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 Single : P 231 SER OG : rot 180:sc= 0 USER MOD Single : W 536 SER OG : rot 180:sc= 0 USER MOD Single : W 537 MET CE :methyl -135:sc= -0.105 (180deg=-2.94!) USER MOD Single : W 538 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : W 542 ASN : amide:sc= -4.53 X(o=-4.5,f=-4.6!) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.061 USER MOD Single : W 550 HIS : no HD1:sc= -1.02 K(o=-1,f=-0.37) USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot 180:sc= -3.27! USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.527 USER MOD Single : W 562 ASN : amide:sc= -1.97 X(o=-2,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.402 -2.101 -1.066 1.00 0.00 N ATOM 128 CA LEU W 531 -5.110 -2.721 -1.336 1.00 0.00 C ATOM 129 C LEU W 531 -5.293 -3.987 -2.177 1.00 0.00 C ATOM 130 O LEU W 531 -6.067 -4.871 -1.813 1.00 0.00 O ATOM 131 CB LEU W 531 -4.398 -3.060 -0.024 1.00 0.00 C ATOM 132 CG LEU W 531 -4.719 -2.131 1.148 1.00 0.00 C ATOM 133 CD1 LEU W 531 -3.916 -2.526 2.377 1.00 0.00 C ATOM 134 CD2 LEU W 531 -4.442 -0.684 0.769 1.00 0.00 C ATOM 0 HA LEU W 531 -4.497 -2.014 -1.895 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -4.658 -4.080 0.259 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -3.322 -3.042 -0.197 1.00 0.00 H new ATOM 0 HG LEU W 531 -5.778 -2.228 1.386 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -4.157 -1.854 3.201 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -4.163 -3.549 2.659 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -2.851 -2.458 2.153 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -4.675 -0.036 1.614 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -3.390 -0.572 0.505 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -5.062 -0.406 -0.084 1.00 0.00 H new ATOM 146 N PRO W 532 -4.600 -4.084 -3.324 1.00 0.00 N ATOM 147 CA PRO W 532 -4.712 -5.242 -4.216 1.00 0.00 C ATOM 148 C PRO W 532 -4.559 -6.582 -3.494 1.00 0.00 C ATOM 149 O PRO W 532 -4.487 -6.638 -2.266 1.00 0.00 O ATOM 150 CB PRO W 532 -3.577 -5.033 -5.214 1.00 0.00 C ATOM 151 CG PRO W 532 -3.390 -3.559 -5.255 1.00 0.00 C ATOM 152 CD PRO W 532 -3.672 -3.071 -3.859 1.00 0.00 C ATOM 0 HA PRO W 532 -5.700 -5.297 -4.674 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.667 -5.541 -4.894 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -3.834 -5.429 -6.197 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.376 -3.302 -5.562 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.067 -3.099 -5.974 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -2.761 -3.007 -3.264 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.121 -2.078 -3.864 1.00 0.00 H new ATOM 160 N PRO W 533 -4.542 -7.685 -4.262 1.00 0.00 N ATOM 161 CA PRO W 533 -4.443 -9.049 -3.720 1.00 0.00 C ATOM 162 C PRO W 533 -3.118 -9.385 -3.057 1.00 0.00 C ATOM 163 O PRO W 533 -2.999 -10.412 -2.391 1.00 0.00 O ATOM 164 CB PRO W 533 -4.617 -9.940 -4.950 1.00 0.00 C ATOM 165 CG PRO W 533 -5.206 -9.064 -6.000 1.00 0.00 C ATOM 166 CD PRO W 533 -4.665 -7.696 -5.729 1.00 0.00 C ATOM 0 HA PRO W 533 -5.183 -9.181 -2.931 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.661 -10.352 -5.274 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -5.271 -10.785 -4.733 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -4.928 -9.405 -6.997 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.295 -9.072 -5.952 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -3.704 -7.536 -6.218 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.338 -6.916 -6.085 1.00 0.00 H new ATOM 174 N ARG W 534 -2.122 -8.550 -3.251 1.00 0.00 N ATOM 175 CA ARG W 534 -0.812 -8.819 -2.671 1.00 0.00 C ATOM 176 C ARG W 534 -0.144 -7.550 -2.179 1.00 0.00 C ATOM 177 O ARG W 534 1.053 -7.350 -2.383 1.00 0.00 O ATOM 178 CB ARG W 534 0.086 -9.514 -3.696 1.00 0.00 C ATOM 179 CG ARG W 534 -0.317 -10.951 -3.980 1.00 0.00 C ATOM 180 CD ARG W 534 0.229 -11.901 -2.927 1.00 0.00 C ATOM 181 NE ARG W 534 -0.303 -13.252 -3.079 1.00 0.00 N ATOM 182 CZ ARG W 534 0.226 -14.322 -2.494 1.00 0.00 C ATOM 183 NH1 ARG W 534 1.297 -14.195 -1.721 1.00 0.00 N ATOM 184 NH2 ARG W 534 -0.315 -15.518 -2.681 1.00 0.00 N ATOM 0 H ARG W 534 -2.184 -7.690 -3.796 1.00 0.00 H new ATOM 0 HA ARG W 534 -0.961 -9.474 -1.813 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.066 -8.949 -4.628 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.115 -9.498 -3.336 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.404 -11.026 -4.011 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.051 -11.246 -4.963 1.00 0.00 H new ATOM 0 HD2 ARG W 534 1.317 -11.930 -2.994 1.00 0.00 H new ATOM 0 HD3 ARG W 534 -0.019 -11.523 -1.935 1.00 0.00 H new ATOM 0 HE ARG W 534 -1.126 -13.382 -3.667 1.00 0.00 H new ATOM 0 HH11 ARG W 534 1.715 -13.276 -1.575 1.00 0.00 H new ATOM 0 HH12 ARG W 534 1.702 -15.016 -1.272 1.00 0.00 H new ATOM 0 HH21 ARG W 534 -1.138 -15.618 -3.275 1.00 0.00 H new ATOM 0 HH22 ARG W 534 0.092 -16.338 -2.231 1.00 0.00 H new ATOM 198 N TRP W 535 -0.914 -6.685 -1.538 1.00 0.00 N ATOM 199 CA TRP W 535 -0.362 -5.438 -1.036 1.00 0.00 C ATOM 200 C TRP W 535 -0.923 -5.065 0.330 1.00 0.00 C ATOM 201 O TRP W 535 -1.884 -5.664 0.811 1.00 0.00 O ATOM 202 CB TRP W 535 -0.623 -4.319 -2.034 1.00 0.00 C ATOM 203 CG TRP W 535 0.030 -4.557 -3.357 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.293 -5.523 -4.266 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.124 -3.827 -3.916 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.525 -5.431 -5.363 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.406 -4.395 -5.173 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.889 -2.742 -3.478 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.422 -3.913 -5.994 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.897 -2.267 -4.294 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.155 -2.851 -5.540 1.00 0.00 C ATOM 0 H TRP W 535 -1.908 -6.820 -1.355 1.00 0.00 H new ATOM 0 HA TRP W 535 0.712 -5.580 -0.914 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.698 -4.211 -2.179 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.261 -3.378 -1.620 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.078 -6.253 -4.140 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.485 -6.033 -6.185 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.695 -2.284 -2.519 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.624 -4.362 -6.955 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.496 -1.431 -3.965 1.00 0.00 H new ATOM 0 HH2 TRP W 535 3.949 -2.455 -6.155 1.00 0.00 H new ATOM 222 N SER W 536 -0.300 -4.064 0.946 1.00 0.00 N ATOM 223 CA SER W 536 -0.713 -3.590 2.260 1.00 0.00 C ATOM 224 C SER W 536 -0.474 -2.090 2.390 1.00 0.00 C ATOM 225 O SER W 536 -0.358 -1.381 1.390 1.00 0.00 O ATOM 226 CB SER W 536 0.053 -4.336 3.353 1.00 0.00 C ATOM 227 OG SER W 536 -0.833 -4.911 4.297 1.00 0.00 O ATOM 0 H SER W 536 0.497 -3.564 0.552 1.00 0.00 H new ATOM 0 HA SER W 536 -1.779 -3.783 2.376 1.00 0.00 H new ATOM 0 HB2 SER W 536 0.666 -5.117 2.903 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.732 -3.649 3.859 1.00 0.00 H new ATOM 0 HG SER W 536 -0.318 -5.383 4.984 1.00 0.00 H new ATOM 233 N MET W 537 -0.400 -1.612 3.627 1.00 0.00 N ATOM 234 CA MET W 537 -0.175 -0.198 3.888 1.00 0.00 C ATOM 235 C MET W 537 0.695 -0.012 5.126 1.00 0.00 C ATOM 236 O MET W 537 0.550 -0.735 6.112 1.00 0.00 O ATOM 237 CB MET W 537 -1.513 0.512 4.079 1.00 0.00 C ATOM 238 CG MET W 537 -2.313 0.661 2.796 1.00 0.00 C ATOM 239 SD MET W 537 -3.485 2.030 2.864 1.00 0.00 S ATOM 240 CE MET W 537 -2.619 3.266 1.901 1.00 0.00 C ATOM 0 H MET W 537 -0.493 -2.185 4.465 1.00 0.00 H new ATOM 0 HA MET W 537 0.344 0.236 3.033 1.00 0.00 H new ATOM 0 HB2 MET W 537 -2.108 -0.042 4.806 1.00 0.00 H new ATOM 0 HB3 MET W 537 -1.333 1.501 4.501 1.00 0.00 H new ATOM 0 HG2 MET W 537 -1.629 0.814 1.961 1.00 0.00 H new ATOM 0 HG3 MET W 537 -2.853 -0.265 2.599 1.00 0.00 H new ATOM 0 HE1 MET W 537 -2.670 4.227 2.412 1.00 0.00 H new ATOM 0 HE2 MET W 537 -1.576 2.972 1.785 1.00 0.00 H new ATOM 0 HE3 MET W 537 -3.083 3.353 0.918 1.00 0.00 H new ATOM 250 N GLN W 538 1.603 0.956 5.071 1.00 0.00 N ATOM 251 CA GLN W 538 2.495 1.225 6.192 1.00 0.00 C ATOM 252 C GLN W 538 3.188 2.574 6.035 1.00 0.00 C ATOM 253 O GLN W 538 3.660 2.918 4.951 1.00 0.00 O ATOM 254 CB GLN W 538 3.540 0.115 6.313 1.00 0.00 C ATOM 255 CG GLN W 538 4.556 0.353 7.417 1.00 0.00 C ATOM 256 CD GLN W 538 5.300 -0.910 7.808 1.00 0.00 C ATOM 257 OE1 GLN W 538 5.465 -1.822 6.998 1.00 0.00 O ATOM 258 NE2 GLN W 538 5.753 -0.968 9.054 1.00 0.00 N ATOM 0 H GLN W 538 1.740 1.566 4.265 1.00 0.00 H new ATOM 0 HA GLN W 538 1.893 1.254 7.100 1.00 0.00 H new ATOM 0 HB2 GLN W 538 3.032 -0.832 6.496 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.065 0.017 5.363 1.00 0.00 H new ATOM 0 HG2 GLN W 538 5.273 1.106 7.090 1.00 0.00 H new ATOM 0 HG3 GLN W 538 4.048 0.757 8.293 1.00 0.00 H new ATOM 0 HE21 GLN W 538 5.593 -0.188 9.692 1.00 0.00 H new ATOM 0 HE22 GLN W 538 6.261 -1.792 9.374 1.00 0.00 H new ATOM 267 N VAL W 539 3.249 3.331 7.125 1.00 0.00 N ATOM 268 CA VAL W 539 3.891 4.640 7.111 1.00 0.00 C ATOM 269 C VAL W 539 5.395 4.506 7.320 1.00 0.00 C ATOM 270 O VAL W 539 5.844 3.869 8.272 1.00 0.00 O ATOM 271 CB VAL W 539 3.314 5.564 8.201 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.715 7.009 7.945 1.00 0.00 C ATOM 273 CG2 VAL W 539 1.801 5.428 8.273 1.00 0.00 C ATOM 0 H VAL W 539 2.862 3.061 8.029 1.00 0.00 H new ATOM 0 HA VAL W 539 3.694 5.082 6.134 1.00 0.00 H new ATOM 0 HB VAL W 539 3.728 5.261 9.163 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.298 7.646 8.725 1.00 0.00 H new ATOM 0 HG12 VAL W 539 4.802 7.092 7.951 1.00 0.00 H new ATOM 0 HG13 VAL W 539 3.333 7.326 6.975 1.00 0.00 H new ATOM 0 HG21 VAL W 539 1.413 6.088 9.048 1.00 0.00 H new ATOM 0 HG22 VAL W 539 1.365 5.701 7.312 1.00 0.00 H new ATOM 0 HG23 VAL W 539 1.539 4.397 8.510 1.00 0.00 H new ATOM 283 N ALA W 540 6.168 5.101 6.419 1.00 0.00 N ATOM 284 CA ALA W 540 7.622 5.038 6.502 1.00 0.00 C ATOM 285 C ALA W 540 8.189 6.233 7.261 1.00 0.00 C ATOM 286 O ALA W 540 7.603 7.316 7.257 1.00 0.00 O ATOM 287 CB ALA W 540 8.220 4.969 5.107 1.00 0.00 C ATOM 0 H ALA W 540 5.813 5.632 5.624 1.00 0.00 H new ATOM 0 HA ALA W 540 7.890 4.136 7.053 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.307 4.922 5.179 1.00 0.00 H new ATOM 0 HB2 ALA W 540 7.851 4.079 4.597 1.00 0.00 H new ATOM 0 HB3 ALA W 540 7.932 5.856 4.543 1.00 0.00 H new ATOM 293 N PRO W 541 9.349 6.054 7.917 1.00 0.00 N ATOM 294 CA PRO W 541 10.001 7.127 8.673 1.00 0.00 C ATOM 295 C PRO W 541 10.311 8.332 7.792 1.00 0.00 C ATOM 296 O PRO W 541 10.459 9.453 8.279 1.00 0.00 O ATOM 297 CB PRO W 541 11.300 6.486 9.181 1.00 0.00 C ATOM 298 CG PRO W 541 11.496 5.273 8.334 1.00 0.00 C ATOM 299 CD PRO W 541 10.120 4.803 7.964 1.00 0.00 C ATOM 0 HA PRO W 541 9.366 7.504 9.474 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.141 7.173 9.086 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.222 6.221 10.236 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.081 5.508 7.445 1.00 0.00 H new ATOM 0 HG3 PRO W 541 12.040 4.500 8.878 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.113 4.288 7.003 1.00 0.00 H new ATOM 0 HD3 PRO W 541 9.718 4.108 8.701 1.00 0.00 H new ATOM 307 N ASN W 542 10.402 8.091 6.488 1.00 0.00 N ATOM 308 CA ASN W 542 10.687 9.149 5.528 1.00 0.00 C ATOM 309 C ASN W 542 9.688 10.291 5.673 1.00 0.00 C ATOM 310 O ASN W 542 10.009 11.449 5.408 1.00 0.00 O ATOM 311 CB ASN W 542 10.640 8.586 4.106 1.00 0.00 C ATOM 312 CG ASN W 542 10.812 9.656 3.047 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.170 10.794 3.349 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.557 9.292 1.796 1.00 0.00 N ATOM 0 H ASN W 542 10.282 7.168 6.072 1.00 0.00 H new ATOM 0 HA ASN W 542 11.685 9.539 5.726 1.00 0.00 H new ATOM 0 HB2 ASN W 542 11.423 7.837 3.990 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.688 8.078 3.952 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.655 9.968 1.038 1.00 0.00 H new ATOM 0 HD22 ASN W 542 10.263 8.337 1.593 1.00 0.00 H new ATOM 321 N GLY W 543 8.473 9.955 6.098 1.00 0.00 N ATOM 322 CA GLY W 543 7.444 10.962 6.275 1.00 0.00 C ATOM 323 C GLY W 543 6.213 10.710 5.420 1.00 0.00 C ATOM 324 O GLY W 543 5.225 11.438 5.522 1.00 0.00 O ATOM 0 H GLY W 543 8.184 9.003 6.323 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.151 10.993 7.324 1.00 0.00 H new ATOM 0 HA3 GLY W 543 7.856 11.941 6.030 1.00 0.00 H new ATOM 328 N ARG W 544 6.265 9.683 4.574 1.00 0.00 N ATOM 329 CA ARG W 544 5.138 9.357 3.706 1.00 0.00 C ATOM 330 C ARG W 544 4.799 7.874 3.778 1.00 0.00 C ATOM 331 O ARG W 544 5.642 7.047 4.124 1.00 0.00 O ATOM 332 CB ARG W 544 5.448 9.754 2.262 1.00 0.00 C ATOM 333 CG ARG W 544 6.447 8.835 1.578 1.00 0.00 C ATOM 334 CD ARG W 544 7.580 9.618 0.935 1.00 0.00 C ATOM 335 NE ARG W 544 8.086 10.669 1.812 1.00 0.00 N ATOM 336 CZ ARG W 544 8.905 11.634 1.408 1.00 0.00 C ATOM 337 NH1 ARG W 544 9.308 11.680 0.146 1.00 0.00 N ATOM 338 NH2 ARG W 544 9.319 12.557 2.265 1.00 0.00 N ATOM 0 H ARG W 544 7.071 9.066 4.472 1.00 0.00 H new ATOM 0 HA ARG W 544 4.273 9.921 4.054 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.521 9.760 1.689 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.837 10.772 2.250 1.00 0.00 H new ATOM 0 HG2 ARG W 544 6.856 8.135 2.306 1.00 0.00 H new ATOM 0 HG3 ARG W 544 5.936 8.243 0.818 1.00 0.00 H new ATOM 0 HD2 ARG W 544 8.392 8.937 0.680 1.00 0.00 H new ATOM 0 HD3 ARG W 544 7.231 10.061 0.002 1.00 0.00 H new ATOM 0 HE ARG W 544 7.795 10.662 2.789 1.00 0.00 H new ATOM 0 HH11 ARG W 544 8.989 10.974 -0.517 1.00 0.00 H new ATOM 0 HH12 ARG W 544 9.937 12.422 -0.162 1.00 0.00 H new ATOM 0 HH21 ARG W 544 9.009 12.527 3.236 1.00 0.00 H new ATOM 0 HH22 ARG W 544 9.948 13.297 1.953 1.00 0.00 H new ATOM 352 N THR W 545 3.558 7.545 3.435 1.00 0.00 N ATOM 353 CA THR W 545 3.102 6.164 3.447 1.00 0.00 C ATOM 354 C THR W 545 3.471 5.466 2.148 1.00 0.00 C ATOM 355 O THR W 545 3.489 6.084 1.084 1.00 0.00 O ATOM 356 CB THR W 545 1.580 6.064 3.639 1.00 0.00 C ATOM 357 OG1 THR W 545 0.952 7.287 3.234 1.00 0.00 O ATOM 358 CG2 THR W 545 1.234 5.766 5.089 1.00 0.00 C ATOM 0 H THR W 545 2.850 8.220 3.145 1.00 0.00 H new ATOM 0 HA THR W 545 3.597 5.679 4.289 1.00 0.00 H new ATOM 0 HB THR W 545 1.213 5.246 3.020 1.00 0.00 H new ATOM 0 HG1 THR W 545 -0.017 7.214 3.358 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.152 5.700 5.199 1.00 0.00 H new ATOM 0 HG22 THR W 545 1.687 4.819 5.384 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.615 6.564 5.726 1.00 0.00 H new ATOM 366 N PHE W 546 3.762 4.177 2.236 1.00 0.00 N ATOM 367 CA PHE W 546 4.126 3.407 1.059 1.00 0.00 C ATOM 368 C PHE W 546 3.179 2.232 0.854 1.00 0.00 C ATOM 369 O PHE W 546 2.241 2.031 1.626 1.00 0.00 O ATOM 370 CB PHE W 546 5.561 2.901 1.175 1.00 0.00 C ATOM 371 CG PHE W 546 5.864 2.229 2.483 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.002 2.970 3.646 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.015 0.852 2.548 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.286 2.349 4.849 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.298 0.228 3.748 1.00 0.00 C ATOM 376 CZ PHE W 546 6.434 0.977 4.899 1.00 0.00 C ATOM 0 H PHE W 546 3.753 3.645 3.106 1.00 0.00 H new ATOM 0 HA PHE W 546 4.048 4.066 0.194 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.756 2.200 0.364 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.244 3.740 1.042 1.00 0.00 H new ATOM 0 HD1 PHE W 546 5.887 4.043 3.613 1.00 0.00 H new ATOM 0 HD2 PHE W 546 5.910 0.261 1.650 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.392 2.937 5.749 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.413 -0.845 3.785 1.00 0.00 H new ATOM 0 HZ PHE W 546 6.656 0.491 5.838 1.00 0.00 H new ATOM 386 N PHE W 547 3.437 1.457 -0.192 1.00 0.00 N ATOM 387 CA PHE W 547 2.618 0.294 -0.508 1.00 0.00 C ATOM 388 C PHE W 547 3.471 -0.955 -0.588 1.00 0.00 C ATOM 389 O PHE W 547 4.375 -1.056 -1.416 1.00 0.00 O ATOM 390 CB PHE W 547 1.874 0.499 -1.826 1.00 0.00 C ATOM 391 CG PHE W 547 0.393 0.673 -1.658 1.00 0.00 C ATOM 392 CD1 PHE W 547 -0.138 1.901 -1.296 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.470 -0.392 -1.860 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.501 2.063 -1.139 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.834 -0.236 -1.703 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.350 0.993 -1.343 1.00 0.00 C ATOM 0 H PHE W 547 4.210 1.614 -0.838 1.00 0.00 H new ATOM 0 HA PHE W 547 1.888 0.171 0.292 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.280 1.376 -2.330 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.060 -0.356 -2.476 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.521 2.741 -1.135 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.072 -1.355 -2.143 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.902 3.025 -0.857 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.496 -1.075 -1.862 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.416 1.117 -1.221 1.00 0.00 H new ATOM 406 N ILE W 548 3.170 -1.903 0.279 1.00 0.00 N ATOM 407 CA ILE W 548 3.898 -3.151 0.314 1.00 0.00 C ATOM 408 C ILE W 548 3.403 -4.085 -0.782 1.00 0.00 C ATOM 409 O ILE W 548 2.229 -4.071 -1.143 1.00 0.00 O ATOM 410 CB ILE W 548 3.762 -3.826 1.692 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.400 -2.940 2.762 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.402 -5.208 1.691 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.452 -2.554 3.876 1.00 0.00 C ATOM 0 H ILE W 548 2.423 -1.829 0.970 1.00 0.00 H new ATOM 0 HA ILE W 548 4.952 -2.935 0.141 1.00 0.00 H new ATOM 0 HB ILE W 548 2.703 -3.952 1.915 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.256 -3.461 3.190 1.00 0.00 H new ATOM 0 HG13 ILE W 548 4.781 -2.034 2.291 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.291 -5.661 2.676 1.00 0.00 H new ATOM 0 HG22 ILE W 548 3.912 -5.835 0.946 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.461 -5.118 1.450 1.00 0.00 H new ATOM 0 HD11 ILE W 548 3.975 -1.926 4.597 1.00 0.00 H new ATOM 0 HD12 ILE W 548 2.607 -2.004 3.461 1.00 0.00 H new ATOM 0 HD13 ILE W 548 3.090 -3.454 4.374 1.00 0.00 H new ATOM 425 N ASP W 549 4.315 -4.883 -1.307 1.00 0.00 N ATOM 426 CA ASP W 549 3.996 -5.828 -2.370 1.00 0.00 C ATOM 427 C ASP W 549 4.445 -7.238 -1.997 1.00 0.00 C ATOM 428 O ASP W 549 5.637 -7.499 -1.840 1.00 0.00 O ATOM 429 CB ASP W 549 4.667 -5.397 -3.676 1.00 0.00 C ATOM 430 CG ASP W 549 4.346 -6.331 -4.825 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.358 -7.089 -4.718 1.00 0.00 O ATOM 432 OD2 ASP W 549 5.083 -6.307 -5.834 1.00 0.00 O ATOM 0 H ASP W 549 5.292 -4.897 -1.014 1.00 0.00 H new ATOM 0 HA ASP W 549 2.915 -5.835 -2.507 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.345 -4.387 -3.931 1.00 0.00 H new ATOM 0 HB3 ASP W 549 5.747 -5.360 -3.532 1.00 0.00 H new ATOM 437 N HIS W 550 3.482 -8.141 -1.855 1.00 0.00 N ATOM 438 CA HIS W 550 3.776 -9.524 -1.498 1.00 0.00 C ATOM 439 C HIS W 550 4.202 -10.327 -2.722 1.00 0.00 C ATOM 440 O HIS W 550 4.990 -11.267 -2.617 1.00 0.00 O ATOM 441 CB HIS W 550 2.557 -10.172 -0.842 1.00 0.00 C ATOM 442 CG HIS W 550 2.113 -9.475 0.406 1.00 0.00 C ATOM 443 ND1 HIS W 550 1.696 -10.179 1.510 1.00 0.00 N ATOM 444 CD2 HIS W 550 2.041 -8.149 0.672 1.00 0.00 C ATOM 445 CE1 HIS W 550 1.384 -9.272 2.418 1.00 0.00 C ATOM 446 NE2 HIS W 550 1.576 -8.027 1.956 1.00 0.00 N ATOM 0 H HIS W 550 2.490 -7.940 -1.982 1.00 0.00 H new ATOM 0 HA HIS W 550 4.603 -9.521 -0.788 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.733 -10.184 -1.555 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.790 -11.210 -0.606 1.00 0.00 H new ATOM 0 HD2 HIS W 550 2.300 -7.343 0.002 1.00 0.00 H new ATOM 0 HE1 HIS W 550 1.020 -9.503 3.408 1.00 0.00 H new ATOM 0 HE2 HIS W 550 1.408 -7.158 2.462 1.00 0.00 H new ATOM 454 N ALA W 551 3.679 -9.952 -3.886 1.00 0.00 N ATOM 455 CA ALA W 551 4.011 -10.641 -5.127 1.00 0.00 C ATOM 456 C ALA W 551 5.521 -10.769 -5.290 1.00 0.00 C ATOM 457 O ALA W 551 6.021 -11.786 -5.773 1.00 0.00 O ATOM 458 CB ALA W 551 3.409 -9.906 -6.316 1.00 0.00 C ATOM 0 H ALA W 551 3.025 -9.177 -3.995 1.00 0.00 H new ATOM 0 HA ALA W 551 3.588 -11.645 -5.085 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.665 -10.431 -7.236 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.325 -9.868 -6.209 1.00 0.00 H new ATOM 0 HB3 ALA W 551 3.806 -8.891 -6.355 1.00 0.00 H new ATOM 464 N SER W 552 6.243 -9.732 -4.879 1.00 0.00 N ATOM 465 CA SER W 552 7.699 -9.725 -4.972 1.00 0.00 C ATOM 466 C SER W 552 8.347 -9.468 -3.611 1.00 0.00 C ATOM 467 O SER W 552 9.572 -9.498 -3.490 1.00 0.00 O ATOM 468 CB SER W 552 8.161 -8.661 -5.966 1.00 0.00 C ATOM 469 OG SER W 552 9.071 -9.203 -6.908 1.00 0.00 O ATOM 0 H SER W 552 5.843 -8.884 -4.478 1.00 0.00 H new ATOM 0 HA SER W 552 8.010 -10.710 -5.319 1.00 0.00 H new ATOM 0 HB2 SER W 552 7.298 -8.246 -6.487 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.635 -7.839 -5.429 1.00 0.00 H new ATOM 0 HG SER W 552 9.350 -8.502 -7.534 1.00 0.00 H new ATOM 475 N ARG W 553 7.530 -9.208 -2.590 1.00 0.00 N ATOM 476 CA ARG W 553 8.043 -8.944 -1.251 1.00 0.00 C ATOM 477 C ARG W 553 8.842 -7.644 -1.223 1.00 0.00 C ATOM 478 O ARG W 553 10.029 -7.644 -0.896 1.00 0.00 O ATOM 479 CB ARG W 553 8.919 -10.103 -0.776 1.00 0.00 C ATOM 480 CG ARG W 553 8.198 -11.441 -0.744 1.00 0.00 C ATOM 481 CD ARG W 553 7.124 -11.471 0.333 1.00 0.00 C ATOM 482 NE ARG W 553 6.953 -12.806 0.900 1.00 0.00 N ATOM 483 CZ ARG W 553 6.130 -13.077 1.908 1.00 0.00 C ATOM 484 NH1 ARG W 553 5.403 -12.111 2.452 1.00 0.00 N ATOM 485 NH2 ARG W 553 6.032 -14.316 2.372 1.00 0.00 N ATOM 0 H ARG W 553 6.513 -9.175 -2.667 1.00 0.00 H new ATOM 0 HA ARG W 553 7.192 -8.844 -0.578 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.786 -10.183 -1.431 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.294 -9.878 0.223 1.00 0.00 H new ATOM 0 HG2 ARG W 553 7.745 -11.634 -1.716 1.00 0.00 H new ATOM 0 HG3 ARG W 553 8.918 -12.239 -0.563 1.00 0.00 H new ATOM 0 HD2 ARG W 553 7.387 -10.771 1.126 1.00 0.00 H new ATOM 0 HD3 ARG W 553 6.178 -11.133 -0.089 1.00 0.00 H new ATOM 0 HE ARG W 553 7.495 -13.572 0.501 1.00 0.00 H new ATOM 0 HH11 ARG W 553 5.475 -11.157 2.097 1.00 0.00 H new ATOM 0 HH12 ARG W 553 4.772 -12.321 3.225 1.00 0.00 H new ATOM 0 HH21 ARG W 553 6.589 -15.062 1.955 1.00 0.00 H new ATOM 0 HH22 ARG W 553 5.400 -14.522 3.146 1.00 0.00 H new ATOM 499 N ARG W 554 8.188 -6.541 -1.570 1.00 0.00 N ATOM 500 CA ARG W 554 8.846 -5.240 -1.585 1.00 0.00 C ATOM 501 C ARG W 554 7.860 -4.118 -1.276 1.00 0.00 C ATOM 502 O ARG W 554 6.746 -4.367 -0.820 1.00 0.00 O ATOM 503 CB ARG W 554 9.499 -4.996 -2.943 1.00 0.00 C ATOM 504 CG ARG W 554 10.226 -6.211 -3.494 1.00 0.00 C ATOM 505 CD ARG W 554 10.738 -5.963 -4.902 1.00 0.00 C ATOM 506 NE ARG W 554 9.657 -5.637 -5.828 1.00 0.00 N ATOM 507 CZ ARG W 554 9.836 -5.454 -7.131 1.00 0.00 C ATOM 508 NH1 ARG W 554 11.048 -5.563 -7.658 1.00 0.00 N ATOM 509 NH2 ARG W 554 8.803 -5.162 -7.911 1.00 0.00 N ATOM 0 H ARG W 554 7.206 -6.522 -1.844 1.00 0.00 H new ATOM 0 HA ARG W 554 9.613 -5.244 -0.810 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.734 -4.687 -3.655 1.00 0.00 H new ATOM 0 HB3 ARG W 554 10.204 -4.170 -2.855 1.00 0.00 H new ATOM 0 HG2 ARG W 554 11.062 -6.463 -2.841 1.00 0.00 H new ATOM 0 HG3 ARG W 554 9.553 -7.069 -3.496 1.00 0.00 H new ATOM 0 HD2 ARG W 554 11.460 -5.147 -4.886 1.00 0.00 H new ATOM 0 HD3 ARG W 554 11.265 -6.849 -5.257 1.00 0.00 H new ATOM 0 HE ARG W 554 8.713 -5.545 -5.453 1.00 0.00 H new ATOM 0 HH11 ARG W 554 11.845 -5.788 -7.062 1.00 0.00 H new ATOM 0 HH12 ARG W 554 11.183 -5.422 -8.659 1.00 0.00 H new ATOM 0 HH21 ARG W 554 7.869 -5.078 -7.510 1.00 0.00 H new ATOM 0 HH22 ARG W 554 8.943 -5.022 -8.912 1.00 0.00 H new ATOM 523 N THR W 555 8.280 -2.883 -1.527 1.00 0.00 N ATOM 524 CA THR W 555 7.434 -1.722 -1.276 1.00 0.00 C ATOM 525 C THR W 555 7.644 -0.648 -2.339 1.00 0.00 C ATOM 526 O THR W 555 8.463 -0.810 -3.245 1.00 0.00 O ATOM 527 CB THR W 555 7.713 -1.109 0.109 1.00 0.00 C ATOM 528 OG1 THR W 555 9.102 -0.778 0.227 1.00 0.00 O ATOM 529 CG2 THR W 555 7.323 -2.072 1.219 1.00 0.00 C ATOM 0 H THR W 555 9.201 -2.660 -1.904 1.00 0.00 H new ATOM 0 HA THR W 555 6.403 -2.073 -1.311 1.00 0.00 H new ATOM 0 HB THR W 555 7.112 -0.205 0.207 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.271 -0.387 1.110 1.00 0.00 H new ATOM 0 HG21 THR W 555 7.530 -1.615 2.187 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.260 -2.300 1.146 1.00 0.00 H new ATOM 0 HG23 THR W 555 7.899 -2.992 1.122 1.00 0.00 H new ATOM 537 N THR W 556 6.901 0.447 -2.222 1.00 0.00 N ATOM 538 CA THR W 556 7.007 1.547 -3.174 1.00 0.00 C ATOM 539 C THR W 556 6.204 2.758 -2.714 1.00 0.00 C ATOM 540 O THR W 556 5.377 2.663 -1.808 1.00 0.00 O ATOM 541 CB THR W 556 6.523 1.132 -4.575 1.00 0.00 C ATOM 542 OG1 THR W 556 6.201 2.294 -5.348 1.00 0.00 O ATOM 543 CG2 THR W 556 5.304 0.227 -4.478 1.00 0.00 C ATOM 0 H THR W 556 6.219 0.597 -1.478 1.00 0.00 H new ATOM 0 HA THR W 556 8.063 1.812 -3.225 1.00 0.00 H new ATOM 0 HB THR W 556 7.327 0.583 -5.065 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.896 2.020 -6.238 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.979 -0.054 -5.480 1.00 0.00 H new ATOM 0 HG22 THR W 556 5.561 -0.670 -3.915 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.498 0.756 -3.970 1.00 0.00 H new ATOM 551 N TRP W 557 6.458 3.896 -3.349 1.00 0.00 N ATOM 552 CA TRP W 557 5.766 5.135 -3.014 1.00 0.00 C ATOM 553 C TRP W 557 4.522 5.328 -3.869 1.00 0.00 C ATOM 554 O TRP W 557 4.032 6.447 -4.013 1.00 0.00 O ATOM 555 CB TRP W 557 6.692 6.327 -3.223 1.00 0.00 C ATOM 556 CG TRP W 557 7.881 6.331 -2.320 1.00 0.00 C ATOM 557 CD1 TRP W 557 9.190 6.461 -2.684 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.868 6.201 -0.900 1.00 0.00 C ATOM 559 NE1 TRP W 557 9.992 6.422 -1.570 1.00 0.00 N ATOM 560 CE2 TRP W 557 9.202 6.263 -0.461 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.852 6.040 0.041 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.547 6.169 0.884 1.00 0.00 C ATOM 563 CZ3 TRP W 557 7.194 5.947 1.378 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.532 6.012 1.788 1.00 0.00 C ATOM 0 H TRP W 557 7.141 3.986 -4.101 1.00 0.00 H new ATOM 0 HA TRP W 557 5.468 5.068 -1.968 1.00 0.00 H new ATOM 0 HB2 TRP W 557 7.033 6.333 -4.258 1.00 0.00 H new ATOM 0 HB3 TRP W 557 6.127 7.246 -3.068 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.543 6.577 -3.698 1.00 0.00 H new ATOM 0 HE1 TRP W 557 11.009 6.499 -1.568 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.818 5.989 -0.268 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.578 6.218 1.202 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.417 5.822 2.118 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.767 5.937 2.839 1.00 0.00 H new ATOM 575 N ILE W 558 4.024 4.250 -4.453 1.00 0.00 N ATOM 576 CA ILE W 558 2.852 4.341 -5.310 1.00 0.00 C ATOM 577 C ILE W 558 1.824 3.262 -4.990 1.00 0.00 C ATOM 578 O ILE W 558 2.174 2.120 -4.692 1.00 0.00 O ATOM 579 CB ILE W 558 3.255 4.245 -6.789 1.00 0.00 C ATOM 580 CG1 ILE W 558 4.455 5.162 -7.061 1.00 0.00 C ATOM 581 CG2 ILE W 558 2.078 4.598 -7.689 1.00 0.00 C ATOM 582 CD1 ILE W 558 4.093 6.628 -7.184 1.00 0.00 C ATOM 0 H ILE W 558 4.408 3.311 -4.351 1.00 0.00 H new ATOM 0 HA ILE W 558 2.394 5.311 -5.119 1.00 0.00 H new ATOM 0 HB ILE W 558 3.546 3.219 -7.013 1.00 0.00 H new ATOM 0 HG12 ILE W 558 5.180 5.043 -6.256 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.944 4.840 -7.980 1.00 0.00 H new ATOM 0 HG21 ILE W 558 2.383 4.524 -8.733 1.00 0.00 H new ATOM 0 HG22 ILE W 558 1.256 3.907 -7.501 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.751 5.616 -7.478 1.00 0.00 H new ATOM 0 HD11 ILE W 558 4.994 7.210 -7.376 1.00 0.00 H new ATOM 0 HD12 ILE W 558 3.392 6.762 -8.008 1.00 0.00 H new ATOM 0 HD13 ILE W 558 3.632 6.968 -6.257 1.00 0.00 H new ATOM 594 N ASP W 559 0.552 3.641 -5.058 1.00 0.00 N ATOM 595 CA ASP W 559 -0.543 2.720 -4.780 1.00 0.00 C ATOM 596 C ASP W 559 -1.018 2.038 -6.064 1.00 0.00 C ATOM 597 O ASP W 559 -1.616 2.682 -6.925 1.00 0.00 O ATOM 598 CB ASP W 559 -1.706 3.474 -4.135 1.00 0.00 C ATOM 599 CG ASP W 559 -1.262 4.331 -2.967 1.00 0.00 C ATOM 600 OD1 ASP W 559 -0.049 4.342 -2.668 1.00 0.00 O ATOM 601 OD2 ASP W 559 -2.125 4.992 -2.352 1.00 0.00 O ATOM 0 H ASP W 559 0.254 4.585 -5.305 1.00 0.00 H new ATOM 0 HA ASP W 559 -0.182 1.954 -4.094 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.186 4.105 -4.883 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -2.454 2.759 -3.794 1.00 0.00 H new ATOM 606 N PRO W 560 -0.761 0.724 -6.219 1.00 0.00 N ATOM 607 CA PRO W 560 -1.177 -0.013 -7.411 1.00 0.00 C ATOM 608 C PRO W 560 -2.654 0.190 -7.715 1.00 0.00 C ATOM 609 O PRO W 560 -3.088 0.076 -8.860 1.00 0.00 O ATOM 610 CB PRO W 560 -0.899 -1.484 -7.073 1.00 0.00 C ATOM 611 CG PRO W 560 -0.516 -1.519 -5.628 1.00 0.00 C ATOM 612 CD PRO W 560 -0.059 -0.136 -5.258 1.00 0.00 C ATOM 0 HA PRO W 560 -0.641 0.327 -8.297 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -1.781 -2.098 -7.256 1.00 0.00 H new ATOM 0 HB3 PRO W 560 -0.098 -1.881 -7.697 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.363 -1.822 -5.012 1.00 0.00 H new ATOM 0 HG3 PRO W 560 0.278 -2.246 -5.458 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -0.322 0.112 -4.230 1.00 0.00 H new ATOM 0 HD3 PRO W 560 1.023 -0.034 -5.344 1.00 0.00 H new ATOM 620 N ARG W 561 -3.419 0.498 -6.675 1.00 0.00 N ATOM 621 CA ARG W 561 -4.849 0.728 -6.820 1.00 0.00 C ATOM 622 C ARG W 561 -5.119 1.938 -7.712 1.00 0.00 C ATOM 623 O ARG W 561 -6.198 2.065 -8.291 1.00 0.00 O ATOM 624 CB ARG W 561 -5.495 0.930 -5.448 1.00 0.00 C ATOM 625 CG ARG W 561 -4.673 1.795 -4.507 1.00 0.00 C ATOM 626 CD ARG W 561 -5.561 2.637 -3.606 1.00 0.00 C ATOM 627 NE ARG W 561 -5.586 2.134 -2.235 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.961 2.865 -1.192 1.00 0.00 C ATOM 629 NH1 ARG W 561 -6.352 4.121 -1.365 1.00 0.00 N ATOM 630 NH2 ARG W 561 -5.950 2.341 0.027 1.00 0.00 N ATOM 0 H ARG W 561 -3.071 0.594 -5.721 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.288 -0.150 -7.293 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.476 1.385 -5.582 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.656 -0.044 -4.985 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -4.030 1.161 -3.896 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -4.020 2.446 -5.087 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -5.205 3.667 -3.607 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -6.575 2.649 -4.006 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.300 1.169 -2.070 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -6.365 4.527 -2.301 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -6.640 4.681 -0.562 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -5.653 1.375 0.164 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -6.238 2.904 0.827 1.00 0.00 H new ATOM 644 N ASN W 562 -4.130 2.823 -7.823 1.00 0.00 N ATOM 645 CA ASN W 562 -4.264 4.019 -8.649 1.00 0.00 C ATOM 646 C ASN W 562 -2.979 4.281 -9.430 1.00 0.00 C ATOM 647 O ASN W 562 -2.946 4.143 -10.653 1.00 0.00 O ATOM 648 CB ASN W 562 -4.604 5.241 -7.788 1.00 0.00 C ATOM 649 CG ASN W 562 -5.455 4.895 -6.583 1.00 0.00 C ATOM 650 OD1 ASN W 562 -6.431 4.153 -6.689 1.00 0.00 O ATOM 651 ND2 ASN W 562 -5.087 5.435 -5.428 1.00 0.00 N ATOM 0 H ASN W 562 -3.230 2.734 -7.352 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.078 3.848 -9.353 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -3.680 5.710 -7.451 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -5.130 5.975 -8.399 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -5.621 5.240 -4.581 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -4.270 6.045 -5.387 1.00 0.00 H new ATOM 658 N GLY W 563 -1.925 4.662 -8.716 1.00 0.00 N ATOM 659 CA GLY W 563 -0.653 4.938 -9.358 1.00 0.00 C ATOM 660 C GLY W 563 -0.139 6.332 -9.053 1.00 0.00 C ATOM 661 O GLY W 563 0.326 7.038 -9.947 1.00 0.00 O ATOM 0 H GLY W 563 -1.929 4.785 -7.703 1.00 0.00 H new ATOM 0 HA2 GLY W 563 0.083 4.203 -9.031 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -0.761 4.822 -10.436 1.00 0.00 H new ATOM 727 N GLY P 228 14.126 6.815 1.222 1.00 0.00 N ATOM 728 CA GLY P 228 13.707 6.466 2.567 1.00 0.00 C ATOM 729 C GLY P 228 12.503 5.548 2.581 1.00 0.00 C ATOM 730 O GLY P 228 11.601 5.709 3.403 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.534 5.983 3.087 1.00 0.00 H new ATOM 0 HA3 GLY P 228 13.472 7.376 3.118 1.00 0.00 H new ATOM 734 N LEU P 229 12.486 4.582 1.667 1.00 0.00 N ATOM 735 CA LEU P 229 11.383 3.632 1.574 1.00 0.00 C ATOM 736 C LEU P 229 11.759 2.292 2.204 1.00 0.00 C ATOM 737 O LEU P 229 12.504 1.510 1.612 1.00 0.00 O ATOM 738 CB LEU P 229 10.990 3.419 0.109 1.00 0.00 C ATOM 739 CG LEU P 229 9.832 2.446 -0.116 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.582 3.198 -0.545 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.209 1.400 -1.154 1.00 0.00 C ATOM 0 H LEU P 229 13.225 4.437 0.979 1.00 0.00 H new ATOM 0 HA LEU P 229 10.536 4.047 2.120 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.723 4.383 -0.324 1.00 0.00 H new ATOM 0 HB3 LEU P 229 11.861 3.055 -0.436 1.00 0.00 H new ATOM 0 HG LEU P 229 9.621 1.936 0.824 1.00 0.00 H new ATOM 0 HD11 LEU P 229 7.767 2.491 -0.701 1.00 0.00 H new ATOM 0 HD12 LEU P 229 8.301 3.910 0.231 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.780 3.734 -1.473 1.00 0.00 H new ATOM 0 HD21 LEU P 229 9.373 0.716 -1.301 1.00 0.00 H new ATOM 0 HD22 LEU P 229 10.446 1.892 -2.097 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.079 0.841 -0.808 1.00 0.00 H new ATOM 753 N PRO P 230 11.246 2.001 3.412 1.00 0.00 N ATOM 754 CA PRO P 230 11.534 0.742 4.106 1.00 0.00 C ATOM 755 C PRO P 230 10.992 -0.460 3.341 1.00 0.00 C ATOM 756 O PRO P 230 9.817 -0.805 3.459 1.00 0.00 O ATOM 757 CB PRO P 230 10.815 0.887 5.455 1.00 0.00 C ATOM 758 CG PRO P 230 10.520 2.344 5.590 1.00 0.00 C ATOM 759 CD PRO P 230 10.345 2.860 4.193 1.00 0.00 C ATOM 0 HA PRO P 230 12.605 0.569 4.207 1.00 0.00 H new ATOM 0 HB2 PRO P 230 9.899 0.297 5.478 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.442 0.535 6.274 1.00 0.00 H new ATOM 0 HG2 PRO P 230 9.619 2.507 6.182 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.333 2.862 6.098 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.312 2.774 3.857 1.00 0.00 H new ATOM 0 HD3 PRO P 230 10.619 3.912 4.113 1.00 0.00 H new ATOM 767 N SER P 231 11.855 -1.087 2.549 1.00 0.00 N ATOM 768 CA SER P 231 11.466 -2.246 1.752 1.00 0.00 C ATOM 769 C SER P 231 10.671 -3.251 2.579 1.00 0.00 C ATOM 770 O SER P 231 10.806 -3.316 3.801 1.00 0.00 O ATOM 771 CB SER P 231 12.703 -2.924 1.163 1.00 0.00 C ATOM 772 OG SER P 231 13.320 -3.775 2.113 1.00 0.00 O ATOM 0 H SER P 231 12.831 -0.812 2.441 1.00 0.00 H new ATOM 0 HA SER P 231 10.828 -1.891 0.943 1.00 0.00 H new ATOM 0 HB2 SER P 231 12.420 -3.501 0.283 1.00 0.00 H new ATOM 0 HB3 SER P 231 13.414 -2.167 0.833 1.00 0.00 H new ATOM 0 HG SER P 231 14.107 -4.198 1.711 1.00 0.00 H new