USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=6 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 33:sc= 0.173 USER MOD Set 1.2: W 550 HIS : no HD1:sc= 0 X(o=0.17,f=0.16) USER MOD Single : P 231 SER OG : rot 180:sc= 0 USER MOD Single : W 537 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : W 538 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : W 542 ASN : amide:sc= -1.47! X(o=-1.5!,f=-1.3) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0688 USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot -4:sc= -1.94 USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.0709 USER MOD Single : W 562 ASN : amide:sc= -0.053 K(o=-0.053,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.287 -2.709 -0.338 1.00 0.00 N ATOM 128 CA LEU W 531 -5.075 -3.036 -1.079 1.00 0.00 C ATOM 129 C LEU W 531 -5.312 -4.272 -1.939 1.00 0.00 C ATOM 130 O LEU W 531 -6.026 -5.188 -1.530 1.00 0.00 O ATOM 131 CB LEU W 531 -3.905 -3.281 -0.120 1.00 0.00 C ATOM 132 CG LEU W 531 -3.814 -2.309 1.059 1.00 0.00 C ATOM 133 CD1 LEU W 531 -3.789 -3.069 2.376 1.00 0.00 C ATOM 134 CD2 LEU W 531 -2.584 -1.428 0.929 1.00 0.00 C ATOM 0 HA LEU W 531 -4.823 -2.193 -1.723 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -3.983 -4.295 0.271 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -2.975 -3.228 -0.686 1.00 0.00 H new ATOM 0 HG LEU W 531 -4.697 -1.670 1.047 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -3.724 -2.362 3.203 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -4.701 -3.658 2.473 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -2.924 -3.732 2.397 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -2.536 -0.743 1.776 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -1.690 -2.051 0.915 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -2.642 -0.856 0.003 1.00 0.00 H new ATOM 146 N PRO W 532 -4.736 -4.309 -3.153 1.00 0.00 N ATOM 147 CA PRO W 532 -4.908 -5.437 -4.074 1.00 0.00 C ATOM 148 C PRO W 532 -4.644 -6.796 -3.422 1.00 0.00 C ATOM 149 O PRO W 532 -4.474 -6.895 -2.207 1.00 0.00 O ATOM 150 CB PRO W 532 -3.889 -5.150 -5.174 1.00 0.00 C ATOM 151 CG PRO W 532 -3.752 -3.671 -5.173 1.00 0.00 C ATOM 152 CD PRO W 532 -3.893 -3.248 -3.735 1.00 0.00 C ATOM 0 HA PRO W 532 -5.935 -5.511 -4.432 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.936 -5.638 -4.970 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -4.234 -5.517 -6.141 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.786 -3.367 -5.577 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.518 -3.207 -5.794 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -2.925 -3.184 -3.237 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.362 -2.268 -3.648 1.00 0.00 H new ATOM 160 N PRO W 533 -4.643 -7.872 -4.230 1.00 0.00 N ATOM 161 CA PRO W 533 -4.446 -9.246 -3.741 1.00 0.00 C ATOM 162 C PRO W 533 -3.086 -9.526 -3.126 1.00 0.00 C ATOM 163 O PRO W 533 -2.919 -10.510 -2.406 1.00 0.00 O ATOM 164 CB PRO W 533 -4.612 -10.106 -4.992 1.00 0.00 C ATOM 165 CG PRO W 533 -5.319 -9.242 -5.979 1.00 0.00 C ATOM 166 CD PRO W 533 -4.877 -7.842 -5.683 1.00 0.00 C ATOM 0 HA PRO W 533 -5.151 -9.447 -2.935 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.645 -10.430 -5.376 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -5.187 -11.006 -4.776 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -5.064 -9.525 -7.000 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.400 -9.340 -5.881 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -3.973 -7.579 -6.233 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.639 -7.112 -5.955 1.00 0.00 H new ATOM 174 N ARG W 534 -2.119 -8.692 -3.420 1.00 0.00 N ATOM 175 CA ARG W 534 -0.776 -8.904 -2.893 1.00 0.00 C ATOM 176 C ARG W 534 -0.128 -7.598 -2.480 1.00 0.00 C ATOM 177 O ARG W 534 0.994 -7.295 -2.884 1.00 0.00 O ATOM 178 CB ARG W 534 0.091 -9.614 -3.931 1.00 0.00 C ATOM 179 CG ARG W 534 -0.233 -11.092 -4.079 1.00 0.00 C ATOM 180 CD ARG W 534 0.404 -11.914 -2.970 1.00 0.00 C ATOM 181 NE ARG W 534 0.003 -13.317 -3.027 1.00 0.00 N ATOM 182 CZ ARG W 534 0.628 -14.289 -2.370 1.00 0.00 C ATOM 183 NH1 ARG W 534 1.677 -14.008 -1.607 1.00 0.00 N ATOM 184 NH2 ARG W 534 0.206 -15.541 -2.472 1.00 0.00 N ATOM 0 H ARG W 534 -2.225 -7.868 -4.012 1.00 0.00 H new ATOM 0 HA ARG W 534 -0.862 -9.531 -2.005 1.00 0.00 H new ATOM 0 HB2 ARG W 534 -0.036 -9.123 -4.896 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.139 -9.505 -3.653 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.314 -11.232 -4.063 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.120 -11.448 -5.047 1.00 0.00 H new ATOM 0 HD2 ARG W 534 1.489 -11.844 -3.045 1.00 0.00 H new ATOM 0 HD3 ARG W 534 0.124 -11.496 -2.003 1.00 0.00 H new ATOM 0 HE ARG W 534 -0.801 -13.565 -3.603 1.00 0.00 H new ATOM 0 HH11 ARG W 534 2.004 -13.045 -1.524 1.00 0.00 H new ATOM 0 HH12 ARG W 534 2.156 -14.755 -1.103 1.00 0.00 H new ATOM 0 HH21 ARG W 534 -0.601 -15.761 -3.056 1.00 0.00 H new ATOM 0 HH22 ARG W 534 0.688 -16.284 -1.967 1.00 0.00 H new ATOM 198 N TRP W 535 -0.837 -6.823 -1.674 1.00 0.00 N ATOM 199 CA TRP W 535 -0.308 -5.546 -1.220 1.00 0.00 C ATOM 200 C TRP W 535 -0.739 -5.209 0.202 1.00 0.00 C ATOM 201 O TRP W 535 -1.620 -5.851 0.775 1.00 0.00 O ATOM 202 CB TRP W 535 -0.739 -4.437 -2.170 1.00 0.00 C ATOM 203 CG TRP W 535 -0.154 -4.583 -3.536 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.498 -5.506 -4.480 1.00 0.00 C ATOM 205 CD2 TRP W 535 0.889 -3.792 -4.107 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.259 -5.329 -5.611 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.121 -4.280 -5.406 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.646 -2.712 -3.646 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.081 -3.723 -6.247 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.598 -2.161 -4.481 1.00 0.00 C ATOM 211 CH2 TRP W 535 2.807 -2.666 -5.769 1.00 0.00 C ATOM 0 H TRP W 535 -1.768 -7.051 -1.324 1.00 0.00 H new ATOM 0 HA TRP W 535 0.779 -5.630 -1.217 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.826 -4.431 -2.245 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.443 -3.474 -1.754 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.256 -6.265 -4.355 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.192 -5.885 -6.463 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.489 -2.315 -2.654 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.247 -4.111 -7.241 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.190 -1.327 -4.134 1.00 0.00 H new ATOM 0 HH2 TRP W 535 3.557 -2.212 -6.399 1.00 0.00 H new ATOM 222 N SER W 536 -0.101 -4.183 0.754 1.00 0.00 N ATOM 223 CA SER W 536 -0.387 -3.718 2.103 1.00 0.00 C ATOM 224 C SER W 536 -0.045 -2.237 2.222 1.00 0.00 C ATOM 225 O SER W 536 0.259 -1.586 1.222 1.00 0.00 O ATOM 226 CB SER W 536 0.414 -4.528 3.125 1.00 0.00 C ATOM 227 OG SER W 536 -0.307 -5.675 3.545 1.00 0.00 O ATOM 0 H SER W 536 0.628 -3.652 0.278 1.00 0.00 H new ATOM 0 HA SER W 536 -1.449 -3.856 2.307 1.00 0.00 H new ATOM 0 HB2 SER W 536 1.365 -4.832 2.688 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.645 -3.904 3.988 1.00 0.00 H new ATOM 0 HG SER W 536 -0.859 -6.003 2.805 1.00 0.00 H new ATOM 233 N MET W 537 -0.092 -1.704 3.435 1.00 0.00 N ATOM 234 CA MET W 537 0.217 -0.296 3.649 1.00 0.00 C ATOM 235 C MET W 537 0.809 -0.055 5.033 1.00 0.00 C ATOM 236 O MET W 537 0.390 -0.662 6.018 1.00 0.00 O ATOM 237 CB MET W 537 -1.037 0.559 3.458 1.00 0.00 C ATOM 238 CG MET W 537 -1.157 1.153 2.063 1.00 0.00 C ATOM 239 SD MET W 537 -1.071 2.954 2.065 1.00 0.00 S ATOM 240 CE MET W 537 -2.675 3.368 2.744 1.00 0.00 C ATOM 0 H MET W 537 -0.339 -2.220 4.280 1.00 0.00 H new ATOM 0 HA MET W 537 0.964 -0.007 2.910 1.00 0.00 H new ATOM 0 HB2 MET W 537 -1.918 -0.050 3.662 1.00 0.00 H new ATOM 0 HB3 MET W 537 -1.032 1.367 4.190 1.00 0.00 H new ATOM 0 HG2 MET W 537 -0.361 0.756 1.434 1.00 0.00 H new ATOM 0 HG3 MET W 537 -2.101 0.839 1.619 1.00 0.00 H new ATOM 0 HE1 MET W 537 -2.774 4.452 2.808 1.00 0.00 H new ATOM 0 HE2 MET W 537 -3.457 2.970 2.098 1.00 0.00 H new ATOM 0 HE3 MET W 537 -2.771 2.935 3.740 1.00 0.00 H new ATOM 250 N GLN W 538 1.787 0.842 5.093 1.00 0.00 N ATOM 251 CA GLN W 538 2.449 1.183 6.346 1.00 0.00 C ATOM 252 C GLN W 538 3.309 2.431 6.169 1.00 0.00 C ATOM 253 O GLN W 538 3.944 2.613 5.130 1.00 0.00 O ATOM 254 CB GLN W 538 3.313 0.016 6.829 1.00 0.00 C ATOM 255 CG GLN W 538 2.669 -0.799 7.938 1.00 0.00 C ATOM 256 CD GLN W 538 3.154 -0.393 9.316 1.00 0.00 C ATOM 257 OE1 GLN W 538 2.725 0.622 9.864 1.00 0.00 O ATOM 258 NE2 GLN W 538 4.055 -1.187 9.884 1.00 0.00 N ATOM 0 H GLN W 538 2.141 1.349 4.282 1.00 0.00 H new ATOM 0 HA GLN W 538 1.684 1.386 7.095 1.00 0.00 H new ATOM 0 HB2 GLN W 538 3.528 -0.640 5.985 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.268 0.404 7.182 1.00 0.00 H new ATOM 0 HG2 GLN W 538 1.586 -0.682 7.889 1.00 0.00 H new ATOM 0 HG3 GLN W 538 2.883 -1.856 7.778 1.00 0.00 H new ATOM 0 HE21 GLN W 538 4.383 -2.019 9.393 1.00 0.00 H new ATOM 0 HE22 GLN W 538 4.419 -0.965 10.811 1.00 0.00 H new ATOM 267 N VAL W 539 3.322 3.290 7.182 1.00 0.00 N ATOM 268 CA VAL W 539 4.103 4.521 7.125 1.00 0.00 C ATOM 269 C VAL W 539 5.596 4.231 7.245 1.00 0.00 C ATOM 270 O VAL W 539 6.027 3.495 8.132 1.00 0.00 O ATOM 271 CB VAL W 539 3.692 5.502 8.239 1.00 0.00 C ATOM 272 CG1 VAL W 539 4.361 6.853 8.036 1.00 0.00 C ATOM 273 CG2 VAL W 539 2.179 5.651 8.290 1.00 0.00 C ATOM 0 H VAL W 539 2.803 3.158 8.050 1.00 0.00 H new ATOM 0 HA VAL W 539 3.900 4.978 6.157 1.00 0.00 H new ATOM 0 HB VAL W 539 4.026 5.097 9.194 1.00 0.00 H new ATOM 0 HG11 VAL W 539 4.058 7.532 8.833 1.00 0.00 H new ATOM 0 HG12 VAL W 539 5.444 6.730 8.056 1.00 0.00 H new ATOM 0 HG13 VAL W 539 4.061 7.267 7.073 1.00 0.00 H new ATOM 0 HG21 VAL W 539 1.909 6.348 9.083 1.00 0.00 H new ATOM 0 HG22 VAL W 539 1.818 6.031 7.334 1.00 0.00 H new ATOM 0 HG23 VAL W 539 1.724 4.681 8.489 1.00 0.00 H new ATOM 283 N ALA W 540 6.380 4.815 6.345 1.00 0.00 N ATOM 284 CA ALA W 540 7.826 4.620 6.347 1.00 0.00 C ATOM 285 C ALA W 540 8.523 5.681 7.193 1.00 0.00 C ATOM 286 O ALA W 540 7.919 6.689 7.561 1.00 0.00 O ATOM 287 CB ALA W 540 8.361 4.644 4.923 1.00 0.00 C ATOM 0 H ALA W 540 6.039 5.428 5.604 1.00 0.00 H new ATOM 0 HA ALA W 540 8.036 3.646 6.788 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.441 4.498 4.938 1.00 0.00 H new ATOM 0 HB2 ALA W 540 7.894 3.846 4.345 1.00 0.00 H new ATOM 0 HB3 ALA W 540 8.132 5.606 4.464 1.00 0.00 H new ATOM 293 N PRO W 541 9.811 5.468 7.512 1.00 0.00 N ATOM 294 CA PRO W 541 10.590 6.414 8.316 1.00 0.00 C ATOM 295 C PRO W 541 10.908 7.691 7.548 1.00 0.00 C ATOM 296 O PRO W 541 11.162 8.739 8.142 1.00 0.00 O ATOM 297 CB PRO W 541 11.873 5.642 8.628 1.00 0.00 C ATOM 298 CG PRO W 541 12.010 4.670 7.507 1.00 0.00 C ATOM 299 CD PRO W 541 10.609 4.294 7.111 1.00 0.00 C ATOM 0 HA PRO W 541 10.050 6.741 9.204 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.734 6.309 8.682 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.805 5.132 9.589 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.546 5.114 6.669 1.00 0.00 H new ATOM 0 HG3 PRO W 541 12.576 3.792 7.819 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.532 4.103 6.041 1.00 0.00 H new ATOM 0 HD3 PRO W 541 10.277 3.390 7.621 1.00 0.00 H new ATOM 307 N ASN W 542 10.891 7.594 6.223 1.00 0.00 N ATOM 308 CA ASN W 542 11.175 8.740 5.366 1.00 0.00 C ATOM 309 C ASN W 542 10.251 9.907 5.696 1.00 0.00 C ATOM 310 O ASN W 542 10.681 11.059 5.737 1.00 0.00 O ATOM 311 CB ASN W 542 11.023 8.347 3.894 1.00 0.00 C ATOM 312 CG ASN W 542 11.166 9.529 2.955 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.893 10.480 3.239 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.467 9.472 1.827 1.00 0.00 N ATOM 0 H ASN W 542 10.683 6.732 5.718 1.00 0.00 H new ATOM 0 HA ASN W 542 12.203 9.056 5.546 1.00 0.00 H new ATOM 0 HB2 ASN W 542 11.773 7.596 3.643 1.00 0.00 H new ATOM 0 HB3 ASN W 542 10.047 7.885 3.744 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.521 10.237 1.155 1.00 0.00 H new ATOM 0 HD22 ASN W 542 9.877 8.663 1.633 1.00 0.00 H new ATOM 321 N GLY W 543 8.980 9.599 5.935 1.00 0.00 N ATOM 322 CA GLY W 543 8.019 10.636 6.261 1.00 0.00 C ATOM 323 C GLY W 543 6.680 10.440 5.575 1.00 0.00 C ATOM 324 O GLY W 543 5.692 11.074 5.944 1.00 0.00 O ATOM 0 H GLY W 543 8.600 8.653 5.909 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.868 10.658 7.340 1.00 0.00 H new ATOM 0 HA3 GLY W 543 8.428 11.605 5.977 1.00 0.00 H new ATOM 328 N ARG W 544 6.640 9.563 4.575 1.00 0.00 N ATOM 329 CA ARG W 544 5.403 9.302 3.847 1.00 0.00 C ATOM 330 C ARG W 544 5.075 7.813 3.824 1.00 0.00 C ATOM 331 O ARG W 544 5.952 6.969 4.001 1.00 0.00 O ATOM 332 CB ARG W 544 5.497 9.843 2.417 1.00 0.00 C ATOM 333 CG ARG W 544 6.471 9.079 1.538 1.00 0.00 C ATOM 334 CD ARG W 544 7.379 10.018 0.766 1.00 0.00 C ATOM 335 NE ARG W 544 7.005 10.105 -0.643 1.00 0.00 N ATOM 336 CZ ARG W 544 7.437 11.056 -1.462 1.00 0.00 C ATOM 337 NH1 ARG W 544 8.258 11.997 -1.016 1.00 0.00 N ATOM 338 NH2 ARG W 544 7.048 11.068 -2.730 1.00 0.00 N ATOM 0 H ARG W 544 7.444 9.025 4.253 1.00 0.00 H new ATOM 0 HA ARG W 544 4.597 9.818 4.369 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.508 9.812 1.960 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.798 10.890 2.453 1.00 0.00 H new ATOM 0 HG2 ARG W 544 7.075 8.414 2.155 1.00 0.00 H new ATOM 0 HG3 ARG W 544 5.917 8.451 0.840 1.00 0.00 H new ATOM 0 HD2 ARG W 544 7.339 11.011 1.214 1.00 0.00 H new ATOM 0 HD3 ARG W 544 8.410 9.673 0.847 1.00 0.00 H new ATOM 0 HE ARG W 544 6.376 9.395 -1.019 1.00 0.00 H new ATOM 0 HH11 ARG W 544 8.559 11.991 -0.041 1.00 0.00 H new ATOM 0 HH12 ARG W 544 8.588 12.727 -1.648 1.00 0.00 H new ATOM 0 HH21 ARG W 544 6.416 10.346 -3.077 1.00 0.00 H new ATOM 0 HH22 ARG W 544 7.381 11.799 -3.359 1.00 0.00 H new ATOM 352 N THR W 545 3.801 7.505 3.608 1.00 0.00 N ATOM 353 CA THR W 545 3.340 6.123 3.563 1.00 0.00 C ATOM 354 C THR W 545 3.625 5.489 2.210 1.00 0.00 C ATOM 355 O THR W 545 3.596 6.161 1.180 1.00 0.00 O ATOM 356 CB THR W 545 1.832 6.014 3.848 1.00 0.00 C ATOM 357 OG1 THR W 545 1.152 7.164 3.332 1.00 0.00 O ATOM 358 CG2 THR W 545 1.569 5.889 5.341 1.00 0.00 C ATOM 0 H THR W 545 3.067 8.197 3.461 1.00 0.00 H new ATOM 0 HA THR W 545 3.890 5.592 4.340 1.00 0.00 H new ATOM 0 HB THR W 545 1.456 5.118 3.355 1.00 0.00 H new ATOM 0 HG1 THR W 545 0.193 7.086 3.516 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.496 5.813 5.516 1.00 0.00 H new ATOM 0 HG22 THR W 545 2.063 4.996 5.724 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.959 6.768 5.854 1.00 0.00 H new ATOM 366 N PHE W 546 3.903 4.192 2.221 1.00 0.00 N ATOM 367 CA PHE W 546 4.196 3.470 0.995 1.00 0.00 C ATOM 368 C PHE W 546 3.264 2.273 0.822 1.00 0.00 C ATOM 369 O PHE W 546 2.343 2.069 1.612 1.00 0.00 O ATOM 370 CB PHE W 546 5.646 2.997 1.009 1.00 0.00 C ATOM 371 CG PHE W 546 6.005 2.220 2.242 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.191 2.866 3.455 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.153 0.844 2.190 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.520 2.149 4.592 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.482 0.123 3.323 1.00 0.00 C ATOM 376 CZ PHE W 546 6.666 0.777 4.524 1.00 0.00 C ATOM 0 H PHE W 546 3.931 3.621 3.066 1.00 0.00 H new ATOM 0 HA PHE W 546 4.039 4.147 0.156 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.827 2.376 0.131 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.304 3.862 0.929 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.078 3.939 3.513 1.00 0.00 H new ATOM 0 HD2 PHE W 546 6.010 0.327 1.252 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.663 2.662 5.532 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.595 -0.950 3.268 1.00 0.00 H new ATOM 0 HZ PHE W 546 6.924 0.217 5.410 1.00 0.00 H new ATOM 386 N PHE W 547 3.522 1.479 -0.214 1.00 0.00 N ATOM 387 CA PHE W 547 2.724 0.293 -0.493 1.00 0.00 C ATOM 388 C PHE W 547 3.621 -0.934 -0.545 1.00 0.00 C ATOM 389 O PHE W 547 4.540 -1.010 -1.360 1.00 0.00 O ATOM 390 CB PHE W 547 1.966 0.449 -1.810 1.00 0.00 C ATOM 391 CG PHE W 547 0.497 0.701 -1.624 1.00 0.00 C ATOM 392 CD1 PHE W 547 0.045 1.929 -1.168 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.431 -0.289 -1.902 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.305 2.164 -0.994 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.782 -0.060 -1.729 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.220 1.169 -1.275 1.00 0.00 C ATOM 0 H PHE W 547 4.282 1.638 -0.876 1.00 0.00 H new ATOM 0 HA PHE W 547 1.995 0.168 0.308 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.400 1.273 -2.376 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.100 -0.453 -2.407 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.756 2.711 -0.946 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.094 -1.251 -2.258 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.645 3.126 -0.638 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.495 -0.841 -1.948 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.276 1.351 -1.140 1.00 0.00 H new ATOM 406 N ILE W 548 3.359 -1.883 0.339 1.00 0.00 N ATOM 407 CA ILE W 548 4.153 -3.099 0.407 1.00 0.00 C ATOM 408 C ILE W 548 3.723 -4.102 -0.659 1.00 0.00 C ATOM 409 O ILE W 548 2.552 -4.464 -0.758 1.00 0.00 O ATOM 410 CB ILE W 548 4.057 -3.730 1.815 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.753 -2.825 2.833 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.667 -5.129 1.842 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.813 -2.239 3.865 1.00 0.00 C ATOM 0 H ILE W 548 2.602 -1.835 1.020 1.00 0.00 H new ATOM 0 HA ILE W 548 5.192 -2.831 0.214 1.00 0.00 H new ATOM 0 HB ILE W 548 3.003 -3.826 2.077 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.529 -3.396 3.343 1.00 0.00 H new ATOM 0 HG13 ILE W 548 5.251 -2.012 2.304 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.583 -5.543 2.847 1.00 0.00 H new ATOM 0 HG22 ILE W 548 4.136 -5.771 1.139 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.718 -5.073 1.560 1.00 0.00 H new ATOM 0 HD11 ILE W 548 4.376 -1.609 4.553 1.00 0.00 H new ATOM 0 HD12 ILE W 548 3.051 -1.641 3.365 1.00 0.00 H new ATOM 0 HD13 ILE W 548 3.334 -3.045 4.421 1.00 0.00 H new ATOM 425 N ASP W 549 4.693 -4.545 -1.450 1.00 0.00 N ATOM 426 CA ASP W 549 4.443 -5.510 -2.513 1.00 0.00 C ATOM 427 C ASP W 549 4.685 -6.930 -2.008 1.00 0.00 C ATOM 428 O ASP W 549 5.755 -7.236 -1.484 1.00 0.00 O ATOM 429 CB ASP W 549 5.350 -5.223 -3.714 1.00 0.00 C ATOM 430 CG ASP W 549 5.590 -3.739 -3.930 1.00 0.00 C ATOM 431 OD1 ASP W 549 6.056 -3.069 -2.984 1.00 0.00 O ATOM 432 OD2 ASP W 549 5.314 -3.249 -5.045 1.00 0.00 O ATOM 0 H ASP W 549 5.666 -4.249 -1.374 1.00 0.00 H new ATOM 0 HA ASP W 549 3.403 -5.419 -2.825 1.00 0.00 H new ATOM 0 HB2 ASP W 549 6.307 -5.724 -3.568 1.00 0.00 H new ATOM 0 HB3 ASP W 549 4.901 -5.648 -4.612 1.00 0.00 H new ATOM 437 N HIS W 550 3.685 -7.792 -2.161 1.00 0.00 N ATOM 438 CA HIS W 550 3.797 -9.174 -1.709 1.00 0.00 C ATOM 439 C HIS W 550 4.223 -10.097 -2.848 1.00 0.00 C ATOM 440 O HIS W 550 4.952 -11.065 -2.635 1.00 0.00 O ATOM 441 CB HIS W 550 2.468 -9.649 -1.120 1.00 0.00 C ATOM 442 CG HIS W 550 2.189 -9.098 0.244 1.00 0.00 C ATOM 443 ND1 HIS W 550 2.091 -9.919 1.341 1.00 0.00 N ATOM 444 CD2 HIS W 550 1.999 -7.813 0.634 1.00 0.00 C ATOM 445 CE1 HIS W 550 1.846 -9.124 2.367 1.00 0.00 C ATOM 446 NE2 HIS W 550 1.781 -7.838 1.987 1.00 0.00 N ATOM 0 H HIS W 550 2.791 -7.559 -2.593 1.00 0.00 H new ATOM 0 HA HIS W 550 4.565 -9.211 -0.936 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.659 -9.362 -1.792 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.470 -10.738 -1.070 1.00 0.00 H new ATOM 0 HD2 HIS W 550 2.016 -6.938 0.001 1.00 0.00 H new ATOM 0 HE1 HIS W 550 1.715 -9.465 3.383 1.00 0.00 H new ATOM 0 HE2 HIS W 550 1.604 -7.034 2.589 1.00 0.00 H new ATOM 454 N ALA W 551 3.761 -9.794 -4.057 1.00 0.00 N ATOM 455 CA ALA W 551 4.096 -10.599 -5.225 1.00 0.00 C ATOM 456 C ALA W 551 5.600 -10.833 -5.320 1.00 0.00 C ATOM 457 O ALA W 551 6.049 -11.924 -5.674 1.00 0.00 O ATOM 458 CB ALA W 551 3.583 -9.934 -6.493 1.00 0.00 C ATOM 0 H ALA W 551 3.154 -8.998 -4.253 1.00 0.00 H new ATOM 0 HA ALA W 551 3.610 -11.568 -5.115 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.841 -10.548 -7.356 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.500 -9.827 -6.435 1.00 0.00 H new ATOM 0 HB3 ALA W 551 4.040 -8.950 -6.598 1.00 0.00 H new ATOM 464 N SER W 552 6.376 -9.802 -4.999 1.00 0.00 N ATOM 465 CA SER W 552 7.830 -9.896 -5.046 1.00 0.00 C ATOM 466 C SER W 552 8.467 -9.490 -3.717 1.00 0.00 C ATOM 467 O SER W 552 9.692 -9.455 -3.598 1.00 0.00 O ATOM 468 CB SER W 552 8.381 -9.015 -6.170 1.00 0.00 C ATOM 469 OG SER W 552 9.261 -9.744 -7.006 1.00 0.00 O ATOM 0 H SER W 552 6.022 -8.892 -4.704 1.00 0.00 H new ATOM 0 HA SER W 552 8.084 -10.938 -5.239 1.00 0.00 H new ATOM 0 HB2 SER W 552 7.556 -8.619 -6.763 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.905 -8.161 -5.742 1.00 0.00 H new ATOM 0 HG SER W 552 9.597 -9.159 -7.716 1.00 0.00 H new ATOM 475 N ARG W 553 7.641 -9.185 -2.718 1.00 0.00 N ATOM 476 CA ARG W 553 8.150 -8.788 -1.412 1.00 0.00 C ATOM 477 C ARG W 553 8.985 -7.518 -1.518 1.00 0.00 C ATOM 478 O ARG W 553 10.210 -7.555 -1.402 1.00 0.00 O ATOM 479 CB ARG W 553 8.989 -9.913 -0.810 1.00 0.00 C ATOM 480 CG ARG W 553 8.179 -11.151 -0.465 1.00 0.00 C ATOM 481 CD ARG W 553 8.780 -11.895 0.713 1.00 0.00 C ATOM 482 NE ARG W 553 7.827 -12.819 1.323 1.00 0.00 N ATOM 483 CZ ARG W 553 7.989 -13.354 2.528 1.00 0.00 C ATOM 484 NH1 ARG W 553 9.060 -13.055 3.251 1.00 0.00 N ATOM 485 NH2 ARG W 553 7.079 -14.190 3.013 1.00 0.00 N ATOM 0 H ARG W 553 6.624 -9.206 -2.789 1.00 0.00 H new ATOM 0 HA ARG W 553 7.299 -8.588 -0.761 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.775 -10.187 -1.514 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.481 -9.547 0.091 1.00 0.00 H new ATOM 0 HG2 ARG W 553 7.154 -10.864 -0.231 1.00 0.00 H new ATOM 0 HG3 ARG W 553 8.135 -11.812 -1.331 1.00 0.00 H new ATOM 0 HD2 ARG W 553 9.659 -12.448 0.382 1.00 0.00 H new ATOM 0 HD3 ARG W 553 9.118 -11.177 1.461 1.00 0.00 H new ATOM 0 HE ARG W 553 6.991 -13.067 0.794 1.00 0.00 H new ATOM 0 HH11 ARG W 553 9.761 -12.413 2.882 1.00 0.00 H new ATOM 0 HH12 ARG W 553 9.182 -13.467 4.176 1.00 0.00 H new ATOM 0 HH21 ARG W 553 6.254 -14.422 2.460 1.00 0.00 H new ATOM 0 HH22 ARG W 553 7.205 -14.600 3.938 1.00 0.00 H new ATOM 499 N ARG W 554 8.314 -6.395 -1.739 1.00 0.00 N ATOM 500 CA ARG W 554 8.990 -5.111 -1.861 1.00 0.00 C ATOM 501 C ARG W 554 8.099 -3.976 -1.367 1.00 0.00 C ATOM 502 O ARG W 554 7.106 -4.210 -0.678 1.00 0.00 O ATOM 503 CB ARG W 554 9.395 -4.858 -3.315 1.00 0.00 C ATOM 504 CG ARG W 554 10.060 -6.053 -3.980 1.00 0.00 C ATOM 505 CD ARG W 554 10.316 -5.794 -5.456 1.00 0.00 C ATOM 506 NE ARG W 554 11.294 -6.724 -6.013 1.00 0.00 N ATOM 507 CZ ARG W 554 12.609 -6.572 -5.891 1.00 0.00 C ATOM 508 NH1 ARG W 554 13.101 -5.529 -5.237 1.00 0.00 N ATOM 509 NH2 ARG W 554 13.432 -7.464 -6.425 1.00 0.00 N ATOM 0 H ARG W 554 7.300 -6.348 -1.838 1.00 0.00 H new ATOM 0 HA ARG W 554 9.886 -5.143 -1.241 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.509 -4.581 -3.887 1.00 0.00 H new ATOM 0 HB3 ARG W 554 10.076 -4.008 -3.351 1.00 0.00 H new ATOM 0 HG2 ARG W 554 11.003 -6.273 -3.479 1.00 0.00 H new ATOM 0 HG3 ARG W 554 9.427 -6.933 -3.868 1.00 0.00 H new ATOM 0 HD2 ARG W 554 9.379 -5.880 -6.007 1.00 0.00 H new ATOM 0 HD3 ARG W 554 10.671 -4.772 -5.588 1.00 0.00 H new ATOM 0 HE ARG W 554 10.949 -7.536 -6.525 1.00 0.00 H new ATOM 0 HH11 ARG W 554 12.470 -4.841 -4.826 1.00 0.00 H new ATOM 0 HH12 ARG W 554 14.110 -5.415 -5.145 1.00 0.00 H new ATOM 0 HH21 ARG W 554 13.056 -8.267 -6.929 1.00 0.00 H new ATOM 0 HH22 ARG W 554 14.441 -7.347 -6.331 1.00 0.00 H new ATOM 523 N THR W 555 8.460 -2.748 -1.723 1.00 0.00 N ATOM 524 CA THR W 555 7.691 -1.579 -1.315 1.00 0.00 C ATOM 525 C THR W 555 7.810 -0.450 -2.333 1.00 0.00 C ATOM 526 O THR W 555 8.884 -0.201 -2.878 1.00 0.00 O ATOM 527 CB THR W 555 8.148 -1.050 0.056 1.00 0.00 C ATOM 528 OG1 THR W 555 9.554 -0.780 0.032 1.00 0.00 O ATOM 529 CG2 THR W 555 7.840 -2.055 1.156 1.00 0.00 C ATOM 0 H THR W 555 9.279 -2.537 -2.293 1.00 0.00 H new ATOM 0 HA THR W 555 6.652 -1.904 -1.250 1.00 0.00 H new ATOM 0 HB THR W 555 7.603 -0.129 0.264 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.925 -1.054 -0.833 1.00 0.00 H new ATOM 0 HG21 THR W 555 8.172 -1.658 2.115 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.766 -2.238 1.192 1.00 0.00 H new ATOM 0 HG23 THR W 555 8.361 -2.990 0.950 1.00 0.00 H new ATOM 537 N THR W 556 6.697 0.234 -2.577 1.00 0.00 N ATOM 538 CA THR W 556 6.672 1.345 -3.519 1.00 0.00 C ATOM 539 C THR W 556 5.941 2.544 -2.929 1.00 0.00 C ATOM 540 O THR W 556 5.212 2.421 -1.946 1.00 0.00 O ATOM 541 CB THR W 556 6.002 0.944 -4.847 1.00 0.00 C ATOM 542 OG1 THR W 556 6.148 1.995 -5.809 1.00 0.00 O ATOM 543 CG2 THR W 556 4.526 0.642 -4.638 1.00 0.00 C ATOM 0 H THR W 556 5.799 0.037 -2.134 1.00 0.00 H new ATOM 0 HA THR W 556 7.709 1.617 -3.718 1.00 0.00 H new ATOM 0 HB THR W 556 6.492 0.044 -5.218 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.721 1.730 -6.650 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.074 0.361 -5.589 1.00 0.00 H new ATOM 0 HG22 THR W 556 4.419 -0.179 -3.929 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.025 1.527 -4.246 1.00 0.00 H new ATOM 551 N TRP W 557 6.157 3.706 -3.531 1.00 0.00 N ATOM 552 CA TRP W 557 5.538 4.941 -3.067 1.00 0.00 C ATOM 553 C TRP W 557 4.145 5.132 -3.652 1.00 0.00 C ATOM 554 O TRP W 557 3.231 5.598 -2.971 1.00 0.00 O ATOM 555 CB TRP W 557 6.419 6.131 -3.442 1.00 0.00 C ATOM 556 CG TRP W 557 7.610 6.267 -2.554 1.00 0.00 C ATOM 557 CD1 TRP W 557 8.913 6.394 -2.933 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.600 6.276 -1.130 1.00 0.00 C ATOM 559 NE1 TRP W 557 9.718 6.476 -1.823 1.00 0.00 N ATOM 560 CE2 TRP W 557 8.932 6.411 -0.701 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.588 6.184 -0.177 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.278 6.454 0.647 1.00 0.00 C ATOM 563 CZ3 TRP W 557 6.930 6.227 1.161 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.266 6.362 1.563 1.00 0.00 C ATOM 0 H TRP W 557 6.760 3.819 -4.346 1.00 0.00 H new ATOM 0 HA TRP W 557 5.439 4.876 -1.983 1.00 0.00 H new ATOM 0 HB2 TRP W 557 6.751 6.021 -4.474 1.00 0.00 H new ATOM 0 HB3 TRP W 557 5.828 7.045 -3.393 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.261 6.426 -3.955 1.00 0.00 H new ATOM 0 HE1 TRP W 557 10.734 6.570 -1.832 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.556 6.081 -0.478 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.307 6.556 0.958 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.155 6.155 1.910 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.501 6.394 2.617 1.00 0.00 H new ATOM 575 N ILE W 558 3.998 4.790 -4.921 1.00 0.00 N ATOM 576 CA ILE W 558 2.727 4.942 -5.610 1.00 0.00 C ATOM 577 C ILE W 558 1.834 3.723 -5.413 1.00 0.00 C ATOM 578 O ILE W 558 2.233 2.593 -5.696 1.00 0.00 O ATOM 579 CB ILE W 558 2.952 5.185 -7.111 1.00 0.00 C ATOM 580 CG1 ILE W 558 4.042 6.252 -7.304 1.00 0.00 C ATOM 581 CG2 ILE W 558 1.649 5.589 -7.791 1.00 0.00 C ATOM 582 CD1 ILE W 558 3.544 7.678 -7.165 1.00 0.00 C ATOM 0 H ILE W 558 4.746 4.404 -5.497 1.00 0.00 H new ATOM 0 HA ILE W 558 2.223 5.807 -5.178 1.00 0.00 H new ATOM 0 HB ILE W 558 3.290 4.260 -7.579 1.00 0.00 H new ATOM 0 HG12 ILE W 558 4.834 6.083 -6.575 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.486 6.128 -8.292 1.00 0.00 H new ATOM 0 HG21 ILE W 558 1.829 5.756 -8.853 1.00 0.00 H new ATOM 0 HG22 ILE W 558 0.913 4.794 -7.669 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.271 6.506 -7.338 1.00 0.00 H new ATOM 0 HD11 ILE W 558 4.373 8.369 -7.315 1.00 0.00 H new ATOM 0 HD12 ILE W 558 2.773 7.869 -7.912 1.00 0.00 H new ATOM 0 HD13 ILE W 558 3.127 7.822 -6.168 1.00 0.00 H new ATOM 594 N ASP W 559 0.625 3.964 -4.918 1.00 0.00 N ATOM 595 CA ASP W 559 -0.333 2.895 -4.670 1.00 0.00 C ATOM 596 C ASP W 559 -0.816 2.273 -5.978 1.00 0.00 C ATOM 597 O ASP W 559 -0.975 2.967 -6.982 1.00 0.00 O ATOM 598 CB ASP W 559 -1.527 3.429 -3.877 1.00 0.00 C ATOM 599 CG ASP W 559 -1.118 4.434 -2.817 1.00 0.00 C ATOM 600 OD1 ASP W 559 0.088 4.504 -2.499 1.00 0.00 O ATOM 601 OD2 ASP W 559 -2.003 5.151 -2.304 1.00 0.00 O ATOM 0 H ASP W 559 0.285 4.896 -4.680 1.00 0.00 H new ATOM 0 HA ASP W 559 0.170 2.122 -4.088 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.234 3.896 -4.562 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -2.046 2.596 -3.402 1.00 0.00 H new ATOM 606 N PRO W 560 -1.062 0.951 -5.982 1.00 0.00 N ATOM 607 CA PRO W 560 -1.531 0.242 -7.165 1.00 0.00 C ATOM 608 C PRO W 560 -3.047 0.309 -7.320 1.00 0.00 C ATOM 609 O PRO W 560 -3.575 0.149 -8.421 1.00 0.00 O ATOM 610 CB PRO W 560 -1.079 -1.197 -6.919 1.00 0.00 C ATOM 611 CG PRO W 560 -0.905 -1.336 -5.435 1.00 0.00 C ATOM 612 CD PRO W 560 -0.905 0.049 -4.832 1.00 0.00 C ATOM 0 HA PRO W 560 -1.135 0.675 -8.083 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -1.818 -1.906 -7.292 1.00 0.00 H new ATOM 0 HB3 PRO W 560 -0.145 -1.406 -7.441 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.711 -1.936 -5.012 1.00 0.00 H new ATOM 0 HG3 PRO W 560 0.029 -1.850 -5.208 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -1.719 0.171 -4.118 1.00 0.00 H new ATOM 0 HD3 PRO W 560 0.022 0.248 -4.295 1.00 0.00 H new ATOM 620 N ARG W 561 -3.742 0.548 -6.213 1.00 0.00 N ATOM 621 CA ARG W 561 -5.197 0.636 -6.229 1.00 0.00 C ATOM 622 C ARG W 561 -5.670 1.662 -7.252 1.00 0.00 C ATOM 623 O ARG W 561 -6.764 1.547 -7.805 1.00 0.00 O ATOM 624 CB ARG W 561 -5.721 1.007 -4.842 1.00 0.00 C ATOM 625 CG ARG W 561 -4.856 2.025 -4.117 1.00 0.00 C ATOM 626 CD ARG W 561 -5.663 2.813 -3.098 1.00 0.00 C ATOM 627 NE ARG W 561 -5.568 2.233 -1.763 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.844 2.901 -0.647 1.00 0.00 C ATOM 629 NH1 ARG W 561 -6.240 4.165 -0.709 1.00 0.00 N ATOM 630 NH2 ARG W 561 -5.726 2.304 0.531 1.00 0.00 N ATOM 0 H ARG W 561 -3.321 0.684 -5.294 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.591 -0.340 -6.511 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.731 1.404 -4.939 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.790 0.104 -4.235 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -4.033 1.515 -3.616 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -4.413 2.709 -4.841 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -5.308 3.843 -3.072 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -6.708 2.843 -3.407 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.273 1.260 -1.681 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -6.333 4.626 -1.614 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -6.451 4.676 0.148 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -5.423 1.331 0.582 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -5.938 2.817 1.386 1.00 0.00 H new ATOM 644 N ASN W 562 -4.837 2.669 -7.498 1.00 0.00 N ATOM 645 CA ASN W 562 -5.170 3.722 -8.455 1.00 0.00 C ATOM 646 C ASN W 562 -3.923 4.196 -9.197 1.00 0.00 C ATOM 647 O ASN W 562 -3.951 4.389 -10.413 1.00 0.00 O ATOM 648 CB ASN W 562 -5.854 4.916 -7.762 1.00 0.00 C ATOM 649 CG ASN W 562 -5.673 4.926 -6.251 1.00 0.00 C ATOM 650 OD1 ASN W 562 -6.595 4.598 -5.503 1.00 0.00 O ATOM 651 ND2 ASN W 562 -4.485 5.306 -5.798 1.00 0.00 N ATOM 0 H ASN W 562 -3.928 2.779 -7.049 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.869 3.297 -9.175 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -5.454 5.843 -8.174 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -6.919 4.898 -7.992 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -4.307 5.335 -4.794 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -3.750 5.569 -6.454 1.00 0.00 H new ATOM 658 N GLY W 563 -2.832 4.383 -8.461 1.00 0.00 N ATOM 659 CA GLY W 563 -1.593 4.831 -9.072 1.00 0.00 C ATOM 660 C GLY W 563 -1.183 6.213 -8.606 1.00 0.00 C ATOM 661 O GLY W 563 -0.628 6.997 -9.377 1.00 0.00 O ATOM 0 H GLY W 563 -2.783 4.233 -7.453 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.799 4.122 -8.838 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.707 4.836 -10.156 1.00 0.00 H new ATOM 727 N GLY P 228 13.218 7.240 1.324 1.00 0.00 N ATOM 728 CA GLY P 228 13.476 6.038 2.096 1.00 0.00 C ATOM 729 C GLY P 228 12.869 4.799 1.466 1.00 0.00 C ATOM 730 O GLY P 228 13.540 4.079 0.727 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.552 5.900 2.197 1.00 0.00 H new ATOM 0 HA3 GLY P 228 13.075 6.163 3.102 1.00 0.00 H new ATOM 734 N LEU P 229 11.598 4.551 1.760 1.00 0.00 N ATOM 735 CA LEU P 229 10.900 3.389 1.220 1.00 0.00 C ATOM 736 C LEU P 229 11.673 2.106 1.520 1.00 0.00 C ATOM 737 O LEU P 229 12.597 1.746 0.791 1.00 0.00 O ATOM 738 CB LEU P 229 10.692 3.549 -0.295 1.00 0.00 C ATOM 739 CG LEU P 229 10.441 2.254 -1.078 1.00 0.00 C ATOM 740 CD1 LEU P 229 9.202 2.392 -1.950 1.00 0.00 C ATOM 741 CD2 LEU P 229 11.653 1.902 -1.926 1.00 0.00 C ATOM 0 H LEU P 229 11.029 5.139 2.369 1.00 0.00 H new ATOM 0 HA LEU P 229 9.924 3.319 1.701 1.00 0.00 H new ATOM 0 HB2 LEU P 229 9.847 4.218 -0.457 1.00 0.00 H new ATOM 0 HB3 LEU P 229 11.571 4.039 -0.713 1.00 0.00 H new ATOM 0 HG LEU P 229 10.273 1.446 -0.366 1.00 0.00 H new ATOM 0 HD11 LEU P 229 9.038 1.465 -2.499 1.00 0.00 H new ATOM 0 HD12 LEU P 229 8.336 2.600 -1.321 1.00 0.00 H new ATOM 0 HD13 LEU P 229 9.343 3.211 -2.655 1.00 0.00 H new ATOM 0 HD21 LEU P 229 11.458 0.981 -2.475 1.00 0.00 H new ATOM 0 HD22 LEU P 229 11.851 2.709 -2.631 1.00 0.00 H new ATOM 0 HD23 LEU P 229 12.521 1.763 -1.281 1.00 0.00 H new ATOM 753 N PRO P 230 11.297 1.393 2.596 1.00 0.00 N ATOM 754 CA PRO P 230 11.954 0.139 2.979 1.00 0.00 C ATOM 755 C PRO P 230 11.865 -0.900 1.863 1.00 0.00 C ATOM 756 O PRO P 230 11.874 -0.554 0.683 1.00 0.00 O ATOM 757 CB PRO P 230 11.167 -0.319 4.215 1.00 0.00 C ATOM 758 CG PRO P 230 10.499 0.910 4.727 1.00 0.00 C ATOM 759 CD PRO P 230 10.203 1.747 3.516 1.00 0.00 C ATOM 0 HA PRO P 230 13.019 0.268 3.174 1.00 0.00 H new ATOM 0 HB2 PRO P 230 10.437 -1.086 3.956 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.829 -0.750 4.966 1.00 0.00 H new ATOM 0 HG2 PRO P 230 9.584 0.663 5.265 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.144 1.445 5.424 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.227 1.513 3.092 1.00 0.00 H new ATOM 0 HD3 PRO P 230 10.201 2.811 3.751 1.00 0.00 H new ATOM 767 N SER P 231 11.774 -2.174 2.232 1.00 0.00 N ATOM 768 CA SER P 231 11.678 -3.240 1.244 1.00 0.00 C ATOM 769 C SER P 231 11.058 -4.489 1.853 1.00 0.00 C ATOM 770 O SER P 231 11.612 -5.584 1.748 1.00 0.00 O ATOM 771 CB SER P 231 13.059 -3.563 0.673 1.00 0.00 C ATOM 772 OG SER P 231 12.953 -4.239 -0.569 1.00 0.00 O ATOM 0 H SER P 231 11.765 -2.491 3.202 1.00 0.00 H new ATOM 0 HA SER P 231 11.034 -2.896 0.435 1.00 0.00 H new ATOM 0 HB2 SER P 231 13.626 -2.641 0.542 1.00 0.00 H new ATOM 0 HB3 SER P 231 13.613 -4.180 1.380 1.00 0.00 H new ATOM 0 HG SER P 231 13.850 -4.433 -0.914 1.00 0.00 H new