USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=7 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 Single : P 231 SER OG : rot 37:sc= 0.575 USER MOD Single : W 536 SER OG : rot 180:sc= 0 USER MOD Single : W 537 MET CE :methyl -125:sc= -0.403 (180deg=-4.57!) USER MOD Single : W 538 GLN : amide:sc= -0.16 K(o=-0.16,f=-1.9!) USER MOD Single : W 542 ASN : amide:sc= -3.25! K(o=-3.3!,f=-1.8) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0648 USER MOD Single : W 550 HIS : no HD1:sc= -0.538 X(o=-0.54,f=-0.12) USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot 11:sc= -1.16 USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.321 USER MOD Single : W 562 ASN : amide:sc= 0.87 K(o=0.87,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.389 -2.582 -0.896 1.00 0.00 N ATOM 128 CA LEU W 531 -5.136 -2.892 -1.580 1.00 0.00 C ATOM 129 C LEU W 531 -5.291 -4.160 -2.415 1.00 0.00 C ATOM 130 O LEU W 531 -6.038 -5.065 -2.043 1.00 0.00 O ATOM 131 CB LEU W 531 -4.011 -3.073 -0.555 1.00 0.00 C ATOM 132 CG LEU W 531 -4.183 -2.269 0.735 1.00 0.00 C ATOM 133 CD1 LEU W 531 -4.603 -3.176 1.880 1.00 0.00 C ATOM 134 CD2 LEU W 531 -2.900 -1.536 1.079 1.00 0.00 C ATOM 0 HA LEU W 531 -4.883 -2.064 -2.243 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -3.937 -4.130 -0.300 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -3.066 -2.790 -1.020 1.00 0.00 H new ATOM 0 HG LEU W 531 -4.970 -1.531 0.577 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -4.720 -2.585 2.788 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -5.550 -3.656 1.635 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -3.840 -3.938 2.039 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -3.040 -0.969 1.999 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -2.094 -2.257 1.216 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -2.642 -0.854 0.269 1.00 0.00 H new ATOM 146 N PRO W 532 -4.601 -4.234 -3.566 1.00 0.00 N ATOM 147 CA PRO W 532 -4.679 -5.392 -4.461 1.00 0.00 C ATOM 148 C PRO W 532 -4.493 -6.731 -3.740 1.00 0.00 C ATOM 149 O PRO W 532 -4.440 -6.791 -2.512 1.00 0.00 O ATOM 150 CB PRO W 532 -3.546 -5.147 -5.454 1.00 0.00 C ATOM 151 CG PRO W 532 -3.397 -3.671 -5.493 1.00 0.00 C ATOM 152 CD PRO W 532 -3.710 -3.185 -4.102 1.00 0.00 C ATOM 0 HA PRO W 532 -5.663 -5.474 -4.923 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.624 -5.630 -5.131 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -3.788 -5.547 -6.439 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.386 -3.389 -5.787 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.076 -3.229 -6.223 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -2.807 -3.079 -3.501 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.199 -2.211 -4.117 1.00 0.00 H new ATOM 160 N PRO W 533 -4.429 -7.833 -4.510 1.00 0.00 N ATOM 161 CA PRO W 533 -4.296 -9.192 -3.965 1.00 0.00 C ATOM 162 C PRO W 533 -3.000 -9.474 -3.226 1.00 0.00 C ATOM 163 O PRO W 533 -2.877 -10.502 -2.559 1.00 0.00 O ATOM 164 CB PRO W 533 -4.363 -10.089 -5.200 1.00 0.00 C ATOM 165 CG PRO W 533 -4.952 -9.247 -6.279 1.00 0.00 C ATOM 166 CD PRO W 533 -4.525 -7.843 -5.979 1.00 0.00 C ATOM 0 HA PRO W 533 -5.072 -9.356 -3.218 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.372 -10.446 -5.479 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -4.977 -10.970 -5.011 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -4.596 -9.563 -7.260 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.039 -9.331 -6.292 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -3.571 -7.603 -6.447 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.250 -7.114 -6.341 1.00 0.00 H new ATOM 174 N ARG W 534 -2.032 -8.597 -3.350 1.00 0.00 N ATOM 175 CA ARG W 534 -0.753 -8.819 -2.687 1.00 0.00 C ATOM 176 C ARG W 534 -0.124 -7.520 -2.226 1.00 0.00 C ATOM 177 O ARG W 534 1.076 -7.308 -2.400 1.00 0.00 O ATOM 178 CB ARG W 534 0.203 -9.559 -3.623 1.00 0.00 C ATOM 179 CG ARG W 534 -0.144 -11.028 -3.809 1.00 0.00 C ATOM 180 CD ARG W 534 0.311 -11.862 -2.622 1.00 0.00 C ATOM 181 NE ARG W 534 -0.198 -13.228 -2.684 1.00 0.00 N ATOM 182 CZ ARG W 534 -0.241 -14.046 -1.637 1.00 0.00 C ATOM 183 NH1 ARG W 534 0.193 -13.634 -0.454 1.00 0.00 N ATOM 184 NH2 ARG W 534 -0.717 -15.276 -1.773 1.00 0.00 N ATOM 0 H ARG W 534 -2.095 -7.735 -3.892 1.00 0.00 H new ATOM 0 HA ARG W 534 -0.942 -9.428 -1.803 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.199 -9.067 -4.596 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.217 -9.480 -3.230 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.221 -11.135 -3.939 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.326 -11.402 -4.719 1.00 0.00 H new ATOM 0 HD2 ARG W 534 1.400 -11.883 -2.590 1.00 0.00 H new ATOM 0 HD3 ARG W 534 -0.026 -11.392 -1.698 1.00 0.00 H new ATOM 0 HE ARG W 534 -0.540 -13.575 -3.580 1.00 0.00 H new ATOM 0 HH11 ARG W 534 0.560 -12.689 -0.347 1.00 0.00 H new ATOM 0 HH12 ARG W 534 0.160 -14.262 0.349 1.00 0.00 H new ATOM 0 HH21 ARG W 534 -1.051 -15.596 -2.682 1.00 0.00 H new ATOM 0 HH22 ARG W 534 -0.749 -15.902 -0.969 1.00 0.00 H new ATOM 198 N TRP W 535 -0.929 -6.649 -1.642 1.00 0.00 N ATOM 199 CA TRP W 535 -0.413 -5.374 -1.170 1.00 0.00 C ATOM 200 C TRP W 535 -0.966 -4.981 0.192 1.00 0.00 C ATOM 201 O TRP W 535 -1.908 -5.588 0.701 1.00 0.00 O ATOM 202 CB TRP W 535 -0.707 -4.285 -2.189 1.00 0.00 C ATOM 203 CG TRP W 535 0.006 -4.503 -3.481 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.254 -5.475 -4.401 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.107 -3.748 -3.987 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.610 -5.363 -5.462 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.459 -4.307 -5.230 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.826 -2.648 -3.513 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.501 -3.800 -6.003 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.859 -2.147 -4.281 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.188 -2.722 -5.514 1.00 0.00 C ATOM 0 H TRP W 535 -1.926 -6.796 -1.485 1.00 0.00 H new ATOM 0 HA TRP W 535 0.664 -5.490 -1.052 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.781 -4.244 -2.373 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.417 -3.318 -1.777 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.027 -6.224 -4.309 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.620 -5.964 -6.286 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.579 -2.197 -2.563 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.758 -4.242 -6.954 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.422 -1.297 -3.924 1.00 0.00 H new ATOM 0 HH2 TRP W 535 4.001 -2.306 -6.091 1.00 0.00 H new ATOM 222 N SER W 536 -0.358 -3.948 0.770 1.00 0.00 N ATOM 223 CA SER W 536 -0.758 -3.440 2.074 1.00 0.00 C ATOM 224 C SER W 536 -0.278 -2.007 2.258 1.00 0.00 C ATOM 225 O SER W 536 0.150 -1.355 1.307 1.00 0.00 O ATOM 226 CB SER W 536 -0.185 -4.316 3.183 1.00 0.00 C ATOM 227 OG SER W 536 -1.196 -5.094 3.801 1.00 0.00 O ATOM 0 H SER W 536 0.422 -3.444 0.348 1.00 0.00 H new ATOM 0 HA SER W 536 -1.846 -3.460 2.128 1.00 0.00 H new ATOM 0 HB2 SER W 536 0.581 -4.973 2.771 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.301 -3.689 3.930 1.00 0.00 H new ATOM 0 HG SER W 536 -0.799 -5.646 4.506 1.00 0.00 H new ATOM 233 N MET W 537 -0.357 -1.523 3.491 1.00 0.00 N ATOM 234 CA MET W 537 0.065 -0.167 3.808 1.00 0.00 C ATOM 235 C MET W 537 1.021 -0.156 4.993 1.00 0.00 C ATOM 236 O MET W 537 0.976 -1.042 5.848 1.00 0.00 O ATOM 237 CB MET W 537 -1.157 0.694 4.117 1.00 0.00 C ATOM 238 CG MET W 537 -2.095 0.862 2.934 1.00 0.00 C ATOM 239 SD MET W 537 -3.001 2.419 2.978 1.00 0.00 S ATOM 240 CE MET W 537 -1.925 3.464 1.999 1.00 0.00 C ATOM 0 H MET W 537 -0.710 -2.052 4.289 1.00 0.00 H new ATOM 0 HA MET W 537 0.589 0.241 2.944 1.00 0.00 H new ATOM 0 HB2 MET W 537 -1.706 0.247 4.945 1.00 0.00 H new ATOM 0 HB3 MET W 537 -0.824 1.677 4.449 1.00 0.00 H new ATOM 0 HG2 MET W 537 -1.520 0.807 2.010 1.00 0.00 H new ATOM 0 HG3 MET W 537 -2.804 0.034 2.918 1.00 0.00 H new ATOM 0 HE1 MET W 537 -1.659 4.352 2.573 1.00 0.00 H new ATOM 0 HE2 MET W 537 -1.020 2.914 1.741 1.00 0.00 H new ATOM 0 HE3 MET W 537 -2.440 3.763 1.086 1.00 0.00 H new ATOM 250 N GLN W 538 1.883 0.852 5.042 1.00 0.00 N ATOM 251 CA GLN W 538 2.847 0.977 6.127 1.00 0.00 C ATOM 252 C GLN W 538 3.518 2.346 6.108 1.00 0.00 C ATOM 253 O GLN W 538 4.014 2.790 5.074 1.00 0.00 O ATOM 254 CB GLN W 538 3.905 -0.123 6.026 1.00 0.00 C ATOM 255 CG GLN W 538 4.913 -0.105 7.163 1.00 0.00 C ATOM 256 CD GLN W 538 4.345 -0.664 8.453 1.00 0.00 C ATOM 257 OE1 GLN W 538 3.399 -0.115 9.016 1.00 0.00 O ATOM 258 NE2 GLN W 538 4.920 -1.763 8.926 1.00 0.00 N ATOM 0 H GLN W 538 1.934 1.594 4.344 1.00 0.00 H new ATOM 0 HA GLN W 538 2.309 0.871 7.069 1.00 0.00 H new ATOM 0 HB2 GLN W 538 3.408 -1.093 6.008 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.436 -0.019 5.080 1.00 0.00 H new ATOM 0 HG2 GLN W 538 5.790 -0.684 6.875 1.00 0.00 H new ATOM 0 HG3 GLN W 538 5.248 0.919 7.331 1.00 0.00 H new ATOM 0 HE21 GLN W 538 5.703 -2.185 8.426 1.00 0.00 H new ATOM 0 HE22 GLN W 538 4.579 -2.186 9.790 1.00 0.00 H new ATOM 267 N VAL W 539 3.530 3.007 7.259 1.00 0.00 N ATOM 268 CA VAL W 539 4.145 4.322 7.375 1.00 0.00 C ATOM 269 C VAL W 539 5.643 4.195 7.627 1.00 0.00 C ATOM 270 O VAL W 539 6.069 3.514 8.559 1.00 0.00 O ATOM 271 CB VAL W 539 3.509 5.140 8.515 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.743 4.459 9.855 1.00 0.00 C ATOM 273 CG2 VAL W 539 4.060 6.559 8.526 1.00 0.00 C ATOM 0 H VAL W 539 3.121 2.654 8.124 1.00 0.00 H new ATOM 0 HA VAL W 539 3.976 4.842 6.432 1.00 0.00 H new ATOM 0 HB VAL W 539 2.434 5.194 8.344 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.287 5.051 10.649 1.00 0.00 H new ATOM 0 HG12 VAL W 539 3.296 3.465 9.841 1.00 0.00 H new ATOM 0 HG13 VAL W 539 4.814 4.372 10.037 1.00 0.00 H new ATOM 0 HG21 VAL W 539 3.599 7.122 9.338 1.00 0.00 H new ATOM 0 HG22 VAL W 539 5.140 6.529 8.672 1.00 0.00 H new ATOM 0 HG23 VAL W 539 3.836 7.044 7.576 1.00 0.00 H new ATOM 283 N ALA W 540 6.438 4.848 6.786 1.00 0.00 N ATOM 284 CA ALA W 540 7.889 4.797 6.914 1.00 0.00 C ATOM 285 C ALA W 540 8.428 6.023 7.643 1.00 0.00 C ATOM 286 O ALA W 540 7.702 6.990 7.873 1.00 0.00 O ATOM 287 CB ALA W 540 8.531 4.673 5.541 1.00 0.00 C ATOM 0 H ALA W 540 6.102 5.418 6.010 1.00 0.00 H new ATOM 0 HA ALA W 540 8.144 3.919 7.508 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.615 4.636 5.648 1.00 0.00 H new ATOM 0 HB2 ALA W 540 8.183 3.760 5.058 1.00 0.00 H new ATOM 0 HB3 ALA W 540 8.256 5.534 4.932 1.00 0.00 H new ATOM 293 N PRO W 541 9.721 6.000 8.012 1.00 0.00 N ATOM 294 CA PRO W 541 10.361 7.117 8.713 1.00 0.00 C ATOM 295 C PRO W 541 10.553 8.323 7.802 1.00 0.00 C ATOM 296 O PRO W 541 10.655 9.458 8.269 1.00 0.00 O ATOM 297 CB PRO W 541 11.715 6.542 9.137 1.00 0.00 C ATOM 298 CG PRO W 541 11.995 5.465 8.147 1.00 0.00 C ATOM 299 CD PRO W 541 10.658 4.888 7.769 1.00 0.00 C ATOM 0 HA PRO W 541 9.761 7.479 9.548 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.492 7.306 9.121 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.677 6.147 10.152 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.509 5.864 7.272 1.00 0.00 H new ATOM 0 HG3 PRO W 541 12.642 4.700 8.576 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.639 4.568 6.727 1.00 0.00 H new ATOM 0 HD3 PRO W 541 10.412 4.016 8.375 1.00 0.00 H new ATOM 307 N ASN W 542 10.595 8.067 6.498 1.00 0.00 N ATOM 308 CA ASN W 542 10.767 9.126 5.512 1.00 0.00 C ATOM 309 C ASN W 542 9.776 10.257 5.758 1.00 0.00 C ATOM 310 O ASN W 542 10.073 11.424 5.501 1.00 0.00 O ATOM 311 CB ASN W 542 10.580 8.566 4.101 1.00 0.00 C ATOM 312 CG ASN W 542 10.825 9.606 3.025 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.673 10.485 3.176 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.080 9.508 1.931 1.00 0.00 N ATOM 0 H ASN W 542 10.512 7.132 6.100 1.00 0.00 H new ATOM 0 HA ASN W 542 11.777 9.524 5.608 1.00 0.00 H new ATOM 0 HB2 ASN W 542 11.261 7.728 3.953 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.567 8.175 4.000 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.199 10.178 1.171 1.00 0.00 H new ATOM 0 HD22 ASN W 542 9.389 8.762 1.850 1.00 0.00 H new ATOM 321 N GLY W 543 8.597 9.900 6.255 1.00 0.00 N ATOM 322 CA GLY W 543 7.577 10.893 6.529 1.00 0.00 C ATOM 323 C GLY W 543 6.267 10.605 5.817 1.00 0.00 C ATOM 324 O GLY W 543 5.254 11.249 6.092 1.00 0.00 O ATOM 0 H GLY W 543 8.330 8.940 6.473 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.399 10.937 7.603 1.00 0.00 H new ATOM 0 HA3 GLY W 543 7.942 11.874 6.226 1.00 0.00 H new ATOM 328 N ARG W 544 6.279 9.641 4.898 1.00 0.00 N ATOM 329 CA ARG W 544 5.075 9.288 4.153 1.00 0.00 C ATOM 330 C ARG W 544 4.845 7.783 4.151 1.00 0.00 C ATOM 331 O ARG W 544 5.772 6.999 4.352 1.00 0.00 O ATOM 332 CB ARG W 544 5.168 9.803 2.717 1.00 0.00 C ATOM 333 CG ARG W 544 6.182 9.056 1.869 1.00 0.00 C ATOM 334 CD ARG W 544 7.124 10.010 1.157 1.00 0.00 C ATOM 335 NE ARG W 544 7.791 10.915 2.089 1.00 0.00 N ATOM 336 CZ ARG W 544 8.577 11.917 1.709 1.00 0.00 C ATOM 337 NH1 ARG W 544 8.799 12.138 0.421 1.00 0.00 N ATOM 338 NH2 ARG W 544 9.142 12.698 2.618 1.00 0.00 N ATOM 0 H ARG W 544 7.105 9.094 4.653 1.00 0.00 H new ATOM 0 HA ARG W 544 4.227 9.761 4.649 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.187 9.726 2.248 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.431 10.861 2.735 1.00 0.00 H new ATOM 0 HG2 ARG W 544 6.757 8.379 2.500 1.00 0.00 H new ATOM 0 HG3 ARG W 544 5.661 8.442 1.134 1.00 0.00 H new ATOM 0 HD2 ARG W 544 7.872 9.439 0.608 1.00 0.00 H new ATOM 0 HD3 ARG W 544 6.565 10.592 0.424 1.00 0.00 H new ATOM 0 HE ARG W 544 7.645 10.770 3.088 1.00 0.00 H new ATOM 0 HH11 ARG W 544 8.366 11.538 -0.281 1.00 0.00 H new ATOM 0 HH12 ARG W 544 9.403 12.908 0.132 1.00 0.00 H new ATOM 0 HH21 ARG W 544 8.974 12.530 3.610 1.00 0.00 H new ATOM 0 HH22 ARG W 544 9.745 13.467 2.326 1.00 0.00 H new ATOM 352 N THR W 545 3.599 7.389 3.912 1.00 0.00 N ATOM 353 CA THR W 545 3.235 5.980 3.871 1.00 0.00 C ATOM 354 C THR W 545 3.534 5.390 2.504 1.00 0.00 C ATOM 355 O THR W 545 3.427 6.072 1.485 1.00 0.00 O ATOM 356 CB THR W 545 1.747 5.760 4.191 1.00 0.00 C ATOM 357 OG1 THR W 545 1.001 6.951 3.914 1.00 0.00 O ATOM 358 CG2 THR W 545 1.559 5.365 5.648 1.00 0.00 C ATOM 0 H THR W 545 2.823 8.029 3.743 1.00 0.00 H new ATOM 0 HA THR W 545 3.833 5.479 4.633 1.00 0.00 H new ATOM 0 HB THR W 545 1.381 4.950 3.561 1.00 0.00 H new ATOM 0 HG1 THR W 545 0.055 6.800 4.119 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.499 5.215 5.850 1.00 0.00 H new ATOM 0 HG22 THR W 545 2.101 4.440 5.847 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.943 6.156 6.292 1.00 0.00 H new ATOM 366 N PHE W 546 3.912 4.122 2.487 1.00 0.00 N ATOM 367 CA PHE W 546 4.232 3.451 1.239 1.00 0.00 C ATOM 368 C PHE W 546 3.299 2.272 0.993 1.00 0.00 C ATOM 369 O PHE W 546 2.368 2.031 1.762 1.00 0.00 O ATOM 370 CB PHE W 546 5.683 2.979 1.257 1.00 0.00 C ATOM 371 CG PHE W 546 6.067 2.260 2.518 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.295 2.962 3.691 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.201 0.880 2.527 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.650 2.298 4.851 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.556 0.214 3.684 1.00 0.00 C ATOM 376 CZ PHE W 546 6.782 0.923 4.846 1.00 0.00 C ATOM 0 H PHE W 546 4.004 3.540 3.319 1.00 0.00 H new ATOM 0 HA PHE W 546 4.096 4.164 0.425 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.852 2.318 0.407 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.338 3.840 1.126 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.195 4.037 3.699 1.00 0.00 H new ATOM 0 HD2 PHE W 546 6.026 0.320 1.620 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.824 2.854 5.760 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.657 -0.861 3.679 1.00 0.00 H new ATOM 0 HZ PHE W 546 7.062 0.403 5.751 1.00 0.00 H new ATOM 386 N PHE W 547 3.557 1.537 -0.085 1.00 0.00 N ATOM 387 CA PHE W 547 2.744 0.378 -0.433 1.00 0.00 C ATOM 388 C PHE W 547 3.589 -0.878 -0.487 1.00 0.00 C ATOM 389 O PHE W 547 4.517 -0.990 -1.287 1.00 0.00 O ATOM 390 CB PHE W 547 2.035 0.594 -1.770 1.00 0.00 C ATOM 391 CG PHE W 547 0.560 0.843 -1.628 1.00 0.00 C ATOM 392 CD1 PHE W 547 0.092 2.073 -1.194 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.357 -0.153 -1.923 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.264 2.304 -1.058 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.713 0.072 -1.789 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.168 1.303 -1.357 1.00 0.00 C ATOM 0 H PHE W 547 4.323 1.724 -0.732 1.00 0.00 H new ATOM 0 HA PHE W 547 1.990 0.254 0.344 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.492 1.441 -2.283 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.189 -0.281 -2.401 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.794 2.859 -0.960 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.007 -1.117 -2.262 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.617 3.267 -0.718 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.417 -0.713 -2.022 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.228 1.482 -1.253 1.00 0.00 H new ATOM 406 N ILE W 548 3.255 -1.824 0.375 1.00 0.00 N ATOM 407 CA ILE W 548 3.970 -3.081 0.442 1.00 0.00 C ATOM 408 C ILE W 548 3.464 -4.044 -0.623 1.00 0.00 C ATOM 409 O ILE W 548 2.275 -4.078 -0.928 1.00 0.00 O ATOM 410 CB ILE W 548 3.825 -3.716 1.841 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.488 -2.824 2.889 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.425 -5.118 1.875 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.557 -2.419 4.010 1.00 0.00 C ATOM 0 H ILE W 548 2.487 -1.741 1.041 1.00 0.00 H new ATOM 0 HA ILE W 548 5.025 -2.879 0.258 1.00 0.00 H new ATOM 0 HB ILE W 548 2.763 -3.804 2.070 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.346 -3.348 3.311 1.00 0.00 H new ATOM 0 HG13 ILE W 548 4.870 -1.927 2.402 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.308 -5.540 2.873 1.00 0.00 H new ATOM 0 HG22 ILE W 548 3.912 -5.751 1.151 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.485 -5.066 1.625 1.00 0.00 H new ATOM 0 HD11 ILE W 548 4.093 -1.787 4.718 1.00 0.00 H new ATOM 0 HD12 ILE W 548 2.711 -1.867 3.599 1.00 0.00 H new ATOM 0 HD13 ILE W 548 3.195 -3.310 4.522 1.00 0.00 H new ATOM 425 N ASP W 549 4.380 -4.817 -1.185 1.00 0.00 N ATOM 426 CA ASP W 549 4.039 -5.787 -2.219 1.00 0.00 C ATOM 427 C ASP W 549 4.454 -7.192 -1.795 1.00 0.00 C ATOM 428 O ASP W 549 5.638 -7.467 -1.603 1.00 0.00 O ATOM 429 CB ASP W 549 4.715 -5.418 -3.539 1.00 0.00 C ATOM 430 CG ASP W 549 4.431 -6.425 -4.637 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.557 -7.294 -4.434 1.00 0.00 O ATOM 432 OD2 ASP W 549 5.082 -6.345 -5.699 1.00 0.00 O ATOM 0 H ASP W 549 5.370 -4.793 -0.942 1.00 0.00 H new ATOM 0 HA ASP W 549 2.958 -5.770 -2.360 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.373 -4.433 -3.856 1.00 0.00 H new ATOM 0 HB3 ASP W 549 5.792 -5.347 -3.385 1.00 0.00 H new ATOM 437 N HIS W 550 3.473 -8.075 -1.647 1.00 0.00 N ATOM 438 CA HIS W 550 3.740 -9.450 -1.240 1.00 0.00 C ATOM 439 C HIS W 550 4.172 -10.303 -2.429 1.00 0.00 C ATOM 440 O HIS W 550 4.885 -11.293 -2.267 1.00 0.00 O ATOM 441 CB HIS W 550 2.499 -10.058 -0.582 1.00 0.00 C ATOM 442 CG HIS W 550 2.085 -9.350 0.671 1.00 0.00 C ATOM 443 ND1 HIS W 550 1.833 -10.038 1.834 1.00 0.00 N ATOM 444 CD2 HIS W 550 1.896 -8.026 0.890 1.00 0.00 C ATOM 445 CE1 HIS W 550 1.500 -9.126 2.728 1.00 0.00 C ATOM 446 NE2 HIS W 550 1.524 -7.892 2.202 1.00 0.00 N ATOM 0 H HIS W 550 2.487 -7.864 -1.802 1.00 0.00 H new ATOM 0 HA HIS W 550 4.556 -9.434 -0.518 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.673 -10.037 -1.293 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.695 -11.105 -0.351 1.00 0.00 H new ATOM 0 HD2 HIS W 550 2.015 -7.230 0.170 1.00 0.00 H new ATOM 0 HE1 HIS W 550 1.241 -9.345 3.753 1.00 0.00 H new ATOM 0 HE2 HIS W 550 1.307 -7.021 2.686 1.00 0.00 H new ATOM 454 N ALA W 551 3.741 -9.912 -3.624 1.00 0.00 N ATOM 455 CA ALA W 551 4.089 -10.642 -4.836 1.00 0.00 C ATOM 456 C ALA W 551 5.603 -10.730 -5.002 1.00 0.00 C ATOM 457 O ALA W 551 6.132 -11.754 -5.435 1.00 0.00 O ATOM 458 CB ALA W 551 3.461 -9.980 -6.052 1.00 0.00 C ATOM 0 H ALA W 551 3.151 -9.094 -3.778 1.00 0.00 H new ATOM 0 HA ALA W 551 3.697 -11.655 -4.747 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.730 -10.537 -6.949 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.377 -9.971 -5.942 1.00 0.00 H new ATOM 0 HB3 ALA W 551 3.825 -8.956 -6.138 1.00 0.00 H new ATOM 464 N SER W 552 6.294 -9.650 -4.655 1.00 0.00 N ATOM 465 CA SER W 552 7.749 -9.600 -4.766 1.00 0.00 C ATOM 466 C SER W 552 8.408 -9.383 -3.405 1.00 0.00 C ATOM 467 O SER W 552 9.620 -9.549 -3.264 1.00 0.00 O ATOM 468 CB SER W 552 8.170 -8.487 -5.725 1.00 0.00 C ATOM 469 OG SER W 552 8.955 -8.998 -6.788 1.00 0.00 O ATOM 0 H SER W 552 5.870 -8.795 -4.294 1.00 0.00 H new ATOM 0 HA SER W 552 8.082 -10.562 -5.156 1.00 0.00 H new ATOM 0 HB2 SER W 552 7.284 -7.995 -6.127 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.736 -7.730 -5.182 1.00 0.00 H new ATOM 0 HG SER W 552 9.210 -8.266 -7.388 1.00 0.00 H new ATOM 475 N ARG W 553 7.614 -9.006 -2.403 1.00 0.00 N ATOM 476 CA ARG W 553 8.138 -8.765 -1.061 1.00 0.00 C ATOM 477 C ARG W 553 8.912 -7.452 -1.012 1.00 0.00 C ATOM 478 O ARG W 553 9.989 -7.376 -0.420 1.00 0.00 O ATOM 479 CB ARG W 553 9.042 -9.919 -0.621 1.00 0.00 C ATOM 480 CG ARG W 553 8.484 -11.292 -0.957 1.00 0.00 C ATOM 481 CD ARG W 553 8.040 -12.036 0.294 1.00 0.00 C ATOM 482 NE ARG W 553 6.589 -12.190 0.353 1.00 0.00 N ATOM 483 CZ ARG W 553 5.973 -13.110 1.090 1.00 0.00 C ATOM 484 NH1 ARG W 553 6.682 -13.953 1.830 1.00 0.00 N ATOM 485 NH2 ARG W 553 4.649 -13.188 1.089 1.00 0.00 N ATOM 0 H ARG W 553 6.609 -8.862 -2.496 1.00 0.00 H new ATOM 0 HA ARG W 553 7.293 -8.699 -0.376 1.00 0.00 H new ATOM 0 HB2 ARG W 553 10.017 -9.807 -1.095 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.201 -9.854 0.455 1.00 0.00 H new ATOM 0 HG2 ARG W 553 7.639 -11.186 -1.637 1.00 0.00 H new ATOM 0 HG3 ARG W 553 9.242 -11.876 -1.479 1.00 0.00 H new ATOM 0 HD2 ARG W 553 8.510 -13.019 0.317 1.00 0.00 H new ATOM 0 HD3 ARG W 553 8.384 -11.498 1.177 1.00 0.00 H new ATOM 0 HE ARG W 553 6.015 -11.556 -0.203 1.00 0.00 H new ATOM 0 HH11 ARG W 553 7.700 -13.896 1.834 1.00 0.00 H new ATOM 0 HH12 ARG W 553 6.209 -14.658 2.395 1.00 0.00 H new ATOM 0 HH21 ARG W 553 4.100 -12.541 0.522 1.00 0.00 H new ATOM 0 HH22 ARG W 553 4.179 -13.895 1.655 1.00 0.00 H new ATOM 499 N ARG W 554 8.359 -6.422 -1.641 1.00 0.00 N ATOM 500 CA ARG W 554 8.998 -5.112 -1.673 1.00 0.00 C ATOM 501 C ARG W 554 8.010 -4.010 -1.304 1.00 0.00 C ATOM 502 O ARG W 554 6.928 -4.281 -0.786 1.00 0.00 O ATOM 503 CB ARG W 554 9.579 -4.846 -3.061 1.00 0.00 C ATOM 504 CG ARG W 554 10.343 -6.028 -3.636 1.00 0.00 C ATOM 505 CD ARG W 554 10.741 -5.787 -5.082 1.00 0.00 C ATOM 506 NE ARG W 554 12.175 -5.545 -5.222 1.00 0.00 N ATOM 507 CZ ARG W 554 12.815 -5.550 -6.387 1.00 0.00 C ATOM 508 NH1 ARG W 554 12.149 -5.781 -7.511 1.00 0.00 N ATOM 509 NH2 ARG W 554 14.121 -5.325 -6.429 1.00 0.00 N ATOM 0 H ARG W 554 7.469 -6.469 -2.136 1.00 0.00 H new ATOM 0 HA ARG W 554 9.803 -5.110 -0.938 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.769 -4.582 -3.741 1.00 0.00 H new ATOM 0 HB3 ARG W 554 10.245 -3.984 -3.008 1.00 0.00 H new ATOM 0 HG2 ARG W 554 11.236 -6.210 -3.038 1.00 0.00 H new ATOM 0 HG3 ARG W 554 9.728 -6.925 -3.572 1.00 0.00 H new ATOM 0 HD2 ARG W 554 10.459 -6.650 -5.684 1.00 0.00 H new ATOM 0 HD3 ARG W 554 10.189 -4.932 -5.472 1.00 0.00 H new ATOM 0 HE ARG W 554 12.716 -5.362 -4.377 1.00 0.00 H new ATOM 0 HH11 ARG W 554 11.144 -5.955 -7.482 1.00 0.00 H new ATOM 0 HH12 ARG W 554 12.642 -5.784 -8.404 1.00 0.00 H new ATOM 0 HH21 ARG W 554 14.636 -5.148 -5.567 1.00 0.00 H new ATOM 0 HH22 ARG W 554 14.611 -5.329 -7.324 1.00 0.00 H new ATOM 523 N THR W 555 8.394 -2.766 -1.573 1.00 0.00 N ATOM 524 CA THR W 555 7.543 -1.622 -1.269 1.00 0.00 C ATOM 525 C THR W 555 7.642 -0.554 -2.355 1.00 0.00 C ATOM 526 O THR W 555 8.425 -0.685 -3.296 1.00 0.00 O ATOM 527 CB THR W 555 7.917 -0.996 0.086 1.00 0.00 C ATOM 528 OG1 THR W 555 9.317 -0.694 0.118 1.00 0.00 O ATOM 529 CG2 THR W 555 7.569 -1.936 1.230 1.00 0.00 C ATOM 0 H THR W 555 9.288 -2.525 -2.001 1.00 0.00 H new ATOM 0 HA THR W 555 6.519 -1.992 -1.224 1.00 0.00 H new ATOM 0 HB THR W 555 7.346 -0.076 0.206 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.693 -0.789 -0.782 1.00 0.00 H new ATOM 0 HG21 THR W 555 7.842 -1.472 2.178 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.498 -2.139 1.221 1.00 0.00 H new ATOM 0 HG23 THR W 555 8.117 -2.871 1.112 1.00 0.00 H new ATOM 537 N THR W 556 6.845 0.502 -2.217 1.00 0.00 N ATOM 538 CA THR W 556 6.844 1.592 -3.187 1.00 0.00 C ATOM 539 C THR W 556 6.091 2.808 -2.656 1.00 0.00 C ATOM 540 O THR W 556 5.388 2.726 -1.651 1.00 0.00 O ATOM 541 CB THR W 556 6.209 1.156 -4.520 1.00 0.00 C ATOM 542 OG1 THR W 556 6.245 2.237 -5.459 1.00 0.00 O ATOM 543 CG2 THR W 556 4.770 0.709 -4.311 1.00 0.00 C ATOM 0 H THR W 556 6.192 0.626 -1.443 1.00 0.00 H new ATOM 0 HA THR W 556 7.887 1.861 -3.356 1.00 0.00 H new ATOM 0 HB THR W 556 6.783 0.316 -4.912 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.841 1.950 -6.304 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.341 0.405 -5.266 1.00 0.00 H new ATOM 0 HG22 THR W 556 4.747 -0.133 -3.619 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.189 1.534 -3.898 1.00 0.00 H new ATOM 551 N TRP W 557 6.249 3.939 -3.338 1.00 0.00 N ATOM 552 CA TRP W 557 5.591 5.179 -2.933 1.00 0.00 C ATOM 553 C TRP W 557 4.291 5.414 -3.699 1.00 0.00 C ATOM 554 O TRP W 557 3.730 6.508 -3.652 1.00 0.00 O ATOM 555 CB TRP W 557 6.523 6.364 -3.169 1.00 0.00 C ATOM 556 CG TRP W 557 7.639 6.453 -2.182 1.00 0.00 C ATOM 557 CD1 TRP W 557 8.963 6.613 -2.460 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.529 6.387 -0.759 1.00 0.00 C ATOM 559 NE1 TRP W 557 9.688 6.652 -1.294 1.00 0.00 N ATOM 560 CE2 TRP W 557 8.829 6.515 -0.235 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.457 6.232 0.122 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.083 6.493 1.134 1.00 0.00 C ATOM 563 CZ3 TRP W 557 6.712 6.211 1.480 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.016 6.340 1.975 1.00 0.00 C ATOM 0 H TRP W 557 6.827 4.023 -4.174 1.00 0.00 H new ATOM 0 HA TRP W 557 5.353 5.086 -1.873 1.00 0.00 H new ATOM 0 HB2 TRP W 557 6.942 6.292 -4.173 1.00 0.00 H new ATOM 0 HB3 TRP W 557 5.942 7.285 -3.132 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.381 6.697 -3.452 1.00 0.00 H new ATOM 0 HE1 TRP W 557 10.700 6.764 -1.227 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.448 6.131 -0.251 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.087 6.593 1.518 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 5.891 6.093 2.172 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.182 6.318 3.042 1.00 0.00 H new ATOM 575 N ILE W 558 3.819 4.399 -4.412 1.00 0.00 N ATOM 576 CA ILE W 558 2.594 4.534 -5.188 1.00 0.00 C ATOM 577 C ILE W 558 1.608 3.411 -4.888 1.00 0.00 C ATOM 578 O ILE W 558 1.999 2.320 -4.472 1.00 0.00 O ATOM 579 CB ILE W 558 2.900 4.558 -6.694 1.00 0.00 C ATOM 580 CG1 ILE W 558 4.024 5.561 -6.980 1.00 0.00 C ATOM 581 CG2 ILE W 558 1.646 4.895 -7.491 1.00 0.00 C ATOM 582 CD1 ILE W 558 3.571 7.007 -6.991 1.00 0.00 C ATOM 0 H ILE W 558 4.261 3.482 -4.469 1.00 0.00 H new ATOM 0 HA ILE W 558 2.137 5.480 -4.897 1.00 0.00 H new ATOM 0 HB ILE W 558 3.233 3.568 -7.005 1.00 0.00 H new ATOM 0 HG12 ILE W 558 4.804 5.441 -6.228 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.472 5.324 -7.945 1.00 0.00 H new ATOM 0 HG21 ILE W 558 1.883 4.907 -8.555 1.00 0.00 H new ATOM 0 HG22 ILE W 558 0.880 4.144 -7.299 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.276 5.875 -7.191 1.00 0.00 H new ATOM 0 HD11 ILE W 558 4.423 7.654 -7.200 1.00 0.00 H new ATOM 0 HD12 ILE W 558 2.813 7.145 -7.762 1.00 0.00 H new ATOM 0 HD13 ILE W 558 3.150 7.264 -6.019 1.00 0.00 H new ATOM 594 N ASP W 559 0.326 3.692 -5.100 1.00 0.00 N ATOM 595 CA ASP W 559 -0.726 2.714 -4.853 1.00 0.00 C ATOM 596 C ASP W 559 -1.170 2.047 -6.157 1.00 0.00 C ATOM 597 O ASP W 559 -1.729 2.705 -7.035 1.00 0.00 O ATOM 598 CB ASP W 559 -1.924 3.394 -4.185 1.00 0.00 C ATOM 599 CG ASP W 559 -2.319 4.683 -4.877 1.00 0.00 C ATOM 600 OD1 ASP W 559 -2.850 4.612 -6.006 1.00 0.00 O ATOM 601 OD2 ASP W 559 -2.096 5.764 -4.292 1.00 0.00 O ATOM 0 H ASP W 559 -0.009 4.592 -5.443 1.00 0.00 H new ATOM 0 HA ASP W 559 -0.329 1.945 -4.191 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.773 2.710 -4.186 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -1.684 3.604 -3.143 1.00 0.00 H new ATOM 606 N PRO W 560 -0.926 0.731 -6.309 1.00 0.00 N ATOM 607 CA PRO W 560 -1.307 -0.003 -7.519 1.00 0.00 C ATOM 608 C PRO W 560 -2.794 0.121 -7.833 1.00 0.00 C ATOM 609 O PRO W 560 -3.219 -0.117 -8.964 1.00 0.00 O ATOM 610 CB PRO W 560 -0.948 -1.462 -7.209 1.00 0.00 C ATOM 611 CG PRO W 560 -0.671 -1.519 -5.743 1.00 0.00 C ATOM 612 CD PRO W 560 -0.265 -0.136 -5.325 1.00 0.00 C ATOM 0 HA PRO W 560 -0.793 0.391 -8.396 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -1.767 -2.130 -7.477 1.00 0.00 H new ATOM 0 HB3 PRO W 560 -0.077 -1.779 -7.783 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.555 -1.845 -5.195 1.00 0.00 H new ATOM 0 HG3 PRO W 560 0.121 -2.236 -5.527 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -0.592 0.088 -4.310 1.00 0.00 H new ATOM 0 HD3 PRO W 560 0.818 -0.013 -5.346 1.00 0.00 H new ATOM 620 N ARG W 561 -3.580 0.497 -6.832 1.00 0.00 N ATOM 621 CA ARG W 561 -5.020 0.654 -7.019 1.00 0.00 C ATOM 622 C ARG W 561 -5.302 1.651 -8.134 1.00 0.00 C ATOM 623 O ARG W 561 -5.943 1.321 -9.133 1.00 0.00 O ATOM 624 CB ARG W 561 -5.707 1.125 -5.734 1.00 0.00 C ATOM 625 CG ARG W 561 -5.026 0.664 -4.459 1.00 0.00 C ATOM 626 CD ARG W 561 -5.992 0.647 -3.290 1.00 0.00 C ATOM 627 NE ARG W 561 -5.767 1.761 -2.378 1.00 0.00 N ATOM 628 CZ ARG W 561 -6.222 2.992 -2.588 1.00 0.00 C ATOM 629 NH1 ARG W 561 -6.921 3.268 -3.681 1.00 0.00 N ATOM 630 NH2 ARG W 561 -5.981 3.947 -1.703 1.00 0.00 N ATOM 0 H ARG W 561 -3.250 0.698 -5.888 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.422 -0.323 -7.287 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -5.749 2.214 -5.736 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -6.736 0.766 -5.733 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -4.613 -0.334 -4.606 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -4.190 1.325 -4.232 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -7.015 0.686 -3.665 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -5.887 -0.292 -2.747 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.229 1.586 -1.529 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -7.111 2.534 -4.364 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -7.269 4.214 -3.839 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -5.446 3.738 -0.860 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -6.330 4.892 -1.864 1.00 0.00 H new ATOM 644 N ASN W 562 -4.817 2.876 -7.955 1.00 0.00 N ATOM 645 CA ASN W 562 -5.015 3.925 -8.948 1.00 0.00 C ATOM 646 C ASN W 562 -3.690 4.314 -9.592 1.00 0.00 C ATOM 647 O ASN W 562 -3.615 4.534 -10.801 1.00 0.00 O ATOM 648 CB ASN W 562 -5.672 5.175 -8.331 1.00 0.00 C ATOM 649 CG ASN W 562 -6.245 4.942 -6.942 1.00 0.00 C ATOM 650 OD1 ASN W 562 -7.421 4.612 -6.790 1.00 0.00 O ATOM 651 ND2 ASN W 562 -5.412 5.118 -5.922 1.00 0.00 N ATOM 0 H ASN W 562 -4.286 3.166 -7.134 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.684 3.524 -9.709 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -4.933 5.975 -8.280 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -6.469 5.518 -8.990 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -5.740 4.979 -4.966 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -4.445 5.392 -6.095 1.00 0.00 H new ATOM 658 N GLY W 563 -2.647 4.399 -8.774 1.00 0.00 N ATOM 659 CA GLY W 563 -1.335 4.764 -9.276 1.00 0.00 C ATOM 660 C GLY W 563 -0.919 6.156 -8.847 1.00 0.00 C ATOM 661 O GLY W 563 -0.322 6.900 -9.624 1.00 0.00 O ATOM 0 H GLY W 563 -2.687 4.221 -7.770 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.599 4.042 -8.921 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.337 4.708 -10.365 1.00 0.00 H new ATOM 727 N GLY P 228 14.147 6.842 1.506 1.00 0.00 N ATOM 728 CA GLY P 228 13.442 6.587 2.749 1.00 0.00 C ATOM 729 C GLY P 228 12.338 5.558 2.598 1.00 0.00 C ATOM 730 O GLY P 228 11.451 5.463 3.446 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.153 6.243 3.501 1.00 0.00 H new ATOM 0 HA3 GLY P 228 13.015 7.520 3.117 1.00 0.00 H new ATOM 734 N LEU P 229 12.389 4.784 1.519 1.00 0.00 N ATOM 735 CA LEU P 229 11.384 3.759 1.268 1.00 0.00 C ATOM 736 C LEU P 229 11.918 2.375 1.632 1.00 0.00 C ATOM 737 O LEU P 229 12.802 1.849 0.954 1.00 0.00 O ATOM 738 CB LEU P 229 10.956 3.777 -0.201 1.00 0.00 C ATOM 739 CG LEU P 229 10.037 2.631 -0.627 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.586 2.967 -0.318 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.211 2.332 -2.107 1.00 0.00 C ATOM 0 H LEU P 229 13.115 4.847 0.805 1.00 0.00 H new ATOM 0 HA LEU P 229 10.519 3.977 1.894 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.450 4.721 -0.404 1.00 0.00 H new ATOM 0 HB3 LEU P 229 11.850 3.754 -0.823 1.00 0.00 H new ATOM 0 HG LEU P 229 10.312 1.741 -0.061 1.00 0.00 H new ATOM 0 HD11 LEU P 229 7.947 2.140 -0.628 1.00 0.00 H new ATOM 0 HD12 LEU P 229 8.471 3.133 0.753 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.299 3.869 -0.857 1.00 0.00 H new ATOM 0 HD21 LEU P 229 9.550 1.514 -2.393 1.00 0.00 H new ATOM 0 HD22 LEU P 229 9.963 3.220 -2.689 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.245 2.048 -2.302 1.00 0.00 H new ATOM 753 N PRO P 230 11.390 1.761 2.707 1.00 0.00 N ATOM 754 CA PRO P 230 11.825 0.429 3.144 1.00 0.00 C ATOM 755 C PRO P 230 11.667 -0.613 2.042 1.00 0.00 C ATOM 756 O PRO P 230 11.671 -0.280 0.857 1.00 0.00 O ATOM 757 CB PRO P 230 10.894 0.112 4.320 1.00 0.00 C ATOM 758 CG PRO P 230 10.419 1.439 4.800 1.00 0.00 C ATOM 759 CD PRO P 230 10.337 2.308 3.578 1.00 0.00 C ATOM 0 HA PRO P 230 12.882 0.411 3.410 1.00 0.00 H new ATOM 0 HB2 PRO P 230 10.060 -0.516 4.006 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.421 -0.428 5.107 1.00 0.00 H new ATOM 0 HG2 PRO P 230 9.447 1.354 5.286 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.107 1.859 5.534 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.355 2.251 3.108 1.00 0.00 H new ATOM 0 HD3 PRO P 230 10.516 3.357 3.816 1.00 0.00 H new ATOM 767 N SER P 231 11.529 -1.874 2.433 1.00 0.00 N ATOM 768 CA SER P 231 11.372 -2.951 1.464 1.00 0.00 C ATOM 769 C SER P 231 10.739 -4.181 2.105 1.00 0.00 C ATOM 770 O SER P 231 11.302 -5.276 2.056 1.00 0.00 O ATOM 771 CB SER P 231 12.727 -3.321 0.859 1.00 0.00 C ATOM 772 OG SER P 231 12.988 -2.564 -0.311 1.00 0.00 O ATOM 0 H SER P 231 11.523 -2.175 3.408 1.00 0.00 H new ATOM 0 HA SER P 231 10.710 -2.597 0.674 1.00 0.00 H new ATOM 0 HB2 SER P 231 13.515 -3.147 1.591 1.00 0.00 H new ATOM 0 HB3 SER P 231 12.743 -4.384 0.619 1.00 0.00 H new ATOM 0 HG SER P 231 12.638 -1.656 -0.198 1.00 0.00 H new