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 -42:sc= -6.84! USER MOD Set 1.2: A 330 CYS SG : rot -42:sc= -1.07! USER MOD Set 1.3: A 353 CYS SG : rot 130:sc= -1.69 USER MOD Set 2.1: A 312 CYS SG : rot -145:sc= 0.919 USER MOD Set 2.2: A 315 CYS SG : rot 125:sc= 0.241 USER MOD Set 2.3: A 335 HIS : no HD1:sc= -3.78! C(o=-5!,f=-6.5!) USER MOD Set 2.4: A 338 CYS SG : rot 49:sc= -2.43! USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 319 ASN : amide:sc= -0.91 X(o=-0.91,f=-0.68) USER MOD Single : A 333 SER OG : rot 180:sc= 0 USER MOD Single : A 334 TYR OH : rot 54:sc= 0.288 USER MOD Single : A 336 THR OG1 : rot -171:sc= -2.39! USER MOD Single : A 344 HIS : no HD1:sc= -0.413 K(o=-0.41,f=-1.3) USER MOD Single : A 348 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.102) USER MOD Single : B 365 THR OG1 : rot 180:sc= -0.121 USER MOD Single : B 366 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 367 GLN : amide:sc= -0.0289 K(o=-0.029,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 311 5.513 -3.576 -4.435 1.00 0.00 N ATOM 82 CA VAL A 311 5.573 -2.094 -4.324 1.00 0.00 C ATOM 83 C VAL A 311 4.260 -1.494 -4.839 1.00 0.00 C ATOM 84 O VAL A 311 3.422 -2.191 -5.376 1.00 0.00 O ATOM 85 CB VAL A 311 6.744 -1.589 -5.164 1.00 0.00 C ATOM 86 CG1 VAL A 311 8.067 -1.965 -4.493 1.00 0.00 C ATOM 87 CG2 VAL A 311 6.686 -2.251 -6.542 1.00 0.00 C ATOM 0 HA VAL A 311 5.714 -1.797 -3.285 1.00 0.00 H new ATOM 0 HB VAL A 311 6.680 -0.505 -5.258 1.00 0.00 H new ATOM 0 HG11 VAL A 311 8.898 -1.602 -5.098 1.00 0.00 H new ATOM 0 HG12 VAL A 311 8.114 -1.513 -3.502 1.00 0.00 H new ATOM 0 HG13 VAL A 311 8.133 -3.049 -4.400 1.00 0.00 H new ATOM 0 HG21 VAL A 311 7.518 -1.897 -7.151 1.00 0.00 H new ATOM 0 HG22 VAL A 311 6.753 -3.333 -6.429 1.00 0.00 H new ATOM 0 HG23 VAL A 311 5.745 -1.995 -7.029 1.00 0.00 H new ATOM 97 N CYS A 312 4.063 -0.214 -4.670 1.00 0.00 N ATOM 98 CA CYS A 312 2.796 0.406 -5.137 1.00 0.00 C ATOM 99 C CYS A 312 2.547 -0.027 -6.577 1.00 0.00 C ATOM 100 O CYS A 312 3.269 0.337 -7.485 1.00 0.00 O ATOM 101 CB CYS A 312 2.924 1.930 -5.059 1.00 0.00 C ATOM 102 SG CYS A 312 1.568 2.728 -5.959 1.00 0.00 S ATOM 0 H CYS A 312 4.725 0.425 -4.230 1.00 0.00 H new ATOM 0 HA CYS A 312 1.962 0.089 -4.511 1.00 0.00 H new ATOM 0 HB2 CYS A 312 2.914 2.249 -4.017 1.00 0.00 H new ATOM 0 HB3 CYS A 312 3.880 2.242 -5.479 1.00 0.00 H new ATOM 0 HG CYS A 312 2.003 3.815 -6.525 1.00 0.00 H new ATOM 107 N LEU A 313 1.533 -0.814 -6.784 1.00 0.00 N ATOM 108 CA LEU A 313 1.228 -1.298 -8.152 1.00 0.00 C ATOM 109 C LEU A 313 1.082 -0.105 -9.096 1.00 0.00 C ATOM 110 O LEU A 313 1.514 -0.141 -10.231 1.00 0.00 O ATOM 111 CB LEU A 313 -0.077 -2.094 -8.111 1.00 0.00 C ATOM 112 CG LEU A 313 0.187 -3.538 -8.536 1.00 0.00 C ATOM 113 CD1 LEU A 313 1.212 -4.170 -7.592 1.00 0.00 C ATOM 114 CD2 LEU A 313 -1.119 -4.333 -8.469 1.00 0.00 C ATOM 0 H LEU A 313 0.898 -1.145 -6.057 1.00 0.00 H new ATOM 0 HA LEU A 313 2.036 -1.935 -8.512 1.00 0.00 H new ATOM 0 HB2 LEU A 313 -0.496 -2.072 -7.105 1.00 0.00 H new ATOM 0 HB3 LEU A 313 -0.813 -1.639 -8.773 1.00 0.00 H new ATOM 0 HG LEU A 313 0.574 -3.551 -9.555 1.00 0.00 H new ATOM 0 HD11 LEU A 313 1.400 -5.200 -7.896 1.00 0.00 H new ATOM 0 HD12 LEU A 313 2.143 -3.604 -7.634 1.00 0.00 H new ATOM 0 HD13 LEU A 313 0.825 -4.157 -6.573 1.00 0.00 H new ATOM 0 HD21 LEU A 313 -0.934 -5.364 -8.772 1.00 0.00 H new ATOM 0 HD22 LEU A 313 -1.502 -4.318 -7.449 1.00 0.00 H new ATOM 0 HD23 LEU A 313 -1.853 -3.885 -9.139 1.00 0.00 H new ATOM 126 N LEU A 314 0.476 0.951 -8.638 1.00 0.00 N ATOM 127 CA LEU A 314 0.297 2.144 -9.506 1.00 0.00 C ATOM 128 C LEU A 314 1.662 2.783 -9.813 1.00 0.00 C ATOM 129 O LEU A 314 1.944 3.131 -10.943 1.00 0.00 O ATOM 130 CB LEU A 314 -0.630 3.135 -8.796 1.00 0.00 C ATOM 131 CG LEU A 314 -1.932 2.419 -8.414 1.00 0.00 C ATOM 132 CD1 LEU A 314 -2.927 3.413 -7.813 1.00 0.00 C ATOM 133 CD2 LEU A 314 -2.546 1.792 -9.661 1.00 0.00 C ATOM 0 H LEU A 314 0.095 1.040 -7.696 1.00 0.00 H new ATOM 0 HA LEU A 314 -0.154 1.853 -10.455 1.00 0.00 H new ATOM 0 HB2 LEU A 314 -0.144 3.532 -7.905 1.00 0.00 H new ATOM 0 HB3 LEU A 314 -0.844 3.983 -9.447 1.00 0.00 H new ATOM 0 HG LEU A 314 -1.708 1.648 -7.677 1.00 0.00 H new ATOM 0 HD11 LEU A 314 -3.846 2.891 -7.547 1.00 0.00 H new ATOM 0 HD12 LEU A 314 -2.495 3.866 -6.921 1.00 0.00 H new ATOM 0 HD13 LEU A 314 -3.150 4.191 -8.543 1.00 0.00 H new ATOM 0 HD21 LEU A 314 -3.472 1.282 -9.394 1.00 0.00 H new ATOM 0 HD22 LEU A 314 -2.759 2.571 -10.393 1.00 0.00 H new ATOM 0 HD23 LEU A 314 -1.847 1.074 -10.089 1.00 0.00 H new ATOM 145 N CYS A 315 2.521 2.926 -8.836 1.00 0.00 N ATOM 146 CA CYS A 315 3.864 3.524 -9.113 1.00 0.00 C ATOM 147 C CYS A 315 4.861 2.407 -9.394 1.00 0.00 C ATOM 148 O CYS A 315 5.323 2.230 -10.504 1.00 0.00 O ATOM 149 CB CYS A 315 4.383 4.318 -7.910 1.00 0.00 C ATOM 150 SG CYS A 315 3.242 5.648 -7.492 1.00 0.00 S ATOM 0 H CYS A 315 2.354 2.657 -7.866 1.00 0.00 H new ATOM 0 HA CYS A 315 3.760 4.192 -9.968 1.00 0.00 H new ATOM 0 HB2 CYS A 315 4.506 3.654 -7.054 1.00 0.00 H new ATOM 0 HB3 CYS A 315 5.366 4.732 -8.136 1.00 0.00 H new ATOM 0 HG CYS A 315 2.898 5.548 -6.242 1.00 0.00 H new ATOM 155 N GLY A 316 5.210 1.668 -8.380 1.00 0.00 N ATOM 156 CA GLY A 316 6.194 0.571 -8.549 1.00 0.00 C ATOM 157 C GLY A 316 7.481 0.957 -7.823 1.00 0.00 C ATOM 158 O GLY A 316 8.435 0.205 -7.777 1.00 0.00 O ATOM 0 H GLY A 316 4.850 1.780 -7.432 1.00 0.00 H new ATOM 0 HA2 GLY A 316 5.796 -0.360 -8.145 1.00 0.00 H new ATOM 0 HA3 GLY A 316 6.393 0.400 -9.607 1.00 0.00 H new ATOM 162 N SER A 317 7.507 2.127 -7.243 1.00 0.00 N ATOM 163 CA SER A 317 8.721 2.565 -6.502 1.00 0.00 C ATOM 164 C SER A 317 8.633 2.039 -5.070 1.00 0.00 C ATOM 165 O SER A 317 9.629 1.737 -4.447 1.00 0.00 O ATOM 166 CB SER A 317 8.789 4.092 -6.485 1.00 0.00 C ATOM 167 OG SER A 317 8.777 4.576 -7.823 1.00 0.00 O ATOM 0 H SER A 317 6.738 2.798 -7.251 1.00 0.00 H new ATOM 0 HA SER A 317 9.616 2.176 -6.988 1.00 0.00 H new ATOM 0 HB2 SER A 317 7.943 4.499 -5.931 1.00 0.00 H new ATOM 0 HB3 SER A 317 9.694 4.422 -5.974 1.00 0.00 H new ATOM 0 HG SER A 317 8.819 5.555 -7.817 1.00 0.00 H new ATOM 173 N GLY A 318 7.436 1.922 -4.558 1.00 0.00 N ATOM 174 CA GLY A 318 7.240 1.408 -3.171 1.00 0.00 C ATOM 175 C GLY A 318 8.365 1.887 -2.251 1.00 0.00 C ATOM 176 O GLY A 318 8.695 1.239 -1.277 1.00 0.00 O ATOM 0 H GLY A 318 6.575 2.164 -5.049 1.00 0.00 H new ATOM 0 HA2 GLY A 318 6.279 1.747 -2.785 1.00 0.00 H new ATOM 0 HA3 GLY A 318 7.212 0.318 -3.182 1.00 0.00 H new ATOM 180 N ASN A 319 8.957 3.012 -2.541 1.00 0.00 N ATOM 181 CA ASN A 319 10.048 3.513 -1.674 1.00 0.00 C ATOM 182 C ASN A 319 9.462 4.344 -0.536 1.00 0.00 C ATOM 183 O ASN A 319 10.076 4.509 0.498 1.00 0.00 O ATOM 184 CB ASN A 319 10.989 4.377 -2.507 1.00 0.00 C ATOM 185 CG ASN A 319 10.401 5.783 -2.645 1.00 0.00 C ATOM 186 OD1 ASN A 319 10.633 6.637 -1.811 1.00 0.00 O ATOM 187 ND2 ASN A 319 9.644 6.062 -3.670 1.00 0.00 N ATOM 0 H ASN A 319 8.730 3.602 -3.341 1.00 0.00 H new ATOM 0 HA ASN A 319 10.597 2.671 -1.253 1.00 0.00 H new ATOM 0 HB2 ASN A 319 11.970 4.426 -2.034 1.00 0.00 H new ATOM 0 HB3 ASN A 319 11.132 3.933 -3.492 1.00 0.00 H new ATOM 0 HD21 ASN A 319 9.247 6.996 -3.772 1.00 0.00 H new ATOM 0 HD22 ASN A 319 9.449 5.346 -4.370 1.00 0.00 H new ATOM 194 N ASP A 320 8.277 4.860 -0.712 1.00 0.00 N ATOM 195 CA ASP A 320 7.657 5.675 0.372 1.00 0.00 C ATOM 196 C ASP A 320 7.283 4.753 1.533 1.00 0.00 C ATOM 197 O ASP A 320 6.167 4.281 1.638 1.00 0.00 O ATOM 198 CB ASP A 320 6.404 6.370 -0.160 1.00 0.00 C ATOM 199 CG ASP A 320 6.797 7.361 -1.257 1.00 0.00 C ATOM 200 OD1 ASP A 320 7.974 7.666 -1.360 1.00 0.00 O ATOM 201 OD2 ASP A 320 5.913 7.800 -1.976 1.00 0.00 O ATOM 0 H ASP A 320 7.713 4.754 -1.555 1.00 0.00 H new ATOM 0 HA ASP A 320 8.363 6.431 0.716 1.00 0.00 H new ATOM 0 HB2 ASP A 320 5.706 5.632 -0.555 1.00 0.00 H new ATOM 0 HB3 ASP A 320 5.893 6.891 0.649 1.00 0.00 H new ATOM 206 N GLU A 321 8.222 4.484 2.393 1.00 0.00 N ATOM 207 CA GLU A 321 7.964 3.581 3.549 1.00 0.00 C ATOM 208 C GLU A 321 6.750 4.047 4.361 1.00 0.00 C ATOM 209 O GLU A 321 5.987 3.247 4.865 1.00 0.00 O ATOM 210 CB GLU A 321 9.201 3.578 4.452 1.00 0.00 C ATOM 211 CG GLU A 321 9.363 4.949 5.105 1.00 0.00 C ATOM 212 CD GLU A 321 10.686 4.996 5.874 1.00 0.00 C ATOM 213 OE1 GLU A 321 11.341 3.969 5.948 1.00 0.00 O ATOM 214 OE2 GLU A 321 11.020 6.056 6.377 1.00 0.00 O ATOM 0 H GLU A 321 9.171 4.856 2.344 1.00 0.00 H new ATOM 0 HA GLU A 321 7.756 2.580 3.171 1.00 0.00 H new ATOM 0 HB2 GLU A 321 9.102 2.809 5.218 1.00 0.00 H new ATOM 0 HB3 GLU A 321 10.089 3.335 3.868 1.00 0.00 H new ATOM 0 HG2 GLU A 321 9.344 5.730 4.345 1.00 0.00 H new ATOM 0 HG3 GLU A 321 8.530 5.142 5.781 1.00 0.00 H new ATOM 221 N ASP A 322 6.584 5.325 4.527 1.00 0.00 N ATOM 222 CA ASP A 322 5.443 5.825 5.347 1.00 0.00 C ATOM 223 C ASP A 322 4.123 5.840 4.565 1.00 0.00 C ATOM 224 O ASP A 322 3.063 5.855 5.160 1.00 0.00 O ATOM 225 CB ASP A 322 5.754 7.248 5.817 1.00 0.00 C ATOM 226 CG ASP A 322 6.933 7.222 6.792 1.00 0.00 C ATOM 227 OD1 ASP A 322 7.210 6.160 7.325 1.00 0.00 O ATOM 228 OD2 ASP A 322 7.537 8.263 6.988 1.00 0.00 O ATOM 0 H ASP A 322 7.186 6.048 4.132 1.00 0.00 H new ATOM 0 HA ASP A 322 5.322 5.147 6.192 1.00 0.00 H new ATOM 0 HB2 ASP A 322 5.991 7.880 4.961 1.00 0.00 H new ATOM 0 HB3 ASP A 322 4.879 7.681 6.301 1.00 0.00 H new ATOM 233 N ARG A 323 4.158 5.879 3.257 1.00 0.00 N ATOM 234 CA ARG A 323 2.873 5.944 2.498 1.00 0.00 C ATOM 235 C ARG A 323 2.542 4.624 1.802 1.00 0.00 C ATOM 236 O ARG A 323 1.420 4.419 1.387 1.00 0.00 O ATOM 237 CB ARG A 323 2.963 7.054 1.453 1.00 0.00 C ATOM 238 CG ARG A 323 3.405 8.354 2.133 1.00 0.00 C ATOM 239 CD ARG A 323 2.354 8.779 3.159 1.00 0.00 C ATOM 240 NE ARG A 323 2.505 10.232 3.454 1.00 0.00 N ATOM 241 CZ ARG A 323 1.521 10.893 3.997 1.00 0.00 C ATOM 242 NH1 ARG A 323 0.404 10.281 4.285 1.00 0.00 N ATOM 243 NH2 ARG A 323 1.651 12.165 4.253 1.00 0.00 N ATOM 0 H ARG A 323 5.006 5.869 2.690 1.00 0.00 H new ATOM 0 HA ARG A 323 2.077 6.148 3.214 1.00 0.00 H new ATOM 0 HB2 ARG A 323 3.673 6.778 0.673 1.00 0.00 H new ATOM 0 HB3 ARG A 323 1.996 7.193 0.969 1.00 0.00 H new ATOM 0 HG2 ARG A 323 4.368 8.211 2.622 1.00 0.00 H new ATOM 0 HG3 ARG A 323 3.539 9.139 1.388 1.00 0.00 H new ATOM 0 HD2 ARG A 323 1.354 8.577 2.776 1.00 0.00 H new ATOM 0 HD3 ARG A 323 2.468 8.198 4.074 1.00 0.00 H new ATOM 0 HE ARG A 323 3.378 10.709 3.231 1.00 0.00 H new ATOM 0 HH11 ARG A 323 0.301 9.286 4.085 1.00 0.00 H new ATOM 0 HH12 ARG A 323 -0.366 10.798 4.710 1.00 0.00 H new ATOM 0 HH21 ARG A 323 2.523 12.644 4.028 1.00 0.00 H new ATOM 0 HH22 ARG A 323 0.881 12.681 4.678 1.00 0.00 H new ATOM 257 N LEU A 324 3.474 3.724 1.646 1.00 0.00 N ATOM 258 CA LEU A 324 3.114 2.465 0.951 1.00 0.00 C ATOM 259 C LEU A 324 2.318 1.563 1.897 1.00 0.00 C ATOM 260 O LEU A 324 2.844 1.046 2.863 1.00 0.00 O ATOM 261 CB LEU A 324 4.388 1.754 0.503 1.00 0.00 C ATOM 262 CG LEU A 324 4.009 0.550 -0.348 1.00 0.00 C ATOM 263 CD1 LEU A 324 3.389 1.027 -1.655 1.00 0.00 C ATOM 264 CD2 LEU A 324 5.252 -0.285 -0.661 1.00 0.00 C ATOM 0 H LEU A 324 4.441 3.804 1.961 1.00 0.00 H new ATOM 0 HA LEU A 324 2.501 2.691 0.079 1.00 0.00 H new ATOM 0 HB2 LEU A 324 5.019 2.435 -0.068 1.00 0.00 H new ATOM 0 HB3 LEU A 324 4.966 1.435 1.370 1.00 0.00 H new ATOM 0 HG LEU A 324 3.293 -0.060 0.203 1.00 0.00 H new ATOM 0 HD11 LEU A 324 3.117 0.165 -2.265 1.00 0.00 H new ATOM 0 HD12 LEU A 324 2.497 1.616 -1.441 1.00 0.00 H new ATOM 0 HD13 LEU A 324 4.108 1.642 -2.196 1.00 0.00 H new ATOM 0 HD21 LEU A 324 4.970 -1.144 -1.270 1.00 0.00 H new ATOM 0 HD22 LEU A 324 5.972 0.325 -1.206 1.00 0.00 H new ATOM 0 HD23 LEU A 324 5.701 -0.632 0.270 1.00 0.00 H new ATOM 276 N LEU A 325 1.051 1.365 1.619 1.00 0.00 N ATOM 277 CA LEU A 325 0.217 0.492 2.493 1.00 0.00 C ATOM 278 C LEU A 325 -0.115 -0.795 1.738 1.00 0.00 C ATOM 279 O LEU A 325 -0.515 -0.764 0.591 1.00 0.00 O ATOM 280 CB LEU A 325 -1.092 1.191 2.895 1.00 0.00 C ATOM 281 CG LEU A 325 -1.225 2.549 2.205 1.00 0.00 C ATOM 282 CD1 LEU A 325 -1.718 2.331 0.779 1.00 0.00 C ATOM 283 CD2 LEU A 325 -2.247 3.395 2.959 1.00 0.00 C ATOM 0 H LEU A 325 0.561 1.773 0.822 1.00 0.00 H new ATOM 0 HA LEU A 325 0.781 0.272 3.400 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -1.941 0.560 2.630 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -1.119 1.325 3.976 1.00 0.00 H new ATOM 0 HG LEU A 325 -0.260 3.057 2.194 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -1.817 3.293 0.277 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -1.003 1.711 0.238 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -2.687 1.832 0.801 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -2.347 4.365 2.472 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.212 2.887 2.957 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -1.914 3.538 3.987 1.00 0.00 H new ATOM 295 N LEU A 326 0.050 -1.925 2.364 1.00 0.00 N ATOM 296 CA LEU A 326 -0.254 -3.207 1.671 1.00 0.00 C ATOM 297 C LEU A 326 -1.650 -3.692 2.048 1.00 0.00 C ATOM 298 O LEU A 326 -1.991 -3.788 3.212 1.00 0.00 O ATOM 299 CB LEU A 326 0.789 -4.256 2.075 1.00 0.00 C ATOM 300 CG LEU A 326 0.316 -5.665 1.687 1.00 0.00 C ATOM 301 CD1 LEU A 326 1.488 -6.459 1.109 1.00 0.00 C ATOM 302 CD2 LEU A 326 -0.208 -6.383 2.932 1.00 0.00 C ATOM 0 H LEU A 326 0.382 -2.017 3.324 1.00 0.00 H new ATOM 0 HA LEU A 326 -0.220 -3.051 0.593 1.00 0.00 H new ATOM 0 HB2 LEU A 326 1.739 -4.038 1.588 1.00 0.00 H new ATOM 0 HB3 LEU A 326 0.964 -4.208 3.150 1.00 0.00 H new ATOM 0 HG LEU A 326 -0.476 -5.588 0.942 1.00 0.00 H new ATOM 0 HD11 LEU A 326 1.150 -7.458 0.834 1.00 0.00 H new ATOM 0 HD12 LEU A 326 1.872 -5.950 0.225 1.00 0.00 H new ATOM 0 HD13 LEU A 326 2.279 -6.536 1.855 1.00 0.00 H new ATOM 0 HD21 LEU A 326 -0.545 -7.383 2.660 1.00 0.00 H new ATOM 0 HD22 LEU A 326 0.589 -6.457 3.672 1.00 0.00 H new ATOM 0 HD23 LEU A 326 -1.042 -5.821 3.352 1.00 0.00 H new ATOM 314 N CYS A 327 -2.458 -4.018 1.066 1.00 0.00 N ATOM 315 CA CYS A 327 -3.828 -4.524 1.378 1.00 0.00 C ATOM 316 C CYS A 327 -3.751 -6.035 1.535 1.00 0.00 C ATOM 317 O CYS A 327 -3.308 -6.745 0.650 1.00 0.00 O ATOM 318 CB CYS A 327 -4.811 -4.155 0.263 1.00 0.00 C ATOM 319 SG CYS A 327 -5.621 -5.652 -0.375 1.00 0.00 S ATOM 0 H CYS A 327 -2.229 -3.956 0.074 1.00 0.00 H new ATOM 0 HA CYS A 327 -4.188 -4.067 2.299 1.00 0.00 H new ATOM 0 HB2 CYS A 327 -5.560 -3.460 0.643 1.00 0.00 H new ATOM 0 HB3 CYS A 327 -4.284 -3.645 -0.543 1.00 0.00 H new ATOM 0 HG CYS A 327 -4.743 -6.603 -0.496 1.00 0.00 H new ATOM 324 N ASP A 328 -4.157 -6.517 2.673 1.00 0.00 N ATOM 325 CA ASP A 328 -4.097 -7.980 2.949 1.00 0.00 C ATOM 326 C ASP A 328 -5.195 -8.731 2.195 1.00 0.00 C ATOM 327 O ASP A 328 -5.014 -9.860 1.784 1.00 0.00 O ATOM 328 CB ASP A 328 -4.271 -8.209 4.451 1.00 0.00 C ATOM 329 CG ASP A 328 -3.077 -7.618 5.204 1.00 0.00 C ATOM 330 OD1 ASP A 328 -2.050 -7.409 4.581 1.00 0.00 O ATOM 331 OD2 ASP A 328 -3.211 -7.384 6.395 1.00 0.00 O ATOM 0 H ASP A 328 -4.533 -5.953 3.435 1.00 0.00 H new ATOM 0 HA ASP A 328 -3.131 -8.358 2.613 1.00 0.00 H new ATOM 0 HB2 ASP A 328 -5.196 -7.745 4.795 1.00 0.00 H new ATOM 0 HB3 ASP A 328 -4.353 -9.276 4.659 1.00 0.00 H new ATOM 336 N GLY A 329 -6.341 -8.133 2.036 1.00 0.00 N ATOM 337 CA GLY A 329 -7.450 -8.839 1.338 1.00 0.00 C ATOM 338 C GLY A 329 -7.035 -9.223 -0.082 1.00 0.00 C ATOM 339 O GLY A 329 -7.049 -10.380 -0.449 1.00 0.00 O ATOM 0 H GLY A 329 -6.558 -7.190 2.358 1.00 0.00 H new ATOM 0 HA2 GLY A 329 -7.727 -9.733 1.896 1.00 0.00 H new ATOM 0 HA3 GLY A 329 -8.331 -8.199 1.304 1.00 0.00 H new ATOM 343 N CYS A 330 -6.681 -8.265 -0.891 1.00 0.00 N ATOM 344 CA CYS A 330 -6.286 -8.589 -2.289 1.00 0.00 C ATOM 345 C CYS A 330 -5.147 -7.674 -2.768 1.00 0.00 C ATOM 346 O CYS A 330 -4.043 -8.124 -2.995 1.00 0.00 O ATOM 347 CB CYS A 330 -7.505 -8.452 -3.207 1.00 0.00 C ATOM 348 SG CYS A 330 -8.033 -6.725 -3.311 1.00 0.00 S ATOM 0 H CYS A 330 -6.648 -7.275 -0.646 1.00 0.00 H new ATOM 0 HA CYS A 330 -5.922 -9.616 -2.321 1.00 0.00 H new ATOM 0 HB2 CYS A 330 -7.261 -8.824 -4.202 1.00 0.00 H new ATOM 0 HB3 CYS A 330 -8.323 -9.066 -2.829 1.00 0.00 H new ATOM 0 HG CYS A 330 -7.984 -6.184 -2.130 1.00 0.00 H new ATOM 353 N ASP A 331 -5.405 -6.402 -2.939 1.00 0.00 N ATOM 354 CA ASP A 331 -4.344 -5.477 -3.416 1.00 0.00 C ATOM 355 C ASP A 331 -3.032 -5.805 -2.715 1.00 0.00 C ATOM 356 O ASP A 331 -3.006 -6.243 -1.582 1.00 0.00 O ATOM 357 CB ASP A 331 -4.749 -4.031 -3.108 1.00 0.00 C ATOM 358 CG ASP A 331 -5.280 -3.340 -4.369 1.00 0.00 C ATOM 359 OD1 ASP A 331 -5.537 -4.026 -5.345 1.00 0.00 O ATOM 360 OD2 ASP A 331 -5.432 -2.130 -4.333 1.00 0.00 O ATOM 0 H ASP A 331 -6.311 -5.967 -2.767 1.00 0.00 H new ATOM 0 HA ASP A 331 -4.216 -5.593 -4.492 1.00 0.00 H new ATOM 0 HB2 ASP A 331 -5.513 -4.019 -2.331 1.00 0.00 H new ATOM 0 HB3 ASP A 331 -3.891 -3.482 -2.720 1.00 0.00 H new ATOM 365 N ASP A 332 -1.942 -5.619 -3.397 1.00 0.00 N ATOM 366 CA ASP A 332 -0.625 -5.938 -2.802 1.00 0.00 C ATOM 367 C ASP A 332 -0.008 -4.697 -2.168 1.00 0.00 C ATOM 368 O ASP A 332 0.145 -4.623 -0.968 1.00 0.00 O ATOM 369 CB ASP A 332 0.296 -6.444 -3.909 1.00 0.00 C ATOM 370 CG ASP A 332 -0.132 -7.852 -4.331 1.00 0.00 C ATOM 371 OD1 ASP A 332 -0.976 -8.418 -3.656 1.00 0.00 O ATOM 372 OD2 ASP A 332 0.392 -8.339 -5.318 1.00 0.00 O ATOM 0 H ASP A 332 -1.909 -5.256 -4.350 1.00 0.00 H new ATOM 0 HA ASP A 332 -0.754 -6.696 -2.030 1.00 0.00 H new ATOM 0 HB2 ASP A 332 0.257 -5.770 -4.765 1.00 0.00 H new ATOM 0 HB3 ASP A 332 1.328 -6.456 -3.559 1.00 0.00 H new ATOM 377 N SER A 333 0.346 -3.718 -2.955 1.00 0.00 N ATOM 378 CA SER A 333 0.960 -2.497 -2.370 1.00 0.00 C ATOM 379 C SER A 333 0.388 -1.254 -3.035 1.00 0.00 C ATOM 380 O SER A 333 0.153 -1.221 -4.227 1.00 0.00 O ATOM 381 CB SER A 333 2.471 -2.537 -2.576 1.00 0.00 C ATOM 382 OG SER A 333 3.084 -3.093 -1.422 1.00 0.00 O ATOM 0 H SER A 333 0.237 -3.712 -3.969 1.00 0.00 H new ATOM 0 HA SER A 333 0.737 -2.463 -1.303 1.00 0.00 H new ATOM 0 HB2 SER A 333 2.715 -3.133 -3.455 1.00 0.00 H new ATOM 0 HB3 SER A 333 2.852 -1.532 -2.757 1.00 0.00 H new ATOM 0 HG SER A 333 4.055 -3.123 -1.550 1.00 0.00 H new ATOM 388 N TYR A 334 0.154 -0.232 -2.263 1.00 0.00 N ATOM 389 CA TYR A 334 -0.410 1.016 -2.828 1.00 0.00 C ATOM 390 C TYR A 334 0.008 2.198 -1.958 1.00 0.00 C ATOM 391 O TYR A 334 0.401 2.035 -0.821 1.00 0.00 O ATOM 392 CB TYR A 334 -1.938 0.913 -2.849 1.00 0.00 C ATOM 393 CG TYR A 334 -2.363 -0.026 -3.952 1.00 0.00 C ATOM 394 CD1 TYR A 334 -2.342 -1.412 -3.749 1.00 0.00 C ATOM 395 CD2 TYR A 334 -2.764 0.495 -5.184 1.00 0.00 C ATOM 396 CE1 TYR A 334 -2.722 -2.276 -4.784 1.00 0.00 C ATOM 397 CE2 TYR A 334 -3.149 -0.368 -6.217 1.00 0.00 C ATOM 398 CZ TYR A 334 -3.126 -1.753 -6.017 1.00 0.00 C ATOM 399 OH TYR A 334 -3.501 -2.604 -7.037 1.00 0.00 O ATOM 0 H TYR A 334 0.331 -0.211 -1.259 1.00 0.00 H new ATOM 0 HA TYR A 334 -0.039 1.162 -3.842 1.00 0.00 H new ATOM 0 HB2 TYR A 334 -2.302 0.551 -1.888 1.00 0.00 H new ATOM 0 HB3 TYR A 334 -2.378 1.898 -3.006 1.00 0.00 H new ATOM 0 HD1 TYR A 334 -2.033 -1.814 -2.795 1.00 0.00 H new ATOM 0 HD2 TYR A 334 -2.777 1.564 -5.340 1.00 0.00 H new ATOM 0 HE1 TYR A 334 -2.703 -3.345 -4.630 1.00 0.00 H new ATOM 0 HE2 TYR A 334 -3.464 0.035 -7.168 1.00 0.00 H new ATOM 0 HH TYR A 334 -4.201 -3.210 -6.717 1.00 0.00 H new ATOM 409 N HIS A 335 -0.090 3.385 -2.475 1.00 0.00 N ATOM 410 CA HIS A 335 0.270 4.579 -1.670 1.00 0.00 C ATOM 411 C HIS A 335 -1.013 5.254 -1.205 1.00 0.00 C ATOM 412 O HIS A 335 -2.016 5.235 -1.890 1.00 0.00 O ATOM 413 CB HIS A 335 1.043 5.573 -2.526 1.00 0.00 C ATOM 414 CG HIS A 335 2.472 5.150 -2.665 1.00 0.00 C ATOM 415 ND1 HIS A 335 3.065 4.947 -3.905 1.00 0.00 N ATOM 416 CD2 HIS A 335 3.440 4.873 -1.732 1.00 0.00 C ATOM 417 CE1 HIS A 335 4.334 4.556 -3.679 1.00 0.00 C ATOM 418 NE2 HIS A 335 4.610 4.497 -2.376 1.00 0.00 N ATOM 0 H HIS A 335 -0.405 3.581 -3.425 1.00 0.00 H new ATOM 0 HA HIS A 335 0.882 4.270 -0.823 1.00 0.00 H new ATOM 0 HB2 HIS A 335 0.583 5.647 -3.511 1.00 0.00 H new ATOM 0 HB3 HIS A 335 0.994 6.564 -2.075 1.00 0.00 H new ATOM 0 HD2 HIS A 335 3.311 4.938 -0.662 1.00 0.00 H new ATOM 0 HE1 HIS A 335 5.042 4.319 -4.459 1.00 0.00 H new ATOM 0 HE2 HIS A 335 5.495 4.231 -1.944 1.00 0.00 H new ATOM 426 N THR A 336 -0.999 5.858 -0.056 1.00 0.00 N ATOM 427 CA THR A 336 -2.230 6.538 0.423 1.00 0.00 C ATOM 428 C THR A 336 -2.687 7.550 -0.634 1.00 0.00 C ATOM 429 O THR A 336 -3.867 7.778 -0.816 1.00 0.00 O ATOM 430 CB THR A 336 -1.942 7.259 1.748 1.00 0.00 C ATOM 431 OG1 THR A 336 -3.167 7.625 2.362 1.00 0.00 O ATOM 432 CG2 THR A 336 -1.107 8.517 1.496 1.00 0.00 C ATOM 0 H THR A 336 -0.195 5.911 0.570 1.00 0.00 H new ATOM 0 HA THR A 336 -3.017 5.802 0.586 1.00 0.00 H new ATOM 0 HB THR A 336 -1.386 6.588 2.402 1.00 0.00 H new ATOM 0 HG1 THR A 336 -2.987 8.206 3.130 1.00 0.00 H new ATOM 0 HG21 THR A 336 -0.910 9.019 2.443 1.00 0.00 H new ATOM 0 HG22 THR A 336 -0.162 8.239 1.029 1.00 0.00 H new ATOM 0 HG23 THR A 336 -1.654 9.190 0.836 1.00 0.00 H new ATOM 440 N PHE A 337 -1.764 8.170 -1.326 1.00 0.00 N ATOM 441 CA PHE A 337 -2.154 9.178 -2.353 1.00 0.00 C ATOM 442 C PHE A 337 -2.487 8.509 -3.691 1.00 0.00 C ATOM 443 O PHE A 337 -3.192 9.070 -4.507 1.00 0.00 O ATOM 444 CB PHE A 337 -1.012 10.182 -2.549 1.00 0.00 C ATOM 445 CG PHE A 337 0.314 9.461 -2.654 1.00 0.00 C ATOM 446 CD1 PHE A 337 0.760 8.980 -3.891 1.00 0.00 C ATOM 447 CD2 PHE A 337 1.104 9.289 -1.511 1.00 0.00 C ATOM 448 CE1 PHE A 337 1.997 8.325 -3.984 1.00 0.00 C ATOM 449 CE2 PHE A 337 2.338 8.634 -1.603 1.00 0.00 C ATOM 450 CZ PHE A 337 2.785 8.152 -2.839 1.00 0.00 C ATOM 0 H PHE A 337 -0.760 8.021 -1.223 1.00 0.00 H new ATOM 0 HA PHE A 337 -3.046 9.695 -2.000 1.00 0.00 H new ATOM 0 HB2 PHE A 337 -1.186 10.769 -3.451 1.00 0.00 H new ATOM 0 HB3 PHE A 337 -0.987 10.882 -1.714 1.00 0.00 H new ATOM 0 HD1 PHE A 337 0.152 9.113 -4.773 1.00 0.00 H new ATOM 0 HD2 PHE A 337 0.761 9.662 -0.557 1.00 0.00 H new ATOM 0 HE1 PHE A 337 2.342 7.954 -4.938 1.00 0.00 H new ATOM 0 HE2 PHE A 337 2.945 8.501 -0.720 1.00 0.00 H new ATOM 0 HZ PHE A 337 3.737 7.647 -2.910 1.00 0.00 H new ATOM 460 N CYS A 338 -1.993 7.329 -3.936 1.00 0.00 N ATOM 461 CA CYS A 338 -2.295 6.659 -5.230 1.00 0.00 C ATOM 462 C CYS A 338 -3.638 5.937 -5.137 1.00 0.00 C ATOM 463 O CYS A 338 -4.091 5.323 -6.083 1.00 0.00 O ATOM 464 CB CYS A 338 -1.206 5.642 -5.533 1.00 0.00 C ATOM 465 SG CYS A 338 0.358 6.496 -5.816 1.00 0.00 S ATOM 0 H CYS A 338 -1.396 6.801 -3.299 1.00 0.00 H new ATOM 0 HA CYS A 338 -2.338 7.407 -6.021 1.00 0.00 H new ATOM 0 HB2 CYS A 338 -1.105 4.944 -4.702 1.00 0.00 H new ATOM 0 HB3 CYS A 338 -1.476 5.056 -6.411 1.00 0.00 H new ATOM 0 HG CYS A 338 0.567 7.349 -4.857 1.00 0.00 H new ATOM 470 N LEU A 339 -4.267 5.986 -3.999 1.00 0.00 N ATOM 471 CA LEU A 339 -5.563 5.280 -3.837 1.00 0.00 C ATOM 472 C LEU A 339 -6.735 6.253 -3.989 1.00 0.00 C ATOM 473 O LEU A 339 -7.146 6.598 -5.079 1.00 0.00 O ATOM 474 CB LEU A 339 -5.590 4.658 -2.443 1.00 0.00 C ATOM 475 CG LEU A 339 -4.918 3.293 -2.506 1.00 0.00 C ATOM 476 CD1 LEU A 339 -4.297 2.977 -1.154 1.00 0.00 C ATOM 477 CD2 LEU A 339 -5.957 2.232 -2.847 1.00 0.00 C ATOM 0 H LEU A 339 -3.938 6.486 -3.173 1.00 0.00 H new ATOM 0 HA LEU A 339 -5.661 4.513 -4.605 1.00 0.00 H new ATOM 0 HB2 LEU A 339 -5.073 5.302 -1.732 1.00 0.00 H new ATOM 0 HB3 LEU A 339 -6.618 4.558 -2.093 1.00 0.00 H new ATOM 0 HG LEU A 339 -4.143 3.301 -3.272 1.00 0.00 H new ATOM 0 HD11 LEU A 339 -3.815 2.000 -1.194 1.00 0.00 H new ATOM 0 HD12 LEU A 339 -3.556 3.738 -0.907 1.00 0.00 H new ATOM 0 HD13 LEU A 339 -5.074 2.966 -0.390 1.00 0.00 H new ATOM 0 HD21 LEU A 339 -5.477 1.254 -2.892 1.00 0.00 H new ATOM 0 HD22 LEU A 339 -6.731 2.221 -2.080 1.00 0.00 H new ATOM 0 HD23 LEU A 339 -6.407 2.461 -3.813 1.00 0.00 H new ATOM 489 N ILE A 340 -7.256 6.692 -2.888 1.00 0.00 N ATOM 490 CA ILE A 340 -8.392 7.649 -2.884 1.00 0.00 C ATOM 491 C ILE A 340 -7.907 8.854 -2.082 1.00 0.00 C ATOM 492 O ILE A 340 -6.830 8.775 -1.528 1.00 0.00 O ATOM 493 CB ILE A 340 -9.591 6.965 -2.203 1.00 0.00 C ATOM 494 CG1 ILE A 340 -9.661 7.387 -0.734 1.00 0.00 C ATOM 495 CG2 ILE A 340 -9.408 5.448 -2.272 1.00 0.00 C ATOM 496 CD1 ILE A 340 -10.672 6.506 0.001 1.00 0.00 C ATOM 0 H ILE A 340 -6.933 6.420 -1.959 1.00 0.00 H new ATOM 0 HA ILE A 340 -8.706 7.958 -3.881 1.00 0.00 H new ATOM 0 HB ILE A 340 -10.509 7.257 -2.712 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -8.678 7.296 -0.271 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -9.953 8.435 -0.659 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -10.254 4.957 -1.791 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -9.352 5.135 -3.315 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.487 5.169 -1.759 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -10.723 6.806 1.048 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -11.655 6.620 -0.457 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -10.360 5.463 -0.063 1.00 0.00 H new ATOM 508 N PRO A 341 -8.640 9.952 -1.994 1.00 0.00 N ATOM 509 CA PRO A 341 -8.187 11.122 -1.212 1.00 0.00 C ATOM 510 C PRO A 341 -7.201 10.668 -0.123 1.00 0.00 C ATOM 511 O PRO A 341 -7.564 9.910 0.755 1.00 0.00 O ATOM 512 CB PRO A 341 -9.499 11.634 -0.628 1.00 0.00 C ATOM 513 CG PRO A 341 -10.536 11.321 -1.674 1.00 0.00 C ATOM 514 CD PRO A 341 -9.950 10.233 -2.598 1.00 0.00 C ATOM 0 HA PRO A 341 -7.654 11.883 -1.782 1.00 0.00 H new ATOM 0 HB2 PRO A 341 -9.730 11.142 0.317 1.00 0.00 H new ATOM 0 HB3 PRO A 341 -9.451 12.704 -0.427 1.00 0.00 H new ATOM 0 HG2 PRO A 341 -11.458 10.972 -1.208 1.00 0.00 H new ATOM 0 HG3 PRO A 341 -10.786 12.215 -2.245 1.00 0.00 H new ATOM 0 HD2 PRO A 341 -10.581 9.344 -2.624 1.00 0.00 H new ATOM 0 HD3 PRO A 341 -9.853 10.586 -3.625 1.00 0.00 H new ATOM 522 N PRO A 342 -5.943 11.036 -0.223 1.00 0.00 N ATOM 523 CA PRO A 342 -4.905 10.558 0.716 1.00 0.00 C ATOM 524 C PRO A 342 -5.427 10.287 2.122 1.00 0.00 C ATOM 525 O PRO A 342 -6.124 11.086 2.717 1.00 0.00 O ATOM 526 CB PRO A 342 -3.880 11.681 0.707 1.00 0.00 C ATOM 527 CG PRO A 342 -3.966 12.281 -0.662 1.00 0.00 C ATOM 528 CD PRO A 342 -5.359 11.957 -1.219 1.00 0.00 C ATOM 0 HA PRO A 342 -4.501 9.593 0.409 1.00 0.00 H new ATOM 0 HB2 PRO A 342 -4.101 12.421 1.476 1.00 0.00 H new ATOM 0 HB3 PRO A 342 -2.878 11.301 0.908 1.00 0.00 H new ATOM 0 HG2 PRO A 342 -3.811 13.359 -0.619 1.00 0.00 H new ATOM 0 HG3 PRO A 342 -3.190 11.873 -1.309 1.00 0.00 H new ATOM 0 HD2 PRO A 342 -5.963 12.858 -1.330 1.00 0.00 H new ATOM 0 HD3 PRO A 342 -5.296 11.492 -2.203 1.00 0.00 H new ATOM 536 N LEU A 343 -5.079 9.145 2.649 1.00 0.00 N ATOM 537 CA LEU A 343 -5.522 8.768 4.012 1.00 0.00 C ATOM 538 C LEU A 343 -4.683 9.537 5.034 1.00 0.00 C ATOM 539 O LEU A 343 -3.607 10.013 4.729 1.00 0.00 O ATOM 540 CB LEU A 343 -5.316 7.264 4.190 1.00 0.00 C ATOM 541 CG LEU A 343 -5.861 6.535 2.956 1.00 0.00 C ATOM 542 CD1 LEU A 343 -5.798 5.022 3.173 1.00 0.00 C ATOM 543 CD2 LEU A 343 -7.310 6.958 2.710 1.00 0.00 C ATOM 0 H LEU A 343 -4.497 8.450 2.182 1.00 0.00 H new ATOM 0 HA LEU A 343 -6.575 9.011 4.157 1.00 0.00 H new ATOM 0 HB2 LEU A 343 -4.257 7.042 4.321 1.00 0.00 H new ATOM 0 HB3 LEU A 343 -5.828 6.918 5.088 1.00 0.00 H new ATOM 0 HG LEU A 343 -5.254 6.796 2.090 1.00 0.00 H new ATOM 0 HD11 LEU A 343 -6.187 4.512 2.292 1.00 0.00 H new ATOM 0 HD12 LEU A 343 -4.764 4.721 3.340 1.00 0.00 H new ATOM 0 HD13 LEU A 343 -6.398 4.754 4.042 1.00 0.00 H new ATOM 0 HD21 LEU A 343 -7.696 6.439 1.833 1.00 0.00 H new ATOM 0 HD22 LEU A 343 -7.916 6.702 3.579 1.00 0.00 H new ATOM 0 HD23 LEU A 343 -7.351 8.034 2.543 1.00 0.00 H new ATOM 555 N HIS A 344 -5.162 9.675 6.239 1.00 0.00 N ATOM 556 CA HIS A 344 -4.378 10.427 7.258 1.00 0.00 C ATOM 557 C HIS A 344 -3.040 9.730 7.488 1.00 0.00 C ATOM 558 O HIS A 344 -2.008 10.362 7.589 1.00 0.00 O ATOM 559 CB HIS A 344 -5.155 10.479 8.574 1.00 0.00 C ATOM 560 CG HIS A 344 -4.261 11.023 9.651 1.00 0.00 C ATOM 561 ND1 HIS A 344 -3.329 12.021 9.405 1.00 0.00 N ATOM 562 CD2 HIS A 344 -4.134 10.710 10.983 1.00 0.00 C ATOM 563 CE1 HIS A 344 -2.685 12.270 10.561 1.00 0.00 C ATOM 564 NE2 HIS A 344 -3.139 11.500 11.551 1.00 0.00 N ATOM 0 H HIS A 344 -6.056 9.303 6.561 1.00 0.00 H new ATOM 0 HA HIS A 344 -4.205 11.442 6.900 1.00 0.00 H new ATOM 0 HB2 HIS A 344 -6.038 11.109 8.465 1.00 0.00 H new ATOM 0 HB3 HIS A 344 -5.505 9.483 8.844 1.00 0.00 H new ATOM 0 HD2 HIS A 344 -4.716 9.967 11.508 1.00 0.00 H new ATOM 0 HE1 HIS A 344 -1.899 13.002 10.673 1.00 0.00 H new ATOM 0 HE2 HIS A 344 -2.823 11.492 12.521 1.00 0.00 H new ATOM 573 N ASP A 345 -3.046 8.432 7.559 1.00 0.00 N ATOM 574 CA ASP A 345 -1.770 7.698 7.771 1.00 0.00 C ATOM 575 C ASP A 345 -1.953 6.239 7.362 1.00 0.00 C ATOM 576 O ASP A 345 -3.042 5.807 7.046 1.00 0.00 O ATOM 577 CB ASP A 345 -1.366 7.766 9.243 1.00 0.00 C ATOM 578 CG ASP A 345 0.121 7.439 9.380 1.00 0.00 C ATOM 579 OD1 ASP A 345 0.768 7.270 8.360 1.00 0.00 O ATOM 580 OD2 ASP A 345 0.590 7.365 10.503 1.00 0.00 O ATOM 0 H ASP A 345 -3.878 7.847 7.480 1.00 0.00 H new ATOM 0 HA ASP A 345 -0.988 8.156 7.165 1.00 0.00 H new ATOM 0 HB2 ASP A 345 -1.569 8.760 9.641 1.00 0.00 H new ATOM 0 HB3 ASP A 345 -1.959 7.062 9.827 1.00 0.00 H new ATOM 585 N VAL A 346 -0.895 5.478 7.365 1.00 0.00 N ATOM 586 CA VAL A 346 -1.004 4.043 6.977 1.00 0.00 C ATOM 587 C VAL A 346 -1.669 3.248 8.118 1.00 0.00 C ATOM 588 O VAL A 346 -1.112 3.134 9.190 1.00 0.00 O ATOM 589 CB VAL A 346 0.400 3.487 6.734 1.00 0.00 C ATOM 590 CG1 VAL A 346 0.875 3.892 5.337 1.00 0.00 C ATOM 591 CG2 VAL A 346 1.360 4.053 7.783 1.00 0.00 C ATOM 0 H VAL A 346 0.043 5.788 7.620 1.00 0.00 H new ATOM 0 HA VAL A 346 -1.606 3.953 6.072 1.00 0.00 H new ATOM 0 HB VAL A 346 0.378 2.400 6.809 1.00 0.00 H new ATOM 0 HG11 VAL A 346 1.876 3.496 5.164 1.00 0.00 H new ATOM 0 HG12 VAL A 346 0.191 3.490 4.589 1.00 0.00 H new ATOM 0 HG13 VAL A 346 0.897 4.979 5.261 1.00 0.00 H new ATOM 0 HG21 VAL A 346 2.361 3.658 7.611 1.00 0.00 H new ATOM 0 HG22 VAL A 346 1.381 5.140 7.708 1.00 0.00 H new ATOM 0 HG23 VAL A 346 1.022 3.765 8.778 1.00 0.00 H new ATOM 601 N PRO A 347 -2.845 2.693 7.900 1.00 0.00 N ATOM 602 CA PRO A 347 -3.558 1.898 8.948 1.00 0.00 C ATOM 603 C PRO A 347 -2.647 0.866 9.628 1.00 0.00 C ATOM 604 O PRO A 347 -1.633 0.467 9.092 1.00 0.00 O ATOM 605 CB PRO A 347 -4.669 1.195 8.177 1.00 0.00 C ATOM 606 CG PRO A 347 -4.946 2.069 7.002 1.00 0.00 C ATOM 607 CD PRO A 347 -3.630 2.760 6.650 1.00 0.00 C ATOM 0 HA PRO A 347 -3.919 2.535 9.756 1.00 0.00 H new ATOM 0 HB2 PRO A 347 -4.359 0.199 7.862 1.00 0.00 H new ATOM 0 HB3 PRO A 347 -5.559 1.072 8.794 1.00 0.00 H new ATOM 0 HG2 PRO A 347 -5.312 1.481 6.160 1.00 0.00 H new ATOM 0 HG3 PRO A 347 -5.717 2.802 7.238 1.00 0.00 H new ATOM 0 HD2 PRO A 347 -3.120 2.253 5.831 1.00 0.00 H new ATOM 0 HD3 PRO A 347 -3.792 3.791 6.335 1.00 0.00 H new ATOM 615 N LYS A 348 -3.000 0.447 10.816 1.00 0.00 N ATOM 616 CA LYS A 348 -2.161 -0.533 11.561 1.00 0.00 C ATOM 617 C LYS A 348 -2.409 -1.968 11.075 1.00 0.00 C ATOM 618 O LYS A 348 -2.161 -2.916 11.793 1.00 0.00 O ATOM 619 CB LYS A 348 -2.498 -0.442 13.048 1.00 0.00 C ATOM 620 CG LYS A 348 -2.114 0.944 13.574 1.00 0.00 C ATOM 621 CD LYS A 348 -2.340 0.996 15.087 1.00 0.00 C ATOM 622 CE LYS A 348 -2.068 2.413 15.595 1.00 0.00 C ATOM 623 NZ LYS A 348 -0.602 2.683 15.552 1.00 0.00 N ATOM 0 H LYS A 348 -3.843 0.747 11.305 1.00 0.00 H new ATOM 0 HA LYS A 348 -1.112 -0.292 11.387 1.00 0.00 H new ATOM 0 HB2 LYS A 348 -3.562 -0.619 13.202 1.00 0.00 H new ATOM 0 HB3 LYS A 348 -1.963 -1.214 13.601 1.00 0.00 H new ATOM 0 HG2 LYS A 348 -1.070 1.156 13.344 1.00 0.00 H new ATOM 0 HG3 LYS A 348 -2.711 1.711 13.080 1.00 0.00 H new ATOM 0 HD2 LYS A 348 -3.363 0.704 15.323 1.00 0.00 H new ATOM 0 HD3 LYS A 348 -1.682 0.286 15.588 1.00 0.00 H new ATOM 0 HE2 LYS A 348 -2.601 3.139 14.981 1.00 0.00 H new ATOM 0 HE3 LYS A 348 -2.439 2.523 16.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 348 -0.396 3.564 16.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 348 -0.091 1.895 15.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 348 -0.296 2.779 14.563 1.00 0.00 H new ATOM 637 N GLY A 349 -2.880 -2.143 9.867 1.00 0.00 N ATOM 638 CA GLY A 349 -3.118 -3.528 9.356 1.00 0.00 C ATOM 639 C GLY A 349 -4.616 -3.848 9.339 1.00 0.00 C ATOM 640 O GLY A 349 -5.032 -4.850 8.795 1.00 0.00 O ATOM 0 H GLY A 349 -3.109 -1.393 9.215 1.00 0.00 H new ATOM 0 HA2 GLY A 349 -2.709 -3.625 8.350 1.00 0.00 H new ATOM 0 HA3 GLY A 349 -2.594 -4.248 9.985 1.00 0.00 H new ATOM 644 N ASP A 350 -5.432 -3.016 9.927 1.00 0.00 N ATOM 645 CA ASP A 350 -6.899 -3.297 9.942 1.00 0.00 C ATOM 646 C ASP A 350 -7.602 -2.519 8.825 1.00 0.00 C ATOM 647 O ASP A 350 -8.590 -1.850 9.056 1.00 0.00 O ATOM 648 CB ASP A 350 -7.479 -2.881 11.294 1.00 0.00 C ATOM 649 CG ASP A 350 -6.912 -3.782 12.393 1.00 0.00 C ATOM 650 OD1 ASP A 350 -6.324 -4.796 12.055 1.00 0.00 O ATOM 651 OD2 ASP A 350 -7.076 -3.442 13.553 1.00 0.00 O ATOM 0 H ASP A 350 -5.149 -2.156 10.397 1.00 0.00 H new ATOM 0 HA ASP A 350 -7.057 -4.363 9.782 1.00 0.00 H new ATOM 0 HB2 ASP A 350 -7.234 -1.839 11.501 1.00 0.00 H new ATOM 0 HB3 ASP A 350 -8.566 -2.955 11.273 1.00 0.00 H new ATOM 656 N TRP A 351 -7.108 -2.592 7.620 1.00 0.00 N ATOM 657 CA TRP A 351 -7.760 -1.846 6.504 1.00 0.00 C ATOM 658 C TRP A 351 -7.647 -2.635 5.201 1.00 0.00 C ATOM 659 O TRP A 351 -6.783 -3.474 5.040 1.00 0.00 O ATOM 660 CB TRP A 351 -7.067 -0.497 6.346 1.00 0.00 C ATOM 661 CG TRP A 351 -7.082 -0.059 4.916 1.00 0.00 C ATOM 662 CD1 TRP A 351 -7.987 0.776 4.362 1.00 0.00 C ATOM 663 CD2 TRP A 351 -6.146 -0.400 3.860 1.00 0.00 C ATOM 664 NE1 TRP A 351 -7.663 0.970 3.029 1.00 0.00 N ATOM 665 CE2 TRP A 351 -6.532 0.262 2.673 1.00 0.00 C ATOM 666 CE3 TRP A 351 -5.012 -1.215 3.825 1.00 0.00 C ATOM 667 CZ2 TRP A 351 -5.803 0.118 1.489 1.00 0.00 C ATOM 668 CZ3 TRP A 351 -4.277 -1.363 2.641 1.00 0.00 C ATOM 669 CH2 TRP A 351 -4.670 -0.698 1.475 1.00 0.00 C ATOM 0 H TRP A 351 -6.284 -3.134 7.359 1.00 0.00 H new ATOM 0 HA TRP A 351 -8.816 -1.702 6.732 1.00 0.00 H new ATOM 0 HB2 TRP A 351 -7.566 0.248 6.965 1.00 0.00 H new ATOM 0 HB3 TRP A 351 -6.038 -0.568 6.699 1.00 0.00 H new ATOM 0 HD1 TRP A 351 -8.827 1.221 4.875 1.00 0.00 H new ATOM 0 HE1 TRP A 351 -8.194 1.562 2.390 1.00 0.00 H new ATOM 0 HE3 TRP A 351 -4.699 -1.736 4.718 1.00 0.00 H new ATOM 0 HZ2 TRP A 351 -6.114 0.634 0.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 351 -3.401 -1.995 2.629 1.00 0.00 H new ATOM 0 HH2 TRP A 351 -4.099 -0.815 0.566 1.00 0.00 H new ATOM 680 N ARG A 352 -8.520 -2.364 4.273 1.00 0.00 N ATOM 681 CA ARG A 352 -8.483 -3.079 2.972 1.00 0.00 C ATOM 682 C ARG A 352 -8.573 -2.060 1.833 1.00 0.00 C ATOM 683 O ARG A 352 -9.009 -0.940 2.019 1.00 0.00 O ATOM 684 CB ARG A 352 -9.664 -4.046 2.891 1.00 0.00 C ATOM 685 CG ARG A 352 -9.527 -5.109 3.980 1.00 0.00 C ATOM 686 CD ARG A 352 -10.626 -6.156 3.806 1.00 0.00 C ATOM 687 NE ARG A 352 -10.329 -6.993 2.610 1.00 0.00 N ATOM 688 CZ ARG A 352 -11.000 -8.093 2.399 1.00 0.00 C ATOM 689 NH1 ARG A 352 -11.930 -8.460 3.237 1.00 0.00 N ATOM 690 NH2 ARG A 352 -10.738 -8.826 1.352 1.00 0.00 N ATOM 0 H ARG A 352 -9.263 -1.671 4.363 1.00 0.00 H new ATOM 0 HA ARG A 352 -7.552 -3.639 2.886 1.00 0.00 H new ATOM 0 HB2 ARG A 352 -10.601 -3.503 3.013 1.00 0.00 H new ATOM 0 HB3 ARG A 352 -9.695 -4.518 1.909 1.00 0.00 H new ATOM 0 HG2 ARG A 352 -8.546 -5.581 3.922 1.00 0.00 H new ATOM 0 HG3 ARG A 352 -9.601 -4.648 4.965 1.00 0.00 H new ATOM 0 HD2 ARG A 352 -10.690 -6.783 4.695 1.00 0.00 H new ATOM 0 HD3 ARG A 352 -11.594 -5.668 3.690 1.00 0.00 H new ATOM 0 HE ARG A 352 -9.601 -6.707 1.956 1.00 0.00 H new ATOM 0 HH11 ARG A 352 -12.133 -7.888 4.057 1.00 0.00 H new ATOM 0 HH12 ARG A 352 -12.454 -9.319 3.073 1.00 0.00 H new ATOM 0 HH21 ARG A 352 -10.009 -8.540 0.698 1.00 0.00 H new ATOM 0 HH22 ARG A 352 -11.262 -9.685 1.187 1.00 0.00 H new ATOM 704 N CYS A 353 -8.161 -2.437 0.656 1.00 0.00 N ATOM 705 CA CYS A 353 -8.215 -1.497 -0.499 1.00 0.00 C ATOM 706 C CYS A 353 -9.647 -1.465 -1.056 1.00 0.00 C ATOM 707 O CYS A 353 -10.486 -2.229 -0.630 1.00 0.00 O ATOM 708 CB CYS A 353 -7.257 -2.007 -1.565 1.00 0.00 C ATOM 709 SG CYS A 353 -8.046 -3.381 -2.431 1.00 0.00 S ATOM 0 H CYS A 353 -7.787 -3.361 0.442 1.00 0.00 H new ATOM 0 HA CYS A 353 -7.932 -0.490 -0.192 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -7.010 -1.209 -2.265 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -6.322 -2.333 -1.110 1.00 0.00 H new ATOM 0 HG CYS A 353 -7.968 -3.187 -3.714 1.00 0.00 H new ATOM 714 N PRO A 354 -9.946 -0.595 -1.998 1.00 0.00 N ATOM 715 CA PRO A 354 -11.316 -0.508 -2.586 1.00 0.00 C ATOM 716 C PRO A 354 -11.700 -1.792 -3.322 1.00 0.00 C ATOM 717 O PRO A 354 -12.843 -2.202 -3.328 1.00 0.00 O ATOM 718 CB PRO A 354 -11.242 0.679 -3.557 1.00 0.00 C ATOM 719 CG PRO A 354 -10.008 1.428 -3.177 1.00 0.00 C ATOM 720 CD PRO A 354 -9.043 0.388 -2.620 1.00 0.00 C ATOM 0 HA PRO A 354 -12.078 -0.375 -1.818 1.00 0.00 H new ATOM 0 HB2 PRO A 354 -11.191 0.338 -4.591 1.00 0.00 H new ATOM 0 HB3 PRO A 354 -12.126 1.311 -3.473 1.00 0.00 H new ATOM 0 HG2 PRO A 354 -9.579 1.937 -4.040 1.00 0.00 H new ATOM 0 HG3 PRO A 354 -10.229 2.194 -2.433 1.00 0.00 H new ATOM 0 HD2 PRO A 354 -8.435 -0.061 -3.405 1.00 0.00 H new ATOM 0 HD3 PRO A 354 -8.356 0.822 -1.894 1.00 0.00 H new ATOM 823 N ALA B 363 -3.699 -1.890 7.265 1.00 0.00 N ATOM 824 CA ALA B 363 -2.652 -1.854 6.208 1.00 0.00 C ATOM 825 C ALA B 363 -1.283 -2.083 6.834 1.00 0.00 C ATOM 826 O ALA B 363 -1.070 -1.827 8.003 1.00 0.00 O ATOM 827 CB ALA B 363 -2.666 -0.491 5.514 1.00 0.00 C ATOM 0 HA ALA B 363 -2.856 -2.637 5.478 1.00 0.00 H new ATOM 0 HB1 ALA B 363 -1.898 -0.468 4.741 1.00 0.00 H new ATOM 0 HB2 ALA B 363 -3.643 -0.324 5.060 1.00 0.00 H new ATOM 0 HB3 ALA B 363 -2.467 0.292 6.246 1.00 0.00 H new ATOM 835 N ARG B 364 -0.352 -2.558 6.056 1.00 0.00 N ATOM 836 CA ARG B 364 1.016 -2.804 6.585 1.00 0.00 C ATOM 837 C ARG B 364 1.997 -1.891 5.843 1.00 0.00 C ATOM 838 O ARG B 364 1.877 -1.668 4.655 1.00 0.00 O ATOM 839 CB ARG B 364 1.366 -4.277 6.368 1.00 0.00 C ATOM 840 CG ARG B 364 0.494 -5.129 7.294 1.00 0.00 C ATOM 841 CD ARG B 364 0.421 -6.559 6.762 1.00 0.00 C ATOM 842 NE ARG B 364 1.758 -7.206 6.871 1.00 0.00 N ATOM 843 CZ ARG B 364 2.056 -8.212 6.097 1.00 0.00 C ATOM 844 NH1 ARG B 364 1.185 -8.647 5.227 1.00 0.00 N ATOM 845 NH2 ARG B 364 3.226 -8.783 6.189 1.00 0.00 N ATOM 0 H ARG B 364 -0.481 -2.788 5.071 1.00 0.00 H new ATOM 0 HA ARG B 364 1.071 -2.585 7.651 1.00 0.00 H new ATOM 0 HB2 ARG B 364 1.198 -4.556 5.328 1.00 0.00 H new ATOM 0 HB3 ARG B 364 2.422 -4.450 6.578 1.00 0.00 H new ATOM 0 HG2 ARG B 364 0.908 -5.127 8.302 1.00 0.00 H new ATOM 0 HG3 ARG B 364 -0.507 -4.704 7.359 1.00 0.00 H new ATOM 0 HD2 ARG B 364 -0.317 -7.130 7.326 1.00 0.00 H new ATOM 0 HD3 ARG B 364 0.093 -6.554 5.723 1.00 0.00 H new ATOM 0 HE ARG B 364 2.438 -6.863 7.549 1.00 0.00 H new ATOM 0 HH11 ARG B 364 0.271 -8.200 5.153 1.00 0.00 H new ATOM 0 HH12 ARG B 364 1.418 -9.434 4.622 1.00 0.00 H new ATOM 0 HH21 ARG B 364 3.908 -8.442 6.867 1.00 0.00 H new ATOM 0 HH22 ARG B 364 3.458 -9.570 5.583 1.00 0.00 H new ATOM 859 N THR B 365 2.945 -1.333 6.545 1.00 0.00 N ATOM 860 CA THR B 365 3.909 -0.401 5.893 1.00 0.00 C ATOM 861 C THR B 365 5.036 -1.168 5.200 1.00 0.00 C ATOM 862 O THR B 365 5.654 -2.045 5.770 1.00 0.00 O ATOM 863 CB THR B 365 4.504 0.528 6.960 1.00 0.00 C ATOM 864 OG1 THR B 365 3.757 1.736 7.000 1.00 0.00 O ATOM 865 CG2 THR B 365 5.967 0.842 6.632 1.00 0.00 C ATOM 0 H THR B 365 3.094 -1.482 7.543 1.00 0.00 H new ATOM 0 HA THR B 365 3.378 0.178 5.138 1.00 0.00 H new ATOM 0 HB THR B 365 4.458 0.033 7.930 1.00 0.00 H new ATOM 0 HG1 THR B 365 4.133 2.331 7.682 1.00 0.00 H new ATOM 0 HG21 THR B 365 6.378 1.502 7.396 1.00 0.00 H new ATOM 0 HG22 THR B 365 6.541 -0.084 6.606 1.00 0.00 H new ATOM 0 HG23 THR B 365 6.025 1.332 5.660 1.00 0.00 H new ATOM 873 N LYS B 366 5.321 -0.809 3.975 1.00 0.00 N ATOM 874 CA LYS B 366 6.426 -1.471 3.231 1.00 0.00 C ATOM 875 C LYS B 366 7.334 -0.386 2.653 1.00 0.00 C ATOM 876 O LYS B 366 6.883 0.701 2.319 1.00 0.00 O ATOM 877 CB LYS B 366 5.867 -2.328 2.089 1.00 0.00 C ATOM 878 CG LYS B 366 6.250 -3.792 2.301 1.00 0.00 C ATOM 879 CD LYS B 366 5.415 -4.384 3.438 1.00 0.00 C ATOM 880 CE LYS B 366 5.784 -5.856 3.624 1.00 0.00 C ATOM 881 NZ LYS B 366 6.724 -5.989 4.772 1.00 0.00 N ATOM 0 H LYS B 366 4.830 -0.080 3.457 1.00 0.00 H new ATOM 0 HA LYS B 366 6.984 -2.119 3.908 1.00 0.00 H new ATOM 0 HB2 LYS B 366 4.782 -2.229 2.046 1.00 0.00 H new ATOM 0 HB3 LYS B 366 6.257 -1.976 1.134 1.00 0.00 H new ATOM 0 HG2 LYS B 366 6.086 -4.357 1.384 1.00 0.00 H new ATOM 0 HG3 LYS B 366 7.311 -3.870 2.538 1.00 0.00 H new ATOM 0 HD2 LYS B 366 5.595 -3.833 4.361 1.00 0.00 H new ATOM 0 HD3 LYS B 366 4.353 -4.289 3.212 1.00 0.00 H new ATOM 0 HE2 LYS B 366 4.886 -6.447 3.804 1.00 0.00 H new ATOM 0 HE3 LYS B 366 6.245 -6.245 2.716 1.00 0.00 H new ATOM 0 HZ1 LYS B 366 6.976 -6.990 4.900 1.00 0.00 H new ATOM 0 HZ2 LYS B 366 7.584 -5.437 4.582 1.00 0.00 H new ATOM 0 HZ3 LYS B 366 6.268 -5.633 5.637 1.00 0.00 H new ATOM 895 N GLN B 367 8.606 -0.666 2.544 1.00 0.00 N ATOM 896 CA GLN B 367 9.558 0.346 2.003 1.00 0.00 C ATOM 897 C GLN B 367 10.406 -0.279 0.896 1.00 0.00 C ATOM 898 O GLN B 367 10.584 -1.479 0.839 1.00 0.00 O ATOM 899 CB GLN B 367 10.483 0.810 3.127 1.00 0.00 C ATOM 900 CG GLN B 367 11.407 -0.339 3.534 1.00 0.00 C ATOM 901 CD GLN B 367 12.139 0.027 4.826 1.00 0.00 C ATOM 902 OE1 GLN B 367 11.552 0.586 5.734 1.00 0.00 O ATOM 903 NE2 GLN B 367 13.404 -0.264 4.952 1.00 0.00 N ATOM 0 H GLN B 367 9.028 -1.557 2.808 1.00 0.00 H new ATOM 0 HA GLN B 367 8.997 1.189 1.601 1.00 0.00 H new ATOM 0 HB2 GLN B 367 11.072 1.666 2.797 1.00 0.00 H new ATOM 0 HB3 GLN B 367 9.895 1.139 3.984 1.00 0.00 H new ATOM 0 HG2 GLN B 367 10.828 -1.251 3.678 1.00 0.00 H new ATOM 0 HG3 GLN B 367 12.127 -0.539 2.740 1.00 0.00 H new ATOM 0 HE21 GLN B 367 13.898 -0.732 4.192 1.00 0.00 H new ATOM 0 HE22 GLN B 367 13.900 -0.023 5.810 1.00 0.00 H new