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 20:sc= 0.278 USER MOD Set 1.2: W 550 HIS : no HE2:sc= -0.837 K(o=-0.56,f=0.1) USER MOD Single : P 231 SER OG : rot 180:sc= 0 USER MOD Single : W 537 MET CE :methyl 148:sc= -2.94 (180deg=-6.05!) USER MOD Single : W 538 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : W 542 ASN : amide:sc= -1.33 X(o=-1.3,f=-1) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0686 USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot 170:sc= -1.96 USER MOD Single : W 556 THR OG1 : rot 180:sc= 0.159 USER MOD Single : W 562 ASN : amide:sc= -1.06 X(o=-1.1,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.307 -2.709 -0.654 1.00 0.00 N ATOM 128 CA LEU W 531 -5.115 -2.997 -1.444 1.00 0.00 C ATOM 129 C LEU W 531 -5.342 -4.225 -2.319 1.00 0.00 C ATOM 130 O LEU W 531 -6.065 -5.143 -1.933 1.00 0.00 O ATOM 131 CB LEU W 531 -3.916 -3.225 -0.523 1.00 0.00 C ATOM 132 CG LEU W 531 -3.900 -2.359 0.738 1.00 0.00 C ATOM 133 CD1 LEU W 531 -3.973 -3.227 1.984 1.00 0.00 C ATOM 134 CD2 LEU W 531 -2.657 -1.482 0.765 1.00 0.00 C ATOM 0 HA LEU W 531 -4.910 -2.142 -2.088 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -3.898 -4.274 -0.226 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -3.002 -3.038 -1.087 1.00 0.00 H new ATOM 0 HG LEU W 531 -4.776 -1.711 0.723 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -3.960 -2.593 2.870 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -4.894 -3.810 1.968 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -3.117 -3.901 2.008 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -2.661 -0.872 1.669 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -1.767 -2.112 0.756 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -2.651 -0.833 -0.111 1.00 0.00 H new ATOM 146 N PRO W 532 -4.733 -4.255 -3.515 1.00 0.00 N ATOM 147 CA PRO W 532 -4.883 -5.377 -4.443 1.00 0.00 C ATOM 148 C PRO W 532 -4.640 -6.729 -3.767 1.00 0.00 C ATOM 149 O PRO W 532 -4.418 -6.800 -2.558 1.00 0.00 O ATOM 150 CB PRO W 532 -3.830 -5.088 -5.514 1.00 0.00 C ATOM 151 CG PRO W 532 -3.683 -3.610 -5.498 1.00 0.00 C ATOM 152 CD PRO W 532 -3.860 -3.197 -4.062 1.00 0.00 C ATOM 0 HA PRO W 532 -5.894 -5.454 -4.843 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.886 -5.584 -5.287 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -4.150 -5.445 -6.493 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.705 -3.310 -5.874 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.429 -3.136 -6.136 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -2.907 -3.149 -3.536 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.320 -2.212 -3.979 1.00 0.00 H new ATOM 160 N PRO W 533 -4.707 -7.826 -4.540 1.00 0.00 N ATOM 161 CA PRO W 533 -4.528 -9.188 -4.026 1.00 0.00 C ATOM 162 C PRO W 533 -3.407 -9.356 -3.019 1.00 0.00 C ATOM 163 O PRO W 533 -3.585 -9.978 -1.973 1.00 0.00 O ATOM 164 CB PRO W 533 -4.208 -9.975 -5.283 1.00 0.00 C ATOM 165 CG PRO W 533 -4.990 -9.297 -6.350 1.00 0.00 C ATOM 166 CD PRO W 533 -4.993 -7.834 -5.991 1.00 0.00 C ATOM 0 HA PRO W 533 -5.413 -9.508 -3.476 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.140 -9.959 -5.501 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -4.497 -11.021 -5.182 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -4.538 -9.458 -7.329 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.006 -9.689 -6.400 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -4.237 -7.283 -6.551 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.954 -7.370 -6.212 1.00 0.00 H new ATOM 174 N ARG W 534 -2.255 -8.829 -3.354 1.00 0.00 N ATOM 175 CA ARG W 534 -1.089 -8.951 -2.489 1.00 0.00 C ATOM 176 C ARG W 534 -0.444 -7.602 -2.251 1.00 0.00 C ATOM 177 O ARG W 534 0.658 -7.337 -2.730 1.00 0.00 O ATOM 178 CB ARG W 534 -0.071 -9.911 -3.108 1.00 0.00 C ATOM 179 CG ARG W 534 -0.484 -11.372 -3.027 1.00 0.00 C ATOM 180 CD ARG W 534 -0.156 -11.970 -1.669 1.00 0.00 C ATOM 181 NE ARG W 534 1.262 -12.290 -1.540 1.00 0.00 N ATOM 182 CZ ARG W 534 1.758 -13.056 -0.574 1.00 0.00 C ATOM 183 NH1 ARG W 534 0.954 -13.572 0.345 1.00 0.00 N ATOM 184 NH2 ARG W 534 3.061 -13.305 -0.525 1.00 0.00 N ATOM 0 H ARG W 534 -2.091 -8.310 -4.217 1.00 0.00 H new ATOM 0 HA ARG W 534 -1.421 -9.347 -1.529 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.080 -9.642 -4.154 1.00 0.00 H new ATOM 0 HB3 ARG W 534 0.888 -9.785 -2.605 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.554 -11.459 -3.215 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.024 -11.938 -3.807 1.00 0.00 H new ATOM 0 HD2 ARG W 534 -0.442 -11.268 -0.885 1.00 0.00 H new ATOM 0 HD3 ARG W 534 -0.747 -12.874 -1.519 1.00 0.00 H new ATOM 0 HE ARG W 534 1.908 -11.905 -2.229 1.00 0.00 H new ATOM 0 HH11 ARG W 534 -0.047 -13.381 0.312 1.00 0.00 H new ATOM 0 HH12 ARG W 534 1.337 -14.160 1.086 1.00 0.00 H new ATOM 0 HH21 ARG W 534 3.683 -12.908 -1.229 1.00 0.00 H new ATOM 0 HH22 ARG W 534 3.440 -13.893 0.217 1.00 0.00 H new ATOM 198 N TRP W 535 -1.136 -6.745 -1.520 1.00 0.00 N ATOM 199 CA TRP W 535 -0.608 -5.420 -1.242 1.00 0.00 C ATOM 200 C TRP W 535 -1.041 -4.880 0.115 1.00 0.00 C ATOM 201 O TRP W 535 -2.073 -5.267 0.661 1.00 0.00 O ATOM 202 CB TRP W 535 -1.027 -4.458 -2.345 1.00 0.00 C ATOM 203 CG TRP W 535 -0.208 -4.611 -3.583 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.414 -5.499 -4.596 1.00 0.00 C ATOM 205 CD2 TRP W 535 0.960 -3.867 -3.930 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.550 -5.344 -5.563 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.407 -4.345 -5.176 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.667 -2.834 -3.311 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.533 -3.825 -5.810 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.784 -2.319 -3.941 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.207 -2.816 -5.180 1.00 0.00 C ATOM 0 H TRP W 535 -2.051 -6.938 -1.113 1.00 0.00 H new ATOM 0 HA TRP W 535 0.478 -5.508 -1.213 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -2.077 -4.623 -2.586 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.941 -3.434 -1.981 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.218 -6.219 -4.633 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.617 -5.883 -6.426 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.346 -2.444 -2.356 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.862 -4.206 -6.766 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.339 -1.521 -3.471 1.00 0.00 H new ATOM 0 HH2 TRP W 535 4.084 -2.393 -5.648 1.00 0.00 H new ATOM 222 N SER W 536 -0.229 -3.967 0.636 1.00 0.00 N ATOM 223 CA SER W 536 -0.482 -3.326 1.918 1.00 0.00 C ATOM 224 C SER W 536 0.154 -1.941 1.929 1.00 0.00 C ATOM 225 O SER W 536 0.673 -1.487 0.909 1.00 0.00 O ATOM 226 CB SER W 536 0.083 -4.171 3.061 1.00 0.00 C ATOM 227 OG SER W 536 -0.799 -5.228 3.400 1.00 0.00 O ATOM 0 H SER W 536 0.626 -3.651 0.178 1.00 0.00 H new ATOM 0 HA SER W 536 -1.559 -3.232 2.060 1.00 0.00 H new ATOM 0 HB2 SER W 536 1.051 -4.580 2.771 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.252 -3.541 3.934 1.00 0.00 H new ATOM 0 HG SER W 536 -1.415 -5.391 2.656 1.00 0.00 H new ATOM 233 N MET W 537 0.127 -1.272 3.074 1.00 0.00 N ATOM 234 CA MET W 537 0.721 0.055 3.179 1.00 0.00 C ATOM 235 C MET W 537 1.036 0.415 4.625 1.00 0.00 C ATOM 236 O MET W 537 0.188 0.293 5.510 1.00 0.00 O ATOM 237 CB MET W 537 -0.196 1.117 2.562 1.00 0.00 C ATOM 238 CG MET W 537 -1.679 0.816 2.699 1.00 0.00 C ATOM 239 SD MET W 537 -2.579 2.140 3.529 1.00 0.00 S ATOM 240 CE MET W 537 -2.978 3.199 2.142 1.00 0.00 C ATOM 0 H MET W 537 -0.295 -1.621 3.935 1.00 0.00 H new ATOM 0 HA MET W 537 1.658 0.033 2.622 1.00 0.00 H new ATOM 0 HB2 MET W 537 0.013 2.078 3.032 1.00 0.00 H new ATOM 0 HB3 MET W 537 0.046 1.220 1.504 1.00 0.00 H new ATOM 0 HG2 MET W 537 -2.107 0.655 1.709 1.00 0.00 H new ATOM 0 HG3 MET W 537 -1.808 -0.112 3.257 1.00 0.00 H new ATOM 0 HE1 MET W 537 -3.931 3.695 2.325 1.00 0.00 H new ATOM 0 HE2 MET W 537 -2.196 3.949 2.020 1.00 0.00 H new ATOM 0 HE3 MET W 537 -3.050 2.599 1.235 1.00 0.00 H new ATOM 250 N GLN W 538 2.264 0.866 4.849 1.00 0.00 N ATOM 251 CA GLN W 538 2.711 1.258 6.179 1.00 0.00 C ATOM 252 C GLN W 538 3.439 2.597 6.119 1.00 0.00 C ATOM 253 O GLN W 538 4.127 2.894 5.143 1.00 0.00 O ATOM 254 CB GLN W 538 3.635 0.188 6.765 1.00 0.00 C ATOM 255 CG GLN W 538 3.120 -0.417 8.061 1.00 0.00 C ATOM 256 CD GLN W 538 4.037 -1.494 8.605 1.00 0.00 C ATOM 257 OE1 GLN W 538 3.915 -2.667 8.251 1.00 0.00 O ATOM 258 NE2 GLN W 538 4.964 -1.102 9.472 1.00 0.00 N ATOM 0 H GLN W 538 2.972 0.970 4.122 1.00 0.00 H new ATOM 0 HA GLN W 538 1.837 1.360 6.822 1.00 0.00 H new ATOM 0 HB2 GLN W 538 3.769 -0.606 6.031 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.617 0.626 6.943 1.00 0.00 H new ATOM 0 HG2 GLN W 538 3.008 0.371 8.806 1.00 0.00 H new ATOM 0 HG3 GLN W 538 2.129 -0.839 7.892 1.00 0.00 H new ATOM 0 HE21 GLN W 538 5.030 -0.120 9.738 1.00 0.00 H new ATOM 0 HE22 GLN W 538 5.609 -1.783 9.871 1.00 0.00 H new ATOM 267 N VAL W 539 3.282 3.402 7.162 1.00 0.00 N ATOM 268 CA VAL W 539 3.928 4.707 7.216 1.00 0.00 C ATOM 269 C VAL W 539 5.415 4.567 7.521 1.00 0.00 C ATOM 270 O VAL W 539 5.803 3.877 8.463 1.00 0.00 O ATOM 271 CB VAL W 539 3.279 5.614 8.277 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.500 5.051 9.674 1.00 0.00 C ATOM 273 CG2 VAL W 539 3.824 7.030 8.173 1.00 0.00 C ATOM 0 H VAL W 539 2.715 3.175 7.979 1.00 0.00 H new ATOM 0 HA VAL W 539 3.801 5.165 6.235 1.00 0.00 H new ATOM 0 HB VAL W 539 2.205 5.646 8.091 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.033 5.707 10.409 1.00 0.00 H new ATOM 0 HG12 VAL W 539 3.056 4.058 9.741 1.00 0.00 H new ATOM 0 HG13 VAL W 539 4.569 4.984 9.874 1.00 0.00 H new ATOM 0 HG21 VAL W 539 3.354 7.657 8.931 1.00 0.00 H new ATOM 0 HG22 VAL W 539 4.902 7.017 8.330 1.00 0.00 H new ATOM 0 HG23 VAL W 539 3.607 7.432 7.183 1.00 0.00 H new ATOM 283 N ALA W 540 6.242 5.221 6.714 1.00 0.00 N ATOM 284 CA ALA W 540 7.686 5.164 6.896 1.00 0.00 C ATOM 285 C ALA W 540 8.195 6.382 7.658 1.00 0.00 C ATOM 286 O ALA W 540 7.461 7.348 7.867 1.00 0.00 O ATOM 287 CB ALA W 540 8.385 5.062 5.550 1.00 0.00 C ATOM 0 H ALA W 540 5.937 5.796 5.929 1.00 0.00 H new ATOM 0 HA ALA W 540 7.914 4.275 7.484 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.463 5.020 5.702 1.00 0.00 H new ATOM 0 HB2 ALA W 540 8.056 4.159 5.037 1.00 0.00 H new ATOM 0 HB3 ALA W 540 8.138 5.934 4.945 1.00 0.00 H new ATOM 293 N PRO W 541 9.472 6.355 8.075 1.00 0.00 N ATOM 294 CA PRO W 541 10.085 7.464 8.805 1.00 0.00 C ATOM 295 C PRO W 541 10.433 8.625 7.882 1.00 0.00 C ATOM 296 O PRO W 541 10.572 9.766 8.325 1.00 0.00 O ATOM 297 CB PRO W 541 11.351 6.840 9.387 1.00 0.00 C ATOM 298 CG PRO W 541 11.716 5.765 8.423 1.00 0.00 C ATOM 299 CD PRO W 541 10.421 5.246 7.856 1.00 0.00 C ATOM 0 HA PRO W 541 9.420 7.886 9.559 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.149 7.576 9.481 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.172 6.435 10.383 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.358 6.154 7.633 1.00 0.00 H new ATOM 0 HG3 PRO W 541 12.269 4.968 8.920 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.516 5.004 6.797 1.00 0.00 H new ATOM 0 HD3 PRO W 541 10.098 4.337 8.363 1.00 0.00 H new ATOM 307 N ASN W 542 10.570 8.326 6.593 1.00 0.00 N ATOM 308 CA ASN W 542 10.899 9.341 5.602 1.00 0.00 C ATOM 309 C ASN W 542 9.932 10.516 5.688 1.00 0.00 C ATOM 310 O ASN W 542 10.351 11.673 5.733 1.00 0.00 O ATOM 311 CB ASN W 542 10.867 8.741 4.195 1.00 0.00 C ATOM 312 CG ASN W 542 11.217 9.757 3.126 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.911 10.740 3.390 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.738 9.526 1.910 1.00 0.00 N ATOM 0 H ASN W 542 10.458 7.387 6.212 1.00 0.00 H new ATOM 0 HA ASN W 542 11.905 9.704 5.811 1.00 0.00 H new ATOM 0 HB2 ASN W 542 11.567 7.907 4.143 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.874 8.337 3.998 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.941 10.175 1.150 1.00 0.00 H new ATOM 0 HD22 ASN W 542 10.167 8.699 1.735 1.00 0.00 H new ATOM 321 N GLY W 543 8.637 10.216 5.714 1.00 0.00 N ATOM 322 CA GLY W 543 7.641 11.268 5.799 1.00 0.00 C ATOM 323 C GLY W 543 6.343 10.917 5.096 1.00 0.00 C ATOM 324 O GLY W 543 5.321 11.567 5.316 1.00 0.00 O ATOM 0 H GLY W 543 8.261 9.268 5.678 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.433 11.480 6.848 1.00 0.00 H new ATOM 0 HA3 GLY W 543 8.048 12.181 5.364 1.00 0.00 H new ATOM 328 N ARG W 544 6.376 9.894 4.248 1.00 0.00 N ATOM 329 CA ARG W 544 5.182 9.479 3.517 1.00 0.00 C ATOM 330 C ARG W 544 4.962 7.974 3.616 1.00 0.00 C ATOM 331 O ARG W 544 5.909 7.204 3.775 1.00 0.00 O ATOM 332 CB ARG W 544 5.277 9.909 2.049 1.00 0.00 C ATOM 333 CG ARG W 544 6.213 9.052 1.211 1.00 0.00 C ATOM 334 CD ARG W 544 7.671 9.371 1.499 1.00 0.00 C ATOM 335 NE ARG W 544 8.457 9.489 0.273 1.00 0.00 N ATOM 336 CZ ARG W 544 8.260 10.437 -0.638 1.00 0.00 C ATOM 337 NH1 ARG W 544 7.303 11.338 -0.464 1.00 0.00 N ATOM 338 NH2 ARG W 544 9.019 10.482 -1.724 1.00 0.00 N ATOM 0 H ARG W 544 7.209 9.340 4.050 1.00 0.00 H new ATOM 0 HA ARG W 544 4.324 9.972 3.975 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.281 9.879 1.607 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.614 10.945 2.006 1.00 0.00 H new ATOM 0 HG2 ARG W 544 6.023 7.998 1.415 1.00 0.00 H new ATOM 0 HG3 ARG W 544 6.006 9.214 0.153 1.00 0.00 H new ATOM 0 HD2 ARG W 544 7.734 10.303 2.061 1.00 0.00 H new ATOM 0 HD3 ARG W 544 8.096 8.589 2.128 1.00 0.00 H new ATOM 0 HE ARG W 544 9.197 8.807 0.107 1.00 0.00 H new ATOM 0 HH11 ARG W 544 6.717 11.305 0.370 1.00 0.00 H new ATOM 0 HH12 ARG W 544 7.153 12.065 -1.164 1.00 0.00 H new ATOM 0 HH21 ARG W 544 9.755 9.789 -1.861 1.00 0.00 H new ATOM 0 HH22 ARG W 544 8.867 11.210 -2.422 1.00 0.00 H new ATOM 352 N THR W 545 3.701 7.563 3.515 1.00 0.00 N ATOM 353 CA THR W 545 3.343 6.153 3.585 1.00 0.00 C ATOM 354 C THR W 545 3.651 5.448 2.274 1.00 0.00 C ATOM 355 O THR W 545 3.554 6.042 1.200 1.00 0.00 O ATOM 356 CB THR W 545 1.851 5.959 3.909 1.00 0.00 C ATOM 357 OG1 THR W 545 1.086 7.040 3.364 1.00 0.00 O ATOM 358 CG2 THR W 545 1.628 5.876 5.410 1.00 0.00 C ATOM 0 H THR W 545 2.908 8.191 3.384 1.00 0.00 H new ATOM 0 HA THR W 545 3.940 5.719 4.387 1.00 0.00 H new ATOM 0 HB THR W 545 1.524 5.022 3.459 1.00 0.00 H new ATOM 0 HG1 THR W 545 0.138 6.908 3.573 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.566 5.739 5.613 1.00 0.00 H new ATOM 0 HG22 THR W 545 2.187 5.032 5.815 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.971 6.797 5.880 1.00 0.00 H new ATOM 366 N PHE W 546 4.026 4.181 2.367 1.00 0.00 N ATOM 367 CA PHE W 546 4.353 3.402 1.185 1.00 0.00 C ATOM 368 C PHE W 546 3.458 2.171 1.072 1.00 0.00 C ATOM 369 O PHE W 546 2.753 1.817 2.016 1.00 0.00 O ATOM 370 CB PHE W 546 5.816 2.979 1.232 1.00 0.00 C ATOM 371 CG PHE W 546 6.214 2.350 2.537 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.396 3.126 3.671 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.403 0.980 2.629 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.760 2.545 4.873 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.767 0.396 3.827 1.00 0.00 C ATOM 376 CZ PHE W 546 6.945 1.180 4.950 1.00 0.00 C ATOM 0 H PHE W 546 4.111 3.672 3.247 1.00 0.00 H new ATOM 0 HA PHE W 546 4.184 4.026 0.308 1.00 0.00 H new ATOM 0 HB2 PHE W 546 6.009 2.274 0.424 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.445 3.851 1.051 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.252 4.195 3.616 1.00 0.00 H new ATOM 0 HD2 PHE W 546 6.264 0.362 1.754 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.899 3.160 5.750 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.912 -0.673 3.885 1.00 0.00 H new ATOM 0 HZ PHE W 546 7.229 0.725 5.887 1.00 0.00 H new ATOM 386 N PHE W 547 3.490 1.525 -0.090 1.00 0.00 N ATOM 387 CA PHE W 547 2.682 0.333 -0.326 1.00 0.00 C ATOM 388 C PHE W 547 3.547 -0.919 -0.372 1.00 0.00 C ATOM 389 O PHE W 547 4.519 -0.993 -1.125 1.00 0.00 O ATOM 390 CB PHE W 547 1.892 0.472 -1.630 1.00 0.00 C ATOM 391 CG PHE W 547 0.492 0.977 -1.430 1.00 0.00 C ATOM 392 CD1 PHE W 547 0.263 2.198 -0.816 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.595 0.232 -1.858 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.023 2.666 -0.631 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.885 0.694 -1.675 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.099 1.913 -1.060 1.00 0.00 C ATOM 0 H PHE W 547 4.067 1.807 -0.883 1.00 0.00 H new ATOM 0 HA PHE W 547 1.983 0.235 0.505 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.423 1.151 -2.297 1.00 0.00 H new ATOM 0 HB3 PHE W 547 1.853 -0.497 -2.127 1.00 0.00 H new ATOM 0 HD1 PHE W 547 1.100 2.791 -0.478 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.433 -0.721 -2.340 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.187 3.620 -0.151 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.724 0.103 -2.012 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.106 2.276 -0.915 1.00 0.00 H new ATOM 406 N ILE W 548 3.184 -1.901 0.443 1.00 0.00 N ATOM 407 CA ILE W 548 3.917 -3.156 0.508 1.00 0.00 C ATOM 408 C ILE W 548 3.416 -4.138 -0.547 1.00 0.00 C ATOM 409 O ILE W 548 2.212 -4.310 -0.729 1.00 0.00 O ATOM 410 CB ILE W 548 3.791 -3.798 1.907 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.411 -2.882 2.962 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.451 -5.171 1.941 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.389 -2.196 3.843 1.00 0.00 C ATOM 0 H ILE W 548 2.382 -1.851 1.071 1.00 0.00 H new ATOM 0 HA ILE W 548 4.965 -2.930 0.313 1.00 0.00 H new ATOM 0 HB ILE W 548 2.732 -3.929 2.129 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.085 -3.467 3.588 1.00 0.00 H new ATOM 0 HG13 ILE W 548 5.016 -2.125 2.464 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.347 -5.600 2.938 1.00 0.00 H new ATOM 0 HG22 ILE W 548 3.970 -5.824 1.213 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.509 -5.072 1.697 1.00 0.00 H new ATOM 0 HD11 ILE W 548 3.900 -1.562 4.568 1.00 0.00 H new ATOM 0 HD12 ILE W 548 2.730 -1.584 3.227 1.00 0.00 H new ATOM 0 HD13 ILE W 548 2.800 -2.947 4.369 1.00 0.00 H new ATOM 425 N ASP W 549 4.352 -4.781 -1.233 1.00 0.00 N ATOM 426 CA ASP W 549 4.017 -5.753 -2.266 1.00 0.00 C ATOM 427 C ASP W 549 4.483 -7.149 -1.863 1.00 0.00 C ATOM 428 O ASP W 549 5.677 -7.444 -1.880 1.00 0.00 O ATOM 429 CB ASP W 549 4.655 -5.355 -3.599 1.00 0.00 C ATOM 430 CG ASP W 549 4.051 -6.098 -4.774 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.033 -6.795 -4.577 1.00 0.00 O ATOM 432 OD2 ASP W 549 4.595 -5.982 -5.892 1.00 0.00 O ATOM 0 H ASP W 549 5.353 -4.646 -1.092 1.00 0.00 H new ATOM 0 HA ASP W 549 2.933 -5.767 -2.382 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.534 -4.282 -3.750 1.00 0.00 H new ATOM 0 HB3 ASP W 549 5.726 -5.553 -3.559 1.00 0.00 H new ATOM 437 N HIS W 550 3.533 -8.002 -1.492 1.00 0.00 N ATOM 438 CA HIS W 550 3.849 -9.365 -1.078 1.00 0.00 C ATOM 439 C HIS W 550 4.165 -10.247 -2.282 1.00 0.00 C ATOM 440 O HIS W 550 5.069 -11.082 -2.231 1.00 0.00 O ATOM 441 CB HIS W 550 2.685 -9.963 -0.284 1.00 0.00 C ATOM 442 CG HIS W 550 2.301 -9.157 0.918 1.00 0.00 C ATOM 443 ND1 HIS W 550 2.322 -9.699 2.178 1.00 0.00 N ATOM 444 CD2 HIS W 550 1.895 -7.866 0.997 1.00 0.00 C ATOM 445 CE1 HIS W 550 1.933 -8.736 2.994 1.00 0.00 C ATOM 446 NE2 HIS W 550 1.663 -7.605 2.324 1.00 0.00 N ATOM 0 H HIS W 550 2.539 -7.774 -1.470 1.00 0.00 H new ATOM 0 HA HIS W 550 4.733 -9.325 -0.442 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.819 -10.057 -0.940 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.954 -10.970 0.035 1.00 0.00 H new ATOM 0 HD1 HIS W 550 2.584 -10.651 2.433 1.00 0.00 H new ATOM 0 HD2 HIS W 550 1.777 -7.176 0.174 1.00 0.00 H new ATOM 0 HE1 HIS W 550 1.844 -8.845 4.065 1.00 0.00 H new ATOM 454 N ALA W 551 3.417 -10.058 -3.363 1.00 0.00 N ATOM 455 CA ALA W 551 3.621 -10.839 -4.579 1.00 0.00 C ATOM 456 C ALA W 551 5.061 -10.731 -5.068 1.00 0.00 C ATOM 457 O ALA W 551 5.579 -11.644 -5.712 1.00 0.00 O ATOM 458 CB ALA W 551 2.659 -10.383 -5.666 1.00 0.00 C ATOM 0 H ALA W 551 2.665 -9.372 -3.423 1.00 0.00 H new ATOM 0 HA ALA W 551 3.422 -11.885 -4.346 1.00 0.00 H new ATOM 0 HB1 ALA W 551 2.822 -10.974 -6.567 1.00 0.00 H new ATOM 0 HB2 ALA W 551 1.633 -10.518 -5.324 1.00 0.00 H new ATOM 0 HB3 ALA W 551 2.832 -9.330 -5.886 1.00 0.00 H new ATOM 464 N SER W 552 5.703 -9.609 -4.760 1.00 0.00 N ATOM 465 CA SER W 552 7.084 -9.380 -5.172 1.00 0.00 C ATOM 466 C SER W 552 8.010 -9.196 -3.969 1.00 0.00 C ATOM 467 O SER W 552 9.231 -9.201 -4.117 1.00 0.00 O ATOM 468 CB SER W 552 7.167 -8.149 -6.076 1.00 0.00 C ATOM 469 OG SER W 552 7.970 -8.407 -7.215 1.00 0.00 O ATOM 0 H SER W 552 5.290 -8.844 -4.227 1.00 0.00 H new ATOM 0 HA SER W 552 7.413 -10.262 -5.721 1.00 0.00 H new ATOM 0 HB2 SER W 552 6.165 -7.857 -6.392 1.00 0.00 H new ATOM 0 HB3 SER W 552 7.582 -7.310 -5.517 1.00 0.00 H new ATOM 0 HG SER W 552 8.006 -7.606 -7.778 1.00 0.00 H new ATOM 475 N ARG W 553 7.429 -9.026 -2.783 1.00 0.00 N ATOM 476 CA ARG W 553 8.214 -8.836 -1.569 1.00 0.00 C ATOM 477 C ARG W 553 8.995 -7.527 -1.627 1.00 0.00 C ATOM 478 O ARG W 553 10.135 -7.453 -1.168 1.00 0.00 O ATOM 479 CB ARG W 553 9.175 -10.009 -1.363 1.00 0.00 C ATOM 480 CG ARG W 553 8.476 -11.346 -1.182 1.00 0.00 C ATOM 481 CD ARG W 553 7.792 -11.438 0.172 1.00 0.00 C ATOM 482 NE ARG W 553 7.356 -12.799 0.474 1.00 0.00 N ATOM 483 CZ ARG W 553 8.158 -13.738 0.968 1.00 0.00 C ATOM 484 NH1 ARG W 553 9.433 -13.465 1.211 1.00 0.00 N ATOM 485 NH2 ARG W 553 7.686 -14.952 1.216 1.00 0.00 N ATOM 0 H ARG W 553 6.419 -9.016 -2.639 1.00 0.00 H new ATOM 0 HA ARG W 553 7.525 -8.792 -0.726 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.846 -10.073 -2.220 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.794 -9.811 -0.488 1.00 0.00 H new ATOM 0 HG2 ARG W 553 7.739 -11.482 -1.973 1.00 0.00 H new ATOM 0 HG3 ARG W 553 9.202 -12.153 -1.280 1.00 0.00 H new ATOM 0 HD2 ARG W 553 8.477 -11.096 0.948 1.00 0.00 H new ATOM 0 HD3 ARG W 553 6.931 -10.769 0.189 1.00 0.00 H new ATOM 0 HE ARG W 553 6.382 -13.043 0.296 1.00 0.00 H new ATOM 0 HH11 ARG W 553 9.801 -12.533 1.019 1.00 0.00 H new ATOM 0 HH12 ARG W 553 10.046 -14.187 1.590 1.00 0.00 H new ATOM 0 HH21 ARG W 553 6.707 -15.167 1.028 1.00 0.00 H new ATOM 0 HH22 ARG W 553 8.302 -15.671 1.595 1.00 0.00 H new ATOM 499 N ARG W 554 8.374 -6.498 -2.194 1.00 0.00 N ATOM 500 CA ARG W 554 9.010 -5.192 -2.311 1.00 0.00 C ATOM 501 C ARG W 554 8.013 -4.075 -2.023 1.00 0.00 C ATOM 502 O ARG W 554 6.809 -4.236 -2.221 1.00 0.00 O ATOM 503 CB ARG W 554 9.600 -5.011 -3.711 1.00 0.00 C ATOM 504 CG ARG W 554 10.616 -6.077 -4.087 1.00 0.00 C ATOM 505 CD ARG W 554 10.615 -6.340 -5.584 1.00 0.00 C ATOM 506 NE ARG W 554 11.538 -5.460 -6.295 1.00 0.00 N ATOM 507 CZ ARG W 554 11.698 -5.472 -7.614 1.00 0.00 C ATOM 508 NH1 ARG W 554 10.998 -6.315 -8.361 1.00 0.00 N ATOM 509 NH2 ARG W 554 12.558 -4.642 -8.187 1.00 0.00 N ATOM 0 H ARG W 554 7.431 -6.544 -2.580 1.00 0.00 H new ATOM 0 HA ARG W 554 9.813 -5.140 -1.575 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.791 -5.019 -4.441 1.00 0.00 H new ATOM 0 HB3 ARG W 554 10.074 -4.032 -3.772 1.00 0.00 H new ATOM 0 HG2 ARG W 554 11.611 -5.761 -3.772 1.00 0.00 H new ATOM 0 HG3 ARG W 554 10.391 -7.001 -3.554 1.00 0.00 H new ATOM 0 HD2 ARG W 554 10.889 -7.379 -5.770 1.00 0.00 H new ATOM 0 HD3 ARG W 554 9.607 -6.201 -5.976 1.00 0.00 H new ATOM 0 HE ARG W 554 12.091 -4.799 -5.749 1.00 0.00 H new ATOM 0 HH11 ARG W 554 10.336 -6.955 -7.923 1.00 0.00 H new ATOM 0 HH12 ARG W 554 11.122 -6.323 -9.373 1.00 0.00 H new ATOM 0 HH21 ARG W 554 13.098 -3.993 -7.615 1.00 0.00 H new ATOM 0 HH22 ARG W 554 12.680 -4.653 -9.200 1.00 0.00 H new ATOM 523 N THR W 555 8.524 -2.942 -1.555 1.00 0.00 N ATOM 524 CA THR W 555 7.679 -1.797 -1.239 1.00 0.00 C ATOM 525 C THR W 555 7.785 -0.725 -2.319 1.00 0.00 C ATOM 526 O THR W 555 8.656 -0.790 -3.188 1.00 0.00 O ATOM 527 CB THR W 555 8.055 -1.180 0.119 1.00 0.00 C ATOM 528 OG1 THR W 555 9.379 -0.633 0.061 1.00 0.00 O ATOM 529 CG2 THR W 555 7.980 -2.221 1.226 1.00 0.00 C ATOM 0 H THR W 555 9.519 -2.792 -1.386 1.00 0.00 H new ATOM 0 HA THR W 555 6.653 -2.162 -1.191 1.00 0.00 H new ATOM 0 HB THR W 555 7.343 -0.385 0.340 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.550 -0.104 0.868 1.00 0.00 H new ATOM 0 HG21 THR W 555 8.250 -1.761 2.177 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.965 -2.614 1.288 1.00 0.00 H new ATOM 0 HG23 THR W 555 8.671 -3.035 1.007 1.00 0.00 H new ATOM 537 N THR W 556 6.895 0.259 -2.262 1.00 0.00 N ATOM 538 CA THR W 556 6.891 1.342 -3.239 1.00 0.00 C ATOM 539 C THR W 556 6.168 2.571 -2.702 1.00 0.00 C ATOM 540 O THR W 556 5.338 2.475 -1.798 1.00 0.00 O ATOM 541 CB THR W 556 6.230 0.908 -4.559 1.00 0.00 C ATOM 542 OG1 THR W 556 5.980 2.053 -5.382 1.00 0.00 O ATOM 543 CG2 THR W 556 4.923 0.173 -4.296 1.00 0.00 C ATOM 0 H THR W 556 6.168 0.329 -1.551 1.00 0.00 H new ATOM 0 HA THR W 556 7.934 1.594 -3.429 1.00 0.00 H new ATOM 0 HB THR W 556 6.912 0.231 -5.074 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.561 1.768 -6.221 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.475 -0.123 -5.244 1.00 0.00 H new ATOM 0 HG22 THR W 556 5.119 -0.714 -3.694 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.238 0.830 -3.761 1.00 0.00 H new ATOM 551 N TRP W 557 6.498 3.726 -3.267 1.00 0.00 N ATOM 552 CA TRP W 557 5.893 4.988 -2.856 1.00 0.00 C ATOM 553 C TRP W 557 4.522 5.184 -3.492 1.00 0.00 C ATOM 554 O TRP W 557 3.709 5.969 -3.004 1.00 0.00 O ATOM 555 CB TRP W 557 6.804 6.151 -3.245 1.00 0.00 C ATOM 556 CG TRP W 557 8.047 6.230 -2.419 1.00 0.00 C ATOM 557 CD1 TRP W 557 9.330 6.324 -2.869 1.00 0.00 C ATOM 558 CD2 TRP W 557 8.120 6.218 -0.993 1.00 0.00 C ATOM 559 NE1 TRP W 557 10.199 6.371 -1.808 1.00 0.00 N ATOM 560 CE2 TRP W 557 9.479 6.309 -0.643 1.00 0.00 C ATOM 561 CE3 TRP W 557 7.165 6.140 0.020 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.907 6.325 0.682 1.00 0.00 C ATOM 563 CZ3 TRP W 557 7.588 6.154 1.336 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.949 6.247 1.657 1.00 0.00 C ATOM 0 H TRP W 557 7.185 3.815 -4.015 1.00 0.00 H new ATOM 0 HA TRP W 557 5.766 4.960 -1.774 1.00 0.00 H new ATOM 0 HB2 TRP W 557 7.079 6.052 -4.295 1.00 0.00 H new ATOM 0 HB3 TRP W 557 6.251 7.085 -3.147 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.620 6.357 -3.909 1.00 0.00 H new ATOM 0 HE1 TRP W 557 11.214 6.441 -1.875 1.00 0.00 H new ATOM 0 HE3 TRP W 557 6.114 6.070 -0.219 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.955 6.396 0.931 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.858 6.092 2.129 1.00 0.00 H new ATOM 0 HH2 TRP W 557 9.248 6.257 2.695 1.00 0.00 H new ATOM 575 N ILE W 558 4.276 4.483 -4.591 1.00 0.00 N ATOM 576 CA ILE W 558 3.009 4.602 -5.300 1.00 0.00 C ATOM 577 C ILE W 558 2.102 3.407 -5.030 1.00 0.00 C ATOM 578 O ILE W 558 2.568 2.275 -4.905 1.00 0.00 O ATOM 579 CB ILE W 558 3.239 4.736 -6.817 1.00 0.00 C ATOM 580 CG1 ILE W 558 4.414 5.679 -7.094 1.00 0.00 C ATOM 581 CG2 ILE W 558 1.976 5.236 -7.503 1.00 0.00 C ATOM 582 CD1 ILE W 558 5.524 5.040 -7.899 1.00 0.00 C ATOM 0 H ILE W 558 4.936 3.827 -5.010 1.00 0.00 H new ATOM 0 HA ILE W 558 2.519 5.502 -4.929 1.00 0.00 H new ATOM 0 HB ILE W 558 3.482 3.754 -7.222 1.00 0.00 H new ATOM 0 HG12 ILE W 558 4.048 6.556 -7.628 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.820 6.030 -6.145 1.00 0.00 H new ATOM 0 HG21 ILE W 558 2.155 5.325 -8.574 1.00 0.00 H new ATOM 0 HG22 ILE W 558 1.164 4.531 -7.328 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.704 6.211 -7.098 1.00 0.00 H new ATOM 0 HD11 ILE W 558 6.322 5.765 -8.057 1.00 0.00 H new ATOM 0 HD12 ILE W 558 5.917 4.180 -7.358 1.00 0.00 H new ATOM 0 HD13 ILE W 558 5.133 4.714 -8.863 1.00 0.00 H new ATOM 594 N ASP W 559 0.802 3.672 -4.939 1.00 0.00 N ATOM 595 CA ASP W 559 -0.177 2.623 -4.680 1.00 0.00 C ATOM 596 C ASP W 559 -0.648 1.980 -5.984 1.00 0.00 C ATOM 597 O ASP W 559 -0.761 2.652 -7.009 1.00 0.00 O ATOM 598 CB ASP W 559 -1.376 3.194 -3.921 1.00 0.00 C ATOM 599 CG ASP W 559 -2.060 4.312 -4.681 1.00 0.00 C ATOM 600 OD1 ASP W 559 -2.507 4.068 -5.823 1.00 0.00 O ATOM 601 OD2 ASP W 559 -2.150 5.433 -4.137 1.00 0.00 O ATOM 0 H ASP W 559 0.403 4.605 -5.041 1.00 0.00 H new ATOM 0 HA ASP W 559 0.302 1.857 -4.071 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.094 2.397 -3.728 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -1.045 3.566 -2.951 1.00 0.00 H new ATOM 606 N PRO W 560 -0.939 0.666 -5.962 1.00 0.00 N ATOM 607 CA PRO W 560 -1.404 -0.054 -7.140 1.00 0.00 C ATOM 608 C PRO W 560 -2.910 0.073 -7.336 1.00 0.00 C ATOM 609 O PRO W 560 -3.404 0.071 -8.464 1.00 0.00 O ATOM 610 CB PRO W 560 -1.028 -1.509 -6.849 1.00 0.00 C ATOM 611 CG PRO W 560 -0.752 -1.601 -5.377 1.00 0.00 C ATOM 612 CD PRO W 560 -0.843 -0.214 -4.789 1.00 0.00 C ATOM 0 HA PRO W 560 -0.959 0.338 -8.055 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -1.838 -2.181 -7.133 1.00 0.00 H new ATOM 0 HB3 PRO W 560 -0.151 -1.804 -7.426 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.471 -2.265 -4.897 1.00 0.00 H new ATOM 0 HG3 PRO W 560 0.238 -2.023 -5.202 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -1.714 -0.112 -4.141 1.00 0.00 H new ATOM 0 HD3 PRO W 560 0.033 0.021 -4.185 1.00 0.00 H new ATOM 620 N ARG W 561 -3.634 0.182 -6.229 1.00 0.00 N ATOM 621 CA ARG W 561 -5.083 0.310 -6.267 1.00 0.00 C ATOM 622 C ARG W 561 -5.509 1.447 -7.193 1.00 0.00 C ATOM 623 O ARG W 561 -6.631 1.461 -7.698 1.00 0.00 O ATOM 624 CB ARG W 561 -5.620 0.550 -4.856 1.00 0.00 C ATOM 625 CG ARG W 561 -4.782 1.520 -4.041 1.00 0.00 C ATOM 626 CD ARG W 561 -5.608 2.203 -2.963 1.00 0.00 C ATOM 627 NE ARG W 561 -5.279 1.714 -1.627 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.548 2.384 -0.512 1.00 0.00 C ATOM 629 NH1 ARG W 561 -6.149 3.565 -0.574 1.00 0.00 N ATOM 630 NH2 ARG W 561 -5.219 1.875 0.667 1.00 0.00 N ATOM 0 H ARG W 561 -3.237 0.184 -5.289 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.500 -0.618 -6.658 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.639 0.932 -4.924 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.672 -0.403 -4.329 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -3.951 0.986 -3.580 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -4.350 2.272 -4.701 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -5.441 3.279 -3.006 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -6.667 2.037 -3.159 1.00 0.00 H new ATOM 0 HE ARG W 561 -4.817 0.808 -1.545 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -6.405 3.960 -1.479 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -6.355 4.078 0.283 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -4.758 0.967 0.720 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -5.427 2.392 1.522 1.00 0.00 H new ATOM 644 N ASN W 562 -4.607 2.399 -7.414 1.00 0.00 N ATOM 645 CA ASN W 562 -4.894 3.539 -8.283 1.00 0.00 C ATOM 646 C ASN W 562 -3.696 3.852 -9.174 1.00 0.00 C ATOM 647 O ASN W 562 -3.843 4.068 -10.376 1.00 0.00 O ATOM 648 CB ASN W 562 -5.260 4.786 -7.463 1.00 0.00 C ATOM 649 CG ASN W 562 -5.804 4.461 -6.083 1.00 0.00 C ATOM 650 OD1 ASN W 562 -6.781 3.726 -5.945 1.00 0.00 O ATOM 651 ND2 ASN W 562 -5.168 5.012 -5.055 1.00 0.00 N ATOM 0 H ASN W 562 -3.673 2.405 -7.005 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.746 3.268 -8.906 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -4.376 5.415 -7.358 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -6.002 5.367 -8.011 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -5.486 4.832 -4.103 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -4.362 5.615 -5.218 1.00 0.00 H new ATOM 658 N GLY W 563 -2.512 3.880 -8.572 1.00 0.00 N ATOM 659 CA GLY W 563 -1.304 4.173 -9.319 1.00 0.00 C ATOM 660 C GLY W 563 -0.803 5.584 -9.077 1.00 0.00 C ATOM 661 O GLY W 563 -0.315 6.243 -9.993 1.00 0.00 O ATOM 0 H GLY W 563 -2.368 3.704 -7.578 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.526 3.462 -9.041 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.496 4.036 -10.383 1.00 0.00 H new ATOM 727 N GLY P 228 13.586 6.898 1.331 1.00 0.00 N ATOM 728 CA GLY P 228 13.496 5.787 2.260 1.00 0.00 C ATOM 729 C GLY P 228 12.848 4.566 1.641 1.00 0.00 C ATOM 730 O GLY P 228 13.507 3.785 0.953 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.495 5.527 2.609 1.00 0.00 H new ATOM 0 HA3 GLY P 228 12.923 6.094 3.135 1.00 0.00 H new ATOM 734 N LEU P 229 11.552 4.401 1.884 1.00 0.00 N ATOM 735 CA LEU P 229 10.809 3.267 1.345 1.00 0.00 C ATOM 736 C LEU P 229 11.295 1.953 1.953 1.00 0.00 C ATOM 737 O LEU P 229 11.994 1.179 1.300 1.00 0.00 O ATOM 738 CB LEU P 229 10.942 3.217 -0.177 1.00 0.00 C ATOM 739 CG LEU P 229 10.102 2.141 -0.865 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.673 2.168 -0.345 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.127 2.330 -2.373 1.00 0.00 C ATOM 0 H LEU P 229 10.994 5.039 2.451 1.00 0.00 H new ATOM 0 HA LEU P 229 9.759 3.400 1.607 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.663 4.189 -0.583 1.00 0.00 H new ATOM 0 HB3 LEU P 229 11.990 3.055 -0.430 1.00 0.00 H new ATOM 0 HG LEU P 229 10.532 1.166 -0.634 1.00 0.00 H new ATOM 0 HD11 LEU P 229 8.089 1.396 -0.845 1.00 0.00 H new ATOM 0 HD12 LEU P 229 8.673 1.984 0.729 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.231 3.144 -0.546 1.00 0.00 H new ATOM 0 HD21 LEU P 229 9.524 1.555 -2.847 1.00 0.00 H new ATOM 0 HD22 LEU P 229 9.721 3.310 -2.624 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.154 2.260 -2.731 1.00 0.00 H new ATOM 753 N PRO P 230 10.925 1.682 3.217 1.00 0.00 N ATOM 754 CA PRO P 230 11.323 0.452 3.910 1.00 0.00 C ATOM 755 C PRO P 230 10.913 -0.796 3.137 1.00 0.00 C ATOM 756 O PRO P 230 9.783 -1.269 3.256 1.00 0.00 O ATOM 757 CB PRO P 230 10.571 0.527 5.243 1.00 0.00 C ATOM 758 CG PRO P 230 10.286 1.976 5.441 1.00 0.00 C ATOM 759 CD PRO P 230 10.088 2.548 4.066 1.00 0.00 C ATOM 0 HA PRO P 230 12.405 0.380 4.025 1.00 0.00 H new ATOM 0 HB2 PRO P 230 9.651 -0.056 5.211 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.173 0.128 6.059 1.00 0.00 H new ATOM 0 HG2 PRO P 230 9.397 2.119 6.055 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.111 2.470 5.954 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.041 2.517 3.764 1.00 0.00 H new ATOM 0 HD3 PRO P 230 10.404 3.590 4.014 1.00 0.00 H new ATOM 767 N SER P 231 11.837 -1.323 2.342 1.00 0.00 N ATOM 768 CA SER P 231 11.572 -2.514 1.544 1.00 0.00 C ATOM 769 C SER P 231 10.944 -3.617 2.390 1.00 0.00 C ATOM 770 O SER P 231 10.881 -3.517 3.615 1.00 0.00 O ATOM 771 CB SER P 231 12.865 -3.022 0.902 1.00 0.00 C ATOM 772 OG SER P 231 12.738 -3.105 -0.507 1.00 0.00 O ATOM 0 H SER P 231 12.778 -0.944 2.233 1.00 0.00 H new ATOM 0 HA SER P 231 10.866 -2.240 0.760 1.00 0.00 H new ATOM 0 HB2 SER P 231 13.688 -2.354 1.157 1.00 0.00 H new ATOM 0 HB3 SER P 231 13.114 -4.003 1.306 1.00 0.00 H new ATOM 0 HG SER P 231 13.578 -3.430 -0.893 1.00 0.00 H new