USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=9 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 180:sc= 0 USER MOD Single : W 536 SER OG : rot 180:sc= 0 USER MOD Single : W 537 MET CE :methyl 157:sc= -0.0948 (180deg=-0.497) USER MOD Single : W 538 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : W 542 ASN : amide:sc= -1.35 K(o=-1.3,f=-2.2) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0548 USER MOD Single : W 550 HIS : no HE2:sc= -1.28 X(o=-1.3,f=-0.92) USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot -160:sc= -0.0457 USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.228 USER MOD Single : W 562 ASN :FLIP amide:sc= -1.04 F(o=-1.6,f=-1) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.618 -2.443 -0.828 1.00 0.00 N ATOM 128 CA LEU W 531 -5.297 -2.828 -1.309 1.00 0.00 C ATOM 129 C LEU W 531 -5.411 -4.083 -2.171 1.00 0.00 C ATOM 130 O LEU W 531 -6.145 -5.010 -1.829 1.00 0.00 O ATOM 131 CB LEU W 531 -4.349 -3.070 -0.128 1.00 0.00 C ATOM 132 CG LEU W 531 -4.701 -2.305 1.152 1.00 0.00 C ATOM 133 CD1 LEU W 531 -3.844 -2.777 2.313 1.00 0.00 C ATOM 134 CD2 LEU W 531 -4.538 -0.808 0.939 1.00 0.00 C ATOM 0 HA LEU W 531 -4.887 -2.019 -1.914 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -4.337 -4.137 0.096 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -3.338 -2.796 -0.431 1.00 0.00 H new ATOM 0 HG LEU W 531 -5.744 -2.507 1.396 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -4.110 -2.221 3.212 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -4.013 -3.841 2.481 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -2.792 -2.609 2.081 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -4.792 -0.280 1.858 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -3.505 -0.589 0.669 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -5.200 -0.480 0.137 1.00 0.00 H new ATOM 146 N PRO W 532 -4.710 -4.124 -3.316 1.00 0.00 N ATOM 147 CA PRO W 532 -4.766 -5.266 -4.232 1.00 0.00 C ATOM 148 C PRO W 532 -4.555 -6.614 -3.540 1.00 0.00 C ATOM 149 O PRO W 532 -4.469 -6.692 -2.316 1.00 0.00 O ATOM 150 CB PRO W 532 -3.646 -4.979 -5.227 1.00 0.00 C ATOM 151 CG PRO W 532 -3.525 -3.497 -5.231 1.00 0.00 C ATOM 152 CD PRO W 532 -3.830 -3.054 -3.824 1.00 0.00 C ATOM 0 HA PRO W 532 -5.750 -5.360 -4.692 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.713 -5.453 -4.922 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -3.888 -5.361 -6.219 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.523 -3.188 -5.529 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.221 -3.050 -5.941 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -2.923 -2.961 -3.226 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.325 -2.083 -3.806 1.00 0.00 H new ATOM 160 N PRO W 533 -4.511 -7.702 -4.334 1.00 0.00 N ATOM 161 CA PRO W 533 -4.360 -9.075 -3.826 1.00 0.00 C ATOM 162 C PRO W 533 -2.987 -9.410 -3.269 1.00 0.00 C ATOM 163 O PRO W 533 -2.760 -10.531 -2.813 1.00 0.00 O ATOM 164 CB PRO W 533 -4.615 -9.947 -5.056 1.00 0.00 C ATOM 165 CG PRO W 533 -5.229 -9.043 -6.070 1.00 0.00 C ATOM 166 CD PRO W 533 -4.656 -7.689 -5.796 1.00 0.00 C ATOM 0 HA PRO W 533 -5.040 -9.227 -2.987 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.687 -10.380 -5.428 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -5.280 -10.777 -4.817 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -4.994 -9.371 -7.082 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.315 -9.035 -5.982 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -3.700 -7.542 -6.298 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.318 -6.891 -6.132 1.00 0.00 H new ATOM 174 N ARG W 534 -2.072 -8.469 -3.312 1.00 0.00 N ATOM 175 CA ARG W 534 -0.729 -8.729 -2.811 1.00 0.00 C ATOM 176 C ARG W 534 -0.074 -7.464 -2.297 1.00 0.00 C ATOM 177 O ARG W 534 1.121 -7.251 -2.493 1.00 0.00 O ATOM 178 CB ARG W 534 0.133 -9.351 -3.910 1.00 0.00 C ATOM 179 CG ARG W 534 -0.277 -10.770 -4.270 1.00 0.00 C ATOM 180 CD ARG W 534 0.051 -11.740 -3.148 1.00 0.00 C ATOM 181 NE ARG W 534 -0.986 -12.754 -2.974 1.00 0.00 N ATOM 182 CZ ARG W 534 -0.837 -13.837 -2.218 1.00 0.00 C ATOM 183 NH1 ARG W 534 0.300 -14.040 -1.566 1.00 0.00 N ATOM 184 NH2 ARG W 534 -1.823 -14.716 -2.111 1.00 0.00 N ATOM 0 H ARG W 534 -2.222 -7.530 -3.681 1.00 0.00 H new ATOM 0 HA ARG W 534 -0.815 -9.428 -1.979 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.077 -8.727 -4.802 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.174 -9.353 -3.587 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.346 -10.800 -4.479 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.235 -11.079 -5.182 1.00 0.00 H new ATOM 0 HD2 ARG W 534 1.002 -12.228 -3.359 1.00 0.00 H new ATOM 0 HD3 ARG W 534 0.176 -11.187 -2.217 1.00 0.00 H new ATOM 0 HE ARG W 534 -1.874 -12.624 -3.460 1.00 0.00 H new ATOM 0 HH11 ARG W 534 1.061 -13.365 -1.645 1.00 0.00 H new ATOM 0 HH12 ARG W 534 0.414 -14.871 -0.986 1.00 0.00 H new ATOM 0 HH21 ARG W 534 -2.699 -14.562 -2.610 1.00 0.00 H new ATOM 0 HH22 ARG W 534 -1.705 -15.546 -1.530 1.00 0.00 H new ATOM 198 N TRP W 535 -0.856 -6.619 -1.645 1.00 0.00 N ATOM 199 CA TRP W 535 -0.314 -5.373 -1.122 1.00 0.00 C ATOM 200 C TRP W 535 -0.854 -5.040 0.263 1.00 0.00 C ATOM 201 O TRP W 535 -1.798 -5.663 0.749 1.00 0.00 O ATOM 202 CB TRP W 535 -0.598 -4.228 -2.089 1.00 0.00 C ATOM 203 CG TRP W 535 -0.001 -4.453 -3.441 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.351 -5.415 -4.339 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.059 -3.708 -4.043 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.424 -5.316 -5.466 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.298 -4.270 -5.310 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.826 -2.618 -3.632 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.274 -3.775 -6.170 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.796 -2.127 -4.486 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.012 -2.705 -5.742 1.00 0.00 C ATOM 0 H TRP W 535 -1.849 -6.767 -1.467 1.00 0.00 H new ATOM 0 HA TRP W 535 0.763 -5.507 -1.023 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.676 -4.101 -2.189 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.205 -3.300 -1.673 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.127 -6.150 -4.186 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.361 -5.920 -6.285 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.665 -2.166 -2.664 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.443 -4.219 -7.140 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.397 -1.284 -4.179 1.00 0.00 H new ATOM 0 HH2 TRP W 535 3.777 -2.298 -6.387 1.00 0.00 H new ATOM 222 N SER W 536 -0.230 -4.046 0.888 1.00 0.00 N ATOM 223 CA SER W 536 -0.617 -3.604 2.218 1.00 0.00 C ATOM 224 C SER W 536 -0.406 -2.100 2.359 1.00 0.00 C ATOM 225 O SER W 536 -0.372 -1.376 1.364 1.00 0.00 O ATOM 226 CB SER W 536 0.198 -4.348 3.276 1.00 0.00 C ATOM 227 OG SER W 536 -0.643 -4.920 4.264 1.00 0.00 O ATOM 0 H SER W 536 0.553 -3.529 0.488 1.00 0.00 H new ATOM 0 HA SER W 536 -1.674 -3.824 2.365 1.00 0.00 H new ATOM 0 HB2 SER W 536 0.788 -5.131 2.800 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.901 -3.661 3.747 1.00 0.00 H new ATOM 0 HG SER W 536 -0.096 -5.391 4.927 1.00 0.00 H new ATOM 233 N MET W 537 -0.264 -1.633 3.594 1.00 0.00 N ATOM 234 CA MET W 537 -0.055 -0.216 3.848 1.00 0.00 C ATOM 235 C MET W 537 0.791 -0.008 5.099 1.00 0.00 C ATOM 236 O MET W 537 0.499 -0.565 6.157 1.00 0.00 O ATOM 237 CB MET W 537 -1.401 0.490 3.996 1.00 0.00 C ATOM 238 CG MET W 537 -2.141 0.663 2.681 1.00 0.00 C ATOM 239 SD MET W 537 -3.256 2.080 2.690 1.00 0.00 S ATOM 240 CE MET W 537 -2.083 3.433 2.689 1.00 0.00 C ATOM 0 H MET W 537 -0.290 -2.214 4.432 1.00 0.00 H new ATOM 0 HA MET W 537 0.481 0.212 3.001 1.00 0.00 H new ATOM 0 HB2 MET W 537 -2.027 -0.078 4.684 1.00 0.00 H new ATOM 0 HB3 MET W 537 -1.241 1.470 4.446 1.00 0.00 H new ATOM 0 HG2 MET W 537 -1.417 0.781 1.874 1.00 0.00 H new ATOM 0 HG3 MET W 537 -2.711 -0.241 2.468 1.00 0.00 H new ATOM 0 HE1 MET W 537 -2.561 4.329 2.292 1.00 0.00 H new ATOM 0 HE2 MET W 537 -1.746 3.623 3.708 1.00 0.00 H new ATOM 0 HE3 MET W 537 -1.227 3.172 2.066 1.00 0.00 H new ATOM 250 N GLN W 538 1.843 0.793 4.967 1.00 0.00 N ATOM 251 CA GLN W 538 2.735 1.069 6.085 1.00 0.00 C ATOM 252 C GLN W 538 3.411 2.427 5.924 1.00 0.00 C ATOM 253 O GLN W 538 3.899 2.764 4.845 1.00 0.00 O ATOM 254 CB GLN W 538 3.792 -0.032 6.199 1.00 0.00 C ATOM 255 CG GLN W 538 4.814 0.211 7.297 1.00 0.00 C ATOM 256 CD GLN W 538 4.474 -0.521 8.581 1.00 0.00 C ATOM 257 OE1 GLN W 538 3.790 0.014 9.452 1.00 0.00 O ATOM 258 NE2 GLN W 538 4.954 -1.753 8.704 1.00 0.00 N ATOM 0 H GLN W 538 2.098 1.262 4.098 1.00 0.00 H new ATOM 0 HA GLN W 538 2.139 1.090 6.998 1.00 0.00 H new ATOM 0 HB2 GLN W 538 3.294 -0.984 6.383 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.312 -0.124 5.245 1.00 0.00 H new ATOM 0 HG2 GLN W 538 5.797 -0.108 6.951 1.00 0.00 H new ATOM 0 HG3 GLN W 538 4.878 1.280 7.499 1.00 0.00 H new ATOM 0 HE21 GLN W 538 5.517 -2.158 7.956 1.00 0.00 H new ATOM 0 HE22 GLN W 538 4.759 -2.294 9.546 1.00 0.00 H new ATOM 267 N VAL W 539 3.438 3.201 7.004 1.00 0.00 N ATOM 268 CA VAL W 539 4.057 4.521 6.986 1.00 0.00 C ATOM 269 C VAL W 539 5.566 4.412 7.157 1.00 0.00 C ATOM 270 O VAL W 539 6.052 3.692 8.030 1.00 0.00 O ATOM 271 CB VAL W 539 3.491 5.433 8.094 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.724 6.896 7.749 1.00 0.00 C ATOM 273 CG2 VAL W 539 2.008 5.163 8.316 1.00 0.00 C ATOM 0 H VAL W 539 3.038 2.936 7.904 1.00 0.00 H new ATOM 0 HA VAL W 539 3.828 4.964 6.017 1.00 0.00 H new ATOM 0 HB VAL W 539 4.017 5.208 9.022 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.319 7.526 8.541 1.00 0.00 H new ATOM 0 HG12 VAL W 539 4.794 7.081 7.650 1.00 0.00 H new ATOM 0 HG13 VAL W 539 3.227 7.132 6.808 1.00 0.00 H new ATOM 0 HG21 VAL W 539 1.633 5.818 9.102 1.00 0.00 H new ATOM 0 HG22 VAL W 539 1.461 5.354 7.393 1.00 0.00 H new ATOM 0 HG23 VAL W 539 1.868 4.124 8.613 1.00 0.00 H new ATOM 283 N ALA W 540 6.306 5.124 6.315 1.00 0.00 N ATOM 284 CA ALA W 540 7.761 5.100 6.372 1.00 0.00 C ATOM 285 C ALA W 540 8.305 6.315 7.118 1.00 0.00 C ATOM 286 O ALA W 540 7.656 7.359 7.176 1.00 0.00 O ATOM 287 CB ALA W 540 8.340 5.035 4.966 1.00 0.00 C ATOM 0 H ALA W 540 5.922 5.724 5.585 1.00 0.00 H new ATOM 0 HA ALA W 540 8.065 4.209 6.921 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.428 5.018 5.021 1.00 0.00 H new ATOM 0 HB2 ALA W 540 7.987 4.131 4.469 1.00 0.00 H new ATOM 0 HB3 ALA W 540 8.019 5.909 4.400 1.00 0.00 H new ATOM 293 N PRO W 541 9.514 6.195 7.695 1.00 0.00 N ATOM 294 CA PRO W 541 10.147 7.291 8.433 1.00 0.00 C ATOM 295 C PRO W 541 10.401 8.496 7.540 1.00 0.00 C ATOM 296 O PRO W 541 10.472 9.632 8.010 1.00 0.00 O ATOM 297 CB PRO W 541 11.477 6.693 8.913 1.00 0.00 C ATOM 298 CG PRO W 541 11.303 5.217 8.809 1.00 0.00 C ATOM 299 CD PRO W 541 10.358 4.992 7.666 1.00 0.00 C ATOM 0 HA PRO W 541 9.518 7.652 9.247 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.308 7.036 8.296 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.696 6.992 9.938 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.258 4.723 8.629 1.00 0.00 H new ATOM 0 HG3 PRO W 541 10.901 4.805 9.735 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.887 4.893 6.718 1.00 0.00 H new ATOM 0 HD3 PRO W 541 9.771 4.083 7.800 1.00 0.00 H new ATOM 307 N ASN W 542 10.532 8.237 6.242 1.00 0.00 N ATOM 308 CA ASN W 542 10.772 9.292 5.268 1.00 0.00 C ATOM 309 C ASN W 542 9.771 10.427 5.441 1.00 0.00 C ATOM 310 O ASN W 542 10.099 11.595 5.236 1.00 0.00 O ATOM 311 CB ASN W 542 10.683 8.725 3.850 1.00 0.00 C ATOM 312 CG ASN W 542 10.870 9.786 2.786 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.338 10.889 3.065 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.500 9.456 1.555 1.00 0.00 N ATOM 0 H ASN W 542 10.475 7.301 5.841 1.00 0.00 H new ATOM 0 HA ASN W 542 11.773 9.690 5.432 1.00 0.00 H new ATOM 0 HB2 ASN W 542 11.441 7.952 3.724 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.713 8.246 3.714 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.599 10.129 0.795 1.00 0.00 H new ATOM 0 HD22 ASN W 542 10.117 8.529 1.369 1.00 0.00 H new ATOM 321 N GLY W 543 8.545 10.077 5.823 1.00 0.00 N ATOM 322 CA GLY W 543 7.517 11.081 6.019 1.00 0.00 C ATOM 323 C GLY W 543 6.250 10.791 5.236 1.00 0.00 C ATOM 324 O GLY W 543 5.238 11.468 5.415 1.00 0.00 O ATOM 0 H GLY W 543 8.247 9.118 6.000 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.276 11.144 7.080 1.00 0.00 H new ATOM 0 HA3 GLY W 543 7.906 12.055 5.722 1.00 0.00 H new ATOM 328 N ARG W 544 6.300 9.788 4.361 1.00 0.00 N ATOM 329 CA ARG W 544 5.141 9.429 3.555 1.00 0.00 C ATOM 330 C ARG W 544 4.872 7.931 3.612 1.00 0.00 C ATOM 331 O ARG W 544 5.780 7.133 3.848 1.00 0.00 O ATOM 332 CB ARG W 544 5.348 9.870 2.103 1.00 0.00 C ATOM 333 CG ARG W 544 6.343 9.010 1.342 1.00 0.00 C ATOM 334 CD ARG W 544 7.462 9.839 0.736 1.00 0.00 C ATOM 335 NE ARG W 544 6.989 11.125 0.229 1.00 0.00 N ATOM 336 CZ ARG W 544 6.289 11.262 -0.892 1.00 0.00 C ATOM 337 NH1 ARG W 544 5.974 10.195 -1.615 1.00 0.00 N ATOM 338 NH2 ARG W 544 5.902 12.465 -1.292 1.00 0.00 N ATOM 0 H ARG W 544 7.127 9.214 4.195 1.00 0.00 H new ATOM 0 HA ARG W 544 4.274 9.946 3.966 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.389 9.847 1.585 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.691 10.904 2.092 1.00 0.00 H new ATOM 0 HG2 ARG W 544 6.767 8.264 2.015 1.00 0.00 H new ATOM 0 HG3 ARG W 544 5.824 8.468 0.552 1.00 0.00 H new ATOM 0 HD2 ARG W 544 8.233 10.009 1.488 1.00 0.00 H new ATOM 0 HD3 ARG W 544 7.926 9.280 -0.076 1.00 0.00 H new ATOM 0 HE ARG W 544 7.208 11.964 0.765 1.00 0.00 H new ATOM 0 HH11 ARG W 544 6.269 9.267 -1.311 1.00 0.00 H new ATOM 0 HH12 ARG W 544 5.437 10.302 -2.475 1.00 0.00 H new ATOM 0 HH21 ARG W 544 6.142 13.288 -0.739 1.00 0.00 H new ATOM 0 HH22 ARG W 544 5.365 12.568 -2.153 1.00 0.00 H new ATOM 352 N THR W 545 3.618 7.558 3.386 1.00 0.00 N ATOM 353 CA THR W 545 3.223 6.158 3.402 1.00 0.00 C ATOM 354 C THR W 545 3.535 5.496 2.073 1.00 0.00 C ATOM 355 O THR W 545 3.464 6.129 1.020 1.00 0.00 O ATOM 356 CB THR W 545 1.723 5.990 3.696 1.00 0.00 C ATOM 357 OG1 THR W 545 0.994 7.119 3.199 1.00 0.00 O ATOM 358 CG2 THR W 545 1.479 5.838 5.190 1.00 0.00 C ATOM 0 H THR W 545 2.857 8.208 3.189 1.00 0.00 H new ATOM 0 HA THR W 545 3.794 5.681 4.199 1.00 0.00 H new ATOM 0 HB THR W 545 1.376 5.087 3.193 1.00 0.00 H new ATOM 0 HG1 THR W 545 0.040 7.002 3.389 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.411 5.721 5.374 1.00 0.00 H new ATOM 0 HG22 THR W 545 2.009 4.960 5.558 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.841 6.725 5.710 1.00 0.00 H new ATOM 366 N PHE W 546 3.885 4.220 2.124 1.00 0.00 N ATOM 367 CA PHE W 546 4.209 3.481 0.918 1.00 0.00 C ATOM 368 C PHE W 546 3.270 2.299 0.728 1.00 0.00 C ATOM 369 O PHE W 546 2.336 2.101 1.505 1.00 0.00 O ATOM 370 CB PHE W 546 5.654 2.994 0.971 1.00 0.00 C ATOM 371 CG PHE W 546 6.019 2.325 2.266 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.219 3.071 3.418 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.166 0.949 2.328 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.559 2.453 4.608 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.504 0.327 3.515 1.00 0.00 C ATOM 376 CZ PHE W 546 6.702 1.080 4.656 1.00 0.00 C ATOM 0 H PHE W 546 3.951 3.678 2.985 1.00 0.00 H new ATOM 0 HA PHE W 546 4.087 4.153 0.069 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.823 2.296 0.151 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.320 3.842 0.810 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.108 4.145 3.386 1.00 0.00 H new ATOM 0 HD2 PHE W 546 6.015 0.355 1.439 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.713 3.044 5.499 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.613 -0.747 3.550 1.00 0.00 H new ATOM 0 HZ PHE W 546 6.968 0.596 5.584 1.00 0.00 H new ATOM 386 N PHE W 547 3.528 1.516 -0.309 1.00 0.00 N ATOM 387 CA PHE W 547 2.715 0.347 -0.606 1.00 0.00 C ATOM 388 C PHE W 547 3.580 -0.888 -0.716 1.00 0.00 C ATOM 389 O PHE W 547 4.526 -0.938 -1.503 1.00 0.00 O ATOM 390 CB PHE W 547 1.926 0.556 -1.895 1.00 0.00 C ATOM 391 CG PHE W 547 0.449 0.718 -1.669 1.00 0.00 C ATOM 392 CD1 PHE W 547 -0.079 1.945 -1.304 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.411 -0.358 -1.826 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.437 2.097 -1.098 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.770 -0.212 -1.620 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.283 1.017 -1.256 1.00 0.00 C ATOM 0 H PHE W 547 4.297 1.670 -0.961 1.00 0.00 H new ATOM 0 HA PHE W 547 2.010 0.205 0.213 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.307 1.440 -2.407 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.094 -0.293 -2.557 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.578 2.793 -1.179 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.015 -1.321 -2.112 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.836 3.059 -0.814 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.430 -1.058 -1.744 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.345 1.134 -1.095 1.00 0.00 H new ATOM 406 N ILE W 548 3.250 -1.880 0.088 1.00 0.00 N ATOM 407 CA ILE W 548 3.990 -3.121 0.101 1.00 0.00 C ATOM 408 C ILE W 548 3.476 -4.068 -0.974 1.00 0.00 C ATOM 409 O ILE W 548 2.304 -4.041 -1.338 1.00 0.00 O ATOM 410 CB ILE W 548 3.908 -3.789 1.489 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.604 -2.906 2.525 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.530 -5.178 1.469 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.683 -2.417 3.621 1.00 0.00 C ATOM 0 H ILE W 548 2.469 -1.847 0.743 1.00 0.00 H new ATOM 0 HA ILE W 548 5.034 -2.894 -0.112 1.00 0.00 H new ATOM 0 HB ILE W 548 2.858 -3.901 1.758 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.425 -3.465 2.974 1.00 0.00 H new ATOM 0 HG13 ILE W 548 5.043 -2.046 2.020 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.457 -5.624 2.461 1.00 0.00 H new ATOM 0 HG22 ILE W 548 4.000 -5.804 0.751 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.579 -5.103 1.181 1.00 0.00 H new ATOM 0 HD11 ILE W 548 4.245 -1.797 4.319 1.00 0.00 H new ATOM 0 HD12 ILE W 548 2.876 -1.830 3.183 1.00 0.00 H new ATOM 0 HD13 ILE W 548 3.263 -3.272 4.152 1.00 0.00 H new ATOM 425 N ASP W 549 4.377 -4.893 -1.477 1.00 0.00 N ATOM 426 CA ASP W 549 4.049 -5.861 -2.518 1.00 0.00 C ATOM 427 C ASP W 549 4.475 -7.267 -2.106 1.00 0.00 C ATOM 428 O ASP W 549 5.663 -7.539 -1.923 1.00 0.00 O ATOM 429 CB ASP W 549 4.730 -5.476 -3.831 1.00 0.00 C ATOM 430 CG ASP W 549 4.481 -6.487 -4.932 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.689 -7.427 -4.706 1.00 0.00 O ATOM 432 OD2 ASP W 549 5.076 -6.340 -6.020 1.00 0.00 O ATOM 0 H ASP W 549 5.353 -4.914 -1.180 1.00 0.00 H new ATOM 0 HA ASP W 549 2.968 -5.854 -2.660 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.369 -4.499 -4.151 1.00 0.00 H new ATOM 0 HB3 ASP W 549 5.803 -5.381 -3.666 1.00 0.00 H new ATOM 437 N HIS W 550 3.499 -8.157 -1.959 1.00 0.00 N ATOM 438 CA HIS W 550 3.773 -9.535 -1.565 1.00 0.00 C ATOM 439 C HIS W 550 4.206 -10.370 -2.764 1.00 0.00 C ATOM 440 O HIS W 550 4.974 -11.323 -2.624 1.00 0.00 O ATOM 441 CB HIS W 550 2.535 -10.156 -0.918 1.00 0.00 C ATOM 442 CG HIS W 550 2.033 -9.392 0.268 1.00 0.00 C ATOM 443 ND1 HIS W 550 1.521 -10.032 1.369 1.00 0.00 N ATOM 444 CD2 HIS W 550 1.987 -8.053 0.473 1.00 0.00 C ATOM 445 CE1 HIS W 550 1.178 -9.078 2.215 1.00 0.00 C ATOM 446 NE2 HIS W 550 1.441 -7.861 1.716 1.00 0.00 N ATOM 0 H HIS W 550 2.511 -7.949 -2.107 1.00 0.00 H new ATOM 0 HA HIS W 550 4.588 -9.524 -0.841 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.740 -10.221 -1.661 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.768 -11.176 -0.611 1.00 0.00 H new ATOM 0 HD1 HIS W 550 1.425 -11.038 1.506 1.00 0.00 H new ATOM 0 HD2 HIS W 550 2.317 -7.285 -0.211 1.00 0.00 H new ATOM 0 HE1 HIS W 550 0.741 -9.255 3.186 1.00 0.00 H new ATOM 454 N ALA W 551 3.711 -10.009 -3.944 1.00 0.00 N ATOM 455 CA ALA W 551 4.050 -10.727 -5.168 1.00 0.00 C ATOM 456 C ALA W 551 5.557 -10.927 -5.289 1.00 0.00 C ATOM 457 O ALA W 551 6.020 -11.942 -5.810 1.00 0.00 O ATOM 458 CB ALA W 551 3.517 -9.983 -6.382 1.00 0.00 C ATOM 0 H ALA W 551 3.074 -9.224 -4.078 1.00 0.00 H new ATOM 0 HA ALA W 551 3.581 -11.710 -5.123 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.778 -10.531 -7.288 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.433 -9.897 -6.309 1.00 0.00 H new ATOM 0 HB3 ALA W 551 3.958 -8.987 -6.421 1.00 0.00 H new ATOM 464 N SER W 552 6.316 -9.952 -4.801 1.00 0.00 N ATOM 465 CA SER W 552 7.772 -10.019 -4.852 1.00 0.00 C ATOM 466 C SER W 552 8.402 -9.613 -3.521 1.00 0.00 C ATOM 467 O SER W 552 9.623 -9.484 -3.422 1.00 0.00 O ATOM 468 CB SER W 552 8.301 -9.119 -5.968 1.00 0.00 C ATOM 469 OG SER W 552 9.186 -9.827 -6.820 1.00 0.00 O ATOM 0 H SER W 552 5.948 -9.106 -4.366 1.00 0.00 H new ATOM 0 HA SER W 552 8.047 -11.054 -5.054 1.00 0.00 H new ATOM 0 HB2 SER W 552 7.466 -8.728 -6.550 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.817 -8.262 -5.534 1.00 0.00 H new ATOM 0 HG SER W 552 9.509 -9.229 -7.526 1.00 0.00 H new ATOM 475 N ARG W 553 7.574 -9.412 -2.499 1.00 0.00 N ATOM 476 CA ARG W 553 8.072 -9.023 -1.186 1.00 0.00 C ATOM 477 C ARG W 553 8.849 -7.713 -1.260 1.00 0.00 C ATOM 478 O ARG W 553 10.040 -7.672 -0.950 1.00 0.00 O ATOM 479 CB ARG W 553 8.970 -10.123 -0.616 1.00 0.00 C ATOM 480 CG ARG W 553 8.218 -11.385 -0.230 1.00 0.00 C ATOM 481 CD ARG W 553 7.377 -11.170 1.017 1.00 0.00 C ATOM 482 NE ARG W 553 7.159 -12.413 1.750 1.00 0.00 N ATOM 483 CZ ARG W 553 8.127 -13.081 2.371 1.00 0.00 C ATOM 484 NH1 ARG W 553 9.370 -12.620 2.355 1.00 0.00 N ATOM 485 NH2 ARG W 553 7.850 -14.210 3.010 1.00 0.00 N ATOM 0 H ARG W 553 6.560 -9.512 -2.556 1.00 0.00 H new ATOM 0 HA ARG W 553 7.214 -8.879 -0.530 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.732 -10.376 -1.353 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.490 -9.738 0.261 1.00 0.00 H new ATOM 0 HG2 ARG W 553 7.576 -11.694 -1.055 1.00 0.00 H new ATOM 0 HG3 ARG W 553 8.927 -12.194 -0.057 1.00 0.00 H new ATOM 0 HD2 ARG W 553 7.870 -10.447 1.667 1.00 0.00 H new ATOM 0 HD3 ARG W 553 6.415 -10.741 0.736 1.00 0.00 H new ATOM 0 HE ARG W 553 6.212 -12.790 1.788 1.00 0.00 H new ATOM 0 HH11 ARG W 553 9.586 -11.751 1.866 1.00 0.00 H new ATOM 0 HH12 ARG W 553 10.111 -13.134 2.832 1.00 0.00 H new ATOM 0 HH21 ARG W 553 6.894 -14.566 3.025 1.00 0.00 H new ATOM 0 HH22 ARG W 553 8.593 -14.722 3.486 1.00 0.00 H new ATOM 499 N ARG W 554 8.178 -6.640 -1.674 1.00 0.00 N ATOM 500 CA ARG W 554 8.828 -5.340 -1.783 1.00 0.00 C ATOM 501 C ARG W 554 7.876 -4.210 -1.416 1.00 0.00 C ATOM 502 O ARG W 554 6.813 -4.442 -0.843 1.00 0.00 O ATOM 503 CB ARG W 554 9.356 -5.134 -3.202 1.00 0.00 C ATOM 504 CG ARG W 554 10.044 -6.360 -3.774 1.00 0.00 C ATOM 505 CD ARG W 554 10.463 -6.148 -5.220 1.00 0.00 C ATOM 506 NE ARG W 554 9.352 -5.697 -6.056 1.00 0.00 N ATOM 507 CZ ARG W 554 9.011 -4.421 -6.221 1.00 0.00 C ATOM 508 NH1 ARG W 554 9.679 -3.459 -5.597 1.00 0.00 N ATOM 509 NH2 ARG W 554 7.995 -4.105 -7.013 1.00 0.00 N ATOM 0 H ARG W 554 7.193 -6.646 -1.937 1.00 0.00 H new ATOM 0 HA ARG W 554 9.661 -5.323 -1.080 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.527 -4.855 -3.853 1.00 0.00 H new ATOM 0 HB3 ARG W 554 10.057 -4.300 -3.203 1.00 0.00 H new ATOM 0 HG2 ARG W 554 10.921 -6.599 -3.172 1.00 0.00 H new ATOM 0 HG3 ARG W 554 9.372 -7.216 -3.712 1.00 0.00 H new ATOM 0 HD2 ARG W 554 11.267 -5.413 -5.260 1.00 0.00 H new ATOM 0 HD3 ARG W 554 10.863 -7.079 -5.621 1.00 0.00 H new ATOM 0 HE ARG W 554 8.803 -6.405 -6.544 1.00 0.00 H new ATOM 0 HH11 ARG W 554 10.460 -3.695 -4.985 1.00 0.00 H new ATOM 0 HH12 ARG W 554 9.411 -2.484 -5.729 1.00 0.00 H new ATOM 0 HH21 ARG W 554 7.476 -4.839 -7.495 1.00 0.00 H new ATOM 0 HH22 ARG W 554 7.732 -3.128 -7.140 1.00 0.00 H new ATOM 523 N THR W 555 8.269 -2.986 -1.751 1.00 0.00 N ATOM 524 CA THR W 555 7.456 -1.810 -1.462 1.00 0.00 C ATOM 525 C THR W 555 7.628 -0.753 -2.547 1.00 0.00 C ATOM 526 O THR W 555 8.355 -0.959 -3.519 1.00 0.00 O ATOM 527 CB THR W 555 7.821 -1.190 -0.099 1.00 0.00 C ATOM 528 OG1 THR W 555 9.213 -0.855 -0.071 1.00 0.00 O ATOM 529 CG2 THR W 555 7.504 -2.150 1.038 1.00 0.00 C ATOM 0 H THR W 555 9.149 -2.782 -2.225 1.00 0.00 H new ATOM 0 HA THR W 555 6.418 -2.141 -1.433 1.00 0.00 H new ATOM 0 HB THR W 555 7.226 -0.287 0.034 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.508 -0.761 0.859 1.00 0.00 H new ATOM 0 HG21 THR W 555 7.771 -1.689 1.989 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.439 -2.381 1.033 1.00 0.00 H new ATOM 0 HG23 THR W 555 8.075 -3.069 0.908 1.00 0.00 H new ATOM 537 N THR W 556 6.958 0.381 -2.373 1.00 0.00 N ATOM 538 CA THR W 556 7.042 1.473 -3.337 1.00 0.00 C ATOM 539 C THR W 556 6.257 2.691 -2.861 1.00 0.00 C ATOM 540 O THR W 556 5.420 2.595 -1.964 1.00 0.00 O ATOM 541 CB THR W 556 6.528 1.050 -4.733 1.00 0.00 C ATOM 542 OG1 THR W 556 6.063 2.195 -5.460 1.00 0.00 O ATOM 543 CG2 THR W 556 5.406 0.027 -4.623 1.00 0.00 C ATOM 0 H THR W 556 6.351 0.568 -1.575 1.00 0.00 H new ATOM 0 HA THR W 556 8.097 1.734 -3.419 1.00 0.00 H new ATOM 0 HB THR W 556 7.361 0.593 -5.267 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.742 1.914 -6.342 1.00 0.00 H new ATOM 0 HG21 THR W 556 5.067 -0.250 -5.621 1.00 0.00 H new ATOM 0 HG22 THR W 556 5.772 -0.860 -4.105 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.575 0.457 -4.064 1.00 0.00 H new ATOM 551 N TRP W 557 6.540 3.838 -3.470 1.00 0.00 N ATOM 552 CA TRP W 557 5.868 5.084 -3.115 1.00 0.00 C ATOM 553 C TRP W 557 4.589 5.283 -3.918 1.00 0.00 C ATOM 554 O TRP W 557 4.066 6.394 -3.989 1.00 0.00 O ATOM 555 CB TRP W 557 6.791 6.270 -3.369 1.00 0.00 C ATOM 556 CG TRP W 557 7.964 6.322 -2.448 1.00 0.00 C ATOM 557 CD1 TRP W 557 9.275 6.460 -2.795 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.930 6.235 -1.025 1.00 0.00 C ATOM 559 NE1 TRP W 557 10.062 6.464 -1.669 1.00 0.00 N ATOM 560 CE2 TRP W 557 9.256 6.328 -0.568 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.903 6.088 -0.093 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.582 6.277 0.784 1.00 0.00 C ATOM 563 CZ3 TRP W 557 7.226 6.040 1.250 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.556 6.134 1.677 1.00 0.00 C ATOM 0 H TRP W 557 7.232 3.931 -4.214 1.00 0.00 H new ATOM 0 HA TRP W 557 5.612 5.022 -2.057 1.00 0.00 H new ATOM 0 HB2 TRP W 557 7.149 6.227 -4.398 1.00 0.00 H new ATOM 0 HB3 TRP W 557 6.219 7.193 -3.268 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.641 6.553 -3.807 1.00 0.00 H new ATOM 0 HE1 TRP W 557 11.078 6.553 -1.654 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.875 6.013 -0.415 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.607 6.348 1.116 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.440 5.928 1.982 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.776 6.093 2.733 1.00 0.00 H new ATOM 575 N ILE W 558 4.095 4.221 -4.536 1.00 0.00 N ATOM 576 CA ILE W 558 2.891 4.325 -5.343 1.00 0.00 C ATOM 577 C ILE W 558 1.852 3.284 -4.948 1.00 0.00 C ATOM 578 O ILE W 558 2.188 2.151 -4.603 1.00 0.00 O ATOM 579 CB ILE W 558 3.225 4.182 -6.837 1.00 0.00 C ATOM 580 CG1 ILE W 558 4.433 5.066 -7.185 1.00 0.00 C ATOM 581 CG2 ILE W 558 2.014 4.535 -7.692 1.00 0.00 C ATOM 582 CD1 ILE W 558 4.091 6.529 -7.378 1.00 0.00 C ATOM 0 H ILE W 558 4.504 3.288 -4.495 1.00 0.00 H new ATOM 0 HA ILE W 558 2.468 5.313 -5.160 1.00 0.00 H new ATOM 0 HB ILE W 558 3.485 3.145 -7.049 1.00 0.00 H new ATOM 0 HG12 ILE W 558 5.175 4.979 -6.391 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.896 4.688 -8.097 1.00 0.00 H new ATOM 0 HG21 ILE W 558 2.269 4.428 -8.746 1.00 0.00 H new ATOM 0 HG22 ILE W 558 1.189 3.865 -7.449 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.716 5.565 -7.494 1.00 0.00 H new ATOM 0 HD11 ILE W 558 4.996 7.085 -7.621 1.00 0.00 H new ATOM 0 HD12 ILE W 558 3.373 6.631 -8.192 1.00 0.00 H new ATOM 0 HD13 ILE W 558 3.657 6.925 -6.460 1.00 0.00 H new ATOM 594 N ASP W 559 0.586 3.685 -4.995 1.00 0.00 N ATOM 595 CA ASP W 559 -0.514 2.801 -4.637 1.00 0.00 C ATOM 596 C ASP W 559 -1.155 2.187 -5.882 1.00 0.00 C ATOM 597 O ASP W 559 -1.799 2.891 -6.661 1.00 0.00 O ATOM 598 CB ASP W 559 -1.573 3.578 -3.851 1.00 0.00 C ATOM 599 CG ASP W 559 -0.970 4.449 -2.767 1.00 0.00 C ATOM 600 OD1 ASP W 559 0.267 4.417 -2.599 1.00 0.00 O ATOM 601 OD2 ASP W 559 -1.735 5.167 -2.089 1.00 0.00 O ATOM 0 H ASP W 559 0.297 4.621 -5.279 1.00 0.00 H new ATOM 0 HA ASP W 559 -0.113 1.997 -4.020 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.145 4.202 -4.538 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -2.274 2.876 -3.400 1.00 0.00 H new ATOM 606 N PRO W 560 -0.998 0.866 -6.094 1.00 0.00 N ATOM 607 CA PRO W 560 -1.581 0.194 -7.253 1.00 0.00 C ATOM 608 C PRO W 560 -3.064 0.513 -7.394 1.00 0.00 C ATOM 609 O PRO W 560 -3.586 0.627 -8.503 1.00 0.00 O ATOM 610 CB PRO W 560 -1.375 -1.302 -6.972 1.00 0.00 C ATOM 611 CG PRO W 560 -0.863 -1.399 -5.570 1.00 0.00 C ATOM 612 CD PRO W 560 -0.259 -0.066 -5.233 1.00 0.00 C ATOM 0 HA PRO W 560 -1.116 0.515 -8.185 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -2.310 -1.851 -7.083 1.00 0.00 H new ATOM 0 HB3 PRO W 560 -0.665 -1.736 -7.676 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.671 -1.642 -4.880 1.00 0.00 H new ATOM 0 HG3 PRO W 560 -0.120 -2.192 -5.484 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -0.383 0.177 -4.178 1.00 0.00 H new ATOM 0 HD3 PRO W 560 0.811 -0.045 -5.442 1.00 0.00 H new ATOM 620 N ARG W 561 -3.733 0.665 -6.257 1.00 0.00 N ATOM 621 CA ARG W 561 -5.158 0.984 -6.241 1.00 0.00 C ATOM 622 C ARG W 561 -5.442 2.226 -7.079 1.00 0.00 C ATOM 623 O ARG W 561 -6.527 2.373 -7.640 1.00 0.00 O ATOM 624 CB ARG W 561 -5.644 1.205 -4.806 1.00 0.00 C ATOM 625 CG ARG W 561 -4.609 1.856 -3.900 1.00 0.00 C ATOM 626 CD ARG W 561 -5.219 2.963 -3.059 1.00 0.00 C ATOM 627 NE ARG W 561 -5.446 2.540 -1.679 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.547 3.382 -0.655 1.00 0.00 C ATOM 629 NH1 ARG W 561 -5.458 4.690 -0.855 1.00 0.00 N ATOM 630 NH2 ARG W 561 -5.743 2.916 0.570 1.00 0.00 N ATOM 0 H ARG W 561 -3.312 0.573 -5.333 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.697 0.139 -6.671 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.538 1.828 -4.827 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.935 0.245 -4.379 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -4.171 1.102 -3.247 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -3.799 2.263 -4.506 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -4.559 3.831 -3.068 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -6.164 3.276 -3.502 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.532 1.541 -1.490 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -5.312 5.053 -1.797 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -5.536 5.333 -0.067 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -5.816 1.911 0.728 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -5.820 3.562 1.355 1.00 0.00 H new ATOM 644 N ASN W 562 -4.459 3.119 -7.158 1.00 0.00 N ATOM 645 CA ASN W 562 -4.606 4.351 -7.927 1.00 0.00 C ATOM 646 C ASN W 562 -3.416 4.554 -8.860 1.00 0.00 C ATOM 647 O ASN W 562 -3.555 4.497 -10.081 1.00 0.00 O ATOM 648 CB ASN W 562 -4.744 5.556 -6.991 1.00 0.00 C ATOM 649 CG ASN W 562 -5.547 5.236 -5.745 1.00 0.00 C ATOM 650 OD1 ASN W 562 -5.006 5.591 -4.586 1.00 0.00 O flip ATOM 651 ND2 ASN W 562 -6.642 4.680 -5.824 1.00 0.00 N flip ATOM 0 H ASN W 562 -3.554 3.013 -6.700 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.511 4.265 -8.529 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -3.752 5.902 -6.701 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -5.223 6.375 -7.527 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -7.020 4.425 -6.736 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -7.172 4.474 -4.977 1.00 0.00 H new ATOM 658 N GLY W 563 -2.247 4.794 -8.275 1.00 0.00 N ATOM 659 CA GLY W 563 -1.050 5.003 -9.069 1.00 0.00 C ATOM 660 C GLY W 563 -0.467 6.390 -8.884 1.00 0.00 C ATOM 661 O GLY W 563 -0.168 7.079 -9.860 1.00 0.00 O ATOM 0 H GLY W 563 -2.107 4.847 -7.266 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.302 4.258 -8.796 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.285 4.848 -10.122 1.00 0.00 H new ATOM 727 N GLY P 228 13.655 7.356 1.421 1.00 0.00 N ATOM 728 CA GLY P 228 13.521 6.601 2.653 1.00 0.00 C ATOM 729 C GLY P 228 12.382 5.601 2.600 1.00 0.00 C ATOM 730 O GLY P 228 11.458 5.663 3.408 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.454 6.074 2.856 1.00 0.00 H new ATOM 0 HA3 GLY P 228 13.357 7.290 3.482 1.00 0.00 H new ATOM 734 N LEU P 229 12.453 4.678 1.645 1.00 0.00 N ATOM 735 CA LEU P 229 11.423 3.655 1.485 1.00 0.00 C ATOM 736 C LEU P 229 11.887 2.320 2.066 1.00 0.00 C ATOM 737 O LEU P 229 12.699 1.623 1.458 1.00 0.00 O ATOM 738 CB LEU P 229 11.074 3.479 0.005 1.00 0.00 C ATOM 739 CG LEU P 229 9.982 2.450 -0.286 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.624 3.126 -0.391 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.299 1.685 -1.563 1.00 0.00 C ATOM 0 H LEU P 229 13.214 4.617 0.969 1.00 0.00 H new ATOM 0 HA LEU P 229 10.536 3.982 2.027 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.759 4.443 -0.395 1.00 0.00 H new ATOM 0 HB3 LEU P 229 11.977 3.190 -0.533 1.00 0.00 H new ATOM 0 HG LEU P 229 9.948 1.741 0.541 1.00 0.00 H new ATOM 0 HD11 LEU P 229 7.860 2.377 -0.598 1.00 0.00 H new ATOM 0 HD12 LEU P 229 8.394 3.628 0.549 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.643 3.858 -1.199 1.00 0.00 H new ATOM 0 HD21 LEU P 229 9.512 0.956 -1.756 1.00 0.00 H new ATOM 0 HD22 LEU P 229 10.361 2.382 -2.399 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.252 1.168 -1.450 1.00 0.00 H new ATOM 753 N PRO P 230 11.378 1.943 3.253 1.00 0.00 N ATOM 754 CA PRO P 230 11.749 0.686 3.910 1.00 0.00 C ATOM 755 C PRO P 230 11.201 -0.528 3.169 1.00 0.00 C ATOM 756 O PRO P 230 9.994 -0.765 3.151 1.00 0.00 O ATOM 757 CB PRO P 230 11.110 0.793 5.305 1.00 0.00 C ATOM 758 CG PRO P 230 10.691 2.219 5.444 1.00 0.00 C ATOM 759 CD PRO P 230 10.410 2.701 4.053 1.00 0.00 C ATOM 0 HA PRO P 230 12.830 0.549 3.939 1.00 0.00 H new ATOM 0 HB2 PRO P 230 10.256 0.122 5.398 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.820 0.515 6.084 1.00 0.00 H new ATOM 0 HG2 PRO P 230 9.806 2.307 6.074 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.476 2.813 5.912 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.383 2.494 3.751 1.00 0.00 H new ATOM 0 HD3 PRO P 230 10.559 3.777 3.958 1.00 0.00 H new ATOM 767 N SER P 231 12.099 -1.292 2.554 1.00 0.00 N ATOM 768 CA SER P 231 11.705 -2.482 1.806 1.00 0.00 C ATOM 769 C SER P 231 10.776 -3.366 2.632 1.00 0.00 C ATOM 770 O SER P 231 10.771 -3.304 3.860 1.00 0.00 O ATOM 771 CB SER P 231 12.943 -3.275 1.384 1.00 0.00 C ATOM 772 OG SER P 231 13.810 -3.493 2.483 1.00 0.00 O ATOM 0 H SER P 231 13.102 -1.109 2.559 1.00 0.00 H new ATOM 0 HA SER P 231 11.167 -2.158 0.915 1.00 0.00 H new ATOM 0 HB2 SER P 231 12.638 -4.233 0.962 1.00 0.00 H new ATOM 0 HB3 SER P 231 13.474 -2.735 0.600 1.00 0.00 H new ATOM 0 HG SER P 231 14.592 -4.003 2.186 1.00 0.00 H new