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 108:sc= 0.826 USER MOD Set 1.2: W 550 HIS : no HE2:sc= 0.348 K(o=1.2,f=-3) USER MOD Single : P 231 SER OG : rot 180:sc= 0 USER MOD Single : W 537 MET CE :methyl -114:sc= -0.385 (180deg=-2.29!) USER MOD Single : W 538 GLN : amide:sc= -0.0539 X(o=-0.054,f=0) USER MOD Single : W 542 ASN : amide:sc= -5.59! C(o=-5.6!,f=-6.3!) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0667 USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot -160:sc= -1.39 USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.106 USER MOD Single : W 562 ASN : amide:sc= -3.08 K(o=-3.1,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.509 -2.268 -0.645 1.00 0.00 N ATOM 128 CA LEU W 531 -5.217 -2.722 -1.148 1.00 0.00 C ATOM 129 C LEU W 531 -5.388 -3.971 -2.014 1.00 0.00 C ATOM 130 O LEU W 531 -5.877 -4.997 -1.540 1.00 0.00 O ATOM 131 CB LEU W 531 -4.270 -3.023 0.018 1.00 0.00 C ATOM 132 CG LEU W 531 -4.540 -2.226 1.295 1.00 0.00 C ATOM 133 CD1 LEU W 531 -3.568 -2.630 2.393 1.00 0.00 C ATOM 134 CD2 LEU W 531 -4.447 -0.733 1.020 1.00 0.00 C ATOM 0 HA LEU W 531 -4.788 -1.928 -1.759 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -4.332 -4.086 0.251 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -3.247 -2.827 -0.305 1.00 0.00 H new ATOM 0 HG LEU W 531 -5.551 -2.451 1.634 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -3.776 -2.052 3.294 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -3.684 -3.692 2.609 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -2.547 -2.436 2.065 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -4.642 -0.181 1.939 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -3.448 -0.492 0.656 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -5.184 -0.455 0.267 1.00 0.00 H new ATOM 146 N PRO W 532 -4.996 -3.900 -3.300 1.00 0.00 N ATOM 147 CA PRO W 532 -5.115 -5.030 -4.234 1.00 0.00 C ATOM 148 C PRO W 532 -4.657 -6.362 -3.628 1.00 0.00 C ATOM 149 O PRO W 532 -4.169 -6.408 -2.498 1.00 0.00 O ATOM 150 CB PRO W 532 -4.215 -4.590 -5.389 1.00 0.00 C ATOM 151 CG PRO W 532 -4.378 -3.115 -5.406 1.00 0.00 C ATOM 152 CD PRO W 532 -4.413 -2.712 -3.960 1.00 0.00 C ATOM 0 HA PRO W 532 -6.146 -5.229 -4.527 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -3.177 -4.878 -5.222 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -4.523 -5.040 -6.333 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -3.553 -2.633 -5.930 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -5.295 -2.825 -5.919 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -3.417 -2.486 -3.579 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -5.023 -1.823 -3.803 1.00 0.00 H new ATOM 160 N PRO W 533 -4.834 -7.470 -4.372 1.00 0.00 N ATOM 161 CA PRO W 533 -4.474 -8.816 -3.918 1.00 0.00 C ATOM 162 C PRO W 533 -3.219 -8.894 -3.071 1.00 0.00 C ATOM 163 O PRO W 533 -3.250 -9.366 -1.935 1.00 0.00 O ATOM 164 CB PRO W 533 -4.271 -9.561 -5.229 1.00 0.00 C ATOM 165 CG PRO W 533 -5.246 -8.939 -6.170 1.00 0.00 C ATOM 166 CD PRO W 533 -5.427 -7.507 -5.725 1.00 0.00 C ATOM 0 HA PRO W 533 -5.243 -9.221 -3.260 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.248 -9.455 -5.591 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -4.459 -10.628 -5.112 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -4.876 -8.982 -7.194 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.196 -9.473 -6.151 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -4.924 -6.814 -6.399 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -6.480 -7.226 -5.706 1.00 0.00 H new ATOM 174 N ARG W 534 -2.117 -8.461 -3.638 1.00 0.00 N ATOM 175 CA ARG W 534 -0.835 -8.513 -2.947 1.00 0.00 C ATOM 176 C ARG W 534 -0.276 -7.122 -2.717 1.00 0.00 C ATOM 177 O ARG W 534 0.719 -6.732 -3.329 1.00 0.00 O ATOM 178 CB ARG W 534 0.164 -9.349 -3.749 1.00 0.00 C ATOM 179 CG ARG W 534 -0.228 -10.813 -3.868 1.00 0.00 C ATOM 180 CD ARG W 534 0.229 -11.613 -2.658 1.00 0.00 C ATOM 181 NE ARG W 534 1.571 -12.159 -2.839 1.00 0.00 N ATOM 182 CZ ARG W 534 2.071 -13.144 -2.101 1.00 0.00 C ATOM 183 NH1 ARG W 534 1.342 -13.688 -1.136 1.00 0.00 N ATOM 184 NH2 ARG W 534 3.302 -13.586 -2.326 1.00 0.00 N ATOM 0 H ARG W 534 -2.075 -8.067 -4.578 1.00 0.00 H new ATOM 0 HA ARG W 534 -0.998 -8.979 -1.975 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.261 -8.925 -4.748 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.144 -9.281 -3.277 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.310 -10.894 -3.971 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.211 -11.236 -4.772 1.00 0.00 H new ATOM 0 HD2 ARG W 534 0.213 -10.975 -1.774 1.00 0.00 H new ATOM 0 HD3 ARG W 534 -0.472 -12.427 -2.476 1.00 0.00 H new ATOM 0 HE ARG W 534 2.157 -11.762 -3.573 1.00 0.00 H new ATOM 0 HH11 ARG W 534 0.396 -13.350 -0.959 1.00 0.00 H new ATOM 0 HH12 ARG W 534 1.727 -14.444 -0.570 1.00 0.00 H new ATOM 0 HH21 ARG W 534 3.866 -13.169 -3.067 1.00 0.00 H new ATOM 0 HH22 ARG W 534 3.684 -14.342 -1.758 1.00 0.00 H new ATOM 198 N TRP W 535 -0.917 -6.377 -1.830 1.00 0.00 N ATOM 199 CA TRP W 535 -0.473 -5.029 -1.530 1.00 0.00 C ATOM 200 C TRP W 535 -0.966 -4.569 -0.164 1.00 0.00 C ATOM 201 O TRP W 535 -2.154 -4.652 0.142 1.00 0.00 O ATOM 202 CB TRP W 535 -0.943 -4.078 -2.625 1.00 0.00 C ATOM 203 CG TRP W 535 -0.190 -4.263 -3.906 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.549 -5.045 -4.967 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.061 -3.667 -4.251 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.399 -4.960 -5.956 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.400 -4.119 -5.540 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.923 -2.789 -3.596 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.569 -3.719 -6.183 1.00 0.00 C ATOM 210 CZ3 TRP W 535 3.083 -2.394 -4.234 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.396 -2.857 -5.517 1.00 0.00 C ATOM 0 H TRP W 535 -1.740 -6.682 -1.310 1.00 0.00 H new ATOM 0 HA TRP W 535 0.616 -5.025 -1.497 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -2.006 -4.235 -2.806 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.826 -3.049 -2.284 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.447 -5.643 -5.020 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.365 -5.443 -6.854 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.688 -2.424 -2.607 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.814 -4.077 -7.172 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.760 -1.717 -3.734 1.00 0.00 H new ATOM 0 HH2 TRP W 535 4.309 -2.527 -5.991 1.00 0.00 H new ATOM 222 N SER W 536 -0.035 -4.088 0.652 1.00 0.00 N ATOM 223 CA SER W 536 -0.356 -3.614 1.992 1.00 0.00 C ATOM 224 C SER W 536 0.001 -2.140 2.145 1.00 0.00 C ATOM 225 O SER W 536 0.383 -1.480 1.178 1.00 0.00 O ATOM 226 CB SER W 536 0.397 -4.440 3.035 1.00 0.00 C ATOM 227 OG SER W 536 -0.340 -5.592 3.406 1.00 0.00 O ATOM 0 H SER W 536 0.952 -4.016 0.407 1.00 0.00 H new ATOM 0 HA SER W 536 -1.429 -3.729 2.147 1.00 0.00 H new ATOM 0 HB2 SER W 536 1.366 -4.738 2.636 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.590 -3.829 3.917 1.00 0.00 H new ATOM 0 HG SER W 536 0.089 -6.390 3.032 1.00 0.00 H new ATOM 233 N MET W 537 -0.124 -1.634 3.364 1.00 0.00 N ATOM 234 CA MET W 537 0.187 -0.240 3.648 1.00 0.00 C ATOM 235 C MET W 537 1.040 -0.124 4.906 1.00 0.00 C ATOM 236 O MET W 537 0.869 -0.890 5.854 1.00 0.00 O ATOM 237 CB MET W 537 -1.102 0.563 3.812 1.00 0.00 C ATOM 238 CG MET W 537 -1.902 0.694 2.526 1.00 0.00 C ATOM 239 SD MET W 537 -2.918 2.182 2.488 1.00 0.00 S ATOM 240 CE MET W 537 -4.169 1.768 3.701 1.00 0.00 C ATOM 0 H MET W 537 -0.439 -2.169 4.173 1.00 0.00 H new ATOM 0 HA MET W 537 0.753 0.164 2.809 1.00 0.00 H new ATOM 0 HB2 MET W 537 -1.723 0.087 4.570 1.00 0.00 H new ATOM 0 HB3 MET W 537 -0.856 1.559 4.181 1.00 0.00 H new ATOM 0 HG2 MET W 537 -1.218 0.704 1.677 1.00 0.00 H new ATOM 0 HG3 MET W 537 -2.542 -0.181 2.410 1.00 0.00 H new ATOM 0 HE1 MET W 537 -5.137 1.675 3.208 1.00 0.00 H new ATOM 0 HE2 MET W 537 -3.913 0.823 4.180 1.00 0.00 H new ATOM 0 HE3 MET W 537 -4.220 2.554 4.454 1.00 0.00 H new ATOM 250 N GLN W 538 1.958 0.835 4.909 1.00 0.00 N ATOM 251 CA GLN W 538 2.837 1.045 6.052 1.00 0.00 C ATOM 252 C GLN W 538 3.496 2.418 5.991 1.00 0.00 C ATOM 253 O GLN W 538 4.077 2.794 4.972 1.00 0.00 O ATOM 254 CB GLN W 538 3.909 -0.046 6.102 1.00 0.00 C ATOM 255 CG GLN W 538 4.709 -0.055 7.394 1.00 0.00 C ATOM 256 CD GLN W 538 4.094 -0.950 8.452 1.00 0.00 C ATOM 257 OE1 GLN W 538 3.691 -0.484 9.518 1.00 0.00 O ATOM 258 NE2 GLN W 538 4.020 -2.244 8.163 1.00 0.00 N ATOM 0 H GLN W 538 2.113 1.479 4.133 1.00 0.00 H new ATOM 0 HA GLN W 538 2.232 0.995 6.957 1.00 0.00 H new ATOM 0 HB2 GLN W 538 3.433 -1.018 5.973 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.592 0.088 5.263 1.00 0.00 H new ATOM 0 HG2 GLN W 538 5.725 -0.390 7.186 1.00 0.00 H new ATOM 0 HG3 GLN W 538 4.781 0.962 7.780 1.00 0.00 H new ATOM 0 HE21 GLN W 538 4.366 -2.587 7.267 1.00 0.00 H new ATOM 0 HE22 GLN W 538 3.617 -2.895 8.837 1.00 0.00 H new ATOM 267 N VAL W 539 3.404 3.162 7.088 1.00 0.00 N ATOM 268 CA VAL W 539 3.994 4.492 7.158 1.00 0.00 C ATOM 269 C VAL W 539 5.491 4.412 7.426 1.00 0.00 C ATOM 270 O VAL W 539 5.932 3.717 8.341 1.00 0.00 O ATOM 271 CB VAL W 539 3.330 5.348 8.254 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.485 4.689 9.617 1.00 0.00 C ATOM 273 CG2 VAL W 539 3.916 6.752 8.263 1.00 0.00 C ATOM 0 H VAL W 539 2.927 2.866 7.940 1.00 0.00 H new ATOM 0 HA VAL W 539 3.824 4.965 6.191 1.00 0.00 H new ATOM 0 HB VAL W 539 2.265 5.424 8.033 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.010 5.309 10.377 1.00 0.00 H new ATOM 0 HG12 VAL W 539 3.012 3.707 9.602 1.00 0.00 H new ATOM 0 HG13 VAL W 539 4.544 4.579 9.849 1.00 0.00 H new ATOM 0 HG21 VAL W 539 3.435 7.342 9.043 1.00 0.00 H new ATOM 0 HG22 VAL W 539 4.987 6.698 8.457 1.00 0.00 H new ATOM 0 HG23 VAL W 539 3.746 7.223 7.295 1.00 0.00 H new ATOM 283 N ALA W 540 6.267 5.125 6.619 1.00 0.00 N ATOM 284 CA ALA W 540 7.716 5.133 6.764 1.00 0.00 C ATOM 285 C ALA W 540 8.198 6.405 7.452 1.00 0.00 C ATOM 286 O ALA W 540 7.489 7.411 7.485 1.00 0.00 O ATOM 287 CB ALA W 540 8.381 4.988 5.403 1.00 0.00 C ATOM 0 H ALA W 540 5.916 5.705 5.857 1.00 0.00 H new ATOM 0 HA ALA W 540 7.995 4.286 7.391 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.464 4.995 5.525 1.00 0.00 H new ATOM 0 HB2 ALA W 540 8.074 4.047 4.946 1.00 0.00 H new ATOM 0 HB3 ALA W 540 8.082 5.817 4.762 1.00 0.00 H new ATOM 293 N PRO W 541 9.425 6.380 7.998 1.00 0.00 N ATOM 294 CA PRO W 541 10.014 7.539 8.672 1.00 0.00 C ATOM 295 C PRO W 541 10.234 8.689 7.700 1.00 0.00 C ATOM 296 O PRO W 541 10.261 9.856 8.092 1.00 0.00 O ATOM 297 CB PRO W 541 11.360 7.022 9.200 1.00 0.00 C ATOM 298 CG PRO W 541 11.281 5.535 9.112 1.00 0.00 C ATOM 299 CD PRO W 541 10.339 5.232 7.982 1.00 0.00 C ATOM 0 HA PRO W 541 9.368 7.927 9.460 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.188 7.406 8.605 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.529 7.345 10.227 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.264 5.103 8.926 1.00 0.00 H new ATOM 0 HG3 PRO W 541 10.918 5.108 10.047 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.864 5.147 7.031 1.00 0.00 H new ATOM 0 HD3 PRO W 541 9.810 4.292 8.139 1.00 0.00 H new ATOM 307 N ASN W 542 10.385 8.343 6.425 1.00 0.00 N ATOM 308 CA ASN W 542 10.596 9.332 5.377 1.00 0.00 C ATOM 309 C ASN W 542 9.563 10.449 5.475 1.00 0.00 C ATOM 310 O ASN W 542 9.809 11.577 5.049 1.00 0.00 O ATOM 311 CB ASN W 542 10.513 8.660 4.005 1.00 0.00 C ATOM 312 CG ASN W 542 10.867 9.600 2.872 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.515 10.626 3.078 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.441 9.252 1.664 1.00 0.00 N ATOM 0 H ASN W 542 10.365 7.379 6.093 1.00 0.00 H new ATOM 0 HA ASN W 542 11.587 9.768 5.505 1.00 0.00 H new ATOM 0 HB2 ASN W 542 11.185 7.802 3.984 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.504 8.278 3.853 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.648 9.844 0.860 1.00 0.00 H new ATOM 0 HD22 ASN W 542 9.907 8.392 1.540 1.00 0.00 H new ATOM 321 N GLY W 543 8.405 10.125 6.043 1.00 0.00 N ATOM 322 CA GLY W 543 7.353 11.109 6.190 1.00 0.00 C ATOM 323 C GLY W 543 6.108 10.765 5.394 1.00 0.00 C ATOM 324 O GLY W 543 5.074 11.417 5.541 1.00 0.00 O ATOM 0 H GLY W 543 8.179 9.198 6.403 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.091 11.199 7.244 1.00 0.00 H new ATOM 0 HA3 GLY W 543 7.725 12.082 5.870 1.00 0.00 H new ATOM 328 N ARG W 544 6.199 9.742 4.545 1.00 0.00 N ATOM 329 CA ARG W 544 5.059 9.333 3.731 1.00 0.00 C ATOM 330 C ARG W 544 4.837 7.829 3.811 1.00 0.00 C ATOM 331 O ARG W 544 5.758 7.067 4.105 1.00 0.00 O ATOM 332 CB ARG W 544 5.265 9.755 2.275 1.00 0.00 C ATOM 333 CG ARG W 544 6.617 9.354 1.709 1.00 0.00 C ATOM 334 CD ARG W 544 7.691 10.370 2.063 1.00 0.00 C ATOM 335 NE ARG W 544 8.316 10.942 0.874 1.00 0.00 N ATOM 336 CZ ARG W 544 9.286 11.850 0.917 1.00 0.00 C ATOM 337 NH1 ARG W 544 9.737 12.287 2.085 1.00 0.00 N ATOM 338 NH2 ARG W 544 9.805 12.322 -0.208 1.00 0.00 N ATOM 0 H ARG W 544 7.043 9.187 4.405 1.00 0.00 H new ATOM 0 HA ARG W 544 4.172 9.830 4.124 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.479 9.313 1.663 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.156 10.837 2.201 1.00 0.00 H new ATOM 0 HG2 ARG W 544 6.899 8.375 2.096 1.00 0.00 H new ATOM 0 HG3 ARG W 544 6.546 9.260 0.625 1.00 0.00 H new ATOM 0 HD2 ARG W 544 7.252 11.168 2.661 1.00 0.00 H new ATOM 0 HD3 ARG W 544 8.453 9.892 2.679 1.00 0.00 H new ATOM 0 HE ARG W 544 7.990 10.628 -0.040 1.00 0.00 H new ATOM 0 HH11 ARG W 544 9.340 11.926 2.952 1.00 0.00 H new ATOM 0 HH12 ARG W 544 10.481 12.984 2.116 1.00 0.00 H new ATOM 0 HH21 ARG W 544 9.460 11.988 -1.108 1.00 0.00 H new ATOM 0 HH22 ARG W 544 10.549 13.019 -0.173 1.00 0.00 H new ATOM 352 N THR W 545 3.606 7.407 3.541 1.00 0.00 N ATOM 353 CA THR W 545 3.259 5.995 3.574 1.00 0.00 C ATOM 354 C THR W 545 3.579 5.330 2.246 1.00 0.00 C ATOM 355 O THR W 545 3.476 5.951 1.187 1.00 0.00 O ATOM 356 CB THR W 545 1.769 5.776 3.890 1.00 0.00 C ATOM 357 OG1 THR W 545 0.997 6.884 3.413 1.00 0.00 O ATOM 358 CG2 THR W 545 1.553 5.606 5.386 1.00 0.00 C ATOM 0 H THR W 545 2.833 8.026 3.297 1.00 0.00 H new ATOM 0 HA THR W 545 3.855 5.546 4.368 1.00 0.00 H new ATOM 0 HB THR W 545 1.444 4.866 3.386 1.00 0.00 H new ATOM 0 HG1 THR W 545 0.050 6.735 3.617 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.492 5.453 5.585 1.00 0.00 H new ATOM 0 HG22 THR W 545 2.117 4.743 5.739 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.894 6.501 5.907 1.00 0.00 H new ATOM 366 N PHE W 546 3.969 4.066 2.307 1.00 0.00 N ATOM 367 CA PHE W 546 4.305 3.321 1.107 1.00 0.00 C ATOM 368 C PHE W 546 3.396 2.109 0.943 1.00 0.00 C ATOM 369 O PHE W 546 2.470 1.903 1.727 1.00 0.00 O ATOM 370 CB PHE W 546 5.767 2.881 1.150 1.00 0.00 C ATOM 371 CG PHE W 546 6.173 2.264 2.457 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.354 3.050 3.585 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.376 0.896 2.558 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.728 2.482 4.789 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.750 0.324 3.758 1.00 0.00 C ATOM 376 CZ PHE W 546 6.927 1.118 4.875 1.00 0.00 C ATOM 0 H PHE W 546 4.060 3.537 3.174 1.00 0.00 H new ATOM 0 HA PHE W 546 4.156 3.976 0.249 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.945 2.164 0.349 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.403 3.744 0.953 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.201 4.117 3.522 1.00 0.00 H new ATOM 0 HD2 PHE W 546 6.240 0.271 1.688 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.864 3.104 5.661 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.904 -0.743 3.823 1.00 0.00 H new ATOM 0 HZ PHE W 546 7.221 0.673 5.814 1.00 0.00 H new ATOM 386 N PHE W 547 3.670 1.308 -0.080 1.00 0.00 N ATOM 387 CA PHE W 547 2.882 0.115 -0.350 1.00 0.00 C ATOM 388 C PHE W 547 3.782 -1.109 -0.430 1.00 0.00 C ATOM 389 O PHE W 547 4.790 -1.107 -1.135 1.00 0.00 O ATOM 390 CB PHE W 547 2.095 0.280 -1.649 1.00 0.00 C ATOM 391 CG PHE W 547 0.620 0.460 -1.430 1.00 0.00 C ATOM 392 CD1 PHE W 547 0.133 1.572 -0.760 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.282 -0.484 -1.893 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.224 1.737 -0.556 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.639 -0.325 -1.693 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.111 0.787 -1.025 1.00 0.00 C ATOM 0 H PHE W 547 4.434 1.465 -0.737 1.00 0.00 H new ATOM 0 HA PHE W 547 2.176 -0.026 0.469 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.482 1.141 -2.194 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.258 -0.595 -2.278 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.822 2.318 -0.393 1.00 0.00 H new ATOM 0 HD2 PHE W 547 0.081 -1.356 -2.417 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.590 2.607 -0.031 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.330 -1.070 -2.059 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.172 0.914 -0.869 1.00 0.00 H new ATOM 406 N ILE W 548 3.418 -2.145 0.310 1.00 0.00 N ATOM 407 CA ILE W 548 4.196 -3.375 0.342 1.00 0.00 C ATOM 408 C ILE W 548 3.713 -4.369 -0.711 1.00 0.00 C ATOM 409 O ILE W 548 2.578 -4.838 -0.662 1.00 0.00 O ATOM 410 CB ILE W 548 4.121 -4.019 1.740 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.771 -3.099 2.771 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.790 -5.389 1.757 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.777 -2.417 3.687 1.00 0.00 C ATOM 0 H ILE W 548 2.585 -2.159 0.899 1.00 0.00 H new ATOM 0 HA ILE W 548 5.231 -3.117 0.117 1.00 0.00 H new ATOM 0 HB ILE W 548 3.070 -4.159 1.994 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.469 -3.679 3.374 1.00 0.00 H new ATOM 0 HG13 ILE W 548 5.354 -2.339 2.251 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.720 -5.816 2.757 1.00 0.00 H new ATOM 0 HG22 ILE W 548 4.290 -6.047 1.046 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.839 -5.285 1.480 1.00 0.00 H new ATOM 0 HD11 ILE W 548 4.310 -1.780 4.393 1.00 0.00 H new ATOM 0 HD12 ILE W 548 3.093 -1.809 3.094 1.00 0.00 H new ATOM 0 HD13 ILE W 548 3.211 -3.170 4.235 1.00 0.00 H new ATOM 425 N ASP W 549 4.590 -4.693 -1.656 1.00 0.00 N ATOM 426 CA ASP W 549 4.261 -5.637 -2.716 1.00 0.00 C ATOM 427 C ASP W 549 4.608 -7.062 -2.297 1.00 0.00 C ATOM 428 O ASP W 549 5.754 -7.496 -2.427 1.00 0.00 O ATOM 429 CB ASP W 549 5.008 -5.273 -4.000 1.00 0.00 C ATOM 430 CG ASP W 549 4.419 -5.944 -5.225 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.469 -6.739 -5.067 1.00 0.00 O ATOM 432 OD2 ASP W 549 4.909 -5.676 -6.343 1.00 0.00 O ATOM 0 H ASP W 549 5.536 -4.314 -1.708 1.00 0.00 H new ATOM 0 HA ASP W 549 3.188 -5.582 -2.901 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.985 -4.192 -4.136 1.00 0.00 H new ATOM 0 HB3 ASP W 549 6.055 -5.560 -3.901 1.00 0.00 H new ATOM 437 N HIS W 550 3.614 -7.783 -1.790 1.00 0.00 N ATOM 438 CA HIS W 550 3.816 -9.158 -1.347 1.00 0.00 C ATOM 439 C HIS W 550 4.248 -10.052 -2.506 1.00 0.00 C ATOM 440 O HIS W 550 5.007 -11.003 -2.320 1.00 0.00 O ATOM 441 CB HIS W 550 2.532 -9.706 -0.720 1.00 0.00 C ATOM 442 CG HIS W 550 2.125 -8.993 0.532 1.00 0.00 C ATOM 443 ND1 HIS W 550 2.083 -9.641 1.742 1.00 0.00 N ATOM 444 CD2 HIS W 550 1.757 -7.700 0.708 1.00 0.00 C ATOM 445 CE1 HIS W 550 1.692 -8.738 2.622 1.00 0.00 C ATOM 446 NE2 HIS W 550 1.482 -7.546 2.043 1.00 0.00 N ATOM 0 H HIS W 550 2.661 -7.439 -1.676 1.00 0.00 H new ATOM 0 HA HIS W 550 4.610 -9.157 -0.600 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.723 -9.635 -1.448 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.669 -10.764 -0.497 1.00 0.00 H new ATOM 0 HD1 HIS W 550 2.308 -10.619 1.924 1.00 0.00 H new ATOM 0 HD2 HIS W 550 1.693 -6.939 -0.055 1.00 0.00 H new ATOM 0 HE1 HIS W 550 1.558 -8.934 3.676 1.00 0.00 H new ATOM 454 N ALA W 551 3.758 -9.741 -3.703 1.00 0.00 N ATOM 455 CA ALA W 551 4.091 -10.518 -4.891 1.00 0.00 C ATOM 456 C ALA W 551 5.598 -10.564 -5.122 1.00 0.00 C ATOM 457 O ALA W 551 6.170 -11.633 -5.333 1.00 0.00 O ATOM 458 CB ALA W 551 3.387 -9.942 -6.110 1.00 0.00 C ATOM 0 H ALA W 551 3.129 -8.956 -3.875 1.00 0.00 H new ATOM 0 HA ALA W 551 3.747 -11.540 -4.731 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.644 -10.531 -6.991 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.308 -9.972 -5.955 1.00 0.00 H new ATOM 0 HB3 ALA W 551 3.704 -8.910 -6.259 1.00 0.00 H new ATOM 464 N SER W 552 6.235 -9.398 -5.085 1.00 0.00 N ATOM 465 CA SER W 552 7.676 -9.307 -5.296 1.00 0.00 C ATOM 466 C SER W 552 8.438 -9.205 -3.973 1.00 0.00 C ATOM 467 O SER W 552 9.669 -9.231 -3.962 1.00 0.00 O ATOM 468 CB SER W 552 8.005 -8.097 -6.170 1.00 0.00 C ATOM 469 OG SER W 552 8.827 -8.466 -7.264 1.00 0.00 O ATOM 0 H SER W 552 5.777 -8.503 -4.911 1.00 0.00 H new ATOM 0 HA SER W 552 7.991 -10.221 -5.799 1.00 0.00 H new ATOM 0 HB2 SER W 552 7.082 -7.650 -6.539 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.510 -7.339 -5.571 1.00 0.00 H new ATOM 0 HG SER W 552 9.022 -7.675 -7.808 1.00 0.00 H new ATOM 475 N ARG W 553 7.712 -9.085 -2.863 1.00 0.00 N ATOM 476 CA ARG W 553 8.341 -8.976 -1.553 1.00 0.00 C ATOM 477 C ARG W 553 9.148 -7.687 -1.445 1.00 0.00 C ATOM 478 O ARG W 553 10.306 -7.700 -1.028 1.00 0.00 O ATOM 479 CB ARG W 553 9.249 -10.179 -1.294 1.00 0.00 C ATOM 480 CG ARG W 553 8.517 -11.510 -1.320 1.00 0.00 C ATOM 481 CD ARG W 553 7.488 -11.600 -0.207 1.00 0.00 C ATOM 482 NE ARG W 553 7.210 -12.983 0.170 1.00 0.00 N ATOM 483 CZ ARG W 553 8.053 -13.740 0.865 1.00 0.00 C ATOM 484 NH1 ARG W 553 9.220 -13.247 1.257 1.00 0.00 N ATOM 485 NH2 ARG W 553 7.728 -14.989 1.171 1.00 0.00 N ATOM 0 H ARG W 553 6.692 -9.061 -2.847 1.00 0.00 H new ATOM 0 HA ARG W 553 7.552 -8.958 -0.801 1.00 0.00 H new ATOM 0 HB2 ARG W 553 10.040 -10.194 -2.043 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.731 -10.058 -0.324 1.00 0.00 H new ATOM 0 HG2 ARG W 553 8.024 -11.637 -2.284 1.00 0.00 H new ATOM 0 HG3 ARG W 553 9.235 -12.324 -1.220 1.00 0.00 H new ATOM 0 HD2 ARG W 553 7.847 -11.052 0.664 1.00 0.00 H new ATOM 0 HD3 ARG W 553 6.564 -11.119 -0.528 1.00 0.00 H new ATOM 0 HE ARG W 553 6.320 -13.391 -0.116 1.00 0.00 H new ATOM 0 HH11 ARG W 553 9.471 -12.286 1.025 1.00 0.00 H new ATOM 0 HH12 ARG W 553 9.866 -13.829 1.790 1.00 0.00 H new ATOM 0 HH21 ARG W 553 6.830 -15.370 0.873 1.00 0.00 H new ATOM 0 HH22 ARG W 553 8.376 -15.569 1.704 1.00 0.00 H new ATOM 499 N ARG W 554 8.529 -6.574 -1.824 1.00 0.00 N ATOM 500 CA ARG W 554 9.189 -5.276 -1.772 1.00 0.00 C ATOM 501 C ARG W 554 8.208 -4.184 -1.360 1.00 0.00 C ATOM 502 O ARG W 554 7.139 -4.467 -0.820 1.00 0.00 O ATOM 503 CB ARG W 554 9.803 -4.938 -3.132 1.00 0.00 C ATOM 504 CG ARG W 554 10.532 -6.106 -3.777 1.00 0.00 C ATOM 505 CD ARG W 554 10.856 -5.822 -5.234 1.00 0.00 C ATOM 506 NE ARG W 554 12.217 -5.323 -5.403 1.00 0.00 N ATOM 507 CZ ARG W 554 13.292 -6.104 -5.407 1.00 0.00 C ATOM 508 NH1 ARG W 554 13.164 -7.414 -5.253 1.00 0.00 N ATOM 509 NH2 ARG W 554 14.497 -5.574 -5.567 1.00 0.00 N ATOM 0 H ARG W 554 7.570 -6.546 -2.171 1.00 0.00 H new ATOM 0 HA ARG W 554 9.982 -5.329 -1.026 1.00 0.00 H new ATOM 0 HB2 ARG W 554 9.014 -4.597 -3.803 1.00 0.00 H new ATOM 0 HB3 ARG W 554 10.499 -4.108 -3.011 1.00 0.00 H new ATOM 0 HG2 ARG W 554 11.453 -6.308 -3.231 1.00 0.00 H new ATOM 0 HG3 ARG W 554 9.917 -7.003 -3.708 1.00 0.00 H new ATOM 0 HD2 ARG W 554 10.729 -6.733 -5.818 1.00 0.00 H new ATOM 0 HD3 ARG W 554 10.150 -5.090 -5.627 1.00 0.00 H new ATOM 0 HE ARG W 554 12.350 -4.319 -5.525 1.00 0.00 H new ATOM 0 HH11 ARG W 554 12.239 -7.825 -5.131 1.00 0.00 H new ATOM 0 HH12 ARG W 554 13.991 -8.011 -5.257 1.00 0.00 H new ATOM 0 HH21 ARG W 554 14.599 -4.566 -5.687 1.00 0.00 H new ATOM 0 HH22 ARG W 554 15.322 -6.174 -5.570 1.00 0.00 H new ATOM 523 N THR W 555 8.579 -2.935 -1.620 1.00 0.00 N ATOM 524 CA THR W 555 7.733 -1.800 -1.279 1.00 0.00 C ATOM 525 C THR W 555 7.870 -0.685 -2.309 1.00 0.00 C ATOM 526 O THR W 555 8.875 -0.599 -3.015 1.00 0.00 O ATOM 527 CB THR W 555 8.074 -1.238 0.113 1.00 0.00 C ATOM 528 OG1 THR W 555 9.467 -0.909 0.180 1.00 0.00 O ATOM 529 CG2 THR W 555 7.733 -2.244 1.202 1.00 0.00 C ATOM 0 H THR W 555 9.461 -2.684 -2.066 1.00 0.00 H new ATOM 0 HA THR W 555 6.706 -2.165 -1.272 1.00 0.00 H new ATOM 0 HB THR W 555 7.480 -0.338 0.273 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.748 -0.866 1.118 1.00 0.00 H new ATOM 0 HG21 THR W 555 7.983 -1.824 2.176 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.667 -2.471 1.167 1.00 0.00 H new ATOM 0 HG23 THR W 555 8.304 -3.159 1.044 1.00 0.00 H new ATOM 537 N THR W 556 6.854 0.168 -2.390 1.00 0.00 N ATOM 538 CA THR W 556 6.863 1.279 -3.332 1.00 0.00 C ATOM 539 C THR W 556 6.129 2.488 -2.762 1.00 0.00 C ATOM 540 O THR W 556 5.383 2.374 -1.790 1.00 0.00 O ATOM 541 CB THR W 556 6.220 0.886 -4.675 1.00 0.00 C ATOM 542 OG1 THR W 556 6.415 1.931 -5.636 1.00 0.00 O ATOM 543 CG2 THR W 556 4.732 0.614 -4.509 1.00 0.00 C ATOM 0 H THR W 556 6.014 0.110 -1.814 1.00 0.00 H new ATOM 0 HA THR W 556 7.908 1.539 -3.503 1.00 0.00 H new ATOM 0 HB THR W 556 6.701 -0.027 -5.027 1.00 0.00 H new ATOM 0 HG1 THR W 556 6.005 1.673 -6.488 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.303 0.339 -5.472 1.00 0.00 H new ATOM 0 HG22 THR W 556 4.588 -0.202 -3.801 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.238 1.510 -4.135 1.00 0.00 H new ATOM 551 N TRP W 557 6.348 3.646 -3.373 1.00 0.00 N ATOM 552 CA TRP W 557 5.710 4.880 -2.930 1.00 0.00 C ATOM 553 C TRP W 557 4.406 5.131 -3.683 1.00 0.00 C ATOM 554 O TRP W 557 3.903 6.254 -3.704 1.00 0.00 O ATOM 555 CB TRP W 557 6.653 6.062 -3.145 1.00 0.00 C ATOM 556 CG TRP W 557 7.810 6.083 -2.197 1.00 0.00 C ATOM 557 CD1 TRP W 557 9.135 6.117 -2.517 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.740 6.074 -0.770 1.00 0.00 C ATOM 559 NE1 TRP W 557 9.896 6.130 -1.372 1.00 0.00 N ATOM 560 CE2 TRP W 557 9.060 6.105 -0.285 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.685 6.044 0.143 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.353 6.106 1.076 1.00 0.00 C ATOM 563 CZ3 TRP W 557 6.977 6.045 1.495 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.301 6.078 1.949 1.00 0.00 C ATOM 0 H TRP W 557 6.964 3.757 -4.178 1.00 0.00 H new ATOM 0 HA TRP W 557 5.483 4.776 -1.869 1.00 0.00 H new ATOM 0 HB2 TRP W 557 7.031 6.033 -4.167 1.00 0.00 H new ATOM 0 HB3 TRP W 557 6.090 6.989 -3.039 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.529 6.132 -3.522 1.00 0.00 H new ATOM 0 HE1 TRP W 557 10.915 6.154 -1.337 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.661 6.020 -0.199 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.373 6.128 1.429 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.170 6.020 2.212 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.496 6.081 3.011 1.00 0.00 H new ATOM 575 N ILE W 558 3.871 4.090 -4.311 1.00 0.00 N ATOM 576 CA ILE W 558 2.637 4.219 -5.073 1.00 0.00 C ATOM 577 C ILE W 558 1.664 3.092 -4.749 1.00 0.00 C ATOM 578 O ILE W 558 2.074 1.969 -4.455 1.00 0.00 O ATOM 579 CB ILE W 558 2.927 4.229 -6.583 1.00 0.00 C ATOM 580 CG1 ILE W 558 4.105 5.164 -6.884 1.00 0.00 C ATOM 581 CG2 ILE W 558 1.685 4.640 -7.364 1.00 0.00 C ATOM 582 CD1 ILE W 558 3.739 6.634 -6.888 1.00 0.00 C ATOM 0 H ILE W 558 4.271 3.152 -4.307 1.00 0.00 H new ATOM 0 HA ILE W 558 2.179 5.166 -4.789 1.00 0.00 H new ATOM 0 HB ILE W 558 3.199 3.222 -6.898 1.00 0.00 H new ATOM 0 HG12 ILE W 558 4.887 4.997 -6.143 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.525 4.902 -7.855 1.00 0.00 H new ATOM 0 HG21 ILE W 558 1.910 4.641 -8.431 1.00 0.00 H new ATOM 0 HG22 ILE W 558 0.879 3.934 -7.164 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.376 5.639 -7.057 1.00 0.00 H new ATOM 0 HD11 ILE W 558 4.625 7.229 -7.108 1.00 0.00 H new ATOM 0 HD12 ILE W 558 2.980 6.818 -7.648 1.00 0.00 H new ATOM 0 HD13 ILE W 558 3.348 6.914 -5.910 1.00 0.00 H new ATOM 594 N ASP W 559 0.373 3.402 -4.802 1.00 0.00 N ATOM 595 CA ASP W 559 -0.661 2.417 -4.512 1.00 0.00 C ATOM 596 C ASP W 559 -1.330 1.931 -5.801 1.00 0.00 C ATOM 597 O ASP W 559 -1.933 2.721 -6.528 1.00 0.00 O ATOM 598 CB ASP W 559 -1.708 3.018 -3.573 1.00 0.00 C ATOM 599 CG ASP W 559 -2.146 4.406 -4.000 1.00 0.00 C ATOM 600 OD1 ASP W 559 -1.976 4.743 -5.191 1.00 0.00 O ATOM 601 OD2 ASP W 559 -2.659 5.156 -3.144 1.00 0.00 O ATOM 0 H ASP W 559 0.018 4.327 -5.043 1.00 0.00 H new ATOM 0 HA ASP W 559 -0.192 1.561 -4.026 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.578 2.362 -3.537 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -1.301 3.064 -2.563 1.00 0.00 H new ATOM 606 N PRO W 560 -1.227 0.624 -6.112 1.00 0.00 N ATOM 607 CA PRO W 560 -1.821 0.054 -7.324 1.00 0.00 C ATOM 608 C PRO W 560 -3.324 0.296 -7.416 1.00 0.00 C ATOM 609 O PRO W 560 -3.891 0.315 -8.508 1.00 0.00 O ATOM 610 CB PRO W 560 -1.532 -1.450 -7.217 1.00 0.00 C ATOM 611 CG PRO W 560 -1.097 -1.687 -5.809 1.00 0.00 C ATOM 612 CD PRO W 560 -0.521 -0.391 -5.316 1.00 0.00 C ATOM 0 HA PRO W 560 -1.402 0.516 -8.218 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -2.420 -2.036 -7.455 1.00 0.00 H new ATOM 0 HB3 PRO W 560 -0.755 -1.749 -7.921 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.939 -1.998 -5.190 1.00 0.00 H new ATOM 0 HG3 PRO W 560 -0.355 -2.484 -5.761 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -0.694 -0.255 -4.248 1.00 0.00 H new ATOM 0 HD3 PRO W 560 0.557 -0.346 -5.473 1.00 0.00 H new ATOM 620 N ARG W 561 -3.968 0.475 -6.268 1.00 0.00 N ATOM 621 CA ARG W 561 -5.407 0.707 -6.232 1.00 0.00 C ATOM 622 C ARG W 561 -5.810 1.819 -7.197 1.00 0.00 C ATOM 623 O ARG W 561 -6.859 1.746 -7.837 1.00 0.00 O ATOM 624 CB ARG W 561 -5.857 1.058 -4.813 1.00 0.00 C ATOM 625 CG ARG W 561 -4.913 2.002 -4.089 1.00 0.00 C ATOM 626 CD ARG W 561 -5.669 2.995 -3.221 1.00 0.00 C ATOM 627 NE ARG W 561 -5.416 2.779 -1.799 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.641 3.695 -0.863 1.00 0.00 C ATOM 629 NH1 ARG W 561 -6.121 4.885 -1.198 1.00 0.00 N ATOM 630 NH2 ARG W 561 -5.385 3.424 0.410 1.00 0.00 N ATOM 0 H ARG W 561 -3.518 0.464 -5.353 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.901 -0.213 -6.544 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.847 1.512 -4.857 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.953 0.139 -4.234 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -4.226 1.426 -3.469 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -4.308 2.542 -4.818 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -5.377 4.010 -3.492 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -6.738 2.908 -3.417 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.046 1.874 -1.508 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -6.318 5.099 -2.176 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -6.293 5.587 -0.478 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -5.014 2.511 0.672 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -5.559 4.129 1.126 1.00 0.00 H new ATOM 644 N ASN W 562 -4.974 2.847 -7.298 1.00 0.00 N ATOM 645 CA ASN W 562 -5.254 3.970 -8.188 1.00 0.00 C ATOM 646 C ASN W 562 -3.965 4.598 -8.714 1.00 0.00 C ATOM 647 O ASN W 562 -3.963 5.748 -9.156 1.00 0.00 O ATOM 648 CB ASN W 562 -6.098 5.033 -7.471 1.00 0.00 C ATOM 649 CG ASN W 562 -5.810 5.111 -5.982 1.00 0.00 C ATOM 650 OD1 ASN W 562 -6.725 5.070 -5.159 1.00 0.00 O ATOM 651 ND2 ASN W 562 -4.534 5.223 -5.630 1.00 0.00 N ATOM 0 H ASN W 562 -4.100 2.927 -6.777 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.817 3.582 -9.037 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -5.909 6.006 -7.924 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -7.155 4.812 -7.620 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -4.280 5.279 -4.644 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -3.808 5.253 -6.346 1.00 0.00 H new ATOM 658 N GLY W 563 -2.873 3.839 -8.672 1.00 0.00 N ATOM 659 CA GLY W 563 -1.596 4.341 -9.154 1.00 0.00 C ATOM 660 C GLY W 563 -1.302 5.757 -8.691 1.00 0.00 C ATOM 661 O GLY W 563 -1.112 6.656 -9.510 1.00 0.00 O ATOM 0 H GLY W 563 -2.849 2.885 -8.313 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.800 3.680 -8.812 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.588 4.312 -10.244 1.00 0.00 H new ATOM 727 N GLY P 228 13.559 6.717 1.496 1.00 0.00 N ATOM 728 CA GLY P 228 13.458 6.013 2.761 1.00 0.00 C ATOM 729 C GLY P 228 12.518 4.820 2.707 1.00 0.00 C ATOM 730 O GLY P 228 12.270 4.177 3.726 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.449 5.673 3.061 1.00 0.00 H new ATOM 0 HA3 GLY P 228 13.113 6.705 3.529 1.00 0.00 H new ATOM 734 N LEU P 229 11.992 4.521 1.519 1.00 0.00 N ATOM 735 CA LEU P 229 11.075 3.398 1.350 1.00 0.00 C ATOM 736 C LEU P 229 11.631 2.128 1.994 1.00 0.00 C ATOM 737 O LEU P 229 12.514 1.478 1.435 1.00 0.00 O ATOM 738 CB LEU P 229 10.814 3.152 -0.137 1.00 0.00 C ATOM 739 CG LEU P 229 9.883 1.978 -0.446 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.450 2.461 -0.603 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.343 1.250 -1.699 1.00 0.00 C ATOM 0 H LEU P 229 12.186 5.040 0.663 1.00 0.00 H new ATOM 0 HA LEU P 229 10.138 3.652 1.846 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.388 4.057 -0.570 1.00 0.00 H new ATOM 0 HB3 LEU P 229 11.769 2.979 -0.634 1.00 0.00 H new ATOM 0 HG LEU P 229 9.919 1.279 0.390 1.00 0.00 H new ATOM 0 HD11 LEU P 229 7.802 1.612 -0.822 1.00 0.00 H new ATOM 0 HD12 LEU P 229 8.123 2.938 0.321 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.396 3.180 -1.421 1.00 0.00 H new ATOM 0 HD21 LEU P 229 9.670 0.418 -1.904 1.00 0.00 H new ATOM 0 HD22 LEU P 229 10.336 1.939 -2.543 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.354 0.870 -1.549 1.00 0.00 H new ATOM 753 N PRO P 230 11.117 1.753 3.180 1.00 0.00 N ATOM 754 CA PRO P 230 11.566 0.552 3.891 1.00 0.00 C ATOM 755 C PRO P 230 11.206 -0.723 3.137 1.00 0.00 C ATOM 756 O PRO P 230 10.060 -1.170 3.164 1.00 0.00 O ATOM 757 CB PRO P 230 10.815 0.610 5.230 1.00 0.00 C ATOM 758 CG PRO P 230 10.291 2.004 5.331 1.00 0.00 C ATOM 759 CD PRO P 230 10.062 2.459 3.920 1.00 0.00 C ATOM 0 HA PRO P 230 12.650 0.530 4.005 1.00 0.00 H new ATOM 0 HB2 PRO P 230 10.004 -0.117 5.257 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.479 0.379 6.063 1.00 0.00 H new ATOM 0 HG2 PRO P 230 9.365 2.033 5.906 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.003 2.653 5.840 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.068 2.190 3.564 1.00 0.00 H new ATOM 0 HD3 PRO P 230 10.153 3.541 3.823 1.00 0.00 H new ATOM 767 N SER P 231 12.191 -1.303 2.458 1.00 0.00 N ATOM 768 CA SER P 231 11.979 -2.524 1.689 1.00 0.00 C ATOM 769 C SER P 231 11.246 -3.576 2.516 1.00 0.00 C ATOM 770 O SER P 231 11.182 -3.484 3.742 1.00 0.00 O ATOM 771 CB SER P 231 13.315 -3.083 1.201 1.00 0.00 C ATOM 772 OG SER P 231 14.191 -3.334 2.287 1.00 0.00 O ATOM 0 H SER P 231 13.146 -0.946 2.425 1.00 0.00 H new ATOM 0 HA SER P 231 11.360 -2.274 0.828 1.00 0.00 H new ATOM 0 HB2 SER P 231 13.146 -4.006 0.646 1.00 0.00 H new ATOM 0 HB3 SER P 231 13.778 -2.377 0.512 1.00 0.00 H new ATOM 0 HG SER P 231 15.038 -3.693 1.948 1.00 0.00 H new