00 O ATOM 619 CB LYS A 348 -2.702 -0.226 13.087 1.00 0.00 C ATOM 620 CG LYS A 348 -2.369 1.180 13.588 1.00 0.00 C ATOM 621 CD LYS A 348 -2.647 1.266 15.090 1.00 0.00 C ATOM 622 CE LYS A 348 -2.427 2.703 15.569 1.00 0.00 C ATOM 623 NZ LYS A 348 -1.543 2.696 16.769 1.00 0.00 N ATOM 0 H LYS A 348 -4.008 0.901 11.275 1.00 0.00 H new ATOM 0 HA LYS A 348 -1.266 -0.095 11.466 1.00 0.00 H new ATOM 0 HB2 LYS A 348 -3.766 -0.425 13.212 1.00 0.00 H new ATOM 0 HB3 LYS A 348 -2.167 -0.970 13.678 1.00 0.00 H new ATOM 0 HG2 LYS A 348 -1.323 1.411 13.387 1.00 0.00 H new ATOM 0 HG3 LYS A 348 -2.966 1.919 13.054 1.00 0.00 H new ATOM 0 HD2 LYS A 348 -3.670 0.954 15.300 1.00 0.00 H new ATOM 0 HD3 LYS A 348 -1.989 0.586 15.632 1.00 0.00 H new ATOM 0 HE2 LYS A 348 -1.975 3.297 14.775 1.00 0.00 H new ATOM 0 HE3 LYS A 348 -3.383 3.168 15.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 348 -1.393 3.672 17.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 348 -1.991 2.143 17.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 348 -0.627 2.269 16.523 1.00 0.00 H new ATOM 637 N GLY A 349 -2.932 -2.017 9.937 1.00 0.00 N ATOM 638 CA GLY A 349 -3.124 -3.421 9.457 1.00 0.00 C ATOM 639 C GLY A 349 -4.616 -3.769 9.385 1.00 0.00 C ATOM 640 O GLY A 349 -4.984 -4.841 8.952 1.00 0.00 O ATOM 0 H GLY A 349 -3.143 -1.290 9.254 1.00 0.00 H new ATOM 0 HA2 GLY A 349 -2.670 -3.540 8.473 1.00 0.00 H new ATOM 0 HA3 GLY A 349 -2.616 -4.113 10.128 1.00 0.00 H new ATOM 644 N ASP A 350 -5.477 -2.883 9.809 1.00 0.00 N ATOM 645 CA ASP A 350 -6.940 -3.184 9.771 1.00 0.00 C ATOM 646 C ASP A 350 -7.616 -2.416 8.629 1.00 0.00 C ATOM 647 O ASP A 350 -8.621 -1.762 8.822 1.00 0.00 O ATOM 648 CB ASP A 350 -7.575 -2.776 11.102 1.00 0.00 C ATOM 649 CG ASP A 350 -7.451 -1.261 11.292 1.00 0.00 C ATOM 650 OD1 ASP A 350 -7.118 -0.587 10.331 1.00 0.00 O ATOM 651 OD2 ASP A 350 -7.689 -0.802 12.397 1.00 0.00 O ATOM 0 H ASP A 350 -5.232 -1.965 10.180 1.00 0.00 H new ATOM 0 HA ASP A 350 -7.076 -4.253 9.605 1.00 0.00 H new ATOM 0 HB2 ASP A 350 -8.625 -3.069 11.120 1.00 0.00 H new ATOM 0 HB3 ASP A 350 -7.084 -3.296 11.924 1.00 0.00 H new ATOM 656 N TRP A 351 -7.073 -2.479 7.441 1.00 0.00 N ATOM 657 CA TRP A 351 -7.693 -1.740 6.303 1.00 0.00 C ATOM 658 C TRP A 351 -7.637 -2.579 5.028 1.00 0.00 C ATOM 659 O TRP A 351 -6.805 -3.451 4.874 1.00 0.00 O ATOM 660 CB TRP A 351 -6.930 -0.441 6.089 1.00 0.00 C ATOM 661 CG TRP A 351 -7.000 -0.010 4.656 1.00 0.00 C ATOM 662 CD1 TRP A 351 -7.918 0.836 4.135 1.00 0.00 C ATOM 663 CD2 TRP A 351 -6.114 -0.375 3.561 1.00 0.00 C ATOM 664 NE1 TRP A 351 -7.645 1.015 2.787 1.00 0.00 N ATOM 665 CE2 TRP A 351 -6.540 0.287 2.389 1.00 0.00 C ATOM 666 CE3 TRP A 351 -4.989 -1.208 3.476 1.00 0.00 C ATOM 667 CZ2 TRP A 351 -5.865 0.126 1.174 1.00 0.00 C ATOM 668 CZ3 TRP A 351 -4.313 -1.373 2.260 1.00 0.00 C ATOM 669 CH2 TRP A 351 -4.749 -0.704 1.111 1.00 0.00 C ATOM 0 H TRP A 351 -6.231 -3.007 7.211 1.00 0.00 H new ATOM 0 HA TRP A 351 -8.737 -1.531 6.536 1.00 0.00 H new ATOM 0 HB2 TRP A 351 -7.345 0.339 6.728 1.00 0.00 H new ATOM 0 HB3 TRP A 351 -5.889 -0.574 6.383 1.00 0.00 H new ATOM 0 HD1 TRP A 351 -8.730 1.296 4.679 1.00 0.00 H new ATOM 0 HE1 TRP A 351 -8.193 1.611 2.166 1.00 0.00 H new ATOM 0 HE3 TRP A 351 -4.640 -1.727 4.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 351 -6.208 0.643 0.290 1.00 0.00 H new ATOM 0 HZ3 TRP A 351 -3.450 -2.020 2.209 1.00 0.00 H new ATOM 0 HH2 TRP A 351 -4.221 -0.831 0.177 1.00 0.00 H new ATOM 680 N ARG A 352 -8.521 -2.308 4.113 1.00 0.00 N ATOM 681 CA ARG A 352 -8.545 -3.062 2.835 1.00 0.00 C ATOM 682 C ARG A 352 -8.616 -2.061 1.679 1.00 0.00 C ATOM 683 O ARG A 352 -8.981 -0.916 1.859 1.00 0.00 O ATOM 684 CB ARG A 352 -9.774 -3.968 2.806 1.00 0.00 C ATOM 685 CG ARG A 352 -9.723 -4.936 3.989 1.00 0.00 C ATOM 686 CD ARG A 352 -10.967 -5.823 3.970 1.00 0.00 C ATOM 687 NE ARG A 352 -10.803 -6.902 2.956 1.00 0.00 N ATOM 688 CZ ARG A 352 -10.274 -8.048 3.296 1.00 0.00 C ATOM 689 NH1 ARG A 352 -9.848 -8.238 4.515 1.00 0.00 N ATOM 690 NH2 ARG A 352 -10.163 -9.002 2.413 1.00 0.00 N ATOM 0 H ARG A 352 -9.237 -1.586 4.199 1.00 0.00 H new ATOM 0 HA ARG A 352 -7.647 -3.673 2.741 1.00 0.00 H new ATOM 0 HB2 ARG A 352 -10.683 -3.368 2.853 1.00 0.00 H new ATOM 0 HB3 ARG A 352 -9.807 -4.524 1.869 1.00 0.00 H new ATOM 0 HG2 ARG A 352 -8.824 -5.550 3.933 1.00 0.00 H new ATOM 0 HG3 ARG A 352 -9.672 -4.381 4.926 1.00 0.00 H new ATOM 0 HD2 ARG A 352 -11.129 -6.259 4.956 1.00 0.00 H new ATOM 0 HD3 ARG A 352 -11.848 -5.224 3.738 1.00 0.00 H new ATOM 0 HE ARG A 352 -11.104 -6.746 1.994 1.00 0.00 H new ATOM 0 HH11 ARG A 352 -9.927 -7.491 5.205 1.00 0.00 H new ATOM 0 HH12 ARG A 352 -9.436 -9.133 4.777 1.00 0.00 H new ATOM 0 HH21 ARG A 352 -10.489 -8.853 1.458 1.00 0.00 H new ATOM 0 HH22 ARG A 352 -9.750 -9.896 2.678 1.00 0.00 H new ATOM 704 N CYS A 353 -8.266 -2.477 0.496 1.00 0.00 N ATOM 705 CA CYS A 353 -8.308 -1.549 -0.669 1.00 0.00 C ATOM 706 C CYS A 353 -9.737 -1.522 -1.239 1.00 0.00 C ATOM 707 O CYS A 353 -10.584 -2.266 -0.800 1.00 0.00 O ATOM 708 CB CYS A 353 -7.336 -2.068 -1.719 1.00 0.00 C ATOM 709 SG CYS A 353 -8.108 -3.456 -2.576 1.00 0.00 S ATOM 0 H CYS A 353 -7.951 -3.424 0.283 1.00 0.00 H new ATOM 0 HA CYS A 353 -8.028 -0.538 -0.372 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -7.085 -1.278 -2.427 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -6.404 -2.383 -1.250 1.00 0.00 H new ATOM 0 HG CYS A 353 -7.651 -3.524 -3.791 1.00 0.00 H new ATOM 714 N PRO A 354 -10.024 -0.673 -2.204 1.00 0.00 N ATOM 715 CA PRO A 354 -11.392 -0.593 -2.799 1.00 0.00 C ATOM 716 C PRO A 354 -11.783 -1.899 -3.492 1.00 0.00 C ATOM 717 O PRO A 354 -12.929 -2.302 -3.483 1.00 0.00 O ATOM 718 CB PRO A 354 -11.301 0.559 -3.809 1.00 0.00 C ATOM 719 CG PRO A 354 -10.069 1.315 -3.438 1.00 0.00 C ATOM 720 CD PRO A 354 -9.113 0.289 -2.845 1.00 0.00 C ATOM 0 HA PRO A 354 -12.157 -0.426 -2.041 1.00 0.00 H new ATOM 0 HB2 PRO A 354 -11.238 0.182 -4.830 1.00 0.00 H new ATOM 0 HB3 PRO A 354 -12.184 1.197 -3.758 1.00 0.00 H new ATOM 0 HG2 PRO A 354 -9.630 1.799 -4.310 1.00 0.00 H new ATOM 0 HG3 PRO A 354 -10.295 2.101 -2.717 1.00 0.00 H new ATOM 0 HD2 PRO A 354 -8.500 -0.184 -3.612 1.00 0.00 H new ATOM 0 HD3 PRO A 354 -8.430 0.741 -2.125 1.00 0.00 H new ATOM 823 N ALA B 363 -3.757 -1.859 7.392 1.00 0.00 N ATOM 824 CA ALA B 363 -2.771 -1.852 6.278 1.00 0.00 C ATOM 825 C ALA B 363 -1.374 -2.081 6.839 1.00 0.00 C ATOM 826 O ALA B 363 -1.100 -1.798 7.989 1.00 0.00 O ATOM 827 CB ALA B 363 -2.808 -0.500 5.561 1.00 0.00 C ATOM 0 HA ALA B 363 -3.022 -2.644 5.572 1.00 0.00 H new ATOM 0 HB1 ALA B 363 -2.084 -0.500 4.746 1.00 0.00 H new ATOM 0 HB2 ALA B 363 -3.807 -0.328 5.159 1.00 0.00 H new ATOM 0 HB3 ALA B 363 -2.560 0.293 6.267 1.00 0.00 H new ATOM 835 N ARG B 364 -0.488 -2.584 6.027 1.00 0.00 N ATOM 836 CA ARG B 364 0.901 -2.830 6.498 1.00 0.00 C ATOM 837 C ARG B 364 1.851 -1.935 5.703 1.00 0.00 C ATOM 838 O ARG B 364 1.714 -1.772 4.508 1.00 0.00 O ATOM 839 CB ARG B 364 1.235 -4.306 6.288 1.00 0.00 C ATOM 840 CG ARG B 364 0.373 -5.142 7.237 1.00 0.00 C ATOM 841 CD ARG B 364 0.301 -6.582 6.737 1.00 0.00 C ATOM 842 NE ARG B 364 1.637 -7.227 6.864 1.00 0.00 N ATOM 843 CZ ARG B 364 1.944 -8.242 6.104 1.00 0.00 C ATOM 844 NH1 ARG B 364 1.081 -8.689 5.232 1.00 0.00 N ATOM 845 NH2 ARG B 364 3.113 -8.811 6.214 1.00 0.00 N ATOM 0 H ARG B 364 -0.667 -2.836 5.055 1.00 0.00 H new ATOM 0 HA ARG B 364 1.003 -2.596 7.558 1.00 0.00 H new ATOM 0 HB2 ARG B 364 1.046 -4.593 5.254 1.00 0.00 H new ATOM 0 HB3 ARG B 364 2.293 -4.486 6.481 1.00 0.00 H new ATOM 0 HG2 ARG B 364 0.794 -5.117 8.242 1.00 0.00 H new ATOM 0 HG3 ARG B 364 -0.630 -4.719 7.300 1.00 0.00 H new ATOM 0 HD2 ARG B 364 -0.438 -7.140 7.312 1.00 0.00 H new ATOM 0 HD3 ARG B 364 -0.024 -6.600 5.697 1.00 0.00 H new ATOM 0 HE ARG B 364 2.311 -6.876 7.544 1.00 0.00 H new ATOM 0 HH11 ARG B 364 0.167 -8.245 5.145 1.00 0.00 H new ATOM 0 HH12 ARG B 364 1.321 -9.483 4.638 1.00 0.00 H new ATOM 0 HH21 ARG B 364 3.788 -8.462 6.895 1.00 0.00 H new ATOM 0 HH22 ARG B 364 3.352 -9.605 5.619 1.00 0.00 H new ATOM 859 N THR B 365 2.796 -1.326 6.367 1.00 0.00 N ATOM 860 CA THR B 365 3.734 -0.410 5.660 1.00 0.00 C ATOM 861 C THR B 365 4.794 -1.198 4.894 1.00 0.00 C ATOM 862 O THR B 365 5.424 -2.096 5.421 1.00 0.00 O ATOM 863 CB THR B 365 4.422 0.495 6.686 1.00 0.00 C ATOM 864 OG1 THR B 365 3.647 1.671 6.873 1.00 0.00 O ATOM 865 CG2 THR B 365 5.819 0.873 6.188 1.00 0.00 C ATOM 0 H THR B 365 2.958 -1.424 7.369 1.00 0.00 H new ATOM 0 HA THR B 365 3.165 0.188 4.948 1.00 0.00 H new ATOM 0 HB THR B 365 4.512 -0.036 7.634 1.00 0.00 H new ATOM 0 HG1 THR B 365 4.085 2.250 7.531 1.00 0.00 H new ATOM 0 HG21 THR B 365 6.305 1.517 6.921 1.00 0.00 H new ATOM 0 HG22 THR B 365 6.413 -0.031 6.049 1.00 0.00 H new ATOM 0 HG23 THR B 365 5.736 1.402 5.239 1.00 0.00 H new ATOM 873 N LYS B 366 5.012 -0.840 3.656 1.00 0.00 N ATOM 874 CA LYS B 366 6.048 -1.527 2.838 1.00 0.00 C ATOM 875 C LYS B 366 7.017 -0.471 2.307 1.00 0.00 C ATOM 876 O LYS B 366 6.616 0.629 1.959 1.00 0.00 O ATOM 877 CB LYS B 366 5.392 -2.266 1.666 1.00 0.00 C ATOM 878 CG LYS B 366 5.589 -3.773 1.831 1.00 0.00 C ATOM 879 CD LYS B 366 4.704 -4.281 2.970 1.00 0.00 C ATOM 880 CE LYS B 366 5.112 -5.709 3.340 1.00 0.00 C ATOM 881 NZ LYS B 366 6.038 -6.245 2.301 1.00 0.00 N ATOM 0 H LYS B 366 4.511 -0.094 3.174 1.00 0.00 H new ATOM 0 HA LYS B 366 6.581 -2.256 3.449 1.00 0.00 H new ATOM 0 HB2 LYS B 366 4.328 -2.031 1.625 1.00 0.00 H new ATOM 0 HB3 LYS B 366 5.828 -1.934 0.724 1.00 0.00 H new ATOM 0 HG2 LYS B 366 5.337 -4.287 0.903 1.00 0.00 H new ATOM 0 HG3 LYS B 366 6.635 -3.993 2.043 1.00 0.00 H new ATOM 0 HD2 LYS B 366 4.800 -3.628 3.838 1.00 0.00 H new ATOM 0 HD3 LYS B 366 3.657 -4.258 2.668 1.00 0.00 H new ATOM 0 HE2 LYS B 366 5.598 -5.719 4.316 1.00 0.00 H new ATOM 0 HE3 LYS B 366 4.229 -6.343 3.417 1.00 0.00 H new ATOM 0 HZ1 LYS B 366 6.129 -7.275 2.415 1.00 0.00 H new ATOM 0 HZ2 LYS B 366 5.659 -6.033 1.356 1.00 0.00 H new ATOM 0 HZ3 LYS B 366 6.973 -5.801 2.407 1.00 0.00 H new ATOM 895 N GLN B 367 8.284 -0.792 2.261 1.00 0.00 N ATOM 896 CA GLN B 367 9.294 0.193 1.777 1.00 0.00 C ATOM 897 C GLN B 367 10.131 -0.422 0.657 1.00 0.00 C ATOM 898 O GLN B 367 10.274 -1.625 0.563 1.00 0.00 O ATOM 899 CB GLN B 367 10.223 0.559 2.935 1.00 0.00 C ATOM 900 CG GLN B 367 11.100 -0.645 3.287 1.00 0.00 C ATOM 901 CD GLN B 367 11.820 -0.382 4.610 1.00 0.00 C ATOM 902 OE1 GLN B 367 11.237 0.145 5.538 1.00 0.00 O ATOM 903 NE2 GLN B 367 13.071 -0.729 4.739 1.00 0.00 N ATOM 0 H GLN B 367 8.663 -1.697 2.539 1.00 0.00 H new ATOM 0 HA GLN B 367 8.780 1.078 1.402 1.00 0.00 H new ATOM 0 HB2 GLN B 367 10.847 1.409 2.659 1.00 0.00 H new ATOM 0 HB3 GLN B 367 9.637 0.862 3.803 1.00 0.00 H new ATOM 0 HG2 GLN B 367 10.488 -1.543 3.366 1.00 0.00 H new ATOM 0 HG3 GLN B 367 11.827 -0.823 2.494 1.00 0.00 H new ATOM 0 HE21 GLN B 367 13.560 -1.171 3.961 1.00 0.00 H new ATOM 0 HE22 GLN B 367 13.560 -0.558 5.618 1.00 0.00 H new