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 Set 1.1: W 536 SER OG : rot 110:sc= 0.829 USER MOD Set 1.2: W 550 HIS : no HE2:sc= 0.661 K(o=1.5,f=-1.8) USER MOD Single : P 231 SER OG : rot 180:sc= 0 USER MOD Single : W 537 MET CE :methyl -127:sc= -3.56 (180deg=-7.88!) USER MOD Single : W 538 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : W 542 ASN : amide:sc= -2.68! C(o=-2.7!,f=-2.8!) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0242 USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot -171:sc= -0.819 USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.088 USER MOD Single : W 562 ASN : amide:sc= -2.61 K(o=-2.6,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.265 -2.778 -0.362 1.00 0.00 N ATOM 128 CA LEU W 531 -5.027 -3.063 -1.083 1.00 0.00 C ATOM 129 C LEU W 531 -5.231 -4.250 -2.017 1.00 0.00 C ATOM 130 O LEU W 531 -5.910 -5.214 -1.666 1.00 0.00 O ATOM 131 CB LEU W 531 -3.893 -3.356 -0.097 1.00 0.00 C ATOM 132 CG LEU W 531 -3.888 -2.482 1.160 1.00 0.00 C ATOM 133 CD1 LEU W 531 -3.829 -3.346 2.410 1.00 0.00 C ATOM 134 CD2 LEU W 531 -2.722 -1.508 1.125 1.00 0.00 C ATOM 0 HA LEU W 531 -4.756 -2.189 -1.675 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -3.956 -4.401 0.206 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -2.941 -3.230 -0.613 1.00 0.00 H new ATOM 0 HG LEU W 531 -4.814 -1.907 1.185 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -3.826 -2.708 3.294 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -4.698 -4.003 2.440 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -2.920 -3.947 2.394 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -2.733 -0.894 2.026 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -1.785 -2.063 1.076 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -2.810 -0.867 0.248 1.00 0.00 H new ATOM 146 N PRO W 532 -4.656 -4.195 -3.228 1.00 0.00 N ATOM 147 CA PRO W 532 -4.797 -5.272 -4.208 1.00 0.00 C ATOM 148 C PRO W 532 -4.508 -6.651 -3.614 1.00 0.00 C ATOM 149 O PRO W 532 -4.206 -6.777 -2.427 1.00 0.00 O ATOM 150 CB PRO W 532 -3.779 -4.902 -5.284 1.00 0.00 C ATOM 151 CG PRO W 532 -3.688 -3.420 -5.203 1.00 0.00 C ATOM 152 CD PRO W 532 -3.835 -3.083 -3.744 1.00 0.00 C ATOM 0 HA PRO W 532 -5.816 -5.354 -4.586 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.813 -5.371 -5.097 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -4.106 -5.228 -6.271 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.734 -3.064 -5.593 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.471 -2.947 -5.795 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -2.869 -3.028 -3.243 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.324 -2.119 -3.599 1.00 0.00 H new ATOM 160 N PRO W 533 -4.629 -7.706 -4.435 1.00 0.00 N ATOM 161 CA PRO W 533 -4.417 -9.093 -4.003 1.00 0.00 C ATOM 162 C PRO W 533 -3.182 -9.327 -3.157 1.00 0.00 C ATOM 163 O PRO W 533 -3.206 -10.117 -2.214 1.00 0.00 O ATOM 164 CB PRO W 533 -4.277 -9.840 -5.319 1.00 0.00 C ATOM 165 CG PRO W 533 -5.128 -9.080 -6.272 1.00 0.00 C ATOM 166 CD PRO W 533 -5.020 -7.636 -5.860 1.00 0.00 C ATOM 0 HA PRO W 533 -5.235 -9.413 -3.358 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.239 -9.869 -5.650 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -4.611 -10.873 -5.226 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -4.787 -9.220 -7.298 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.162 -9.422 -6.230 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -4.276 -7.105 -6.454 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.966 -7.111 -5.990 1.00 0.00 H new ATOM 174 N ARG W 534 -2.102 -8.675 -3.513 1.00 0.00 N ATOM 175 CA ARG W 534 -0.850 -8.858 -2.795 1.00 0.00 C ATOM 176 C ARG W 534 -0.206 -7.531 -2.443 1.00 0.00 C ATOM 177 O ARG W 534 0.887 -7.217 -2.913 1.00 0.00 O ATOM 178 CB ARG W 534 0.113 -9.703 -3.630 1.00 0.00 C ATOM 179 CG ARG W 534 -0.258 -11.176 -3.670 1.00 0.00 C ATOM 180 CD ARG W 534 0.125 -11.882 -2.380 1.00 0.00 C ATOM 181 NE ARG W 534 1.451 -12.488 -2.457 1.00 0.00 N ATOM 182 CZ ARG W 534 2.055 -13.069 -1.426 1.00 0.00 C ATOM 183 NH1 ARG W 534 1.455 -13.113 -0.243 1.00 0.00 N ATOM 184 NH2 ARG W 534 3.259 -13.604 -1.574 1.00 0.00 N ATOM 0 H ARG W 534 -2.057 -8.015 -4.290 1.00 0.00 H new ATOM 0 HA ARG W 534 -1.074 -9.376 -1.862 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.137 -9.314 -4.648 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.120 -9.600 -3.225 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.330 -11.278 -3.837 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.243 -11.656 -4.511 1.00 0.00 H new ATOM 0 HD2 ARG W 534 0.100 -11.169 -1.556 1.00 0.00 H new ATOM 0 HD3 ARG W 534 -0.613 -12.653 -2.157 1.00 0.00 H new ATOM 0 HE ARG W 534 1.941 -12.464 -3.351 1.00 0.00 H new ATOM 0 HH11 ARG W 534 0.530 -12.701 -0.125 1.00 0.00 H new ATOM 0 HH12 ARG W 534 1.919 -13.559 0.548 1.00 0.00 H new ATOM 0 HH21 ARG W 534 3.724 -13.570 -2.481 1.00 0.00 H new ATOM 0 HH22 ARG W 534 3.720 -14.049 -0.781 1.00 0.00 H new ATOM 198 N TRP W 535 -0.884 -6.754 -1.613 1.00 0.00 N ATOM 199 CA TRP W 535 -0.350 -5.461 -1.210 1.00 0.00 C ATOM 200 C TRP W 535 -0.802 -5.049 0.186 1.00 0.00 C ATOM 201 O TRP W 535 -1.774 -5.576 0.726 1.00 0.00 O ATOM 202 CB TRP W 535 -0.743 -4.392 -2.221 1.00 0.00 C ATOM 203 CG TRP W 535 -0.040 -4.546 -3.529 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.355 -5.419 -4.528 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.106 -3.817 -3.976 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.514 -5.268 -5.579 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.422 -4.290 -5.264 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.893 -2.804 -3.417 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.489 -3.785 -5.999 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.953 -2.305 -4.150 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.243 -2.796 -5.429 1.00 0.00 C ATOM 0 H TRP W 535 -1.791 -6.990 -1.210 1.00 0.00 H new ATOM 0 HA TRP W 535 0.735 -5.560 -1.181 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.820 -4.432 -2.386 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.520 -3.408 -1.808 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.170 -6.127 -4.497 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.489 -5.796 -6.451 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.676 -2.419 -2.431 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.715 -4.161 -6.986 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.568 -1.523 -3.729 1.00 0.00 H new ATOM 0 HH2 TRP W 535 4.079 -2.386 -5.976 1.00 0.00 H new ATOM 222 N SER W 536 -0.077 -4.089 0.752 1.00 0.00 N ATOM 223 CA SER W 536 -0.369 -3.567 2.081 1.00 0.00 C ATOM 224 C SER W 536 -0.046 -2.077 2.139 1.00 0.00 C ATOM 225 O SER W 536 0.249 -1.461 1.115 1.00 0.00 O ATOM 226 CB SER W 536 0.442 -4.323 3.136 1.00 0.00 C ATOM 227 OG SER W 536 -0.273 -5.447 3.622 1.00 0.00 O ATOM 0 H SER W 536 0.728 -3.652 0.303 1.00 0.00 H new ATOM 0 HA SER W 536 -1.430 -3.707 2.289 1.00 0.00 H new ATOM 0 HB2 SER W 536 1.389 -4.649 2.706 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.681 -3.655 3.963 1.00 0.00 H new ATOM 0 HG SER W 536 0.151 -6.269 3.298 1.00 0.00 H new ATOM 233 N MET W 537 -0.102 -1.498 3.332 1.00 0.00 N ATOM 234 CA MET W 537 0.188 -0.078 3.496 1.00 0.00 C ATOM 235 C MET W 537 0.743 0.218 4.884 1.00 0.00 C ATOM 236 O MET W 537 0.113 -0.088 5.897 1.00 0.00 O ATOM 237 CB MET W 537 -1.070 0.756 3.247 1.00 0.00 C ATOM 238 CG MET W 537 -1.173 1.292 1.828 1.00 0.00 C ATOM 239 SD MET W 537 -1.135 3.094 1.761 1.00 0.00 S ATOM 240 CE MET W 537 -2.764 3.446 1.103 1.00 0.00 C ATOM 0 H MET W 537 -0.344 -1.985 4.195 1.00 0.00 H new ATOM 0 HA MET W 537 0.947 0.192 2.762 1.00 0.00 H new ATOM 0 HB2 MET W 537 -1.948 0.147 3.461 1.00 0.00 H new ATOM 0 HB3 MET W 537 -1.085 1.593 3.945 1.00 0.00 H new ATOM 0 HG2 MET W 537 -0.352 0.893 1.233 1.00 0.00 H new ATOM 0 HG3 MET W 537 -2.098 0.935 1.375 1.00 0.00 H new ATOM 0 HE1 MET W 537 -2.672 4.088 0.227 1.00 0.00 H new ATOM 0 HE2 MET W 537 -3.251 2.513 0.819 1.00 0.00 H new ATOM 0 HE3 MET W 537 -3.362 3.951 1.862 1.00 0.00 H new ATOM 250 N GLN W 538 1.926 0.822 4.920 1.00 0.00 N ATOM 251 CA GLN W 538 2.573 1.171 6.179 1.00 0.00 C ATOM 252 C GLN W 538 3.330 2.487 6.047 1.00 0.00 C ATOM 253 O GLN W 538 3.956 2.753 5.022 1.00 0.00 O ATOM 254 CB GLN W 538 3.532 0.061 6.612 1.00 0.00 C ATOM 255 CG GLN W 538 2.944 -0.880 7.650 1.00 0.00 C ATOM 256 CD GLN W 538 3.907 -1.175 8.785 1.00 0.00 C ATOM 257 OE1 GLN W 538 3.649 -0.830 9.938 1.00 0.00 O ATOM 258 NE2 GLN W 538 5.024 -1.817 8.462 1.00 0.00 N ATOM 0 H GLN W 538 2.457 1.081 4.089 1.00 0.00 H new ATOM 0 HA GLN W 538 1.799 1.287 6.938 1.00 0.00 H new ATOM 0 HB2 GLN W 538 3.826 -0.516 5.735 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.439 0.512 7.015 1.00 0.00 H new ATOM 0 HG2 GLN W 538 2.033 -0.442 8.057 1.00 0.00 H new ATOM 0 HG3 GLN W 538 2.660 -1.815 7.167 1.00 0.00 H new ATOM 0 HE21 GLN W 538 5.197 -2.084 7.493 1.00 0.00 H new ATOM 0 HE22 GLN W 538 5.709 -2.043 9.183 1.00 0.00 H new ATOM 267 N VAL W 539 3.267 3.307 7.089 1.00 0.00 N ATOM 268 CA VAL W 539 3.948 4.594 7.086 1.00 0.00 C ATOM 269 C VAL W 539 5.436 4.429 7.377 1.00 0.00 C ATOM 270 O VAL W 539 5.823 3.676 8.271 1.00 0.00 O ATOM 271 CB VAL W 539 3.337 5.556 8.122 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.398 4.948 9.515 1.00 0.00 C ATOM 273 CG2 VAL W 539 4.047 6.901 8.087 1.00 0.00 C ATOM 0 H VAL W 539 2.752 3.103 7.945 1.00 0.00 H new ATOM 0 HA VAL W 539 3.820 5.017 6.090 1.00 0.00 H new ATOM 0 HB VAL W 539 2.290 5.718 7.867 1.00 0.00 H new ATOM 0 HG11 VAL W 539 2.962 5.641 10.234 1.00 0.00 H new ATOM 0 HG12 VAL W 539 2.839 4.012 9.528 1.00 0.00 H new ATOM 0 HG13 VAL W 539 4.437 4.754 9.782 1.00 0.00 H new ATOM 0 HG21 VAL W 539 3.601 7.567 8.826 1.00 0.00 H new ATOM 0 HG22 VAL W 539 5.104 6.761 8.315 1.00 0.00 H new ATOM 0 HG23 VAL W 539 3.946 7.340 7.095 1.00 0.00 H new ATOM 283 N ALA W 540 6.264 5.136 6.617 1.00 0.00 N ATOM 284 CA ALA W 540 7.710 5.068 6.794 1.00 0.00 C ATOM 285 C ALA W 540 8.224 6.283 7.561 1.00 0.00 C ATOM 286 O ALA W 540 7.496 7.256 7.757 1.00 0.00 O ATOM 287 CB ALA W 540 8.401 4.958 5.443 1.00 0.00 C ATOM 0 H ALA W 540 5.959 5.763 5.872 1.00 0.00 H new ATOM 0 HA ALA W 540 7.942 4.178 7.379 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.480 4.908 5.589 1.00 0.00 H new ATOM 0 HB2 ALA W 540 8.062 4.056 4.933 1.00 0.00 H new ATOM 0 HB3 ALA W 540 8.157 5.831 4.837 1.00 0.00 H new ATOM 293 N PRO W 541 9.493 6.246 8.004 1.00 0.00 N ATOM 294 CA PRO W 541 10.100 7.353 8.750 1.00 0.00 C ATOM 295 C PRO W 541 10.333 8.577 7.872 1.00 0.00 C ATOM 296 O PRO W 541 10.408 9.703 8.364 1.00 0.00 O ATOM 297 CB PRO W 541 11.433 6.774 9.227 1.00 0.00 C ATOM 298 CG PRO W 541 11.754 5.702 8.244 1.00 0.00 C ATOM 299 CD PRO W 541 10.433 5.127 7.811 1.00 0.00 C ATOM 0 HA PRO W 541 9.460 7.700 9.561 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.211 7.537 9.249 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.352 6.373 10.237 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.302 6.105 7.392 1.00 0.00 H new ATOM 0 HG3 PRO W 541 12.384 4.935 8.695 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.459 4.799 6.772 1.00 0.00 H new ATOM 0 HD3 PRO W 541 10.155 4.261 8.412 1.00 0.00 H new ATOM 307 N ASN W 542 10.443 8.348 6.568 1.00 0.00 N ATOM 308 CA ASN W 542 10.665 9.429 5.617 1.00 0.00 C ATOM 309 C ASN W 542 9.624 10.529 5.798 1.00 0.00 C ATOM 310 O ASN W 542 9.905 11.707 5.577 1.00 0.00 O ATOM 311 CB ASN W 542 10.618 8.892 4.185 1.00 0.00 C ATOM 312 CG ASN W 542 10.740 9.990 3.148 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.036 11.139 3.474 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.511 9.639 1.887 1.00 0.00 N ATOM 0 H ASN W 542 10.382 7.422 6.146 1.00 0.00 H new ATOM 0 HA ASN W 542 11.652 9.853 5.804 1.00 0.00 H new ATOM 0 HB2 ASN W 542 11.424 8.172 4.044 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.682 8.355 4.032 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.578 10.334 1.144 1.00 0.00 H new ATOM 0 HD22 ASN W 542 10.268 8.674 1.662 1.00 0.00 H new ATOM 321 N GLY W 543 8.421 10.136 6.204 1.00 0.00 N ATOM 322 CA GLY W 543 7.355 11.099 6.412 1.00 0.00 C ATOM 323 C GLY W 543 6.114 10.799 5.589 1.00 0.00 C ATOM 324 O GLY W 543 5.078 11.440 5.769 1.00 0.00 O ATOM 0 H GLY W 543 8.165 9.167 6.393 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.088 11.115 7.469 1.00 0.00 H new ATOM 0 HA3 GLY W 543 7.719 12.095 6.160 1.00 0.00 H new ATOM 328 N ARG W 544 6.212 9.828 4.683 1.00 0.00 N ATOM 329 CA ARG W 544 5.081 9.462 3.838 1.00 0.00 C ATOM 330 C ARG W 544 4.835 7.957 3.865 1.00 0.00 C ATOM 331 O ARG W 544 5.726 7.175 4.196 1.00 0.00 O ATOM 332 CB ARG W 544 5.317 9.924 2.400 1.00 0.00 C ATOM 333 CG ARG W 544 6.434 9.171 1.700 1.00 0.00 C ATOM 334 CD ARG W 544 7.510 10.116 1.197 1.00 0.00 C ATOM 335 NE ARG W 544 7.839 11.144 2.181 1.00 0.00 N ATOM 336 CZ ARG W 544 8.385 12.317 1.872 1.00 0.00 C ATOM 337 NH1 ARG W 544 8.678 12.604 0.611 1.00 0.00 N ATOM 338 NH2 ARG W 544 8.640 13.203 2.825 1.00 0.00 N ATOM 0 H ARG W 544 7.059 9.284 4.517 1.00 0.00 H new ATOM 0 HA ARG W 544 4.196 9.961 4.233 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.395 9.802 1.831 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.552 10.988 2.402 1.00 0.00 H new ATOM 0 HG2 ARG W 544 6.874 8.449 2.388 1.00 0.00 H new ATOM 0 HG3 ARG W 544 6.024 8.605 0.863 1.00 0.00 H new ATOM 0 HD2 ARG W 544 8.407 9.547 0.953 1.00 0.00 H new ATOM 0 HD3 ARG W 544 7.174 10.591 0.275 1.00 0.00 H new ATOM 0 HE ARG W 544 7.638 10.951 3.162 1.00 0.00 H new ATOM 0 HH11 ARG W 544 8.485 11.925 -0.125 1.00 0.00 H new ATOM 0 HH12 ARG W 544 9.097 13.504 0.377 1.00 0.00 H new ATOM 0 HH21 ARG W 544 8.417 12.985 3.796 1.00 0.00 H new ATOM 0 HH22 ARG W 544 9.059 14.102 2.587 1.00 0.00 H new ATOM 352 N THR W 545 3.616 7.565 3.515 1.00 0.00 N ATOM 353 CA THR W 545 3.235 6.158 3.494 1.00 0.00 C ATOM 354 C THR W 545 3.557 5.521 2.152 1.00 0.00 C ATOM 355 O THR W 545 3.493 6.175 1.111 1.00 0.00 O ATOM 356 CB THR W 545 1.737 5.968 3.781 1.00 0.00 C ATOM 357 OG1 THR W 545 0.980 7.010 3.154 1.00 0.00 O ATOM 358 CG2 THR W 545 1.467 5.968 5.277 1.00 0.00 C ATOM 0 H THR W 545 2.871 8.205 3.241 1.00 0.00 H new ATOM 0 HA THR W 545 3.813 5.671 4.280 1.00 0.00 H new ATOM 0 HB THR W 545 1.433 5.004 3.374 1.00 0.00 H new ATOM 0 HG1 THR W 545 0.027 6.880 3.341 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.400 5.832 5.454 1.00 0.00 H new ATOM 0 HG22 THR W 545 2.019 5.154 5.746 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.788 6.918 5.705 1.00 0.00 H new ATOM 366 N PHE W 546 3.905 4.242 2.181 1.00 0.00 N ATOM 367 CA PHE W 546 4.237 3.518 0.965 1.00 0.00 C ATOM 368 C PHE W 546 3.301 2.329 0.762 1.00 0.00 C ATOM 369 O PHE W 546 2.351 2.138 1.522 1.00 0.00 O ATOM 370 CB PHE W 546 5.689 3.044 1.018 1.00 0.00 C ATOM 371 CG PHE W 546 6.063 2.399 2.322 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.254 3.165 3.461 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.227 1.026 2.406 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.600 2.572 4.660 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.573 0.428 3.602 1.00 0.00 C ATOM 376 CZ PHE W 546 6.760 1.202 4.730 1.00 0.00 C ATOM 0 H PHE W 546 3.964 3.686 3.034 1.00 0.00 H new ATOM 0 HA PHE W 546 4.113 4.195 0.120 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.861 2.334 0.209 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.347 3.895 0.841 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.131 4.237 3.411 1.00 0.00 H new ATOM 0 HD2 PHE W 546 6.083 0.416 1.526 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.745 3.179 5.541 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.697 -0.644 3.655 1.00 0.00 H new ATOM 0 HZ PHE W 546 7.031 0.737 5.666 1.00 0.00 H new ATOM 386 N PHE W 547 3.576 1.534 -0.266 1.00 0.00 N ATOM 387 CA PHE W 547 2.762 0.362 -0.570 1.00 0.00 C ATOM 388 C PHE W 547 3.625 -0.886 -0.653 1.00 0.00 C ATOM 389 O PHE W 547 4.492 -0.998 -1.519 1.00 0.00 O ATOM 390 CB PHE W 547 2.005 0.557 -1.885 1.00 0.00 C ATOM 391 CG PHE W 547 0.567 0.949 -1.700 1.00 0.00 C ATOM 392 CD1 PHE W 547 0.213 2.279 -1.535 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.430 -0.013 -1.691 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.110 2.641 -1.365 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.754 0.344 -1.521 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.095 1.673 -1.358 1.00 0.00 C ATOM 0 H PHE W 547 4.358 1.680 -0.904 1.00 0.00 H new ATOM 0 HA PHE W 547 2.040 0.237 0.237 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.509 1.323 -2.474 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.049 -0.368 -2.460 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.979 3.040 -1.539 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.169 -1.053 -1.818 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.373 3.681 -1.238 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.522 -0.415 -1.516 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.129 1.954 -1.225 1.00 0.00 H new ATOM 406 N ILE W 548 3.379 -1.822 0.252 1.00 0.00 N ATOM 407 CA ILE W 548 4.129 -3.067 0.288 1.00 0.00 C ATOM 408 C ILE W 548 3.608 -4.046 -0.759 1.00 0.00 C ATOM 409 O ILE W 548 2.401 -4.216 -0.917 1.00 0.00 O ATOM 410 CB ILE W 548 4.056 -3.712 1.689 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.748 -2.816 2.716 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.685 -5.101 1.694 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.878 -2.473 3.905 1.00 0.00 C ATOM 0 H ILE W 548 2.663 -1.741 0.974 1.00 0.00 H new ATOM 0 HA ILE W 548 5.169 -2.833 0.062 1.00 0.00 H new ATOM 0 HB ILE W 548 3.005 -3.819 1.956 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.652 -3.313 3.069 1.00 0.00 H new ATOM 0 HG13 ILE W 548 5.062 -1.893 2.228 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.617 -5.527 2.695 1.00 0.00 H new ATOM 0 HG22 ILE W 548 4.156 -5.743 0.990 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.732 -5.027 1.401 1.00 0.00 H new ATOM 0 HD11 ILE W 548 4.435 -1.835 4.591 1.00 0.00 H new ATOM 0 HD12 ILE W 548 2.986 -1.947 3.564 1.00 0.00 H new ATOM 0 HD13 ILE W 548 3.585 -3.389 4.418 1.00 0.00 H new ATOM 425 N ASP W 549 4.529 -4.685 -1.467 1.00 0.00 N ATOM 426 CA ASP W 549 4.171 -5.652 -2.497 1.00 0.00 C ATOM 427 C ASP W 549 4.366 -7.078 -1.988 1.00 0.00 C ATOM 428 O ASP W 549 5.492 -7.516 -1.756 1.00 0.00 O ATOM 429 CB ASP W 549 5.013 -5.424 -3.755 1.00 0.00 C ATOM 430 CG ASP W 549 4.773 -6.484 -4.814 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.679 -6.485 -5.415 1.00 0.00 O ATOM 432 OD2 ASP W 549 5.681 -7.311 -5.041 1.00 0.00 O ATOM 0 H ASP W 549 5.533 -4.551 -1.347 1.00 0.00 H new ATOM 0 HA ASP W 549 3.119 -5.513 -2.746 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.783 -4.442 -4.169 1.00 0.00 H new ATOM 0 HB3 ASP W 549 6.069 -5.417 -3.485 1.00 0.00 H new ATOM 437 N HIS W 550 3.261 -7.795 -1.814 1.00 0.00 N ATOM 438 CA HIS W 550 3.311 -9.170 -1.330 1.00 0.00 C ATOM 439 C HIS W 550 3.636 -10.139 -2.463 1.00 0.00 C ATOM 440 O HIS W 550 4.139 -11.238 -2.227 1.00 0.00 O ATOM 441 CB HIS W 550 1.980 -9.552 -0.680 1.00 0.00 C ATOM 442 CG HIS W 550 1.769 -8.929 0.664 1.00 0.00 C ATOM 443 ND1 HIS W 550 1.745 -9.688 1.809 1.00 0.00 N ATOM 444 CD2 HIS W 550 1.578 -7.627 0.991 1.00 0.00 C ATOM 445 CE1 HIS W 550 1.541 -8.839 2.801 1.00 0.00 C ATOM 446 NE2 HIS W 550 1.433 -7.579 2.354 1.00 0.00 N ATOM 0 H HIS W 550 2.320 -7.447 -2.001 1.00 0.00 H new ATOM 0 HA HIS W 550 4.104 -9.236 -0.585 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.165 -9.256 -1.340 1.00 0.00 H new ATOM 0 HB3 HIS W 550 1.932 -10.636 -0.580 1.00 0.00 H new ATOM 0 HD1 HIS W 550 1.861 -10.699 1.879 1.00 0.00 H new ATOM 0 HD2 HIS W 550 1.546 -6.790 0.310 1.00 0.00 H new ATOM 0 HE1 HIS W 550 1.470 -9.124 3.840 1.00 0.00 H new ATOM 454 N ALA W 551 3.347 -9.727 -3.694 1.00 0.00 N ATOM 455 CA ALA W 551 3.611 -10.561 -4.860 1.00 0.00 C ATOM 456 C ALA W 551 5.095 -10.891 -4.973 1.00 0.00 C ATOM 457 O ALA W 551 5.468 -12.008 -5.332 1.00 0.00 O ATOM 458 CB ALA W 551 3.124 -9.869 -6.124 1.00 0.00 C ATOM 0 H ALA W 551 2.930 -8.821 -3.909 1.00 0.00 H new ATOM 0 HA ALA W 551 3.066 -11.497 -4.739 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.327 -10.503 -6.987 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.051 -9.689 -6.050 1.00 0.00 H new ATOM 0 HB3 ALA W 551 3.644 -8.918 -6.242 1.00 0.00 H new ATOM 464 N SER W 552 5.938 -9.911 -4.663 1.00 0.00 N ATOM 465 CA SER W 552 7.383 -10.096 -4.727 1.00 0.00 C ATOM 466 C SER W 552 8.064 -9.554 -3.472 1.00 0.00 C ATOM 467 O SER W 552 9.267 -9.291 -3.475 1.00 0.00 O ATOM 468 CB SER W 552 7.949 -9.401 -5.966 1.00 0.00 C ATOM 469 OG SER W 552 8.600 -10.327 -6.819 1.00 0.00 O ATOM 0 H SER W 552 5.645 -8.981 -4.365 1.00 0.00 H new ATOM 0 HA SER W 552 7.583 -11.166 -4.790 1.00 0.00 H new ATOM 0 HB2 SER W 552 7.144 -8.906 -6.509 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.652 -8.625 -5.662 1.00 0.00 H new ATOM 0 HG SER W 552 8.951 -9.857 -7.604 1.00 0.00 H new ATOM 475 N ARG W 553 7.292 -9.391 -2.400 1.00 0.00 N ATOM 476 CA ARG W 553 7.826 -8.883 -1.140 1.00 0.00 C ATOM 477 C ARG W 553 8.677 -7.635 -1.365 1.00 0.00 C ATOM 478 O ARG W 553 9.906 -7.695 -1.329 1.00 0.00 O ATOM 479 CB ARG W 553 8.657 -9.962 -0.444 1.00 0.00 C ATOM 480 CG ARG W 553 8.071 -11.359 -0.576 1.00 0.00 C ATOM 481 CD ARG W 553 8.975 -12.269 -1.392 1.00 0.00 C ATOM 482 NE ARG W 553 8.266 -12.890 -2.507 1.00 0.00 N ATOM 483 CZ ARG W 553 8.870 -13.570 -3.476 1.00 0.00 C ATOM 484 NH1 ARG W 553 10.189 -13.707 -3.468 1.00 0.00 N ATOM 485 NH2 ARG W 553 8.158 -14.114 -4.453 1.00 0.00 N ATOM 0 H ARG W 553 6.295 -9.604 -2.379 1.00 0.00 H new ATOM 0 HA ARG W 553 6.984 -8.612 -0.503 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.664 -9.958 -0.860 1.00 0.00 H new ATOM 0 HB3 ARG W 553 8.748 -9.713 0.613 1.00 0.00 H new ATOM 0 HG2 ARG W 553 7.922 -11.787 0.415 1.00 0.00 H new ATOM 0 HG3 ARG W 553 7.091 -11.300 -1.049 1.00 0.00 H new ATOM 0 HD2 ARG W 553 9.818 -11.694 -1.774 1.00 0.00 H new ATOM 0 HD3 ARG W 553 9.385 -13.045 -0.746 1.00 0.00 H new ATOM 0 HE ARG W 553 7.251 -12.797 -2.544 1.00 0.00 H new ATOM 0 HH11 ARG W 553 10.740 -13.290 -2.718 1.00 0.00 H new ATOM 0 HH12 ARG W 553 10.652 -14.229 -4.212 1.00 0.00 H new ATOM 0 HH21 ARG W 553 7.143 -14.011 -4.463 1.00 0.00 H new ATOM 0 HH22 ARG W 553 8.625 -14.635 -5.195 1.00 0.00 H new ATOM 499 N ARG W 554 8.015 -6.505 -1.596 1.00 0.00 N ATOM 500 CA ARG W 554 8.711 -5.244 -1.825 1.00 0.00 C ATOM 501 C ARG W 554 7.873 -4.063 -1.344 1.00 0.00 C ATOM 502 O ARG W 554 6.928 -4.233 -0.574 1.00 0.00 O ATOM 503 CB ARG W 554 9.037 -5.080 -3.310 1.00 0.00 C ATOM 504 CG ARG W 554 9.614 -6.333 -3.949 1.00 0.00 C ATOM 505 CD ARG W 554 9.855 -6.139 -5.437 1.00 0.00 C ATOM 506 NE ARG W 554 10.731 -7.169 -5.988 1.00 0.00 N ATOM 507 CZ ARG W 554 11.397 -7.035 -7.131 1.00 0.00 C ATOM 508 NH1 ARG W 554 11.289 -5.917 -7.836 1.00 0.00 N ATOM 509 NH2 ARG W 554 12.173 -8.017 -7.569 1.00 0.00 N ATOM 0 H ARG W 554 6.998 -6.437 -1.629 1.00 0.00 H new ATOM 0 HA ARG W 554 9.640 -5.263 -1.255 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.130 -4.795 -3.843 1.00 0.00 H new ATOM 0 HB3 ARG W 554 9.747 -4.262 -3.429 1.00 0.00 H new ATOM 0 HG2 ARG W 554 10.552 -6.594 -3.458 1.00 0.00 H new ATOM 0 HG3 ARG W 554 8.931 -7.168 -3.796 1.00 0.00 H new ATOM 0 HD2 ARG W 554 8.901 -6.155 -5.964 1.00 0.00 H new ATOM 0 HD3 ARG W 554 10.297 -5.158 -5.608 1.00 0.00 H new ATOM 0 HE ARG W 554 10.838 -8.040 -5.467 1.00 0.00 H new ATOM 0 HH11 ARG W 554 10.695 -5.159 -7.502 1.00 0.00 H new ATOM 0 HH12 ARG W 554 11.800 -5.815 -8.713 1.00 0.00 H new ATOM 0 HH21 ARG W 554 12.260 -8.878 -7.029 1.00 0.00 H new ATOM 0 HH22 ARG W 554 12.683 -7.912 -8.446 1.00 0.00 H new ATOM 523 N THR W 555 8.225 -2.867 -1.804 1.00 0.00 N ATOM 524 CA THR W 555 7.504 -1.659 -1.422 1.00 0.00 C ATOM 525 C THR W 555 7.660 -0.568 -2.475 1.00 0.00 C ATOM 526 O THR W 555 8.608 -0.579 -3.260 1.00 0.00 O ATOM 527 CB THR W 555 7.989 -1.118 -0.064 1.00 0.00 C ATOM 528 OG1 THR W 555 9.354 -0.692 -0.164 1.00 0.00 O ATOM 529 CG2 THR W 555 7.862 -2.181 1.017 1.00 0.00 C ATOM 0 H THR W 555 9.005 -2.709 -2.442 1.00 0.00 H new ATOM 0 HA THR W 555 6.452 -1.934 -1.340 1.00 0.00 H new ATOM 0 HB THR W 555 7.363 -0.268 0.208 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.698 -0.483 0.730 1.00 0.00 H new ATOM 0 HG21 THR W 555 8.210 -1.777 1.967 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.818 -2.481 1.111 1.00 0.00 H new ATOM 0 HG23 THR W 555 8.466 -3.047 0.748 1.00 0.00 H new ATOM 537 N THR W 556 6.724 0.377 -2.485 1.00 0.00 N ATOM 538 CA THR W 556 6.759 1.478 -3.440 1.00 0.00 C ATOM 539 C THR W 556 6.001 2.689 -2.913 1.00 0.00 C ATOM 540 O THR W 556 5.134 2.568 -2.047 1.00 0.00 O ATOM 541 CB THR W 556 6.167 1.066 -4.801 1.00 0.00 C ATOM 542 OG1 THR W 556 6.102 2.202 -5.671 1.00 0.00 O ATOM 543 CG2 THR W 556 4.777 0.473 -4.630 1.00 0.00 C ATOM 0 H THR W 556 5.932 0.402 -1.842 1.00 0.00 H new ATOM 0 HA THR W 556 7.808 1.741 -3.576 1.00 0.00 H new ATOM 0 HB THR W 556 6.816 0.309 -5.240 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.726 1.931 -6.535 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.380 0.190 -5.605 1.00 0.00 H new ATOM 0 HG22 THR W 556 4.833 -0.408 -3.991 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.120 1.212 -4.171 1.00 0.00 H new ATOM 551 N TRP W 557 6.345 3.858 -3.437 1.00 0.00 N ATOM 552 CA TRP W 557 5.715 5.106 -3.025 1.00 0.00 C ATOM 553 C TRP W 557 4.372 5.315 -3.711 1.00 0.00 C ATOM 554 O TRP W 557 3.536 6.083 -3.236 1.00 0.00 O ATOM 555 CB TRP W 557 6.640 6.277 -3.347 1.00 0.00 C ATOM 556 CG TRP W 557 7.805 6.366 -2.419 1.00 0.00 C ATOM 557 CD1 TRP W 557 9.123 6.450 -2.757 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.751 6.370 -0.995 1.00 0.00 C ATOM 559 NE1 TRP W 557 9.895 6.504 -1.622 1.00 0.00 N ATOM 560 CE2 TRP W 557 9.073 6.460 -0.526 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.708 6.307 -0.072 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.379 6.488 0.832 1.00 0.00 C ATOM 563 CZ3 TRP W 557 7.010 6.335 1.276 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.337 6.426 1.717 1.00 0.00 C ATOM 0 H TRP W 557 7.062 3.968 -4.154 1.00 0.00 H new ATOM 0 HA TRP W 557 5.537 5.051 -1.951 1.00 0.00 H new ATOM 0 HB2 TRP W 557 7.003 6.177 -4.370 1.00 0.00 H new ATOM 0 HB3 TRP W 557 6.072 7.206 -3.300 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.504 6.471 -3.767 1.00 0.00 H new ATOM 0 HE1 TRP W 557 10.913 6.567 -1.599 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.683 6.238 -0.405 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.401 6.556 1.174 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.211 6.286 2.001 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.542 6.448 2.777 1.00 0.00 H new ATOM 575 N ILE W 558 4.174 4.645 -4.837 1.00 0.00 N ATOM 576 CA ILE W 558 2.937 4.781 -5.591 1.00 0.00 C ATOM 577 C ILE W 558 1.991 3.616 -5.328 1.00 0.00 C ATOM 578 O ILE W 558 2.397 2.454 -5.347 1.00 0.00 O ATOM 579 CB ILE W 558 3.222 4.882 -7.100 1.00 0.00 C ATOM 580 CG1 ILE W 558 4.350 5.886 -7.354 1.00 0.00 C ATOM 581 CG2 ILE W 558 1.962 5.285 -7.853 1.00 0.00 C ATOM 582 CD1 ILE W 558 5.435 5.358 -8.267 1.00 0.00 C ATOM 0 H ILE W 558 4.852 4.003 -5.248 1.00 0.00 H new ATOM 0 HA ILE W 558 2.456 5.700 -5.255 1.00 0.00 H new ATOM 0 HB ILE W 558 3.538 3.905 -7.466 1.00 0.00 H new ATOM 0 HG12 ILE W 558 3.928 6.791 -7.790 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.795 6.169 -6.400 1.00 0.00 H new ATOM 0 HG21 ILE W 558 2.181 5.352 -8.919 1.00 0.00 H new ATOM 0 HG22 ILE W 558 1.185 4.538 -7.688 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.617 6.254 -7.492 1.00 0.00 H new ATOM 0 HD11 ILE W 558 6.200 6.122 -8.402 1.00 0.00 H new ATOM 0 HD12 ILE W 558 5.884 4.469 -7.823 1.00 0.00 H new ATOM 0 HD13 ILE W 558 5.003 5.101 -9.235 1.00 0.00 H new ATOM 594 N ASP W 559 0.727 3.940 -5.078 1.00 0.00 N ATOM 595 CA ASP W 559 -0.285 2.927 -4.806 1.00 0.00 C ATOM 596 C ASP W 559 -0.648 2.161 -6.077 1.00 0.00 C ATOM 597 O ASP W 559 -0.748 2.748 -7.155 1.00 0.00 O ATOM 598 CB ASP W 559 -1.538 3.576 -4.214 1.00 0.00 C ATOM 599 CG ASP W 559 -2.275 4.435 -5.223 1.00 0.00 C ATOM 600 OD1 ASP W 559 -2.956 3.865 -6.102 1.00 0.00 O ATOM 601 OD2 ASP W 559 -2.172 5.676 -5.134 1.00 0.00 O ATOM 0 H ASP W 559 0.379 4.899 -5.058 1.00 0.00 H new ATOM 0 HA ASP W 559 0.128 2.222 -4.085 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.207 2.798 -3.845 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -1.257 4.188 -3.357 1.00 0.00 H new ATOM 606 N PRO W 560 -0.862 0.838 -5.968 1.00 0.00 N ATOM 607 CA PRO W 560 -1.223 0.007 -7.107 1.00 0.00 C ATOM 608 C PRO W 560 -2.721 0.035 -7.380 1.00 0.00 C ATOM 609 O PRO W 560 -3.162 -0.156 -8.513 1.00 0.00 O ATOM 610 CB PRO W 560 -0.781 -1.396 -6.687 1.00 0.00 C ATOM 611 CG PRO W 560 -0.651 -1.374 -5.194 1.00 0.00 C ATOM 612 CD PRO W 560 -0.778 0.056 -4.727 1.00 0.00 C ATOM 0 HA PRO W 560 -0.754 0.351 -8.029 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -1.510 -2.143 -7.002 1.00 0.00 H new ATOM 0 HB3 PRO W 560 0.167 -1.660 -7.155 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.423 -1.993 -4.737 1.00 0.00 H new ATOM 0 HG3 PRO W 560 0.310 -1.788 -4.891 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -1.665 0.195 -4.109 1.00 0.00 H new ATOM 0 HD3 PRO W 560 0.080 0.356 -4.126 1.00 0.00 H new ATOM 620 N ARG W 561 -3.496 0.278 -6.330 1.00 0.00 N ATOM 621 CA ARG W 561 -4.947 0.337 -6.448 1.00 0.00 C ATOM 622 C ARG W 561 -5.366 1.343 -7.518 1.00 0.00 C ATOM 623 O ARG W 561 -6.454 1.243 -8.085 1.00 0.00 O ATOM 624 CB ARG W 561 -5.572 0.711 -5.103 1.00 0.00 C ATOM 625 CG ARG W 561 -4.773 1.745 -4.325 1.00 0.00 C ATOM 626 CD ARG W 561 -5.666 2.558 -3.403 1.00 0.00 C ATOM 627 NE ARG W 561 -5.577 2.111 -2.017 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.970 2.845 -0.981 1.00 0.00 C ATOM 629 NH1 ARG W 561 -6.478 4.054 -1.178 1.00 0.00 N ATOM 630 NH2 ARG W 561 -5.855 2.372 0.252 1.00 0.00 N ATOM 0 H ARG W 561 -3.143 0.437 -5.386 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.305 -0.649 -6.745 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.578 1.095 -5.274 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.673 -0.189 -4.496 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -4.002 1.245 -3.739 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -4.263 2.411 -5.021 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -5.386 3.610 -3.463 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -6.699 2.483 -3.742 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.192 1.184 -1.833 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -6.567 4.421 -2.125 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -6.779 4.616 -0.382 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -5.464 1.443 0.407 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -6.157 2.937 1.045 1.00 0.00 H new ATOM 644 N ASN W 562 -4.493 2.310 -7.793 1.00 0.00 N ATOM 645 CA ASN W 562 -4.773 3.332 -8.800 1.00 0.00 C ATOM 646 C ASN W 562 -3.527 3.626 -9.626 1.00 0.00 C ATOM 647 O ASN W 562 -3.535 3.500 -10.850 1.00 0.00 O ATOM 648 CB ASN W 562 -5.275 4.634 -8.155 1.00 0.00 C ATOM 649 CG ASN W 562 -5.878 4.433 -6.777 1.00 0.00 C ATOM 650 OD1 ASN W 562 -6.902 3.767 -6.625 1.00 0.00 O ATOM 651 ND2 ASN W 562 -5.241 5.012 -5.765 1.00 0.00 N ATOM 0 H ASN W 562 -3.587 2.408 -7.334 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.556 2.941 -9.450 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -4.445 5.337 -8.081 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -6.021 5.089 -8.807 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -5.598 4.914 -4.815 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -4.395 5.555 -5.939 1.00 0.00 H new ATOM 658 N GLY W 563 -2.456 4.020 -8.944 1.00 0.00 N ATOM 659 CA GLY W 563 -1.213 4.330 -9.625 1.00 0.00 C ATOM 660 C GLY W 563 -0.750 5.750 -9.365 1.00 0.00 C ATOM 661 O GLY W 563 -0.166 6.390 -10.240 1.00 0.00 O ATOM 0 H GLY W 563 -2.427 4.130 -7.930 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.440 3.634 -9.300 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.343 4.184 -10.697 1.00 0.00 H new ATOM 727 N GLY P 228 14.228 6.804 1.381 1.00 0.00 N ATOM 728 CA GLY P 228 13.373 6.065 2.291 1.00 0.00 C ATOM 729 C GLY P 228 12.766 4.831 1.651 1.00 0.00 C ATOM 730 O GLY P 228 13.432 4.124 0.896 1.00 0.00 O ATOM 0 HA2 GLY P 228 13.951 5.768 3.166 1.00 0.00 H new ATOM 0 HA3 GLY P 228 12.574 6.717 2.643 1.00 0.00 H new ATOM 734 N LEU P 229 11.499 4.573 1.958 1.00 0.00 N ATOM 735 CA LEU P 229 10.797 3.416 1.412 1.00 0.00 C ATOM 736 C LEU P 229 11.436 2.116 1.893 1.00 0.00 C ATOM 737 O LEU P 229 12.155 1.453 1.144 1.00 0.00 O ATOM 738 CB LEU P 229 10.794 3.463 -0.117 1.00 0.00 C ATOM 739 CG LEU P 229 10.166 2.249 -0.800 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.656 2.261 -0.622 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.530 2.223 -2.278 1.00 0.00 C ATOM 0 H LEU P 229 10.936 5.150 2.583 1.00 0.00 H new ATOM 0 HA LEU P 229 9.767 3.448 1.768 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.260 4.358 -0.437 1.00 0.00 H new ATOM 0 HB3 LEU P 229 11.822 3.565 -0.464 1.00 0.00 H new ATOM 0 HG LEU P 229 10.560 1.347 -0.333 1.00 0.00 H new ATOM 0 HD11 LEU P 229 8.225 1.390 -1.115 1.00 0.00 H new ATOM 0 HD12 LEU P 229 8.415 2.234 0.441 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.245 3.168 -1.064 1.00 0.00 H new ATOM 0 HD21 LEU P 229 10.075 1.352 -2.750 1.00 0.00 H new ATOM 0 HD22 LEU P 229 10.163 3.130 -2.759 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.613 2.169 -2.385 1.00 0.00 H new ATOM 753 N PRO P 230 11.181 1.732 3.155 1.00 0.00 N ATOM 754 CA PRO P 230 11.734 0.503 3.734 1.00 0.00 C ATOM 755 C PRO P 230 11.262 -0.743 2.994 1.00 0.00 C ATOM 756 O PRO P 230 10.155 -1.230 3.221 1.00 0.00 O ATOM 757 CB PRO P 230 11.202 0.503 5.174 1.00 0.00 C ATOM 758 CG PRO P 230 10.786 1.910 5.438 1.00 0.00 C ATOM 759 CD PRO P 230 10.337 2.460 4.116 1.00 0.00 C ATOM 0 HA PRO P 230 12.822 0.482 3.673 1.00 0.00 H new ATOM 0 HB2 PRO P 230 10.362 -0.183 5.283 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.970 0.181 5.877 1.00 0.00 H new ATOM 0 HG2 PRO P 230 9.980 1.948 6.171 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.613 2.493 5.843 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.277 2.278 3.942 1.00 0.00 H new ATOM 0 HD3 PRO P 230 10.490 3.537 4.053 1.00 0.00 H new ATOM 767 N SER P 231 12.109 -1.252 2.106 1.00 0.00 N ATOM 768 CA SER P 231 11.779 -2.442 1.329 1.00 0.00 C ATOM 769 C SER P 231 11.269 -3.561 2.232 1.00 0.00 C ATOM 770 O SER P 231 11.555 -3.586 3.429 1.00 0.00 O ATOM 771 CB SER P 231 13.005 -2.921 0.549 1.00 0.00 C ATOM 772 OG SER P 231 14.157 -2.945 1.373 1.00 0.00 O ATOM 0 H SER P 231 13.029 -0.860 1.906 1.00 0.00 H new ATOM 0 HA SER P 231 10.988 -2.178 0.627 1.00 0.00 H new ATOM 0 HB2 SER P 231 12.819 -3.918 0.150 1.00 0.00 H new ATOM 0 HB3 SER P 231 13.177 -2.263 -0.303 1.00 0.00 H new ATOM 0 HG SER P 231 14.926 -3.256 0.851 1.00 0.00 H new