USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 290 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: W 536 SER OG : rot 110:sc= 0.0956 USER MOD Set 1.2: W 550 HIS : no HE2:sc= -0.274 K(o=-0.18,f=-1.1) USER MOD Single : P 231 SER OG : rot 180:sc= 0 USER MOD Single : W 537 MET CE :methyl -155:sc= -0.246 (180deg=-0.853) USER MOD Single : W 538 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : W 542 ASN : amide:sc= -1.31 X(o=-1.3,f=-1.7!) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0664 USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot -4:sc= -2.39 USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.0631 USER MOD Single : W 562 ASN : amide:sc= -2.51! C(o=-2.5!,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.316 -2.357 -0.796 1.00 0.00 N ATOM 128 CA LEU W 531 -5.049 -2.740 -1.419 1.00 0.00 C ATOM 129 C LEU W 531 -5.230 -3.997 -2.268 1.00 0.00 C ATOM 130 O LEU W 531 -5.911 -4.939 -1.859 1.00 0.00 O ATOM 131 CB LEU W 531 -3.983 -2.975 -0.344 1.00 0.00 C ATOM 132 CG LEU W 531 -4.021 -1.992 0.828 1.00 0.00 C ATOM 133 CD1 LEU W 531 -4.495 -2.686 2.095 1.00 0.00 C ATOM 134 CD2 LEU W 531 -2.653 -1.365 1.042 1.00 0.00 C ATOM 0 HA LEU W 531 -4.721 -1.928 -2.069 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -4.098 -3.987 0.046 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -2.999 -2.923 -0.811 1.00 0.00 H new ATOM 0 HG LEU W 531 -4.729 -1.199 0.588 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -4.515 -1.970 2.916 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -5.497 -3.086 1.938 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -3.814 -3.501 2.340 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -2.699 -0.669 1.879 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -1.925 -2.146 1.259 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -2.353 -0.830 0.141 1.00 0.00 H new ATOM 146 N PRO W 532 -4.633 -4.027 -3.472 1.00 0.00 N ATOM 147 CA PRO W 532 -4.744 -5.172 -4.382 1.00 0.00 C ATOM 148 C PRO W 532 -4.476 -6.513 -3.693 1.00 0.00 C ATOM 149 O PRO W 532 -4.210 -6.563 -2.492 1.00 0.00 O ATOM 150 CB PRO W 532 -3.690 -4.868 -5.446 1.00 0.00 C ATOM 151 CG PRO W 532 -3.631 -3.384 -5.478 1.00 0.00 C ATOM 152 CD PRO W 532 -3.811 -2.945 -4.051 1.00 0.00 C ATOM 0 HA PRO W 532 -5.752 -5.283 -4.783 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.724 -5.301 -5.186 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -3.972 -5.277 -6.416 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.678 -3.037 -5.878 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.413 -2.974 -6.117 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -2.856 -2.844 -3.536 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.312 -1.979 -3.986 1.00 0.00 H new ATOM 160 N PRO W 533 -4.569 -7.620 -4.452 1.00 0.00 N ATOM 161 CA PRO W 533 -4.369 -8.979 -3.932 1.00 0.00 C ATOM 162 C PRO W 533 -3.194 -9.142 -2.989 1.00 0.00 C ATOM 163 O PRO W 533 -3.332 -9.689 -1.895 1.00 0.00 O ATOM 164 CB PRO W 533 -4.137 -9.790 -5.198 1.00 0.00 C ATOM 165 CG PRO W 533 -4.979 -9.111 -6.218 1.00 0.00 C ATOM 166 CD PRO W 533 -4.907 -7.643 -5.893 1.00 0.00 C ATOM 0 HA PRO W 533 -5.221 -9.285 -3.325 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.085 -9.791 -5.485 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -4.432 -10.831 -5.065 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -4.610 -9.308 -7.225 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.007 -9.471 -6.180 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -4.149 -7.137 -6.491 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.855 -7.142 -6.090 1.00 0.00 H new ATOM 174 N ARG W 534 -2.041 -8.701 -3.429 1.00 0.00 N ATOM 175 CA ARG W 534 -0.832 -8.837 -2.631 1.00 0.00 C ATOM 176 C ARG W 534 -0.202 -7.490 -2.332 1.00 0.00 C ATOM 177 O ARG W 534 0.878 -7.174 -2.831 1.00 0.00 O ATOM 178 CB ARG W 534 0.169 -9.740 -3.351 1.00 0.00 C ATOM 179 CG ARG W 534 -0.176 -11.217 -3.254 1.00 0.00 C ATOM 180 CD ARG W 534 0.340 -11.825 -1.960 1.00 0.00 C ATOM 181 NE ARG W 534 -0.093 -13.211 -1.795 1.00 0.00 N ATOM 182 CZ ARG W 534 0.515 -14.247 -2.366 1.00 0.00 C ATOM 183 NH1 ARG W 534 1.578 -14.055 -3.135 1.00 0.00 N ATOM 184 NH2 ARG W 534 0.059 -15.476 -2.168 1.00 0.00 N ATOM 0 H ARG W 534 -1.907 -8.245 -4.332 1.00 0.00 H new ATOM 0 HA ARG W 534 -1.109 -9.289 -1.679 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.216 -9.453 -4.402 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.162 -9.578 -2.931 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.257 -11.344 -3.311 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.253 -11.749 -4.104 1.00 0.00 H new ATOM 0 HD2 ARG W 534 1.429 -11.782 -1.948 1.00 0.00 H new ATOM 0 HD3 ARG W 534 -0.012 -11.232 -1.116 1.00 0.00 H new ATOM 0 HE ARG W 534 -0.907 -13.394 -1.209 1.00 0.00 H new ATOM 0 HH11 ARG W 534 1.932 -13.111 -3.290 1.00 0.00 H new ATOM 0 HH12 ARG W 534 2.042 -14.851 -3.572 1.00 0.00 H new ATOM 0 HH21 ARG W 534 -0.759 -15.628 -1.577 1.00 0.00 H new ATOM 0 HH22 ARG W 534 0.526 -16.270 -2.606 1.00 0.00 H new ATOM 198 N TRP W 535 -0.878 -6.697 -1.512 1.00 0.00 N ATOM 199 CA TRP W 535 -0.362 -5.385 -1.154 1.00 0.00 C ATOM 200 C TRP W 535 -0.871 -4.915 0.205 1.00 0.00 C ATOM 201 O TRP W 535 -1.923 -5.348 0.676 1.00 0.00 O ATOM 202 CB TRP W 535 -0.725 -4.367 -2.229 1.00 0.00 C ATOM 203 CG TRP W 535 0.035 -4.572 -3.501 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.273 -5.440 -4.507 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.231 -3.900 -3.898 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.657 -5.341 -5.514 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.591 -4.401 -5.163 1.00 0.00 C ATOM 208 CE3 TRP W 535 2.033 -2.916 -3.310 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.715 -3.952 -5.849 1.00 0.00 C ATOM 210 CZ3 TRP W 535 3.149 -2.472 -3.992 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.482 -2.989 -5.250 1.00 0.00 C ATOM 0 H TRP W 535 -1.774 -6.936 -1.087 1.00 0.00 H new ATOM 0 HA TRP W 535 0.722 -5.472 -1.083 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.793 -4.429 -2.435 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.530 -3.363 -1.853 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.123 -6.107 -4.512 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.653 -5.879 -6.381 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.784 -2.511 -2.340 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.973 -4.349 -6.820 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.776 -1.713 -3.547 1.00 0.00 H new ATOM 0 HH2 TRP W 535 4.361 -2.621 -5.758 1.00 0.00 H new ATOM 222 N SER W 536 -0.107 -4.017 0.820 1.00 0.00 N ATOM 223 CA SER W 536 -0.454 -3.461 2.121 1.00 0.00 C ATOM 224 C SER W 536 -0.047 -1.993 2.192 1.00 0.00 C ATOM 225 O SER W 536 0.358 -1.405 1.189 1.00 0.00 O ATOM 226 CB SER W 536 0.236 -4.247 3.238 1.00 0.00 C ATOM 227 OG SER W 536 -0.585 -5.305 3.701 1.00 0.00 O ATOM 0 H SER W 536 0.765 -3.657 0.432 1.00 0.00 H new ATOM 0 HA SER W 536 -1.533 -3.537 2.253 1.00 0.00 H new ATOM 0 HB2 SER W 536 1.181 -4.649 2.873 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.472 -3.578 4.065 1.00 0.00 H new ATOM 0 HG SER W 536 -0.202 -6.163 3.421 1.00 0.00 H new ATOM 233 N MET W 537 -0.155 -1.403 3.376 1.00 0.00 N ATOM 234 CA MET W 537 0.205 -0.002 3.559 1.00 0.00 C ATOM 235 C MET W 537 0.805 0.241 4.940 1.00 0.00 C ATOM 236 O MET W 537 0.225 -0.136 5.958 1.00 0.00 O ATOM 237 CB MET W 537 -1.021 0.888 3.356 1.00 0.00 C ATOM 238 CG MET W 537 -1.113 1.481 1.961 1.00 0.00 C ATOM 239 SD MET W 537 -0.625 3.216 1.910 1.00 0.00 S ATOM 240 CE MET W 537 -2.221 4.008 1.731 1.00 0.00 C ATOM 0 H MET W 537 -0.487 -1.870 4.220 1.00 0.00 H new ATOM 0 HA MET W 537 0.960 0.250 2.814 1.00 0.00 H new ATOM 0 HB2 MET W 537 -1.920 0.305 3.555 1.00 0.00 H new ATOM 0 HB3 MET W 537 -0.998 1.697 4.086 1.00 0.00 H new ATOM 0 HG2 MET W 537 -0.478 0.909 1.285 1.00 0.00 H new ATOM 0 HG3 MET W 537 -2.136 1.384 1.596 1.00 0.00 H new ATOM 0 HE1 MET W 537 -2.094 4.979 1.253 1.00 0.00 H new ATOM 0 HE2 MET W 537 -2.870 3.384 1.117 1.00 0.00 H new ATOM 0 HE3 MET W 537 -2.672 4.143 2.714 1.00 0.00 H new ATOM 250 N GLN W 538 1.969 0.880 4.962 1.00 0.00 N ATOM 251 CA GLN W 538 2.654 1.186 6.212 1.00 0.00 C ATOM 252 C GLN W 538 3.389 2.518 6.109 1.00 0.00 C ATOM 253 O GLN W 538 3.906 2.871 5.050 1.00 0.00 O ATOM 254 CB GLN W 538 3.642 0.071 6.568 1.00 0.00 C ATOM 255 CG GLN W 538 3.001 -1.100 7.294 1.00 0.00 C ATOM 256 CD GLN W 538 3.714 -1.446 8.587 1.00 0.00 C ATOM 257 OE1 GLN W 538 3.206 -1.187 9.678 1.00 0.00 O ATOM 258 NE2 GLN W 538 4.898 -2.035 8.471 1.00 0.00 N ATOM 0 H GLN W 538 2.459 1.197 4.126 1.00 0.00 H new ATOM 0 HA GLN W 538 1.905 1.259 7.001 1.00 0.00 H new ATOM 0 HB2 GLN W 538 4.112 -0.292 5.654 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.435 0.485 7.192 1.00 0.00 H new ATOM 0 HG2 GLN W 538 1.959 -0.862 7.510 1.00 0.00 H new ATOM 0 HG3 GLN W 538 3.000 -1.972 6.640 1.00 0.00 H new ATOM 0 HE21 GLN W 538 5.282 -2.231 7.546 1.00 0.00 H new ATOM 0 HE22 GLN W 538 5.424 -2.291 9.306 1.00 0.00 H new ATOM 267 N VAL W 539 3.428 3.257 7.213 1.00 0.00 N ATOM 268 CA VAL W 539 4.098 4.551 7.237 1.00 0.00 C ATOM 269 C VAL W 539 5.592 4.389 7.488 1.00 0.00 C ATOM 270 O VAL W 539 6.003 3.713 8.433 1.00 0.00 O ATOM 271 CB VAL W 539 3.512 5.476 8.322 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.997 6.904 8.127 1.00 0.00 C ATOM 273 CG2 VAL W 539 1.991 5.417 8.322 1.00 0.00 C ATOM 0 H VAL W 539 3.005 2.983 8.100 1.00 0.00 H new ATOM 0 HA VAL W 539 3.936 5.004 6.259 1.00 0.00 H new ATOM 0 HB VAL W 539 3.862 5.126 9.293 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.572 7.542 8.903 1.00 0.00 H new ATOM 0 HG12 VAL W 539 5.085 6.931 8.191 1.00 0.00 H new ATOM 0 HG13 VAL W 539 3.682 7.265 7.148 1.00 0.00 H new ATOM 0 HG21 VAL W 539 1.601 6.078 9.096 1.00 0.00 H new ATOM 0 HG22 VAL W 539 1.615 5.735 7.350 1.00 0.00 H new ATOM 0 HG23 VAL W 539 1.667 4.395 8.520 1.00 0.00 H new ATOM 283 N ALA W 540 6.401 5.013 6.640 1.00 0.00 N ATOM 284 CA ALA W 540 7.850 4.935 6.775 1.00 0.00 C ATOM 285 C ALA W 540 8.389 6.129 7.558 1.00 0.00 C ATOM 286 O ALA W 540 7.664 7.090 7.817 1.00 0.00 O ATOM 287 CB ALA W 540 8.503 4.858 5.403 1.00 0.00 C ATOM 0 H ALA W 540 6.079 5.577 5.854 1.00 0.00 H new ATOM 0 HA ALA W 540 8.094 4.029 7.330 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.585 4.800 5.518 1.00 0.00 H new ATOM 0 HB2 ALA W 540 8.146 3.971 4.879 1.00 0.00 H new ATOM 0 HB3 ALA W 540 8.246 5.747 4.827 1.00 0.00 H new ATOM 293 N PRO W 541 9.675 6.085 7.944 1.00 0.00 N ATOM 294 CA PRO W 541 10.308 7.171 8.699 1.00 0.00 C ATOM 295 C PRO W 541 10.497 8.423 7.851 1.00 0.00 C ATOM 296 O PRO W 541 10.592 9.533 8.375 1.00 0.00 O ATOM 297 CB PRO W 541 11.662 6.585 9.100 1.00 0.00 C ATOM 298 CG PRO W 541 11.947 5.552 8.067 1.00 0.00 C ATOM 299 CD PRO W 541 10.613 4.979 7.674 1.00 0.00 C ATOM 0 HA PRO W 541 9.702 7.488 9.548 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.436 7.352 9.117 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.624 6.148 10.098 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.452 5.990 7.206 1.00 0.00 H new ATOM 0 HG3 PRO W 541 12.604 4.777 8.461 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.595 4.684 6.625 1.00 0.00 H new ATOM 0 HD3 PRO W 541 10.368 4.092 8.259 1.00 0.00 H new ATOM 307 N ASN W 542 10.549 8.234 6.538 1.00 0.00 N ATOM 308 CA ASN W 542 10.724 9.343 5.609 1.00 0.00 C ATOM 309 C ASN W 542 9.678 10.425 5.853 1.00 0.00 C ATOM 310 O ASN W 542 9.943 11.613 5.673 1.00 0.00 O ATOM 311 CB ASN W 542 10.634 8.841 4.168 1.00 0.00 C ATOM 312 CG ASN W 542 10.700 9.966 3.153 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.054 11.097 3.485 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.356 9.657 1.909 1.00 0.00 N ATOM 0 H ASN W 542 10.472 7.320 6.092 1.00 0.00 H new ATOM 0 HA ASN W 542 11.710 9.776 5.775 1.00 0.00 H new ATOM 0 HB2 ASN W 542 11.447 8.139 3.980 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.702 8.292 4.036 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.379 10.371 1.181 1.00 0.00 H new ATOM 0 HD22 ASN W 542 10.069 8.705 1.681 1.00 0.00 H new ATOM 321 N GLY W 543 8.486 10.005 6.268 1.00 0.00 N ATOM 322 CA GLY W 543 7.420 10.951 6.532 1.00 0.00 C ATOM 323 C GLY W 543 6.157 10.662 5.739 1.00 0.00 C ATOM 324 O GLY W 543 5.121 11.285 5.971 1.00 0.00 O ATOM 0 H GLY W 543 8.241 9.027 6.426 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.185 10.937 7.596 1.00 0.00 H new ATOM 0 HA3 GLY W 543 7.768 11.957 6.296 1.00 0.00 H new ATOM 328 N ARG W 544 6.235 9.723 4.798 1.00 0.00 N ATOM 329 CA ARG W 544 5.080 9.372 3.979 1.00 0.00 C ATOM 330 C ARG W 544 4.832 7.868 3.982 1.00 0.00 C ATOM 331 O ARG W 544 5.741 7.077 4.237 1.00 0.00 O ATOM 332 CB ARG W 544 5.273 9.868 2.544 1.00 0.00 C ATOM 333 CG ARG W 544 6.309 9.081 1.761 1.00 0.00 C ATOM 334 CD ARG W 544 7.288 10.002 1.053 1.00 0.00 C ATOM 335 NE ARG W 544 6.607 11.078 0.340 1.00 0.00 N ATOM 336 CZ ARG W 544 5.986 10.912 -0.824 1.00 0.00 C ATOM 337 NH1 ARG W 544 5.967 9.717 -1.402 1.00 0.00 N ATOM 338 NH2 ARG W 544 5.384 11.937 -1.410 1.00 0.00 N ATOM 0 H ARG W 544 7.081 9.195 4.586 1.00 0.00 H new ATOM 0 HA ARG W 544 4.207 9.860 4.412 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.319 9.817 2.020 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.568 10.917 2.568 1.00 0.00 H new ATOM 0 HG2 ARG W 544 6.853 8.420 2.436 1.00 0.00 H new ATOM 0 HG3 ARG W 544 5.809 8.447 1.029 1.00 0.00 H new ATOM 0 HD2 ARG W 544 7.977 10.429 1.782 1.00 0.00 H new ATOM 0 HD3 ARG W 544 7.887 9.423 0.350 1.00 0.00 H new ATOM 0 HE ARG W 544 6.607 12.009 0.758 1.00 0.00 H new ATOM 0 HH11 ARG W 544 6.429 8.926 -0.953 1.00 0.00 H new ATOM 0 HH12 ARG W 544 5.491 9.590 -2.295 1.00 0.00 H new ATOM 0 HH21 ARG W 544 5.396 12.856 -0.968 1.00 0.00 H new ATOM 0 HH22 ARG W 544 4.908 11.807 -2.303 1.00 0.00 H new ATOM 352 N THR W 545 3.593 7.482 3.698 1.00 0.00 N ATOM 353 CA THR W 545 3.214 6.076 3.667 1.00 0.00 C ATOM 354 C THR W 545 3.517 5.454 2.313 1.00 0.00 C ATOM 355 O THR W 545 3.431 6.117 1.279 1.00 0.00 O ATOM 356 CB THR W 545 1.718 5.880 3.971 1.00 0.00 C ATOM 357 OG1 THR W 545 0.981 7.047 3.585 1.00 0.00 O ATOM 358 CG2 THR W 545 1.498 5.602 5.449 1.00 0.00 C ATOM 0 H THR W 545 2.832 8.127 3.485 1.00 0.00 H new ATOM 0 HA THR W 545 3.804 5.583 4.440 1.00 0.00 H new ATOM 0 HB THR W 545 1.364 5.022 3.399 1.00 0.00 H new ATOM 0 HG1 THR W 545 0.030 6.913 3.780 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.433 5.467 5.639 1.00 0.00 H new ATOM 0 HG22 THR W 545 2.035 4.697 5.733 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.868 6.442 6.036 1.00 0.00 H new ATOM 366 N PHE W 546 3.871 4.176 2.324 1.00 0.00 N ATOM 367 CA PHE W 546 4.182 3.469 1.094 1.00 0.00 C ATOM 368 C PHE W 546 3.258 2.268 0.909 1.00 0.00 C ATOM 369 O PHE W 546 2.332 2.059 1.694 1.00 0.00 O ATOM 370 CB PHE W 546 5.642 3.015 1.103 1.00 0.00 C ATOM 371 CG PHE W 546 6.056 2.335 2.377 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.231 3.063 3.543 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.271 0.967 2.407 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.611 2.438 4.715 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.651 0.337 3.575 1.00 0.00 C ATOM 376 CZ PHE W 546 6.822 1.073 4.730 1.00 0.00 C ATOM 0 H PHE W 546 3.949 3.611 3.170 1.00 0.00 H new ATOM 0 HA PHE W 546 4.027 4.151 0.258 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.806 2.334 0.268 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.283 3.881 0.939 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.069 4.131 3.535 1.00 0.00 H new ATOM 0 HD2 PHE W 546 6.140 0.386 1.506 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.743 3.016 5.618 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.814 -0.731 3.585 1.00 0.00 H new ATOM 0 HZ PHE W 546 7.120 0.582 5.645 1.00 0.00 H new ATOM 386 N PHE W 547 3.517 1.482 -0.129 1.00 0.00 N ATOM 387 CA PHE W 547 2.716 0.302 -0.414 1.00 0.00 C ATOM 388 C PHE W 547 3.594 -0.933 -0.459 1.00 0.00 C ATOM 389 O PHE W 547 4.499 -1.037 -1.285 1.00 0.00 O ATOM 390 CB PHE W 547 1.969 0.457 -1.738 1.00 0.00 C ATOM 391 CG PHE W 547 0.499 0.710 -1.570 1.00 0.00 C ATOM 392 CD1 PHE W 547 0.042 1.946 -1.144 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.423 -0.288 -1.836 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.311 2.181 -0.986 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.776 -0.060 -1.680 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.220 1.177 -1.255 1.00 0.00 C ATOM 0 H PHE W 547 4.279 1.643 -0.788 1.00 0.00 H new ATOM 0 HA PHE W 547 1.984 0.190 0.386 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.409 1.280 -2.300 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.109 -0.446 -2.333 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.750 2.734 -0.933 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.080 -1.256 -2.169 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.657 3.148 -0.653 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.485 -0.847 -1.890 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.278 1.359 -1.133 1.00 0.00 H new ATOM 406 N ILE W 548 3.320 -1.862 0.439 1.00 0.00 N ATOM 407 CA ILE W 548 4.081 -3.093 0.517 1.00 0.00 C ATOM 408 C ILE W 548 3.624 -4.080 -0.550 1.00 0.00 C ATOM 409 O ILE W 548 2.431 -4.234 -0.793 1.00 0.00 O ATOM 410 CB ILE W 548 3.935 -3.724 1.914 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.533 -2.798 2.970 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.598 -5.094 1.973 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.523 -2.298 3.978 1.00 0.00 C ATOM 0 H ILE W 548 2.571 -1.785 1.128 1.00 0.00 H new ATOM 0 HA ILE W 548 5.130 -2.855 0.342 1.00 0.00 H new ATOM 0 HB ILE W 548 2.873 -3.859 2.118 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.328 -3.326 3.496 1.00 0.00 H new ATOM 0 HG13 ILE W 548 4.992 -1.943 2.474 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.478 -5.514 2.972 1.00 0.00 H new ATOM 0 HG22 ILE W 548 4.132 -5.756 1.243 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.660 -4.995 1.746 1.00 0.00 H new ATOM 0 HD11 ILE W 548 4.019 -1.646 4.697 1.00 0.00 H new ATOM 0 HD12 ILE W 548 2.740 -1.741 3.463 1.00 0.00 H new ATOM 0 HD13 ILE W 548 3.081 -3.146 4.502 1.00 0.00 H new ATOM 425 N ASP W 549 4.584 -4.737 -1.187 1.00 0.00 N ATOM 426 CA ASP W 549 4.287 -5.708 -2.234 1.00 0.00 C ATOM 427 C ASP W 549 4.599 -7.126 -1.770 1.00 0.00 C ATOM 428 O ASP W 549 5.762 -7.517 -1.675 1.00 0.00 O ATOM 429 CB ASP W 549 5.087 -5.386 -3.496 1.00 0.00 C ATOM 430 CG ASP W 549 4.760 -6.324 -4.641 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.767 -7.072 -4.531 1.00 0.00 O ATOM 432 OD2 ASP W 549 5.498 -6.310 -5.649 1.00 0.00 O ATOM 0 H ASP W 549 5.579 -4.615 -0.997 1.00 0.00 H new ATOM 0 HA ASP W 549 3.222 -5.646 -2.459 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.883 -4.360 -3.801 1.00 0.00 H new ATOM 0 HB3 ASP W 549 6.152 -5.446 -3.273 1.00 0.00 H new ATOM 437 N HIS W 550 3.552 -7.893 -1.482 1.00 0.00 N ATOM 438 CA HIS W 550 3.714 -9.270 -1.027 1.00 0.00 C ATOM 439 C HIS W 550 4.068 -10.196 -2.190 1.00 0.00 C ATOM 440 O HIS W 550 4.622 -11.277 -1.985 1.00 0.00 O ATOM 441 CB HIS W 550 2.435 -9.758 -0.343 1.00 0.00 C ATOM 442 CG HIS W 550 2.064 -8.966 0.872 1.00 0.00 C ATOM 443 ND1 HIS W 550 1.970 -9.556 2.108 1.00 0.00 N ATOM 444 CD2 HIS W 550 1.773 -7.647 0.988 1.00 0.00 C ATOM 445 CE1 HIS W 550 1.626 -8.593 2.944 1.00 0.00 C ATOM 446 NE2 HIS W 550 1.494 -7.417 2.310 1.00 0.00 N ATOM 0 H HIS W 550 2.583 -7.585 -1.556 1.00 0.00 H new ATOM 0 HA HIS W 550 4.534 -9.292 -0.309 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.613 -9.717 -1.058 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.560 -10.803 -0.060 1.00 0.00 H new ATOM 0 HD1 HIS W 550 2.133 -10.537 2.334 1.00 0.00 H new ATOM 0 HD2 HIS W 550 1.763 -6.918 0.192 1.00 0.00 H new ATOM 0 HE1 HIS W 550 1.471 -8.734 4.003 1.00 0.00 H new ATOM 454 N ALA W 551 3.744 -9.769 -3.408 1.00 0.00 N ATOM 455 CA ALA W 551 4.031 -10.564 -4.596 1.00 0.00 C ATOM 456 C ALA W 551 5.525 -10.833 -4.727 1.00 0.00 C ATOM 457 O ALA W 551 5.943 -11.959 -4.991 1.00 0.00 O ATOM 458 CB ALA W 551 3.509 -9.858 -5.840 1.00 0.00 C ATOM 0 H ALA W 551 3.284 -8.879 -3.597 1.00 0.00 H new ATOM 0 HA ALA W 551 3.523 -11.523 -4.494 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.729 -10.462 -6.720 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.431 -9.720 -5.755 1.00 0.00 H new ATOM 0 HB3 ALA W 551 3.992 -8.886 -5.936 1.00 0.00 H new ATOM 464 N SER W 552 6.324 -9.788 -4.541 1.00 0.00 N ATOM 465 CA SER W 552 7.773 -9.906 -4.638 1.00 0.00 C ATOM 466 C SER W 552 8.459 -9.320 -3.406 1.00 0.00 C ATOM 467 O SER W 552 9.648 -9.001 -3.441 1.00 0.00 O ATOM 468 CB SER W 552 8.273 -9.195 -5.895 1.00 0.00 C ATOM 469 OG SER W 552 8.981 -10.086 -6.739 1.00 0.00 O ATOM 0 H SER W 552 5.992 -8.849 -4.322 1.00 0.00 H new ATOM 0 HA SER W 552 8.022 -10.966 -4.696 1.00 0.00 H new ATOM 0 HB2 SER W 552 7.428 -8.771 -6.437 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.920 -8.365 -5.613 1.00 0.00 H new ATOM 0 HG SER W 552 9.288 -9.606 -7.536 1.00 0.00 H new ATOM 475 N ARG W 553 7.707 -9.177 -2.319 1.00 0.00 N ATOM 476 CA ARG W 553 8.249 -8.628 -1.081 1.00 0.00 C ATOM 477 C ARG W 553 9.004 -7.328 -1.342 1.00 0.00 C ATOM 478 O ARG W 553 10.213 -7.247 -1.130 1.00 0.00 O ATOM 479 CB ARG W 553 9.176 -9.644 -0.412 1.00 0.00 C ATOM 480 CG ARG W 553 8.688 -11.080 -0.521 1.00 0.00 C ATOM 481 CD ARG W 553 7.466 -11.320 0.350 1.00 0.00 C ATOM 482 NE ARG W 553 7.335 -12.723 0.732 1.00 0.00 N ATOM 483 CZ ARG W 553 6.406 -13.175 1.570 1.00 0.00 C ATOM 484 NH1 ARG W 553 5.533 -12.335 2.110 1.00 0.00 N ATOM 485 NH2 ARG W 553 6.350 -14.466 1.867 1.00 0.00 N ATOM 0 H ARG W 553 6.721 -9.434 -2.270 1.00 0.00 H new ATOM 0 HA ARG W 553 7.414 -8.412 -0.414 1.00 0.00 H new ATOM 0 HB2 ARG W 553 10.166 -9.571 -0.862 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.285 -9.385 0.641 1.00 0.00 H new ATOM 0 HG2 ARG W 553 8.446 -11.305 -1.560 1.00 0.00 H new ATOM 0 HG3 ARG W 553 9.487 -11.760 -0.225 1.00 0.00 H new ATOM 0 HD2 ARG W 553 7.533 -10.705 1.247 1.00 0.00 H new ATOM 0 HD3 ARG W 553 6.571 -11.005 -0.186 1.00 0.00 H new ATOM 0 HE ARG W 553 7.992 -13.394 0.334 1.00 0.00 H new ATOM 0 HH11 ARG W 553 5.574 -11.341 1.883 1.00 0.00 H new ATOM 0 HH12 ARG W 553 4.821 -12.683 2.752 1.00 0.00 H new ATOM 0 HH21 ARG W 553 7.020 -15.114 1.453 1.00 0.00 H new ATOM 0 HH22 ARG W 553 5.637 -14.811 2.510 1.00 0.00 H new ATOM 499 N ARG W 554 8.280 -6.311 -1.797 1.00 0.00 N ATOM 500 CA ARG W 554 8.880 -5.012 -2.081 1.00 0.00 C ATOM 501 C ARG W 554 8.008 -3.886 -1.537 1.00 0.00 C ATOM 502 O ARG W 554 7.085 -4.126 -0.759 1.00 0.00 O ATOM 503 CB ARG W 554 9.083 -4.842 -3.589 1.00 0.00 C ATOM 504 CG ARG W 554 9.760 -6.032 -4.248 1.00 0.00 C ATOM 505 CD ARG W 554 9.806 -5.885 -5.760 1.00 0.00 C ATOM 506 NE ARG W 554 10.579 -6.952 -6.391 1.00 0.00 N ATOM 507 CZ ARG W 554 10.762 -7.053 -7.704 1.00 0.00 C ATOM 508 NH1 ARG W 554 10.233 -6.152 -8.520 1.00 0.00 N ATOM 509 NH2 ARG W 554 11.474 -8.055 -8.203 1.00 0.00 N ATOM 0 H ARG W 554 7.277 -6.361 -1.977 1.00 0.00 H new ATOM 0 HA ARG W 554 9.850 -4.965 -1.587 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.115 -4.678 -4.062 1.00 0.00 H new ATOM 0 HB3 ARG W 554 9.681 -3.949 -3.769 1.00 0.00 H new ATOM 0 HG2 ARG W 554 10.774 -6.134 -3.861 1.00 0.00 H new ATOM 0 HG3 ARG W 554 9.226 -6.945 -3.987 1.00 0.00 H new ATOM 0 HD2 ARG W 554 8.790 -5.891 -6.156 1.00 0.00 H new ATOM 0 HD3 ARG W 554 10.243 -4.920 -6.017 1.00 0.00 H new ATOM 0 HE ARG W 554 11.002 -7.659 -5.790 1.00 0.00 H new ATOM 0 HH11 ARG W 554 9.685 -5.380 -8.141 1.00 0.00 H new ATOM 0 HH12 ARG W 554 10.374 -6.231 -9.527 1.00 0.00 H new ATOM 0 HH21 ARG W 554 11.883 -8.751 -7.579 1.00 0.00 H new ATOM 0 HH22 ARG W 554 11.613 -8.130 -9.211 1.00 0.00 H new ATOM 523 N THR W 555 8.304 -2.657 -1.948 1.00 0.00 N ATOM 524 CA THR W 555 7.540 -1.501 -1.495 1.00 0.00 C ATOM 525 C THR W 555 7.557 -0.385 -2.535 1.00 0.00 C ATOM 526 O THR W 555 8.475 -0.300 -3.352 1.00 0.00 O ATOM 527 CB THR W 555 8.079 -0.957 -0.158 1.00 0.00 C ATOM 528 OG1 THR W 555 9.466 -0.625 -0.288 1.00 0.00 O ATOM 529 CG2 THR W 555 7.900 -1.979 0.953 1.00 0.00 C ATOM 0 H THR W 555 9.064 -2.437 -2.591 1.00 0.00 H new ATOM 0 HA THR W 555 6.514 -1.839 -1.350 1.00 0.00 H new ATOM 0 HB THR W 555 7.514 -0.061 0.099 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.781 -0.879 -1.181 1.00 0.00 H new ATOM 0 HG21 THR W 555 8.288 -1.573 1.887 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.841 -2.208 1.069 1.00 0.00 H new ATOM 0 HG23 THR W 555 8.443 -2.890 0.700 1.00 0.00 H new ATOM 537 N THR W 556 6.537 0.467 -2.501 1.00 0.00 N ATOM 538 CA THR W 556 6.435 1.576 -3.442 1.00 0.00 C ATOM 539 C THR W 556 5.726 2.768 -2.813 1.00 0.00 C ATOM 540 O THR W 556 4.999 2.627 -1.832 1.00 0.00 O ATOM 541 CB THR W 556 5.679 1.162 -4.719 1.00 0.00 C ATOM 542 OG1 THR W 556 5.683 2.240 -5.663 1.00 0.00 O ATOM 543 CG2 THR W 556 4.244 0.771 -4.397 1.00 0.00 C ATOM 0 H THR W 556 5.769 0.410 -1.832 1.00 0.00 H new ATOM 0 HA THR W 556 7.454 1.860 -3.706 1.00 0.00 H new ATOM 0 HB THR W 556 6.187 0.299 -5.150 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.202 1.968 -6.472 1.00 0.00 H new ATOM 0 HG21 THR W 556 3.731 0.483 -5.314 1.00 0.00 H new ATOM 0 HG22 THR W 556 4.243 -0.068 -3.702 1.00 0.00 H new ATOM 0 HG23 THR W 556 3.729 1.618 -3.944 1.00 0.00 H new ATOM 551 N TRP W 557 5.946 3.944 -3.387 1.00 0.00 N ATOM 552 CA TRP W 557 5.333 5.168 -2.888 1.00 0.00 C ATOM 553 C TRP W 557 3.960 5.389 -3.508 1.00 0.00 C ATOM 554 O TRP W 557 3.132 6.118 -2.962 1.00 0.00 O ATOM 555 CB TRP W 557 6.227 6.366 -3.198 1.00 0.00 C ATOM 556 CG TRP W 557 7.455 6.419 -2.349 1.00 0.00 C ATOM 557 CD1 TRP W 557 8.749 6.520 -2.774 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.501 6.371 -0.924 1.00 0.00 C ATOM 559 NE1 TRP W 557 9.597 6.539 -1.693 1.00 0.00 N ATOM 560 CE2 TRP W 557 8.853 6.448 -0.546 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.524 6.271 0.065 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.253 6.428 0.788 1.00 0.00 C ATOM 563 CZ3 TRP W 557 6.920 6.250 1.390 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.275 6.330 1.740 1.00 0.00 C ATOM 0 H TRP W 557 6.546 4.076 -4.201 1.00 0.00 H new ATOM 0 HA TRP W 557 5.215 5.066 -1.809 1.00 0.00 H new ATOM 0 HB2 TRP W 557 6.520 6.331 -4.247 1.00 0.00 H new ATOM 0 HB3 TRP W 557 5.656 7.284 -3.057 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.060 6.577 -3.807 1.00 0.00 H new ATOM 0 HE1 TRP W 557 10.614 6.609 -1.737 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.478 6.211 -0.198 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.296 6.488 1.061 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.174 6.171 2.167 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.553 6.314 2.783 1.00 0.00 H new ATOM 575 N ILE W 558 3.730 4.773 -4.660 1.00 0.00 N ATOM 576 CA ILE W 558 2.466 4.925 -5.359 1.00 0.00 C ATOM 577 C ILE W 558 1.612 3.669 -5.268 1.00 0.00 C ATOM 578 O ILE W 558 2.053 2.573 -5.614 1.00 0.00 O ATOM 579 CB ILE W 558 2.700 5.289 -6.832 1.00 0.00 C ATOM 580 CG1 ILE W 558 3.596 6.525 -6.912 1.00 0.00 C ATOM 581 CG2 ILE W 558 1.375 5.529 -7.541 1.00 0.00 C ATOM 582 CD1 ILE W 558 4.285 6.692 -8.247 1.00 0.00 C ATOM 0 H ILE W 558 4.402 4.165 -5.128 1.00 0.00 H new ATOM 0 HA ILE W 558 1.926 5.736 -4.870 1.00 0.00 H new ATOM 0 HB ILE W 558 3.197 4.459 -7.334 1.00 0.00 H new ATOM 0 HG12 ILE W 558 2.995 7.412 -6.710 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.351 6.466 -6.128 1.00 0.00 H new ATOM 0 HG21 ILE W 558 1.562 5.786 -8.584 1.00 0.00 H new ATOM 0 HG22 ILE W 558 0.768 4.625 -7.493 1.00 0.00 H new ATOM 0 HG23 ILE W 558 0.845 6.348 -7.055 1.00 0.00 H new ATOM 0 HD11 ILE W 558 4.903 7.590 -8.228 1.00 0.00 H new ATOM 0 HD12 ILE W 558 4.913 5.823 -8.443 1.00 0.00 H new ATOM 0 HD13 ILE W 558 3.536 6.783 -9.034 1.00 0.00 H new ATOM 594 N ASP W 559 0.383 3.842 -4.796 1.00 0.00 N ATOM 595 CA ASP W 559 -0.546 2.734 -4.649 1.00 0.00 C ATOM 596 C ASP W 559 -0.765 2.021 -5.982 1.00 0.00 C ATOM 597 O ASP W 559 -0.905 2.664 -7.022 1.00 0.00 O ATOM 598 CB ASP W 559 -1.885 3.233 -4.106 1.00 0.00 C ATOM 599 CG ASP W 559 -2.321 4.533 -4.755 1.00 0.00 C ATOM 600 OD1 ASP W 559 -1.756 4.888 -5.811 1.00 0.00 O ATOM 601 OD2 ASP W 559 -3.228 5.194 -4.209 1.00 0.00 O ATOM 0 H ASP W 559 0.008 4.745 -4.508 1.00 0.00 H new ATOM 0 HA ASP W 559 -0.113 2.025 -3.944 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.648 2.473 -4.272 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -1.807 3.376 -3.028 1.00 0.00 H new ATOM 606 N PRO W 560 -0.812 0.679 -5.966 1.00 0.00 N ATOM 607 CA PRO W 560 -1.029 -0.121 -7.162 1.00 0.00 C ATOM 608 C PRO W 560 -2.507 -0.402 -7.397 1.00 0.00 C ATOM 609 O PRO W 560 -2.867 -1.336 -8.116 1.00 0.00 O ATOM 610 CB PRO W 560 -0.287 -1.411 -6.831 1.00 0.00 C ATOM 611 CG PRO W 560 -0.371 -1.541 -5.341 1.00 0.00 C ATOM 612 CD PRO W 560 -0.671 -0.173 -4.777 1.00 0.00 C ATOM 0 HA PRO W 560 -0.685 0.373 -8.071 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -0.744 -2.267 -7.327 1.00 0.00 H new ATOM 0 HB3 PRO W 560 0.750 -1.366 -7.165 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.151 -2.249 -5.062 1.00 0.00 H new ATOM 0 HG3 PRO W 560 0.566 -1.924 -4.937 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -1.583 -0.179 -4.180 1.00 0.00 H new ATOM 0 HD3 PRO W 560 0.133 0.176 -4.129 1.00 0.00 H new ATOM 620 N ARG W 561 -3.358 0.408 -6.780 1.00 0.00 N ATOM 621 CA ARG W 561 -4.800 0.252 -6.907 1.00 0.00 C ATOM 622 C ARG W 561 -5.406 1.349 -7.784 1.00 0.00 C ATOM 623 O ARG W 561 -6.628 1.459 -7.892 1.00 0.00 O ATOM 624 CB ARG W 561 -5.464 0.258 -5.522 1.00 0.00 C ATOM 625 CG ARG W 561 -4.638 0.930 -4.429 1.00 0.00 C ATOM 626 CD ARG W 561 -5.300 0.802 -3.065 1.00 0.00 C ATOM 627 NE ARG W 561 -5.492 2.104 -2.430 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.522 2.297 -1.112 1.00 0.00 C ATOM 629 NH1 ARG W 561 -5.397 1.273 -0.276 1.00 0.00 N ATOM 630 NH2 ARG W 561 -5.684 3.521 -0.627 1.00 0.00 N ATOM 0 H ARG W 561 -3.071 1.184 -6.183 1.00 0.00 H new ATOM 0 HA ARG W 561 -4.988 -0.708 -7.389 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.426 0.764 -5.596 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.667 -0.771 -5.226 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -3.645 0.481 -4.395 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -4.503 1.984 -4.671 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -6.264 0.305 -3.174 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -4.687 0.171 -2.422 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.611 2.917 -3.034 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -5.277 0.328 -0.641 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -5.421 1.431 0.731 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -5.785 4.312 -1.263 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -5.707 3.671 0.382 1.00 0.00 H new ATOM 644 N ASN W 562 -4.553 2.158 -8.414 1.00 0.00 N ATOM 645 CA ASN W 562 -5.020 3.238 -9.282 1.00 0.00 C ATOM 646 C ASN W 562 -3.843 3.932 -9.961 1.00 0.00 C ATOM 647 O ASN W 562 -3.842 4.123 -11.177 1.00 0.00 O ATOM 648 CB ASN W 562 -5.858 4.275 -8.511 1.00 0.00 C ATOM 649 CG ASN W 562 -5.763 4.139 -6.999 1.00 0.00 C ATOM 650 OD1 ASN W 562 -6.614 3.513 -6.368 1.00 0.00 O ATOM 651 ND2 ASN W 562 -4.728 4.726 -6.413 1.00 0.00 N ATOM 0 H ASN W 562 -3.538 2.086 -8.339 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.658 2.783 -10.040 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -5.534 5.276 -8.798 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -6.902 4.180 -8.810 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -4.615 4.668 -5.401 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -4.045 5.235 -6.974 1.00 0.00 H new ATOM 658 N GLY W 563 -2.840 4.305 -9.171 1.00 0.00 N ATOM 659 CA GLY W 563 -1.672 4.970 -9.718 1.00 0.00 C ATOM 660 C GLY W 563 -1.631 6.447 -9.381 1.00 0.00 C ATOM 661 O GLY W 563 -1.720 7.297 -10.268 1.00 0.00 O ATOM 0 H GLY W 563 -2.816 4.158 -8.162 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.772 4.489 -9.335 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.663 4.848 -10.801 1.00 0.00 H new ATOM 727 N GLY P 228 14.214 6.613 0.638 1.00 0.00 N ATOM 728 CA GLY P 228 13.349 5.989 1.620 1.00 0.00 C ATOM 729 C GLY P 228 12.628 4.774 1.069 1.00 0.00 C ATOM 730 O GLY P 228 13.156 4.065 0.212 1.00 0.00 O ATOM 0 HA2 GLY P 228 13.941 5.694 2.486 1.00 0.00 H new ATOM 0 HA3 GLY P 228 12.615 6.716 1.968 1.00 0.00 H new ATOM 734 N LEU P 229 11.417 4.534 1.564 1.00 0.00 N ATOM 735 CA LEU P 229 10.616 3.397 1.121 1.00 0.00 C ATOM 736 C LEU P 229 11.239 2.081 1.577 1.00 0.00 C ATOM 737 O LEU P 229 11.759 1.317 0.764 1.00 0.00 O ATOM 738 CB LEU P 229 10.471 3.405 -0.402 1.00 0.00 C ATOM 739 CG LEU P 229 9.491 2.373 -0.962 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.111 2.985 -1.138 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.001 1.815 -2.282 1.00 0.00 C ATOM 0 H LEU P 229 10.968 5.113 2.274 1.00 0.00 H new ATOM 0 HA LEU P 229 9.628 3.487 1.572 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.149 4.398 -0.716 1.00 0.00 H new ATOM 0 HB3 LEU P 229 11.451 3.232 -0.846 1.00 0.00 H new ATOM 0 HG LEU P 229 9.412 1.552 -0.249 1.00 0.00 H new ATOM 0 HD11 LEU P 229 7.429 2.235 -1.537 1.00 0.00 H new ATOM 0 HD12 LEU P 229 7.742 3.334 -0.174 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.171 3.825 -1.829 1.00 0.00 H new ATOM 0 HD21 LEU P 229 9.291 1.082 -2.666 1.00 0.00 H new ATOM 0 HD22 LEU P 229 10.110 2.626 -3.002 1.00 0.00 H new ATOM 0 HD23 LEU P 229 10.968 1.336 -2.125 1.00 0.00 H new ATOM 753 N PRO P 230 11.190 1.796 2.889 1.00 0.00 N ATOM 754 CA PRO P 230 11.751 0.562 3.450 1.00 0.00 C ATOM 755 C PRO P 230 11.188 -0.682 2.774 1.00 0.00 C ATOM 756 O PRO P 230 10.047 -1.071 3.019 1.00 0.00 O ATOM 757 CB PRO P 230 11.328 0.608 4.921 1.00 0.00 C ATOM 758 CG PRO P 230 11.099 2.051 5.207 1.00 0.00 C ATOM 759 CD PRO P 230 10.585 2.649 3.928 1.00 0.00 C ATOM 0 HA PRO P 230 12.830 0.505 3.309 1.00 0.00 H new ATOM 0 HB2 PRO P 230 10.424 0.023 5.091 1.00 0.00 H new ATOM 0 HB3 PRO P 230 12.102 0.195 5.568 1.00 0.00 H new ATOM 0 HG2 PRO P 230 10.379 2.179 6.015 1.00 0.00 H new ATOM 0 HG3 PRO P 230 12.022 2.538 5.522 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.496 2.627 3.883 1.00 0.00 H new ATOM 0 HD3 PRO P 230 10.888 3.691 3.820 1.00 0.00 H new ATOM 767 N SER P 231 11.996 -1.303 1.921 1.00 0.00 N ATOM 768 CA SER P 231 11.579 -2.505 1.205 1.00 0.00 C ATOM 769 C SER P 231 10.957 -3.522 2.156 1.00 0.00 C ATOM 770 O SER P 231 11.074 -3.401 3.375 1.00 0.00 O ATOM 771 CB SER P 231 12.772 -3.132 0.482 1.00 0.00 C ATOM 772 OG SER P 231 13.145 -2.364 -0.649 1.00 0.00 O ATOM 0 H SER P 231 12.944 -0.994 1.708 1.00 0.00 H new ATOM 0 HA SER P 231 10.827 -2.215 0.472 1.00 0.00 H new ATOM 0 HB2 SER P 231 13.616 -3.210 1.167 1.00 0.00 H new ATOM 0 HB3 SER P 231 12.520 -4.146 0.170 1.00 0.00 H new ATOM 0 HG SER P 231 13.911 -2.785 -1.092 1.00 0.00 H new