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= 0.114 USER MOD Single : W 536 SER OG : rot 180:sc= 0 USER MOD Single : W 537 MET CE :methyl -157:sc= 0 (180deg=-0.239) USER MOD Single : W 538 GLN : amide:sc=-0.00104 X(o=-0.001,f=0) USER MOD Single : W 542 ASN : amide:sc= 0.367 K(o=0.37,f=-1.2) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0734 USER MOD Single : W 550 HIS : no HE2:sc= -1.31 X(o=-1.3,f=-1.1) USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot 180:sc= -1.15 USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.314 USER MOD Single : W 562 ASN :FLIP amide:sc= -1.08 F(o=-1.7,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.574 -2.412 -0.911 1.00 0.00 N ATOM 128 CA LEU W 531 -5.253 -2.821 -1.372 1.00 0.00 C ATOM 129 C LEU W 531 -5.374 -4.066 -2.243 1.00 0.00 C ATOM 130 O LEU W 531 -6.133 -4.981 -1.922 1.00 0.00 O ATOM 131 CB LEU W 531 -4.337 -3.088 -0.175 1.00 0.00 C ATOM 132 CG LEU W 531 -4.607 -2.203 1.044 1.00 0.00 C ATOM 133 CD1 LEU W 531 -3.819 -2.692 2.247 1.00 0.00 C ATOM 134 CD2 LEU W 531 -4.269 -0.753 0.732 1.00 0.00 C ATOM 0 HA LEU W 531 -4.816 -2.019 -1.967 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -4.442 -4.132 0.120 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -3.302 -2.947 -0.488 1.00 0.00 H new ATOM 0 HG LEU W 531 -5.668 -2.264 1.286 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -4.025 -2.049 3.103 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -4.112 -3.715 2.483 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -2.753 -2.663 2.020 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -4.467 -0.137 1.609 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -3.216 -0.675 0.463 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -4.882 -0.407 -0.100 1.00 0.00 H new ATOM 146 N PRO W 532 -4.651 -4.112 -3.373 1.00 0.00 N ATOM 147 CA PRO W 532 -4.713 -5.246 -4.296 1.00 0.00 C ATOM 148 C PRO W 532 -4.542 -6.600 -3.604 1.00 0.00 C ATOM 149 O PRO W 532 -4.467 -6.681 -2.379 1.00 0.00 O ATOM 150 CB PRO W 532 -3.570 -4.977 -5.271 1.00 0.00 C ATOM 151 CG PRO W 532 -3.412 -3.498 -5.259 1.00 0.00 C ATOM 152 CD PRO W 532 -3.737 -3.058 -3.855 1.00 0.00 C ATOM 0 HA PRO W 532 -5.689 -5.318 -4.776 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.654 -5.477 -4.956 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -3.806 -5.343 -6.270 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.396 -3.212 -5.533 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.081 -3.028 -5.980 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -2.841 -2.989 -3.238 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.211 -2.077 -3.840 1.00 0.00 H new ATOM 160 N PRO W 533 -4.520 -7.688 -4.396 1.00 0.00 N ATOM 161 CA PRO W 533 -4.408 -9.064 -3.883 1.00 0.00 C ATOM 162 C PRO W 533 -3.057 -9.424 -3.290 1.00 0.00 C ATOM 163 O PRO W 533 -2.872 -10.537 -2.799 1.00 0.00 O ATOM 164 CB PRO W 533 -4.646 -9.931 -5.119 1.00 0.00 C ATOM 165 CG PRO W 533 -5.233 -9.022 -6.143 1.00 0.00 C ATOM 166 CD PRO W 533 -4.653 -7.672 -5.860 1.00 0.00 C ATOM 0 HA PRO W 533 -5.112 -9.203 -3.063 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.714 -10.371 -5.474 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -5.322 -10.756 -4.894 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -4.983 -9.353 -7.151 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.321 -9.004 -6.074 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -3.692 -7.531 -6.354 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.307 -6.869 -6.200 1.00 0.00 H new ATOM 174 N ARG W 534 -2.112 -8.512 -3.344 1.00 0.00 N ATOM 175 CA ARG W 534 -0.786 -8.797 -2.811 1.00 0.00 C ATOM 176 C ARG W 534 -0.114 -7.542 -2.293 1.00 0.00 C ATOM 177 O ARG W 534 1.085 -7.346 -2.489 1.00 0.00 O ATOM 178 CB ARG W 534 0.087 -9.445 -3.887 1.00 0.00 C ATOM 179 CG ARG W 534 -0.418 -10.806 -4.339 1.00 0.00 C ATOM 180 CD ARG W 534 -0.310 -11.840 -3.230 1.00 0.00 C ATOM 181 NE ARG W 534 -1.483 -12.706 -3.178 1.00 0.00 N ATOM 182 CZ ARG W 534 -1.551 -13.812 -2.444 1.00 0.00 C ATOM 183 NH1 ARG W 534 -0.517 -14.183 -1.700 1.00 0.00 N ATOM 184 NH2 ARG W 534 -2.654 -14.549 -2.453 1.00 0.00 N ATOM 0 H ARG W 534 -2.227 -7.580 -3.743 1.00 0.00 H new ATOM 0 HA ARG W 534 -0.906 -9.487 -1.976 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.139 -8.781 -4.750 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.102 -9.552 -3.505 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.457 -10.721 -4.658 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.156 -11.138 -5.204 1.00 0.00 H new ATOM 0 HD2 ARG W 534 0.582 -12.446 -3.385 1.00 0.00 H new ATOM 0 HD3 ARG W 534 -0.190 -11.334 -2.272 1.00 0.00 H new ATOM 0 HE ARG W 534 -2.297 -12.448 -3.736 1.00 0.00 H new ATOM 0 HH11 ARG W 534 0.333 -13.619 -1.690 1.00 0.00 H new ATOM 0 HH12 ARG W 534 -0.572 -15.032 -1.138 1.00 0.00 H new ATOM 0 HH21 ARG W 534 -3.451 -14.267 -3.024 1.00 0.00 H new ATOM 0 HH22 ARG W 534 -2.705 -15.398 -1.889 1.00 0.00 H new ATOM 198 N TRP W 535 -0.883 -6.688 -1.636 1.00 0.00 N ATOM 199 CA TRP W 535 -0.321 -5.453 -1.105 1.00 0.00 C ATOM 200 C TRP W 535 -0.873 -5.107 0.270 1.00 0.00 C ATOM 201 O TRP W 535 -1.838 -5.707 0.743 1.00 0.00 O ATOM 202 CB TRP W 535 -0.569 -4.296 -2.067 1.00 0.00 C ATOM 203 CG TRP W 535 0.034 -4.515 -3.418 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.317 -5.468 -4.326 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.098 -3.768 -4.011 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.458 -5.359 -5.453 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.338 -4.317 -5.283 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.869 -2.684 -3.587 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.319 -3.815 -6.135 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.843 -2.187 -4.432 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.059 -2.753 -5.694 1.00 0.00 C ATOM 0 H TRP W 535 -1.879 -6.821 -1.459 1.00 0.00 H new ATOM 0 HA TRP W 535 0.751 -5.616 -0.997 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.643 -4.146 -2.175 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.161 -3.381 -1.638 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.094 -6.204 -4.180 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.392 -5.953 -6.280 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.707 -2.241 -2.615 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.489 -4.249 -7.109 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.446 -1.350 -4.114 1.00 0.00 H new ATOM 0 HH2 TRP W 535 3.827 -2.342 -6.333 1.00 0.00 H new ATOM 222 N SER W 536 -0.241 -4.122 0.899 1.00 0.00 N ATOM 223 CA SER W 536 -0.640 -3.663 2.221 1.00 0.00 C ATOM 224 C SER W 536 -0.402 -2.163 2.354 1.00 0.00 C ATOM 225 O SER W 536 -0.273 -1.455 1.356 1.00 0.00 O ATOM 226 CB SER W 536 0.140 -4.411 3.302 1.00 0.00 C ATOM 227 OG SER W 536 -0.735 -5.065 4.206 1.00 0.00 O ATOM 0 H SER W 536 0.558 -3.623 0.508 1.00 0.00 H new ATOM 0 HA SER W 536 -1.703 -3.865 2.350 1.00 0.00 H new ATOM 0 HB2 SER W 536 0.800 -5.143 2.837 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.774 -3.711 3.847 1.00 0.00 H new ATOM 0 HG SER W 536 -0.210 -5.537 4.886 1.00 0.00 H new ATOM 233 N MET W 537 -0.344 -1.687 3.590 1.00 0.00 N ATOM 234 CA MET W 537 -0.119 -0.273 3.850 1.00 0.00 C ATOM 235 C MET W 537 0.776 -0.086 5.069 1.00 0.00 C ATOM 236 O MET W 537 0.605 -0.761 6.084 1.00 0.00 O ATOM 237 CB MET W 537 -1.454 0.435 4.068 1.00 0.00 C ATOM 238 CG MET W 537 -2.276 0.590 2.800 1.00 0.00 C ATOM 239 SD MET W 537 -3.536 1.873 2.941 1.00 0.00 S ATOM 240 CE MET W 537 -2.625 3.310 2.380 1.00 0.00 C ATOM 0 H MET W 537 -0.450 -2.259 4.428 1.00 0.00 H new ATOM 0 HA MET W 537 0.381 0.163 2.985 1.00 0.00 H new ATOM 0 HB2 MET W 537 -2.036 -0.123 4.802 1.00 0.00 H new ATOM 0 HB3 MET W 537 -1.267 1.421 4.492 1.00 0.00 H new ATOM 0 HG2 MET W 537 -1.613 0.828 1.968 1.00 0.00 H new ATOM 0 HG3 MET W 537 -2.755 -0.360 2.564 1.00 0.00 H new ATOM 0 HE1 MET W 537 -3.090 4.213 2.776 1.00 0.00 H new ATOM 0 HE2 MET W 537 -1.595 3.248 2.731 1.00 0.00 H new ATOM 0 HE3 MET W 537 -2.635 3.345 1.291 1.00 0.00 H new ATOM 250 N GLN W 538 1.731 0.830 4.964 1.00 0.00 N ATOM 251 CA GLN W 538 2.649 1.094 6.063 1.00 0.00 C ATOM 252 C GLN W 538 3.297 2.467 5.920 1.00 0.00 C ATOM 253 O GLN W 538 3.840 2.802 4.868 1.00 0.00 O ATOM 254 CB GLN W 538 3.728 0.011 6.119 1.00 0.00 C ATOM 255 CG GLN W 538 4.658 0.140 7.316 1.00 0.00 C ATOM 256 CD GLN W 538 4.370 -0.891 8.390 1.00 0.00 C ATOM 257 OE1 GLN W 538 3.237 -1.027 8.850 1.00 0.00 O ATOM 258 NE2 GLN W 538 5.400 -1.624 8.795 1.00 0.00 N ATOM 0 H GLN W 538 1.889 1.400 4.133 1.00 0.00 H new ATOM 0 HA GLN W 538 2.078 1.081 6.991 1.00 0.00 H new ATOM 0 HB2 GLN W 538 3.248 -0.967 6.146 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.319 0.051 5.204 1.00 0.00 H new ATOM 0 HG2 GLN W 538 5.690 0.034 6.983 1.00 0.00 H new ATOM 0 HG3 GLN W 538 4.561 1.139 7.741 1.00 0.00 H new ATOM 0 HE21 GLN W 538 6.323 -1.477 8.386 1.00 0.00 H new ATOM 0 HE22 GLN W 538 5.269 -2.334 9.515 1.00 0.00 H new ATOM 267 N VAL W 539 3.238 3.255 6.989 1.00 0.00 N ATOM 268 CA VAL W 539 3.825 4.590 6.989 1.00 0.00 C ATOM 269 C VAL W 539 5.331 4.516 7.202 1.00 0.00 C ATOM 270 O VAL W 539 5.807 3.831 8.108 1.00 0.00 O ATOM 271 CB VAL W 539 3.204 5.476 8.086 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.678 6.914 7.943 1.00 0.00 C ATOM 273 CG2 VAL W 539 1.686 5.399 8.038 1.00 0.00 C ATOM 0 H VAL W 539 2.789 2.992 7.866 1.00 0.00 H new ATOM 0 HA VAL W 539 3.615 5.034 6.016 1.00 0.00 H new ATOM 0 HB VAL W 539 3.533 5.105 9.057 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.229 7.525 8.726 1.00 0.00 H new ATOM 0 HG12 VAL W 539 4.764 6.950 8.032 1.00 0.00 H new ATOM 0 HG13 VAL W 539 3.381 7.300 6.968 1.00 0.00 H new ATOM 0 HG21 VAL W 539 1.265 6.031 8.820 1.00 0.00 H new ATOM 0 HG22 VAL W 539 1.335 5.743 7.065 1.00 0.00 H new ATOM 0 HG23 VAL W 539 1.369 4.368 8.195 1.00 0.00 H new ATOM 283 N ALA W 540 6.077 5.221 6.360 1.00 0.00 N ATOM 284 CA ALA W 540 7.530 5.227 6.454 1.00 0.00 C ATOM 285 C ALA W 540 8.031 6.472 7.180 1.00 0.00 C ATOM 286 O ALA W 540 7.390 7.522 7.143 1.00 0.00 O ATOM 287 CB ALA W 540 8.144 5.142 5.064 1.00 0.00 C ATOM 0 H ALA W 540 5.700 5.795 5.606 1.00 0.00 H new ATOM 0 HA ALA W 540 7.837 4.356 7.033 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.231 5.147 5.145 1.00 0.00 H new ATOM 0 HB2 ALA W 540 7.821 4.221 4.579 1.00 0.00 H new ATOM 0 HB3 ALA W 540 7.821 5.997 4.470 1.00 0.00 H new ATOM 293 N PRO W 541 9.197 6.373 7.843 1.00 0.00 N ATOM 294 CA PRO W 541 9.789 7.502 8.566 1.00 0.00 C ATOM 295 C PRO W 541 10.092 8.664 7.630 1.00 0.00 C ATOM 296 O PRO W 541 10.168 9.817 8.053 1.00 0.00 O ATOM 297 CB PRO W 541 11.087 6.926 9.146 1.00 0.00 C ATOM 298 CG PRO W 541 11.374 5.716 8.325 1.00 0.00 C ATOM 299 CD PRO W 541 10.036 5.168 7.921 1.00 0.00 C ATOM 0 HA PRO W 541 9.120 7.901 9.328 1.00 0.00 H new ATOM 0 HB2 PRO W 541 11.901 7.648 9.083 1.00 0.00 H new ATOM 0 HB3 PRO W 541 10.969 6.669 10.199 1.00 0.00 H new ATOM 0 HG2 PRO W 541 11.973 5.970 7.450 1.00 0.00 H new ATOM 0 HG3 PRO W 541 11.941 4.981 8.897 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.085 4.647 6.965 1.00 0.00 H new ATOM 0 HD3 PRO W 541 9.653 4.456 8.652 1.00 0.00 H new ATOM 307 N ASN W 542 10.252 8.346 6.348 1.00 0.00 N ATOM 308 CA ASN W 542 10.534 9.351 5.331 1.00 0.00 C ATOM 309 C ASN W 542 9.568 10.522 5.449 1.00 0.00 C ATOM 310 O ASN W 542 9.951 11.680 5.276 1.00 0.00 O ATOM 311 CB ASN W 542 10.426 8.719 3.943 1.00 0.00 C ATOM 312 CG ASN W 542 11.012 9.589 2.851 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.838 10.463 3.111 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.580 9.351 1.618 1.00 0.00 N ATOM 0 H ASN W 542 10.190 7.393 5.989 1.00 0.00 H new ATOM 0 HA ASN W 542 11.546 9.727 5.480 1.00 0.00 H new ATOM 0 HB2 ASN W 542 10.937 7.756 3.947 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.377 8.522 3.720 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.934 9.904 0.838 1.00 0.00 H new ATOM 0 HD22 ASN W 542 9.894 8.615 1.451 1.00 0.00 H new ATOM 321 N GLY W 543 8.310 10.211 5.745 1.00 0.00 N ATOM 322 CA GLY W 543 7.303 11.244 5.881 1.00 0.00 C ATOM 323 C GLY W 543 6.031 10.924 5.118 1.00 0.00 C ATOM 324 O GLY W 543 5.012 11.593 5.293 1.00 0.00 O ATOM 0 H GLY W 543 7.971 9.260 5.893 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.065 11.378 6.936 1.00 0.00 H new ATOM 0 HA3 GLY W 543 7.708 12.191 5.523 1.00 0.00 H new ATOM 328 N ARG W 544 6.086 9.901 4.267 1.00 0.00 N ATOM 329 CA ARG W 544 4.926 9.504 3.481 1.00 0.00 C ATOM 330 C ARG W 544 4.688 8.002 3.573 1.00 0.00 C ATOM 331 O ARG W 544 5.606 7.231 3.849 1.00 0.00 O ATOM 332 CB ARG W 544 5.109 9.919 2.019 1.00 0.00 C ATOM 333 CG ARG W 544 6.110 9.062 1.262 1.00 0.00 C ATOM 334 CD ARG W 544 7.301 9.880 0.790 1.00 0.00 C ATOM 335 NE ARG W 544 6.890 11.137 0.169 1.00 0.00 N ATOM 336 CZ ARG W 544 7.688 12.193 0.044 1.00 0.00 C ATOM 337 NH1 ARG W 544 8.933 12.147 0.499 1.00 0.00 N ATOM 338 NH2 ARG W 544 7.240 13.299 -0.536 1.00 0.00 N ATOM 0 H ARG W 544 6.920 9.336 4.107 1.00 0.00 H new ATOM 0 HA ARG W 544 4.052 10.012 3.889 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.145 9.869 1.513 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.434 10.959 1.984 1.00 0.00 H new ATOM 0 HG2 ARG W 544 6.456 8.252 1.904 1.00 0.00 H new ATOM 0 HG3 ARG W 544 5.621 8.602 0.404 1.00 0.00 H new ATOM 0 HD2 ARG W 544 7.955 10.091 1.637 1.00 0.00 H new ATOM 0 HD3 ARG W 544 7.882 9.296 0.076 1.00 0.00 H new ATOM 0 HE ARG W 544 5.937 11.208 -0.189 1.00 0.00 H new ATOM 0 HH11 ARG W 544 9.281 11.299 0.947 1.00 0.00 H new ATOM 0 HH12 ARG W 544 9.542 12.959 0.401 1.00 0.00 H new ATOM 0 HH21 ARG W 544 6.283 13.339 -0.886 1.00 0.00 H new ATOM 0 HH22 ARG W 544 7.853 14.109 -0.632 1.00 0.00 H new ATOM 352 N THR W 545 3.447 7.596 3.331 1.00 0.00 N ATOM 353 CA THR W 545 3.083 6.188 3.377 1.00 0.00 C ATOM 354 C THR W 545 3.419 5.508 2.061 1.00 0.00 C ATOM 355 O THR W 545 3.338 6.119 0.996 1.00 0.00 O ATOM 356 CB THR W 545 1.585 5.992 3.662 1.00 0.00 C ATOM 357 OG1 THR W 545 0.843 7.127 3.203 1.00 0.00 O ATOM 358 CG2 THR W 545 1.337 5.786 5.148 1.00 0.00 C ATOM 0 H THR W 545 2.677 8.224 3.101 1.00 0.00 H new ATOM 0 HA THR W 545 3.656 5.741 4.189 1.00 0.00 H new ATOM 0 HB THR W 545 1.253 5.102 3.128 1.00 0.00 H new ATOM 0 HG1 THR W 545 -0.110 6.991 3.388 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.270 5.650 5.323 1.00 0.00 H new ATOM 0 HG22 THR W 545 1.876 4.902 5.488 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.687 6.659 5.700 1.00 0.00 H new ATOM 366 N PHE W 546 3.799 4.243 2.138 1.00 0.00 N ATOM 367 CA PHE W 546 4.147 3.488 0.949 1.00 0.00 C ATOM 368 C PHE W 546 3.230 2.284 0.783 1.00 0.00 C ATOM 369 O PHE W 546 2.316 2.069 1.578 1.00 0.00 O ATOM 370 CB PHE W 546 5.603 3.036 1.017 1.00 0.00 C ATOM 371 CG PHE W 546 5.977 2.393 2.320 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.143 3.156 3.467 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.167 1.022 2.398 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.490 2.560 4.665 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.513 0.423 3.593 1.00 0.00 C ATOM 376 CZ PHE W 546 6.675 1.193 4.727 1.00 0.00 C ATOM 0 H PHE W 546 3.874 3.720 3.010 1.00 0.00 H new ATOM 0 HA PHE W 546 4.019 4.138 0.083 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.793 2.332 0.207 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.249 3.897 0.849 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.000 4.226 3.423 1.00 0.00 H new ATOM 0 HD2 PHE W 546 6.043 0.415 1.513 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.616 3.163 5.552 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.657 -0.646 3.640 1.00 0.00 H new ATOM 0 HZ PHE W 546 6.946 0.726 5.662 1.00 0.00 H new ATOM 386 N PHE W 547 3.481 1.502 -0.258 1.00 0.00 N ATOM 387 CA PHE W 547 2.679 0.317 -0.534 1.00 0.00 C ATOM 388 C PHE W 547 3.552 -0.916 -0.626 1.00 0.00 C ATOM 389 O PHE W 547 4.494 -0.974 -1.417 1.00 0.00 O ATOM 390 CB PHE W 547 1.885 0.496 -1.825 1.00 0.00 C ATOM 391 CG PHE W 547 0.404 0.618 -1.598 1.00 0.00 C ATOM 392 CD1 PHE W 547 -0.154 1.830 -1.226 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.427 -0.479 -1.753 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.514 1.946 -1.014 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.789 -0.369 -1.543 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.333 0.845 -1.174 1.00 0.00 C ATOM 0 H PHE W 547 4.234 1.667 -0.926 1.00 0.00 H new ATOM 0 HA PHE W 547 1.980 0.184 0.292 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.241 1.387 -2.342 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.077 -0.352 -2.482 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.482 2.694 -1.100 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.006 -1.431 -2.041 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.937 2.896 -0.723 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.427 -1.232 -1.667 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.397 0.934 -1.011 1.00 0.00 H new ATOM 406 N ILE W 548 3.225 -1.903 0.189 1.00 0.00 N ATOM 407 CA ILE W 548 3.970 -3.142 0.208 1.00 0.00 C ATOM 408 C ILE W 548 3.456 -4.091 -0.865 1.00 0.00 C ATOM 409 O ILE W 548 2.271 -4.103 -1.186 1.00 0.00 O ATOM 410 CB ILE W 548 3.889 -3.812 1.594 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.534 -2.907 2.644 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.561 -5.180 1.581 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.580 -2.461 3.730 1.00 0.00 C ATOM 0 H ILE W 548 2.446 -1.867 0.847 1.00 0.00 H new ATOM 0 HA ILE W 548 5.014 -2.910 -0.001 1.00 0.00 H new ATOM 0 HB ILE W 548 2.839 -3.960 1.847 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.371 -3.435 3.102 1.00 0.00 H new ATOM 0 HG13 ILE W 548 4.945 -2.027 2.149 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.489 -5.630 2.571 1.00 0.00 H new ATOM 0 HG22 ILE W 548 4.065 -5.822 0.854 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.610 -5.067 1.309 1.00 0.00 H new ATOM 0 HD11 ILE W 548 4.108 -1.822 4.438 1.00 0.00 H new ATOM 0 HD12 ILE W 548 2.756 -1.904 3.284 1.00 0.00 H new ATOM 0 HD13 ILE W 548 3.188 -3.334 4.251 1.00 0.00 H new ATOM 425 N ASP W 549 4.367 -4.872 -1.419 1.00 0.00 N ATOM 426 CA ASP W 549 4.034 -5.828 -2.467 1.00 0.00 C ATOM 427 C ASP W 549 4.459 -7.239 -2.069 1.00 0.00 C ATOM 428 O ASP W 549 5.650 -7.532 -1.956 1.00 0.00 O ATOM 429 CB ASP W 549 4.709 -5.431 -3.781 1.00 0.00 C ATOM 430 CG ASP W 549 4.410 -6.407 -4.902 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.276 -6.382 -5.425 1.00 0.00 O ATOM 432 OD2 ASP W 549 5.310 -7.198 -5.257 1.00 0.00 O ATOM 0 H ASP W 549 5.353 -4.864 -1.159 1.00 0.00 H new ATOM 0 HA ASP W 549 2.953 -5.818 -2.605 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.375 -4.435 -4.071 1.00 0.00 H new ATOM 0 HB3 ASP W 549 5.787 -5.374 -3.630 1.00 0.00 H new ATOM 437 N HIS W 550 3.477 -8.108 -1.859 1.00 0.00 N ATOM 438 CA HIS W 550 3.745 -9.489 -1.473 1.00 0.00 C ATOM 439 C HIS W 550 4.175 -10.320 -2.677 1.00 0.00 C ATOM 440 O HIS W 550 4.970 -11.251 -2.548 1.00 0.00 O ATOM 441 CB HIS W 550 2.504 -10.108 -0.830 1.00 0.00 C ATOM 442 CG HIS W 550 2.007 -9.352 0.364 1.00 0.00 C ATOM 443 ND1 HIS W 550 1.477 -10.002 1.452 1.00 0.00 N ATOM 444 CD2 HIS W 550 1.982 -8.016 0.590 1.00 0.00 C ATOM 445 CE1 HIS W 550 1.142 -9.056 2.310 1.00 0.00 C ATOM 446 NE2 HIS W 550 1.429 -7.836 1.831 1.00 0.00 N ATOM 0 H HIS W 550 2.487 -7.881 -1.950 1.00 0.00 H new ATOM 0 HA HIS W 550 4.560 -9.485 -0.749 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.708 -10.161 -1.573 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.731 -11.132 -0.533 1.00 0.00 H new ATOM 0 HD1 HIS W 550 1.365 -11.009 1.572 1.00 0.00 H new ATOM 0 HD2 HIS W 550 2.330 -7.243 -0.079 1.00 0.00 H new ATOM 0 HE1 HIS W 550 0.694 -9.241 3.275 1.00 0.00 H new ATOM 454 N ALA W 551 3.647 -9.978 -3.847 1.00 0.00 N ATOM 455 CA ALA W 551 3.977 -10.693 -5.076 1.00 0.00 C ATOM 456 C ALA W 551 5.485 -10.863 -5.225 1.00 0.00 C ATOM 457 O ALA W 551 5.966 -11.925 -5.619 1.00 0.00 O ATOM 458 CB ALA W 551 3.404 -9.962 -6.280 1.00 0.00 C ATOM 0 H ALA W 551 2.988 -9.209 -3.971 1.00 0.00 H new ATOM 0 HA ALA W 551 3.531 -11.686 -5.021 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.657 -10.506 -7.190 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.320 -9.898 -6.185 1.00 0.00 H new ATOM 0 HB3 ALA W 551 3.823 -8.957 -6.329 1.00 0.00 H new ATOM 464 N SER W 552 6.226 -9.808 -4.903 1.00 0.00 N ATOM 465 CA SER W 552 7.681 -9.837 -4.995 1.00 0.00 C ATOM 466 C SER W 552 8.336 -9.512 -3.649 1.00 0.00 C ATOM 467 O SER W 552 9.561 -9.459 -3.550 1.00 0.00 O ATOM 468 CB SER W 552 8.162 -8.847 -6.057 1.00 0.00 C ATOM 469 OG SER W 552 9.069 -9.462 -6.955 1.00 0.00 O ATOM 0 H SER W 552 5.842 -8.921 -4.576 1.00 0.00 H new ATOM 0 HA SER W 552 7.975 -10.847 -5.279 1.00 0.00 H new ATOM 0 HB2 SER W 552 7.307 -8.457 -6.609 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.644 -7.997 -5.574 1.00 0.00 H new ATOM 0 HG SER W 552 9.360 -8.808 -7.625 1.00 0.00 H new ATOM 475 N ARG W 553 7.521 -9.293 -2.618 1.00 0.00 N ATOM 476 CA ARG W 553 8.039 -8.973 -1.292 1.00 0.00 C ATOM 477 C ARG W 553 8.856 -7.685 -1.322 1.00 0.00 C ATOM 478 O ARG W 553 10.047 -7.687 -1.010 1.00 0.00 O ATOM 479 CB ARG W 553 8.897 -10.123 -0.762 1.00 0.00 C ATOM 480 CG ARG W 553 8.094 -11.352 -0.368 1.00 0.00 C ATOM 481 CD ARG W 553 7.107 -11.042 0.746 1.00 0.00 C ATOM 482 NE ARG W 553 6.355 -12.223 1.159 1.00 0.00 N ATOM 483 CZ ARG W 553 6.809 -13.123 2.027 1.00 0.00 C ATOM 484 NH1 ARG W 553 8.014 -12.984 2.563 1.00 0.00 N ATOM 485 NH2 ARG W 553 6.058 -14.163 2.358 1.00 0.00 N ATOM 0 H ARG W 553 6.503 -9.331 -2.676 1.00 0.00 H new ATOM 0 HA ARG W 553 7.189 -8.828 -0.625 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.624 -10.404 -1.524 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.461 -9.775 0.104 1.00 0.00 H new ATOM 0 HG2 ARG W 553 7.556 -11.730 -1.237 1.00 0.00 H new ATOM 0 HG3 ARG W 553 8.772 -12.142 -0.045 1.00 0.00 H new ATOM 0 HD2 ARG W 553 7.645 -10.637 1.603 1.00 0.00 H new ATOM 0 HD3 ARG W 553 6.414 -10.270 0.411 1.00 0.00 H new ATOM 0 HE ARG W 553 5.428 -12.366 0.759 1.00 0.00 H new ATOM 0 HH11 ARG W 553 8.596 -12.185 2.310 1.00 0.00 H new ATOM 0 HH12 ARG W 553 8.359 -13.676 3.228 1.00 0.00 H new ATOM 0 HH21 ARG W 553 5.131 -14.274 1.947 1.00 0.00 H new ATOM 0 HH22 ARG W 553 6.407 -14.853 3.024 1.00 0.00 H new ATOM 499 N ARG W 554 8.210 -6.586 -1.701 1.00 0.00 N ATOM 500 CA ARG W 554 8.879 -5.292 -1.772 1.00 0.00 C ATOM 501 C ARG W 554 7.913 -4.165 -1.421 1.00 0.00 C ATOM 502 O ARG W 554 6.824 -4.412 -0.909 1.00 0.00 O ATOM 503 CB ARG W 554 9.453 -5.071 -3.172 1.00 0.00 C ATOM 504 CG ARG W 554 10.167 -6.289 -3.735 1.00 0.00 C ATOM 505 CD ARG W 554 10.473 -6.122 -5.215 1.00 0.00 C ATOM 506 NE ARG W 554 9.275 -5.823 -5.993 1.00 0.00 N ATOM 507 CZ ARG W 554 9.303 -5.337 -7.229 1.00 0.00 C ATOM 508 NH1 ARG W 554 10.465 -5.101 -7.825 1.00 0.00 N ATOM 509 NH2 ARG W 554 8.171 -5.087 -7.872 1.00 0.00 N ATOM 0 H ARG W 554 7.225 -6.566 -1.963 1.00 0.00 H new ATOM 0 HA ARG W 554 9.694 -5.288 -1.048 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.645 -4.790 -3.847 1.00 0.00 H new ATOM 0 HB3 ARG W 554 10.150 -4.233 -3.142 1.00 0.00 H new ATOM 0 HG2 ARG W 554 11.095 -6.454 -3.187 1.00 0.00 H new ATOM 0 HG3 ARG W 554 9.549 -7.175 -3.588 1.00 0.00 H new ATOM 0 HD2 ARG W 554 11.199 -5.320 -5.346 1.00 0.00 H new ATOM 0 HD3 ARG W 554 10.933 -7.034 -5.595 1.00 0.00 H new ATOM 0 HE ARG W 554 8.366 -5.997 -5.564 1.00 0.00 H new ATOM 0 HH11 ARG W 554 11.338 -5.293 -7.334 1.00 0.00 H new ATOM 0 HH12 ARG W 554 10.485 -4.728 -8.774 1.00 0.00 H new ATOM 0 HH21 ARG W 554 7.276 -5.268 -7.418 1.00 0.00 H new ATOM 0 HH22 ARG W 554 8.195 -4.714 -8.821 1.00 0.00 H new ATOM 523 N THR W 555 8.316 -2.930 -1.703 1.00 0.00 N ATOM 524 CA THR W 555 7.481 -1.766 -1.420 1.00 0.00 C ATOM 525 C THR W 555 7.682 -0.682 -2.474 1.00 0.00 C ATOM 526 O THR W 555 8.484 -0.838 -3.394 1.00 0.00 O ATOM 527 CB THR W 555 7.787 -1.168 -0.032 1.00 0.00 C ATOM 528 OG1 THR W 555 9.174 -0.824 0.057 1.00 0.00 O ATOM 529 CG2 THR W 555 7.432 -2.145 1.079 1.00 0.00 C ATOM 0 H THR W 555 9.217 -2.709 -2.128 1.00 0.00 H new ATOM 0 HA THR W 555 6.447 -2.111 -1.438 1.00 0.00 H new ATOM 0 HB THR W 555 7.178 -0.272 0.090 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.361 -0.443 0.941 1.00 0.00 H new ATOM 0 HG21 THR W 555 7.659 -1.695 2.045 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.369 -2.382 1.030 1.00 0.00 H new ATOM 0 HG23 THR W 555 8.013 -3.059 0.959 1.00 0.00 H new ATOM 537 N THR W 556 6.949 0.418 -2.330 1.00 0.00 N ATOM 538 CA THR W 556 7.050 1.530 -3.269 1.00 0.00 C ATOM 539 C THR W 556 6.268 2.741 -2.779 1.00 0.00 C ATOM 540 O THR W 556 5.425 2.633 -1.889 1.00 0.00 O ATOM 541 CB THR W 556 6.537 1.141 -4.669 1.00 0.00 C ATOM 542 OG1 THR W 556 6.187 2.315 -5.411 1.00 0.00 O ATOM 543 CG2 THR W 556 5.330 0.219 -4.570 1.00 0.00 C ATOM 0 H THR W 556 6.280 0.563 -1.574 1.00 0.00 H new ATOM 0 HA THR W 556 8.108 1.783 -3.335 1.00 0.00 H new ATOM 0 HB THR W 556 7.337 0.611 -5.186 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.864 2.056 -6.299 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.987 -0.041 -5.572 1.00 0.00 H new ATOM 0 HG22 THR W 556 5.609 -0.689 -4.035 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.528 0.725 -4.032 1.00 0.00 H new ATOM 551 N TRP W 557 6.550 3.896 -3.373 1.00 0.00 N ATOM 552 CA TRP W 557 5.872 5.135 -3.006 1.00 0.00 C ATOM 553 C TRP W 557 4.587 5.327 -3.803 1.00 0.00 C ATOM 554 O TRP W 557 4.054 6.433 -3.871 1.00 0.00 O ATOM 555 CB TRP W 557 6.786 6.330 -3.256 1.00 0.00 C ATOM 556 CG TRP W 557 7.977 6.375 -2.355 1.00 0.00 C ATOM 557 CD1 TRP W 557 9.283 6.518 -2.724 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.968 6.277 -0.932 1.00 0.00 C ATOM 559 NE1 TRP W 557 10.087 6.518 -1.610 1.00 0.00 N ATOM 560 CE2 TRP W 557 9.301 6.372 -0.496 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.957 6.122 0.015 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.650 6.313 0.849 1.00 0.00 C ATOM 563 CZ3 TRP W 557 7.302 6.064 1.352 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.639 6.162 1.759 1.00 0.00 C ATOM 0 H TRP W 557 7.245 4.000 -4.112 1.00 0.00 H new ATOM 0 HA TRP W 557 5.623 5.067 -1.947 1.00 0.00 H new ATOM 0 HB2 TRP W 557 7.126 6.306 -4.291 1.00 0.00 H new ATOM 0 HB3 TRP W 557 6.212 7.248 -3.130 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.633 6.617 -3.741 1.00 0.00 H new ATOM 0 HE1 TRP W 557 11.103 6.611 -1.611 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.924 6.049 -0.290 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.681 6.384 1.164 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.528 5.941 2.095 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.877 6.118 2.812 1.00 0.00 H new ATOM 575 N ILE W 558 4.099 4.259 -4.419 1.00 0.00 N ATOM 576 CA ILE W 558 2.892 4.346 -5.220 1.00 0.00 C ATOM 577 C ILE W 558 1.876 3.283 -4.824 1.00 0.00 C ATOM 578 O ILE W 558 2.235 2.151 -4.499 1.00 0.00 O ATOM 579 CB ILE W 558 3.220 4.215 -6.715 1.00 0.00 C ATOM 580 CG1 ILE W 558 4.401 5.134 -7.067 1.00 0.00 C ATOM 581 CG2 ILE W 558 1.994 4.536 -7.560 1.00 0.00 C ATOM 582 CD1 ILE W 558 4.015 6.586 -7.266 1.00 0.00 C ATOM 0 H ILE W 558 4.519 3.330 -4.379 1.00 0.00 H new ATOM 0 HA ILE W 558 2.453 5.326 -5.033 1.00 0.00 H new ATOM 0 HB ILE W 558 3.508 3.187 -6.933 1.00 0.00 H new ATOM 0 HG12 ILE W 558 5.145 5.072 -6.273 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.875 4.767 -7.977 1.00 0.00 H new ATOM 0 HG21 ILE W 558 2.244 4.438 -8.616 1.00 0.00 H new ATOM 0 HG22 ILE W 558 1.190 3.843 -7.312 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.669 5.557 -7.357 1.00 0.00 H new ATOM 0 HD11 ILE W 558 4.903 7.168 -7.511 1.00 0.00 H new ATOM 0 HD12 ILE W 558 3.295 6.663 -8.080 1.00 0.00 H new ATOM 0 HD13 ILE W 558 3.569 6.973 -6.350 1.00 0.00 H new ATOM 594 N ASP W 559 0.604 3.665 -4.848 1.00 0.00 N ATOM 595 CA ASP W 559 -0.476 2.758 -4.485 1.00 0.00 C ATOM 596 C ASP W 559 -1.128 2.158 -5.730 1.00 0.00 C ATOM 597 O ASP W 559 -1.807 2.864 -6.477 1.00 0.00 O ATOM 598 CB ASP W 559 -1.532 3.505 -3.665 1.00 0.00 C ATOM 599 CG ASP W 559 -0.926 4.361 -2.569 1.00 0.00 C ATOM 600 OD1 ASP W 559 0.318 4.389 -2.453 1.00 0.00 O ATOM 601 OD2 ASP W 559 -1.696 5.005 -1.826 1.00 0.00 O ATOM 0 H ASP W 559 0.296 4.600 -5.116 1.00 0.00 H new ATOM 0 HA ASP W 559 -0.054 1.949 -3.889 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.122 4.137 -4.329 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -2.217 2.784 -3.220 1.00 0.00 H new ATOM 606 N PRO W 560 -0.945 0.846 -5.977 1.00 0.00 N ATOM 607 CA PRO W 560 -1.540 0.189 -7.139 1.00 0.00 C ATOM 608 C PRO W 560 -3.022 0.511 -7.256 1.00 0.00 C ATOM 609 O PRO W 560 -3.560 0.638 -8.357 1.00 0.00 O ATOM 610 CB PRO W 560 -1.331 -1.311 -6.881 1.00 0.00 C ATOM 611 CG PRO W 560 -0.763 -1.426 -5.501 1.00 0.00 C ATOM 612 CD PRO W 560 -0.168 -0.091 -5.156 1.00 0.00 C ATOM 0 HA PRO W 560 -1.086 0.521 -8.073 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -2.273 -1.854 -6.960 1.00 0.00 H new ATOM 0 HB3 PRO W 560 -0.652 -1.741 -7.618 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.540 -1.698 -4.786 1.00 0.00 H new ATOM 0 HG3 PRO W 560 -0.005 -2.208 -5.460 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -0.264 0.130 -4.093 1.00 0.00 H new ATOM 0 HD3 PRO W 560 0.895 -0.050 -5.395 1.00 0.00 H new ATOM 620 N ARG W 561 -3.674 0.653 -6.108 1.00 0.00 N ATOM 621 CA ARG W 561 -5.096 0.973 -6.065 1.00 0.00 C ATOM 622 C ARG W 561 -5.390 2.223 -6.890 1.00 0.00 C ATOM 623 O ARG W 561 -6.490 2.386 -7.416 1.00 0.00 O ATOM 624 CB ARG W 561 -5.555 1.184 -4.618 1.00 0.00 C ATOM 625 CG ARG W 561 -4.508 1.845 -3.734 1.00 0.00 C ATOM 626 CD ARG W 561 -5.105 2.960 -2.890 1.00 0.00 C ATOM 627 NE ARG W 561 -5.345 2.533 -1.513 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.403 3.367 -0.477 1.00 0.00 C ATOM 629 NH1 ARG W 561 -5.260 4.673 -0.660 1.00 0.00 N ATOM 630 NH2 ARG W 561 -5.609 2.893 0.743 1.00 0.00 N ATOM 0 H ARG W 561 -3.239 0.551 -5.191 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.646 0.134 -6.491 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.457 1.796 -4.618 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.825 0.220 -4.187 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -4.058 1.097 -3.082 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -3.709 2.248 -4.356 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -4.432 3.817 -2.892 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -6.043 3.291 -3.336 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.476 1.537 -1.335 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -5.105 5.043 -1.598 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -5.305 5.308 0.137 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -5.723 1.890 0.888 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -5.654 3.531 1.537 1.00 0.00 H new ATOM 644 N ASN W 562 -4.398 3.103 -6.995 1.00 0.00 N ATOM 645 CA ASN W 562 -4.552 4.339 -7.755 1.00 0.00 C ATOM 646 C ASN W 562 -3.394 4.531 -8.729 1.00 0.00 C ATOM 647 O ASN W 562 -3.576 4.463 -9.946 1.00 0.00 O ATOM 648 CB ASN W 562 -4.639 5.538 -6.807 1.00 0.00 C ATOM 649 CG ASN W 562 -5.448 5.233 -5.561 1.00 0.00 C ATOM 650 OD1 ASN W 562 -4.898 5.571 -4.402 1.00 0.00 O flip ATOM 651 ND2 ASN W 562 -6.554 4.699 -5.641 1.00 0.00 N flip ATOM 0 H ASN W 562 -3.481 2.983 -6.564 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.476 4.268 -8.329 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -3.633 5.843 -6.518 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -5.089 6.381 -7.332 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -6.938 4.456 -6.554 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -7.086 4.499 -4.794 1.00 0.00 H new ATOM 658 N GLY W 563 -2.203 4.772 -8.189 1.00 0.00 N ATOM 659 CA GLY W 563 -1.035 4.971 -9.028 1.00 0.00 C ATOM 660 C GLY W 563 -0.408 6.338 -8.832 1.00 0.00 C ATOM 661 O GLY W 563 0.034 6.969 -9.792 1.00 0.00 O ATOM 0 H GLY W 563 -2.026 4.833 -7.186 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.296 4.201 -8.807 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.318 4.851 -10.074 1.00 0.00 H new ATOM 727 N GLY P 228 13.836 7.242 1.589 1.00 0.00 N ATOM 728 CA GLY P 228 13.661 6.381 2.744 1.00 0.00 C ATOM 729 C GLY P 228 12.429 5.505 2.634 1.00 0.00 C ATOM 730 O GLY P 228 11.427 5.745 3.308 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.542 5.750 2.860 1.00 0.00 H new ATOM 0 HA3 GLY P 228 13.588 6.994 3.642 1.00 0.00 H new ATOM 734 N LEU P 229 12.499 4.490 1.780 1.00 0.00 N ATOM 735 CA LEU P 229 11.378 3.577 1.583 1.00 0.00 C ATOM 736 C LEU P 229 11.676 2.197 2.165 1.00 0.00 C ATOM 737 O LEU P 229 12.051 1.278 1.438 1.00 0.00 O ATOM 738 CB LEU P 229 11.052 3.444 0.093 1.00 0.00 C ATOM 739 CG LEU P 229 10.016 2.370 -0.248 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.697 3.010 -0.654 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.534 1.464 -1.356 1.00 0.00 C ATOM 0 H LEU P 229 13.320 4.278 1.213 1.00 0.00 H new ATOM 0 HA LEU P 229 10.518 3.995 2.107 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.690 4.405 -0.272 1.00 0.00 H new ATOM 0 HB3 LEU P 229 11.973 3.224 -0.447 1.00 0.00 H new ATOM 0 HG LEU P 229 9.843 1.763 0.641 1.00 0.00 H new ATOM 0 HD11 LEU P 229 7.973 2.231 -0.893 1.00 0.00 H new ATOM 0 HD12 LEU P 229 8.319 3.617 0.168 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.853 3.641 -1.529 1.00 0.00 H new ATOM 0 HD21 LEU P 229 9.785 0.706 -1.586 1.00 0.00 H new ATOM 0 HD22 LEU P 229 10.735 2.058 -2.248 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.453 0.978 -1.029 1.00 0.00 H new ATOM 753 N PRO P 230 11.505 2.029 3.487 1.00 0.00 N ATOM 754 CA PRO P 230 11.748 0.749 4.153 1.00 0.00 C ATOM 755 C PRO P 230 11.178 -0.420 3.356 1.00 0.00 C ATOM 756 O PRO P 230 9.977 -0.683 3.392 1.00 0.00 O ATOM 757 CB PRO P 230 11.014 0.908 5.481 1.00 0.00 C ATOM 758 CG PRO P 230 11.069 2.368 5.768 1.00 0.00 C ATOM 759 CD PRO P 230 11.049 3.066 4.431 1.00 0.00 C ATOM 0 HA PRO P 230 12.810 0.528 4.264 1.00 0.00 H new ATOM 0 HB2 PRO P 230 9.985 0.557 5.410 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.494 0.330 6.271 1.00 0.00 H new ATOM 0 HG2 PRO P 230 10.221 2.676 6.379 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.972 2.621 6.325 1.00 0.00 H new ATOM 0 HD2 PRO P 230 10.050 3.423 4.181 1.00 0.00 H new ATOM 0 HD3 PRO P 230 11.709 3.933 4.422 1.00 0.00 H new ATOM 767 N SER P 231 12.050 -1.109 2.630 1.00 0.00 N ATOM 768 CA SER P 231 11.636 -2.243 1.811 1.00 0.00 C ATOM 769 C SER P 231 10.818 -3.240 2.621 1.00 0.00 C ATOM 770 O SER P 231 10.908 -3.287 3.848 1.00 0.00 O ATOM 771 CB SER P 231 12.858 -2.937 1.209 1.00 0.00 C ATOM 772 OG SER P 231 14.018 -2.133 1.342 1.00 0.00 O ATOM 0 H SER P 231 13.048 -0.903 2.591 1.00 0.00 H new ATOM 0 HA SER P 231 11.008 -1.862 1.006 1.00 0.00 H new ATOM 0 HB2 SER P 231 13.017 -3.895 1.704 1.00 0.00 H new ATOM 0 HB3 SER P 231 12.677 -3.149 0.155 1.00 0.00 H new ATOM 0 HG SER P 231 14.786 -2.600 0.951 1.00 0.00 H new