USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 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 -175:sc= -0.336 (180deg=-0.505) USER MOD Single : W 538 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : W 542 ASN : amide:sc= 0.465 K(o=0.47,f=-1.3!) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0908 USER MOD Single : W 550 HIS : no HE2:sc= -1.13 K(o=-1.1,f=-0.56) USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot -169:sc= -2.51 USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.566 USER MOD Single : W 562 ASN : amide:sc= -1.61 X(o=-1.6,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.554 -2.539 -0.882 1.00 0.00 N ATOM 128 CA LEU W 531 -5.255 -2.924 -1.423 1.00 0.00 C ATOM 129 C LEU W 531 -5.385 -4.181 -2.277 1.00 0.00 C ATOM 130 O LEU W 531 -6.134 -5.096 -1.934 1.00 0.00 O ATOM 131 CB LEU W 531 -4.263 -3.163 -0.285 1.00 0.00 C ATOM 132 CG LEU W 531 -4.349 -2.158 0.864 1.00 0.00 C ATOM 133 CD1 LEU W 531 -5.031 -2.784 2.072 1.00 0.00 C ATOM 134 CD2 LEU W 531 -2.965 -1.655 1.234 1.00 0.00 C ATOM 0 HA LEU W 531 -4.886 -2.113 -2.051 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -4.424 -4.164 0.114 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -3.252 -3.142 -0.693 1.00 0.00 H new ATOM 0 HG LEU W 531 -4.948 -1.309 0.535 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -5.083 -2.054 2.880 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -6.039 -3.096 1.799 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -4.460 -3.651 2.403 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -3.045 -0.941 2.053 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -2.343 -2.495 1.544 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -2.512 -1.168 0.371 1.00 0.00 H new ATOM 146 N PRO W 532 -4.668 -4.240 -3.411 1.00 0.00 N ATOM 147 CA PRO W 532 -4.722 -5.389 -4.314 1.00 0.00 C ATOM 148 C PRO W 532 -4.506 -6.723 -3.596 1.00 0.00 C ATOM 149 O PRO W 532 -4.448 -6.780 -2.369 1.00 0.00 O ATOM 150 CB PRO W 532 -3.596 -5.119 -5.310 1.00 0.00 C ATOM 151 CG PRO W 532 -3.446 -3.640 -5.312 1.00 0.00 C ATOM 152 CD PRO W 532 -3.760 -3.188 -3.910 1.00 0.00 C ATOM 0 HA PRO W 532 -5.703 -5.486 -4.780 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.672 -5.611 -5.007 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -3.846 -5.494 -6.303 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.435 -3.351 -5.598 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.124 -3.180 -6.031 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -2.860 -3.111 -3.301 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.236 -2.207 -3.900 1.00 0.00 H new ATOM 160 N PRO W 533 -4.420 -7.822 -4.367 1.00 0.00 N ATOM 161 CA PRO W 533 -4.255 -9.179 -3.823 1.00 0.00 C ATOM 162 C PRO W 533 -2.913 -9.454 -3.164 1.00 0.00 C ATOM 163 O PRO W 533 -2.742 -10.478 -2.503 1.00 0.00 O ATOM 164 CB PRO W 533 -4.394 -10.080 -5.049 1.00 0.00 C ATOM 165 CG PRO W 533 -5.010 -9.228 -6.106 1.00 0.00 C ATOM 166 CD PRO W 533 -4.525 -7.839 -5.834 1.00 0.00 C ATOM 0 HA PRO W 533 -4.985 -9.342 -3.030 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.423 -10.460 -5.368 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -5.019 -10.946 -4.830 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -4.712 -9.560 -7.101 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.098 -9.278 -6.066 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -3.565 -7.643 -6.312 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.223 -7.086 -6.200 1.00 0.00 H new ATOM 174 N ARG W 534 -1.960 -8.570 -3.354 1.00 0.00 N ATOM 175 CA ARG W 534 -0.638 -8.774 -2.777 1.00 0.00 C ATOM 176 C ARG W 534 -0.032 -7.473 -2.287 1.00 0.00 C ATOM 177 O ARG W 534 1.135 -7.188 -2.548 1.00 0.00 O ATOM 178 CB ARG W 534 0.292 -9.419 -3.806 1.00 0.00 C ATOM 179 CG ARG W 534 -0.108 -10.836 -4.184 1.00 0.00 C ATOM 180 CD ARG W 534 0.328 -11.839 -3.128 1.00 0.00 C ATOM 181 NE ARG W 534 -0.479 -13.055 -3.162 1.00 0.00 N ATOM 182 CZ ARG W 534 -0.327 -14.063 -2.310 1.00 0.00 C ATOM 183 NH1 ARG W 534 0.595 -13.995 -1.359 1.00 0.00 N ATOM 184 NH2 ARG W 534 -1.097 -15.137 -2.408 1.00 0.00 N ATOM 0 H ARG W 534 -2.066 -7.712 -3.895 1.00 0.00 H new ATOM 0 HA ARG W 534 -0.753 -9.437 -1.919 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.308 -8.803 -4.705 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.307 -9.431 -3.409 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.189 -10.888 -4.312 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.340 -11.098 -5.143 1.00 0.00 H new ATOM 0 HD2 ARG W 534 1.376 -12.095 -3.282 1.00 0.00 H new ATOM 0 HD3 ARG W 534 0.253 -11.382 -2.141 1.00 0.00 H new ATOM 0 HE ARG W 534 -1.199 -13.135 -3.880 1.00 0.00 H new ATOM 0 HH11 ARG W 534 1.188 -13.169 -1.282 1.00 0.00 H new ATOM 0 HH12 ARG W 534 0.711 -14.769 -0.705 1.00 0.00 H new ATOM 0 HH21 ARG W 534 -1.807 -15.190 -3.138 1.00 0.00 H new ATOM 0 HH22 ARG W 534 -0.979 -15.910 -1.753 1.00 0.00 H new ATOM 198 N TRP W 535 -0.823 -6.675 -1.586 1.00 0.00 N ATOM 199 CA TRP W 535 -0.322 -5.402 -1.084 1.00 0.00 C ATOM 200 C TRP W 535 -0.876 -5.052 0.290 1.00 0.00 C ATOM 201 O TRP W 535 -1.805 -5.688 0.789 1.00 0.00 O ATOM 202 CB TRP W 535 -0.645 -4.285 -2.069 1.00 0.00 C ATOM 203 CG TRP W 535 -0.003 -4.477 -3.406 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.300 -5.434 -4.331 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.051 -3.691 -3.965 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.503 -5.294 -5.433 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.343 -4.225 -5.233 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.774 -2.586 -3.514 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.330 -3.686 -6.054 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.753 -2.053 -4.329 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.023 -2.602 -5.587 1.00 0.00 C ATOM 0 H TRP W 535 -1.795 -6.879 -1.355 1.00 0.00 H new ATOM 0 HA TRP W 535 0.758 -5.507 -0.980 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.726 -4.223 -2.197 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.319 -3.333 -1.649 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.059 -6.193 -4.212 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.481 -5.885 -6.264 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.571 -2.155 -2.545 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.541 -4.108 -7.025 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.319 -1.198 -3.990 1.00 0.00 H new ATOM 0 HH2 TRP W 535 3.794 -2.162 -6.202 1.00 0.00 H new ATOM 222 N SER W 536 -0.285 -4.022 0.889 1.00 0.00 N ATOM 223 CA SER W 536 -0.687 -3.548 2.205 1.00 0.00 C ATOM 224 C SER W 536 -0.321 -2.078 2.373 1.00 0.00 C ATOM 225 O SER W 536 -0.048 -1.381 1.396 1.00 0.00 O ATOM 226 CB SER W 536 -0.018 -4.376 3.299 1.00 0.00 C ATOM 227 OG SER W 536 -0.977 -5.078 4.072 1.00 0.00 O ATOM 0 H SER W 536 0.484 -3.495 0.475 1.00 0.00 H new ATOM 0 HA SER W 536 -1.768 -3.657 2.293 1.00 0.00 H new ATOM 0 HB2 SER W 536 0.678 -5.084 2.848 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.567 -3.723 3.947 1.00 0.00 H new ATOM 0 HG SER W 536 -0.520 -5.601 4.764 1.00 0.00 H new ATOM 233 N MET W 537 -0.322 -1.613 3.614 1.00 0.00 N ATOM 234 CA MET W 537 0.005 -0.224 3.905 1.00 0.00 C ATOM 235 C MET W 537 1.030 -0.126 5.030 1.00 0.00 C ATOM 236 O MET W 537 1.115 -1.009 5.884 1.00 0.00 O ATOM 237 CB MET W 537 -1.260 0.534 4.293 1.00 0.00 C ATOM 238 CG MET W 537 -2.278 0.632 3.171 1.00 0.00 C ATOM 239 SD MET W 537 -3.317 2.100 3.300 1.00 0.00 S ATOM 240 CE MET W 537 -4.945 1.356 3.360 1.00 0.00 C ATOM 0 H MET W 537 -0.545 -2.176 4.435 1.00 0.00 H new ATOM 0 HA MET W 537 0.437 0.220 3.008 1.00 0.00 H new ATOM 0 HB2 MET W 537 -1.721 0.041 5.149 1.00 0.00 H new ATOM 0 HB3 MET W 537 -0.987 1.539 4.614 1.00 0.00 H new ATOM 0 HG2 MET W 537 -1.757 0.644 2.214 1.00 0.00 H new ATOM 0 HG3 MET W 537 -2.909 -0.257 3.180 1.00 0.00 H new ATOM 0 HE1 MET W 537 -5.703 2.139 3.351 1.00 0.00 H new ATOM 0 HE2 MET W 537 -5.081 0.709 2.494 1.00 0.00 H new ATOM 0 HE3 MET W 537 -5.043 0.767 4.272 1.00 0.00 H new ATOM 250 N GLN W 538 1.802 0.955 5.027 1.00 0.00 N ATOM 251 CA GLN W 538 2.816 1.168 6.050 1.00 0.00 C ATOM 252 C GLN W 538 3.377 2.586 5.983 1.00 0.00 C ATOM 253 O GLN W 538 3.801 3.047 4.924 1.00 0.00 O ATOM 254 CB GLN W 538 3.948 0.150 5.890 1.00 0.00 C ATOM 255 CG GLN W 538 4.862 0.061 7.101 1.00 0.00 C ATOM 256 CD GLN W 538 4.262 -0.762 8.224 1.00 0.00 C ATOM 257 OE1 GLN W 538 3.838 -0.225 9.246 1.00 0.00 O ATOM 258 NE2 GLN W 538 4.224 -2.077 8.038 1.00 0.00 N ATOM 0 H GLN W 538 1.744 1.696 4.328 1.00 0.00 H new ATOM 0 HA GLN W 538 2.346 1.033 7.024 1.00 0.00 H new ATOM 0 HB2 GLN W 538 3.517 -0.833 5.697 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.542 0.414 5.015 1.00 0.00 H new ATOM 0 HG2 GLN W 538 5.814 -0.378 6.802 1.00 0.00 H new ATOM 0 HG3 GLN W 538 5.075 1.066 7.466 1.00 0.00 H new ATOM 0 HE21 GLN W 538 4.587 -2.481 7.174 1.00 0.00 H new ATOM 0 HE22 GLN W 538 3.832 -2.683 8.759 1.00 0.00 H new ATOM 267 N VAL W 539 3.380 3.267 7.125 1.00 0.00 N ATOM 268 CA VAL W 539 3.895 4.630 7.203 1.00 0.00 C ATOM 269 C VAL W 539 5.401 4.621 7.419 1.00 0.00 C ATOM 270 O VAL W 539 5.901 3.988 8.349 1.00 0.00 O ATOM 271 CB VAL W 539 3.227 5.423 8.343 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.602 6.894 8.261 1.00 0.00 C ATOM 273 CG2 VAL W 539 1.716 5.247 8.303 1.00 0.00 C ATOM 0 H VAL W 539 3.031 2.897 8.009 1.00 0.00 H new ATOM 0 HA VAL W 539 3.662 5.117 6.256 1.00 0.00 H new ATOM 0 HB VAL W 539 3.590 5.032 9.294 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.121 7.438 9.074 1.00 0.00 H new ATOM 0 HG12 VAL W 539 4.684 6.999 8.344 1.00 0.00 H new ATOM 0 HG13 VAL W 539 3.270 7.301 7.306 1.00 0.00 H new ATOM 0 HG21 VAL W 539 1.262 5.814 9.116 1.00 0.00 H new ATOM 0 HG22 VAL W 539 1.333 5.609 7.349 1.00 0.00 H new ATOM 0 HG23 VAL W 539 1.470 4.191 8.416 1.00 0.00 H new ATOM 283 N ALA W 540 6.122 5.315 6.547 1.00 0.00 N ATOM 284 CA ALA W 540 7.572 5.373 6.639 1.00 0.00 C ATOM 285 C ALA W 540 8.038 6.676 7.282 1.00 0.00 C ATOM 286 O ALA W 540 7.361 7.699 7.191 1.00 0.00 O ATOM 287 CB ALA W 540 8.188 5.209 5.257 1.00 0.00 C ATOM 0 H ALA W 540 5.726 5.844 5.770 1.00 0.00 H new ATOM 0 HA ALA W 540 7.905 4.554 7.277 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.274 5.254 5.335 1.00 0.00 H new ATOM 0 HB2 ALA W 540 7.894 4.246 4.839 1.00 0.00 H new ATOM 0 HB3 ALA W 540 7.838 6.010 4.605 1.00 0.00 H new ATOM 293 N PRO W 541 9.212 6.657 7.935 1.00 0.00 N ATOM 294 CA PRO W 541 9.774 7.843 8.586 1.00 0.00 C ATOM 295 C PRO W 541 10.020 8.964 7.587 1.00 0.00 C ATOM 296 O PRO W 541 10.029 10.142 7.943 1.00 0.00 O ATOM 297 CB PRO W 541 11.101 7.351 9.175 1.00 0.00 C ATOM 298 CG PRO W 541 10.983 5.867 9.224 1.00 0.00 C ATOM 299 CD PRO W 541 10.089 5.485 8.080 1.00 0.00 C ATOM 0 HA PRO W 541 9.100 8.255 9.337 1.00 0.00 H new ATOM 0 HB2 PRO W 541 11.944 7.658 8.556 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.268 7.765 10.169 1.00 0.00 H new ATOM 0 HG2 PRO W 541 11.961 5.395 9.130 1.00 0.00 H new ATOM 0 HG3 PRO W 541 10.561 5.540 10.175 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.658 5.293 7.171 1.00 0.00 H new ATOM 0 HD3 PRO W 541 9.521 4.581 8.297 1.00 0.00 H new ATOM 307 N ASN W 542 10.215 8.583 6.327 1.00 0.00 N ATOM 308 CA ASN W 542 10.456 9.545 5.257 1.00 0.00 C ATOM 309 C ASN W 542 9.448 10.687 5.323 1.00 0.00 C ATOM 310 O ASN W 542 9.768 11.833 5.006 1.00 0.00 O ATOM 311 CB ASN W 542 10.371 8.847 3.898 1.00 0.00 C ATOM 312 CG ASN W 542 10.971 9.675 2.779 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.784 10.569 3.017 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.569 9.379 1.549 1.00 0.00 N ATOM 0 H ASN W 542 10.211 7.610 6.022 1.00 0.00 H new ATOM 0 HA ASN W 542 11.456 9.961 5.383 1.00 0.00 H new ATOM 0 HB2 ASN W 542 10.887 7.889 3.953 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.327 8.634 3.668 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.936 9.901 0.753 1.00 0.00 H new ATOM 0 HD22 ASN W 542 9.893 8.630 1.400 1.00 0.00 H new ATOM 321 N GLY W 543 8.227 10.364 5.741 1.00 0.00 N ATOM 322 CA GLY W 543 7.190 11.371 5.846 1.00 0.00 C ATOM 323 C GLY W 543 5.929 10.995 5.092 1.00 0.00 C ATOM 324 O GLY W 543 4.897 11.650 5.239 1.00 0.00 O ATOM 0 H GLY W 543 7.939 9.423 6.008 1.00 0.00 H new ATOM 0 HA2 GLY W 543 6.947 11.528 6.897 1.00 0.00 H new ATOM 0 HA3 GLY W 543 7.569 12.318 5.462 1.00 0.00 H new ATOM 328 N ARG W 544 6.006 9.941 4.282 1.00 0.00 N ATOM 329 CA ARG W 544 4.856 9.493 3.509 1.00 0.00 C ATOM 330 C ARG W 544 4.646 7.994 3.656 1.00 0.00 C ATOM 331 O ARG W 544 5.584 7.248 3.938 1.00 0.00 O ATOM 332 CB ARG W 544 5.036 9.852 2.033 1.00 0.00 C ATOM 333 CG ARG W 544 6.072 8.995 1.324 1.00 0.00 C ATOM 334 CD ARG W 544 7.144 9.844 0.663 1.00 0.00 C ATOM 335 NE ARG W 544 6.585 11.034 0.026 1.00 0.00 N ATOM 336 CZ ARG W 544 7.298 12.118 -0.265 1.00 0.00 C ATOM 337 NH1 ARG W 544 8.593 12.158 0.018 1.00 0.00 N ATOM 338 NH2 ARG W 544 6.716 13.162 -0.839 1.00 0.00 N ATOM 0 H ARG W 544 6.850 9.385 4.146 1.00 0.00 H new ATOM 0 HA ARG W 544 3.973 10.002 3.896 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.079 9.748 1.522 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.327 10.900 1.955 1.00 0.00 H new ATOM 0 HG2 ARG W 544 6.535 8.316 2.040 1.00 0.00 H new ATOM 0 HG3 ARG W 544 5.581 8.378 0.572 1.00 0.00 H new ATOM 0 HD2 ARG W 544 7.880 10.144 1.409 1.00 0.00 H new ATOM 0 HD3 ARG W 544 7.670 9.248 -0.082 1.00 0.00 H new ATOM 0 HE ARG W 544 5.592 11.033 -0.209 1.00 0.00 H new ATOM 0 HH11 ARG W 544 9.044 11.356 0.460 1.00 0.00 H new ATOM 0 HH12 ARG W 544 9.138 12.990 -0.206 1.00 0.00 H new ATOM 0 HH21 ARG W 544 5.720 13.134 -1.058 1.00 0.00 H new ATOM 0 HH22 ARG W 544 7.264 13.993 -1.062 1.00 0.00 H new ATOM 352 N THR W 545 3.410 7.559 3.449 1.00 0.00 N ATOM 353 CA THR W 545 3.080 6.147 3.542 1.00 0.00 C ATOM 354 C THR W 545 3.472 5.433 2.262 1.00 0.00 C ATOM 355 O THR W 545 3.392 6.005 1.175 1.00 0.00 O ATOM 356 CB THR W 545 1.579 5.921 3.787 1.00 0.00 C ATOM 357 OG1 THR W 545 0.825 7.026 3.273 1.00 0.00 O ATOM 358 CG2 THR W 545 1.288 5.746 5.269 1.00 0.00 C ATOM 0 H THR W 545 2.622 8.164 3.216 1.00 0.00 H new ATOM 0 HA THR W 545 3.636 5.746 4.390 1.00 0.00 H new ATOM 0 HB THR W 545 1.285 5.009 3.268 1.00 0.00 H new ATOM 0 HG1 THR W 545 -0.130 6.873 3.432 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.219 5.588 5.414 1.00 0.00 H new ATOM 0 HG22 THR W 545 1.837 4.884 5.648 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.599 6.640 5.809 1.00 0.00 H new ATOM 366 N PHE W 546 3.891 4.186 2.385 1.00 0.00 N ATOM 367 CA PHE W 546 4.286 3.418 1.221 1.00 0.00 C ATOM 368 C PHE W 546 3.399 2.191 1.051 1.00 0.00 C ATOM 369 O PHE W 546 2.611 1.854 1.934 1.00 0.00 O ATOM 370 CB PHE W 546 5.753 3.007 1.321 1.00 0.00 C ATOM 371 CG PHE W 546 6.127 2.391 2.638 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.236 3.172 3.779 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.378 1.031 2.732 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.589 2.604 4.989 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.728 0.460 3.940 1.00 0.00 C ATOM 376 CZ PHE W 546 6.834 1.247 5.070 1.00 0.00 C ATOM 0 H PHE W 546 3.966 3.688 3.272 1.00 0.00 H new ATOM 0 HA PHE W 546 4.163 4.051 0.342 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.976 2.298 0.524 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.378 3.884 1.152 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.043 4.233 3.722 1.00 0.00 H new ATOM 0 HD2 PHE W 546 6.299 0.411 1.851 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.673 3.221 5.871 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.919 -0.601 4.001 1.00 0.00 H new ATOM 0 HZ PHE W 546 7.108 0.802 6.015 1.00 0.00 H new ATOM 386 N PHE W 547 3.528 1.535 -0.094 1.00 0.00 N ATOM 387 CA PHE W 547 2.735 0.352 -0.390 1.00 0.00 C ATOM 388 C PHE W 547 3.613 -0.871 -0.522 1.00 0.00 C ATOM 389 O PHE W 547 4.606 -0.874 -1.250 1.00 0.00 O ATOM 390 CB PHE W 547 1.915 0.557 -1.663 1.00 0.00 C ATOM 391 CG PHE W 547 0.444 0.717 -1.399 1.00 0.00 C ATOM 392 CD1 PHE W 547 -0.045 1.880 -0.827 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.448 -0.295 -1.718 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.396 2.032 -0.578 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.800 -0.148 -1.471 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.275 1.016 -0.901 1.00 0.00 C ATOM 0 H PHE W 547 4.176 1.804 -0.834 1.00 0.00 H new ATOM 0 HA PHE W 547 2.050 0.191 0.443 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.282 1.440 -2.186 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.068 -0.293 -2.327 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.638 2.677 -0.573 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.083 -1.208 -2.164 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.764 2.944 -0.131 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.485 -0.944 -1.724 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.331 1.132 -0.708 1.00 0.00 H new ATOM 406 N ILE W 548 3.231 -1.910 0.196 1.00 0.00 N ATOM 407 CA ILE W 548 3.963 -3.153 0.185 1.00 0.00 C ATOM 408 C ILE W 548 3.453 -4.067 -0.919 1.00 0.00 C ATOM 409 O ILE W 548 2.289 -4.006 -1.309 1.00 0.00 O ATOM 410 CB ILE W 548 3.858 -3.855 1.550 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.528 -2.996 2.623 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.486 -5.243 1.507 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.577 -2.519 3.698 1.00 0.00 C ATOM 0 H ILE W 548 2.408 -1.912 0.799 1.00 0.00 H new ATOM 0 HA ILE W 548 5.012 -2.928 -0.010 1.00 0.00 H new ATOM 0 HB ILE W 548 2.803 -3.978 1.795 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.330 -3.570 3.088 1.00 0.00 H new ATOM 0 HG13 ILE W 548 4.990 -2.130 2.148 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.396 -5.714 2.486 1.00 0.00 H new ATOM 0 HG22 ILE W 548 3.972 -5.852 0.763 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.540 -5.158 1.241 1.00 0.00 H new ATOM 0 HD11 ILE W 548 4.122 -1.916 4.424 1.00 0.00 H new ATOM 0 HD12 ILE W 548 2.789 -1.918 3.246 1.00 0.00 H new ATOM 0 HD13 ILE W 548 3.134 -3.379 4.200 1.00 0.00 H new ATOM 425 N ASP W 549 4.344 -4.904 -1.414 1.00 0.00 N ATOM 426 CA ASP W 549 4.017 -5.843 -2.481 1.00 0.00 C ATOM 427 C ASP W 549 4.438 -7.261 -2.107 1.00 0.00 C ATOM 428 O ASP W 549 5.625 -7.546 -1.951 1.00 0.00 O ATOM 429 CB ASP W 549 4.703 -5.423 -3.781 1.00 0.00 C ATOM 430 CG ASP W 549 4.437 -6.390 -4.917 1.00 0.00 C ATOM 431 OD1 ASP W 549 5.000 -7.505 -4.893 1.00 0.00 O ATOM 432 OD2 ASP W 549 3.665 -6.033 -5.833 1.00 0.00 O ATOM 0 H ASP W 549 5.311 -4.956 -1.093 1.00 0.00 H new ATOM 0 HA ASP W 549 2.937 -5.831 -2.625 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.357 -4.429 -4.066 1.00 0.00 H new ATOM 0 HB3 ASP W 549 5.778 -5.351 -3.614 1.00 0.00 H new ATOM 437 N HIS W 550 3.457 -8.146 -1.965 1.00 0.00 N ATOM 438 CA HIS W 550 3.724 -9.534 -1.611 1.00 0.00 C ATOM 439 C HIS W 550 4.110 -10.345 -2.843 1.00 0.00 C ATOM 440 O HIS W 550 4.791 -11.365 -2.738 1.00 0.00 O ATOM 441 CB HIS W 550 2.501 -10.152 -0.934 1.00 0.00 C ATOM 442 CG HIS W 550 2.055 -9.408 0.286 1.00 0.00 C ATOM 443 ND1 HIS W 550 1.680 -10.067 1.431 1.00 0.00 N ATOM 444 CD2 HIS W 550 1.944 -8.072 0.487 1.00 0.00 C ATOM 445 CE1 HIS W 550 1.351 -9.127 2.299 1.00 0.00 C ATOM 446 NE2 HIS W 550 1.495 -7.901 1.772 1.00 0.00 N ATOM 0 H HIS W 550 2.469 -7.926 -2.090 1.00 0.00 H new ATOM 0 HA HIS W 550 4.562 -9.553 -0.914 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.679 -10.188 -1.649 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.729 -11.182 -0.659 1.00 0.00 H new ATOM 0 HD1 HIS W 550 1.660 -11.076 1.581 1.00 0.00 H new ATOM 0 HD2 HIS W 550 2.166 -7.293 -0.227 1.00 0.00 H new ATOM 0 HE1 HIS W 550 1.009 -9.321 3.305 1.00 0.00 H new ATOM 454 N ALA W 551 3.674 -9.884 -4.011 1.00 0.00 N ATOM 455 CA ALA W 551 3.982 -10.567 -5.262 1.00 0.00 C ATOM 456 C ALA W 551 5.488 -10.749 -5.422 1.00 0.00 C ATOM 457 O ALA W 551 5.954 -11.793 -5.878 1.00 0.00 O ATOM 458 CB ALA W 551 3.414 -9.791 -6.441 1.00 0.00 C ATOM 0 H ALA W 551 3.108 -9.042 -4.117 1.00 0.00 H new ATOM 0 HA ALA W 551 3.519 -11.554 -5.237 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.652 -10.312 -7.368 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.332 -9.711 -6.337 1.00 0.00 H new ATOM 0 HB3 ALA W 551 3.851 -8.793 -6.464 1.00 0.00 H new ATOM 464 N SER W 552 6.243 -9.725 -5.037 1.00 0.00 N ATOM 465 CA SER W 552 7.698 -9.763 -5.132 1.00 0.00 C ATOM 466 C SER W 552 8.357 -9.499 -3.776 1.00 0.00 C ATOM 467 O SER W 552 9.580 -9.563 -3.657 1.00 0.00 O ATOM 468 CB SER W 552 8.191 -8.733 -6.147 1.00 0.00 C ATOM 469 OG SER W 552 9.123 -9.309 -7.047 1.00 0.00 O ATOM 0 H SER W 552 5.870 -8.856 -4.655 1.00 0.00 H new ATOM 0 HA SER W 552 7.978 -10.764 -5.461 1.00 0.00 H new ATOM 0 HB2 SER W 552 7.344 -8.332 -6.703 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.655 -7.896 -5.625 1.00 0.00 H new ATOM 0 HG SER W 552 9.422 -8.630 -7.687 1.00 0.00 H new ATOM 475 N ARG W 553 7.550 -9.193 -2.761 1.00 0.00 N ATOM 476 CA ARG W 553 8.075 -8.916 -1.429 1.00 0.00 C ATOM 477 C ARG W 553 8.896 -7.632 -1.426 1.00 0.00 C ATOM 478 O ARG W 553 10.103 -7.655 -1.182 1.00 0.00 O ATOM 479 CB ARG W 553 8.931 -10.083 -0.938 1.00 0.00 C ATOM 480 CG ARG W 553 8.197 -11.414 -0.923 1.00 0.00 C ATOM 481 CD ARG W 553 6.974 -11.366 -0.023 1.00 0.00 C ATOM 482 NE ARG W 553 6.760 -12.627 0.680 1.00 0.00 N ATOM 483 CZ ARG W 553 5.703 -12.873 1.446 1.00 0.00 C ATOM 484 NH1 ARG W 553 4.769 -11.945 1.607 1.00 0.00 N ATOM 485 NH2 ARG W 553 5.579 -14.046 2.053 1.00 0.00 N ATOM 0 H ARG W 553 6.535 -9.131 -2.837 1.00 0.00 H new ATOM 0 HA ARG W 553 7.229 -8.789 -0.753 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.811 -10.170 -1.575 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.287 -9.863 0.068 1.00 0.00 H new ATOM 0 HG2 ARG W 553 7.894 -11.675 -1.937 1.00 0.00 H new ATOM 0 HG3 ARG W 553 8.871 -12.199 -0.580 1.00 0.00 H new ATOM 0 HD2 ARG W 553 7.090 -10.562 0.703 1.00 0.00 H new ATOM 0 HD3 ARG W 553 6.093 -11.131 -0.621 1.00 0.00 H new ATOM 0 HE ARG W 553 7.461 -13.360 0.577 1.00 0.00 H new ATOM 0 HH11 ARG W 553 4.862 -11.042 1.142 1.00 0.00 H new ATOM 0 HH12 ARG W 553 3.958 -12.135 2.195 1.00 0.00 H new ATOM 0 HH21 ARG W 553 6.296 -14.761 1.932 1.00 0.00 H new ATOM 0 HH22 ARG W 553 4.767 -14.233 2.641 1.00 0.00 H new ATOM 499 N ARG W 554 8.236 -6.512 -1.703 1.00 0.00 N ATOM 500 CA ARG W 554 8.908 -5.218 -1.736 1.00 0.00 C ATOM 501 C ARG W 554 7.936 -4.091 -1.405 1.00 0.00 C ATOM 502 O ARG W 554 6.779 -4.335 -1.067 1.00 0.00 O ATOM 503 CB ARG W 554 9.525 -4.983 -3.113 1.00 0.00 C ATOM 504 CG ARG W 554 10.697 -5.901 -3.423 1.00 0.00 C ATOM 505 CD ARG W 554 11.142 -5.760 -4.869 1.00 0.00 C ATOM 506 NE ARG W 554 11.581 -4.400 -5.175 1.00 0.00 N ATOM 507 CZ ARG W 554 11.604 -3.888 -6.402 1.00 0.00 C ATOM 508 NH1 ARG W 554 11.211 -4.617 -7.438 1.00 0.00 N ATOM 509 NH2 ARG W 554 12.021 -2.643 -6.595 1.00 0.00 N ATOM 0 H ARG W 554 7.237 -6.474 -1.908 1.00 0.00 H new ATOM 0 HA ARG W 554 9.697 -5.225 -0.984 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.757 -5.120 -3.874 1.00 0.00 H new ATOM 0 HB3 ARG W 554 9.859 -3.947 -3.180 1.00 0.00 H new ATOM 0 HG2 ARG W 554 11.530 -5.667 -2.760 1.00 0.00 H new ATOM 0 HG3 ARG W 554 10.413 -6.935 -3.227 1.00 0.00 H new ATOM 0 HD2 ARG W 554 11.956 -6.457 -5.068 1.00 0.00 H new ATOM 0 HD3 ARG W 554 10.320 -6.033 -5.530 1.00 0.00 H new ATOM 0 HE ARG W 554 11.888 -3.809 -4.402 1.00 0.00 H new ATOM 0 HH11 ARG W 554 10.889 -5.574 -7.295 1.00 0.00 H new ATOM 0 HH12 ARG W 554 11.230 -4.220 -8.377 1.00 0.00 H new ATOM 0 HH21 ARG W 554 12.324 -2.078 -5.802 1.00 0.00 H new ATOM 0 HH22 ARG W 554 12.038 -2.251 -7.537 1.00 0.00 H new ATOM 523 N THR W 555 8.413 -2.854 -1.506 1.00 0.00 N ATOM 524 CA THR W 555 7.586 -1.689 -1.222 1.00 0.00 C ATOM 525 C THR W 555 7.819 -0.591 -2.254 1.00 0.00 C ATOM 526 O THR W 555 8.729 -0.684 -3.077 1.00 0.00 O ATOM 527 CB THR W 555 7.868 -1.125 0.183 1.00 0.00 C ATOM 528 OG1 THR W 555 9.268 -0.858 0.333 1.00 0.00 O ATOM 529 CG2 THR W 555 7.416 -2.099 1.260 1.00 0.00 C ATOM 0 H THR W 555 9.370 -2.634 -1.783 1.00 0.00 H new ATOM 0 HA THR W 555 6.548 -2.018 -1.269 1.00 0.00 H new ATOM 0 HB THR W 555 7.307 -0.198 0.295 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.466 -0.669 1.274 1.00 0.00 H new ATOM 0 HG21 THR W 555 7.626 -1.678 2.243 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.345 -2.277 1.163 1.00 0.00 H new ATOM 0 HG23 THR W 555 7.952 -3.041 1.147 1.00 0.00 H new ATOM 537 N THR W 556 6.992 0.448 -2.206 1.00 0.00 N ATOM 538 CA THR W 556 7.114 1.560 -3.140 1.00 0.00 C ATOM 539 C THR W 556 6.328 2.775 -2.663 1.00 0.00 C ATOM 540 O THR W 556 5.547 2.694 -1.716 1.00 0.00 O ATOM 541 CB THR W 556 6.620 1.171 -4.544 1.00 0.00 C ATOM 542 OG1 THR W 556 6.521 2.337 -5.370 1.00 0.00 O ATOM 543 CG2 THR W 556 5.265 0.480 -4.469 1.00 0.00 C ATOM 0 H THR W 556 6.232 0.543 -1.532 1.00 0.00 H new ATOM 0 HA THR W 556 8.174 1.811 -3.188 1.00 0.00 H new ATOM 0 HB THR W 556 7.340 0.478 -4.979 1.00 0.00 H new ATOM 0 HG1 THR W 556 6.208 2.080 -6.262 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.936 0.214 -5.474 1.00 0.00 H new ATOM 0 HG22 THR W 556 5.350 -0.423 -3.864 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.538 1.153 -4.015 1.00 0.00 H new ATOM 551 N TRP W 557 6.541 3.902 -3.334 1.00 0.00 N ATOM 552 CA TRP W 557 5.854 5.141 -2.990 1.00 0.00 C ATOM 553 C TRP W 557 4.587 5.315 -3.818 1.00 0.00 C ATOM 554 O TRP W 557 4.081 6.427 -3.959 1.00 0.00 O ATOM 555 CB TRP W 557 6.773 6.336 -3.229 1.00 0.00 C ATOM 556 CG TRP W 557 7.962 6.367 -2.324 1.00 0.00 C ATOM 557 CD1 TRP W 557 9.271 6.473 -2.690 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.946 6.291 -0.900 1.00 0.00 C ATOM 559 NE1 TRP W 557 10.073 6.469 -1.574 1.00 0.00 N ATOM 560 CE2 TRP W 557 9.281 6.358 -0.462 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.929 6.174 0.046 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.624 6.312 0.887 1.00 0.00 C ATOM 563 CZ3 TRP W 557 7.270 6.128 1.385 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.606 6.198 1.795 1.00 0.00 C ATOM 0 H TRP W 557 7.185 3.983 -4.121 1.00 0.00 H new ATOM 0 HA TRP W 557 5.582 5.088 -1.936 1.00 0.00 H new ATOM 0 HB2 TRP W 557 7.115 6.319 -4.264 1.00 0.00 H new ATOM 0 HB3 TRP W 557 6.202 7.255 -3.097 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.626 6.549 -3.707 1.00 0.00 H new ATOM 0 HE1 TRP W 557 11.091 6.537 -1.574 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.895 6.120 -0.261 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.655 6.364 1.205 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.491 6.036 2.128 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.839 6.161 2.849 1.00 0.00 H new ATOM 575 N ILE W 558 4.083 4.223 -4.377 1.00 0.00 N ATOM 576 CA ILE W 558 2.886 4.283 -5.203 1.00 0.00 C ATOM 577 C ILE W 558 1.894 3.188 -4.832 1.00 0.00 C ATOM 578 O ILE W 558 2.275 2.039 -4.607 1.00 0.00 O ATOM 579 CB ILE W 558 3.246 4.161 -6.694 1.00 0.00 C ATOM 580 CG1 ILE W 558 4.420 5.093 -7.027 1.00 0.00 C ATOM 581 CG2 ILE W 558 2.033 4.461 -7.565 1.00 0.00 C ATOM 582 CD1 ILE W 558 4.020 6.539 -7.242 1.00 0.00 C ATOM 0 H ILE W 558 4.482 3.290 -4.274 1.00 0.00 H new ATOM 0 HA ILE W 558 2.419 5.251 -5.021 1.00 0.00 H new ATOM 0 HB ILE W 558 3.554 3.137 -6.903 1.00 0.00 H new ATOM 0 HG12 ILE W 558 5.149 5.045 -6.218 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.917 4.727 -7.926 1.00 0.00 H new ATOM 0 HG21 ILE W 558 2.308 4.369 -8.616 1.00 0.00 H new ATOM 0 HG22 ILE W 558 1.236 3.753 -7.335 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.685 5.475 -7.368 1.00 0.00 H new ATOM 0 HD11 ILE W 558 4.906 7.131 -7.473 1.00 0.00 H new ATOM 0 HD12 ILE W 558 3.315 6.602 -8.071 1.00 0.00 H new ATOM 0 HD13 ILE W 558 3.551 6.925 -6.337 1.00 0.00 H new ATOM 594 N ASP W 559 0.617 3.553 -4.771 1.00 0.00 N ATOM 595 CA ASP W 559 -0.436 2.605 -4.428 1.00 0.00 C ATOM 596 C ASP W 559 -1.115 2.071 -5.691 1.00 0.00 C ATOM 597 O ASP W 559 -1.765 2.827 -6.415 1.00 0.00 O ATOM 598 CB ASP W 559 -1.471 3.277 -3.522 1.00 0.00 C ATOM 599 CG ASP W 559 -1.934 4.614 -4.066 1.00 0.00 C ATOM 600 OD1 ASP W 559 -1.492 4.990 -5.172 1.00 0.00 O ATOM 601 OD2 ASP W 559 -2.737 5.285 -3.385 1.00 0.00 O ATOM 0 H ASP W 559 0.287 4.500 -4.955 1.00 0.00 H new ATOM 0 HA ASP W 559 0.014 1.766 -3.897 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.331 2.618 -3.406 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -1.043 3.420 -2.530 1.00 0.00 H new ATOM 606 N PRO W 560 -0.978 0.762 -5.982 1.00 0.00 N ATOM 607 CA PRO W 560 -1.584 0.155 -7.169 1.00 0.00 C ATOM 608 C PRO W 560 -3.065 0.490 -7.295 1.00 0.00 C ATOM 609 O PRO W 560 -3.579 0.675 -8.397 1.00 0.00 O ATOM 610 CB PRO W 560 -1.391 -1.356 -6.967 1.00 0.00 C ATOM 611 CG PRO W 560 -0.853 -1.528 -5.583 1.00 0.00 C ATOM 612 CD PRO W 560 -0.225 -0.222 -5.192 1.00 0.00 C ATOM 0 HA PRO W 560 -1.123 0.527 -8.084 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -2.335 -1.888 -7.086 1.00 0.00 H new ATOM 0 HB3 PRO W 560 -0.700 -1.762 -7.706 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.650 -1.796 -4.890 1.00 0.00 H new ATOM 0 HG3 PRO W 560 -0.119 -2.334 -5.552 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -0.317 -0.035 -4.122 1.00 0.00 H new ATOM 0 HD3 PRO W 560 0.839 -0.200 -5.429 1.00 0.00 H new ATOM 620 N ARG W 561 -3.745 0.567 -6.157 1.00 0.00 N ATOM 621 CA ARG W 561 -5.170 0.884 -6.134 1.00 0.00 C ATOM 622 C ARG W 561 -5.469 2.112 -6.989 1.00 0.00 C ATOM 623 O ARG W 561 -6.540 2.221 -7.586 1.00 0.00 O ATOM 624 CB ARG W 561 -5.628 1.128 -4.698 1.00 0.00 C ATOM 625 CG ARG W 561 -4.599 1.862 -3.855 1.00 0.00 C ATOM 626 CD ARG W 561 -5.255 2.856 -2.913 1.00 0.00 C ATOM 627 NE ARG W 561 -5.523 2.268 -1.606 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.770 2.981 -0.513 1.00 0.00 C ATOM 629 NH1 ARG W 561 -5.768 4.306 -0.568 1.00 0.00 N ATOM 630 NH2 ARG W 561 -6.016 2.370 0.637 1.00 0.00 N ATOM 0 H ARG W 561 -3.333 0.414 -5.237 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.715 0.036 -6.548 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.553 1.704 -4.712 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.855 0.171 -4.229 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -4.019 1.141 -3.278 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -3.900 2.385 -4.507 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -4.609 3.726 -2.795 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -6.188 3.210 -3.351 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.521 1.251 -1.527 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -5.577 4.779 -1.451 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -5.958 4.852 0.273 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -6.016 1.351 0.683 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -6.206 2.919 1.476 1.00 0.00 H new ATOM 644 N ASN W 562 -4.512 3.034 -7.041 1.00 0.00 N ATOM 645 CA ASN W 562 -4.669 4.257 -7.820 1.00 0.00 C ATOM 646 C ASN W 562 -3.466 4.475 -8.730 1.00 0.00 C ATOM 647 O ASN W 562 -3.591 4.463 -9.955 1.00 0.00 O ATOM 648 CB ASN W 562 -4.844 5.466 -6.895 1.00 0.00 C ATOM 649 CG ASN W 562 -5.615 5.130 -5.631 1.00 0.00 C ATOM 650 OD1 ASN W 562 -6.732 4.616 -5.689 1.00 0.00 O ATOM 651 ND2 ASN W 562 -5.018 5.416 -4.480 1.00 0.00 N ATOM 0 H ASN W 562 -3.620 2.957 -6.553 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.562 4.150 -8.437 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -3.863 5.856 -6.624 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -5.365 6.258 -7.433 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -5.486 5.210 -3.598 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -4.091 5.842 -4.478 1.00 0.00 H new ATOM 658 N GLY W 563 -2.301 4.669 -8.123 1.00 0.00 N ATOM 659 CA GLY W 563 -1.090 4.885 -8.893 1.00 0.00 C ATOM 660 C GLY W 563 -0.430 6.214 -8.581 1.00 0.00 C ATOM 661 O GLY W 563 0.161 6.843 -9.459 1.00 0.00 O ATOM 0 H GLY W 563 -2.173 4.681 -7.111 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.386 4.078 -8.691 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.327 4.842 -9.956 1.00 0.00 H new ATOM 727 N GLY P 228 14.342 6.581 1.275 1.00 0.00 N ATOM 728 CA GLY P 228 13.793 6.383 2.604 1.00 0.00 C ATOM 729 C GLY P 228 12.554 5.511 2.594 1.00 0.00 C ATOM 730 O GLY P 228 11.622 5.736 3.364 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.550 5.927 3.242 1.00 0.00 H new ATOM 0 HA3 GLY P 228 13.549 7.351 3.041 1.00 0.00 H new ATOM 734 N LEU P 229 12.543 4.514 1.715 1.00 0.00 N ATOM 735 CA LEU P 229 11.409 3.604 1.603 1.00 0.00 C ATOM 736 C LEU P 229 11.739 2.241 2.207 1.00 0.00 C ATOM 737 O LEU P 229 12.409 1.422 1.578 1.00 0.00 O ATOM 738 CB LEU P 229 11.013 3.433 0.135 1.00 0.00 C ATOM 739 CG LEU P 229 9.941 2.373 -0.127 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.688 3.014 -0.704 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.474 1.301 -1.066 1.00 0.00 C ATOM 0 H LEU P 229 13.307 4.316 1.069 1.00 0.00 H new ATOM 0 HA LEU P 229 10.575 4.036 2.156 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.655 4.391 -0.243 1.00 0.00 H new ATOM 0 HB3 LEU P 229 11.904 3.177 -0.438 1.00 0.00 H new ATOM 0 HG LEU P 229 9.680 1.903 0.821 1.00 0.00 H new ATOM 0 HD11 LEU P 229 7.936 2.246 -0.884 1.00 0.00 H new ATOM 0 HD12 LEU P 229 8.296 3.747 0.002 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.933 3.510 -1.643 1.00 0.00 H new ATOM 0 HD21 LEU P 229 9.700 0.554 -1.243 1.00 0.00 H new ATOM 0 HD22 LEU P 229 10.761 1.757 -2.013 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.344 0.822 -0.616 1.00 0.00 H new ATOM 753 N PRO P 230 11.270 1.975 3.439 1.00 0.00 N ATOM 754 CA PRO P 230 11.521 0.698 4.116 1.00 0.00 C ATOM 755 C PRO P 230 11.017 -0.489 3.304 1.00 0.00 C ATOM 756 O PRO P 230 9.814 -0.745 3.239 1.00 0.00 O ATOM 757 CB PRO P 230 10.737 0.820 5.427 1.00 0.00 C ATOM 758 CG PRO P 230 10.562 2.284 5.636 1.00 0.00 C ATOM 759 CD PRO P 230 10.461 2.888 4.264 1.00 0.00 C ATOM 0 HA PRO P 230 12.586 0.518 4.262 1.00 0.00 H new ATOM 0 HB2 PRO P 230 9.774 0.313 5.360 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.280 0.365 6.255 1.00 0.00 H new ATOM 0 HG2 PRO P 230 9.665 2.490 6.220 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.404 2.703 6.186 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.428 2.935 3.919 1.00 0.00 H new ATOM 0 HD3 PRO P 230 10.852 3.905 4.241 1.00 0.00 H new ATOM 767 N SER P 231 11.943 -1.208 2.681 1.00 0.00 N ATOM 768 CA SER P 231 11.593 -2.366 1.868 1.00 0.00 C ATOM 769 C SER P 231 10.732 -3.350 2.650 1.00 0.00 C ATOM 770 O SER P 231 10.784 -3.399 3.879 1.00 0.00 O ATOM 771 CB SER P 231 12.858 -3.063 1.364 1.00 0.00 C ATOM 772 OG SER P 231 12.546 -4.054 0.401 1.00 0.00 O ATOM 0 H SER P 231 12.943 -1.009 2.723 1.00 0.00 H new ATOM 0 HA SER P 231 11.015 -2.012 1.014 1.00 0.00 H new ATOM 0 HB2 SER P 231 13.533 -2.327 0.927 1.00 0.00 H new ATOM 0 HB3 SER P 231 13.384 -3.519 2.203 1.00 0.00 H new ATOM 0 HG SER P 231 13.372 -4.483 0.094 1.00 0.00 H new