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 27:sc= 0.00264 USER MOD Set 1.2: W 550 HIS : no HE2:sc= -0.269 X(o=-0.27,f=-0.67) 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= -0.964 X(o=-0.96,f=-1.4) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0362 USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot -156:sc= -1.05 USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.268 USER MOD Single : W 562 ASN : amide:sc= -4.8! C(o=-4.8!,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.132 -1.983 -0.662 1.00 0.00 N ATOM 128 CA LEU W 531 -4.920 -2.670 -1.092 1.00 0.00 C ATOM 129 C LEU W 531 -5.262 -3.872 -1.976 1.00 0.00 C ATOM 130 O LEU W 531 -5.884 -4.829 -1.514 1.00 0.00 O ATOM 131 CB LEU W 531 -4.118 -3.133 0.126 1.00 0.00 C ATOM 132 CG LEU W 531 -4.144 -2.180 1.321 1.00 0.00 C ATOM 133 CD1 LEU W 531 -3.945 -2.947 2.618 1.00 0.00 C ATOM 134 CD2 LEU W 531 -3.079 -1.105 1.166 1.00 0.00 C ATOM 0 HA LEU W 531 -4.319 -1.971 -1.674 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -4.500 -4.102 0.446 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -3.082 -3.283 -0.177 1.00 0.00 H new ATOM 0 HG LEU W 531 -5.120 -1.695 1.356 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -3.966 -2.253 3.458 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -4.743 -3.681 2.733 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -2.983 -3.458 2.594 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -3.111 -0.435 2.025 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -2.096 -1.572 1.107 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -3.266 -0.536 0.255 1.00 0.00 H new ATOM 146 N PRO W 532 -4.867 -3.835 -3.263 1.00 0.00 N ATOM 147 CA PRO W 532 -5.137 -4.922 -4.215 1.00 0.00 C ATOM 148 C PRO W 532 -4.817 -6.308 -3.642 1.00 0.00 C ATOM 149 O PRO W 532 -4.390 -6.433 -2.494 1.00 0.00 O ATOM 150 CB PRO W 532 -4.221 -4.574 -5.390 1.00 0.00 C ATOM 151 CG PRO W 532 -4.133 -3.092 -5.352 1.00 0.00 C ATOM 152 CD PRO W 532 -4.134 -2.723 -3.897 1.00 0.00 C ATOM 0 HA PRO W 532 -6.191 -4.989 -4.484 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -3.239 -5.035 -5.281 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -4.634 -4.925 -6.336 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -3.226 -2.741 -5.845 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.975 -2.636 -5.872 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -3.121 -2.634 -3.504 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.628 -1.767 -3.725 1.00 0.00 H new ATOM 160 N PRO W 533 -5.034 -7.374 -4.433 1.00 0.00 N ATOM 161 CA PRO W 533 -4.792 -8.756 -4.011 1.00 0.00 C ATOM 162 C PRO W 533 -3.589 -8.940 -3.106 1.00 0.00 C ATOM 163 O PRO W 533 -3.714 -9.384 -1.964 1.00 0.00 O ATOM 164 CB PRO W 533 -4.579 -9.463 -5.339 1.00 0.00 C ATOM 165 CG PRO W 533 -5.512 -8.767 -6.267 1.00 0.00 C ATOM 166 CD PRO W 533 -5.549 -7.327 -5.820 1.00 0.00 C ATOM 0 HA PRO W 533 -5.614 -9.138 -3.406 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.545 -9.380 -5.675 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -4.806 -10.527 -5.267 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -5.168 -8.846 -7.298 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.506 -9.213 -6.228 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -4.929 -6.695 -6.456 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -6.560 -6.922 -5.858 1.00 0.00 H new ATOM 174 N ARG W 534 -2.429 -8.620 -3.629 1.00 0.00 N ATOM 175 CA ARG W 534 -1.189 -8.768 -2.885 1.00 0.00 C ATOM 176 C ARG W 534 -0.534 -7.419 -2.658 1.00 0.00 C ATOM 177 O ARG W 534 0.471 -7.088 -3.287 1.00 0.00 O ATOM 178 CB ARG W 534 -0.240 -9.701 -3.636 1.00 0.00 C ATOM 179 CG ARG W 534 -0.693 -11.151 -3.625 1.00 0.00 C ATOM 180 CD ARG W 534 -0.311 -11.844 -2.326 1.00 0.00 C ATOM 181 NE ARG W 534 1.018 -12.444 -2.395 1.00 0.00 N ATOM 182 CZ ARG W 534 1.534 -13.205 -1.436 1.00 0.00 C ATOM 183 NH1 ARG W 534 0.833 -13.457 -0.338 1.00 0.00 N ATOM 184 NH2 ARG W 534 2.750 -13.714 -1.573 1.00 0.00 N ATOM 0 H ARG W 534 -2.312 -8.252 -4.573 1.00 0.00 H new ATOM 0 HA ARG W 534 -1.417 -9.202 -1.912 1.00 0.00 H new ATOM 0 HB2 ARG W 534 -0.150 -9.363 -4.668 1.00 0.00 H new ATOM 0 HB3 ARG W 534 0.753 -9.634 -3.191 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.774 -11.197 -3.759 1.00 0.00 H new ATOM 0 HG3 ARG W 534 -0.245 -11.680 -4.466 1.00 0.00 H new ATOM 0 HD2 ARG W 534 -0.341 -11.124 -1.509 1.00 0.00 H new ATOM 0 HD3 ARG W 534 -1.046 -12.616 -2.098 1.00 0.00 H new ATOM 0 HE ARG W 534 1.582 -12.269 -3.226 1.00 0.00 H new ATOM 0 HH11 ARG W 534 -0.103 -13.066 -0.230 1.00 0.00 H new ATOM 0 HH12 ARG W 534 1.230 -14.041 0.398 1.00 0.00 H new ATOM 0 HH21 ARG W 534 3.291 -13.522 -2.416 1.00 0.00 H new ATOM 0 HH22 ARG W 534 3.144 -14.298 -0.836 1.00 0.00 H new ATOM 198 N TRP W 535 -1.116 -6.640 -1.758 1.00 0.00 N ATOM 199 CA TRP W 535 -0.593 -5.320 -1.458 1.00 0.00 C ATOM 200 C TRP W 535 -1.028 -4.839 -0.079 1.00 0.00 C ATOM 201 O TRP W 535 -2.077 -5.229 0.430 1.00 0.00 O ATOM 202 CB TRP W 535 -1.052 -4.333 -2.525 1.00 0.00 C ATOM 203 CG TRP W 535 -0.307 -4.483 -3.811 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.657 -5.259 -4.878 1.00 0.00 C ATOM 205 CD2 TRP W 535 0.923 -3.848 -4.161 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.278 -5.136 -5.875 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.259 -4.273 -5.458 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.769 -2.954 -3.503 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.409 -3.832 -6.111 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.910 -2.518 -4.149 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.220 -2.957 -5.443 1.00 0.00 C ATOM 0 H TRP W 535 -1.947 -6.900 -1.226 1.00 0.00 H new ATOM 0 HA TRP W 535 0.495 -5.382 -1.456 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -2.117 -4.473 -2.709 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.924 -3.317 -2.153 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.540 -5.879 -4.930 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.248 -5.609 -6.778 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.536 -2.609 -2.506 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.651 -4.169 -7.108 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.573 -1.828 -3.649 1.00 0.00 H new ATOM 0 HH2 TRP W 535 4.118 -2.597 -5.923 1.00 0.00 H new ATOM 222 N SER W 536 -0.205 -3.979 0.509 1.00 0.00 N ATOM 223 CA SER W 536 -0.482 -3.420 1.824 1.00 0.00 C ATOM 224 C SER W 536 0.037 -1.990 1.904 1.00 0.00 C ATOM 225 O SER W 536 0.460 -1.419 0.900 1.00 0.00 O ATOM 226 CB SER W 536 0.168 -4.278 2.913 1.00 0.00 C ATOM 227 OG SER W 536 -0.728 -5.267 3.386 1.00 0.00 O ATOM 0 H SER W 536 0.666 -3.652 0.091 1.00 0.00 H new ATOM 0 HA SER W 536 -1.561 -3.414 1.982 1.00 0.00 H new ATOM 0 HB2 SER W 536 1.065 -4.755 2.518 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.483 -3.643 3.741 1.00 0.00 H new ATOM 0 HG SER W 536 -1.369 -5.492 2.680 1.00 0.00 H new ATOM 233 N MET W 537 0.003 -1.412 3.098 1.00 0.00 N ATOM 234 CA MET W 537 0.473 -0.047 3.288 1.00 0.00 C ATOM 235 C MET W 537 1.048 0.143 4.688 1.00 0.00 C ATOM 236 O MET W 537 0.454 -0.281 5.679 1.00 0.00 O ATOM 237 CB MET W 537 -0.669 0.941 3.051 1.00 0.00 C ATOM 238 CG MET W 537 -0.770 1.422 1.612 1.00 0.00 C ATOM 239 SD MET W 537 -0.481 3.194 1.452 1.00 0.00 S ATOM 240 CE MET W 537 -2.155 3.823 1.570 1.00 0.00 C ATOM 0 H MET W 537 -0.343 -1.864 3.944 1.00 0.00 H new ATOM 0 HA MET W 537 1.266 0.144 2.565 1.00 0.00 H new ATOM 0 HB2 MET W 537 -1.610 0.470 3.335 1.00 0.00 H new ATOM 0 HB3 MET W 537 -0.534 1.803 3.705 1.00 0.00 H new ATOM 0 HG2 MET W 537 -0.046 0.883 1.001 1.00 0.00 H new ATOM 0 HG3 MET W 537 -1.759 1.182 1.221 1.00 0.00 H new ATOM 0 HE1 MET W 537 -2.142 4.910 1.488 1.00 0.00 H new ATOM 0 HE2 MET W 537 -2.758 3.406 0.764 1.00 0.00 H new ATOM 0 HE3 MET W 537 -2.584 3.537 2.530 1.00 0.00 H new ATOM 250 N GLN W 538 2.210 0.785 4.757 1.00 0.00 N ATOM 251 CA GLN W 538 2.873 1.035 6.030 1.00 0.00 C ATOM 252 C GLN W 538 3.595 2.378 6.010 1.00 0.00 C ATOM 253 O GLN W 538 4.177 2.764 4.997 1.00 0.00 O ATOM 254 CB GLN W 538 3.868 -0.086 6.339 1.00 0.00 C ATOM 255 CG GLN W 538 3.408 -1.020 7.445 1.00 0.00 C ATOM 256 CD GLN W 538 4.027 -0.683 8.786 1.00 0.00 C ATOM 257 OE1 GLN W 538 3.404 -0.029 9.623 1.00 0.00 O ATOM 258 NE2 GLN W 538 5.261 -1.127 8.997 1.00 0.00 N ATOM 0 H GLN W 538 2.712 1.142 3.944 1.00 0.00 H new ATOM 0 HA GLN W 538 2.112 1.062 6.810 1.00 0.00 H new ATOM 0 HB2 GLN W 538 4.041 -0.667 5.433 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.824 0.356 6.622 1.00 0.00 H new ATOM 0 HG2 GLN W 538 2.322 -0.972 7.528 1.00 0.00 H new ATOM 0 HG3 GLN W 538 3.663 -2.046 7.179 1.00 0.00 H new ATOM 0 HE21 GLN W 538 5.740 -1.665 8.275 1.00 0.00 H new ATOM 0 HE22 GLN W 538 5.730 -0.930 9.881 1.00 0.00 H new ATOM 267 N VAL W 539 3.553 3.086 7.133 1.00 0.00 N ATOM 268 CA VAL W 539 4.205 4.385 7.242 1.00 0.00 C ATOM 269 C VAL W 539 5.714 4.228 7.393 1.00 0.00 C ATOM 270 O VAL W 539 6.187 3.340 8.103 1.00 0.00 O ATOM 271 CB VAL W 539 3.663 5.188 8.439 1.00 0.00 C ATOM 272 CG1 VAL W 539 4.264 6.584 8.465 1.00 0.00 C ATOM 273 CG2 VAL W 539 2.145 5.252 8.396 1.00 0.00 C ATOM 0 H VAL W 539 3.074 2.782 7.981 1.00 0.00 H new ATOM 0 HA VAL W 539 3.986 4.927 6.322 1.00 0.00 H new ATOM 0 HB VAL W 539 3.955 4.677 9.356 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.868 7.135 9.318 1.00 0.00 H new ATOM 0 HG12 VAL W 539 5.348 6.512 8.551 1.00 0.00 H new ATOM 0 HG13 VAL W 539 4.007 7.108 7.544 1.00 0.00 H new ATOM 0 HG21 VAL W 539 1.781 5.823 9.250 1.00 0.00 H new ATOM 0 HG22 VAL W 539 1.827 5.737 7.473 1.00 0.00 H new ATOM 0 HG23 VAL W 539 1.737 4.242 8.435 1.00 0.00 H new ATOM 283 N ALA W 540 6.467 5.092 6.719 1.00 0.00 N ATOM 284 CA ALA W 540 7.923 5.043 6.778 1.00 0.00 C ATOM 285 C ALA W 540 8.489 6.228 7.553 1.00 0.00 C ATOM 286 O ALA W 540 7.788 7.208 7.807 1.00 0.00 O ATOM 287 CB ALA W 540 8.503 5.006 5.372 1.00 0.00 C ATOM 0 H ALA W 540 6.093 5.833 6.127 1.00 0.00 H new ATOM 0 HA ALA W 540 8.208 4.133 7.306 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.591 4.970 5.428 1.00 0.00 H new ATOM 0 HB2 ALA W 540 8.137 4.122 4.850 1.00 0.00 H new ATOM 0 HB3 ALA W 540 8.197 5.900 4.829 1.00 0.00 H new ATOM 293 N PRO W 541 9.775 6.155 7.938 1.00 0.00 N ATOM 294 CA PRO W 541 10.438 7.228 8.683 1.00 0.00 C ATOM 295 C PRO W 541 10.628 8.477 7.830 1.00 0.00 C ATOM 296 O PRO W 541 10.725 9.588 8.348 1.00 0.00 O ATOM 297 CB PRO W 541 11.793 6.623 9.056 1.00 0.00 C ATOM 298 CG PRO W 541 12.037 5.574 8.027 1.00 0.00 C ATOM 299 CD PRO W 541 10.684 5.024 7.670 1.00 0.00 C ATOM 0 HA PRO W 541 9.855 7.551 9.545 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.579 7.378 9.046 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.773 6.196 10.059 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.531 5.994 7.151 1.00 0.00 H new ATOM 0 HG3 PRO W 541 12.687 4.790 8.415 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.640 4.711 6.627 1.00 0.00 H new ATOM 0 HD3 PRO W 541 10.432 4.153 8.275 1.00 0.00 H new ATOM 307 N ASN W 542 10.675 8.279 6.517 1.00 0.00 N ATOM 308 CA ASN W 542 10.847 9.383 5.582 1.00 0.00 C ATOM 309 C ASN W 542 9.805 10.467 5.830 1.00 0.00 C ATOM 310 O ASN W 542 10.092 11.658 5.711 1.00 0.00 O ATOM 311 CB ASN W 542 10.738 8.871 4.145 1.00 0.00 C ATOM 312 CG ASN W 542 10.804 9.988 3.124 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.322 11.071 3.400 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.274 9.729 1.935 1.00 0.00 N ATOM 0 H ASN W 542 10.596 7.362 6.076 1.00 0.00 H new ATOM 0 HA ASN W 542 11.836 9.815 5.735 1.00 0.00 H new ATOM 0 HB2 ASN W 542 11.542 8.161 3.954 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.800 8.329 4.026 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.285 10.442 1.205 1.00 0.00 H new ATOM 0 HD22 ASN W 542 9.855 8.817 1.751 1.00 0.00 H new ATOM 321 N GLY W 543 8.593 10.046 6.180 1.00 0.00 N ATOM 322 CA GLY W 543 7.528 10.994 6.445 1.00 0.00 C ATOM 323 C GLY W 543 6.254 10.687 5.678 1.00 0.00 C ATOM 324 O GLY W 543 5.216 11.297 5.929 1.00 0.00 O ATOM 0 H GLY W 543 8.331 9.066 6.284 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.310 10.998 7.513 1.00 0.00 H new ATOM 0 HA3 GLY W 543 7.869 11.996 6.186 1.00 0.00 H new ATOM 328 N ARG W 544 6.325 9.745 4.740 1.00 0.00 N ATOM 329 CA ARG W 544 5.157 9.379 3.947 1.00 0.00 C ATOM 330 C ARG W 544 4.920 7.875 3.971 1.00 0.00 C ATOM 331 O ARG W 544 5.838 7.092 4.218 1.00 0.00 O ATOM 332 CB ARG W 544 5.318 9.862 2.504 1.00 0.00 C ATOM 333 CG ARG W 544 6.349 9.081 1.707 1.00 0.00 C ATOM 334 CD ARG W 544 7.321 10.009 0.999 1.00 0.00 C ATOM 335 NE ARG W 544 6.630 10.995 0.173 1.00 0.00 N ATOM 336 CZ ARG W 544 7.253 11.942 -0.523 1.00 0.00 C ATOM 337 NH1 ARG W 544 8.575 12.031 -0.490 1.00 0.00 N ATOM 338 NH2 ARG W 544 6.552 12.799 -1.252 1.00 0.00 N ATOM 0 H ARG W 544 7.173 9.226 4.513 1.00 0.00 H new ATOM 0 HA ARG W 544 4.289 9.866 4.391 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.355 9.795 1.999 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.600 10.915 2.513 1.00 0.00 H new ATOM 0 HG2 ARG W 544 6.898 8.416 2.373 1.00 0.00 H new ATOM 0 HG3 ARG W 544 5.844 8.452 0.974 1.00 0.00 H new ATOM 0 HD2 ARG W 544 7.937 10.522 1.738 1.00 0.00 H new ATOM 0 HD3 ARG W 544 7.995 9.421 0.375 1.00 0.00 H new ATOM 0 HE ARG W 544 5.612 10.955 0.127 1.00 0.00 H new ATOM 0 HH11 ARG W 544 9.117 11.373 0.070 1.00 0.00 H new ATOM 0 HH12 ARG W 544 9.051 12.758 -1.024 1.00 0.00 H new ATOM 0 HH21 ARG W 544 5.535 12.732 -1.279 1.00 0.00 H new ATOM 0 HH22 ARG W 544 7.030 13.525 -1.786 1.00 0.00 H new ATOM 352 N THR W 545 3.679 7.481 3.712 1.00 0.00 N ATOM 353 CA THR W 545 3.306 6.074 3.701 1.00 0.00 C ATOM 354 C THR W 545 3.630 5.431 2.363 1.00 0.00 C ATOM 355 O THR W 545 3.544 6.073 1.316 1.00 0.00 O ATOM 356 CB THR W 545 1.808 5.879 3.986 1.00 0.00 C ATOM 357 OG1 THR W 545 1.051 6.936 3.383 1.00 0.00 O ATOM 358 CG2 THR W 545 1.537 5.845 5.483 1.00 0.00 C ATOM 0 H THR W 545 2.911 8.120 3.506 1.00 0.00 H new ATOM 0 HA THR W 545 3.886 5.596 4.490 1.00 0.00 H new ATOM 0 HB THR W 545 1.504 4.924 3.558 1.00 0.00 H new ATOM 0 HG1 THR W 545 0.098 6.803 3.568 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.470 5.706 5.657 1.00 0.00 H new ATOM 0 HG22 THR W 545 2.088 5.020 5.934 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.858 6.785 5.932 1.00 0.00 H new ATOM 366 N PHE W 546 3.999 4.158 2.400 1.00 0.00 N ATOM 367 CA PHE W 546 4.332 3.431 1.187 1.00 0.00 C ATOM 368 C PHE W 546 3.445 2.200 1.029 1.00 0.00 C ATOM 369 O PHE W 546 2.526 1.978 1.817 1.00 0.00 O ATOM 370 CB PHE W 546 5.801 3.013 1.208 1.00 0.00 C ATOM 371 CG PHE W 546 6.215 2.348 2.488 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.449 3.097 3.631 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.372 0.973 2.547 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.832 2.483 4.808 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.755 0.355 3.723 1.00 0.00 C ATOM 376 CZ PHE W 546 6.984 1.111 4.855 1.00 0.00 C ATOM 0 H PHE W 546 4.075 3.610 3.257 1.00 0.00 H new ATOM 0 HA PHE W 546 4.160 4.092 0.338 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.989 2.333 0.377 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.424 3.893 1.047 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.331 4.170 3.601 1.00 0.00 H new ATOM 0 HD2 PHE W 546 6.193 0.377 1.664 1.00 0.00 H new ATOM 0 HE1 PHE W 546 7.013 3.076 5.692 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.875 -0.718 3.756 1.00 0.00 H new ATOM 0 HZ PHE W 546 7.281 0.631 5.775 1.00 0.00 H new ATOM 386 N PHE W 547 3.735 1.397 0.010 1.00 0.00 N ATOM 387 CA PHE W 547 2.978 0.184 -0.249 1.00 0.00 C ATOM 388 C PHE W 547 3.862 -1.036 -0.047 1.00 0.00 C ATOM 389 O PHE W 547 5.084 -0.921 0.041 1.00 0.00 O ATOM 390 CB PHE W 547 2.413 0.197 -1.671 1.00 0.00 C ATOM 391 CG PHE W 547 0.978 0.634 -1.736 1.00 0.00 C ATOM 392 CD1 PHE W 547 0.648 1.978 -1.710 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.041 -0.302 -1.821 1.00 0.00 C ATOM 394 CE1 PHE W 547 -0.671 2.383 -1.769 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.362 0.097 -1.879 1.00 0.00 C ATOM 396 CZ PHE W 547 -1.678 1.441 -1.853 1.00 0.00 C ATOM 0 H PHE W 547 4.493 1.568 -0.651 1.00 0.00 H new ATOM 0 HA PHE W 547 2.145 0.138 0.453 1.00 0.00 H new ATOM 0 HB2 PHE W 547 3.017 0.863 -2.288 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.501 -0.802 -2.099 1.00 0.00 H new ATOM 0 HD1 PHE W 547 1.431 2.719 -1.643 1.00 0.00 H new ATOM 0 HD2 PHE W 547 0.201 -1.354 -1.842 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -0.915 3.435 -1.749 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.147 -0.642 -1.945 1.00 0.00 H new ATOM 0 HZ PHE W 547 -2.710 1.755 -1.898 1.00 0.00 H new ATOM 406 N ILE W 548 3.241 -2.201 0.041 1.00 0.00 N ATOM 407 CA ILE W 548 3.981 -3.437 0.248 1.00 0.00 C ATOM 408 C ILE W 548 3.553 -4.514 -0.743 1.00 0.00 C ATOM 409 O ILE W 548 2.459 -5.065 -0.643 1.00 0.00 O ATOM 410 CB ILE W 548 3.783 -3.951 1.684 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.279 -2.909 2.688 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.492 -5.286 1.888 1.00 0.00 C ATOM 413 CD1 ILE W 548 4.360 -3.417 4.112 1.00 0.00 C ATOM 0 H ILE W 548 2.230 -2.318 -0.027 1.00 0.00 H new ATOM 0 HA ILE W 548 5.036 -3.217 0.085 1.00 0.00 H new ATOM 0 HB ILE W 548 2.718 -4.114 1.851 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.266 -2.563 2.380 1.00 0.00 H new ATOM 0 HG13 ILE W 548 3.615 -2.045 2.658 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.337 -5.628 2.911 1.00 0.00 H new ATOM 0 HG22 ILE W 548 4.087 -6.023 1.194 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.559 -5.163 1.705 1.00 0.00 H new ATOM 0 HD11 ILE W 548 4.720 -2.620 4.763 1.00 0.00 H new ATOM 0 HD12 ILE W 548 3.371 -3.736 4.441 1.00 0.00 H new ATOM 0 HD13 ILE W 548 5.048 -4.261 4.159 1.00 0.00 H new ATOM 425 N ASP W 549 4.430 -4.812 -1.693 1.00 0.00 N ATOM 426 CA ASP W 549 4.151 -5.826 -2.702 1.00 0.00 C ATOM 427 C ASP W 549 4.459 -7.221 -2.167 1.00 0.00 C ATOM 428 O ASP W 549 5.621 -7.585 -1.983 1.00 0.00 O ATOM 429 CB ASP W 549 4.973 -5.551 -3.964 1.00 0.00 C ATOM 430 CG ASP W 549 4.828 -6.645 -5.004 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.677 -6.966 -5.372 1.00 0.00 O ATOM 432 OD2 ASP W 549 5.863 -7.182 -5.451 1.00 0.00 O ATOM 0 H ASP W 549 5.342 -4.365 -1.786 1.00 0.00 H new ATOM 0 HA ASP W 549 3.091 -5.781 -2.951 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.661 -4.600 -4.396 1.00 0.00 H new ATOM 0 HB3 ASP W 549 6.024 -5.449 -3.694 1.00 0.00 H new ATOM 437 N HIS W 550 3.410 -7.999 -1.921 1.00 0.00 N ATOM 438 CA HIS W 550 3.566 -9.355 -1.408 1.00 0.00 C ATOM 439 C HIS W 550 3.922 -10.324 -2.532 1.00 0.00 C ATOM 440 O HIS W 550 4.534 -11.366 -2.296 1.00 0.00 O ATOM 441 CB HIS W 550 2.281 -9.813 -0.716 1.00 0.00 C ATOM 442 CG HIS W 550 1.968 -9.053 0.534 1.00 0.00 C ATOM 443 ND1 HIS W 550 2.008 -9.658 1.766 1.00 0.00 N ATOM 444 CD2 HIS W 550 1.616 -7.752 0.690 1.00 0.00 C ATOM 445 CE1 HIS W 550 1.682 -8.724 2.639 1.00 0.00 C ATOM 446 NE2 HIS W 550 1.435 -7.552 2.035 1.00 0.00 N ATOM 0 H HIS W 550 2.442 -7.713 -2.069 1.00 0.00 H new ATOM 0 HA HIS W 550 4.380 -9.350 -0.683 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.448 -9.710 -1.411 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.366 -10.873 -0.475 1.00 0.00 H new ATOM 0 HD1 HIS W 550 2.242 -10.631 1.965 1.00 0.00 H new ATOM 0 HD2 HIS W 550 1.501 -7.017 -0.093 1.00 0.00 H new ATOM 0 HE1 HIS W 550 1.622 -8.883 3.706 1.00 0.00 H new ATOM 454 N ALA W 551 3.532 -9.974 -3.753 1.00 0.00 N ATOM 455 CA ALA W 551 3.808 -10.813 -4.913 1.00 0.00 C ATOM 456 C ALA W 551 5.304 -11.057 -5.076 1.00 0.00 C ATOM 457 O ALA W 551 5.722 -12.106 -5.567 1.00 0.00 O ATOM 458 CB ALA W 551 3.234 -10.176 -6.170 1.00 0.00 C ATOM 0 H ALA W 551 3.024 -9.115 -3.965 1.00 0.00 H new ATOM 0 HA ALA W 551 3.328 -11.779 -4.754 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.446 -10.812 -7.030 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.155 -10.062 -6.060 1.00 0.00 H new ATOM 0 HB3 ALA W 551 3.688 -9.197 -6.322 1.00 0.00 H new ATOM 464 N SER W 552 6.107 -10.083 -4.661 1.00 0.00 N ATOM 465 CA SER W 552 7.559 -10.194 -4.761 1.00 0.00 C ATOM 466 C SER W 552 8.247 -9.585 -3.542 1.00 0.00 C ATOM 467 O SER W 552 9.430 -9.247 -3.590 1.00 0.00 O ATOM 468 CB SER W 552 8.052 -9.505 -6.034 1.00 0.00 C ATOM 469 OG SER W 552 8.728 -10.420 -6.880 1.00 0.00 O ATOM 0 H SER W 552 5.778 -9.208 -4.252 1.00 0.00 H new ATOM 0 HA SER W 552 7.813 -11.253 -4.801 1.00 0.00 H new ATOM 0 HB2 SER W 552 7.206 -9.069 -6.566 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.721 -8.685 -5.772 1.00 0.00 H new ATOM 0 HG SER W 552 9.032 -9.956 -7.688 1.00 0.00 H new ATOM 475 N ARG W 553 7.500 -9.448 -2.448 1.00 0.00 N ATOM 476 CA ARG W 553 8.041 -8.881 -1.215 1.00 0.00 C ATOM 477 C ARG W 553 8.818 -7.596 -1.492 1.00 0.00 C ATOM 478 O ARG W 553 10.050 -7.592 -1.485 1.00 0.00 O ATOM 479 CB ARG W 553 8.945 -9.896 -0.511 1.00 0.00 C ATOM 480 CG ARG W 553 8.503 -11.340 -0.692 1.00 0.00 C ATOM 481 CD ARG W 553 7.274 -11.655 0.145 1.00 0.00 C ATOM 482 NE ARG W 553 6.442 -12.686 -0.469 1.00 0.00 N ATOM 483 CZ ARG W 553 6.683 -13.989 -0.362 1.00 0.00 C ATOM 484 NH1 ARG W 553 7.729 -14.418 0.330 1.00 0.00 N ATOM 485 NH2 ARG W 553 5.878 -14.864 -0.947 1.00 0.00 N ATOM 0 H ARG W 553 6.519 -9.722 -2.391 1.00 0.00 H new ATOM 0 HA ARG W 553 7.201 -8.639 -0.564 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.962 -9.787 -0.889 1.00 0.00 H new ATOM 0 HB3 ARG W 553 8.974 -9.665 0.554 1.00 0.00 H new ATOM 0 HG2 ARG W 553 8.286 -11.526 -1.744 1.00 0.00 H new ATOM 0 HG3 ARG W 553 9.317 -12.009 -0.411 1.00 0.00 H new ATOM 0 HD2 ARG W 553 7.585 -11.984 1.136 1.00 0.00 H new ATOM 0 HD3 ARG W 553 6.686 -10.748 0.280 1.00 0.00 H new ATOM 0 HE ARG W 553 5.630 -12.390 -1.011 1.00 0.00 H new ATOM 0 HH11 ARG W 553 8.351 -13.748 0.782 1.00 0.00 H new ATOM 0 HH12 ARG W 553 7.912 -15.418 0.411 1.00 0.00 H new ATOM 0 HH21 ARG W 553 5.072 -14.538 -1.480 1.00 0.00 H new ATOM 0 HH22 ARG W 553 6.064 -15.863 -0.864 1.00 0.00 H new ATOM 499 N ARG W 554 8.092 -6.510 -1.735 1.00 0.00 N ATOM 500 CA ARG W 554 8.713 -5.220 -2.012 1.00 0.00 C ATOM 501 C ARG W 554 7.827 -4.076 -1.529 1.00 0.00 C ATOM 502 O ARG W 554 6.801 -4.304 -0.889 1.00 0.00 O ATOM 503 CB ARG W 554 8.985 -5.071 -3.510 1.00 0.00 C ATOM 504 CG ARG W 554 9.852 -6.179 -4.084 1.00 0.00 C ATOM 505 CD ARG W 554 10.377 -5.815 -5.464 1.00 0.00 C ATOM 506 NE ARG W 554 11.824 -5.612 -5.463 1.00 0.00 N ATOM 507 CZ ARG W 554 12.471 -4.915 -6.392 1.00 0.00 C ATOM 508 NH1 ARG W 554 11.802 -4.353 -7.390 1.00 0.00 N ATOM 509 NH2 ARG W 554 13.787 -4.779 -6.322 1.00 0.00 N ATOM 0 H ARG W 554 7.072 -6.498 -1.746 1.00 0.00 H new ATOM 0 HA ARG W 554 9.659 -5.177 -1.472 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.035 -5.052 -4.043 1.00 0.00 H new ATOM 0 HB3 ARG W 554 9.470 -4.112 -3.689 1.00 0.00 H new ATOM 0 HG2 ARG W 554 10.690 -6.372 -3.414 1.00 0.00 H new ATOM 0 HG3 ARG W 554 9.274 -7.101 -4.145 1.00 0.00 H new ATOM 0 HD2 ARG W 554 10.122 -6.606 -6.169 1.00 0.00 H new ATOM 0 HD3 ARG W 554 9.884 -4.907 -5.812 1.00 0.00 H new ATOM 0 HE ARG W 554 12.368 -6.028 -4.707 1.00 0.00 H new ATOM 0 HH11 ARG W 554 10.789 -4.455 -7.446 1.00 0.00 H new ATOM 0 HH12 ARG W 554 12.301 -3.819 -8.101 1.00 0.00 H new ATOM 0 HH21 ARG W 554 14.304 -5.209 -5.555 1.00 0.00 H new ATOM 0 HH22 ARG W 554 14.283 -4.244 -7.035 1.00 0.00 H new ATOM 523 N THR W 555 8.227 -2.848 -1.839 1.00 0.00 N ATOM 524 CA THR W 555 7.465 -1.674 -1.434 1.00 0.00 C ATOM 525 C THR W 555 7.555 -0.566 -2.476 1.00 0.00 C ATOM 526 O THR W 555 8.484 -0.530 -3.283 1.00 0.00 O ATOM 527 CB THR W 555 7.951 -1.120 -0.083 1.00 0.00 C ATOM 528 OG1 THR W 555 9.319 -0.703 -0.186 1.00 0.00 O ATOM 529 CG2 THR W 555 7.817 -2.169 1.010 1.00 0.00 C ATOM 0 H THR W 555 9.074 -2.640 -2.369 1.00 0.00 H new ATOM 0 HA THR W 555 6.429 -1.999 -1.337 1.00 0.00 H new ATOM 0 HB THR W 555 7.330 -0.263 0.178 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.734 -0.719 0.702 1.00 0.00 H new ATOM 0 HG21 THR W 555 8.166 -1.755 1.956 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.772 -2.463 1.106 1.00 0.00 H new ATOM 0 HG23 THR W 555 8.417 -3.042 0.752 1.00 0.00 H new ATOM 537 N THR W 556 6.584 0.339 -2.448 1.00 0.00 N ATOM 538 CA THR W 556 6.550 1.454 -3.383 1.00 0.00 C ATOM 539 C THR W 556 5.853 2.665 -2.774 1.00 0.00 C ATOM 540 O THR W 556 5.165 2.558 -1.759 1.00 0.00 O ATOM 541 CB THR W 556 5.836 1.072 -4.692 1.00 0.00 C ATOM 542 OG1 THR W 556 5.796 2.199 -5.576 1.00 0.00 O ATOM 543 CG2 THR W 556 4.420 0.592 -4.412 1.00 0.00 C ATOM 0 H THR W 556 5.808 0.321 -1.786 1.00 0.00 H new ATOM 0 HA THR W 556 7.587 1.708 -3.604 1.00 0.00 H new ATOM 0 HB THR W 556 6.393 0.262 -5.162 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.342 1.947 -6.407 1.00 0.00 H new ATOM 0 HG21 THR W 556 3.933 0.327 -5.351 1.00 0.00 H new ATOM 0 HG22 THR W 556 4.454 -0.282 -3.762 1.00 0.00 H new ATOM 0 HG23 THR W 556 3.857 1.387 -3.923 1.00 0.00 H new ATOM 551 N TRP W 557 6.050 3.818 -3.399 1.00 0.00 N ATOM 552 CA TRP W 557 5.458 5.064 -2.928 1.00 0.00 C ATOM 553 C TRP W 557 4.082 5.311 -3.543 1.00 0.00 C ATOM 554 O TRP W 557 3.322 6.150 -3.059 1.00 0.00 O ATOM 555 CB TRP W 557 6.382 6.232 -3.265 1.00 0.00 C ATOM 556 CG TRP W 557 7.579 6.309 -2.374 1.00 0.00 C ATOM 557 CD1 TRP W 557 8.885 6.399 -2.757 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.578 6.297 -0.945 1.00 0.00 C ATOM 559 NE1 TRP W 557 9.697 6.444 -1.652 1.00 0.00 N ATOM 560 CE2 TRP W 557 8.918 6.385 -0.525 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.573 6.223 0.019 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.276 6.401 0.819 1.00 0.00 C ATOM 563 CZ3 TRP W 557 6.929 6.238 1.355 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.271 6.326 1.744 1.00 0.00 C ATOM 0 H TRP W 557 6.619 3.917 -4.239 1.00 0.00 H new ATOM 0 HA TRP W 557 5.332 4.982 -1.848 1.00 0.00 H new ATOM 0 HB2 TRP W 557 6.712 6.139 -4.300 1.00 0.00 H new ATOM 0 HB3 TRP W 557 5.821 7.164 -3.192 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.229 6.430 -3.780 1.00 0.00 H new ATOM 0 HE1 TRP W 557 10.715 6.511 -1.666 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.535 6.155 -0.273 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.310 6.470 1.121 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.159 6.181 2.111 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.518 6.335 2.795 1.00 0.00 H new ATOM 575 N ILE W 558 3.770 4.596 -4.617 1.00 0.00 N ATOM 576 CA ILE W 558 2.491 4.768 -5.294 1.00 0.00 C ATOM 577 C ILE W 558 1.625 3.519 -5.192 1.00 0.00 C ATOM 578 O ILE W 558 2.125 2.396 -5.233 1.00 0.00 O ATOM 579 CB ILE W 558 2.700 5.118 -6.776 1.00 0.00 C ATOM 580 CG1 ILE W 558 3.651 6.312 -6.901 1.00 0.00 C ATOM 581 CG2 ILE W 558 1.367 5.405 -7.452 1.00 0.00 C ATOM 582 CD1 ILE W 558 3.010 7.644 -6.572 1.00 0.00 C ATOM 0 H ILE W 558 4.381 3.895 -5.036 1.00 0.00 H new ATOM 0 HA ILE W 558 1.977 5.589 -4.794 1.00 0.00 H new ATOM 0 HB ILE W 558 3.151 4.264 -7.282 1.00 0.00 H new ATOM 0 HG12 ILE W 558 4.503 6.156 -6.239 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.041 6.349 -7.918 1.00 0.00 H new ATOM 0 HG21 ILE W 558 1.536 5.651 -8.500 1.00 0.00 H new ATOM 0 HG22 ILE W 558 0.728 4.525 -7.384 1.00 0.00 H new ATOM 0 HG23 ILE W 558 0.881 6.245 -6.956 1.00 0.00 H new ATOM 0 HD11 ILE W 558 3.747 8.440 -6.684 1.00 0.00 H new ATOM 0 HD12 ILE W 558 2.176 7.824 -7.250 1.00 0.00 H new ATOM 0 HD13 ILE W 558 2.645 7.629 -5.545 1.00 0.00 H new ATOM 594 N ASP W 559 0.318 3.726 -5.064 1.00 0.00 N ATOM 595 CA ASP W 559 -0.624 2.619 -4.960 1.00 0.00 C ATOM 596 C ASP W 559 -0.850 1.972 -6.326 1.00 0.00 C ATOM 597 O ASP W 559 -0.917 2.664 -7.343 1.00 0.00 O ATOM 598 CB ASP W 559 -1.957 3.106 -4.382 1.00 0.00 C ATOM 599 CG ASP W 559 -2.739 3.965 -5.358 1.00 0.00 C ATOM 600 OD1 ASP W 559 -3.102 3.454 -6.438 1.00 0.00 O ATOM 601 OD2 ASP W 559 -2.987 5.147 -5.042 1.00 0.00 O ATOM 0 H ASP W 559 -0.112 4.650 -5.030 1.00 0.00 H new ATOM 0 HA ASP W 559 -0.200 1.872 -4.289 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.561 2.245 -4.097 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -1.767 3.677 -3.473 1.00 0.00 H new ATOM 606 N PRO W 560 -0.973 0.635 -6.371 1.00 0.00 N ATOM 607 CA PRO W 560 -1.194 -0.091 -7.612 1.00 0.00 C ATOM 608 C PRO W 560 -2.671 -0.172 -7.977 1.00 0.00 C ATOM 609 O PRO W 560 -3.026 -0.349 -9.142 1.00 0.00 O ATOM 610 CB PRO W 560 -0.637 -1.482 -7.316 1.00 0.00 C ATOM 611 CG PRO W 560 -0.625 -1.624 -5.823 1.00 0.00 C ATOM 612 CD PRO W 560 -0.911 -0.272 -5.216 1.00 0.00 C ATOM 0 HA PRO W 560 -0.718 0.398 -8.462 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -1.255 -2.254 -7.775 1.00 0.00 H new ATOM 0 HB3 PRO W 560 0.367 -1.593 -7.725 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.374 -2.349 -5.505 1.00 0.00 H new ATOM 0 HG3 PRO W 560 0.342 -1.995 -5.485 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -1.849 -0.275 -4.661 1.00 0.00 H new ATOM 0 HD3 PRO W 560 -0.128 0.025 -4.518 1.00 0.00 H new ATOM 620 N ARG W 561 -3.527 -0.042 -6.972 1.00 0.00 N ATOM 621 CA ARG W 561 -4.967 -0.098 -7.181 1.00 0.00 C ATOM 622 C ARG W 561 -5.404 0.900 -8.250 1.00 0.00 C ATOM 623 O ARG W 561 -6.386 0.677 -8.957 1.00 0.00 O ATOM 624 CB ARG W 561 -5.699 0.183 -5.869 1.00 0.00 C ATOM 625 CG ARG W 561 -5.172 1.401 -5.129 1.00 0.00 C ATOM 626 CD ARG W 561 -5.008 1.125 -3.644 1.00 0.00 C ATOM 627 NE ARG W 561 -5.542 2.209 -2.826 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.457 2.243 -1.501 1.00 0.00 C ATOM 629 NH1 ARG W 561 -4.857 1.258 -0.848 1.00 0.00 N ATOM 630 NH2 ARG W 561 -5.971 3.263 -0.828 1.00 0.00 N ATOM 0 H ARG W 561 -3.248 0.103 -6.002 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.223 -1.100 -7.526 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.759 0.325 -6.077 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.615 -0.690 -5.221 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -4.213 1.698 -5.553 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -5.856 2.238 -5.271 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -5.516 0.195 -3.390 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -3.952 0.985 -3.416 1.00 0.00 H new ATOM 0 HE ARG W 561 -6.007 2.984 -3.298 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -4.460 0.472 -1.363 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -4.793 1.286 0.170 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -6.433 4.023 -1.328 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -5.905 3.288 0.190 1.00 0.00 H new ATOM 644 N ASN W 562 -4.666 2.000 -8.367 1.00 0.00 N ATOM 645 CA ASN W 562 -4.979 3.029 -9.353 1.00 0.00 C ATOM 646 C ASN W 562 -3.705 3.670 -9.900 1.00 0.00 C ATOM 647 O ASN W 562 -3.546 3.822 -11.111 1.00 0.00 O ATOM 648 CB ASN W 562 -5.882 4.101 -8.736 1.00 0.00 C ATOM 649 CG ASN W 562 -5.152 4.970 -7.730 1.00 0.00 C ATOM 650 OD1 ASN W 562 -4.436 5.901 -8.101 1.00 0.00 O ATOM 651 ND2 ASN W 562 -5.331 4.671 -6.449 1.00 0.00 N ATOM 0 H ASN W 562 -3.848 2.202 -7.792 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.506 2.553 -10.180 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -6.286 4.731 -9.529 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -6.729 3.620 -8.248 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -4.866 5.222 -5.727 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -5.933 3.891 -6.187 1.00 0.00 H new ATOM 658 N GLY W 563 -2.803 4.042 -8.999 1.00 0.00 N ATOM 659 CA GLY W 563 -1.555 4.661 -9.410 1.00 0.00 C ATOM 660 C GLY W 563 -1.352 6.038 -8.805 1.00 0.00 C ATOM 661 O GLY W 563 -0.710 6.898 -9.407 1.00 0.00 O ATOM 0 H GLY W 563 -2.913 3.926 -7.992 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.724 4.017 -9.122 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.535 4.741 -10.497 1.00 0.00 H new ATOM 727 N GLY P 228 13.079 7.512 1.488 1.00 0.00 N ATOM 728 CA GLY P 228 13.246 6.427 2.437 1.00 0.00 C ATOM 729 C GLY P 228 12.104 5.431 2.388 1.00 0.00 C ATOM 730 O GLY P 228 11.144 5.542 3.150 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.183 5.910 2.232 1.00 0.00 H new ATOM 0 HA3 GLY P 228 13.322 6.838 3.444 1.00 0.00 H new ATOM 734 N LEU P 229 12.207 4.456 1.489 1.00 0.00 N ATOM 735 CA LEU P 229 11.174 3.436 1.346 1.00 0.00 C ATOM 736 C LEU P 229 11.698 2.066 1.775 1.00 0.00 C ATOM 737 O LEU P 229 12.242 1.319 0.964 1.00 0.00 O ATOM 738 CB LEU P 229 10.678 3.381 -0.104 1.00 0.00 C ATOM 739 CG LEU P 229 9.814 2.167 -0.452 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.586 2.113 0.443 1.00 0.00 C ATOM 741 CD2 LEU P 229 9.407 2.207 -1.916 1.00 0.00 C ATOM 0 H LEU P 229 12.995 4.351 0.849 1.00 0.00 H new ATOM 0 HA LEU P 229 10.340 3.703 1.995 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.105 4.285 -0.310 1.00 0.00 H new ATOM 0 HB3 LEU P 229 11.543 3.394 -0.768 1.00 0.00 H new ATOM 0 HG LEU P 229 10.402 1.265 -0.283 1.00 0.00 H new ATOM 0 HD11 LEU P 229 7.983 1.243 0.181 1.00 0.00 H new ATOM 0 HD12 LEU P 229 8.898 2.038 1.485 1.00 0.00 H new ATOM 0 HD13 LEU P 229 7.995 3.019 0.305 1.00 0.00 H new ATOM 0 HD21 LEU P 229 8.793 1.336 -2.147 1.00 0.00 H new ATOM 0 HD22 LEU P 229 8.837 3.115 -2.110 1.00 0.00 H new ATOM 0 HD23 LEU P 229 10.299 2.198 -2.542 1.00 0.00 H new ATOM 753 N PRO P 230 11.537 1.720 3.065 1.00 0.00 N ATOM 754 CA PRO P 230 11.996 0.433 3.599 1.00 0.00 C ATOM 755 C PRO P 230 11.411 -0.750 2.835 1.00 0.00 C ATOM 756 O PRO P 230 10.193 -0.910 2.759 1.00 0.00 O ATOM 757 CB PRO P 230 11.485 0.438 5.044 1.00 0.00 C ATOM 758 CG PRO P 230 11.297 1.877 5.379 1.00 0.00 C ATOM 759 CD PRO P 230 10.897 2.551 4.098 1.00 0.00 C ATOM 0 HA PRO P 230 13.077 0.323 3.517 1.00 0.00 H new ATOM 0 HB2 PRO P 230 10.550 -0.114 5.134 1.00 0.00 H new ATOM 0 HB3 PRO P 230 12.200 -0.034 5.718 1.00 0.00 H new ATOM 0 HG2 PRO P 230 10.529 2.003 6.142 1.00 0.00 H new ATOM 0 HG3 PRO P 230 12.216 2.308 5.777 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.814 2.578 3.979 1.00 0.00 H new ATOM 0 HD3 PRO P 230 11.248 3.582 4.059 1.00 0.00 H new ATOM 767 N SER P 231 12.285 -1.577 2.271 1.00 0.00 N ATOM 768 CA SER P 231 11.851 -2.743 1.513 1.00 0.00 C ATOM 769 C SER P 231 11.100 -3.724 2.407 1.00 0.00 C ATOM 770 O SER P 231 11.137 -3.617 3.633 1.00 0.00 O ATOM 771 CB SER P 231 13.053 -3.438 0.871 1.00 0.00 C ATOM 772 OG SER P 231 13.422 -2.802 -0.341 1.00 0.00 O ATOM 0 H SER P 231 13.297 -1.461 2.325 1.00 0.00 H new ATOM 0 HA SER P 231 11.175 -2.403 0.728 1.00 0.00 H new ATOM 0 HB2 SER P 231 13.896 -3.427 1.562 1.00 0.00 H new ATOM 0 HB3 SER P 231 12.812 -4.484 0.678 1.00 0.00 H new ATOM 0 HG SER P 231 14.193 -3.264 -0.731 1.00 0.00 H new