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 312 CYS SG : rot -147:sc= 1.37 USER MOD Set 1.2: A 315 CYS SG : rot 135:sc= 0.956 USER MOD Set 1.3: A 335 HIS : no HD1:sc= -4.01! C(o=-3.7!,f=-4.9!) USER MOD Set 1.4: A 338 CYS SG : rot 168:sc= -2.05! USER MOD Set 2.1: A 327 CYS SG : rot -45:sc= -3.6! USER MOD Set 2.2: A 330 CYS SG : rot 180:sc=-0.00722! USER MOD Set 2.3: A 353 CYS SG : rot -82:sc= -5.54! USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 319 ASN : amide:sc= -1.66! K(o=-1.7!,f=-0.46) USER MOD Single : A 333 SER OG : rot 1:sc= -9.24! USER MOD Single : A 334 TYR OH : rot 55:sc= 0.269 USER MOD Single : A 336 THR OG1 : rot -141:sc= -1.26! USER MOD Single : A 344 HIS : no HD1:sc= -0.359 K(o=-0.36,f=-1.2) USER MOD Single : A 348 LYS NZ :NH3+ -166:sc= -0.0144 (180deg=-0.215) USER MOD Single : B 365 THR OG1 : rot 180:sc=-0.00755 USER MOD Single : B 366 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 367 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 311 5.943 -3.450 -5.007 1.00 0.00 N ATOM 82 CA VAL A 311 5.861 -2.002 -4.691 1.00 0.00 C ATOM 83 C VAL A 311 4.487 -1.495 -5.130 1.00 0.00 C ATOM 84 O VAL A 311 3.718 -2.222 -5.726 1.00 0.00 O ATOM 85 CB VAL A 311 6.958 -1.265 -5.455 1.00 0.00 C ATOM 86 CG1 VAL A 311 8.306 -1.498 -4.769 1.00 0.00 C ATOM 87 CG2 VAL A 311 7.020 -1.814 -6.883 1.00 0.00 C ATOM 0 HA VAL A 311 5.994 -1.830 -3.623 1.00 0.00 H new ATOM 0 HB VAL A 311 6.740 -0.197 -5.472 1.00 0.00 H new ATOM 0 HG11 VAL A 311 9.088 -0.971 -5.316 1.00 0.00 H new ATOM 0 HG12 VAL A 311 8.263 -1.124 -3.746 1.00 0.00 H new ATOM 0 HG13 VAL A 311 8.528 -2.565 -4.756 1.00 0.00 H new ATOM 0 HG21 VAL A 311 7.801 -1.295 -7.439 1.00 0.00 H new ATOM 0 HG22 VAL A 311 7.244 -2.880 -6.853 1.00 0.00 H new ATOM 0 HG23 VAL A 311 6.060 -1.658 -7.375 1.00 0.00 H new ATOM 97 N CYS A 312 4.148 -0.275 -4.823 1.00 0.00 N ATOM 98 CA CYS A 312 2.812 0.226 -5.204 1.00 0.00 C ATOM 99 C CYS A 312 2.528 -0.090 -6.667 1.00 0.00 C ATOM 100 O CYS A 312 3.176 0.407 -7.567 1.00 0.00 O ATOM 101 CB CYS A 312 2.755 1.727 -5.013 1.00 0.00 C ATOM 102 SG CYS A 312 1.285 2.348 -5.843 1.00 0.00 S ATOM 0 H CYS A 312 4.740 0.390 -4.326 1.00 0.00 H new ATOM 0 HA CYS A 312 2.068 -0.260 -4.574 1.00 0.00 H new ATOM 0 HB2 CYS A 312 2.724 1.974 -3.952 1.00 0.00 H new ATOM 0 HB3 CYS A 312 3.649 2.196 -5.423 1.00 0.00 H new ATOM 0 HG CYS A 312 1.519 3.540 -6.306 1.00 0.00 H new ATOM 107 N LEU A 313 1.551 -0.912 -6.897 1.00 0.00 N ATOM 108 CA LEU A 313 1.186 -1.287 -8.284 1.00 0.00 C ATOM 109 C LEU A 313 0.904 -0.029 -9.119 1.00 0.00 C ATOM 110 O LEU A 313 1.282 0.058 -10.271 1.00 0.00 O ATOM 111 CB LEU A 313 -0.062 -2.170 -8.222 1.00 0.00 C ATOM 112 CG LEU A 313 0.299 -3.609 -8.595 1.00 0.00 C ATOM 113 CD1 LEU A 313 1.205 -4.208 -7.516 1.00 0.00 C ATOM 114 CD2 LEU A 313 -0.982 -4.440 -8.697 1.00 0.00 C ATOM 0 H LEU A 313 0.981 -1.347 -6.172 1.00 0.00 H new ATOM 0 HA LEU A 313 2.007 -1.827 -8.756 1.00 0.00 H new ATOM 0 HB2 LEU A 313 -0.489 -2.141 -7.220 1.00 0.00 H new ATOM 0 HB3 LEU A 313 -0.822 -1.788 -8.903 1.00 0.00 H new ATOM 0 HG LEU A 313 0.821 -3.616 -9.552 1.00 0.00 H new ATOM 0 HD11 LEU A 313 1.461 -5.233 -7.784 1.00 0.00 H new ATOM 0 HD12 LEU A 313 2.116 -3.616 -7.436 1.00 0.00 H new ATOM 0 HD13 LEU A 313 0.684 -4.202 -6.559 1.00 0.00 H new ATOM 0 HD21 LEU A 313 -0.730 -5.467 -8.963 1.00 0.00 H new ATOM 0 HD22 LEU A 313 -1.499 -4.430 -7.738 1.00 0.00 H new ATOM 0 HD23 LEU A 313 -1.631 -4.016 -9.463 1.00 0.00 H new ATOM 126 N LEU A 314 0.241 0.945 -8.553 1.00 0.00 N ATOM 127 CA LEU A 314 -0.064 2.188 -9.316 1.00 0.00 C ATOM 128 C LEU A 314 1.222 2.954 -9.627 1.00 0.00 C ATOM 129 O LEU A 314 1.412 3.454 -10.717 1.00 0.00 O ATOM 130 CB LEU A 314 -0.973 3.082 -8.475 1.00 0.00 C ATOM 131 CG LEU A 314 -2.202 2.296 -8.041 1.00 0.00 C ATOM 132 CD1 LEU A 314 -3.146 3.215 -7.265 1.00 0.00 C ATOM 133 CD2 LEU A 314 -2.909 1.759 -9.276 1.00 0.00 C ATOM 0 H LEU A 314 -0.103 0.932 -7.593 1.00 0.00 H new ATOM 0 HA LEU A 314 -0.554 1.914 -10.250 1.00 0.00 H new ATOM 0 HB2 LEU A 314 -0.434 3.446 -7.600 1.00 0.00 H new ATOM 0 HB3 LEU A 314 -1.273 3.957 -9.051 1.00 0.00 H new ATOM 0 HG LEU A 314 -1.904 1.466 -7.401 1.00 0.00 H new ATOM 0 HD11 LEU A 314 -4.027 2.653 -6.954 1.00 0.00 H new ATOM 0 HD12 LEU A 314 -2.634 3.603 -6.385 1.00 0.00 H new ATOM 0 HD13 LEU A 314 -3.452 4.045 -7.902 1.00 0.00 H new ATOM 0 HD21 LEU A 314 -3.791 1.194 -8.974 1.00 0.00 H new ATOM 0 HD22 LEU A 314 -3.211 2.591 -9.913 1.00 0.00 H new ATOM 0 HD23 LEU A 314 -2.232 1.107 -9.828 1.00 0.00 H new ATOM 145 N CYS A 315 2.097 3.066 -8.668 1.00 0.00 N ATOM 146 CA CYS A 315 3.358 3.820 -8.891 1.00 0.00 C ATOM 147 C CYS A 315 4.498 2.847 -9.184 1.00 0.00 C ATOM 148 O CYS A 315 4.991 2.770 -10.291 1.00 0.00 O ATOM 149 CB CYS A 315 3.683 4.648 -7.645 1.00 0.00 C ATOM 150 SG CYS A 315 2.211 5.583 -7.140 1.00 0.00 S ATOM 0 H CYS A 315 1.991 2.666 -7.736 1.00 0.00 H new ATOM 0 HA CYS A 315 3.236 4.487 -9.744 1.00 0.00 H new ATOM 0 HB2 CYS A 315 4.007 3.994 -6.835 1.00 0.00 H new ATOM 0 HB3 CYS A 315 4.507 5.331 -7.853 1.00 0.00 H new ATOM 0 HG CYS A 315 2.053 5.482 -5.854 1.00 0.00 H new ATOM 155 N GLY A 316 4.926 2.111 -8.197 1.00 0.00 N ATOM 156 CA GLY A 316 6.039 1.148 -8.409 1.00 0.00 C ATOM 157 C GLY A 316 7.285 1.645 -7.677 1.00 0.00 C ATOM 158 O GLY A 316 8.318 1.005 -7.677 1.00 0.00 O ATOM 0 H GLY A 316 4.550 2.136 -7.249 1.00 0.00 H new ATOM 0 HA2 GLY A 316 5.756 0.162 -8.041 1.00 0.00 H new ATOM 0 HA3 GLY A 316 6.247 1.043 -9.474 1.00 0.00 H new ATOM 162 N SER A 317 7.194 2.778 -7.042 1.00 0.00 N ATOM 163 CA SER A 317 8.368 3.301 -6.297 1.00 0.00 C ATOM 164 C SER A 317 8.370 2.690 -4.896 1.00 0.00 C ATOM 165 O SER A 317 9.407 2.465 -4.306 1.00 0.00 O ATOM 166 CB SER A 317 8.270 4.825 -6.191 1.00 0.00 C ATOM 167 OG SER A 317 8.186 5.381 -7.497 1.00 0.00 O ATOM 0 H SER A 317 6.359 3.363 -7.007 1.00 0.00 H new ATOM 0 HA SER A 317 9.288 3.038 -6.819 1.00 0.00 H new ATOM 0 HB2 SER A 317 7.393 5.105 -5.607 1.00 0.00 H new ATOM 0 HB3 SER A 317 9.141 5.222 -5.669 1.00 0.00 H new ATOM 0 HG SER A 317 8.121 6.357 -7.434 1.00 0.00 H new ATOM 173 N GLY A 318 7.203 2.408 -4.374 1.00 0.00 N ATOM 174 CA GLY A 318 7.091 1.800 -3.015 1.00 0.00 C ATOM 175 C GLY A 318 8.171 2.355 -2.084 1.00 0.00 C ATOM 176 O GLY A 318 8.538 1.726 -1.110 1.00 0.00 O ATOM 0 H GLY A 318 6.311 2.576 -4.839 1.00 0.00 H new ATOM 0 HA2 GLY A 318 6.105 2.006 -2.599 1.00 0.00 H new ATOM 0 HA3 GLY A 318 7.187 0.717 -3.087 1.00 0.00 H new ATOM 180 N ASN A 319 8.691 3.518 -2.365 1.00 0.00 N ATOM 181 CA ASN A 319 9.744 4.083 -1.487 1.00 0.00 C ATOM 182 C ASN A 319 9.102 4.876 -0.353 1.00 0.00 C ATOM 183 O ASN A 319 9.697 5.067 0.689 1.00 0.00 O ATOM 184 CB ASN A 319 10.637 5.004 -2.312 1.00 0.00 C ATOM 185 CG ASN A 319 9.986 6.385 -2.417 1.00 0.00 C ATOM 186 OD1 ASN A 319 10.227 7.247 -1.596 1.00 0.00 O ATOM 187 ND2 ASN A 319 9.164 6.631 -3.399 1.00 0.00 N ATOM 0 H ASN A 319 8.431 4.097 -3.163 1.00 0.00 H new ATOM 0 HA ASN A 319 10.338 3.274 -1.063 1.00 0.00 H new ATOM 0 HB2 ASN A 319 11.619 5.088 -1.847 1.00 0.00 H new ATOM 0 HB3 ASN A 319 10.789 4.585 -3.307 1.00 0.00 H new ATOM 0 HD21 ASN A 319 8.723 7.548 -3.478 1.00 0.00 H new ATOM 0 HD22 ASN A 319 8.962 5.907 -4.088 1.00 0.00 H new ATOM 194 N ASP A 320 7.895 5.331 -0.537 1.00 0.00 N ATOM 195 CA ASP A 320 7.226 6.104 0.545 1.00 0.00 C ATOM 196 C ASP A 320 6.894 5.151 1.692 1.00 0.00 C ATOM 197 O ASP A 320 5.808 4.613 1.780 1.00 0.00 O ATOM 198 CB ASP A 320 5.946 6.743 0.012 1.00 0.00 C ATOM 199 CG ASP A 320 6.293 7.741 -1.095 1.00 0.00 C ATOM 200 OD1 ASP A 320 7.454 8.103 -1.193 1.00 0.00 O ATOM 201 OD2 ASP A 320 5.394 8.123 -1.825 1.00 0.00 O ATOM 0 H ASP A 320 7.345 5.202 -1.386 1.00 0.00 H new ATOM 0 HA ASP A 320 7.887 6.894 0.900 1.00 0.00 H new ATOM 0 HB2 ASP A 320 5.277 5.974 -0.374 1.00 0.00 H new ATOM 0 HB3 ASP A 320 5.417 7.249 0.819 1.00 0.00 H new ATOM 206 N GLU A 321 7.840 4.933 2.558 1.00 0.00 N ATOM 207 CA GLU A 321 7.628 4.004 3.703 1.00 0.00 C ATOM 208 C GLU A 321 6.374 4.379 4.499 1.00 0.00 C ATOM 209 O GLU A 321 5.673 3.529 5.008 1.00 0.00 O ATOM 210 CB GLU A 321 8.850 4.086 4.620 1.00 0.00 C ATOM 211 CG GLU A 321 8.915 5.469 5.267 1.00 0.00 C ATOM 212 CD GLU A 321 10.209 5.598 6.073 1.00 0.00 C ATOM 213 OE1 GLU A 321 10.919 4.612 6.174 1.00 0.00 O ATOM 214 OE2 GLU A 321 10.468 6.679 6.572 1.00 0.00 O ATOM 0 H GLU A 321 8.764 5.364 2.522 1.00 0.00 H new ATOM 0 HA GLU A 321 7.494 2.993 3.319 1.00 0.00 H new ATOM 0 HB2 GLU A 321 8.792 3.316 5.389 1.00 0.00 H new ATOM 0 HB3 GLU A 321 9.759 3.898 4.049 1.00 0.00 H new ATOM 0 HG2 GLU A 321 8.874 6.243 4.500 1.00 0.00 H new ATOM 0 HG3 GLU A 321 8.053 5.618 5.917 1.00 0.00 H new ATOM 221 N ASP A 322 6.102 5.642 4.643 1.00 0.00 N ATOM 222 CA ASP A 322 4.917 6.059 5.445 1.00 0.00 C ATOM 223 C ASP A 322 3.625 6.029 4.623 1.00 0.00 C ATOM 224 O ASP A 322 2.545 6.040 5.182 1.00 0.00 O ATOM 225 CB ASP A 322 5.141 7.485 5.952 1.00 0.00 C ATOM 226 CG ASP A 322 6.289 7.497 6.963 1.00 0.00 C ATOM 227 OD1 ASP A 322 6.612 6.438 7.476 1.00 0.00 O ATOM 228 OD2 ASP A 322 6.825 8.564 7.209 1.00 0.00 O ATOM 0 H ASP A 322 6.647 6.405 4.242 1.00 0.00 H new ATOM 0 HA ASP A 322 4.808 5.356 6.271 1.00 0.00 H new ATOM 0 HB2 ASP A 322 5.372 8.146 5.117 1.00 0.00 H new ATOM 0 HB3 ASP A 322 4.230 7.864 6.416 1.00 0.00 H new ATOM 233 N ARG A 323 3.702 6.028 3.316 1.00 0.00 N ATOM 234 CA ARG A 323 2.442 6.045 2.513 1.00 0.00 C ATOM 235 C ARG A 323 2.163 4.696 1.852 1.00 0.00 C ATOM 236 O ARG A 323 1.039 4.416 1.498 1.00 0.00 O ATOM 237 CB ARG A 323 2.545 7.125 1.438 1.00 0.00 C ATOM 238 CG ARG A 323 3.015 8.436 2.075 1.00 0.00 C ATOM 239 CD ARG A 323 1.960 8.935 3.065 1.00 0.00 C ATOM 240 NE ARG A 323 2.217 10.368 3.385 1.00 0.00 N ATOM 241 CZ ARG A 323 3.072 10.686 4.318 1.00 0.00 C ATOM 242 NH1 ARG A 323 3.702 9.749 4.972 1.00 0.00 N ATOM 243 NH2 ARG A 323 3.295 11.941 4.599 1.00 0.00 N ATOM 0 H ARG A 323 4.568 6.016 2.777 1.00 0.00 H new ATOM 0 HA ARG A 323 1.616 6.257 3.192 1.00 0.00 H new ATOM 0 HB2 ARG A 323 3.244 6.815 0.661 1.00 0.00 H new ATOM 0 HB3 ARG A 323 1.577 7.268 0.957 1.00 0.00 H new ATOM 0 HG2 ARG A 323 3.965 8.283 2.587 1.00 0.00 H new ATOM 0 HG3 ARG A 323 3.187 9.186 1.303 1.00 0.00 H new ATOM 0 HD2 ARG A 323 0.963 8.819 2.639 1.00 0.00 H new ATOM 0 HD3 ARG A 323 1.989 8.337 3.976 1.00 0.00 H new ATOM 0 HE ARG A 323 1.724 11.101 2.874 1.00 0.00 H new ATOM 0 HH11 ARG A 323 3.526 8.768 4.754 1.00 0.00 H new ATOM 0 HH12 ARG A 323 4.370 9.997 5.701 1.00 0.00 H new ATOM 0 HH21 ARG A 323 2.801 12.673 4.089 1.00 0.00 H new ATOM 0 HH22 ARG A 323 3.963 12.189 5.328 1.00 0.00 H new ATOM 257 N LEU A 324 3.144 3.859 1.653 1.00 0.00 N ATOM 258 CA LEU A 324 2.846 2.566 0.984 1.00 0.00 C ATOM 259 C LEU A 324 2.087 1.644 1.946 1.00 0.00 C ATOM 260 O LEU A 324 2.632 1.167 2.921 1.00 0.00 O ATOM 261 CB LEU A 324 4.159 1.905 0.562 1.00 0.00 C ATOM 262 CG LEU A 324 3.853 0.677 -0.293 1.00 0.00 C ATOM 263 CD1 LEU A 324 3.267 1.123 -1.631 1.00 0.00 C ATOM 264 CD2 LEU A 324 5.136 -0.122 -0.548 1.00 0.00 C ATOM 0 H LEU A 324 4.117 4.010 1.918 1.00 0.00 H new ATOM 0 HA LEU A 324 2.227 2.745 0.105 1.00 0.00 H new ATOM 0 HB2 LEU A 324 4.771 2.611 -0.000 1.00 0.00 H new ATOM 0 HB3 LEU A 324 4.733 1.616 1.442 1.00 0.00 H new ATOM 0 HG LEU A 324 3.137 0.048 0.236 1.00 0.00 H new ATOM 0 HD11 LEU A 324 3.048 0.247 -2.242 1.00 0.00 H new ATOM 0 HD12 LEU A 324 2.348 1.683 -1.457 1.00 0.00 H new ATOM 0 HD13 LEU A 324 3.986 1.757 -2.150 1.00 0.00 H new ATOM 0 HD21 LEU A 324 4.906 -0.995 -1.158 1.00 0.00 H new ATOM 0 HD22 LEU A 324 5.858 0.506 -1.070 1.00 0.00 H new ATOM 0 HD23 LEU A 324 5.558 -0.446 0.403 1.00 0.00 H new ATOM 276 N LEU A 325 0.830 1.378 1.666 1.00 0.00 N ATOM 277 CA LEU A 325 0.041 0.475 2.551 1.00 0.00 C ATOM 278 C LEU A 325 -0.226 -0.822 1.797 1.00 0.00 C ATOM 279 O LEU A 325 -0.642 -0.808 0.656 1.00 0.00 O ATOM 280 CB LEU A 325 -1.310 1.107 2.935 1.00 0.00 C ATOM 281 CG LEU A 325 -1.481 2.483 2.292 1.00 0.00 C ATOM 282 CD1 LEU A 325 -1.928 2.309 0.846 1.00 0.00 C ATOM 283 CD2 LEU A 325 -2.553 3.260 3.047 1.00 0.00 C ATOM 0 H LEU A 325 0.322 1.749 0.863 1.00 0.00 H new ATOM 0 HA LEU A 325 0.610 0.296 3.463 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -2.123 0.452 2.620 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -1.376 1.199 4.019 1.00 0.00 H new ATOM 0 HG LEU A 325 -0.535 3.023 2.327 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -2.051 3.288 0.383 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -1.176 1.741 0.299 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -2.877 1.773 0.820 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -2.679 4.242 2.592 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.496 2.716 3.002 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -2.252 3.378 4.088 1.00 0.00 H new ATOM 295 N LEU A 326 0.007 -1.946 2.411 1.00 0.00 N ATOM 296 CA LEU A 326 -0.242 -3.219 1.699 1.00 0.00 C ATOM 297 C LEU A 326 -1.643 -3.722 2.039 1.00 0.00 C ATOM 298 O LEU A 326 -2.008 -3.821 3.196 1.00 0.00 O ATOM 299 CB LEU A 326 0.787 -4.257 2.146 1.00 0.00 C ATOM 300 CG LEU A 326 2.190 -3.649 2.093 1.00 0.00 C ATOM 301 CD1 LEU A 326 3.225 -4.722 2.439 1.00 0.00 C ATOM 302 CD2 LEU A 326 2.467 -3.112 0.689 1.00 0.00 C ATOM 0 H LEU A 326 0.356 -2.035 3.365 1.00 0.00 H new ATOM 0 HA LEU A 326 -0.160 -3.059 0.624 1.00 0.00 H new ATOM 0 HB2 LEU A 326 0.563 -4.592 3.159 1.00 0.00 H new ATOM 0 HB3 LEU A 326 0.736 -5.135 1.502 1.00 0.00 H new ATOM 0 HG LEU A 326 2.255 -2.832 2.812 1.00 0.00 H new ATOM 0 HD11 LEU A 326 4.225 -4.289 2.401 1.00 0.00 H new ATOM 0 HD12 LEU A 326 3.032 -5.103 3.442 1.00 0.00 H new ATOM 0 HD13 LEU A 326 3.156 -5.539 1.721 1.00 0.00 H new ATOM 0 HD21 LEU A 326 3.467 -2.680 0.655 1.00 0.00 H new ATOM 0 HD22 LEU A 326 2.399 -3.927 -0.032 1.00 0.00 H new ATOM 0 HD23 LEU A 326 1.732 -2.346 0.441 1.00 0.00 H new ATOM 314 N CYS A 327 -2.427 -4.045 1.040 1.00 0.00 N ATOM 315 CA CYS A 327 -3.802 -4.554 1.315 1.00 0.00 C ATOM 316 C CYS A 327 -3.732 -6.070 1.466 1.00 0.00 C ATOM 317 O CYS A 327 -3.287 -6.780 0.583 1.00 0.00 O ATOM 318 CB CYS A 327 -4.736 -4.173 0.166 1.00 0.00 C ATOM 319 SG CYS A 327 -5.727 -5.609 -0.342 1.00 0.00 S ATOM 0 H CYS A 327 -2.175 -3.978 0.054 1.00 0.00 H new ATOM 0 HA CYS A 327 -4.193 -4.112 2.232 1.00 0.00 H new ATOM 0 HB2 CYS A 327 -5.393 -3.360 0.476 1.00 0.00 H new ATOM 0 HB3 CYS A 327 -4.153 -3.807 -0.679 1.00 0.00 H new ATOM 0 HG CYS A 327 -4.963 -6.657 -0.422 1.00 0.00 H new ATOM 324 N ASP A 328 -4.152 -6.557 2.595 1.00 0.00 N ATOM 325 CA ASP A 328 -4.108 -8.022 2.861 1.00 0.00 C ATOM 326 C ASP A 328 -5.218 -8.751 2.102 1.00 0.00 C ATOM 327 O ASP A 328 -5.058 -9.882 1.688 1.00 0.00 O ATOM 328 CB ASP A 328 -4.279 -8.261 4.362 1.00 0.00 C ATOM 329 CG ASP A 328 -3.072 -7.692 5.113 1.00 0.00 C ATOM 330 OD1 ASP A 328 -2.058 -7.457 4.476 1.00 0.00 O ATOM 331 OD2 ASP A 328 -3.184 -7.502 6.312 1.00 0.00 O ATOM 0 H ASP A 328 -4.530 -5.996 3.358 1.00 0.00 H new ATOM 0 HA ASP A 328 -3.148 -8.410 2.521 1.00 0.00 H new ATOM 0 HB2 ASP A 328 -5.195 -7.787 4.714 1.00 0.00 H new ATOM 0 HB3 ASP A 328 -4.375 -9.328 4.562 1.00 0.00 H new ATOM 336 N GLY A 329 -6.352 -8.129 1.941 1.00 0.00 N ATOM 337 CA GLY A 329 -7.472 -8.809 1.238 1.00 0.00 C ATOM 338 C GLY A 329 -7.037 -9.232 -0.164 1.00 0.00 C ATOM 339 O GLY A 329 -7.053 -10.398 -0.502 1.00 0.00 O ATOM 0 H GLY A 329 -6.550 -7.182 2.265 1.00 0.00 H new ATOM 0 HA2 GLY A 329 -7.791 -9.683 1.807 1.00 0.00 H new ATOM 0 HA3 GLY A 329 -8.330 -8.140 1.174 1.00 0.00 H new ATOM 343 N CYS A 330 -6.659 -8.296 -0.985 1.00 0.00 N ATOM 344 CA CYS A 330 -6.233 -8.654 -2.365 1.00 0.00 C ATOM 345 C CYS A 330 -5.083 -7.756 -2.826 1.00 0.00 C ATOM 346 O CYS A 330 -3.969 -8.206 -3.004 1.00 0.00 O ATOM 347 CB CYS A 330 -7.416 -8.515 -3.320 1.00 0.00 C ATOM 348 SG CYS A 330 -8.206 -6.897 -3.138 1.00 0.00 S ATOM 0 H CYS A 330 -6.626 -7.301 -0.762 1.00 0.00 H new ATOM 0 HA CYS A 330 -5.885 -9.687 -2.366 1.00 0.00 H new ATOM 0 HB2 CYS A 330 -7.076 -8.645 -4.348 1.00 0.00 H new ATOM 0 HB3 CYS A 330 -8.143 -9.303 -3.123 1.00 0.00 H new ATOM 0 HG CYS A 330 -9.206 -6.807 -3.963 1.00 0.00 H new ATOM 353 N ASP A 331 -5.346 -6.492 -3.036 1.00 0.00 N ATOM 354 CA ASP A 331 -4.270 -5.570 -3.499 1.00 0.00 C ATOM 355 C ASP A 331 -2.971 -5.888 -2.768 1.00 0.00 C ATOM 356 O ASP A 331 -2.970 -6.325 -1.637 1.00 0.00 O ATOM 357 CB ASP A 331 -4.670 -4.127 -3.199 1.00 0.00 C ATOM 358 CG ASP A 331 -5.251 -3.454 -4.448 1.00 0.00 C ATOM 359 OD1 ASP A 331 -5.484 -4.146 -5.426 1.00 0.00 O ATOM 360 OD2 ASP A 331 -5.464 -2.254 -4.400 1.00 0.00 O ATOM 0 H ASP A 331 -6.261 -6.060 -2.906 1.00 0.00 H new ATOM 0 HA ASP A 331 -4.127 -5.698 -4.572 1.00 0.00 H new ATOM 0 HB2 ASP A 331 -5.405 -4.108 -2.395 1.00 0.00 H new ATOM 0 HB3 ASP A 331 -3.801 -3.569 -2.850 1.00 0.00 H new ATOM 365 N ASP A 332 -1.866 -5.690 -3.421 1.00 0.00 N ATOM 366 CA ASP A 332 -0.561 -5.995 -2.793 1.00 0.00 C ATOM 367 C ASP A 332 0.025 -4.742 -2.151 1.00 0.00 C ATOM 368 O ASP A 332 0.153 -4.659 -0.946 1.00 0.00 O ATOM 369 CB ASP A 332 0.392 -6.500 -3.871 1.00 0.00 C ATOM 370 CG ASP A 332 -0.019 -7.909 -4.301 1.00 0.00 C ATOM 371 OD1 ASP A 332 -0.884 -8.476 -3.655 1.00 0.00 O ATOM 372 OD2 ASP A 332 0.540 -8.399 -5.269 1.00 0.00 O ATOM 0 H ASP A 332 -1.812 -5.326 -4.372 1.00 0.00 H new ATOM 0 HA ASP A 332 -0.700 -6.752 -2.021 1.00 0.00 H new ATOM 0 HB2 ASP A 332 0.375 -5.828 -4.729 1.00 0.00 H new ATOM 0 HB3 ASP A 332 1.414 -6.508 -3.492 1.00 0.00 H new ATOM 377 N SER A 333 0.379 -3.764 -2.943 1.00 0.00 N ATOM 378 CA SER A 333 0.962 -2.524 -2.365 1.00 0.00 C ATOM 379 C SER A 333 0.369 -1.305 -3.050 1.00 0.00 C ATOM 380 O SER A 333 0.146 -1.290 -4.244 1.00 0.00 O ATOM 381 CB SER A 333 2.473 -2.526 -2.555 1.00 0.00 C ATOM 382 OG SER A 333 3.040 -1.462 -1.808 1.00 0.00 O ATOM 0 H SER A 333 0.289 -3.772 -3.959 1.00 0.00 H new ATOM 0 HA SER A 333 0.731 -2.488 -1.300 1.00 0.00 H new ATOM 0 HB2 SER A 333 2.891 -3.478 -2.228 1.00 0.00 H new ATOM 0 HB3 SER A 333 2.719 -2.416 -3.611 1.00 0.00 H new ATOM 0 HG SER A 333 2.330 -0.982 -1.332 1.00 0.00 H new ATOM 388 N TYR A 334 0.096 -0.288 -2.289 1.00 0.00 N ATOM 389 CA TYR A 334 -0.495 0.944 -2.864 1.00 0.00 C ATOM 390 C TYR A 334 -0.157 2.128 -1.961 1.00 0.00 C ATOM 391 O TYR A 334 0.131 1.947 -0.797 1.00 0.00 O ATOM 392 CB TYR A 334 -2.019 0.779 -2.913 1.00 0.00 C ATOM 393 CG TYR A 334 -2.407 -0.159 -4.030 1.00 0.00 C ATOM 394 CD1 TYR A 334 -2.337 -1.548 -3.852 1.00 0.00 C ATOM 395 CD2 TYR A 334 -2.834 0.369 -5.249 1.00 0.00 C ATOM 396 CE1 TYR A 334 -2.690 -2.407 -4.902 1.00 0.00 C ATOM 397 CE2 TYR A 334 -3.189 -0.489 -6.299 1.00 0.00 C ATOM 398 CZ TYR A 334 -3.114 -1.876 -6.126 1.00 0.00 C ATOM 399 OH TYR A 334 -3.465 -2.720 -7.159 1.00 0.00 O ATOM 0 H TYR A 334 0.259 -0.258 -1.283 1.00 0.00 H new ATOM 0 HA TYR A 334 -0.100 1.116 -3.865 1.00 0.00 H new ATOM 0 HB2 TYR A 334 -2.381 0.391 -1.961 1.00 0.00 H new ATOM 0 HB3 TYR A 334 -2.492 1.749 -3.062 1.00 0.00 H new ATOM 0 HD1 TYR A 334 -2.011 -1.956 -2.906 1.00 0.00 H new ATOM 0 HD2 TYR A 334 -2.891 1.439 -5.383 1.00 0.00 H new ATOM 0 HE1 TYR A 334 -2.635 -3.477 -4.767 1.00 0.00 H new ATOM 0 HE2 TYR A 334 -3.521 -0.080 -7.242 1.00 0.00 H new ATOM 0 HH TYR A 334 -4.159 -3.341 -6.853 1.00 0.00 H new ATOM 409 N HIS A 335 -0.227 3.337 -2.459 1.00 0.00 N ATOM 410 CA HIS A 335 0.032 4.502 -1.573 1.00 0.00 C ATOM 411 C HIS A 335 -1.303 5.149 -1.238 1.00 0.00 C ATOM 412 O HIS A 335 -2.233 5.122 -2.020 1.00 0.00 O ATOM 413 CB HIS A 335 0.906 5.557 -2.236 1.00 0.00 C ATOM 414 CG HIS A 335 2.266 5.009 -2.503 1.00 0.00 C ATOM 415 ND1 HIS A 335 2.696 4.708 -3.783 1.00 0.00 N ATOM 416 CD2 HIS A 335 3.319 4.730 -1.668 1.00 0.00 C ATOM 417 CE1 HIS A 335 3.969 4.271 -3.680 1.00 0.00 C ATOM 418 NE2 HIS A 335 4.389 4.266 -2.416 1.00 0.00 N ATOM 0 H HIS A 335 -0.450 3.562 -3.429 1.00 0.00 H new ATOM 0 HA HIS A 335 0.553 4.137 -0.688 1.00 0.00 H new ATOM 0 HB2 HIS A 335 0.448 5.884 -3.170 1.00 0.00 H new ATOM 0 HB3 HIS A 335 0.980 6.434 -1.593 1.00 0.00 H new ATOM 0 HD2 HIS A 335 3.314 4.853 -0.595 1.00 0.00 H new ATOM 0 HE1 HIS A 335 4.573 3.963 -4.520 1.00 0.00 H new ATOM 0 HE2 HIS A 335 5.306 3.981 -2.071 1.00 0.00 H new ATOM 426 N THR A 336 -1.407 5.735 -0.089 1.00 0.00 N ATOM 427 CA THR A 336 -2.682 6.387 0.292 1.00 0.00 C ATOM 428 C THR A 336 -3.056 7.444 -0.755 1.00 0.00 C ATOM 429 O THR A 336 -4.218 7.709 -0.984 1.00 0.00 O ATOM 430 CB THR A 336 -2.507 7.057 1.655 1.00 0.00 C ATOM 431 OG1 THR A 336 -3.538 8.009 1.852 1.00 0.00 O ATOM 432 CG2 THR A 336 -1.151 7.755 1.712 1.00 0.00 C ATOM 0 H THR A 336 -0.663 5.792 0.607 1.00 0.00 H new ATOM 0 HA THR A 336 -3.475 5.641 0.344 1.00 0.00 H new ATOM 0 HB THR A 336 -2.558 6.300 2.438 1.00 0.00 H new ATOM 0 HG1 THR A 336 -3.171 8.801 2.299 1.00 0.00 H new ATOM 0 HG21 THR A 336 -1.028 8.232 2.684 1.00 0.00 H new ATOM 0 HG22 THR A 336 -0.358 7.022 1.565 1.00 0.00 H new ATOM 0 HG23 THR A 336 -1.097 8.510 0.928 1.00 0.00 H new ATOM 440 N PHE A 337 -2.088 8.071 -1.375 1.00 0.00 N ATOM 441 CA PHE A 337 -2.413 9.129 -2.374 1.00 0.00 C ATOM 442 C PHE A 337 -2.785 8.553 -3.750 1.00 0.00 C ATOM 443 O PHE A 337 -3.541 9.164 -4.478 1.00 0.00 O ATOM 444 CB PHE A 337 -1.230 10.092 -2.517 1.00 0.00 C ATOM 445 CG PHE A 337 0.068 9.332 -2.650 1.00 0.00 C ATOM 446 CD1 PHE A 337 0.388 8.689 -3.851 1.00 0.00 C ATOM 447 CD2 PHE A 337 0.965 9.290 -1.573 1.00 0.00 C ATOM 448 CE1 PHE A 337 1.603 8.001 -3.975 1.00 0.00 C ATOM 449 CE2 PHE A 337 2.178 8.603 -1.696 1.00 0.00 C ATOM 450 CZ PHE A 337 2.497 7.958 -2.896 1.00 0.00 C ATOM 0 H PHE A 337 -1.093 7.896 -1.233 1.00 0.00 H new ATOM 0 HA PHE A 337 -3.288 9.662 -2.002 1.00 0.00 H new ATOM 0 HB2 PHE A 337 -1.376 10.727 -3.391 1.00 0.00 H new ATOM 0 HB3 PHE A 337 -1.184 10.750 -1.649 1.00 0.00 H new ATOM 0 HD1 PHE A 337 -0.301 8.723 -4.682 1.00 0.00 H new ATOM 0 HD2 PHE A 337 0.719 9.789 -0.647 1.00 0.00 H new ATOM 0 HE1 PHE A 337 1.850 7.504 -4.902 1.00 0.00 H new ATOM 0 HE2 PHE A 337 2.867 8.571 -0.865 1.00 0.00 H new ATOM 0 HZ PHE A 337 3.432 7.427 -2.991 1.00 0.00 H new ATOM 460 N CYS A 338 -2.279 7.412 -4.140 1.00 0.00 N ATOM 461 CA CYS A 338 -2.653 6.890 -5.487 1.00 0.00 C ATOM 462 C CYS A 338 -3.913 6.028 -5.386 1.00 0.00 C ATOM 463 O CYS A 338 -4.398 5.505 -6.370 1.00 0.00 O ATOM 464 CB CYS A 338 -1.499 6.080 -6.085 1.00 0.00 C ATOM 465 SG CYS A 338 -0.924 4.838 -4.910 1.00 0.00 S ATOM 0 H CYS A 338 -1.638 6.831 -3.599 1.00 0.00 H new ATOM 0 HA CYS A 338 -2.858 7.735 -6.145 1.00 0.00 H new ATOM 0 HB2 CYS A 338 -1.826 5.595 -7.005 1.00 0.00 H new ATOM 0 HB3 CYS A 338 -0.678 6.746 -6.350 1.00 0.00 H new ATOM 0 HG CYS A 338 -0.124 4.008 -5.512 1.00 0.00 H new ATOM 470 N LEU A 339 -4.450 5.876 -4.207 1.00 0.00 N ATOM 471 CA LEU A 339 -5.680 5.047 -4.047 1.00 0.00 C ATOM 472 C LEU A 339 -6.930 5.913 -4.244 1.00 0.00 C ATOM 473 O LEU A 339 -7.352 6.189 -5.349 1.00 0.00 O ATOM 474 CB LEU A 339 -5.692 4.450 -2.638 1.00 0.00 C ATOM 475 CG LEU A 339 -4.987 3.103 -2.666 1.00 0.00 C ATOM 476 CD1 LEU A 339 -4.344 2.841 -1.308 1.00 0.00 C ATOM 477 CD2 LEU A 339 -6.006 2.008 -2.965 1.00 0.00 C ATOM 0 H LEU A 339 -4.091 6.290 -3.347 1.00 0.00 H new ATOM 0 HA LEU A 339 -5.682 4.252 -4.793 1.00 0.00 H new ATOM 0 HB2 LEU A 339 -5.193 5.122 -1.940 1.00 0.00 H new ATOM 0 HB3 LEU A 339 -6.717 4.331 -2.288 1.00 0.00 H new ATOM 0 HG LEU A 339 -4.218 3.107 -3.438 1.00 0.00 H new ATOM 0 HD11 LEU A 339 -3.838 1.876 -1.325 1.00 0.00 H new ATOM 0 HD12 LEU A 339 -3.620 3.626 -1.091 1.00 0.00 H new ATOM 0 HD13 LEU A 339 -5.114 2.833 -0.536 1.00 0.00 H new ATOM 0 HD21 LEU A 339 -5.505 1.040 -2.986 1.00 0.00 H new ATOM 0 HD22 LEU A 339 -6.772 2.003 -2.190 1.00 0.00 H new ATOM 0 HD23 LEU A 339 -6.470 2.197 -3.933 1.00 0.00 H new ATOM 489 N ILE A 340 -7.505 6.344 -3.162 1.00 0.00 N ATOM 490 CA ILE A 340 -8.718 7.203 -3.205 1.00 0.00 C ATOM 491 C ILE A 340 -8.350 8.458 -2.416 1.00 0.00 C ATOM 492 O ILE A 340 -7.279 8.480 -1.847 1.00 0.00 O ATOM 493 CB ILE A 340 -9.872 6.435 -2.536 1.00 0.00 C ATOM 494 CG1 ILE A 340 -10.002 6.869 -1.073 1.00 0.00 C ATOM 495 CG2 ILE A 340 -9.570 4.935 -2.581 1.00 0.00 C ATOM 496 CD1 ILE A 340 -10.949 5.915 -0.342 1.00 0.00 C ATOM 0 H ILE A 340 -7.175 6.131 -2.221 1.00 0.00 H new ATOM 0 HA ILE A 340 -9.034 7.466 -4.215 1.00 0.00 H new ATOM 0 HB ILE A 340 -10.801 6.648 -3.065 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -9.023 6.866 -0.593 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -10.381 7.889 -1.017 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -10.384 4.386 -2.108 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -9.470 4.615 -3.618 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.640 4.735 -2.049 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -11.043 6.222 0.700 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -11.930 5.940 -0.817 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -10.550 4.901 -0.387 1.00 0.00 H new ATOM 508 N PRO A 341 -9.175 9.492 -2.354 1.00 0.00 N ATOM 509 CA PRO A 341 -8.832 10.709 -1.585 1.00 0.00 C ATOM 510 C PRO A 341 -7.821 10.357 -0.481 1.00 0.00 C ATOM 511 O PRO A 341 -8.126 9.583 0.405 1.00 0.00 O ATOM 512 CB PRO A 341 -10.190 11.114 -1.022 1.00 0.00 C ATOM 513 CG PRO A 341 -11.185 10.697 -2.073 1.00 0.00 C ATOM 514 CD PRO A 341 -10.495 9.655 -2.979 1.00 0.00 C ATOM 0 HA PRO A 341 -8.361 11.506 -2.160 1.00 0.00 H new ATOM 0 HB2 PRO A 341 -10.388 10.618 -0.072 1.00 0.00 H new ATOM 0 HB3 PRO A 341 -10.237 12.187 -0.837 1.00 0.00 H new ATOM 0 HG2 PRO A 341 -12.076 10.272 -1.610 1.00 0.00 H new ATOM 0 HG3 PRO A 341 -11.509 11.558 -2.657 1.00 0.00 H new ATOM 0 HD2 PRO A 341 -11.047 8.716 -3.006 1.00 0.00 H new ATOM 0 HD3 PRO A 341 -10.413 10.006 -4.008 1.00 0.00 H new ATOM 522 N PRO A 342 -6.599 10.833 -0.577 1.00 0.00 N ATOM 523 CA PRO A 342 -5.532 10.457 0.378 1.00 0.00 C ATOM 524 C PRO A 342 -6.036 10.189 1.793 1.00 0.00 C ATOM 525 O PRO A 342 -6.785 10.953 2.368 1.00 0.00 O ATOM 526 CB PRO A 342 -4.585 11.648 0.337 1.00 0.00 C ATOM 527 CG PRO A 342 -4.720 12.213 -1.042 1.00 0.00 C ATOM 528 CD PRO A 342 -6.092 11.786 -1.581 1.00 0.00 C ATOM 0 HA PRO A 342 -5.062 9.514 0.098 1.00 0.00 H new ATOM 0 HB2 PRO A 342 -4.850 12.387 1.093 1.00 0.00 H new ATOM 0 HB3 PRO A 342 -3.558 11.341 0.538 1.00 0.00 H new ATOM 0 HG2 PRO A 342 -4.637 13.300 -1.021 1.00 0.00 H new ATOM 0 HG3 PRO A 342 -3.923 11.845 -1.687 1.00 0.00 H new ATOM 0 HD2 PRO A 342 -6.760 12.641 -1.691 1.00 0.00 H new ATOM 0 HD3 PRO A 342 -6.006 11.321 -2.563 1.00 0.00 H new ATOM 536 N LEU A 343 -5.612 9.086 2.347 1.00 0.00 N ATOM 537 CA LEU A 343 -6.028 8.708 3.721 1.00 0.00 C ATOM 538 C LEU A 343 -5.237 9.543 4.727 1.00 0.00 C ATOM 539 O LEU A 343 -4.179 10.056 4.422 1.00 0.00 O ATOM 540 CB LEU A 343 -5.719 7.226 3.931 1.00 0.00 C ATOM 541 CG LEU A 343 -6.154 6.440 2.691 1.00 0.00 C ATOM 542 CD1 LEU A 343 -5.961 4.942 2.932 1.00 0.00 C ATOM 543 CD2 LEU A 343 -7.628 6.725 2.394 1.00 0.00 C ATOM 0 H LEU A 343 -4.984 8.422 1.895 1.00 0.00 H new ATOM 0 HA LEU A 343 -7.094 8.888 3.859 1.00 0.00 H new ATOM 0 HB2 LEU A 343 -4.653 7.086 4.109 1.00 0.00 H new ATOM 0 HB3 LEU A 343 -6.241 6.855 4.813 1.00 0.00 H new ATOM 0 HG LEU A 343 -5.546 6.748 1.840 1.00 0.00 H new ATOM 0 HD11 LEU A 343 -6.272 4.388 2.046 1.00 0.00 H new ATOM 0 HD12 LEU A 343 -4.910 4.739 3.136 1.00 0.00 H new ATOM 0 HD13 LEU A 343 -6.563 4.630 3.785 1.00 0.00 H new ATOM 0 HD21 LEU A 343 -7.936 6.165 1.511 1.00 0.00 H new ATOM 0 HD22 LEU A 343 -8.236 6.422 3.246 1.00 0.00 H new ATOM 0 HD23 LEU A 343 -7.763 7.791 2.213 1.00 0.00 H new ATOM 555 N HIS A 344 -5.735 9.690 5.923 1.00 0.00 N ATOM 556 CA HIS A 344 -4.995 10.499 6.929 1.00 0.00 C ATOM 557 C HIS A 344 -3.637 9.855 7.199 1.00 0.00 C ATOM 558 O HIS A 344 -2.629 10.525 7.291 1.00 0.00 O ATOM 559 CB HIS A 344 -5.794 10.562 8.231 1.00 0.00 C ATOM 560 CG HIS A 344 -4.936 11.163 9.307 1.00 0.00 C ATOM 561 ND1 HIS A 344 -4.037 12.190 9.048 1.00 0.00 N ATOM 562 CD2 HIS A 344 -4.814 10.888 10.647 1.00 0.00 C ATOM 563 CE1 HIS A 344 -3.418 12.489 10.204 1.00 0.00 C ATOM 564 NE2 HIS A 344 -3.857 11.727 11.208 1.00 0.00 N ATOM 0 H HIS A 344 -6.615 9.288 6.245 1.00 0.00 H new ATOM 0 HA HIS A 344 -4.852 11.509 6.544 1.00 0.00 H new ATOM 0 HB2 HIS A 344 -6.695 11.160 8.091 1.00 0.00 H new ATOM 0 HB3 HIS A 344 -6.117 9.563 8.522 1.00 0.00 H new ATOM 0 HD2 HIS A 344 -5.375 10.136 11.183 1.00 0.00 H new ATOM 0 HE1 HIS A 344 -2.660 13.251 10.307 1.00 0.00 H new ATOM 0 HE2 HIS A 344 -3.554 11.754 12.182 1.00 0.00 H new ATOM 573 N ASP A 345 -3.601 8.561 7.318 1.00 0.00 N ATOM 574 CA ASP A 345 -2.304 7.877 7.573 1.00 0.00 C ATOM 575 C ASP A 345 -2.428 6.396 7.220 1.00 0.00 C ATOM 576 O ASP A 345 -3.489 5.917 6.877 1.00 0.00 O ATOM 577 CB ASP A 345 -1.921 8.018 9.046 1.00 0.00 C ATOM 578 CG ASP A 345 -0.431 7.719 9.217 1.00 0.00 C ATOM 579 OD1 ASP A 345 0.231 7.514 8.213 1.00 0.00 O ATOM 580 OD2 ASP A 345 0.022 7.697 10.350 1.00 0.00 O ATOM 0 H ASP A 345 -4.412 7.946 7.250 1.00 0.00 H new ATOM 0 HA ASP A 345 -1.532 8.336 6.956 1.00 0.00 H new ATOM 0 HB2 ASP A 345 -2.143 9.026 9.395 1.00 0.00 H new ATOM 0 HB3 ASP A 345 -2.512 7.333 9.654 1.00 0.00 H new ATOM 585 N VAL A 346 -1.347 5.670 7.298 1.00 0.00 N ATOM 586 CA VAL A 346 -1.389 4.219 6.964 1.00 0.00 C ATOM 587 C VAL A 346 -2.075 3.436 8.101 1.00 0.00 C ATOM 588 O VAL A 346 -1.564 3.377 9.202 1.00 0.00 O ATOM 589 CB VAL A 346 0.043 3.710 6.803 1.00 0.00 C ATOM 590 CG1 VAL A 346 0.577 4.107 5.426 1.00 0.00 C ATOM 591 CG2 VAL A 346 0.929 4.325 7.889 1.00 0.00 C ATOM 0 H VAL A 346 -0.432 6.022 7.580 1.00 0.00 H new ATOM 0 HA VAL A 346 -1.950 4.075 6.041 1.00 0.00 H new ATOM 0 HB VAL A 346 0.053 2.624 6.896 1.00 0.00 H new ATOM 0 HG11 VAL A 346 1.598 3.743 5.313 1.00 0.00 H new ATOM 0 HG12 VAL A 346 -0.052 3.668 4.651 1.00 0.00 H new ATOM 0 HG13 VAL A 346 0.566 5.193 5.331 1.00 0.00 H new ATOM 0 HG21 VAL A 346 1.950 3.962 7.774 1.00 0.00 H new ATOM 0 HG22 VAL A 346 0.917 5.411 7.796 1.00 0.00 H new ATOM 0 HG23 VAL A 346 0.551 4.041 8.871 1.00 0.00 H new ATOM 601 N PRO A 347 -3.217 2.825 7.847 1.00 0.00 N ATOM 602 CA PRO A 347 -3.948 2.031 8.884 1.00 0.00 C ATOM 603 C PRO A 347 -3.031 1.054 9.635 1.00 0.00 C ATOM 604 O PRO A 347 -1.980 0.679 9.156 1.00 0.00 O ATOM 605 CB PRO A 347 -4.993 1.264 8.081 1.00 0.00 C ATOM 606 CG PRO A 347 -5.250 2.099 6.873 1.00 0.00 C ATOM 607 CD PRO A 347 -3.944 2.825 6.562 1.00 0.00 C ATOM 0 HA PRO A 347 -4.371 2.674 9.656 1.00 0.00 H new ATOM 0 HB2 PRO A 347 -4.629 0.274 7.805 1.00 0.00 H new ATOM 0 HB3 PRO A 347 -5.905 1.118 8.660 1.00 0.00 H new ATOM 0 HG2 PRO A 347 -5.559 1.479 6.031 1.00 0.00 H new ATOM 0 HG3 PRO A 347 -6.055 2.810 7.057 1.00 0.00 H new ATOM 0 HD2 PRO A 347 -3.378 2.312 5.784 1.00 0.00 H new ATOM 0 HD3 PRO A 347 -4.127 3.839 6.207 1.00 0.00 H new ATOM 615 N LYS A 348 -3.423 0.655 10.817 1.00 0.00 N ATOM 616 CA LYS A 348 -2.582 -0.272 11.626 1.00 0.00 C ATOM 617 C LYS A 348 -2.774 -1.731 11.191 1.00 0.00 C ATOM 618 O LYS A 348 -2.547 -2.642 11.962 1.00 0.00 O ATOM 619 CB LYS A 348 -2.972 -0.133 13.097 1.00 0.00 C ATOM 620 CG LYS A 348 -2.658 1.285 13.577 1.00 0.00 C ATOM 621 CD LYS A 348 -2.940 1.392 15.076 1.00 0.00 C ATOM 622 CE LYS A 348 -2.738 2.838 15.534 1.00 0.00 C ATOM 623 NZ LYS A 348 -1.293 3.190 15.440 1.00 0.00 N ATOM 0 H LYS A 348 -4.298 0.935 11.259 1.00 0.00 H new ATOM 0 HA LYS A 348 -1.535 -0.008 11.475 1.00 0.00 H new ATOM 0 HB2 LYS A 348 -4.034 -0.344 13.224 1.00 0.00 H new ATOM 0 HB3 LYS A 348 -2.428 -0.861 13.699 1.00 0.00 H new ATOM 0 HG2 LYS A 348 -1.614 1.526 13.375 1.00 0.00 H new ATOM 0 HG3 LYS A 348 -3.264 2.008 13.030 1.00 0.00 H new ATOM 0 HD2 LYS A 348 -3.960 1.072 15.288 1.00 0.00 H new ATOM 0 HD3 LYS A 348 -2.276 0.728 15.630 1.00 0.00 H new ATOM 0 HE2 LYS A 348 -3.329 3.513 14.915 1.00 0.00 H new ATOM 0 HE3 LYS A 348 -3.087 2.958 16.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 348 -1.115 4.071 15.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 348 -0.722 2.423 15.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 348 -1.032 3.322 14.442 1.00 0.00 H new ATOM 637 N GLY A 349 -3.173 -1.968 9.970 1.00 0.00 N ATOM 638 CA GLY A 349 -3.355 -3.379 9.507 1.00 0.00 C ATOM 639 C GLY A 349 -4.845 -3.733 9.421 1.00 0.00 C ATOM 640 O GLY A 349 -5.208 -4.773 8.914 1.00 0.00 O ATOM 0 H GLY A 349 -3.380 -1.251 9.275 1.00 0.00 H new ATOM 0 HA2 GLY A 349 -2.888 -3.510 8.531 1.00 0.00 H new ATOM 0 HA3 GLY A 349 -2.853 -4.060 10.194 1.00 0.00 H new ATOM 644 N ASP A 350 -5.709 -2.890 9.915 1.00 0.00 N ATOM 645 CA ASP A 350 -7.168 -3.203 9.862 1.00 0.00 C ATOM 646 C ASP A 350 -7.822 -2.489 8.675 1.00 0.00 C ATOM 647 O ASP A 350 -8.825 -1.817 8.823 1.00 0.00 O ATOM 648 CB ASP A 350 -7.833 -2.741 11.160 1.00 0.00 C ATOM 649 CG ASP A 350 -7.306 -3.577 12.329 1.00 0.00 C ATOM 650 OD1 ASP A 350 -6.678 -4.591 12.071 1.00 0.00 O ATOM 651 OD2 ASP A 350 -7.542 -3.188 13.462 1.00 0.00 O ATOM 0 H ASP A 350 -5.471 -2.000 10.352 1.00 0.00 H new ATOM 0 HA ASP A 350 -7.295 -4.279 9.742 1.00 0.00 H new ATOM 0 HB2 ASP A 350 -7.625 -1.685 11.332 1.00 0.00 H new ATOM 0 HB3 ASP A 350 -8.915 -2.845 11.084 1.00 0.00 H new ATOM 656 N TRP A 351 -7.268 -2.620 7.499 1.00 0.00 N ATOM 657 CA TRP A 351 -7.870 -1.936 6.317 1.00 0.00 C ATOM 658 C TRP A 351 -7.629 -2.756 5.055 1.00 0.00 C ATOM 659 O TRP A 351 -6.796 -3.641 5.020 1.00 0.00 O ATOM 660 CB TRP A 351 -7.220 -0.566 6.160 1.00 0.00 C ATOM 661 CG TRP A 351 -7.221 -0.141 4.723 1.00 0.00 C ATOM 662 CD1 TRP A 351 -8.136 0.669 4.146 1.00 0.00 C ATOM 663 CD2 TRP A 351 -6.258 -0.473 3.685 1.00 0.00 C ATOM 664 NE1 TRP A 351 -7.792 0.856 2.816 1.00 0.00 N ATOM 665 CE2 TRP A 351 -6.639 0.169 2.486 1.00 0.00 C ATOM 666 CE3 TRP A 351 -5.103 -1.264 3.672 1.00 0.00 C ATOM 667 CZ2 TRP A 351 -5.889 0.030 1.313 1.00 0.00 C ATOM 668 CZ3 TRP A 351 -4.348 -1.408 2.498 1.00 0.00 C ATOM 669 CH2 TRP A 351 -4.740 -0.760 1.323 1.00 0.00 C ATOM 0 H TRP A 351 -6.429 -3.168 7.306 1.00 0.00 H new ATOM 0 HA TRP A 351 -8.944 -1.830 6.468 1.00 0.00 H new ATOM 0 HB2 TRP A 351 -7.756 0.168 6.762 1.00 0.00 H new ATOM 0 HB3 TRP A 351 -6.197 -0.598 6.534 1.00 0.00 H new ATOM 0 HD1 TRP A 351 -8.994 1.100 4.640 1.00 0.00 H new ATOM 0 HE1 TRP A 351 -8.324 1.430 2.162 1.00 0.00 H new ATOM 0 HE3 TRP A 351 -4.790 -1.768 4.574 1.00 0.00 H new ATOM 0 HZ2 TRP A 351 -6.198 0.531 0.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 351 -3.460 -2.022 2.502 1.00 0.00 H new ATOM 0 HH2 TRP A 351 -4.153 -0.871 0.423 1.00 0.00 H new ATOM 680 N ARG A 352 -8.347 -2.458 4.012 1.00 0.00 N ATOM 681 CA ARG A 352 -8.166 -3.198 2.739 1.00 0.00 C ATOM 682 C ARG A 352 -8.378 -2.223 1.582 1.00 0.00 C ATOM 683 O ARG A 352 -8.921 -1.151 1.760 1.00 0.00 O ATOM 684 CB ARG A 352 -9.184 -4.336 2.656 1.00 0.00 C ATOM 685 CG ARG A 352 -9.588 -4.767 4.065 1.00 0.00 C ATOM 686 CD ARG A 352 -10.556 -5.946 3.975 1.00 0.00 C ATOM 687 NE ARG A 352 -9.802 -7.186 3.638 1.00 0.00 N ATOM 688 CZ ARG A 352 -9.207 -7.863 4.582 1.00 0.00 C ATOM 689 NH1 ARG A 352 -9.270 -7.451 5.818 1.00 0.00 N ATOM 690 NH2 ARG A 352 -8.551 -8.952 4.289 1.00 0.00 N ATOM 0 H ARG A 352 -9.058 -1.727 3.988 1.00 0.00 H new ATOM 0 HA ARG A 352 -7.164 -3.623 2.689 1.00 0.00 H new ATOM 0 HB2 ARG A 352 -10.062 -4.011 2.098 1.00 0.00 H new ATOM 0 HB3 ARG A 352 -8.757 -5.180 2.115 1.00 0.00 H new ATOM 0 HG2 ARG A 352 -8.705 -5.050 4.638 1.00 0.00 H new ATOM 0 HG3 ARG A 352 -10.057 -3.936 4.591 1.00 0.00 H new ATOM 0 HD2 ARG A 352 -11.080 -6.073 4.922 1.00 0.00 H new ATOM 0 HD3 ARG A 352 -11.313 -5.751 3.216 1.00 0.00 H new ATOM 0 HE ARG A 352 -9.751 -7.505 2.671 1.00 0.00 H new ATOM 0 HH11 ARG A 352 -9.784 -6.600 6.046 1.00 0.00 H new ATOM 0 HH12 ARG A 352 -8.805 -7.980 6.556 1.00 0.00 H new ATOM 0 HH21 ARG A 352 -8.503 -9.274 3.322 1.00 0.00 H new ATOM 0 HH22 ARG A 352 -8.086 -9.481 5.027 1.00 0.00 H new ATOM 704 N CYS A 353 -7.950 -2.568 0.401 1.00 0.00 N ATOM 705 CA CYS A 353 -8.128 -1.636 -0.746 1.00 0.00 C ATOM 706 C CYS A 353 -9.560 -1.768 -1.289 1.00 0.00 C ATOM 707 O CYS A 353 -10.312 -2.611 -0.847 1.00 0.00 O ATOM 708 CB CYS A 353 -7.107 -1.981 -1.824 1.00 0.00 C ATOM 709 SG CYS A 353 -7.758 -3.303 -2.865 1.00 0.00 S ATOM 0 H CYS A 353 -7.487 -3.450 0.181 1.00 0.00 H new ATOM 0 HA CYS A 353 -7.972 -0.605 -0.428 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -6.889 -1.101 -2.429 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -6.169 -2.293 -1.365 1.00 0.00 H new ATOM 0 HG CYS A 353 -7.556 -4.450 -2.287 1.00 0.00 H new ATOM 714 N PRO A 354 -9.954 -0.932 -2.222 1.00 0.00 N ATOM 715 CA PRO A 354 -11.337 -0.970 -2.784 1.00 0.00 C ATOM 716 C PRO A 354 -11.644 -2.288 -3.500 1.00 0.00 C ATOM 717 O PRO A 354 -12.771 -2.740 -3.534 1.00 0.00 O ATOM 718 CB PRO A 354 -11.377 0.202 -3.775 1.00 0.00 C ATOM 719 CG PRO A 354 -10.205 1.062 -3.429 1.00 0.00 C ATOM 720 CD PRO A 354 -9.149 0.124 -2.859 1.00 0.00 C ATOM 0 HA PRO A 354 -12.086 -0.893 -1.996 1.00 0.00 H new ATOM 0 HB2 PRO A 354 -11.313 -0.152 -4.804 1.00 0.00 H new ATOM 0 HB3 PRO A 354 -12.310 0.758 -3.687 1.00 0.00 H new ATOM 0 HG2 PRO A 354 -9.830 1.583 -4.310 1.00 0.00 H new ATOM 0 HG3 PRO A 354 -10.482 1.825 -2.702 1.00 0.00 H new ATOM 0 HD2 PRO A 354 -8.502 -0.277 -3.639 1.00 0.00 H new ATOM 0 HD3 PRO A 354 -8.505 0.630 -2.140 1.00 0.00 H new ATOM 823 N ALA B 363 -3.886 -1.830 7.356 1.00 0.00 N ATOM 824 CA ALA B 363 -2.852 -1.823 6.285 1.00 0.00 C ATOM 825 C ALA B 363 -1.476 -2.024 6.903 1.00 0.00 C ATOM 826 O ALA B 363 -1.274 -1.811 8.081 1.00 0.00 O ATOM 827 CB ALA B 363 -2.879 -0.483 5.549 1.00 0.00 C ATOM 0 HA ALA B 363 -3.061 -2.630 5.582 1.00 0.00 H new ATOM 0 HB1 ALA B 363 -2.121 -0.483 4.766 1.00 0.00 H new ATOM 0 HB2 ALA B 363 -3.862 -0.333 5.102 1.00 0.00 H new ATOM 0 HB3 ALA B 363 -2.674 0.323 6.253 1.00 0.00 H new ATOM 835 N ARG B 364 -0.530 -2.436 6.108 1.00 0.00 N ATOM 836 CA ARG B 364 0.845 -2.656 6.630 1.00 0.00 C ATOM 837 C ARG B 364 1.804 -1.698 5.921 1.00 0.00 C ATOM 838 O ARG B 364 1.693 -1.453 4.736 1.00 0.00 O ATOM 839 CB ARG B 364 1.228 -4.111 6.370 1.00 0.00 C ATOM 840 CG ARG B 364 0.334 -5.007 7.231 1.00 0.00 C ATOM 841 CD ARG B 364 0.313 -6.423 6.660 1.00 0.00 C ATOM 842 NE ARG B 364 1.642 -7.064 6.849 1.00 0.00 N ATOM 843 CZ ARG B 364 1.880 -8.238 6.331 1.00 0.00 C ATOM 844 NH1 ARG B 364 0.950 -8.843 5.641 1.00 0.00 N ATOM 845 NH2 ARG B 364 3.043 -8.804 6.498 1.00 0.00 N ATOM 0 H ARG B 364 -0.651 -2.631 5.114 1.00 0.00 H new ATOM 0 HA ARG B 364 0.896 -2.462 7.701 1.00 0.00 H new ATOM 0 HB2 ARG B 364 1.104 -4.353 5.315 1.00 0.00 H new ATOM 0 HB3 ARG B 364 2.278 -4.276 6.613 1.00 0.00 H new ATOM 0 HG2 ARG B 364 0.702 -5.025 8.257 1.00 0.00 H new ATOM 0 HG3 ARG B 364 -0.678 -4.603 7.262 1.00 0.00 H new ATOM 0 HD2 ARG B 364 -0.459 -7.013 7.155 1.00 0.00 H new ATOM 0 HD3 ARG B 364 0.061 -6.393 5.600 1.00 0.00 H new ATOM 0 HE ARG B 364 2.367 -6.586 7.384 1.00 0.00 H new ATOM 0 HH11 ARG B 364 0.042 -8.398 5.509 1.00 0.00 H new ATOM 0 HH12 ARG B 364 1.132 -9.761 5.235 1.00 0.00 H new ATOM 0 HH21 ARG B 364 3.769 -8.329 7.034 1.00 0.00 H new ATOM 0 HH22 ARG B 364 3.227 -9.722 6.092 1.00 0.00 H new ATOM 859 N THR B 365 2.726 -1.127 6.648 1.00 0.00 N ATOM 860 CA THR B 365 3.672 -0.152 6.031 1.00 0.00 C ATOM 861 C THR B 365 4.853 -0.870 5.380 1.00 0.00 C ATOM 862 O THR B 365 5.441 -1.774 5.941 1.00 0.00 O ATOM 863 CB THR B 365 4.186 0.803 7.116 1.00 0.00 C ATOM 864 OG1 THR B 365 3.410 1.993 7.102 1.00 0.00 O ATOM 865 CG2 THR B 365 5.657 1.151 6.867 1.00 0.00 C ATOM 0 H THR B 365 2.866 -1.294 7.645 1.00 0.00 H new ATOM 0 HA THR B 365 3.144 0.406 5.257 1.00 0.00 H new ATOM 0 HB THR B 365 4.099 0.315 8.087 1.00 0.00 H new ATOM 0 HG1 THR B 365 3.736 2.604 7.796 1.00 0.00 H new ATOM 0 HG21 THR B 365 6.007 1.829 7.645 1.00 0.00 H new ATOM 0 HG22 THR B 365 6.254 0.240 6.884 1.00 0.00 H new ATOM 0 HG23 THR B 365 5.757 1.632 5.894 1.00 0.00 H new ATOM 873 N LYS B 366 5.217 -0.444 4.200 1.00 0.00 N ATOM 874 CA LYS B 366 6.376 -1.058 3.498 1.00 0.00 C ATOM 875 C LYS B 366 7.214 0.058 2.868 1.00 0.00 C ATOM 876 O LYS B 366 6.695 1.076 2.439 1.00 0.00 O ATOM 877 CB LYS B 366 5.888 -2.031 2.414 1.00 0.00 C ATOM 878 CG LYS B 366 7.085 -2.672 1.685 1.00 0.00 C ATOM 879 CD LYS B 366 7.727 -3.758 2.558 1.00 0.00 C ATOM 880 CE LYS B 366 8.884 -4.405 1.794 1.00 0.00 C ATOM 881 NZ LYS B 366 9.381 -5.589 2.554 1.00 0.00 N ATOM 0 H LYS B 366 4.756 0.309 3.690 1.00 0.00 H new ATOM 0 HA LYS B 366 6.982 -1.619 4.210 1.00 0.00 H new ATOM 0 HB2 LYS B 366 5.271 -2.808 2.866 1.00 0.00 H new ATOM 0 HB3 LYS B 366 5.260 -1.501 1.698 1.00 0.00 H new ATOM 0 HG2 LYS B 366 6.754 -3.105 0.741 1.00 0.00 H new ATOM 0 HG3 LYS B 366 7.823 -1.907 1.444 1.00 0.00 H new ATOM 0 HD2 LYS B 366 8.089 -3.324 3.490 1.00 0.00 H new ATOM 0 HD3 LYS B 366 6.986 -4.512 2.824 1.00 0.00 H new ATOM 0 HE2 LYS B 366 8.553 -4.709 0.801 1.00 0.00 H new ATOM 0 HE3 LYS B 366 9.690 -3.684 1.654 1.00 0.00 H new ATOM 0 HZ1 LYS B 366 10.168 -6.029 2.035 1.00 0.00 H new ATOM 0 HZ2 LYS B 366 9.712 -5.285 3.492 1.00 0.00 H new ATOM 0 HZ3 LYS B 366 8.610 -6.279 2.665 1.00 0.00 H new ATOM 895 N GLN B 367 8.508 -0.129 2.825 1.00 0.00 N ATOM 896 CA GLN B 367 9.406 0.909 2.243 1.00 0.00 C ATOM 897 C GLN B 367 10.235 0.298 1.113 1.00 0.00 C ATOM 898 O GLN B 367 10.489 -0.890 1.094 1.00 0.00 O ATOM 899 CB GLN B 367 10.348 1.414 3.337 1.00 0.00 C ATOM 900 CG GLN B 367 11.342 0.313 3.719 1.00 0.00 C ATOM 901 CD GLN B 367 12.169 0.769 4.922 1.00 0.00 C ATOM 902 OE1 GLN B 367 11.716 0.696 6.048 1.00 0.00 O ATOM 903 NE2 GLN B 367 13.370 1.239 4.733 1.00 0.00 N ATOM 0 H GLN B 367 8.983 -0.963 3.171 1.00 0.00 H new ATOM 0 HA GLN B 367 8.809 1.732 1.849 1.00 0.00 H new ATOM 0 HB2 GLN B 367 10.885 2.296 2.988 1.00 0.00 H new ATOM 0 HB3 GLN B 367 9.773 1.717 4.212 1.00 0.00 H new ATOM 0 HG2 GLN B 367 10.808 -0.607 3.958 1.00 0.00 H new ATOM 0 HG3 GLN B 367 11.997 0.091 2.877 1.00 0.00 H new ATOM 0 HE21 GLN B 367 13.751 1.301 3.789 1.00 0.00 H new ATOM 0 HE22 GLN B 367 13.929 1.545 5.529 1.00 0.00 H new