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 21:sc= 0.901 USER MOD Set 1.2: W 550 HIS : no HE2:sc= -0.897 X(o=0.004,f=0.19) USER MOD Single : P 231 SER OG : rot 180:sc= 0 USER MOD Single : W 537 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : W 538 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : W 542 ASN : amide:sc= 0.0971 X(o=0.097,f=-0.22) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0311 USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot -170:sc= -3.18 USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.2 USER MOD Single : W 562 ASN : amide:sc= -2.99 K(o=-3,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.438 -2.757 -0.957 1.00 0.00 N ATOM 128 CA LEU W 531 -5.131 -3.209 -1.416 1.00 0.00 C ATOM 129 C LEU W 531 -5.283 -4.441 -2.308 1.00 0.00 C ATOM 130 O LEU W 531 -5.907 -5.425 -1.910 1.00 0.00 O ATOM 131 CB LEU W 531 -4.235 -3.532 -0.218 1.00 0.00 C ATOM 132 CG LEU W 531 -4.207 -2.458 0.870 1.00 0.00 C ATOM 133 CD1 LEU W 531 -4.144 -3.094 2.250 1.00 0.00 C ATOM 134 CD2 LEU W 531 -3.029 -1.519 0.660 1.00 0.00 C ATOM 0 HA LEU W 531 -4.667 -2.411 -1.996 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -4.569 -4.470 0.226 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -3.218 -3.693 -0.576 1.00 0.00 H new ATOM 0 HG LEU W 531 -5.127 -1.877 0.803 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -4.125 -2.313 3.010 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -5.020 -3.725 2.400 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -3.242 -3.701 2.330 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -3.024 -0.761 1.443 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -2.100 -2.087 0.699 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -3.118 -1.035 -0.313 1.00 0.00 H new ATOM 146 N PRO W 532 -4.729 -4.400 -3.534 1.00 0.00 N ATOM 147 CA PRO W 532 -4.819 -5.516 -4.486 1.00 0.00 C ATOM 148 C PRO W 532 -4.480 -6.868 -3.853 1.00 0.00 C ATOM 149 O PRO W 532 -4.190 -6.952 -2.660 1.00 0.00 O ATOM 150 CB PRO W 532 -3.802 -5.125 -5.561 1.00 0.00 C ATOM 151 CG PRO W 532 -3.804 -3.640 -5.537 1.00 0.00 C ATOM 152 CD PRO W 532 -3.981 -3.260 -4.095 1.00 0.00 C ATOM 0 HA PRO W 532 -5.830 -5.656 -4.869 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.813 -5.526 -5.339 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -4.089 -5.508 -6.540 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.872 -3.240 -5.936 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.611 -3.239 -6.150 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -3.022 -3.122 -3.595 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.533 -2.326 -3.990 1.00 0.00 H new ATOM 160 N PRO W 533 -4.530 -7.953 -4.648 1.00 0.00 N ATOM 161 CA PRO W 533 -4.253 -9.313 -4.179 1.00 0.00 C ATOM 162 C PRO W 533 -3.148 -9.422 -3.149 1.00 0.00 C ATOM 163 O PRO W 533 -3.348 -9.950 -2.056 1.00 0.00 O ATOM 164 CB PRO W 533 -3.840 -10.011 -5.462 1.00 0.00 C ATOM 165 CG PRO W 533 -4.706 -9.392 -6.500 1.00 0.00 C ATOM 166 CD PRO W 533 -4.881 -7.952 -6.086 1.00 0.00 C ATOM 0 HA PRO W 533 -5.116 -9.734 -3.663 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -2.783 -9.856 -5.679 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -3.998 -11.088 -5.400 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -4.246 -9.462 -7.486 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -5.668 -9.901 -6.561 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -4.230 -7.290 -6.656 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.903 -7.611 -6.248 1.00 0.00 H new ATOM 174 N ARG W 534 -1.983 -8.950 -3.516 1.00 0.00 N ATOM 175 CA ARG W 534 -0.825 -9.020 -2.638 1.00 0.00 C ATOM 176 C ARG W 534 -0.245 -7.642 -2.395 1.00 0.00 C ATOM 177 O ARG W 534 0.831 -7.314 -2.894 1.00 0.00 O ATOM 178 CB ARG W 534 0.234 -9.942 -3.241 1.00 0.00 C ATOM 179 CG ARG W 534 -0.121 -11.414 -3.138 1.00 0.00 C ATOM 180 CD ARG W 534 0.119 -11.945 -1.734 1.00 0.00 C ATOM 181 NE ARG W 534 -0.843 -12.979 -1.365 1.00 0.00 N ATOM 182 CZ ARG W 534 -0.682 -13.798 -0.330 1.00 0.00 C ATOM 183 NH1 ARG W 534 0.399 -13.701 0.432 1.00 0.00 N ATOM 184 NH2 ARG W 534 -1.601 -14.713 -0.057 1.00 0.00 N ATOM 0 H ARG W 534 -1.804 -8.510 -4.419 1.00 0.00 H new ATOM 0 HA ARG W 534 -1.146 -9.426 -1.679 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.377 -9.683 -4.290 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.185 -9.769 -2.738 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.167 -11.557 -3.409 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.474 -11.984 -3.851 1.00 0.00 H new ATOM 0 HD2 ARG W 534 1.129 -12.350 -1.668 1.00 0.00 H new ATOM 0 HD3 ARG W 534 0.058 -11.123 -1.021 1.00 0.00 H new ATOM 0 HE ARG W 534 -1.685 -13.079 -1.932 1.00 0.00 H new ATOM 0 HH11 ARG W 534 1.108 -12.998 0.224 1.00 0.00 H new ATOM 0 HH12 ARG W 534 0.522 -14.330 1.226 1.00 0.00 H new ATOM 0 HH21 ARG W 534 -2.434 -14.790 -0.641 1.00 0.00 H new ATOM 0 HH22 ARG W 534 -1.476 -15.340 0.737 1.00 0.00 H new ATOM 198 N TRP W 535 -0.965 -6.834 -1.633 1.00 0.00 N ATOM 199 CA TRP W 535 -0.508 -5.489 -1.344 1.00 0.00 C ATOM 200 C TRP W 535 -1.003 -4.982 0.004 1.00 0.00 C ATOM 201 O TRP W 535 -1.947 -5.520 0.584 1.00 0.00 O ATOM 202 CB TRP W 535 -0.950 -4.549 -2.456 1.00 0.00 C ATOM 203 CG TRP W 535 -0.086 -4.653 -3.669 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.259 -5.493 -4.731 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.096 -3.899 -3.938 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.742 -5.300 -5.650 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.588 -4.323 -5.186 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.785 -2.900 -3.247 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.738 -3.782 -5.755 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.926 -2.363 -3.812 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.392 -2.805 -5.056 1.00 0.00 C ATOM 0 H TRP W 535 -1.858 -7.084 -1.209 1.00 0.00 H new ATOM 0 HA TRP W 535 0.580 -5.516 -1.291 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.981 -4.773 -2.728 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.933 -3.523 -2.088 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.065 -6.205 -4.833 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.841 -5.800 -6.533 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.432 -2.553 -2.287 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 3.101 -4.122 -6.714 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.467 -1.590 -3.286 1.00 0.00 H new ATOM 0 HH2 TRP W 535 4.286 -2.365 -5.472 1.00 0.00 H new ATOM 222 N SER W 536 -0.343 -3.937 0.487 1.00 0.00 N ATOM 223 CA SER W 536 -0.676 -3.320 1.763 1.00 0.00 C ATOM 224 C SER W 536 -0.057 -1.928 1.838 1.00 0.00 C ATOM 225 O SER W 536 0.481 -1.434 0.847 1.00 0.00 O ATOM 226 CB SER W 536 -0.164 -4.189 2.914 1.00 0.00 C ATOM 227 OG SER W 536 -0.997 -5.317 3.113 1.00 0.00 O ATOM 0 H SER W 536 0.439 -3.494 0.004 1.00 0.00 H new ATOM 0 HA SER W 536 -1.759 -3.232 1.847 1.00 0.00 H new ATOM 0 HB2 SER W 536 0.853 -4.518 2.701 1.00 0.00 H new ATOM 0 HB3 SER W 536 -0.123 -3.598 3.829 1.00 0.00 H new ATOM 0 HG SER W 536 -1.516 -5.488 2.299 1.00 0.00 H new ATOM 233 N MET W 537 -0.123 -1.296 3.004 1.00 0.00 N ATOM 234 CA MET W 537 0.450 0.035 3.165 1.00 0.00 C ATOM 235 C MET W 537 0.816 0.315 4.617 1.00 0.00 C ATOM 236 O MET W 537 0.074 -0.028 5.537 1.00 0.00 O ATOM 237 CB MET W 537 -0.511 1.110 2.649 1.00 0.00 C ATOM 238 CG MET W 537 -1.980 0.732 2.741 1.00 0.00 C ATOM 239 SD MET W 537 -2.983 2.024 3.500 1.00 0.00 S ATOM 240 CE MET W 537 -4.388 1.071 4.072 1.00 0.00 C ATOM 0 H MET W 537 -0.562 -1.678 3.842 1.00 0.00 H new ATOM 0 HA MET W 537 1.364 0.067 2.572 1.00 0.00 H new ATOM 0 HB2 MET W 537 -0.348 2.028 3.214 1.00 0.00 H new ATOM 0 HB3 MET W 537 -0.269 1.329 1.609 1.00 0.00 H new ATOM 0 HG2 MET W 537 -2.361 0.522 1.741 1.00 0.00 H new ATOM 0 HG3 MET W 537 -2.079 -0.187 3.319 1.00 0.00 H new ATOM 0 HE1 MET W 537 -5.100 1.733 4.565 1.00 0.00 H new ATOM 0 HE2 MET W 537 -4.870 0.588 3.222 1.00 0.00 H new ATOM 0 HE3 MET W 537 -4.050 0.312 4.777 1.00 0.00 H new ATOM 250 N GLN W 538 1.971 0.943 4.807 1.00 0.00 N ATOM 251 CA GLN W 538 2.456 1.282 6.138 1.00 0.00 C ATOM 252 C GLN W 538 3.234 2.593 6.106 1.00 0.00 C ATOM 253 O GLN W 538 3.855 2.932 5.099 1.00 0.00 O ATOM 254 CB GLN W 538 3.343 0.161 6.681 1.00 0.00 C ATOM 255 CG GLN W 538 2.954 -0.298 8.076 1.00 0.00 C ATOM 256 CD GLN W 538 3.677 -1.562 8.497 1.00 0.00 C ATOM 257 OE1 GLN W 538 3.283 -2.668 8.129 1.00 0.00 O ATOM 258 NE2 GLN W 538 4.740 -1.402 9.275 1.00 0.00 N ATOM 0 H GLN W 538 2.592 1.229 4.050 1.00 0.00 H new ATOM 0 HA GLN W 538 1.596 1.402 6.796 1.00 0.00 H new ATOM 0 HB2 GLN W 538 3.297 -0.690 6.001 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.378 0.502 6.695 1.00 0.00 H new ATOM 0 HG2 GLN W 538 3.173 0.496 8.790 1.00 0.00 H new ATOM 0 HG3 GLN W 538 1.878 -0.470 8.111 1.00 0.00 H new ATOM 0 HE21 GLN W 538 5.030 -0.465 9.555 1.00 0.00 H new ATOM 0 HE22 GLN W 538 5.267 -2.216 9.593 1.00 0.00 H new ATOM 267 N VAL W 539 3.195 3.329 7.212 1.00 0.00 N ATOM 268 CA VAL W 539 3.897 4.603 7.302 1.00 0.00 C ATOM 269 C VAL W 539 5.383 4.393 7.570 1.00 0.00 C ATOM 270 O VAL W 539 5.765 3.550 8.383 1.00 0.00 O ATOM 271 CB VAL W 539 3.308 5.494 8.411 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.903 6.892 8.345 1.00 0.00 C ATOM 273 CG2 VAL W 539 1.790 5.547 8.305 1.00 0.00 C ATOM 0 H VAL W 539 2.686 3.066 8.056 1.00 0.00 H new ATOM 0 HA VAL W 539 3.770 5.102 6.341 1.00 0.00 H new ATOM 0 HB VAL W 539 3.567 5.059 9.376 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.475 7.507 9.136 1.00 0.00 H new ATOM 0 HG12 VAL W 539 4.984 6.834 8.475 1.00 0.00 H new ATOM 0 HG13 VAL W 539 3.678 7.338 7.376 1.00 0.00 H new ATOM 0 HG21 VAL W 539 1.392 6.181 9.097 1.00 0.00 H new ATOM 0 HG22 VAL W 539 1.507 5.957 7.335 1.00 0.00 H new ATOM 0 HG23 VAL W 539 1.383 4.541 8.407 1.00 0.00 H new ATOM 283 N ALA W 540 6.219 5.162 6.880 1.00 0.00 N ATOM 284 CA ALA W 540 7.664 5.058 7.041 1.00 0.00 C ATOM 285 C ALA W 540 8.234 6.288 7.743 1.00 0.00 C ATOM 286 O ALA W 540 7.533 7.279 7.946 1.00 0.00 O ATOM 287 CB ALA W 540 8.331 4.869 5.687 1.00 0.00 C ATOM 0 H ALA W 540 5.920 5.864 6.204 1.00 0.00 H new ATOM 0 HA ALA W 540 7.871 4.189 7.665 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.410 4.793 5.820 1.00 0.00 H new ATOM 0 HB2 ALA W 540 7.958 3.957 5.222 1.00 0.00 H new ATOM 0 HB3 ALA W 540 8.104 5.722 5.047 1.00 0.00 H new ATOM 293 N PRO W 541 9.523 6.241 8.122 1.00 0.00 N ATOM 294 CA PRO W 541 10.188 7.355 8.800 1.00 0.00 C ATOM 295 C PRO W 541 10.475 8.514 7.851 1.00 0.00 C ATOM 296 O PRO W 541 10.621 9.659 8.278 1.00 0.00 O ATOM 297 CB PRO W 541 11.495 6.736 9.298 1.00 0.00 C ATOM 298 CG PRO W 541 11.774 5.627 8.344 1.00 0.00 C ATOM 299 CD PRO W 541 10.434 5.096 7.913 1.00 0.00 C ATOM 0 HA PRO W 541 9.573 7.779 9.594 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.303 7.467 9.303 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.394 6.365 10.318 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.345 5.985 7.487 1.00 0.00 H new ATOM 0 HG3 PRO W 541 12.368 4.846 8.818 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.445 4.778 6.871 1.00 0.00 H new ATOM 0 HD3 PRO W 541 10.135 4.232 8.507 1.00 0.00 H new ATOM 307 N ASN W 542 10.550 8.205 6.560 1.00 0.00 N ATOM 308 CA ASN W 542 10.816 9.217 5.545 1.00 0.00 C ATOM 309 C ASN W 542 9.854 10.393 5.688 1.00 0.00 C ATOM 310 O ASN W 542 10.250 11.550 5.559 1.00 0.00 O ATOM 311 CB ASN W 542 10.695 8.610 4.147 1.00 0.00 C ATOM 312 CG ASN W 542 10.958 9.623 3.049 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.865 10.449 3.155 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.163 9.563 1.988 1.00 0.00 N ATOM 0 H ASN W 542 10.430 7.261 6.193 1.00 0.00 H new ATOM 0 HA ASN W 542 11.833 9.583 5.687 1.00 0.00 H new ATOM 0 HB2 ASN W 542 11.399 7.784 4.051 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.696 8.193 4.021 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.291 10.219 1.217 1.00 0.00 H new ATOM 0 HD22 ASN W 542 9.424 8.861 1.943 1.00 0.00 H new ATOM 321 N GLY W 543 8.589 10.085 5.956 1.00 0.00 N ATOM 322 CA GLY W 543 7.593 11.127 6.113 1.00 0.00 C ATOM 323 C GLY W 543 6.304 10.832 5.366 1.00 0.00 C ATOM 324 O GLY W 543 5.299 11.514 5.565 1.00 0.00 O ATOM 0 H GLY W 543 8.237 9.134 6.067 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.372 11.254 7.173 1.00 0.00 H new ATOM 0 HA3 GLY W 543 8.004 12.072 5.758 1.00 0.00 H new ATOM 328 N ARG W 544 6.327 9.819 4.504 1.00 0.00 N ATOM 329 CA ARG W 544 5.144 9.453 3.732 1.00 0.00 C ATOM 330 C ARG W 544 4.871 7.951 3.820 1.00 0.00 C ATOM 331 O ARG W 544 5.775 7.159 4.088 1.00 0.00 O ATOM 332 CB ARG W 544 5.307 9.894 2.269 1.00 0.00 C ATOM 333 CG ARG W 544 6.074 8.912 1.394 1.00 0.00 C ATOM 334 CD ARG W 544 6.379 9.493 0.021 1.00 0.00 C ATOM 335 NE ARG W 544 6.668 10.925 0.079 1.00 0.00 N ATOM 336 CZ ARG W 544 5.735 11.872 0.051 1.00 0.00 C ATOM 337 NH1 ARG W 544 4.450 11.545 -0.009 1.00 0.00 N ATOM 338 NH2 ARG W 544 6.086 13.149 0.091 1.00 0.00 N ATOM 0 H ARG W 544 7.147 9.240 4.323 1.00 0.00 H new ATOM 0 HA ARG W 544 4.284 9.971 4.158 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.318 10.050 1.838 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.819 10.856 2.248 1.00 0.00 H new ATOM 0 HG2 ARG W 544 7.006 8.638 1.887 1.00 0.00 H new ATOM 0 HG3 ARG W 544 5.493 7.997 1.280 1.00 0.00 H new ATOM 0 HD2 ARG W 544 7.231 8.969 -0.412 1.00 0.00 H new ATOM 0 HD3 ARG W 544 5.530 9.322 -0.641 1.00 0.00 H new ATOM 0 HE ARG W 544 7.644 11.215 0.145 1.00 0.00 H new ATOM 0 HH11 ARG W 544 4.174 10.563 -0.034 1.00 0.00 H new ATOM 0 HH12 ARG W 544 3.738 12.275 -0.030 1.00 0.00 H new ATOM 0 HH21 ARG W 544 7.072 13.406 0.143 1.00 0.00 H new ATOM 0 HH22 ARG W 544 5.370 13.876 0.070 1.00 0.00 H new ATOM 352 N THR W 545 3.619 7.569 3.589 1.00 0.00 N ATOM 353 CA THR W 545 3.228 6.166 3.638 1.00 0.00 C ATOM 354 C THR W 545 3.612 5.445 2.355 1.00 0.00 C ATOM 355 O THR W 545 3.596 6.029 1.272 1.00 0.00 O ATOM 356 CB THR W 545 1.715 6.001 3.854 1.00 0.00 C ATOM 357 OG1 THR W 545 1.002 7.007 3.124 1.00 0.00 O ATOM 358 CG2 THR W 545 1.363 6.091 5.330 1.00 0.00 C ATOM 0 H THR W 545 2.859 8.211 3.366 1.00 0.00 H new ATOM 0 HA THR W 545 3.760 5.729 4.483 1.00 0.00 H new ATOM 0 HB THR W 545 1.426 5.015 3.490 1.00 0.00 H new ATOM 0 HG1 THR W 545 0.039 6.893 3.266 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.287 5.971 5.455 1.00 0.00 H new ATOM 0 HG22 THR W 545 1.882 5.304 5.876 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.667 7.063 5.718 1.00 0.00 H new ATOM 366 N PHE W 546 3.954 4.169 2.482 1.00 0.00 N ATOM 367 CA PHE W 546 4.339 3.370 1.331 1.00 0.00 C ATOM 368 C PHE W 546 3.506 2.095 1.250 1.00 0.00 C ATOM 369 O PHE W 546 3.018 1.596 2.264 1.00 0.00 O ATOM 370 CB PHE W 546 5.820 3.017 1.413 1.00 0.00 C ATOM 371 CG PHE W 546 6.208 2.367 2.710 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.282 3.109 3.879 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.495 1.013 2.762 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.636 2.510 5.074 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.849 0.410 3.953 1.00 0.00 C ATOM 376 CZ PHE W 546 6.920 1.160 5.110 1.00 0.00 C ATOM 0 H PHE W 546 3.972 3.668 3.370 1.00 0.00 H new ATOM 0 HA PHE W 546 4.157 3.958 0.431 1.00 0.00 H new ATOM 0 HB2 PHE W 546 6.072 2.348 0.590 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.410 3.924 1.279 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.061 4.166 3.856 1.00 0.00 H new ATOM 0 HD2 PHE W 546 6.441 0.421 1.860 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.690 3.098 5.978 1.00 0.00 H new ATOM 0 HE2 PHE W 546 7.070 -0.647 3.979 1.00 0.00 H new ATOM 0 HZ PHE W 546 7.198 0.691 6.042 1.00 0.00 H new ATOM 386 N PHE W 547 3.349 1.568 0.039 1.00 0.00 N ATOM 387 CA PHE W 547 2.578 0.348 -0.166 1.00 0.00 C ATOM 388 C PHE W 547 3.483 -0.876 -0.156 1.00 0.00 C ATOM 389 O PHE W 547 4.523 -0.900 -0.814 1.00 0.00 O ATOM 390 CB PHE W 547 1.809 0.416 -1.486 1.00 0.00 C ATOM 391 CG PHE W 547 0.358 0.759 -1.312 1.00 0.00 C ATOM 392 CD1 PHE W 547 -0.016 1.952 -0.714 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.631 -0.110 -1.741 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.349 2.272 -0.548 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.967 0.204 -1.577 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.327 1.397 -0.980 1.00 0.00 C ATOM 0 H PHE W 547 3.745 1.966 -0.813 1.00 0.00 H new ATOM 0 HA PHE W 547 1.866 0.259 0.655 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.276 1.159 -2.132 1.00 0.00 H new ATOM 0 HB3 PHE W 547 1.889 -0.544 -1.995 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.744 2.640 -0.374 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.355 -1.044 -2.209 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.627 3.205 -0.081 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.729 -0.483 -1.915 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.370 1.645 -0.851 1.00 0.00 H new ATOM 406 N ILE W 548 3.079 -1.891 0.597 1.00 0.00 N ATOM 407 CA ILE W 548 3.846 -3.122 0.700 1.00 0.00 C ATOM 408 C ILE W 548 3.428 -4.115 -0.378 1.00 0.00 C ATOM 409 O ILE W 548 2.243 -4.386 -0.558 1.00 0.00 O ATOM 410 CB ILE W 548 3.674 -3.769 2.089 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.182 -2.819 3.172 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.405 -5.103 2.162 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.075 -2.137 3.946 1.00 0.00 C ATOM 0 H ILE W 548 2.220 -1.884 1.147 1.00 0.00 H new ATOM 0 HA ILE W 548 4.896 -2.864 0.559 1.00 0.00 H new ATOM 0 HB ILE W 548 2.613 -3.959 2.254 1.00 0.00 H new ATOM 0 HG12 ILE W 548 4.810 -3.376 3.867 1.00 0.00 H new ATOM 0 HG13 ILE W 548 4.813 -2.059 2.711 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.268 -5.539 3.152 1.00 0.00 H new ATOM 0 HG22 ILE W 548 4.003 -5.780 1.408 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.468 -4.946 1.978 1.00 0.00 H new ATOM 0 HD11 ILE W 548 3.509 -1.478 4.698 1.00 0.00 H new ATOM 0 HD12 ILE W 548 2.460 -1.552 3.262 1.00 0.00 H new ATOM 0 HD13 ILE W 548 2.457 -2.889 4.437 1.00 0.00 H new ATOM 425 N ASP W 549 4.410 -4.657 -1.090 1.00 0.00 N ATOM 426 CA ASP W 549 4.143 -5.623 -2.148 1.00 0.00 C ATOM 427 C ASP W 549 4.558 -7.026 -1.717 1.00 0.00 C ATOM 428 O ASP W 549 5.747 -7.322 -1.594 1.00 0.00 O ATOM 429 CB ASP W 549 4.883 -5.226 -3.426 1.00 0.00 C ATOM 430 CG ASP W 549 4.355 -5.951 -4.649 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.209 -6.445 -4.596 1.00 0.00 O ATOM 432 OD2 ASP W 549 5.085 -6.023 -5.659 1.00 0.00 O ATOM 0 H ASP W 549 5.398 -4.443 -0.953 1.00 0.00 H new ATOM 0 HA ASP W 549 3.071 -5.626 -2.345 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.791 -4.150 -3.577 1.00 0.00 H new ATOM 0 HB3 ASP W 549 5.945 -5.442 -3.310 1.00 0.00 H new ATOM 437 N HIS W 550 3.571 -7.887 -1.487 1.00 0.00 N ATOM 438 CA HIS W 550 3.835 -9.259 -1.068 1.00 0.00 C ATOM 439 C HIS W 550 4.096 -10.157 -2.272 1.00 0.00 C ATOM 440 O HIS W 550 4.768 -11.182 -2.160 1.00 0.00 O ATOM 441 CB HIS W 550 2.657 -9.803 -0.257 1.00 0.00 C ATOM 442 CG HIS W 550 2.285 -8.942 0.910 1.00 0.00 C ATOM 443 ND1 HIS W 550 2.290 -9.432 2.192 1.00 0.00 N ATOM 444 CD2 HIS W 550 1.905 -7.641 0.935 1.00 0.00 C ATOM 445 CE1 HIS W 550 1.918 -8.429 2.965 1.00 0.00 C ATOM 446 NE2 HIS W 550 1.673 -7.321 2.249 1.00 0.00 N ATOM 0 H HIS W 550 2.582 -7.659 -1.584 1.00 0.00 H new ATOM 0 HA HIS W 550 4.727 -9.254 -0.442 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.792 -9.906 -0.912 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.905 -10.802 0.103 1.00 0.00 H new ATOM 0 HD1 HIS W 550 2.532 -10.378 2.487 1.00 0.00 H new ATOM 0 HD2 HIS W 550 1.804 -6.983 0.084 1.00 0.00 H new ATOM 0 HE1 HIS W 550 1.823 -8.492 4.039 1.00 0.00 H new ATOM 454 N ALA W 551 3.563 -9.765 -3.425 1.00 0.00 N ATOM 455 CA ALA W 551 3.743 -10.536 -4.648 1.00 0.00 C ATOM 456 C ALA W 551 5.222 -10.736 -4.955 1.00 0.00 C ATOM 457 O ALA W 551 5.645 -11.824 -5.349 1.00 0.00 O ATOM 458 CB ALA W 551 3.048 -9.844 -5.812 1.00 0.00 C ATOM 0 H ALA W 551 3.004 -8.919 -3.537 1.00 0.00 H new ATOM 0 HA ALA W 551 3.293 -11.518 -4.502 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.190 -10.430 -6.720 1.00 0.00 H new ATOM 0 HB2 ALA W 551 1.983 -9.756 -5.599 1.00 0.00 H new ATOM 0 HB3 ALA W 551 3.474 -8.850 -5.951 1.00 0.00 H new ATOM 464 N SER W 552 6.006 -9.679 -4.771 1.00 0.00 N ATOM 465 CA SER W 552 7.442 -9.735 -5.025 1.00 0.00 C ATOM 466 C SER W 552 8.250 -9.434 -3.762 1.00 0.00 C ATOM 467 O SER W 552 9.478 -9.533 -3.771 1.00 0.00 O ATOM 468 CB SER W 552 7.822 -8.741 -6.123 1.00 0.00 C ATOM 469 OG SER W 552 8.436 -9.400 -7.217 1.00 0.00 O ATOM 0 H SER W 552 5.671 -8.772 -4.446 1.00 0.00 H new ATOM 0 HA SER W 552 7.679 -10.749 -5.348 1.00 0.00 H new ATOM 0 HB2 SER W 552 6.931 -8.214 -6.465 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.501 -7.990 -5.719 1.00 0.00 H new ATOM 0 HG SER W 552 8.668 -8.743 -7.906 1.00 0.00 H new ATOM 475 N ARG W 553 7.567 -9.063 -2.680 1.00 0.00 N ATOM 476 CA ARG W 553 8.241 -8.749 -1.425 1.00 0.00 C ATOM 477 C ARG W 553 9.007 -7.434 -1.533 1.00 0.00 C ATOM 478 O ARG W 553 10.221 -7.392 -1.325 1.00 0.00 O ATOM 479 CB ARG W 553 9.194 -9.880 -1.034 1.00 0.00 C ATOM 480 CG ARG W 553 8.562 -11.262 -1.109 1.00 0.00 C ATOM 481 CD ARG W 553 8.657 -11.991 0.222 1.00 0.00 C ATOM 482 NE ARG W 553 9.947 -11.779 0.873 1.00 0.00 N ATOM 483 CZ ARG W 553 10.209 -12.143 2.123 1.00 0.00 C ATOM 484 NH1 ARG W 553 9.277 -12.740 2.853 1.00 0.00 N ATOM 485 NH2 ARG W 553 11.407 -11.913 2.644 1.00 0.00 N ATOM 0 H ARG W 553 6.551 -8.973 -2.649 1.00 0.00 H new ATOM 0 HA ARG W 553 7.481 -8.643 -0.651 1.00 0.00 H new ATOM 0 HB2 ARG W 553 10.065 -9.852 -1.688 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.552 -9.708 -0.019 1.00 0.00 H new ATOM 0 HG2 ARG W 553 7.516 -11.169 -1.401 1.00 0.00 H new ATOM 0 HG3 ARG W 553 9.058 -11.849 -1.883 1.00 0.00 H new ATOM 0 HD2 ARG W 553 7.859 -11.649 0.880 1.00 0.00 H new ATOM 0 HD3 ARG W 553 8.503 -13.058 0.062 1.00 0.00 H new ATOM 0 HE ARG W 553 10.688 -11.326 0.338 1.00 0.00 H new ATOM 0 HH11 ARG W 553 8.356 -12.921 2.455 1.00 0.00 H new ATOM 0 HH12 ARG W 553 9.481 -13.018 3.813 1.00 0.00 H new ATOM 0 HH21 ARG W 553 12.127 -11.456 2.085 1.00 0.00 H new ATOM 0 HH22 ARG W 553 11.608 -12.193 3.604 1.00 0.00 H new ATOM 499 N ARG W 554 8.292 -6.362 -1.858 1.00 0.00 N ATOM 500 CA ARG W 554 8.902 -5.044 -1.992 1.00 0.00 C ATOM 501 C ARG W 554 7.952 -3.956 -1.502 1.00 0.00 C ATOM 502 O ARG W 554 6.980 -4.236 -0.801 1.00 0.00 O ATOM 503 CB ARG W 554 9.287 -4.782 -3.448 1.00 0.00 C ATOM 504 CG ARG W 554 9.956 -5.966 -4.125 1.00 0.00 C ATOM 505 CD ARG W 554 10.496 -5.592 -5.496 1.00 0.00 C ATOM 506 NE ARG W 554 9.469 -4.992 -6.344 1.00 0.00 N ATOM 507 CZ ARG W 554 9.675 -4.637 -7.609 1.00 0.00 C ATOM 508 NH1 ARG W 554 10.864 -4.818 -8.165 1.00 0.00 N ATOM 509 NH2 ARG W 554 8.690 -4.100 -8.317 1.00 0.00 N ATOM 0 H ARG W 554 7.287 -6.380 -2.034 1.00 0.00 H new ATOM 0 HA ARG W 554 9.802 -5.022 -1.377 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.392 -4.512 -4.008 1.00 0.00 H new ATOM 0 HB3 ARG W 554 9.959 -3.924 -3.488 1.00 0.00 H new ATOM 0 HG2 ARG W 554 10.770 -6.332 -3.499 1.00 0.00 H new ATOM 0 HG3 ARG W 554 9.240 -6.782 -4.225 1.00 0.00 H new ATOM 0 HD2 ARG W 554 11.325 -4.893 -5.381 1.00 0.00 H new ATOM 0 HD3 ARG W 554 10.894 -6.482 -5.984 1.00 0.00 H new ATOM 0 HE ARG W 554 8.544 -4.837 -5.944 1.00 0.00 H new ATOM 0 HH11 ARG W 554 11.623 -5.230 -7.623 1.00 0.00 H new ATOM 0 HH12 ARG W 554 11.020 -4.545 -9.135 1.00 0.00 H new ATOM 0 HH21 ARG W 554 7.774 -3.959 -7.891 1.00 0.00 H new ATOM 0 HH22 ARG W 554 8.849 -3.828 -9.287 1.00 0.00 H new ATOM 523 N THR W 555 8.239 -2.713 -1.875 1.00 0.00 N ATOM 524 CA THR W 555 7.409 -1.585 -1.473 1.00 0.00 C ATOM 525 C THR W 555 7.491 -0.452 -2.489 1.00 0.00 C ATOM 526 O THR W 555 8.335 -0.466 -3.384 1.00 0.00 O ATOM 527 CB THR W 555 7.822 -1.044 -0.093 1.00 0.00 C ATOM 528 OG1 THR W 555 9.151 -0.512 -0.151 1.00 0.00 O ATOM 529 CG2 THR W 555 7.756 -2.141 0.959 1.00 0.00 C ATOM 0 H THR W 555 9.040 -2.462 -2.455 1.00 0.00 H new ATOM 0 HA THR W 555 6.385 -1.954 -1.420 1.00 0.00 H new ATOM 0 HB THR W 555 7.127 -0.252 0.185 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.465 -0.316 0.756 1.00 0.00 H new ATOM 0 HG21 THR W 555 8.052 -1.736 1.926 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.737 -2.524 1.022 1.00 0.00 H new ATOM 0 HG23 THR W 555 8.431 -2.951 0.683 1.00 0.00 H new ATOM 537 N THR W 556 6.608 0.531 -2.340 1.00 0.00 N ATOM 538 CA THR W 556 6.580 1.675 -3.241 1.00 0.00 C ATOM 539 C THR W 556 5.841 2.850 -2.613 1.00 0.00 C ATOM 540 O THR W 556 5.095 2.686 -1.648 1.00 0.00 O ATOM 541 CB THR W 556 5.917 1.319 -4.584 1.00 0.00 C ATOM 542 OG1 THR W 556 5.726 2.504 -5.366 1.00 0.00 O ATOM 543 CG2 THR W 556 4.578 0.632 -4.361 1.00 0.00 C ATOM 0 H THR W 556 5.903 0.557 -1.603 1.00 0.00 H new ATOM 0 HA THR W 556 7.616 1.959 -3.424 1.00 0.00 H new ATOM 0 HB THR W 556 6.575 0.634 -5.118 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.305 2.269 -6.219 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.128 0.390 -5.324 1.00 0.00 H new ATOM 0 HG22 THR W 556 4.730 -0.285 -3.791 1.00 0.00 H new ATOM 0 HG23 THR W 556 3.915 1.298 -3.808 1.00 0.00 H new ATOM 551 N TRP W 557 6.061 4.037 -3.165 1.00 0.00 N ATOM 552 CA TRP W 557 5.426 5.250 -2.662 1.00 0.00 C ATOM 553 C TRP W 557 4.022 5.426 -3.232 1.00 0.00 C ATOM 554 O TRP W 557 3.209 6.169 -2.683 1.00 0.00 O ATOM 555 CB TRP W 557 6.281 6.468 -3.009 1.00 0.00 C ATOM 556 CG TRP W 557 7.546 6.547 -2.214 1.00 0.00 C ATOM 557 CD1 TRP W 557 8.809 6.735 -2.697 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.670 6.440 -0.795 1.00 0.00 C ATOM 559 NE1 TRP W 557 9.711 6.748 -1.660 1.00 0.00 N ATOM 560 CE2 TRP W 557 9.035 6.569 -0.482 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.756 6.247 0.239 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.507 6.512 0.826 1.00 0.00 C ATOM 563 CZ3 TRP W 557 7.223 6.190 1.539 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.588 6.322 1.822 1.00 0.00 C ATOM 0 H TRP W 557 6.677 4.186 -3.964 1.00 0.00 H new ATOM 0 HA TRP W 557 5.341 5.157 -1.579 1.00 0.00 H new ATOM 0 HB2 TRP W 557 6.528 6.440 -4.070 1.00 0.00 H new ATOM 0 HB3 TRP W 557 5.697 7.373 -2.841 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.062 6.856 -3.740 1.00 0.00 H new ATOM 0 HE1 TRP W 557 10.719 6.871 -1.752 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.702 6.144 0.029 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.559 6.614 1.047 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.524 6.041 2.349 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.922 6.273 2.848 1.00 0.00 H new ATOM 575 N ILE W 558 3.743 4.751 -4.342 1.00 0.00 N ATOM 576 CA ILE W 558 2.441 4.849 -4.986 1.00 0.00 C ATOM 577 C ILE W 558 1.657 3.547 -4.859 1.00 0.00 C ATOM 578 O ILE W 558 2.232 2.460 -4.863 1.00 0.00 O ATOM 579 CB ILE W 558 2.597 5.213 -6.472 1.00 0.00 C ATOM 580 CG1 ILE W 558 3.525 6.430 -6.610 1.00 0.00 C ATOM 581 CG2 ILE W 558 1.237 5.469 -7.109 1.00 0.00 C ATOM 582 CD1 ILE W 558 2.837 7.764 -6.390 1.00 0.00 C ATOM 0 H ILE W 558 4.402 4.131 -4.813 1.00 0.00 H new ATOM 0 HA ILE W 558 1.886 5.638 -4.478 1.00 0.00 H new ATOM 0 HB ILE W 558 3.049 4.375 -7.003 1.00 0.00 H new ATOM 0 HG12 ILE W 558 4.342 6.333 -5.895 1.00 0.00 H new ATOM 0 HG13 ILE W 558 3.970 6.423 -7.605 1.00 0.00 H new ATOM 0 HG21 ILE W 558 1.370 5.725 -8.160 1.00 0.00 H new ATOM 0 HG22 ILE W 558 0.623 4.572 -7.029 1.00 0.00 H new ATOM 0 HG23 ILE W 558 0.744 6.294 -6.594 1.00 0.00 H new ATOM 0 HD11 ILE W 558 3.561 8.570 -6.505 1.00 0.00 H new ATOM 0 HD12 ILE W 558 2.038 7.886 -7.121 1.00 0.00 H new ATOM 0 HD13 ILE W 558 2.416 7.795 -5.385 1.00 0.00 H new ATOM 594 N ASP W 559 0.338 3.669 -4.737 1.00 0.00 N ATOM 595 CA ASP W 559 -0.529 2.504 -4.596 1.00 0.00 C ATOM 596 C ASP W 559 -0.853 1.885 -5.956 1.00 0.00 C ATOM 597 O ASP W 559 -0.989 2.594 -6.953 1.00 0.00 O ATOM 598 CB ASP W 559 -1.827 2.891 -3.882 1.00 0.00 C ATOM 599 CG ASP W 559 -2.436 4.162 -4.438 1.00 0.00 C ATOM 600 OD1 ASP W 559 -2.090 4.535 -5.578 1.00 0.00 O ATOM 601 OD2 ASP W 559 -3.259 4.785 -3.735 1.00 0.00 O ATOM 0 H ASP W 559 -0.153 4.563 -4.733 1.00 0.00 H new ATOM 0 HA ASP W 559 0.004 1.763 -4.000 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.546 2.077 -3.974 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -1.628 3.022 -2.818 1.00 0.00 H new ATOM 606 N PRO W 560 -0.987 0.546 -6.012 1.00 0.00 N ATOM 607 CA PRO W 560 -1.301 -0.168 -7.240 1.00 0.00 C ATOM 608 C PRO W 560 -2.801 -0.362 -7.436 1.00 0.00 C ATOM 609 O PRO W 560 -3.228 -1.115 -8.311 1.00 0.00 O ATOM 610 CB PRO W 560 -0.615 -1.514 -7.027 1.00 0.00 C ATOM 611 CG PRO W 560 -0.559 -1.713 -5.540 1.00 0.00 C ATOM 612 CD PRO W 560 -0.851 -0.383 -4.881 1.00 0.00 C ATOM 0 HA PRO W 560 -0.971 0.371 -8.128 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -1.172 -2.318 -7.508 1.00 0.00 H new ATOM 0 HB3 PRO W 560 0.385 -1.516 -7.460 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.287 -2.461 -5.228 1.00 0.00 H new ATOM 0 HG3 PRO W 560 0.423 -2.079 -5.241 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -1.763 -0.424 -4.285 1.00 0.00 H new ATOM 0 HD3 PRO W 560 -0.045 -0.083 -4.211 1.00 0.00 H new ATOM 620 N ARG W 561 -3.596 0.319 -6.617 1.00 0.00 N ATOM 621 CA ARG W 561 -5.045 0.217 -6.704 1.00 0.00 C ATOM 622 C ARG W 561 -5.650 1.483 -7.302 1.00 0.00 C ATOM 623 O ARG W 561 -6.847 1.736 -7.160 1.00 0.00 O ATOM 624 CB ARG W 561 -5.642 -0.041 -5.319 1.00 0.00 C ATOM 625 CG ARG W 561 -4.861 0.606 -4.184 1.00 0.00 C ATOM 626 CD ARG W 561 -5.522 0.360 -2.838 1.00 0.00 C ATOM 627 NE ARG W 561 -5.683 1.596 -2.077 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.800 1.641 -0.754 1.00 0.00 C ATOM 629 NH1 ARG W 561 -5.782 0.522 -0.042 1.00 0.00 N ATOM 630 NH2 ARG W 561 -5.940 2.808 -0.139 1.00 0.00 N ATOM 0 H ARG W 561 -3.260 0.947 -5.887 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.284 -0.620 -7.360 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.667 0.330 -5.300 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.689 -1.117 -5.148 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -3.845 0.210 -4.169 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -4.783 1.679 -4.361 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -6.497 -0.102 -2.991 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -4.922 -0.345 -2.263 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.707 2.477 -2.591 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -5.678 -0.378 -0.510 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -5.872 0.562 0.973 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -5.958 3.672 -0.682 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -6.030 2.842 0.876 1.00 0.00 H new ATOM 644 N ASN W 562 -4.821 2.275 -7.977 1.00 0.00 N ATOM 645 CA ASN W 562 -5.287 3.507 -8.596 1.00 0.00 C ATOM 646 C ASN W 562 -4.135 4.259 -9.256 1.00 0.00 C ATOM 647 O ASN W 562 -4.247 4.705 -10.398 1.00 0.00 O ATOM 648 CB ASN W 562 -5.971 4.400 -7.559 1.00 0.00 C ATOM 649 CG ASN W 562 -5.115 4.623 -6.329 1.00 0.00 C ATOM 650 OD1 ASN W 562 -4.204 5.452 -6.335 1.00 0.00 O ATOM 651 ND2 ASN W 562 -5.404 3.884 -5.264 1.00 0.00 N ATOM 0 H ASN W 562 -3.827 2.085 -8.108 1.00 0.00 H new ATOM 0 HA ASN W 562 -6.010 3.242 -9.368 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -6.207 5.363 -8.013 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -6.917 3.947 -7.262 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -4.862 3.991 -4.406 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -6.168 3.209 -5.304 1.00 0.00 H new ATOM 658 N GLY W 563 -3.028 4.394 -8.533 1.00 0.00 N ATOM 659 CA GLY W 563 -1.873 5.091 -9.069 1.00 0.00 C ATOM 660 C GLY W 563 -1.685 6.466 -8.459 1.00 0.00 C ATOM 661 O GLY W 563 -1.363 7.425 -9.160 1.00 0.00 O ATOM 0 H GLY W 563 -2.910 4.034 -7.586 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.979 4.494 -8.891 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.982 5.189 -10.149 1.00 0.00 H new ATOM 727 N GLY P 228 13.980 6.655 1.250 1.00 0.00 N ATOM 728 CA GLY P 228 13.377 6.416 2.548 1.00 0.00 C ATOM 729 C GLY P 228 12.185 5.482 2.471 1.00 0.00 C ATOM 730 O GLY P 228 11.201 5.659 3.189 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.124 5.992 3.220 1.00 0.00 H new ATOM 0 HA3 GLY P 228 13.063 7.366 2.980 1.00 0.00 H new ATOM 734 N LEU P 229 12.272 4.486 1.595 1.00 0.00 N ATOM 735 CA LEU P 229 11.191 3.521 1.424 1.00 0.00 C ATOM 736 C LEU P 229 11.616 2.135 1.909 1.00 0.00 C ATOM 737 O LEU P 229 12.211 1.362 1.159 1.00 0.00 O ATOM 738 CB LEU P 229 10.767 3.457 -0.046 1.00 0.00 C ATOM 739 CG LEU P 229 9.846 2.292 -0.416 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.434 2.792 -0.683 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.389 1.553 -1.630 1.00 0.00 C ATOM 0 H LEU P 229 13.079 4.326 0.993 1.00 0.00 H new ATOM 0 HA LEU P 229 10.343 3.849 2.025 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.265 4.390 -0.302 1.00 0.00 H new ATOM 0 HB3 LEU P 229 11.664 3.398 -0.663 1.00 0.00 H new ATOM 0 HG LEU P 229 9.811 1.598 0.424 1.00 0.00 H new ATOM 0 HD11 LEU P 229 7.793 1.950 -0.945 1.00 0.00 H new ATOM 0 HD12 LEU P 229 8.046 3.280 0.211 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.450 3.505 -1.507 1.00 0.00 H new ATOM 0 HD21 LEU P 229 9.723 0.727 -1.881 1.00 0.00 H new ATOM 0 HD22 LEU P 229 10.452 2.238 -2.475 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.382 1.163 -1.405 1.00 0.00 H new ATOM 753 N PRO P 230 11.312 1.804 3.176 1.00 0.00 N ATOM 754 CA PRO P 230 11.662 0.504 3.758 1.00 0.00 C ATOM 755 C PRO P 230 11.046 -0.654 2.983 1.00 0.00 C ATOM 756 O PRO P 230 9.856 -0.938 3.112 1.00 0.00 O ATOM 757 CB PRO P 230 11.077 0.567 5.174 1.00 0.00 C ATOM 758 CG PRO P 230 10.905 2.020 5.458 1.00 0.00 C ATOM 759 CD PRO P 230 10.603 2.665 4.137 1.00 0.00 C ATOM 0 HA PRO P 230 12.738 0.328 3.739 1.00 0.00 H new ATOM 0 HB2 PRO P 230 10.125 0.039 5.231 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.745 0.100 5.898 1.00 0.00 H new ATOM 0 HG2 PRO P 230 10.095 2.186 6.168 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.808 2.441 5.901 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.532 2.694 3.938 1.00 0.00 H new ATOM 0 HD3 PRO P 230 10.963 3.693 4.099 1.00 0.00 H new ATOM 767 N SER P 231 11.864 -1.318 2.173 1.00 0.00 N ATOM 768 CA SER P 231 11.398 -2.444 1.373 1.00 0.00 C ATOM 769 C SER P 231 10.760 -3.514 2.250 1.00 0.00 C ATOM 770 O SER P 231 10.768 -3.414 3.478 1.00 0.00 O ATOM 771 CB SER P 231 12.559 -3.045 0.580 1.00 0.00 C ATOM 772 OG SER P 231 13.293 -3.965 1.370 1.00 0.00 O ATOM 0 H SER P 231 12.852 -1.096 2.053 1.00 0.00 H new ATOM 0 HA SER P 231 10.642 -2.074 0.680 1.00 0.00 H new ATOM 0 HB2 SER P 231 12.176 -3.548 -0.308 1.00 0.00 H new ATOM 0 HB3 SER P 231 13.219 -2.249 0.235 1.00 0.00 H new ATOM 0 HG SER P 231 14.029 -4.337 0.840 1.00 0.00 H new