USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 202 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 : B 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 23 GLN : amide:sc= -0.29 X(o=-0.29,f=-0.6) USER MOD Single : B 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : B 30 THR OG1 : rot 91:sc= 1.3 USER MOD Single : B 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N VAL B 12 11.909 7.966 -1.938 1.00 0.00 N ATOM 136 CA VAL B 12 10.501 8.348 -1.823 1.00 0.00 C ATOM 137 C VAL B 12 9.589 7.272 -2.425 1.00 0.00 C ATOM 138 O VAL B 12 8.466 7.112 -1.959 1.00 0.00 O ATOM 139 CB VAL B 12 10.276 9.772 -2.389 1.00 0.00 C ATOM 140 CG1 VAL B 12 8.933 10.344 -1.916 1.00 0.00 C ATOM 141 CG2 VAL B 12 11.371 10.764 -1.951 1.00 0.00 C ATOM 0 HA VAL B 12 10.222 8.402 -0.771 1.00 0.00 H new ATOM 0 HB VAL B 12 10.298 9.662 -3.473 1.00 0.00 H new ATOM 0 HG11 VAL B 12 8.799 11.345 -2.327 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.123 9.700 -2.257 1.00 0.00 H new ATOM 0 HG13 VAL B 12 8.922 10.395 -0.827 1.00 0.00 H new ATOM 0 HG21 VAL B 12 11.164 11.746 -2.376 1.00 0.00 H new ATOM 0 HG22 VAL B 12 11.384 10.835 -0.863 1.00 0.00 H new ATOM 0 HG23 VAL B 12 12.341 10.414 -2.303 1.00 0.00 H new ATOM 151 N GLU B 13 10.090 6.407 -3.315 1.00 0.00 N ATOM 152 CA GLU B 13 9.290 5.343 -3.930 1.00 0.00 C ATOM 153 C GLU B 13 8.762 4.374 -2.861 1.00 0.00 C ATOM 154 O GLU B 13 7.601 3.962 -2.921 1.00 0.00 O ATOM 155 CB GLU B 13 10.141 4.650 -5.007 1.00 0.00 C ATOM 156 CG GLU B 13 9.399 3.548 -5.779 1.00 0.00 C ATOM 157 CD GLU B 13 10.107 3.230 -7.099 1.00 0.00 C ATOM 158 OE1 GLU B 13 11.144 2.528 -7.062 1.00 0.00 O ATOM 159 OE2 GLU B 13 9.768 3.881 -8.119 1.00 0.00 O ATOM 0 H GLU B 13 11.061 6.426 -3.628 1.00 0.00 H new ATOM 0 HA GLU B 13 8.407 5.759 -4.415 1.00 0.00 H new ATOM 0 HB2 GLU B 13 10.494 5.400 -5.715 1.00 0.00 H new ATOM 0 HB3 GLU B 13 11.023 4.217 -4.535 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.340 2.647 -5.168 1.00 0.00 H new ATOM 0 HG3 GLU B 13 8.375 3.865 -5.979 1.00 0.00 H new ATOM 166 N ASP B 14 9.572 4.079 -1.833 1.00 0.00 N ATOM 167 CA ASP B 14 9.159 3.183 -0.752 1.00 0.00 C ATOM 168 C ASP B 14 8.041 3.797 0.101 1.00 0.00 C ATOM 169 O ASP B 14 7.226 3.072 0.681 1.00 0.00 O ATOM 170 CB ASP B 14 10.346 2.704 0.093 1.00 0.00 C ATOM 171 CG ASP B 14 10.657 3.556 1.323 1.00 0.00 C ATOM 172 OD1 ASP B 14 10.069 3.305 2.395 1.00 0.00 O ATOM 173 OD2 ASP B 14 11.773 4.113 1.352 1.00 0.00 O ATOM 0 H ASP B 14 10.517 4.450 -1.731 1.00 0.00 H new ATOM 0 HA ASP B 14 8.742 2.292 -1.221 1.00 0.00 H new ATOM 0 HB2 ASP B 14 10.150 1.682 0.419 1.00 0.00 H new ATOM 0 HB3 ASP B 14 11.233 2.672 -0.540 1.00 0.00 H new ATOM 178 N LEU B 15 7.986 5.126 0.173 1.00 0.00 N ATOM 179 CA LEU B 15 7.004 5.899 0.902 1.00 0.00 C ATOM 180 C LEU B 15 5.684 5.861 0.135 1.00 0.00 C ATOM 181 O LEU B 15 4.649 5.519 0.704 1.00 0.00 O ATOM 182 CB LEU B 15 7.548 7.331 1.038 1.00 0.00 C ATOM 183 CG LEU B 15 7.213 8.028 2.356 1.00 0.00 C ATOM 184 CD1 LEU B 15 5.707 8.133 2.615 1.00 0.00 C ATOM 185 CD2 LEU B 15 7.927 7.380 3.551 1.00 0.00 C ATOM 0 H LEU B 15 8.667 5.717 -0.305 1.00 0.00 H new ATOM 0 HA LEU B 15 6.822 5.495 1.898 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.632 7.304 0.924 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.156 7.932 0.217 1.00 0.00 H new ATOM 0 HG LEU B 15 7.589 9.046 2.249 1.00 0.00 H new ATOM 0 HD11 LEU B 15 5.536 8.637 3.566 1.00 0.00 H new ATOM 0 HD12 LEU B 15 5.239 8.703 1.812 1.00 0.00 H new ATOM 0 HD13 LEU B 15 5.273 7.134 2.651 1.00 0.00 H new ATOM 0 HD21 LEU B 15 7.659 7.909 4.466 1.00 0.00 H new ATOM 0 HD22 LEU B 15 7.624 6.336 3.633 1.00 0.00 H new ATOM 0 HD23 LEU B 15 9.006 7.434 3.404 1.00 0.00 H new ATOM 197 N ILE B 16 5.738 6.136 -1.172 1.00 0.00 N ATOM 198 CA ILE B 16 4.586 6.142 -2.067 1.00 0.00 C ATOM 199 C ILE B 16 3.902 4.773 -2.036 1.00 0.00 C ATOM 200 O ILE B 16 2.683 4.699 -1.861 1.00 0.00 O ATOM 201 CB ILE B 16 5.037 6.576 -3.484 1.00 0.00 C ATOM 202 CG1 ILE B 16 5.544 8.039 -3.522 1.00 0.00 C ATOM 203 CG2 ILE B 16 3.948 6.364 -4.547 1.00 0.00 C ATOM 204 CD1 ILE B 16 4.528 9.120 -3.132 1.00 0.00 C ATOM 0 H ILE B 16 6.611 6.367 -1.646 1.00 0.00 H new ATOM 0 HA ILE B 16 3.842 6.867 -1.737 1.00 0.00 H new ATOM 0 HB ILE B 16 5.873 5.922 -3.731 1.00 0.00 H new ATOM 0 HG12 ILE B 16 6.403 8.121 -2.856 1.00 0.00 H new ATOM 0 HG13 ILE B 16 5.900 8.252 -4.530 1.00 0.00 H new ATOM 0 HG21 ILE B 16 4.321 6.686 -5.519 1.00 0.00 H new ATOM 0 HG22 ILE B 16 3.684 5.307 -4.591 1.00 0.00 H new ATOM 0 HG23 ILE B 16 3.066 6.948 -4.286 1.00 0.00 H new ATOM 0 HD11 ILE B 16 4.998 10.101 -3.197 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.676 9.080 -3.811 1.00 0.00 H new ATOM 0 HD13 ILE B 16 4.187 8.947 -2.111 1.00 0.00 H new ATOM 216 N ARG B 17 4.654 3.674 -2.185 1.00 0.00 N ATOM 217 CA ARG B 17 4.042 2.344 -2.154 1.00 0.00 C ATOM 218 C ARG B 17 3.399 2.052 -0.803 1.00 0.00 C ATOM 219 O ARG B 17 2.258 1.611 -0.783 1.00 0.00 O ATOM 220 CB ARG B 17 5.008 1.250 -2.644 1.00 0.00 C ATOM 221 CG ARG B 17 6.211 1.032 -1.715 1.00 0.00 C ATOM 222 CD ARG B 17 7.334 0.185 -2.325 1.00 0.00 C ATOM 223 NE ARG B 17 6.884 -1.183 -2.615 1.00 0.00 N ATOM 224 CZ ARG B 17 7.585 -2.311 -2.482 1.00 0.00 C ATOM 225 NH1 ARG B 17 8.877 -2.286 -2.164 1.00 0.00 N ATOM 226 NH2 ARG B 17 6.969 -3.474 -2.652 1.00 0.00 N ATOM 0 H ARG B 17 5.664 3.679 -2.325 1.00 0.00 H new ATOM 0 HA ARG B 17 3.222 2.336 -2.873 1.00 0.00 H new ATOM 0 HB2 ARG B 17 4.461 0.312 -2.743 1.00 0.00 H new ATOM 0 HB3 ARG B 17 5.370 1.515 -3.637 1.00 0.00 H new ATOM 0 HG2 ARG B 17 6.617 2.003 -1.432 1.00 0.00 H new ATOM 0 HG3 ARG B 17 5.866 0.552 -0.799 1.00 0.00 H new ATOM 0 HD2 ARG B 17 7.687 0.655 -3.243 1.00 0.00 H new ATOM 0 HD3 ARG B 17 8.180 0.152 -1.638 1.00 0.00 H new ATOM 0 HE ARG B 17 5.928 -1.282 -2.957 1.00 0.00 H new ATOM 0 HH11 ARG B 17 9.349 -1.394 -2.017 1.00 0.00 H new ATOM 0 HH12 ARG B 17 9.395 -3.159 -2.067 1.00 0.00 H new ATOM 0 HH21 ARG B 17 5.975 -3.496 -2.881 1.00 0.00 H new ATOM 0 HH22 ARG B 17 7.489 -4.346 -2.554 1.00 0.00 H new ATOM 240 N PHE B 18 4.059 2.389 0.303 1.00 0.00 N ATOM 241 CA PHE B 18 3.532 2.165 1.646 1.00 0.00 C ATOM 242 C PHE B 18 2.232 2.949 1.868 1.00 0.00 C ATOM 243 O PHE B 18 1.340 2.488 2.576 1.00 0.00 O ATOM 244 CB PHE B 18 4.632 2.586 2.628 1.00 0.00 C ATOM 245 CG PHE B 18 4.294 2.561 4.103 1.00 0.00 C ATOM 246 CD1 PHE B 18 3.733 3.695 4.721 1.00 0.00 C ATOM 247 CD2 PHE B 18 4.663 1.453 4.886 1.00 0.00 C ATOM 248 CE1 PHE B 18 3.559 3.726 6.114 1.00 0.00 C ATOM 249 CE2 PHE B 18 4.498 1.486 6.279 1.00 0.00 C ATOM 250 CZ PHE B 18 3.959 2.627 6.893 1.00 0.00 C ATOM 0 H PHE B 18 4.980 2.828 0.292 1.00 0.00 H new ATOM 0 HA PHE B 18 3.274 1.117 1.797 1.00 0.00 H new ATOM 0 HB2 PHE B 18 5.493 1.937 2.468 1.00 0.00 H new ATOM 0 HB3 PHE B 18 4.944 3.598 2.371 1.00 0.00 H new ATOM 0 HD1 PHE B 18 3.436 4.543 4.122 1.00 0.00 H new ATOM 0 HD2 PHE B 18 5.075 0.573 4.414 1.00 0.00 H new ATOM 0 HE1 PHE B 18 3.119 4.592 6.585 1.00 0.00 H new ATOM 0 HE2 PHE B 18 4.785 0.634 6.878 1.00 0.00 H new ATOM 0 HZ PHE B 18 3.851 2.661 7.967 1.00 0.00 H new ATOM 260 N TYR B 19 2.107 4.138 1.274 1.00 0.00 N ATOM 261 CA TYR B 19 0.912 4.960 1.434 1.00 0.00 C ATOM 262 C TYR B 19 -0.245 4.401 0.613 1.00 0.00 C ATOM 263 O TYR B 19 -1.383 4.322 1.081 1.00 0.00 O ATOM 264 CB TYR B 19 1.213 6.395 0.990 1.00 0.00 C ATOM 265 CG TYR B 19 0.226 7.416 1.524 1.00 0.00 C ATOM 266 CD1 TYR B 19 -1.007 7.629 0.874 1.00 0.00 C ATOM 267 CD2 TYR B 19 0.557 8.183 2.657 1.00 0.00 C ATOM 268 CE1 TYR B 19 -1.887 8.629 1.329 1.00 0.00 C ATOM 269 CE2 TYR B 19 -0.322 9.178 3.118 1.00 0.00 C ATOM 270 CZ TYR B 19 -1.538 9.420 2.446 1.00 0.00 C ATOM 271 OH TYR B 19 -2.343 10.436 2.862 1.00 0.00 O ATOM 0 H TYR B 19 2.823 4.551 0.677 1.00 0.00 H new ATOM 0 HA TYR B 19 0.624 4.952 2.485 1.00 0.00 H new ATOM 0 HB2 TYR B 19 2.216 6.665 1.319 1.00 0.00 H new ATOM 0 HB3 TYR B 19 1.213 6.437 -0.099 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -1.278 7.022 0.023 1.00 0.00 H new ATOM 0 HD2 TYR B 19 1.489 8.006 3.173 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -2.828 8.791 0.825 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -0.065 9.760 3.991 1.00 0.00 H new ATOM 0 HH TYR B 19 -1.944 10.870 3.645 1.00 0.00 H new ATOM 281 N ASN B 20 0.055 4.068 -0.639 1.00 0.00 N ATOM 282 CA ASN B 20 -0.892 3.536 -1.607 1.00 0.00 C ATOM 283 C ASN B 20 -1.381 2.132 -1.257 1.00 0.00 C ATOM 284 O ASN B 20 -2.545 1.824 -1.497 1.00 0.00 O ATOM 285 CB ASN B 20 -0.229 3.521 -2.978 1.00 0.00 C ATOM 286 CG ASN B 20 -1.230 3.131 -4.055 1.00 0.00 C ATOM 287 OD1 ASN B 20 -2.097 3.924 -4.422 1.00 0.00 O ATOM 288 ND2 ASN B 20 -1.053 1.975 -4.667 1.00 0.00 N ATOM 0 H ASN B 20 0.997 4.165 -1.018 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.770 4.182 -1.600 1.00 0.00 H new ATOM 0 HB2 ASN B 20 0.185 4.505 -3.198 1.00 0.00 H new ATOM 0 HB3 ASN B 20 0.604 2.818 -2.977 1.00 0.00 H new ATOM 0 HD21 ASN B 20 -1.641 1.723 -5.462 1.00 0.00 H new ATOM 0 HD22 ASN B 20 -0.328 1.333 -4.345 1.00 0.00 H new ATOM 295 N ASP B 21 -0.551 1.303 -0.626 1.00 0.00 N ATOM 296 CA ASP B 21 -0.919 -0.060 -0.232 1.00 0.00 C ATOM 297 C ASP B 21 -2.088 -0.005 0.751 1.00 0.00 C ATOM 298 O ASP B 21 -3.061 -0.754 0.610 1.00 0.00 O ATOM 299 CB ASP B 21 0.282 -0.799 0.377 1.00 0.00 C ATOM 300 CG ASP B 21 1.044 -1.622 -0.662 1.00 0.00 C ATOM 301 OD1 ASP B 21 1.125 -1.215 -1.851 1.00 0.00 O ATOM 302 OD2 ASP B 21 1.363 -2.797 -0.346 1.00 0.00 O ATOM 0 H ASP B 21 0.403 1.558 -0.371 1.00 0.00 H new ATOM 0 HA ASP B 21 -1.227 -0.617 -1.117 1.00 0.00 H new ATOM 0 HB2 ASP B 21 0.959 -0.075 0.832 1.00 0.00 H new ATOM 0 HB3 ASP B 21 -0.065 -1.456 1.175 1.00 0.00 H new ATOM 307 N LEU B 22 -2.070 0.980 1.657 1.00 0.00 N ATOM 308 CA LEU B 22 -3.125 1.193 2.644 1.00 0.00 C ATOM 309 C LEU B 22 -4.415 1.608 1.924 1.00 0.00 C ATOM 310 O LEU B 22 -5.504 1.509 2.488 1.00 0.00 O ATOM 311 CB LEU B 22 -2.703 2.268 3.660 1.00 0.00 C ATOM 312 CG LEU B 22 -1.509 1.866 4.546 1.00 0.00 C ATOM 313 CD1 LEU B 22 -0.930 3.122 5.208 1.00 0.00 C ATOM 314 CD2 LEU B 22 -1.931 0.854 5.616 1.00 0.00 C ATOM 0 H LEU B 22 -1.311 1.658 1.723 1.00 0.00 H new ATOM 0 HA LEU B 22 -3.301 0.266 3.190 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.450 3.181 3.122 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.554 2.501 4.300 1.00 0.00 H new ATOM 0 HG LEU B 22 -0.751 1.394 3.921 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -0.084 2.845 5.837 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -0.597 3.818 4.438 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -1.697 3.597 5.820 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -1.068 0.589 6.226 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.702 1.294 6.249 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -2.324 -0.041 5.135 1.00 0.00 H new ATOM 326 N GLN B 23 -4.317 2.186 0.719 1.00 0.00 N ATOM 327 CA GLN B 23 -5.486 2.577 -0.052 1.00 0.00 C ATOM 328 C GLN B 23 -6.089 1.323 -0.659 1.00 0.00 C ATOM 329 O GLN B 23 -7.307 1.157 -0.582 1.00 0.00 O ATOM 330 CB GLN B 23 -5.177 3.586 -1.175 1.00 0.00 C ATOM 331 CG GLN B 23 -4.501 4.864 -0.677 1.00 0.00 C ATOM 332 CD GLN B 23 -5.261 5.478 0.486 1.00 0.00 C ATOM 333 OE1 GLN B 23 -6.492 5.543 0.466 1.00 0.00 O ATOM 334 NE2 GLN B 23 -4.575 5.835 1.554 1.00 0.00 N ATOM 0 H GLN B 23 -3.429 2.391 0.261 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.176 3.077 0.628 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.534 3.109 -1.915 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -6.105 3.849 -1.682 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -3.480 4.640 -0.368 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -4.437 5.585 -1.492 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -3.557 5.774 1.550 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -5.062 6.172 2.384 1.00 0.00 H new ATOM 343 N GLN B 24 -5.251 0.446 -1.227 1.00 0.00 N ATOM 344 CA GLN B 24 -5.692 -0.796 -1.840 1.00 0.00 C ATOM 345 C GLN B 24 -6.408 -1.674 -0.820 1.00 0.00 C ATOM 346 O GLN B 24 -7.473 -2.211 -1.121 1.00 0.00 O ATOM 347 CB GLN B 24 -4.523 -1.536 -2.494 1.00 0.00 C ATOM 348 CG GLN B 24 -5.076 -2.626 -3.425 1.00 0.00 C ATOM 349 CD GLN B 24 -4.017 -3.307 -4.278 1.00 0.00 C ATOM 350 OE1 GLN B 24 -3.915 -4.533 -4.290 1.00 0.00 O ATOM 351 NE2 GLN B 24 -3.350 -2.565 -5.141 1.00 0.00 N ATOM 0 H GLN B 24 -4.242 0.587 -1.270 1.00 0.00 H new ATOM 0 HA GLN B 24 -6.403 -0.552 -2.629 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -3.904 -0.838 -3.058 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -3.886 -1.982 -1.730 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -5.583 -3.380 -2.823 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -5.826 -2.183 -4.080 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -3.444 -1.550 -5.120 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -2.741 -3.007 -5.829 1.00 0.00 H new ATOM 360 N TYR B 25 -5.939 -1.661 0.427 1.00 0.00 N ATOM 361 CA TYR B 25 -6.539 -2.441 1.505 1.00 0.00 C ATOM 362 C TYR B 25 -7.973 -1.994 1.806 1.00 0.00 C ATOM 363 O TYR B 25 -8.765 -2.763 2.353 1.00 0.00 O ATOM 364 CB TYR B 25 -5.640 -2.389 2.743 1.00 0.00 C ATOM 365 CG TYR B 25 -6.034 -3.433 3.763 1.00 0.00 C ATOM 366 CD1 TYR B 25 -5.890 -4.798 3.452 1.00 0.00 C ATOM 367 CD2 TYR B 25 -6.596 -3.050 4.993 1.00 0.00 C ATOM 368 CE1 TYR B 25 -6.307 -5.780 4.363 1.00 0.00 C ATOM 369 CE2 TYR B 25 -7.008 -4.029 5.913 1.00 0.00 C ATOM 370 CZ TYR B 25 -6.854 -5.396 5.605 1.00 0.00 C ATOM 371 OH TYR B 25 -7.244 -6.336 6.504 1.00 0.00 O ATOM 0 H TYR B 25 -5.132 -1.109 0.717 1.00 0.00 H new ATOM 0 HA TYR B 25 -6.614 -3.480 1.183 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -4.603 -2.543 2.446 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -5.699 -1.399 3.194 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -5.456 -5.091 2.507 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -6.711 -2.003 5.231 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -6.209 -6.826 4.114 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -7.443 -3.734 6.857 1.00 0.00 H new ATOM 0 HH TYR B 25 -7.597 -5.896 7.305 1.00 0.00 H new ATOM 381 N LEU B 26 -8.363 -0.791 1.376 1.00 0.00 N ATOM 382 CA LEU B 26 -9.710 -0.263 1.559 1.00 0.00 C ATOM 383 C LEU B 26 -10.502 -0.320 0.254 1.00 0.00 C ATOM 384 O LEU B 26 -11.730 -0.437 0.249 1.00 0.00 O ATOM 385 CB LEU B 26 -9.676 1.153 2.149 1.00 0.00 C ATOM 386 CG LEU B 26 -8.999 1.215 3.531 1.00 0.00 C ATOM 387 CD1 LEU B 26 -8.887 2.674 3.982 1.00 0.00 C ATOM 388 CD2 LEU B 26 -9.744 0.394 4.586 1.00 0.00 C ATOM 0 H LEU B 26 -7.740 -0.150 0.884 1.00 0.00 H new ATOM 0 HA LEU B 26 -10.227 -0.897 2.279 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -9.147 1.814 1.462 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -10.695 1.530 2.233 1.00 0.00 H new ATOM 0 HG LEU B 26 -8.006 0.777 3.430 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -8.408 2.717 4.960 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -8.291 3.233 3.261 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -9.883 3.112 4.046 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.225 0.472 5.541 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -10.760 0.775 4.693 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -9.779 -0.651 4.276 1.00 0.00 H new ATOM 400 N ASN B 27 -9.792 -0.509 -0.843 1.00 0.00 N ATOM 401 CA ASN B 27 -10.310 -0.592 -2.190 1.00 0.00 C ATOM 402 C ASN B 27 -10.557 -1.997 -2.696 1.00 0.00 C ATOM 403 O ASN B 27 -11.317 -2.190 -3.640 1.00 0.00 O ATOM 404 CB ASN B 27 -9.302 0.100 -3.103 1.00 0.00 C ATOM 405 CG ASN B 27 -9.941 0.726 -4.315 1.00 0.00 C ATOM 406 OD1 ASN B 27 -11.112 0.534 -4.630 1.00 0.00 O ATOM 407 ND2 ASN B 27 -9.215 1.646 -4.907 1.00 0.00 N ATOM 0 H ASN B 27 -8.778 -0.615 -0.812 1.00 0.00 H new ATOM 0 HA ASN B 27 -11.290 -0.114 -2.189 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -8.776 0.869 -2.538 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -8.555 -0.625 -3.426 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -9.622 2.220 -5.646 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -8.244 1.787 -4.628 1.00 0.00 H new ATOM 414 N VAL B 28 -10.068 -2.995 -1.981 1.00 0.00 N ATOM 415 CA VAL B 28 -10.231 -4.396 -2.333 1.00 0.00 C ATOM 416 C VAL B 28 -10.990 -5.145 -1.255 1.00 0.00 C ATOM 417 O VAL B 28 -11.538 -6.210 -1.523 1.00 0.00 O ATOM 418 CB VAL B 28 -8.841 -4.990 -2.666 1.00 0.00 C ATOM 419 CG1 VAL B 28 -8.869 -6.480 -3.040 1.00 0.00 C ATOM 420 CG2 VAL B 28 -8.197 -4.234 -3.842 1.00 0.00 C ATOM 0 H VAL B 28 -9.536 -2.852 -1.123 1.00 0.00 H new ATOM 0 HA VAL B 28 -10.848 -4.500 -3.226 1.00 0.00 H new ATOM 0 HB VAL B 28 -8.264 -4.880 -1.748 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -7.857 -6.819 -3.259 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -9.273 -7.056 -2.208 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -9.497 -6.623 -3.919 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -7.221 -4.666 -4.061 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -8.836 -4.316 -4.721 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -8.078 -3.183 -3.577 1.00 0.00 H new ATOM 430 N VAL B 29 -11.125 -4.545 -0.075 1.00 0.00 N ATOM 431 CA VAL B 29 -11.824 -5.202 1.021 1.00 0.00 C ATOM 432 C VAL B 29 -13.167 -4.526 1.224 1.00 0.00 C ATOM 433 O VAL B 29 -14.219 -5.129 1.014 1.00 0.00 O ATOM 434 CB VAL B 29 -10.918 -5.289 2.265 1.00 0.00 C ATOM 435 CG1 VAL B 29 -11.582 -6.118 3.369 1.00 0.00 C ATOM 436 CG2 VAL B 29 -9.560 -5.930 1.940 1.00 0.00 C ATOM 0 H VAL B 29 -10.764 -3.616 0.143 1.00 0.00 H new ATOM 0 HA VAL B 29 -12.050 -6.242 0.788 1.00 0.00 H new ATOM 0 HB VAL B 29 -10.762 -4.265 2.603 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -10.923 -6.164 4.236 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -12.526 -5.653 3.655 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -11.771 -7.127 3.003 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -8.952 -5.972 2.844 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -9.716 -6.940 1.560 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -9.047 -5.333 1.185 1.00 0.00 H new ATOM 446 N THR B 30 -13.157 -3.225 1.493 1.00 0.00 N ATOM 447 CA THR B 30 -14.412 -2.510 1.713 1.00 0.00 C ATOM 448 C THR B 30 -15.224 -2.453 0.418 1.00 0.00 C ATOM 449 O THR B 30 -16.441 -2.636 0.458 1.00 0.00 O ATOM 450 CB THR B 30 -14.225 -1.130 2.376 1.00 0.00 C ATOM 451 OG1 THR B 30 -12.869 -0.786 2.550 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.863 -1.037 3.763 1.00 0.00 C ATOM 0 H THR B 30 -12.315 -2.653 1.563 1.00 0.00 H new ATOM 0 HA THR B 30 -14.989 -3.079 2.442 1.00 0.00 H new ATOM 0 HB THR B 30 -14.715 -0.448 1.681 1.00 0.00 H new ATOM 0 HG1 THR B 30 -12.551 -0.299 1.761 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.696 -0.042 4.174 1.00 0.00 H new ATOM 0 HG22 THR B 30 -15.934 -1.222 3.684 1.00 0.00 H new ATOM 0 HG23 THR B 30 -14.414 -1.781 4.421 1.00 0.00 H new ATOM 460 N ARG B 31 -14.574 -2.346 -0.746 1.00 0.00 N ATOM 461 CA ARG B 31 -15.272 -2.302 -2.039 1.00 0.00 C ATOM 462 C ARG B 31 -15.904 -3.656 -2.385 1.00 0.00 C ATOM 463 O ARG B 31 -16.698 -3.734 -3.323 1.00 0.00 O ATOM 464 CB ARG B 31 -14.270 -1.886 -3.127 1.00 0.00 C ATOM 465 CG ARG B 31 -14.852 -1.297 -4.422 1.00 0.00 C ATOM 466 CD ARG B 31 -15.350 0.145 -4.254 1.00 0.00 C ATOM 467 NE ARG B 31 -15.569 0.773 -5.568 1.00 0.00 N ATOM 468 CZ ARG B 31 -16.718 1.202 -6.101 1.00 0.00 C ATOM 469 NH1 ARG B 31 -17.858 1.164 -5.416 1.00 0.00 N ATOM 470 NH2 ARG B 31 -16.738 1.664 -7.344 1.00 0.00 N ATOM 0 H ARG B 31 -13.558 -2.288 -0.821 1.00 0.00 H new ATOM 0 HA ARG B 31 -16.082 -1.575 -1.978 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -13.588 -1.152 -2.697 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -13.673 -2.759 -3.390 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -14.090 -1.324 -5.201 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -15.677 -1.923 -4.761 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -16.278 0.151 -3.683 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -14.622 0.723 -3.685 1.00 0.00 H new ATOM 0 HE ARG B 31 -14.738 0.897 -6.146 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -17.868 0.802 -4.463 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -18.722 1.497 -5.844 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -15.878 1.692 -7.892 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -17.613 1.992 -7.752 1.00 0.00 H new ATOM 484 N HIS B 32 -15.558 -4.708 -1.637 1.00 0.00 N ATOM 485 CA HIS B 32 -16.044 -6.068 -1.812 1.00 0.00 C ATOM 486 C HIS B 32 -16.920 -6.535 -0.641 1.00 0.00 C ATOM 487 O HIS B 32 -17.313 -7.703 -0.604 1.00 0.00 O ATOM 488 CB HIS B 32 -14.871 -7.021 -2.097 1.00 0.00 C ATOM 489 CG HIS B 32 -15.235 -7.995 -3.185 1.00 0.00 C ATOM 490 ND1 HIS B 32 -16.033 -9.108 -3.052 1.00 0.00 N ATOM 491 CD2 HIS B 32 -15.038 -7.783 -4.521 1.00 0.00 C ATOM 492 CE1 HIS B 32 -16.310 -9.565 -4.282 1.00 0.00 C ATOM 493 NE2 HIS B 32 -15.748 -8.769 -5.213 1.00 0.00 N ATOM 0 H HIS B 32 -14.902 -4.625 -0.860 1.00 0.00 H new ATOM 0 HA HIS B 32 -16.700 -6.082 -2.682 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -13.993 -6.448 -2.393 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -14.606 -7.563 -1.189 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -14.442 -6.997 -4.962 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -16.899 -10.445 -4.496 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -15.825 -8.867 -6.225 1.00 0.00 H new ATOM 501 N ARG B 33 -17.212 -5.668 0.340 1.00 0.00 N ATOM 502 CA ARG B 33 -18.047 -6.011 1.491 1.00 0.00 C ATOM 503 C ARG B 33 -19.026 -4.887 1.799 1.00 0.00 C ATOM 504 O ARG B 33 -20.211 -5.160 2.007 1.00 0.00 O ATOM 505 CB ARG B 33 -17.181 -6.409 2.703 1.00 0.00 C ATOM 506 CG ARG B 33 -18.009 -7.086 3.809 1.00 0.00 C ATOM 507 CD ARG B 33 -18.528 -8.481 3.424 1.00 0.00 C ATOM 508 NE ARG B 33 -19.709 -8.854 4.214 1.00 0.00 N ATOM 509 CZ ARG B 33 -19.705 -9.469 5.397 1.00 0.00 C ATOM 510 NH1 ARG B 33 -18.569 -9.815 5.982 1.00 0.00 N ATOM 511 NH2 ARG B 33 -20.843 -9.750 6.016 1.00 0.00 N ATOM 0 H ARG B 33 -16.872 -4.706 0.353 1.00 0.00 H new ATOM 0 HA ARG B 33 -18.647 -6.887 1.244 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -16.391 -7.085 2.377 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -16.694 -5.521 3.107 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -17.399 -7.170 4.708 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -18.857 -6.448 4.058 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -18.779 -8.497 2.363 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -17.740 -9.218 3.576 1.00 0.00 H new ATOM 0 HE ARG B 33 -20.620 -8.620 3.819 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -17.679 -9.612 5.528 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -18.584 -10.285 6.887 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -21.733 -9.495 5.588 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -20.829 -10.221 6.921 1.00 0.00 H new ATOM 525 N TYR B 34 -18.526 -3.670 2.027 1.00 0.00 N ATOM 526 CA TYR B 34 -19.382 -2.524 2.295 1.00 0.00 C ATOM 527 C TYR B 34 -19.935 -2.046 0.950 1.00 0.00 C ATOM 528 O TYR B 34 -21.093 -1.659 0.842 1.00 0.00 O ATOM 529 CB TYR B 34 -18.575 -1.425 2.993 1.00 0.00 C ATOM 530 CG TYR B 34 -19.335 -0.139 3.255 1.00 0.00 C ATOM 531 CD1 TYR B 34 -20.545 -0.156 3.977 1.00 0.00 C ATOM 532 CD2 TYR B 34 -18.825 1.085 2.780 1.00 0.00 C ATOM 533 CE1 TYR B 34 -21.249 1.040 4.203 1.00 0.00 C ATOM 534 CE2 TYR B 34 -19.514 2.285 3.024 1.00 0.00 C ATOM 535 CZ TYR B 34 -20.732 2.265 3.733 1.00 0.00 C ATOM 536 OH TYR B 34 -21.412 3.419 3.958 1.00 0.00 O ATOM 0 H TYR B 34 -17.528 -3.458 2.030 1.00 0.00 H new ATOM 0 HA TYR B 34 -20.206 -2.789 2.958 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -18.208 -1.813 3.944 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -17.701 -1.195 2.384 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -20.932 -1.090 4.358 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -17.899 1.101 2.225 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -22.187 1.020 4.737 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -19.111 3.222 2.669 1.00 0.00 H new ATOM 0 HH TYR B 34 -20.918 4.171 3.570 1.00 0.00 H new