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 Set 1.1: W 536 SER OG : rot 117:sc= 0.667 USER MOD Set 1.2: W 550 HIS : no HE2:sc= 0.215 K(o=0.88,f=-1.5) 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=-0.019) USER MOD Single : W 542 ASN : amide:sc= -1.08 X(o=-1.1,f=-0.86) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0523 USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot -160:sc= 0.602 USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.288 USER MOD Single : W 562 ASN : amide:sc= -1.08 X(o=-1.1,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.265 -2.858 -0.394 1.00 0.00 N ATOM 128 CA LEU W 531 -5.088 -3.110 -1.219 1.00 0.00 C ATOM 129 C LEU W 531 -5.291 -4.353 -2.081 1.00 0.00 C ATOM 130 O LEU W 531 -5.874 -5.339 -1.632 1.00 0.00 O ATOM 131 CB LEU W 531 -3.854 -3.279 -0.334 1.00 0.00 C ATOM 132 CG LEU W 531 -3.833 -2.393 0.913 1.00 0.00 C ATOM 133 CD1 LEU W 531 -3.870 -3.243 2.174 1.00 0.00 C ATOM 134 CD2 LEU W 531 -2.609 -1.492 0.907 1.00 0.00 C ATOM 0 HA LEU W 531 -4.938 -2.255 -1.878 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -3.787 -4.322 -0.023 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -2.966 -3.066 -0.929 1.00 0.00 H new ATOM 0 HG LEU W 531 -4.722 -1.762 0.902 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -3.854 -2.595 3.050 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -4.780 -3.842 2.182 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -3.002 -3.902 2.194 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -2.611 -0.869 1.802 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -1.707 -2.104 0.893 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -2.630 -0.856 0.022 1.00 0.00 H new ATOM 146 N PRO W 532 -4.820 -4.315 -3.339 1.00 0.00 N ATOM 147 CA PRO W 532 -4.955 -5.438 -4.277 1.00 0.00 C ATOM 148 C PRO W 532 -4.536 -6.780 -3.664 1.00 0.00 C ATOM 149 O PRO W 532 -4.200 -6.855 -2.483 1.00 0.00 O ATOM 150 CB PRO W 532 -4.035 -5.023 -5.428 1.00 0.00 C ATOM 151 CG PRO W 532 -4.096 -3.541 -5.411 1.00 0.00 C ATOM 152 CD PRO W 532 -4.124 -3.167 -3.959 1.00 0.00 C ATOM 0 HA PRO W 532 -5.987 -5.609 -4.583 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -3.017 -5.384 -5.277 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -4.378 -5.427 -6.380 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -3.232 -3.105 -5.914 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.983 -3.177 -5.929 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -3.120 -3.037 -3.555 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.658 -2.232 -3.792 1.00 0.00 H new ATOM 160 N PRO W 533 -4.577 -7.866 -4.459 1.00 0.00 N ATOM 161 CA PRO W 533 -4.232 -9.216 -4.002 1.00 0.00 C ATOM 162 C PRO W 533 -3.035 -9.291 -3.078 1.00 0.00 C ATOM 163 O PRO W 533 -3.121 -9.816 -1.968 1.00 0.00 O ATOM 164 CB PRO W 533 -3.931 -9.940 -5.304 1.00 0.00 C ATOM 165 CG PRO W 533 -4.858 -9.317 -6.288 1.00 0.00 C ATOM 166 CD PRO W 533 -4.984 -7.870 -5.881 1.00 0.00 C ATOM 0 HA PRO W 533 -5.039 -9.639 -3.404 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -2.890 -9.811 -5.600 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -4.107 -11.012 -5.214 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -4.467 -9.405 -7.302 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -5.829 -9.812 -6.277 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -4.341 -7.228 -6.483 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -6.004 -7.507 -6.006 1.00 0.00 H new ATOM 174 N ARG W 534 -1.919 -8.799 -3.556 1.00 0.00 N ATOM 175 CA ARG W 534 -0.683 -8.837 -2.791 1.00 0.00 C ATOM 176 C ARG W 534 -0.137 -7.442 -2.571 1.00 0.00 C ATOM 177 O ARG W 534 0.872 -7.056 -3.162 1.00 0.00 O ATOM 178 CB ARG W 534 0.344 -9.707 -3.514 1.00 0.00 C ATOM 179 CG ARG W 534 -0.012 -11.185 -3.507 1.00 0.00 C ATOM 180 CD ARG W 534 0.214 -11.809 -2.139 1.00 0.00 C ATOM 181 NE ARG W 534 1.459 -12.570 -2.081 1.00 0.00 N ATOM 182 CZ ARG W 534 1.829 -13.294 -1.030 1.00 0.00 C ATOM 183 NH1 ARG W 534 1.052 -13.355 0.043 1.00 0.00 N ATOM 184 NH2 ARG W 534 2.976 -13.960 -1.051 1.00 0.00 N ATOM 0 H ARG W 534 -1.834 -8.364 -4.475 1.00 0.00 H new ATOM 0 HA ARG W 534 -0.892 -9.270 -1.813 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.437 -9.367 -4.546 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.319 -9.572 -3.045 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.055 -11.310 -3.797 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.590 -11.708 -4.250 1.00 0.00 H new ATOM 0 HD2 ARG W 534 0.233 -11.025 -1.382 1.00 0.00 H new ATOM 0 HD3 ARG W 534 -0.623 -12.465 -1.897 1.00 0.00 H new ATOM 0 HE ARG W 534 2.078 -12.544 -2.891 1.00 0.00 H new ATOM 0 HH11 ARG W 534 0.169 -12.846 0.063 1.00 0.00 H new ATOM 0 HH12 ARG W 534 1.338 -13.911 0.849 1.00 0.00 H new ATOM 0 HH21 ARG W 534 3.576 -13.917 -1.875 1.00 0.00 H new ATOM 0 HH22 ARG W 534 3.258 -14.515 -0.243 1.00 0.00 H new ATOM 198 N TRP W 535 -0.811 -6.684 -1.720 1.00 0.00 N ATOM 199 CA TRP W 535 -0.390 -5.326 -1.432 1.00 0.00 C ATOM 200 C TRP W 535 -0.836 -4.870 -0.049 1.00 0.00 C ATOM 201 O TRP W 535 -1.835 -5.347 0.488 1.00 0.00 O ATOM 202 CB TRP W 535 -0.927 -4.384 -2.500 1.00 0.00 C ATOM 203 CG TRP W 535 -0.158 -4.472 -3.776 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.426 -5.276 -4.843 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.021 -3.739 -4.110 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.508 -5.076 -5.830 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.408 -4.134 -5.402 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.779 -2.780 -3.442 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.526 -3.600 -6.037 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.889 -2.250 -4.070 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.253 -2.660 -5.358 1.00 0.00 C ATOM 0 H TRP W 535 -1.647 -6.986 -1.220 1.00 0.00 H new ATOM 0 HA TRP W 535 0.700 -5.305 -1.441 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.974 -4.618 -2.693 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.892 -3.360 -2.128 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.252 -5.969 -4.904 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.529 -5.550 -6.733 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.503 -2.456 -2.449 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.809 -3.916 -7.030 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.485 -1.508 -3.560 1.00 0.00 H new ATOM 0 HH2 TRP W 535 4.125 -2.226 -5.825 1.00 0.00 H new ATOM 222 N SER W 536 -0.081 -3.935 0.517 1.00 0.00 N ATOM 223 CA SER W 536 -0.379 -3.392 1.835 1.00 0.00 C ATOM 224 C SER W 536 0.092 -1.946 1.930 1.00 0.00 C ATOM 225 O SER W 536 0.531 -1.362 0.940 1.00 0.00 O ATOM 226 CB SER W 536 0.289 -4.238 2.921 1.00 0.00 C ATOM 227 OG SER W 536 -0.527 -5.338 3.285 1.00 0.00 O ATOM 0 H SER W 536 0.749 -3.535 0.078 1.00 0.00 H new ATOM 0 HA SER W 536 -1.458 -3.418 1.986 1.00 0.00 H new ATOM 0 HB2 SER W 536 1.253 -4.599 2.563 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.485 -3.621 3.798 1.00 0.00 H new ATOM 0 HG SER W 536 -0.064 -6.174 3.069 1.00 0.00 H new ATOM 233 N MET W 537 -0.002 -1.369 3.122 1.00 0.00 N ATOM 234 CA MET W 537 0.417 0.011 3.331 1.00 0.00 C ATOM 235 C MET W 537 1.026 0.195 4.716 1.00 0.00 C ATOM 236 O MET W 537 0.527 -0.346 5.703 1.00 0.00 O ATOM 237 CB MET W 537 -0.770 0.957 3.154 1.00 0.00 C ATOM 238 CG MET W 537 -0.925 1.485 1.737 1.00 0.00 C ATOM 239 SD MET W 537 -0.772 3.280 1.644 1.00 0.00 S ATOM 240 CE MET W 537 -2.401 3.790 2.188 1.00 0.00 C ATOM 0 H MET W 537 -0.363 -1.833 3.955 1.00 0.00 H new ATOM 0 HA MET W 537 1.178 0.248 2.587 1.00 0.00 H new ATOM 0 HB2 MET W 537 -1.684 0.436 3.440 1.00 0.00 H new ATOM 0 HB3 MET W 537 -0.656 1.800 3.836 1.00 0.00 H new ATOM 0 HG2 MET W 537 -0.171 1.026 1.098 1.00 0.00 H new ATOM 0 HG3 MET W 537 -1.898 1.186 1.346 1.00 0.00 H new ATOM 0 HE1 MET W 537 -2.462 4.878 2.184 1.00 0.00 H new ATOM 0 HE2 MET W 537 -3.154 3.382 1.514 1.00 0.00 H new ATOM 0 HE3 MET W 537 -2.580 3.420 3.198 1.00 0.00 H new ATOM 250 N GLN W 538 2.105 0.967 4.781 1.00 0.00 N ATOM 251 CA GLN W 538 2.784 1.228 6.044 1.00 0.00 C ATOM 252 C GLN W 538 3.423 2.613 6.037 1.00 0.00 C ATOM 253 O GLN W 538 3.749 3.151 4.979 1.00 0.00 O ATOM 254 CB GLN W 538 3.848 0.161 6.306 1.00 0.00 C ATOM 255 CG GLN W 538 3.430 -0.875 7.336 1.00 0.00 C ATOM 256 CD GLN W 538 4.071 -0.644 8.692 1.00 0.00 C ATOM 257 OE1 GLN W 538 3.797 0.354 9.358 1.00 0.00 O ATOM 258 NE2 GLN W 538 4.929 -1.568 9.106 1.00 0.00 N ATOM 0 H GLN W 538 2.528 1.423 3.973 1.00 0.00 H new ATOM 0 HA GLN W 538 2.043 1.192 6.843 1.00 0.00 H new ATOM 0 HB2 GLN W 538 4.082 -0.344 5.369 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.763 0.648 6.643 1.00 0.00 H new ATOM 0 HG2 GLN W 538 2.345 -0.857 7.444 1.00 0.00 H new ATOM 0 HG3 GLN W 538 3.699 -1.868 6.976 1.00 0.00 H new ATOM 0 HE21 GLN W 538 5.126 -2.380 8.521 1.00 0.00 H new ATOM 0 HE22 GLN W 538 5.391 -1.466 10.010 1.00 0.00 H new ATOM 267 N VAL W 539 3.596 3.187 7.223 1.00 0.00 N ATOM 268 CA VAL W 539 4.192 4.511 7.349 1.00 0.00 C ATOM 269 C VAL W 539 5.682 4.421 7.664 1.00 0.00 C ATOM 270 O VAL W 539 6.099 3.661 8.538 1.00 0.00 O ATOM 271 CB VAL W 539 3.498 5.337 8.448 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.596 4.629 9.791 1.00 0.00 C ATOM 273 CG2 VAL W 539 4.094 6.734 8.527 1.00 0.00 C ATOM 0 H VAL W 539 3.332 2.756 8.109 1.00 0.00 H new ATOM 0 HA VAL W 539 4.057 5.008 6.388 1.00 0.00 H new ATOM 0 HB VAL W 539 2.443 5.434 8.191 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.100 5.228 10.555 1.00 0.00 H new ATOM 0 HG12 VAL W 539 3.114 3.654 9.724 1.00 0.00 H new ATOM 0 HG13 VAL W 539 4.645 4.497 10.057 1.00 0.00 H new ATOM 0 HG21 VAL W 539 3.590 7.301 9.309 1.00 0.00 H new ATOM 0 HG22 VAL W 539 5.157 6.664 8.758 1.00 0.00 H new ATOM 0 HG23 VAL W 539 3.963 7.240 7.571 1.00 0.00 H new ATOM 283 N ALA W 540 6.479 5.204 6.945 1.00 0.00 N ATOM 284 CA ALA W 540 7.922 5.219 7.143 1.00 0.00 C ATOM 285 C ALA W 540 8.366 6.508 7.832 1.00 0.00 C ATOM 286 O ALA W 540 7.555 7.404 8.066 1.00 0.00 O ATOM 287 CB ALA W 540 8.636 5.058 5.809 1.00 0.00 C ATOM 0 H ALA W 540 6.148 5.838 6.218 1.00 0.00 H new ATOM 0 HA ALA W 540 8.187 4.382 7.789 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.714 5.071 5.969 1.00 0.00 H new ATOM 0 HB2 ALA W 540 8.348 4.110 5.354 1.00 0.00 H new ATOM 0 HB3 ALA W 540 8.358 5.878 5.146 1.00 0.00 H new ATOM 293 N PRO W 541 9.663 6.622 8.162 1.00 0.00 N ATOM 294 CA PRO W 541 10.204 7.811 8.821 1.00 0.00 C ATOM 295 C PRO W 541 10.393 8.968 7.847 1.00 0.00 C ATOM 296 O PRO W 541 10.470 10.128 8.253 1.00 0.00 O ATOM 297 CB PRO W 541 11.553 7.330 9.354 1.00 0.00 C ATOM 298 CG PRO W 541 11.971 6.255 8.410 1.00 0.00 C ATOM 299 CD PRO W 541 10.704 5.605 7.914 1.00 0.00 C ATOM 0 HA PRO W 541 9.539 8.196 9.594 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.281 8.141 9.378 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.464 6.951 10.372 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.545 6.668 7.581 1.00 0.00 H new ATOM 0 HG3 PRO W 541 12.611 5.527 8.909 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.772 5.353 6.856 1.00 0.00 H new ATOM 0 HD3 PRO W 541 10.494 4.679 8.449 1.00 0.00 H new ATOM 307 N ASN W 542 10.459 8.646 6.558 1.00 0.00 N ATOM 308 CA ASN W 542 10.632 9.658 5.523 1.00 0.00 C ATOM 309 C ASN W 542 9.605 10.773 5.687 1.00 0.00 C ATOM 310 O ASN W 542 9.901 11.944 5.446 1.00 0.00 O ATOM 311 CB ASN W 542 10.498 9.026 4.135 1.00 0.00 C ATOM 312 CG ASN W 542 10.778 10.014 3.022 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.564 10.948 3.186 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.134 9.814 1.877 1.00 0.00 N ATOM 0 H ASN W 542 10.395 7.691 6.206 1.00 0.00 H new ATOM 0 HA ASN W 542 11.630 10.084 5.624 1.00 0.00 H new ATOM 0 HB2 ASN W 542 11.187 8.186 4.053 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.491 8.625 4.017 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.282 10.447 1.091 1.00 0.00 H new ATOM 0 HD22 ASN W 542 9.491 9.027 1.784 1.00 0.00 H new ATOM 321 N GLY W 543 8.399 10.401 6.102 1.00 0.00 N ATOM 322 CA GLY W 543 7.347 11.380 6.295 1.00 0.00 C ATOM 323 C GLY W 543 6.055 11.005 5.593 1.00 0.00 C ATOM 324 O GLY W 543 5.012 11.609 5.845 1.00 0.00 O ATOM 0 H GLY W 543 8.132 9.438 6.308 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.155 11.494 7.362 1.00 0.00 H new ATOM 0 HA3 GLY W 543 7.687 12.348 5.927 1.00 0.00 H new ATOM 328 N ARG W 544 6.116 10.012 4.708 1.00 0.00 N ATOM 329 CA ARG W 544 4.930 9.578 3.976 1.00 0.00 C ATOM 330 C ARG W 544 4.770 8.064 4.022 1.00 0.00 C ATOM 331 O ARG W 544 5.739 7.330 4.218 1.00 0.00 O ATOM 332 CB ARG W 544 4.997 10.049 2.521 1.00 0.00 C ATOM 333 CG ARG W 544 6.208 9.530 1.765 1.00 0.00 C ATOM 334 CD ARG W 544 7.153 10.661 1.390 1.00 0.00 C ATOM 335 NE ARG W 544 7.913 10.361 0.179 1.00 0.00 N ATOM 336 CZ ARG W 544 8.559 11.279 -0.530 1.00 0.00 C ATOM 337 NH1 ARG W 544 8.537 12.550 -0.153 1.00 0.00 N ATOM 338 NH2 ARG W 544 9.229 10.926 -1.619 1.00 0.00 N ATOM 0 H ARG W 544 6.967 9.497 4.482 1.00 0.00 H new ATOM 0 HA ARG W 544 4.063 10.027 4.460 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.093 9.730 2.003 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.007 11.139 2.502 1.00 0.00 H new ATOM 0 HG2 ARG W 544 6.737 8.800 2.378 1.00 0.00 H new ATOM 0 HG3 ARG W 544 5.882 9.012 0.863 1.00 0.00 H new ATOM 0 HD2 ARG W 544 6.581 11.577 1.241 1.00 0.00 H new ATOM 0 HD3 ARG W 544 7.842 10.846 2.214 1.00 0.00 H new ATOM 0 HE ARG W 544 7.949 9.393 -0.139 1.00 0.00 H new ATOM 0 HH11 ARG W 544 8.023 12.825 0.684 1.00 0.00 H new ATOM 0 HH12 ARG W 544 9.034 13.253 -0.700 1.00 0.00 H new ATOM 0 HH21 ARG W 544 9.248 9.949 -1.912 1.00 0.00 H new ATOM 0 HH22 ARG W 544 9.725 11.631 -2.164 1.00 0.00 H new ATOM 352 N THR W 545 3.538 7.607 3.834 1.00 0.00 N ATOM 353 CA THR W 545 3.240 6.183 3.846 1.00 0.00 C ATOM 354 C THR W 545 3.524 5.559 2.488 1.00 0.00 C ATOM 355 O THR W 545 3.362 6.201 1.451 1.00 0.00 O ATOM 356 CB THR W 545 1.774 5.906 4.219 1.00 0.00 C ATOM 357 OG1 THR W 545 0.927 6.920 3.666 1.00 0.00 O ATOM 358 CG2 THR W 545 1.600 5.858 5.730 1.00 0.00 C ATOM 0 H THR W 545 2.728 8.205 3.671 1.00 0.00 H new ATOM 0 HA THR W 545 3.885 5.737 4.602 1.00 0.00 H new ATOM 0 HB THR W 545 1.494 4.937 3.807 1.00 0.00 H new ATOM 0 HG1 THR W 545 -0.005 6.735 3.907 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.555 5.661 5.970 1.00 0.00 H new ATOM 0 HG22 THR W 545 2.223 5.065 6.143 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.897 6.814 6.161 1.00 0.00 H new ATOM 366 N PHE W 546 3.954 4.307 2.503 1.00 0.00 N ATOM 367 CA PHE W 546 4.268 3.596 1.276 1.00 0.00 C ATOM 368 C PHE W 546 3.408 2.345 1.136 1.00 0.00 C ATOM 369 O PHE W 546 2.526 2.091 1.957 1.00 0.00 O ATOM 370 CB PHE W 546 5.746 3.216 1.263 1.00 0.00 C ATOM 371 CG PHE W 546 6.201 2.560 2.535 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.406 3.308 3.685 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.418 1.193 2.582 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.819 2.702 4.856 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.833 0.582 3.749 1.00 0.00 C ATOM 376 CZ PHE W 546 7.033 1.338 4.889 1.00 0.00 C ATOM 0 H PHE W 546 4.093 3.762 3.354 1.00 0.00 H new ATOM 0 HA PHE W 546 4.055 4.253 0.433 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.934 2.542 0.427 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.343 4.112 1.090 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.241 4.375 3.665 1.00 0.00 H new ATOM 0 HD2 PHE W 546 6.261 0.597 1.695 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.974 3.295 5.745 1.00 0.00 H new ATOM 0 HE2 PHE W 546 7.001 -0.485 3.771 1.00 0.00 H new ATOM 0 HZ PHE W 546 7.356 0.863 5.804 1.00 0.00 H new ATOM 386 N PHE W 547 3.679 1.561 0.099 1.00 0.00 N ATOM 387 CA PHE W 547 2.942 0.331 -0.143 1.00 0.00 C ATOM 388 C PHE W 547 3.865 -0.868 0.004 1.00 0.00 C ATOM 389 O PHE W 547 5.088 -0.723 0.020 1.00 0.00 O ATOM 390 CB PHE W 547 2.310 0.345 -1.536 1.00 0.00 C ATOM 391 CG PHE W 547 0.861 0.742 -1.528 1.00 0.00 C ATOM 392 CD1 PHE W 547 0.494 2.066 -1.350 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.135 -0.208 -1.692 1.00 0.00 C ATOM 394 CE1 PHE W 547 -0.838 2.434 -1.338 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.468 0.154 -1.682 1.00 0.00 C ATOM 396 CZ PHE W 547 -1.820 1.478 -1.505 1.00 0.00 C ATOM 0 H PHE W 547 4.406 1.758 -0.588 1.00 0.00 H new ATOM 0 HA PHE W 547 2.143 0.255 0.595 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.865 1.035 -2.172 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.406 -0.646 -1.981 1.00 0.00 H new ATOM 0 HD1 PHE W 547 1.257 2.819 -1.219 1.00 0.00 H new ATOM 0 HD2 PHE W 547 0.135 -1.245 -1.829 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.111 3.470 -1.198 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.234 -0.597 -1.812 1.00 0.00 H new ATOM 0 HZ PHE W 547 -2.861 1.765 -1.497 1.00 0.00 H new ATOM 406 N ILE W 548 3.280 -2.048 0.126 1.00 0.00 N ATOM 407 CA ILE W 548 4.062 -3.265 0.287 1.00 0.00 C ATOM 408 C ILE W 548 3.572 -4.366 -0.647 1.00 0.00 C ATOM 409 O ILE W 548 2.516 -4.951 -0.423 1.00 0.00 O ATOM 410 CB ILE W 548 3.990 -3.755 1.747 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.596 -2.706 2.681 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.690 -5.100 1.909 1.00 0.00 C ATOM 413 CD1 ILE W 548 4.797 -3.194 4.101 1.00 0.00 C ATOM 0 H ILE W 548 2.270 -2.190 0.117 1.00 0.00 H new ATOM 0 HA ILE W 548 5.096 -3.032 0.031 1.00 0.00 H new ATOM 0 HB ILE W 548 2.943 -3.896 2.014 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.557 -2.386 2.278 1.00 0.00 H new ATOM 0 HG13 ILE W 548 3.948 -1.829 2.696 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.624 -5.422 2.948 1.00 0.00 H new ATOM 0 HG22 ILE W 548 4.209 -5.840 1.269 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.738 -5.001 1.626 1.00 0.00 H new ATOM 0 HD11 ILE W 548 5.230 -2.395 4.703 1.00 0.00 H new ATOM 0 HD12 ILE W 548 3.836 -3.487 4.524 1.00 0.00 H new ATOM 0 HD13 ILE W 548 5.469 -4.052 4.099 1.00 0.00 H new ATOM 425 N ASP W 549 4.354 -4.652 -1.682 1.00 0.00 N ATOM 426 CA ASP W 549 4.000 -5.692 -2.639 1.00 0.00 C ATOM 427 C ASP W 549 4.334 -7.072 -2.081 1.00 0.00 C ATOM 428 O ASP W 549 5.503 -7.434 -1.951 1.00 0.00 O ATOM 429 CB ASP W 549 4.730 -5.467 -3.964 1.00 0.00 C ATOM 430 CG ASP W 549 4.326 -6.469 -5.029 1.00 0.00 C ATOM 431 OD1 ASP W 549 4.076 -7.641 -4.679 1.00 0.00 O ATOM 432 OD2 ASP W 549 4.260 -6.080 -6.214 1.00 0.00 O ATOM 0 H ASP W 549 5.236 -4.179 -1.879 1.00 0.00 H new ATOM 0 HA ASP W 549 2.926 -5.642 -2.818 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.523 -4.458 -4.322 1.00 0.00 H new ATOM 0 HB3 ASP W 549 5.805 -5.532 -3.798 1.00 0.00 H new ATOM 437 N HIS W 550 3.298 -7.833 -1.745 1.00 0.00 N ATOM 438 CA HIS W 550 3.478 -9.169 -1.192 1.00 0.00 C ATOM 439 C HIS W 550 3.842 -10.178 -2.279 1.00 0.00 C ATOM 440 O HIS W 550 4.388 -11.241 -1.989 1.00 0.00 O ATOM 441 CB HIS W 550 2.206 -9.614 -0.469 1.00 0.00 C ATOM 442 CG HIS W 550 1.952 -8.873 0.805 1.00 0.00 C ATOM 443 ND1 HIS W 550 2.004 -9.505 2.022 1.00 0.00 N ATOM 444 CD2 HIS W 550 1.650 -7.565 0.997 1.00 0.00 C ATOM 445 CE1 HIS W 550 1.735 -8.580 2.923 1.00 0.00 C ATOM 446 NE2 HIS W 550 1.512 -7.387 2.350 1.00 0.00 N ATOM 0 H HIS W 550 2.324 -7.547 -1.846 1.00 0.00 H new ATOM 0 HA HIS W 550 4.303 -9.129 -0.480 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.353 -9.479 -1.135 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.275 -10.680 -0.252 1.00 0.00 H new ATOM 0 HD1 HIS W 550 2.209 -10.489 2.195 1.00 0.00 H new ATOM 0 HD2 HIS W 550 1.540 -6.810 0.233 1.00 0.00 H new ATOM 0 HE1 HIS W 550 1.699 -8.760 3.987 1.00 0.00 H new ATOM 454 N ALA W 551 3.541 -9.841 -3.529 1.00 0.00 N ATOM 455 CA ALA W 551 3.846 -10.725 -4.648 1.00 0.00 C ATOM 456 C ALA W 551 5.352 -10.841 -4.854 1.00 0.00 C ATOM 457 O ALA W 551 5.893 -11.942 -4.950 1.00 0.00 O ATOM 458 CB ALA W 551 3.173 -10.223 -5.917 1.00 0.00 C ATOM 0 H ALA W 551 3.088 -8.966 -3.792 1.00 0.00 H new ATOM 0 HA ALA W 551 3.458 -11.717 -4.415 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.410 -10.893 -6.744 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.093 -10.196 -5.770 1.00 0.00 H new ATOM 0 HB3 ALA W 551 3.533 -9.220 -6.148 1.00 0.00 H new ATOM 464 N SER W 552 6.022 -9.695 -4.917 1.00 0.00 N ATOM 465 CA SER W 552 7.468 -9.661 -5.108 1.00 0.00 C ATOM 466 C SER W 552 8.197 -9.463 -3.779 1.00 0.00 C ATOM 467 O SER W 552 9.403 -9.696 -3.687 1.00 0.00 O ATOM 468 CB SER W 552 7.846 -8.539 -6.075 1.00 0.00 C ATOM 469 OG SER W 552 8.518 -9.050 -7.213 1.00 0.00 O ATOM 0 H SER W 552 5.586 -8.776 -4.838 1.00 0.00 H new ATOM 0 HA SER W 552 7.773 -10.620 -5.528 1.00 0.00 H new ATOM 0 HB2 SER W 552 6.948 -8.007 -6.388 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.484 -7.816 -5.566 1.00 0.00 H new ATOM 0 HG SER W 552 8.747 -8.312 -7.816 1.00 0.00 H new ATOM 475 N ARG W 553 7.465 -9.027 -2.754 1.00 0.00 N ATOM 476 CA ARG W 553 8.047 -8.793 -1.435 1.00 0.00 C ATOM 477 C ARG W 553 8.874 -7.512 -1.426 1.00 0.00 C ATOM 478 O ARG W 553 10.043 -7.517 -1.040 1.00 0.00 O ATOM 479 CB ARG W 553 8.914 -9.980 -1.007 1.00 0.00 C ATOM 480 CG ARG W 553 8.247 -11.329 -1.223 1.00 0.00 C ATOM 481 CD ARG W 553 7.060 -11.517 -0.293 1.00 0.00 C ATOM 482 NE ARG W 553 6.795 -12.926 -0.022 1.00 0.00 N ATOM 483 CZ ARG W 553 5.948 -13.348 0.910 1.00 0.00 C ATOM 484 NH1 ARG W 553 5.283 -12.472 1.650 1.00 0.00 N ATOM 485 NH2 ARG W 553 5.763 -14.647 1.102 1.00 0.00 N ATOM 0 H ARG W 553 6.466 -8.829 -2.813 1.00 0.00 H new ATOM 0 HA ARG W 553 7.229 -8.683 -0.723 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.851 -9.954 -1.563 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.166 -9.873 0.048 1.00 0.00 H new ATOM 0 HG2 ARG W 553 7.916 -11.411 -2.258 1.00 0.00 H new ATOM 0 HG3 ARG W 553 8.972 -12.126 -1.056 1.00 0.00 H new ATOM 0 HD2 ARG W 553 7.249 -10.997 0.646 1.00 0.00 H new ATOM 0 HD3 ARG W 553 6.175 -11.061 -0.738 1.00 0.00 H new ATOM 0 HE ARG W 553 7.287 -13.625 -0.579 1.00 0.00 H new ATOM 0 HH11 ARG W 553 5.421 -11.472 1.504 1.00 0.00 H new ATOM 0 HH12 ARG W 553 4.633 -12.798 2.365 1.00 0.00 H new ATOM 0 HH21 ARG W 553 6.272 -15.324 0.533 1.00 0.00 H new ATOM 0 HH22 ARG W 553 5.112 -14.969 1.818 1.00 0.00 H new ATOM 499 N ARG W 554 8.256 -6.416 -1.853 1.00 0.00 N ATOM 500 CA ARG W 554 8.928 -5.124 -1.895 1.00 0.00 C ATOM 501 C ARG W 554 7.964 -4.001 -1.529 1.00 0.00 C ATOM 502 O ARG W 554 6.806 -4.250 -1.195 1.00 0.00 O ATOM 503 CB ARG W 554 9.521 -4.876 -3.285 1.00 0.00 C ATOM 504 CG ARG W 554 10.837 -5.597 -3.519 1.00 0.00 C ATOM 505 CD ARG W 554 11.144 -5.730 -5.003 1.00 0.00 C ATOM 506 NE ARG W 554 11.907 -6.939 -5.298 1.00 0.00 N ATOM 507 CZ ARG W 554 13.228 -7.030 -5.171 1.00 0.00 C ATOM 508 NH1 ARG W 554 13.932 -5.986 -4.752 1.00 0.00 N ATOM 509 NH2 ARG W 554 13.847 -8.167 -5.460 1.00 0.00 N ATOM 0 H ARG W 554 7.288 -6.398 -2.175 1.00 0.00 H new ATOM 0 HA ARG W 554 9.736 -5.137 -1.164 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.802 -5.194 -4.040 1.00 0.00 H new ATOM 0 HB3 ARG W 554 9.673 -3.805 -3.421 1.00 0.00 H new ATOM 0 HG2 ARG W 554 11.643 -5.053 -3.027 1.00 0.00 H new ATOM 0 HG3 ARG W 554 10.796 -6.587 -3.065 1.00 0.00 H new ATOM 0 HD2 ARG W 554 10.211 -5.744 -5.566 1.00 0.00 H new ATOM 0 HD3 ARG W 554 11.705 -4.857 -5.337 1.00 0.00 H new ATOM 0 HE ARG W 554 11.398 -7.762 -5.620 1.00 0.00 H new ATOM 0 HH11 ARG W 554 13.460 -5.110 -4.526 1.00 0.00 H new ATOM 0 HH12 ARG W 554 14.945 -6.059 -4.656 1.00 0.00 H new ATOM 0 HH21 ARG W 554 13.310 -8.973 -5.780 1.00 0.00 H new ATOM 0 HH22 ARG W 554 14.860 -8.235 -5.362 1.00 0.00 H new ATOM 523 N THR W 555 8.447 -2.765 -1.592 1.00 0.00 N ATOM 524 CA THR W 555 7.622 -1.609 -1.264 1.00 0.00 C ATOM 525 C THR W 555 7.767 -0.510 -2.310 1.00 0.00 C ATOM 526 O THR W 555 8.747 -0.469 -3.053 1.00 0.00 O ATOM 527 CB THR W 555 7.983 -1.032 0.117 1.00 0.00 C ATOM 528 OG1 THR W 555 9.364 -0.650 0.144 1.00 0.00 O ATOM 529 CG2 THR W 555 7.711 -2.049 1.215 1.00 0.00 C ATOM 0 H THR W 555 9.403 -2.539 -1.866 1.00 0.00 H new ATOM 0 HA THR W 555 6.590 -1.958 -1.247 1.00 0.00 H new ATOM 0 HB THR W 555 7.361 -0.154 0.294 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.669 -0.591 1.073 1.00 0.00 H new ATOM 0 HG21 THR W 555 7.973 -1.620 2.182 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.654 -2.315 1.211 1.00 0.00 H new ATOM 0 HG23 THR W 555 8.310 -2.942 1.040 1.00 0.00 H new ATOM 537 N THR W 556 6.783 0.381 -2.358 1.00 0.00 N ATOM 538 CA THR W 556 6.795 1.486 -3.306 1.00 0.00 C ATOM 539 C THR W 556 6.015 2.677 -2.768 1.00 0.00 C ATOM 540 O THR W 556 5.250 2.554 -1.812 1.00 0.00 O ATOM 541 CB THR W 556 6.205 1.071 -4.667 1.00 0.00 C ATOM 542 OG1 THR W 556 6.149 2.203 -5.543 1.00 0.00 O ATOM 543 CG2 THR W 556 4.812 0.486 -4.500 1.00 0.00 C ATOM 0 H THR W 556 5.965 0.358 -1.749 1.00 0.00 H new ATOM 0 HA THR W 556 7.838 1.770 -3.446 1.00 0.00 H new ATOM 0 HB THR W 556 6.852 0.308 -5.099 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.774 1.930 -6.407 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.418 0.201 -5.475 1.00 0.00 H new ATOM 0 HG22 THR W 556 4.861 -0.393 -3.858 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.157 1.230 -4.047 1.00 0.00 H new ATOM 551 N TRP W 557 6.219 3.832 -3.390 1.00 0.00 N ATOM 552 CA TRP W 557 5.543 5.057 -2.980 1.00 0.00 C ATOM 553 C TRP W 557 4.196 5.211 -3.677 1.00 0.00 C ATOM 554 O TRP W 557 3.348 5.989 -3.239 1.00 0.00 O ATOM 555 CB TRP W 557 6.427 6.263 -3.291 1.00 0.00 C ATOM 556 CG TRP W 557 7.549 6.429 -2.317 1.00 0.00 C ATOM 557 CD1 TRP W 557 8.881 6.517 -2.599 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.430 6.521 -0.898 1.00 0.00 C ATOM 559 NE1 TRP W 557 9.599 6.656 -1.438 1.00 0.00 N ATOM 560 CE2 TRP W 557 8.729 6.664 -0.377 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.348 6.497 -0.019 1.00 0.00 C ATOM 562 CZ2 TRP W 557 8.974 6.781 0.988 1.00 0.00 C ATOM 563 CZ3 TRP W 557 6.590 6.615 1.337 1.00 0.00 C ATOM 564 CH2 TRP W 557 7.894 6.756 1.829 1.00 0.00 C ATOM 0 H TRP W 557 6.850 3.946 -4.183 1.00 0.00 H new ATOM 0 HA TRP W 557 5.362 5.000 -1.907 1.00 0.00 H new ATOM 0 HB2 TRP W 557 6.837 6.157 -4.295 1.00 0.00 H new ATOM 0 HB3 TRP W 557 5.815 7.165 -3.290 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.308 6.482 -3.591 1.00 0.00 H new ATOM 0 HE1 TRP W 557 10.614 6.740 -1.374 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.340 6.388 -0.390 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 9.979 6.888 1.370 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 5.760 6.598 2.028 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.051 6.847 2.894 1.00 0.00 H new ATOM 575 N ILE W 558 4.006 4.479 -4.768 1.00 0.00 N ATOM 576 CA ILE W 558 2.765 4.552 -5.525 1.00 0.00 C ATOM 577 C ILE W 558 1.850 3.376 -5.204 1.00 0.00 C ATOM 578 O ILE W 558 2.315 2.277 -4.903 1.00 0.00 O ATOM 579 CB ILE W 558 3.043 4.584 -7.039 1.00 0.00 C ATOM 580 CG1 ILE W 558 4.235 5.499 -7.338 1.00 0.00 C ATOM 581 CG2 ILE W 558 1.807 5.047 -7.796 1.00 0.00 C ATOM 582 CD1 ILE W 558 5.387 4.787 -8.012 1.00 0.00 C ATOM 0 H ILE W 558 4.695 3.829 -5.147 1.00 0.00 H new ATOM 0 HA ILE W 558 2.266 5.476 -5.234 1.00 0.00 H new ATOM 0 HB ILE W 558 3.289 3.576 -7.372 1.00 0.00 H new ATOM 0 HG12 ILE W 558 3.903 6.319 -7.974 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.587 5.941 -6.406 1.00 0.00 H new ATOM 0 HG21 ILE W 558 2.020 5.064 -8.865 1.00 0.00 H new ATOM 0 HG22 ILE W 558 0.983 4.361 -7.601 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.531 6.048 -7.465 1.00 0.00 H new ATOM 0 HD11 ILE W 558 6.196 5.495 -8.194 1.00 0.00 H new ATOM 0 HD12 ILE W 558 5.745 3.984 -7.368 1.00 0.00 H new ATOM 0 HD13 ILE W 558 5.051 4.368 -8.961 1.00 0.00 H new ATOM 594 N ASP W 559 0.545 3.620 -5.262 1.00 0.00 N ATOM 595 CA ASP W 559 -0.441 2.585 -4.971 1.00 0.00 C ATOM 596 C ASP W 559 -0.928 1.913 -6.253 1.00 0.00 C ATOM 597 O ASP W 559 -1.062 2.562 -7.290 1.00 0.00 O ATOM 598 CB ASP W 559 -1.628 3.187 -4.219 1.00 0.00 C ATOM 599 CG ASP W 559 -2.433 4.141 -5.080 1.00 0.00 C ATOM 600 OD1 ASP W 559 -3.066 3.675 -6.050 1.00 0.00 O ATOM 601 OD2 ASP W 559 -2.432 5.354 -4.782 1.00 0.00 O ATOM 0 H ASP W 559 0.145 4.526 -5.508 1.00 0.00 H new ATOM 0 HA ASP W 559 0.037 1.829 -4.348 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.276 2.385 -3.867 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -1.266 3.715 -3.337 1.00 0.00 H new ATOM 606 N PRO W 560 -1.213 0.598 -6.197 1.00 0.00 N ATOM 607 CA PRO W 560 -1.697 -0.147 -7.352 1.00 0.00 C ATOM 608 C PRO W 560 -3.201 0.005 -7.536 1.00 0.00 C ATOM 609 O PRO W 560 -3.705 -0.001 -8.659 1.00 0.00 O ATOM 610 CB PRO W 560 -1.344 -1.601 -7.029 1.00 0.00 C ATOM 611 CG PRO W 560 -1.032 -1.657 -5.562 1.00 0.00 C ATOM 612 CD PRO W 560 -1.096 -0.256 -5.008 1.00 0.00 C ATOM 0 HA PRO W 560 -1.250 0.209 -8.280 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -2.174 -2.264 -7.273 1.00 0.00 H new ATOM 0 HB3 PRO W 560 -0.489 -1.931 -7.619 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.745 -2.301 -5.047 1.00 0.00 H new ATOM 0 HG3 PRO W 560 -0.042 -2.084 -5.401 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -1.950 -0.130 -4.342 1.00 0.00 H new ATOM 0 HD3 PRO W 560 -0.203 -0.015 -4.431 1.00 0.00 H new ATOM 620 N ARG W 561 -3.911 0.142 -6.423 1.00 0.00 N ATOM 621 CA ARG W 561 -5.357 0.301 -6.449 1.00 0.00 C ATOM 622 C ARG W 561 -5.760 1.480 -7.330 1.00 0.00 C ATOM 623 O ARG W 561 -6.876 1.530 -7.846 1.00 0.00 O ATOM 624 CB ARG W 561 -5.888 0.497 -5.028 1.00 0.00 C ATOM 625 CG ARG W 561 -5.023 1.415 -4.179 1.00 0.00 C ATOM 626 CD ARG W 561 -5.830 2.076 -3.073 1.00 0.00 C ATOM 627 NE ARG W 561 -5.457 1.582 -1.750 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.683 2.249 -0.623 1.00 0.00 C ATOM 629 NH1 ARG W 561 -6.282 3.432 -0.657 1.00 0.00 N ATOM 630 NH2 ARG W 561 -5.312 1.733 0.541 1.00 0.00 N ATOM 0 H ARG W 561 -3.505 0.146 -5.487 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.794 -0.604 -6.871 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.897 0.906 -5.079 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.962 -0.474 -4.539 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -4.204 0.843 -3.742 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -4.574 2.181 -4.811 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -5.681 3.155 -3.112 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -6.892 1.894 -3.241 1.00 0.00 H new ATOM 0 HE ARG W 561 -4.997 0.674 -1.688 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -6.571 3.832 -1.550 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -6.454 3.942 0.210 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -4.852 0.823 0.572 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -5.486 2.246 1.405 1.00 0.00 H new ATOM 644 N ASN W 562 -4.841 2.429 -7.501 1.00 0.00 N ATOM 645 CA ASN W 562 -5.100 3.607 -8.324 1.00 0.00 C ATOM 646 C ASN W 562 -3.901 3.914 -9.215 1.00 0.00 C ATOM 647 O ASN W 562 -3.976 3.801 -10.438 1.00 0.00 O ATOM 648 CB ASN W 562 -5.416 4.829 -7.453 1.00 0.00 C ATOM 649 CG ASN W 562 -6.089 4.467 -6.142 1.00 0.00 C ATOM 650 OD1 ASN W 562 -7.101 3.766 -6.123 1.00 0.00 O ATOM 651 ND2 ASN W 562 -5.528 4.947 -5.039 1.00 0.00 N ATOM 0 H ASN W 562 -3.912 2.404 -7.081 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.966 3.388 -8.949 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -4.492 5.367 -7.244 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -6.061 5.508 -8.010 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -5.936 4.739 -4.127 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -4.689 5.524 -5.103 1.00 0.00 H new ATOM 658 N GLY W 563 -2.795 4.307 -8.589 1.00 0.00 N ATOM 659 CA GLY W 563 -1.593 4.627 -9.335 1.00 0.00 C ATOM 660 C GLY W 563 -1.080 6.022 -9.034 1.00 0.00 C ATOM 661 O GLY W 563 -0.586 6.714 -9.925 1.00 0.00 O ATOM 0 H GLY W 563 -2.711 4.409 -7.578 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.817 3.899 -9.099 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.797 4.540 -10.402 1.00 0.00 H new ATOM 727 N GLY P 228 13.549 7.293 0.960 1.00 0.00 N ATOM 728 CA GLY P 228 13.053 7.014 2.294 1.00 0.00 C ATOM 729 C GLY P 228 12.004 5.919 2.306 1.00 0.00 C ATOM 730 O GLY P 228 11.104 5.922 3.145 1.00 0.00 O ATOM 0 HA2 GLY P 228 13.886 6.722 2.934 1.00 0.00 H new ATOM 0 HA3 GLY P 228 12.629 7.924 2.718 1.00 0.00 H new ATOM 734 N LEU P 229 12.120 4.979 1.371 1.00 0.00 N ATOM 735 CA LEU P 229 11.174 3.874 1.275 1.00 0.00 C ATOM 736 C LEU P 229 11.810 2.566 1.746 1.00 0.00 C ATOM 737 O LEU P 229 12.521 1.906 0.988 1.00 0.00 O ATOM 738 CB LEU P 229 10.678 3.724 -0.165 1.00 0.00 C ATOM 739 CG LEU P 229 9.896 2.441 -0.456 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.489 2.768 -0.932 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.627 1.593 -1.487 1.00 0.00 C ATOM 0 H LEU P 229 12.860 4.962 0.670 1.00 0.00 H new ATOM 0 HA LEU P 229 10.327 4.098 1.923 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.045 4.578 -0.405 1.00 0.00 H new ATOM 0 HB3 LEU P 229 11.537 3.766 -0.834 1.00 0.00 H new ATOM 0 HG LEU P 229 9.820 1.868 0.468 1.00 0.00 H new ATOM 0 HD11 LEU P 229 7.949 1.843 -1.134 1.00 0.00 H new ATOM 0 HD12 LEU P 229 7.966 3.333 -0.160 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.542 3.363 -1.844 1.00 0.00 H new ATOM 0 HD21 LEU P 229 10.057 0.685 -1.682 1.00 0.00 H new ATOM 0 HD22 LEU P 229 10.736 2.159 -2.412 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.613 1.327 -1.106 1.00 0.00 H new ATOM 753 N PRO P 230 11.562 2.173 3.009 1.00 0.00 N ATOM 754 CA PRO P 230 12.113 0.939 3.575 1.00 0.00 C ATOM 755 C PRO P 230 11.846 -0.274 2.689 1.00 0.00 C ATOM 756 O PRO P 230 11.352 -0.140 1.569 1.00 0.00 O ATOM 757 CB PRO P 230 11.376 0.798 4.908 1.00 0.00 C ATOM 758 CG PRO P 230 10.994 2.189 5.278 1.00 0.00 C ATOM 759 CD PRO P 230 10.725 2.902 3.982 1.00 0.00 C ATOM 0 HA PRO P 230 13.197 0.986 3.675 1.00 0.00 H new ATOM 0 HB2 PRO P 230 10.498 0.159 4.810 1.00 0.00 H new ATOM 0 HB3 PRO P 230 12.015 0.347 5.668 1.00 0.00 H new ATOM 0 HG2 PRO P 230 10.111 2.194 5.917 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.793 2.679 5.834 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.669 2.862 3.713 1.00 0.00 H new ATOM 0 HD3 PRO P 230 11.000 3.955 4.039 1.00 0.00 H new ATOM 767 N SER P 231 12.177 -1.457 3.196 1.00 0.00 N ATOM 768 CA SER P 231 11.974 -2.692 2.447 1.00 0.00 C ATOM 769 C SER P 231 10.801 -3.489 3.009 1.00 0.00 C ATOM 770 O SER P 231 10.191 -3.098 4.004 1.00 0.00 O ATOM 771 CB SER P 231 13.244 -3.545 2.474 1.00 0.00 C ATOM 772 OG SER P 231 14.101 -3.218 1.394 1.00 0.00 O ATOM 0 H SER P 231 12.586 -1.587 4.121 1.00 0.00 H new ATOM 0 HA SER P 231 11.744 -2.425 1.416 1.00 0.00 H new ATOM 0 HB2 SER P 231 13.768 -3.392 3.417 1.00 0.00 H new ATOM 0 HB3 SER P 231 12.978 -4.601 2.424 1.00 0.00 H new ATOM 0 HG SER P 231 14.906 -3.776 1.435 1.00 0.00 H new