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= 0.00176 USER MOD Single : W 536 SER OG : rot 180:sc= 0 USER MOD Single : W 537 MET CE :methyl -147:sc= -0.248 (180deg=-1.9) USER MOD Single : W 538 GLN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : W 542 ASN : amide:sc= -2 X(o=-2,f=-2.2) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0606 USER MOD Single : W 550 HIS :FLIP no HD1:sc= -0.697 F(o=-1.4,f=-0.7) USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot -170:sc= -3.85! USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.618 USER MOD Single : W 562 ASN :FLIP amide:sc= -0.295 F(o=-1.3,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.392 -2.096 -0.861 1.00 0.00 N ATOM 128 CA LEU W 531 -5.103 -2.655 -1.305 1.00 0.00 C ATOM 129 C LEU W 531 -5.296 -3.941 -2.117 1.00 0.00 C ATOM 130 O LEU W 531 -6.104 -4.796 -1.755 1.00 0.00 O ATOM 131 CB LEU W 531 -4.175 -2.941 -0.109 1.00 0.00 C ATOM 132 CG LEU W 531 -4.813 -2.819 1.279 1.00 0.00 C ATOM 133 CD1 LEU W 531 -4.136 -3.749 2.270 1.00 0.00 C ATOM 134 CD2 LEU W 531 -4.745 -1.378 1.761 1.00 0.00 C ATOM 0 HA LEU W 531 -4.639 -1.903 -1.944 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -3.776 -3.950 -0.217 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -3.328 -2.257 -0.160 1.00 0.00 H new ATOM 0 HG LEU W 531 -5.860 -3.114 1.205 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -4.607 -3.644 3.248 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -4.235 -4.779 1.928 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -3.079 -3.492 2.347 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -5.201 -1.303 2.748 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -3.703 -1.062 1.817 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -5.282 -0.735 1.063 1.00 0.00 H new ATOM 146 N PRO W 532 -4.559 -4.086 -3.234 1.00 0.00 N ATOM 147 CA PRO W 532 -4.660 -5.267 -4.100 1.00 0.00 C ATOM 148 C PRO W 532 -4.536 -6.588 -3.339 1.00 0.00 C ATOM 149 O PRO W 532 -4.519 -6.609 -2.108 1.00 0.00 O ATOM 150 CB PRO W 532 -3.494 -5.096 -5.072 1.00 0.00 C ATOM 151 CG PRO W 532 -3.257 -3.630 -5.123 1.00 0.00 C ATOM 152 CD PRO W 532 -3.580 -3.110 -3.748 1.00 0.00 C ATOM 0 HA PRO W 532 -5.636 -5.323 -4.582 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.608 -5.628 -4.725 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -3.739 -5.492 -6.058 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.223 -3.411 -5.390 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -3.888 -3.159 -5.877 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -2.692 -3.062 -3.118 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -3.998 -2.104 -3.787 1.00 0.00 H new ATOM 160 N PRO W 533 -4.484 -7.715 -4.077 1.00 0.00 N ATOM 161 CA PRO W 533 -4.404 -9.066 -3.496 1.00 0.00 C ATOM 162 C PRO W 533 -3.070 -9.410 -2.852 1.00 0.00 C ATOM 163 O PRO W 533 -2.941 -10.452 -2.210 1.00 0.00 O ATOM 164 CB PRO W 533 -4.619 -9.988 -4.699 1.00 0.00 C ATOM 165 CG PRO W 533 -5.152 -9.117 -5.783 1.00 0.00 C ATOM 166 CD PRO W 533 -4.549 -7.770 -5.544 1.00 0.00 C ATOM 0 HA PRO W 533 -5.131 -9.161 -2.690 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.685 -10.462 -5.001 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -5.320 -10.788 -4.459 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -4.878 -9.501 -6.766 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.241 -9.071 -5.751 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -3.563 -7.679 -5.999 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.165 -6.970 -5.955 1.00 0.00 H new ATOM 174 N ARG W 534 -2.080 -8.566 -3.033 1.00 0.00 N ATOM 175 CA ARG W 534 -0.764 -8.840 -2.468 1.00 0.00 C ATOM 176 C ARG W 534 -0.094 -7.578 -1.955 1.00 0.00 C ATOM 177 O ARG W 534 1.114 -7.403 -2.115 1.00 0.00 O ATOM 178 CB ARG W 534 0.129 -9.511 -3.515 1.00 0.00 C ATOM 179 CG ARG W 534 -0.307 -10.921 -3.874 1.00 0.00 C ATOM 180 CD ARG W 534 0.174 -11.931 -2.845 1.00 0.00 C ATOM 181 NE ARG W 534 -0.581 -13.180 -2.905 1.00 0.00 N ATOM 182 CZ ARG W 534 -0.397 -14.108 -3.837 1.00 0.00 C ATOM 183 NH1 ARG W 534 0.511 -13.926 -4.786 1.00 0.00 N ATOM 184 NH2 ARG W 534 -1.120 -15.220 -3.821 1.00 0.00 N ATOM 0 H ARG W 534 -2.151 -7.694 -3.558 1.00 0.00 H new ATOM 0 HA ARG W 534 -0.905 -9.511 -1.621 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.136 -8.901 -4.418 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.153 -9.540 -3.142 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.394 -10.960 -3.944 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.085 -11.185 -4.856 1.00 0.00 H new ATOM 0 HD2 ARG W 534 1.231 -12.139 -3.009 1.00 0.00 H new ATOM 0 HD3 ARG W 534 0.085 -11.502 -1.847 1.00 0.00 H new ATOM 0 HE ARG W 534 -1.289 -13.349 -2.191 1.00 0.00 H new ATOM 0 HH11 ARG W 534 1.069 -13.072 -4.801 1.00 0.00 H new ATOM 0 HH12 ARG W 534 0.651 -14.640 -5.501 1.00 0.00 H new ATOM 0 HH21 ARG W 534 -1.819 -15.364 -3.092 1.00 0.00 H new ATOM 0 HH22 ARG W 534 -0.977 -15.932 -4.538 1.00 0.00 H new ATOM 198 N TRP W 535 -0.872 -6.696 -1.346 1.00 0.00 N ATOM 199 CA TRP W 535 -0.314 -5.453 -0.829 1.00 0.00 C ATOM 200 C TRP W 535 -0.891 -5.076 0.527 1.00 0.00 C ATOM 201 O TRP W 535 -1.863 -5.667 0.996 1.00 0.00 O ATOM 202 CB TRP W 535 -0.537 -4.322 -1.823 1.00 0.00 C ATOM 203 CG TRP W 535 0.095 -4.584 -3.150 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.249 -5.557 -4.041 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.190 -3.874 -3.729 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.557 -5.492 -5.147 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.451 -4.462 -4.982 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.970 -2.792 -3.314 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.463 -4.001 -5.820 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.974 -2.337 -4.146 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.213 -2.940 -5.387 1.00 0.00 C ATOM 0 H TRP W 535 -1.875 -6.813 -1.199 1.00 0.00 H new ATOM 0 HA TRP W 535 0.755 -5.615 -0.692 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.608 -4.170 -1.959 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.134 -3.397 -1.410 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.042 -6.275 -3.896 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.502 -6.107 -5.959 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.791 -2.320 -2.359 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.650 -4.464 -6.778 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.585 -1.503 -3.834 1.00 0.00 H new ATOM 0 HH2 TRP W 535 4.005 -2.561 -6.016 1.00 0.00 H new ATOM 222 N SER W 536 -0.270 -4.076 1.147 1.00 0.00 N ATOM 223 CA SER W 536 -0.693 -3.588 2.451 1.00 0.00 C ATOM 224 C SER W 536 -0.547 -2.072 2.521 1.00 0.00 C ATOM 225 O SER W 536 -0.498 -1.397 1.494 1.00 0.00 O ATOM 226 CB SER W 536 0.137 -4.247 3.554 1.00 0.00 C ATOM 227 OG SER W 536 -0.695 -4.840 4.537 1.00 0.00 O ATOM 0 H SER W 536 0.536 -3.585 0.760 1.00 0.00 H new ATOM 0 HA SER W 536 -1.742 -3.846 2.597 1.00 0.00 H new ATOM 0 HB2 SER W 536 0.788 -5.006 3.119 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.782 -3.503 4.021 1.00 0.00 H new ATOM 0 HG SER W 536 -0.139 -5.255 5.229 1.00 0.00 H new ATOM 233 N MET W 537 -0.475 -1.542 3.737 1.00 0.00 N ATOM 234 CA MET W 537 -0.330 -0.106 3.935 1.00 0.00 C ATOM 235 C MET W 537 0.461 0.185 5.203 1.00 0.00 C ATOM 236 O MET W 537 0.128 -0.311 6.280 1.00 0.00 O ATOM 237 CB MET W 537 -1.705 0.556 4.010 1.00 0.00 C ATOM 238 CG MET W 537 -2.351 0.767 2.651 1.00 0.00 C ATOM 239 SD MET W 537 -3.762 1.888 2.719 1.00 0.00 S ATOM 240 CE MET W 537 -3.071 3.348 1.946 1.00 0.00 C ATOM 0 H MET W 537 -0.515 -2.085 4.599 1.00 0.00 H new ATOM 0 HA MET W 537 0.216 0.305 3.086 1.00 0.00 H new ATOM 0 HB2 MET W 537 -2.363 -0.059 4.624 1.00 0.00 H new ATOM 0 HB3 MET W 537 -1.609 1.519 4.511 1.00 0.00 H new ATOM 0 HG2 MET W 537 -1.609 1.164 1.958 1.00 0.00 H new ATOM 0 HG3 MET W 537 -2.675 -0.195 2.254 1.00 0.00 H new ATOM 0 HE1 MET W 537 -3.511 4.239 2.394 1.00 0.00 H new ATOM 0 HE2 MET W 537 -1.991 3.362 2.095 1.00 0.00 H new ATOM 0 HE3 MET W 537 -3.290 3.333 0.878 1.00 0.00 H new ATOM 250 N GLN W 538 1.511 0.986 5.070 1.00 0.00 N ATOM 251 CA GLN W 538 2.350 1.332 6.208 1.00 0.00 C ATOM 252 C GLN W 538 3.010 2.692 6.011 1.00 0.00 C ATOM 253 O GLN W 538 3.575 2.972 4.953 1.00 0.00 O ATOM 254 CB GLN W 538 3.417 0.254 6.418 1.00 0.00 C ATOM 255 CG GLN W 538 4.284 0.481 7.646 1.00 0.00 C ATOM 256 CD GLN W 538 3.963 -0.481 8.774 1.00 0.00 C ATOM 257 OE1 GLN W 538 2.798 -0.688 9.116 1.00 0.00 O ATOM 258 NE2 GLN W 538 4.997 -1.074 9.358 1.00 0.00 N ATOM 0 H GLN W 538 1.800 1.407 4.187 1.00 0.00 H new ATOM 0 HA GLN W 538 1.717 1.389 7.093 1.00 0.00 H new ATOM 0 HB2 GLN W 538 2.928 -0.716 6.504 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.056 0.212 5.536 1.00 0.00 H new ATOM 0 HG2 GLN W 538 5.333 0.374 7.370 1.00 0.00 H new ATOM 0 HG3 GLN W 538 4.149 1.504 7.997 1.00 0.00 H new ATOM 0 HE21 GLN W 538 5.946 -0.873 9.042 1.00 0.00 H new ATOM 0 HE22 GLN W 538 4.843 -1.731 10.123 1.00 0.00 H new ATOM 267 N VAL W 539 2.942 3.531 7.040 1.00 0.00 N ATOM 268 CA VAL W 539 3.540 4.859 6.984 1.00 0.00 C ATOM 269 C VAL W 539 5.037 4.780 7.247 1.00 0.00 C ATOM 270 O VAL W 539 5.473 4.198 8.241 1.00 0.00 O ATOM 271 CB VAL W 539 2.899 5.810 8.012 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.330 7.246 7.754 1.00 0.00 C ATOM 273 CG2 VAL W 539 1.382 5.687 7.986 1.00 0.00 C ATOM 0 H VAL W 539 2.479 3.314 7.922 1.00 0.00 H new ATOM 0 HA VAL W 539 3.361 5.253 5.983 1.00 0.00 H new ATOM 0 HB VAL W 539 3.245 5.524 9.006 1.00 0.00 H new ATOM 0 HG11 VAL W 539 2.867 7.903 8.490 1.00 0.00 H new ATOM 0 HG12 VAL W 539 4.415 7.320 7.833 1.00 0.00 H new ATOM 0 HG13 VAL W 539 3.018 7.545 6.754 1.00 0.00 H new ATOM 0 HG21 VAL W 539 0.949 6.367 8.720 1.00 0.00 H new ATOM 0 HG22 VAL W 539 1.013 5.942 6.993 1.00 0.00 H new ATOM 0 HG23 VAL W 539 1.096 4.663 8.227 1.00 0.00 H new ATOM 283 N ALA W 540 5.823 5.360 6.349 1.00 0.00 N ATOM 284 CA ALA W 540 7.271 5.343 6.490 1.00 0.00 C ATOM 285 C ALA W 540 7.764 6.567 7.254 1.00 0.00 C ATOM 286 O ALA W 540 7.254 7.672 7.068 1.00 0.00 O ATOM 287 CB ALA W 540 7.931 5.270 5.121 1.00 0.00 C ATOM 0 H ALA W 540 5.483 5.846 5.519 1.00 0.00 H new ATOM 0 HA ALA W 540 7.546 4.457 7.063 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.014 5.258 5.240 1.00 0.00 H new ATOM 0 HB2 ALA W 540 7.612 4.361 4.611 1.00 0.00 H new ATOM 0 HB3 ALA W 540 7.640 6.139 4.530 1.00 0.00 H new ATOM 293 N PRO W 541 8.774 6.389 8.121 1.00 0.00 N ATOM 294 CA PRO W 541 9.342 7.487 8.904 1.00 0.00 C ATOM 295 C PRO W 541 9.800 8.633 8.008 1.00 0.00 C ATOM 296 O PRO W 541 9.893 9.780 8.445 1.00 0.00 O ATOM 297 CB PRO W 541 10.541 6.851 9.624 1.00 0.00 C ATOM 298 CG PRO W 541 10.786 5.557 8.922 1.00 0.00 C ATOM 299 CD PRO W 541 9.452 5.114 8.395 1.00 0.00 C ATOM 0 HA PRO W 541 8.615 7.920 9.591 1.00 0.00 H new ATOM 0 HB2 PRO W 541 11.417 7.497 9.573 1.00 0.00 H new ATOM 0 HB3 PRO W 541 10.324 6.690 10.680 1.00 0.00 H new ATOM 0 HG2 PRO W 541 11.504 5.683 8.111 1.00 0.00 H new ATOM 0 HG3 PRO W 541 11.202 4.816 9.604 1.00 0.00 H new ATOM 0 HD2 PRO W 541 9.553 4.507 7.495 1.00 0.00 H new ATOM 0 HD3 PRO W 541 8.907 4.514 9.124 1.00 0.00 H new ATOM 307 N ASN W 542 10.076 8.307 6.749 1.00 0.00 N ATOM 308 CA ASN W 542 10.517 9.296 5.775 1.00 0.00 C ATOM 309 C ASN W 542 9.562 10.485 5.743 1.00 0.00 C ATOM 310 O ASN W 542 9.980 11.625 5.537 1.00 0.00 O ATOM 311 CB ASN W 542 10.609 8.652 4.389 1.00 0.00 C ATOM 312 CG ASN W 542 10.915 9.652 3.292 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.310 10.786 3.559 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.731 9.229 2.046 1.00 0.00 N ATOM 0 H ASN W 542 10.001 7.359 6.379 1.00 0.00 H new ATOM 0 HA ASN W 542 11.502 9.659 6.067 1.00 0.00 H new ATOM 0 HB2 ASN W 542 11.384 7.885 4.401 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.668 8.150 4.164 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.919 9.854 1.262 1.00 0.00 H new ATOM 0 HD22 ASN W 542 10.402 8.279 1.873 1.00 0.00 H new ATOM 321 N GLY W 543 8.276 10.213 5.951 1.00 0.00 N ATOM 322 CA GLY W 543 7.286 11.274 5.946 1.00 0.00 C ATOM 323 C GLY W 543 6.091 10.963 5.063 1.00 0.00 C ATOM 324 O GLY W 543 5.071 11.648 5.132 1.00 0.00 O ATOM 0 H GLY W 543 7.904 9.279 6.122 1.00 0.00 H new ATOM 0 HA2 GLY W 543 6.942 11.448 6.966 1.00 0.00 H new ATOM 0 HA3 GLY W 543 7.753 12.198 5.605 1.00 0.00 H new ATOM 328 N ARG W 544 6.213 9.934 4.229 1.00 0.00 N ATOM 329 CA ARG W 544 5.127 9.550 3.332 1.00 0.00 C ATOM 330 C ARG W 544 4.777 8.076 3.490 1.00 0.00 C ATOM 331 O ARG W 544 5.608 7.269 3.902 1.00 0.00 O ATOM 332 CB ARG W 544 5.510 9.843 1.879 1.00 0.00 C ATOM 333 CG ARG W 544 6.528 8.868 1.310 1.00 0.00 C ATOM 334 CD ARG W 544 7.755 9.581 0.766 1.00 0.00 C ATOM 335 NE ARG W 544 8.179 10.686 1.621 1.00 0.00 N ATOM 336 CZ ARG W 544 9.091 11.586 1.263 1.00 0.00 C ATOM 337 NH1 ARG W 544 9.672 11.504 0.074 1.00 0.00 N ATOM 338 NH2 ARG W 544 9.422 12.566 2.092 1.00 0.00 N ATOM 0 H ARG W 544 7.049 9.354 4.155 1.00 0.00 H new ATOM 0 HA ARG W 544 4.249 10.139 3.597 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.611 9.818 1.263 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.912 10.854 1.815 1.00 0.00 H new ATOM 0 HG2 ARG W 544 6.831 8.166 2.087 1.00 0.00 H new ATOM 0 HG3 ARG W 544 6.065 8.284 0.515 1.00 0.00 H new ATOM 0 HD2 ARG W 544 8.573 8.867 0.666 1.00 0.00 H new ATOM 0 HD3 ARG W 544 7.539 9.960 -0.233 1.00 0.00 H new ATOM 0 HE ARG W 544 7.753 10.773 2.543 1.00 0.00 H new ATOM 0 HH11 ARG W 544 9.420 10.751 -0.566 1.00 0.00 H new ATOM 0 HH12 ARG W 544 10.371 12.194 -0.201 1.00 0.00 H new ATOM 0 HH21 ARG W 544 8.977 12.632 3.008 1.00 0.00 H new ATOM 0 HH22 ARG W 544 10.122 13.254 1.814 1.00 0.00 H new ATOM 352 N THR W 545 3.543 7.733 3.143 1.00 0.00 N ATOM 353 CA THR W 545 3.084 6.357 3.230 1.00 0.00 C ATOM 354 C THR W 545 3.472 5.589 1.980 1.00 0.00 C ATOM 355 O THR W 545 3.504 6.145 0.883 1.00 0.00 O ATOM 356 CB THR W 545 1.559 6.267 3.408 1.00 0.00 C ATOM 357 OG1 THR W 545 0.939 7.480 2.965 1.00 0.00 O ATOM 358 CG2 THR W 545 1.198 6.006 4.863 1.00 0.00 C ATOM 0 H THR W 545 2.843 8.391 2.799 1.00 0.00 H new ATOM 0 HA THR W 545 3.563 5.921 4.106 1.00 0.00 H new ATOM 0 HB THR W 545 1.194 5.435 2.806 1.00 0.00 H new ATOM 0 HG1 THR W 545 -0.032 7.412 3.081 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.114 5.946 4.964 1.00 0.00 H new ATOM 0 HG22 THR W 545 1.645 5.066 5.186 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.576 6.819 5.483 1.00 0.00 H new ATOM 366 N PHE W 546 3.767 4.311 2.149 1.00 0.00 N ATOM 367 CA PHE W 546 4.150 3.477 1.027 1.00 0.00 C ATOM 368 C PHE W 546 3.204 2.296 0.876 1.00 0.00 C ATOM 369 O PHE W 546 2.267 2.128 1.657 1.00 0.00 O ATOM 370 CB PHE W 546 5.582 2.978 1.196 1.00 0.00 C ATOM 371 CG PHE W 546 5.860 2.366 2.537 1.00 0.00 C ATOM 372 CD1 PHE W 546 5.965 3.157 3.671 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.026 0.995 2.662 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.227 2.589 4.904 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.291 0.425 3.891 1.00 0.00 C ATOM 376 CZ PHE W 546 6.391 1.222 5.014 1.00 0.00 C ATOM 0 H PHE W 546 3.748 3.832 3.049 1.00 0.00 H new ATOM 0 HA PHE W 546 4.090 4.084 0.124 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.793 2.241 0.421 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.267 3.811 1.039 1.00 0.00 H new ATOM 0 HD1 PHE W 546 5.841 4.227 3.590 1.00 0.00 H new ATOM 0 HD2 PHE W 546 5.947 0.366 1.788 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.303 3.214 5.781 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.420 -0.644 3.974 1.00 0.00 H new ATOM 0 HZ PHE W 546 6.597 0.777 5.976 1.00 0.00 H new ATOM 386 N PHE W 547 3.461 1.478 -0.134 1.00 0.00 N ATOM 387 CA PHE W 547 2.642 0.305 -0.393 1.00 0.00 C ATOM 388 C PHE W 547 3.498 -0.941 -0.437 1.00 0.00 C ATOM 389 O PHE W 547 4.415 -1.056 -1.250 1.00 0.00 O ATOM 390 CB PHE W 547 1.873 0.463 -1.703 1.00 0.00 C ATOM 391 CG PHE W 547 0.387 0.580 -1.510 1.00 0.00 C ATOM 392 CD1 PHE W 547 -0.181 1.784 -1.126 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.440 -0.514 -1.709 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.546 1.895 -0.944 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.807 -0.409 -1.527 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.360 0.797 -1.145 1.00 0.00 C ATOM 0 H PHE W 547 4.233 1.606 -0.789 1.00 0.00 H new ATOM 0 HA PHE W 547 1.924 0.206 0.421 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.235 1.349 -2.224 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.083 -0.393 -2.345 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.451 2.646 -0.967 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.012 -1.459 -2.010 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.976 2.839 -0.645 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.441 -1.269 -1.683 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.427 0.882 -1.004 1.00 0.00 H new ATOM 406 N ILE W 548 3.188 -1.870 0.446 1.00 0.00 N ATOM 407 CA ILE W 548 3.921 -3.113 0.521 1.00 0.00 C ATOM 408 C ILE W 548 3.459 -4.069 -0.570 1.00 0.00 C ATOM 409 O ILE W 548 2.281 -4.107 -0.920 1.00 0.00 O ATOM 410 CB ILE W 548 3.750 -3.765 1.902 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.288 -2.830 2.985 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.454 -5.114 1.955 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.235 -2.385 3.976 1.00 0.00 C ATOM 0 H ILE W 548 2.430 -1.784 1.123 1.00 0.00 H new ATOM 0 HA ILE W 548 4.978 -2.893 0.372 1.00 0.00 H new ATOM 0 HB ILE W 548 2.689 -3.937 2.080 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.091 -3.334 3.522 1.00 0.00 H new ATOM 0 HG13 ILE W 548 4.724 -1.951 2.511 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.319 -5.556 2.942 1.00 0.00 H new ATOM 0 HG22 ILE W 548 4.030 -5.776 1.200 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.518 -4.977 1.761 1.00 0.00 H new ATOM 0 HD11 ILE W 548 3.687 -1.724 4.715 1.00 0.00 H new ATOM 0 HD12 ILE W 548 2.442 -1.853 3.450 1.00 0.00 H new ATOM 0 HD13 ILE W 548 2.816 -3.257 4.477 1.00 0.00 H new ATOM 425 N ASP W 549 4.401 -4.821 -1.114 1.00 0.00 N ATOM 426 CA ASP W 549 4.110 -5.771 -2.180 1.00 0.00 C ATOM 427 C ASP W 549 4.558 -7.178 -1.795 1.00 0.00 C ATOM 428 O ASP W 549 5.739 -7.420 -1.548 1.00 0.00 O ATOM 429 CB ASP W 549 4.800 -5.335 -3.475 1.00 0.00 C ATOM 430 CG ASP W 549 4.455 -6.233 -4.648 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.251 -6.461 -4.888 1.00 0.00 O ATOM 432 OD2 ASP W 549 5.390 -6.707 -5.327 1.00 0.00 O ATOM 0 H ASP W 549 5.381 -4.793 -0.834 1.00 0.00 H new ATOM 0 HA ASP W 549 3.032 -5.788 -2.337 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.512 -4.310 -3.709 1.00 0.00 H new ATOM 0 HB3 ASP W 549 5.880 -5.336 -3.326 1.00 0.00 H new ATOM 437 N HIS W 550 3.604 -8.103 -1.752 1.00 0.00 N ATOM 438 CA HIS W 550 3.893 -9.488 -1.400 1.00 0.00 C ATOM 439 C HIS W 550 4.200 -10.311 -2.648 1.00 0.00 C ATOM 440 O HIS W 550 4.868 -11.342 -2.574 1.00 0.00 O ATOM 441 CB HIS W 550 2.710 -10.107 -0.652 1.00 0.00 C ATOM 442 CG HIS W 550 2.266 -9.317 0.540 1.00 0.00 C ATOM 443 ND1 HIS W 550 2.163 -7.974 0.699 1.00 0.00 N flip ATOM 444 CD2 HIS W 550 1.873 -9.936 1.700 1.00 0.00 C flip ATOM 445 CE1 HIS W 550 1.699 -7.761 1.971 1.00 0.00 C flip ATOM 446 NE2 HIS W 550 1.541 -8.968 2.534 1.00 0.00 N flip ATOM 0 H HIS W 550 2.622 -7.917 -1.957 1.00 0.00 H new ATOM 0 HA HIS W 550 4.769 -9.495 -0.751 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.871 -10.210 -1.340 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.982 -11.112 -0.329 1.00 0.00 H new ATOM 0 HD2 HIS W 550 1.842 -10.998 1.892 1.00 0.00 H new ATOM 0 HE1 HIS W 550 1.499 -6.805 2.432 1.00 0.00 H new ATOM 0 HE2 HIS W 550 1.207 -9.119 3.486 1.00 0.00 H new ATOM 454 N ALA W 551 3.705 -9.853 -3.793 1.00 0.00 N ATOM 455 CA ALA W 551 3.926 -10.552 -5.053 1.00 0.00 C ATOM 456 C ALA W 551 5.415 -10.639 -5.382 1.00 0.00 C ATOM 457 O ALA W 551 5.892 -11.660 -5.878 1.00 0.00 O ATOM 458 CB ALA W 551 3.175 -9.857 -6.180 1.00 0.00 C ATOM 0 H ALA W 551 3.149 -9.002 -3.874 1.00 0.00 H new ATOM 0 HA ALA W 551 3.545 -11.568 -4.947 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.349 -10.389 -7.115 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.108 -9.853 -5.958 1.00 0.00 H new ATOM 0 HB3 ALA W 551 3.530 -8.831 -6.275 1.00 0.00 H new ATOM 464 N SER W 552 6.143 -9.561 -5.104 1.00 0.00 N ATOM 465 CA SER W 552 7.577 -9.516 -5.372 1.00 0.00 C ATOM 466 C SER W 552 8.387 -9.343 -4.086 1.00 0.00 C ATOM 467 O SER W 552 9.607 -9.505 -4.091 1.00 0.00 O ATOM 468 CB SER W 552 7.897 -8.375 -6.338 1.00 0.00 C ATOM 469 OG SER W 552 8.453 -8.869 -7.544 1.00 0.00 O ATOM 0 H SER W 552 5.764 -8.708 -4.694 1.00 0.00 H new ATOM 0 HA SER W 552 7.857 -10.468 -5.823 1.00 0.00 H new ATOM 0 HB2 SER W 552 6.989 -7.813 -6.556 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.595 -7.682 -5.869 1.00 0.00 H new ATOM 0 HG SER W 552 8.647 -8.120 -8.146 1.00 0.00 H new ATOM 475 N ARG W 553 7.710 -9.009 -2.988 1.00 0.00 N ATOM 476 CA ARG W 553 8.379 -8.812 -1.705 1.00 0.00 C ATOM 477 C ARG W 553 9.132 -7.485 -1.684 1.00 0.00 C ATOM 478 O ARG W 553 10.334 -7.447 -1.421 1.00 0.00 O ATOM 479 CB ARG W 553 9.353 -9.958 -1.416 1.00 0.00 C ATOM 480 CG ARG W 553 8.798 -11.336 -1.731 1.00 0.00 C ATOM 481 CD ARG W 553 7.542 -11.626 -0.931 1.00 0.00 C ATOM 482 NE ARG W 553 7.727 -12.740 -0.006 1.00 0.00 N ATOM 483 CZ ARG W 553 6.728 -13.343 0.631 1.00 0.00 C ATOM 484 NH1 ARG W 553 5.480 -12.935 0.444 1.00 0.00 N ATOM 485 NH2 ARG W 553 6.974 -14.353 1.453 1.00 0.00 N ATOM 0 H ARG W 553 6.700 -8.870 -2.962 1.00 0.00 H new ATOM 0 HA ARG W 553 7.611 -8.797 -0.932 1.00 0.00 H new ATOM 0 HB2 ARG W 553 10.263 -9.803 -1.996 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.636 -9.924 -0.364 1.00 0.00 H new ATOM 0 HG2 ARG W 553 8.576 -11.405 -2.796 1.00 0.00 H new ATOM 0 HG3 ARG W 553 9.552 -12.092 -1.513 1.00 0.00 H new ATOM 0 HD2 ARG W 553 7.254 -10.735 -0.373 1.00 0.00 H new ATOM 0 HD3 ARG W 553 6.722 -11.853 -1.613 1.00 0.00 H new ATOM 0 HE ARG W 553 8.676 -13.075 0.161 1.00 0.00 H new ATOM 0 HH11 ARG W 553 5.287 -12.159 -0.189 1.00 0.00 H new ATOM 0 HH12 ARG W 553 4.714 -13.398 0.933 1.00 0.00 H new ATOM 0 HH21 ARG W 553 7.932 -14.670 1.599 1.00 0.00 H new ATOM 0 HH22 ARG W 553 6.205 -14.813 1.940 1.00 0.00 H new ATOM 499 N ARG W 554 8.420 -6.398 -1.965 1.00 0.00 N ATOM 500 CA ARG W 554 9.025 -5.071 -1.979 1.00 0.00 C ATOM 501 C ARG W 554 7.980 -3.994 -1.713 1.00 0.00 C ATOM 502 O ARG W 554 6.787 -4.276 -1.666 1.00 0.00 O ATOM 503 CB ARG W 554 9.707 -4.812 -3.325 1.00 0.00 C ATOM 504 CG ARG W 554 10.307 -6.055 -3.961 1.00 0.00 C ATOM 505 CD ARG W 554 10.839 -5.767 -5.357 1.00 0.00 C ATOM 506 NE ARG W 554 12.236 -5.342 -5.334 1.00 0.00 N ATOM 507 CZ ARG W 554 12.922 -5.003 -6.421 1.00 0.00 C ATOM 508 NH1 ARG W 554 12.341 -5.037 -7.613 1.00 0.00 N ATOM 509 NH2 ARG W 554 14.189 -4.628 -6.319 1.00 0.00 N ATOM 0 H ARG W 554 7.424 -6.410 -2.186 1.00 0.00 H new ATOM 0 HA ARG W 554 9.772 -5.032 -1.186 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.980 -4.379 -4.012 1.00 0.00 H new ATOM 0 HB3 ARG W 554 10.494 -4.071 -3.186 1.00 0.00 H new ATOM 0 HG2 ARG W 554 11.115 -6.432 -3.334 1.00 0.00 H new ATOM 0 HG3 ARG W 554 9.551 -6.839 -4.013 1.00 0.00 H new ATOM 0 HD2 ARG W 554 10.742 -6.661 -5.973 1.00 0.00 H new ATOM 0 HD3 ARG W 554 10.232 -4.991 -5.823 1.00 0.00 H new ATOM 0 HE ARG W 554 12.712 -5.303 -4.433 1.00 0.00 H new ATOM 0 HH11 ARG W 554 11.366 -5.324 -7.697 1.00 0.00 H new ATOM 0 HH12 ARG W 554 12.870 -4.776 -8.446 1.00 0.00 H new ATOM 0 HH21 ARG W 554 14.640 -4.599 -5.405 1.00 0.00 H new ATOM 0 HH22 ARG W 554 14.713 -4.368 -7.155 1.00 0.00 H new ATOM 523 N THR W 555 8.435 -2.755 -1.543 1.00 0.00 N ATOM 524 CA THR W 555 7.529 -1.641 -1.286 1.00 0.00 C ATOM 525 C THR W 555 7.713 -0.536 -2.319 1.00 0.00 C ATOM 526 O THR W 555 8.493 -0.677 -3.261 1.00 0.00 O ATOM 527 CB THR W 555 7.742 -1.049 0.118 1.00 0.00 C ATOM 528 OG1 THR W 555 9.062 -0.504 0.225 1.00 0.00 O ATOM 529 CG2 THR W 555 7.537 -2.110 1.190 1.00 0.00 C ATOM 0 H THR W 555 9.422 -2.499 -1.579 1.00 0.00 H new ATOM 0 HA THR W 555 6.517 -2.039 -1.353 1.00 0.00 H new ATOM 0 HB THR W 555 7.009 -0.257 0.269 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.246 -0.274 1.160 1.00 0.00 H new ATOM 0 HG21 THR W 555 7.693 -1.668 2.174 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.522 -2.502 1.125 1.00 0.00 H new ATOM 0 HG23 THR W 555 8.249 -2.921 1.040 1.00 0.00 H new ATOM 537 N THR W 556 6.990 0.563 -2.135 1.00 0.00 N ATOM 538 CA THR W 556 7.076 1.692 -3.053 1.00 0.00 C ATOM 539 C THR W 556 6.250 2.874 -2.561 1.00 0.00 C ATOM 540 O THR W 556 5.430 2.739 -1.653 1.00 0.00 O ATOM 541 CB THR W 556 6.597 1.307 -4.463 1.00 0.00 C ATOM 542 OG1 THR W 556 6.366 2.486 -5.242 1.00 0.00 O ATOM 543 CG2 THR W 556 5.321 0.482 -4.394 1.00 0.00 C ATOM 0 H THR W 556 6.340 0.696 -1.361 1.00 0.00 H new ATOM 0 HA THR W 556 8.127 1.979 -3.094 1.00 0.00 H new ATOM 0 HB THR W 556 7.375 0.707 -4.935 1.00 0.00 H new ATOM 0 HG1 THR W 556 6.063 2.232 -6.139 1.00 0.00 H new ATOM 0 HG21 THR W 556 5.001 0.221 -5.403 1.00 0.00 H new ATOM 0 HG22 THR W 556 5.507 -0.429 -3.826 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.539 1.062 -3.904 1.00 0.00 H new ATOM 551 N TRP W 557 6.472 4.032 -3.173 1.00 0.00 N ATOM 552 CA TRP W 557 5.749 5.245 -2.810 1.00 0.00 C ATOM 553 C TRP W 557 4.498 5.414 -3.661 1.00 0.00 C ATOM 554 O TRP W 557 3.985 6.523 -3.808 1.00 0.00 O ATOM 555 CB TRP W 557 6.640 6.471 -3.001 1.00 0.00 C ATOM 556 CG TRP W 557 7.876 6.457 -2.162 1.00 0.00 C ATOM 557 CD1 TRP W 557 9.162 6.631 -2.585 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.938 6.265 -0.751 1.00 0.00 C ATOM 559 NE1 TRP W 557 10.021 6.561 -1.515 1.00 0.00 N ATOM 560 CE2 TRP W 557 9.292 6.337 -0.376 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.976 6.041 0.231 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.705 6.193 0.945 1.00 0.00 C ATOM 563 CZ3 TRP W 557 7.386 5.897 1.543 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.740 5.976 1.890 1.00 0.00 C ATOM 0 H TRP W 557 7.149 4.156 -3.925 1.00 0.00 H new ATOM 0 HA TRP W 557 5.460 5.153 -1.763 1.00 0.00 H new ATOM 0 HB2 TRP W 557 6.926 6.540 -4.051 1.00 0.00 H new ATOM 0 HB3 TRP W 557 6.064 7.367 -2.768 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.460 6.799 -3.609 1.00 0.00 H new ATOM 0 HE1 TRP W 557 11.035 6.660 -1.561 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.929 5.981 -0.028 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.749 6.250 1.214 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.650 5.721 2.313 1.00 0.00 H new ATOM 0 HH2 TRP W 557 9.028 5.863 2.925 1.00 0.00 H new ATOM 575 N ILE W 558 4.021 4.322 -4.242 1.00 0.00 N ATOM 576 CA ILE W 558 2.847 4.381 -5.096 1.00 0.00 C ATOM 577 C ILE W 558 1.851 3.275 -4.770 1.00 0.00 C ATOM 578 O ILE W 558 2.233 2.155 -4.437 1.00 0.00 O ATOM 579 CB ILE W 558 3.254 4.286 -6.576 1.00 0.00 C ATOM 580 CG1 ILE W 558 4.445 5.214 -6.847 1.00 0.00 C ATOM 581 CG2 ILE W 558 2.075 4.623 -7.478 1.00 0.00 C ATOM 582 CD1 ILE W 558 4.067 6.675 -6.979 1.00 0.00 C ATOM 0 H ILE W 558 4.426 3.392 -4.138 1.00 0.00 H new ATOM 0 HA ILE W 558 2.362 5.339 -4.910 1.00 0.00 H new ATOM 0 HB ILE W 558 3.557 3.263 -6.799 1.00 0.00 H new ATOM 0 HG12 ILE W 558 5.168 5.107 -6.038 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.942 4.893 -7.763 1.00 0.00 H new ATOM 0 HG21 ILE W 558 2.383 4.550 -8.521 1.00 0.00 H new ATOM 0 HG22 ILE W 558 1.261 3.923 -7.290 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.736 5.638 -7.270 1.00 0.00 H new ATOM 0 HD11 ILE W 558 4.962 7.267 -7.170 1.00 0.00 H new ATOM 0 HD12 ILE W 558 3.369 6.797 -7.807 1.00 0.00 H new ATOM 0 HD13 ILE W 558 3.598 7.014 -6.056 1.00 0.00 H new ATOM 594 N ASP W 559 0.567 3.603 -4.876 1.00 0.00 N ATOM 595 CA ASP W 559 -0.495 2.646 -4.600 1.00 0.00 C ATOM 596 C ASP W 559 -0.961 1.970 -5.889 1.00 0.00 C ATOM 597 O ASP W 559 -1.568 2.615 -6.744 1.00 0.00 O ATOM 598 CB ASP W 559 -1.679 3.348 -3.932 1.00 0.00 C ATOM 599 CG ASP W 559 -1.258 4.187 -2.741 1.00 0.00 C ATOM 600 OD1 ASP W 559 -0.041 4.278 -2.479 1.00 0.00 O ATOM 601 OD2 ASP W 559 -2.148 4.754 -2.071 1.00 0.00 O ATOM 0 H ASP W 559 0.238 4.528 -5.152 1.00 0.00 H new ATOM 0 HA ASP W 559 -0.100 1.885 -3.927 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.179 3.984 -4.662 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -2.405 2.602 -3.609 1.00 0.00 H new ATOM 606 N PRO W 560 -0.691 0.661 -6.055 1.00 0.00 N ATOM 607 CA PRO W 560 -1.100 -0.068 -7.254 1.00 0.00 C ATOM 608 C PRO W 560 -2.568 0.166 -7.576 1.00 0.00 C ATOM 609 O PRO W 560 -2.959 0.237 -8.741 1.00 0.00 O ATOM 610 CB PRO W 560 -0.853 -1.544 -6.909 1.00 0.00 C ATOM 611 CG PRO W 560 -0.467 -1.579 -5.465 1.00 0.00 C ATOM 612 CD PRO W 560 0.018 -0.204 -5.105 1.00 0.00 C ATOM 0 HA PRO W 560 -0.546 0.258 -8.134 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -1.748 -2.140 -7.087 1.00 0.00 H new ATOM 0 HB3 PRO W 560 -0.063 -1.962 -7.533 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.318 -1.862 -4.845 1.00 0.00 H new ATOM 0 HG3 PRO W 560 0.313 -2.320 -5.293 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -0.222 0.050 -4.073 1.00 0.00 H new ATOM 0 HD3 PRO W 560 1.099 -0.118 -5.211 1.00 0.00 H new ATOM 620 N ARG W 561 -3.373 0.294 -6.529 1.00 0.00 N ATOM 621 CA ARG W 561 -4.803 0.532 -6.685 1.00 0.00 C ATOM 622 C ARG W 561 -5.058 1.688 -7.650 1.00 0.00 C ATOM 623 O ARG W 561 -5.958 1.625 -8.487 1.00 0.00 O ATOM 624 CB ARG W 561 -5.446 0.834 -5.330 1.00 0.00 C ATOM 625 CG ARG W 561 -4.539 1.596 -4.375 1.00 0.00 C ATOM 626 CD ARG W 561 -5.334 2.492 -3.440 1.00 0.00 C ATOM 627 NE ARG W 561 -5.345 1.982 -2.073 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.544 2.742 -1.001 1.00 0.00 C ATOM 629 NH1 ARG W 561 -5.750 4.046 -1.133 1.00 0.00 N ATOM 630 NH2 ARG W 561 -5.542 2.195 0.207 1.00 0.00 N ATOM 0 H ARG W 561 -3.059 0.237 -5.560 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.252 -0.371 -7.097 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.356 1.412 -5.491 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.743 -0.105 -4.862 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -3.951 0.889 -3.789 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -3.834 2.200 -4.946 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -4.908 3.495 -3.449 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -6.358 2.578 -3.803 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.191 0.984 -1.932 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -5.756 4.470 -2.061 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -5.902 4.624 -0.307 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -5.388 1.192 0.313 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -5.695 2.777 1.031 1.00 0.00 H new ATOM 644 N ASN W 562 -4.256 2.741 -7.525 1.00 0.00 N ATOM 645 CA ASN W 562 -4.391 3.911 -8.386 1.00 0.00 C ATOM 646 C ASN W 562 -3.141 4.103 -9.239 1.00 0.00 C ATOM 647 O ASN W 562 -3.192 4.005 -10.465 1.00 0.00 O ATOM 648 CB ASN W 562 -4.645 5.166 -7.549 1.00 0.00 C ATOM 649 CG ASN W 562 -5.565 4.902 -6.374 1.00 0.00 C ATOM 650 OD1 ASN W 562 -5.068 5.150 -5.168 1.00 0.00 O flip ATOM 651 ND2 ASN W 562 -6.708 4.481 -6.547 1.00 0.00 N flip ATOM 0 H ASN W 562 -3.506 2.808 -6.836 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.243 3.746 -9.046 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -3.694 5.553 -7.182 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -5.081 5.939 -8.182 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -7.049 4.304 -7.492 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -7.315 4.309 -5.745 1.00 0.00 H new ATOM 658 N GLY W 563 -2.019 4.376 -8.581 1.00 0.00 N ATOM 659 CA GLY W 563 -0.770 4.577 -9.293 1.00 0.00 C ATOM 660 C GLY W 563 -0.201 5.966 -9.083 1.00 0.00 C ATOM 661 O GLY W 563 0.420 6.532 -9.983 1.00 0.00 O ATOM 0 H GLY W 563 -1.952 4.462 -7.567 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.043 3.836 -8.961 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -0.932 4.411 -10.358 1.00 0.00 H new ATOM 727 N GLY P 228 14.592 6.239 1.451 1.00 0.00 N ATOM 728 CA GLY P 228 13.830 6.299 2.685 1.00 0.00 C ATOM 729 C GLY P 228 12.566 5.463 2.627 1.00 0.00 C ATOM 730 O GLY P 228 11.614 5.713 3.366 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.453 5.954 3.510 1.00 0.00 H new ATOM 0 HA3 GLY P 228 13.567 7.336 2.896 1.00 0.00 H new ATOM 734 N LEU P 229 12.556 4.474 1.741 1.00 0.00 N ATOM 735 CA LEU P 229 11.400 3.599 1.579 1.00 0.00 C ATOM 736 C LEU P 229 11.661 2.223 2.190 1.00 0.00 C ATOM 737 O LEU P 229 12.319 1.382 1.578 1.00 0.00 O ATOM 738 CB LEU P 229 11.059 3.442 0.097 1.00 0.00 C ATOM 739 CG LEU P 229 9.938 2.448 -0.205 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.707 3.176 -0.724 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.406 1.406 -1.208 1.00 0.00 C ATOM 0 H LEU P 229 13.337 4.257 1.122 1.00 0.00 H new ATOM 0 HA LEU P 229 10.559 4.057 2.100 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.777 4.417 -0.301 1.00 0.00 H new ATOM 0 HB3 LEU P 229 11.956 3.128 -0.436 1.00 0.00 H new ATOM 0 HG LEU P 229 9.671 1.937 0.720 1.00 0.00 H new ATOM 0 HD11 LEU P 229 7.918 2.453 -0.934 1.00 0.00 H new ATOM 0 HD12 LEU P 229 8.359 3.884 0.028 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.960 3.713 -1.638 1.00 0.00 H new ATOM 0 HD21 LEU P 229 9.595 0.707 -1.411 1.00 0.00 H new ATOM 0 HD22 LEU P 229 10.701 1.899 -2.134 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.258 0.864 -0.799 1.00 0.00 H new ATOM 753 N PRO P 230 11.142 1.968 3.403 1.00 0.00 N ATOM 754 CA PRO P 230 11.322 0.678 4.078 1.00 0.00 C ATOM 755 C PRO P 230 10.824 -0.479 3.220 1.00 0.00 C ATOM 756 O PRO P 230 9.640 -0.815 3.237 1.00 0.00 O ATOM 757 CB PRO P 230 10.478 0.812 5.350 1.00 0.00 C ATOM 758 CG PRO P 230 10.349 2.280 5.571 1.00 0.00 C ATOM 759 CD PRO P 230 10.335 2.903 4.205 1.00 0.00 C ATOM 0 HA PRO P 230 12.371 0.460 4.280 1.00 0.00 H new ATOM 0 HB2 PRO P 230 9.501 0.344 5.227 1.00 0.00 H new ATOM 0 HB3 PRO P 230 10.961 0.326 6.198 1.00 0.00 H new ATOM 0 HG2 PRO P 230 9.435 2.514 6.116 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.180 2.660 6.165 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.321 2.997 3.815 1.00 0.00 H new ATOM 0 HD3 PRO P 230 10.767 3.904 4.214 1.00 0.00 H new ATOM 767 N SER P 231 11.736 -1.078 2.460 1.00 0.00 N ATOM 768 CA SER P 231 11.395 -2.190 1.582 1.00 0.00 C ATOM 769 C SER P 231 10.829 -3.368 2.367 1.00 0.00 C ATOM 770 O SER P 231 11.225 -3.620 3.504 1.00 0.00 O ATOM 771 CB SER P 231 12.627 -2.636 0.791 1.00 0.00 C ATOM 772 OG SER P 231 13.315 -1.522 0.248 1.00 0.00 O ATOM 0 H SER P 231 12.720 -0.810 2.435 1.00 0.00 H new ATOM 0 HA SER P 231 10.627 -1.844 0.891 1.00 0.00 H new ATOM 0 HB2 SER P 231 13.296 -3.199 1.441 1.00 0.00 H new ATOM 0 HB3 SER P 231 12.324 -3.307 -0.013 1.00 0.00 H new ATOM 0 HG SER P 231 14.099 -1.833 -0.251 1.00 0.00 H new