USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=5 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 X(o=0,f=0) USER MOD Single : B 24 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= -0.0477 X(o=-0.048,f=-0.24) USER MOD Single : B 30 THR OG1 : rot 75:sc= 1.31 USER MOD Single : B 32 HIS : no HE2:sc= 0.00381 X(o=0.0038,f=-0.042) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N VAL B 12 10.690 8.784 -4.079 1.00 0.00 N ATOM 136 CA VAL B 12 9.288 9.118 -3.852 1.00 0.00 C ATOM 137 C VAL B 12 8.418 7.892 -4.157 1.00 0.00 C ATOM 138 O VAL B 12 7.479 7.613 -3.421 1.00 0.00 O ATOM 139 CB VAL B 12 8.905 10.348 -4.710 1.00 0.00 C ATOM 140 CG1 VAL B 12 7.479 10.830 -4.409 1.00 0.00 C ATOM 141 CG2 VAL B 12 9.865 11.531 -4.486 1.00 0.00 C ATOM 0 HA VAL B 12 9.120 9.386 -2.809 1.00 0.00 H new ATOM 0 HB VAL B 12 8.972 10.015 -5.746 1.00 0.00 H new ATOM 0 HG11 VAL B 12 7.248 11.695 -5.031 1.00 0.00 H new ATOM 0 HG12 VAL B 12 6.771 10.029 -4.624 1.00 0.00 H new ATOM 0 HG13 VAL B 12 7.403 11.109 -3.358 1.00 0.00 H new ATOM 0 HG21 VAL B 12 9.558 12.372 -5.108 1.00 0.00 H new ATOM 0 HG22 VAL B 12 9.839 11.827 -3.437 1.00 0.00 H new ATOM 0 HG23 VAL B 12 10.879 11.233 -4.754 1.00 0.00 H new ATOM 151 N GLU B 13 8.815 7.087 -5.146 1.00 0.00 N ATOM 152 CA GLU B 13 8.130 5.874 -5.581 1.00 0.00 C ATOM 153 C GLU B 13 7.905 4.902 -4.416 1.00 0.00 C ATOM 154 O GLU B 13 6.889 4.216 -4.353 1.00 0.00 O ATOM 155 CB GLU B 13 9.008 5.215 -6.661 1.00 0.00 C ATOM 156 CG GLU B 13 8.940 5.924 -8.026 1.00 0.00 C ATOM 157 CD GLU B 13 7.662 5.617 -8.815 1.00 0.00 C ATOM 158 OE1 GLU B 13 6.777 4.914 -8.287 1.00 0.00 O ATOM 159 OE2 GLU B 13 7.701 5.721 -10.063 1.00 0.00 O ATOM 0 H GLU B 13 9.659 7.274 -5.687 1.00 0.00 H new ATOM 0 HA GLU B 13 7.146 6.128 -5.974 1.00 0.00 H new ATOM 0 HB2 GLU B 13 10.043 5.202 -6.319 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.700 4.177 -6.784 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.011 7.001 -7.871 1.00 0.00 H new ATOM 0 HG3 GLU B 13 9.804 5.630 -8.622 1.00 0.00 H new ATOM 166 N ASP B 14 8.902 4.757 -3.540 1.00 0.00 N ATOM 167 CA ASP B 14 8.829 3.872 -2.381 1.00 0.00 C ATOM 168 C ASP B 14 7.829 4.384 -1.344 1.00 0.00 C ATOM 169 O ASP B 14 7.086 3.600 -0.750 1.00 0.00 O ATOM 170 CB ASP B 14 10.217 3.761 -1.766 1.00 0.00 C ATOM 171 CG ASP B 14 10.180 2.947 -0.486 1.00 0.00 C ATOM 172 OD1 ASP B 14 10.161 1.701 -0.603 1.00 0.00 O ATOM 173 OD2 ASP B 14 10.388 3.566 0.577 1.00 0.00 O ATOM 0 H ASP B 14 9.788 5.256 -3.618 1.00 0.00 H new ATOM 0 HA ASP B 14 8.481 2.892 -2.707 1.00 0.00 H new ATOM 0 HB2 ASP B 14 10.898 3.295 -2.478 1.00 0.00 H new ATOM 0 HB3 ASP B 14 10.607 4.757 -1.557 1.00 0.00 H new ATOM 178 N LEU B 15 7.824 5.702 -1.139 1.00 0.00 N ATOM 179 CA LEU B 15 6.949 6.404 -0.209 1.00 0.00 C ATOM 180 C LEU B 15 5.504 6.234 -0.657 1.00 0.00 C ATOM 181 O LEU B 15 4.642 5.875 0.150 1.00 0.00 O ATOM 182 CB LEU B 15 7.329 7.902 -0.155 1.00 0.00 C ATOM 183 CG LEU B 15 7.727 8.412 1.238 1.00 0.00 C ATOM 184 CD1 LEU B 15 6.585 8.322 2.251 1.00 0.00 C ATOM 185 CD2 LEU B 15 8.940 7.645 1.768 1.00 0.00 C ATOM 0 H LEU B 15 8.455 6.330 -1.637 1.00 0.00 H new ATOM 0 HA LEU B 15 7.064 5.986 0.791 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.157 8.078 -0.842 1.00 0.00 H new ATOM 0 HB3 LEU B 15 6.485 8.490 -0.515 1.00 0.00 H new ATOM 0 HG LEU B 15 7.979 9.466 1.118 1.00 0.00 H new ATOM 0 HD11 LEU B 15 6.925 8.696 3.217 1.00 0.00 H new ATOM 0 HD12 LEU B 15 5.744 8.922 1.905 1.00 0.00 H new ATOM 0 HD13 LEU B 15 6.271 7.283 2.354 1.00 0.00 H new ATOM 0 HD21 LEU B 15 9.206 8.022 2.756 1.00 0.00 H new ATOM 0 HD22 LEU B 15 8.698 6.584 1.837 1.00 0.00 H new ATOM 0 HD23 LEU B 15 9.782 7.782 1.089 1.00 0.00 H new ATOM 197 N ILE B 16 5.257 6.478 -1.946 1.00 0.00 N ATOM 198 CA ILE B 16 3.948 6.359 -2.563 1.00 0.00 C ATOM 199 C ILE B 16 3.492 4.904 -2.452 1.00 0.00 C ATOM 200 O ILE B 16 2.384 4.686 -1.974 1.00 0.00 O ATOM 201 CB ILE B 16 3.981 6.886 -4.016 1.00 0.00 C ATOM 202 CG1 ILE B 16 4.282 8.403 -4.094 1.00 0.00 C ATOM 203 CG2 ILE B 16 2.663 6.582 -4.744 1.00 0.00 C ATOM 204 CD1 ILE B 16 3.213 9.330 -3.501 1.00 0.00 C ATOM 0 H ILE B 16 5.984 6.770 -2.599 1.00 0.00 H new ATOM 0 HA ILE B 16 3.216 6.979 -2.045 1.00 0.00 H new ATOM 0 HB ILE B 16 4.797 6.361 -4.511 1.00 0.00 H new ATOM 0 HG12 ILE B 16 5.225 8.593 -3.582 1.00 0.00 H new ATOM 0 HG13 ILE B 16 4.428 8.671 -5.140 1.00 0.00 H new ATOM 0 HG21 ILE B 16 2.714 6.964 -5.764 1.00 0.00 H new ATOM 0 HG22 ILE B 16 2.501 5.504 -4.768 1.00 0.00 H new ATOM 0 HG23 ILE B 16 1.838 7.062 -4.218 1.00 0.00 H new ATOM 0 HD11 ILE B 16 3.529 10.367 -3.611 1.00 0.00 H new ATOM 0 HD12 ILE B 16 2.270 9.181 -4.027 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.079 9.102 -2.444 1.00 0.00 H new ATOM 216 N ARG B 17 4.337 3.912 -2.767 1.00 0.00 N ATOM 217 CA ARG B 17 3.941 2.503 -2.661 1.00 0.00 C ATOM 218 C ARG B 17 3.507 2.146 -1.248 1.00 0.00 C ATOM 219 O ARG B 17 2.509 1.438 -1.082 1.00 0.00 O ATOM 220 CB ARG B 17 5.092 1.581 -3.089 1.00 0.00 C ATOM 221 CG ARG B 17 5.171 1.391 -4.605 1.00 0.00 C ATOM 222 CD ARG B 17 6.484 0.723 -5.029 1.00 0.00 C ATOM 223 NE ARG B 17 6.703 -0.592 -4.385 1.00 0.00 N ATOM 224 CZ ARG B 17 7.248 -1.679 -4.946 1.00 0.00 C ATOM 225 NH1 ARG B 17 7.721 -1.643 -6.187 1.00 0.00 N ATOM 226 NH2 ARG B 17 7.325 -2.810 -4.253 1.00 0.00 N ATOM 0 H ARG B 17 5.292 4.059 -3.095 1.00 0.00 H new ATOM 0 HA ARG B 17 3.092 2.358 -3.330 1.00 0.00 H new ATOM 0 HB2 ARG B 17 6.035 1.995 -2.730 1.00 0.00 H new ATOM 0 HB3 ARG B 17 4.968 0.609 -2.612 1.00 0.00 H new ATOM 0 HG2 ARG B 17 4.330 0.783 -4.939 1.00 0.00 H new ATOM 0 HG3 ARG B 17 5.080 2.359 -5.098 1.00 0.00 H new ATOM 0 HD2 ARG B 17 6.486 0.595 -6.111 1.00 0.00 H new ATOM 0 HD3 ARG B 17 7.316 1.383 -4.784 1.00 0.00 H new ATOM 0 HE ARG B 17 6.408 -0.679 -3.412 1.00 0.00 H new ATOM 0 HH11 ARG B 17 7.672 -0.779 -6.727 1.00 0.00 H new ATOM 0 HH12 ARG B 17 8.133 -2.480 -6.600 1.00 0.00 H new ATOM 0 HH21 ARG B 17 6.970 -2.848 -3.298 1.00 0.00 H new ATOM 0 HH22 ARG B 17 7.739 -3.640 -4.676 1.00 0.00 H new ATOM 240 N PHE B 18 4.253 2.607 -0.243 1.00 0.00 N ATOM 241 CA PHE B 18 3.920 2.328 1.143 1.00 0.00 C ATOM 242 C PHE B 18 2.597 3.002 1.525 1.00 0.00 C ATOM 243 O PHE B 18 1.885 2.487 2.386 1.00 0.00 O ATOM 244 CB PHE B 18 5.073 2.769 2.057 1.00 0.00 C ATOM 245 CG PHE B 18 4.942 2.235 3.470 1.00 0.00 C ATOM 246 CD1 PHE B 18 5.386 0.933 3.756 1.00 0.00 C ATOM 247 CD2 PHE B 18 4.329 2.994 4.484 1.00 0.00 C ATOM 248 CE1 PHE B 18 5.229 0.393 5.042 1.00 0.00 C ATOM 249 CE2 PHE B 18 4.160 2.450 5.769 1.00 0.00 C ATOM 250 CZ PHE B 18 4.607 1.148 6.050 1.00 0.00 C ATOM 0 H PHE B 18 5.091 3.175 -0.369 1.00 0.00 H new ATOM 0 HA PHE B 18 3.783 1.254 1.272 1.00 0.00 H new ATOM 0 HB2 PHE B 18 6.017 2.430 1.632 1.00 0.00 H new ATOM 0 HB3 PHE B 18 5.110 3.858 2.087 1.00 0.00 H new ATOM 0 HD1 PHE B 18 5.852 0.343 2.980 1.00 0.00 H new ATOM 0 HD2 PHE B 18 3.988 3.997 4.274 1.00 0.00 H new ATOM 0 HE1 PHE B 18 5.587 -0.603 5.257 1.00 0.00 H new ATOM 0 HE2 PHE B 18 3.685 3.035 6.543 1.00 0.00 H new ATOM 0 HZ PHE B 18 4.473 0.730 7.037 1.00 0.00 H new ATOM 260 N TYR B 19 2.253 4.143 0.915 1.00 0.00 N ATOM 261 CA TYR B 19 1.005 4.834 1.230 1.00 0.00 C ATOM 262 C TYR B 19 -0.157 4.130 0.533 1.00 0.00 C ATOM 263 O TYR B 19 -1.188 3.848 1.140 1.00 0.00 O ATOM 264 CB TYR B 19 1.069 6.325 0.843 1.00 0.00 C ATOM 265 CG TYR B 19 0.345 7.192 1.855 1.00 0.00 C ATOM 266 CD1 TYR B 19 -1.000 6.928 2.178 1.00 0.00 C ATOM 267 CD2 TYR B 19 1.048 8.175 2.576 1.00 0.00 C ATOM 268 CE1 TYR B 19 -1.608 7.559 3.273 1.00 0.00 C ATOM 269 CE2 TYR B 19 0.434 8.838 3.652 1.00 0.00 C ATOM 270 CZ TYR B 19 -0.882 8.499 4.032 1.00 0.00 C ATOM 271 OH TYR B 19 -1.416 9.015 5.173 1.00 0.00 O ATOM 0 H TYR B 19 2.822 4.603 0.204 1.00 0.00 H new ATOM 0 HA TYR B 19 0.848 4.795 2.308 1.00 0.00 H new ATOM 0 HB2 TYR B 19 2.110 6.639 0.771 1.00 0.00 H new ATOM 0 HB3 TYR B 19 0.625 6.466 -0.142 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -1.568 6.233 1.577 1.00 0.00 H new ATOM 0 HD2 TYR B 19 2.063 8.421 2.301 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -2.630 7.325 3.534 1.00 0.00 H new ATOM 0 HE2 TYR B 19 0.969 9.607 4.188 1.00 0.00 H new ATOM 0 HH TYR B 19 -0.783 9.647 5.574 1.00 0.00 H new ATOM 281 N ASN B 20 0.032 3.815 -0.746 1.00 0.00 N ATOM 282 CA ASN B 20 -0.917 3.149 -1.619 1.00 0.00 C ATOM 283 C ASN B 20 -1.419 1.837 -1.016 1.00 0.00 C ATOM 284 O ASN B 20 -2.588 1.509 -1.193 1.00 0.00 O ATOM 285 CB ASN B 20 -0.224 2.914 -2.964 1.00 0.00 C ATOM 286 CG ASN B 20 -1.153 2.321 -4.010 1.00 0.00 C ATOM 287 OD1 ASN B 20 -1.790 3.063 -4.753 1.00 0.00 O ATOM 288 ND2 ASN B 20 -1.113 1.018 -4.215 1.00 0.00 N ATOM 0 H ASN B 20 0.906 4.033 -1.224 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.799 3.776 -1.752 1.00 0.00 H new ATOM 0 HB2 ASN B 20 0.174 3.859 -3.332 1.00 0.00 H new ATOM 0 HB3 ASN B 20 0.625 2.246 -2.818 1.00 0.00 H new ATOM 0 HD21 ASN B 20 -1.617 0.610 -5.002 1.00 0.00 H new ATOM 0 HD22 ASN B 20 -0.578 0.419 -3.586 1.00 0.00 H new ATOM 295 N ASP B 21 -0.602 1.143 -0.216 1.00 0.00 N ATOM 296 CA ASP B 21 -0.992 -0.117 0.419 1.00 0.00 C ATOM 297 C ASP B 21 -2.168 0.060 1.378 1.00 0.00 C ATOM 298 O ASP B 21 -3.099 -0.754 1.386 1.00 0.00 O ATOM 299 CB ASP B 21 0.192 -0.749 1.160 1.00 0.00 C ATOM 300 CG ASP B 21 -0.197 -2.138 1.667 1.00 0.00 C ATOM 301 OD1 ASP B 21 -0.561 -2.975 0.807 1.00 0.00 O ATOM 302 OD2 ASP B 21 -0.260 -2.378 2.891 1.00 0.00 O ATOM 0 H ASP B 21 0.348 1.440 0.008 1.00 0.00 H new ATOM 0 HA ASP B 21 -1.310 -0.784 -0.382 1.00 0.00 H new ATOM 0 HB2 ASP B 21 1.052 -0.822 0.495 1.00 0.00 H new ATOM 0 HB3 ASP B 21 0.489 -0.116 1.996 1.00 0.00 H new ATOM 307 N LEU B 22 -2.154 1.168 2.125 1.00 0.00 N ATOM 308 CA LEU B 22 -3.185 1.534 3.091 1.00 0.00 C ATOM 309 C LEU B 22 -4.505 1.796 2.370 1.00 0.00 C ATOM 310 O LEU B 22 -5.572 1.631 2.960 1.00 0.00 O ATOM 311 CB LEU B 22 -2.784 2.808 3.858 1.00 0.00 C ATOM 312 CG LEU B 22 -1.480 2.692 4.669 1.00 0.00 C ATOM 313 CD1 LEU B 22 -1.018 4.087 5.101 1.00 0.00 C ATOM 314 CD2 LEU B 22 -1.663 1.804 5.904 1.00 0.00 C ATOM 0 H LEU B 22 -1.401 1.853 2.070 1.00 0.00 H new ATOM 0 HA LEU B 22 -3.298 0.708 3.793 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.680 3.626 3.145 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.594 3.077 4.536 1.00 0.00 H new ATOM 0 HG LEU B 22 -0.726 2.231 4.032 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -0.095 4.003 5.675 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -0.842 4.702 4.218 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -1.788 4.550 5.718 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -0.723 1.745 6.452 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.432 2.230 6.548 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -1.964 0.804 5.592 1.00 0.00 H new ATOM 326 N GLN B 23 -4.429 2.305 1.137 1.00 0.00 N ATOM 327 CA GLN B 23 -5.590 2.603 0.315 1.00 0.00 C ATOM 328 C GLN B 23 -6.098 1.324 -0.335 1.00 0.00 C ATOM 329 O GLN B 23 -7.299 1.074 -0.312 1.00 0.00 O ATOM 330 CB GLN B 23 -5.260 3.632 -0.779 1.00 0.00 C ATOM 331 CG GLN B 23 -4.583 4.887 -0.221 1.00 0.00 C ATOM 332 CD GLN B 23 -4.642 6.053 -1.204 1.00 0.00 C ATOM 333 OE1 GLN B 23 -3.641 6.460 -1.793 1.00 0.00 O ATOM 334 NE2 GLN B 23 -5.786 6.710 -1.301 1.00 0.00 N ATOM 0 H GLN B 23 -3.543 2.522 0.681 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.357 3.028 0.962 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.608 3.171 -1.521 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -6.178 3.917 -1.294 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -5.066 5.175 0.713 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -3.542 4.663 0.014 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -6.613 6.369 -0.811 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -5.841 7.558 -1.866 1.00 0.00 H new ATOM 343 N GLN B 24 -5.198 0.473 -0.832 1.00 0.00 N ATOM 344 CA GLN B 24 -5.546 -0.775 -1.488 1.00 0.00 C ATOM 345 C GLN B 24 -6.339 -1.682 -0.553 1.00 0.00 C ATOM 346 O GLN B 24 -7.366 -2.226 -0.959 1.00 0.00 O ATOM 347 CB GLN B 24 -4.284 -1.463 -2.021 1.00 0.00 C ATOM 348 CG GLN B 24 -4.657 -2.584 -3.001 1.00 0.00 C ATOM 349 CD GLN B 24 -3.480 -3.490 -3.353 1.00 0.00 C ATOM 350 OE1 GLN B 24 -2.743 -3.950 -2.485 1.00 0.00 O ATOM 351 NE2 GLN B 24 -3.330 -3.839 -4.617 1.00 0.00 N ATOM 0 H GLN B 24 -4.193 0.640 -0.786 1.00 0.00 H new ATOM 0 HA GLN B 24 -6.191 -0.556 -2.339 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -3.647 -0.732 -2.520 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -3.708 -1.874 -1.191 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -5.454 -3.187 -2.567 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -5.053 -2.142 -3.915 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -3.948 -3.451 -5.330 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -2.596 -4.497 -4.881 1.00 0.00 H new ATOM 360 N TYR B 25 -5.942 -1.748 0.719 1.00 0.00 N ATOM 361 CA TYR B 25 -6.642 -2.573 1.707 1.00 0.00 C ATOM 362 C TYR B 25 -8.095 -2.093 1.853 1.00 0.00 C ATOM 363 O TYR B 25 -8.979 -2.886 2.167 1.00 0.00 O ATOM 364 CB TYR B 25 -5.893 -2.595 3.061 1.00 0.00 C ATOM 365 CG TYR B 25 -5.733 -3.970 3.713 1.00 0.00 C ATOM 366 CD1 TYR B 25 -6.741 -4.950 3.615 1.00 0.00 C ATOM 367 CD2 TYR B 25 -4.555 -4.282 4.423 1.00 0.00 C ATOM 368 CE1 TYR B 25 -6.554 -6.235 4.152 1.00 0.00 C ATOM 369 CE2 TYR B 25 -4.366 -5.562 4.981 1.00 0.00 C ATOM 370 CZ TYR B 25 -5.355 -6.558 4.823 1.00 0.00 C ATOM 371 OH TYR B 25 -5.150 -7.822 5.285 1.00 0.00 O ATOM 0 H TYR B 25 -5.139 -1.240 1.090 1.00 0.00 H new ATOM 0 HA TYR B 25 -6.662 -3.604 1.353 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -4.902 -2.167 2.913 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -6.421 -1.943 3.757 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -7.670 -4.710 3.120 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -3.788 -3.531 4.540 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -7.331 -6.978 4.051 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -3.463 -5.782 5.531 1.00 0.00 H new ATOM 0 HH TYR B 25 -4.274 -7.873 5.721 1.00 0.00 H new ATOM 381 N LEU B 26 -8.386 -0.818 1.575 1.00 0.00 N ATOM 382 CA LEU B 26 -9.733 -0.260 1.654 1.00 0.00 C ATOM 383 C LEU B 26 -10.438 -0.264 0.296 1.00 0.00 C ATOM 384 O LEU B 26 -11.663 -0.152 0.227 1.00 0.00 O ATOM 385 CB LEU B 26 -9.688 1.153 2.257 1.00 0.00 C ATOM 386 CG LEU B 26 -9.163 1.186 3.705 1.00 0.00 C ATOM 387 CD1 LEU B 26 -9.030 2.637 4.175 1.00 0.00 C ATOM 388 CD2 LEU B 26 -10.084 0.423 4.665 1.00 0.00 C ATOM 0 H LEU B 26 -7.682 -0.139 1.286 1.00 0.00 H new ATOM 0 HA LEU B 26 -10.321 -0.900 2.312 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -9.055 1.785 1.635 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -10.690 1.582 2.232 1.00 0.00 H new ATOM 0 HG LEU B 26 -8.189 0.697 3.713 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -8.658 2.655 5.200 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -8.332 3.167 3.527 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -10.005 3.124 4.134 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.677 0.471 5.675 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -11.077 0.873 4.652 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -10.154 -0.619 4.351 1.00 0.00 H new ATOM 400 N ASN B 27 -9.705 -0.542 -0.774 1.00 0.00 N ATOM 401 CA ASN B 27 -10.205 -0.575 -2.144 1.00 0.00 C ATOM 402 C ASN B 27 -10.410 -1.962 -2.713 1.00 0.00 C ATOM 403 O ASN B 27 -11.061 -2.099 -3.748 1.00 0.00 O ATOM 404 CB ASN B 27 -9.295 0.236 -3.075 1.00 0.00 C ATOM 405 CG ASN B 27 -10.000 1.487 -3.554 1.00 0.00 C ATOM 406 OD1 ASN B 27 -11.165 1.455 -3.953 1.00 0.00 O ATOM 407 ND2 ASN B 27 -9.354 2.624 -3.414 1.00 0.00 N ATOM 0 H ASN B 27 -8.710 -0.759 -0.711 1.00 0.00 H new ATOM 0 HA ASN B 27 -11.195 -0.123 -2.090 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -8.379 0.507 -2.551 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -9.005 -0.374 -3.930 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -9.817 3.505 -3.638 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -8.390 2.625 -3.082 1.00 0.00 H new ATOM 414 N VAL B 28 -9.973 -2.986 -1.994 1.00 0.00 N ATOM 415 CA VAL B 28 -10.112 -4.375 -2.401 1.00 0.00 C ATOM 416 C VAL B 28 -10.964 -5.142 -1.399 1.00 0.00 C ATOM 417 O VAL B 28 -11.590 -6.136 -1.766 1.00 0.00 O ATOM 418 CB VAL B 28 -8.714 -4.986 -2.656 1.00 0.00 C ATOM 419 CG1 VAL B 28 -8.774 -6.464 -3.067 1.00 0.00 C ATOM 420 CG2 VAL B 28 -7.999 -4.219 -3.783 1.00 0.00 C ATOM 0 H VAL B 28 -9.504 -2.872 -1.096 1.00 0.00 H new ATOM 0 HA VAL B 28 -10.650 -4.444 -3.347 1.00 0.00 H new ATOM 0 HB VAL B 28 -8.174 -4.908 -1.713 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -7.763 -6.837 -3.232 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -9.250 -7.043 -2.275 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -9.352 -6.563 -3.986 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -7.016 -4.657 -3.954 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -8.589 -4.282 -4.697 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -7.885 -3.174 -3.496 1.00 0.00 H new ATOM 430 N VAL B 29 -11.183 -4.571 -0.216 1.00 0.00 N ATOM 431 CA VAL B 29 -11.970 -5.230 0.812 1.00 0.00 C ATOM 432 C VAL B 29 -13.313 -4.548 0.950 1.00 0.00 C ATOM 433 O VAL B 29 -14.360 -5.152 0.713 1.00 0.00 O ATOM 434 CB VAL B 29 -11.147 -5.330 2.107 1.00 0.00 C ATOM 435 CG1 VAL B 29 -11.931 -6.049 3.207 1.00 0.00 C ATOM 436 CG2 VAL B 29 -9.836 -6.083 1.836 1.00 0.00 C ATOM 0 H VAL B 29 -10.825 -3.654 0.050 1.00 0.00 H new ATOM 0 HA VAL B 29 -12.202 -6.259 0.535 1.00 0.00 H new ATOM 0 HB VAL B 29 -10.928 -4.318 2.446 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -11.323 -6.104 4.110 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -12.848 -5.499 3.420 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -12.181 -7.057 2.876 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -9.258 -6.150 2.758 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -10.061 -7.086 1.475 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -9.258 -5.547 1.083 1.00 0.00 H new ATOM 446 N THR B 30 -13.300 -3.253 1.240 1.00 0.00 N ATOM 447 CA THR B 30 -14.549 -2.539 1.408 1.00 0.00 C ATOM 448 C THR B 30 -15.284 -2.404 0.075 1.00 0.00 C ATOM 449 O THR B 30 -16.505 -2.513 0.064 1.00 0.00 O ATOM 450 CB THR B 30 -14.378 -1.228 2.189 1.00 0.00 C ATOM 451 OG1 THR B 30 -13.043 -0.783 2.333 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.896 -1.405 3.621 1.00 0.00 C ATOM 0 H THR B 30 -12.458 -2.691 1.361 1.00 0.00 H new ATOM 0 HA THR B 30 -15.203 -3.135 2.045 1.00 0.00 H new ATOM 0 HB THR B 30 -14.931 -0.496 1.600 1.00 0.00 H new ATOM 0 HG1 THR B 30 -12.729 -0.410 1.483 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.772 -0.472 4.171 1.00 0.00 H new ATOM 0 HG22 THR B 30 -15.952 -1.674 3.595 1.00 0.00 H new ATOM 0 HG23 THR B 30 -14.332 -2.195 4.117 1.00 0.00 H new ATOM 460 N ARG B 31 -14.586 -2.421 -1.067 1.00 0.00 N ATOM 461 CA ARG B 31 -15.253 -2.324 -2.365 1.00 0.00 C ATOM 462 C ARG B 31 -16.075 -3.587 -2.686 1.00 0.00 C ATOM 463 O ARG B 31 -16.943 -3.535 -3.562 1.00 0.00 O ATOM 464 CB ARG B 31 -14.224 -1.957 -3.445 1.00 0.00 C ATOM 465 CG ARG B 31 -14.870 -1.488 -4.754 1.00 0.00 C ATOM 466 CD ARG B 31 -13.803 -1.060 -5.759 1.00 0.00 C ATOM 467 NE ARG B 31 -14.421 -0.448 -6.941 1.00 0.00 N ATOM 468 CZ ARG B 31 -13.791 -0.108 -8.070 1.00 0.00 C ATOM 469 NH1 ARG B 31 -12.493 -0.341 -8.243 1.00 0.00 N ATOM 470 NH2 ARG B 31 -14.478 0.468 -9.047 1.00 0.00 N ATOM 0 H ARG B 31 -13.570 -2.500 -1.116 1.00 0.00 H new ATOM 0 HA ARG B 31 -15.989 -1.520 -2.335 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -13.572 -1.170 -3.066 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -13.593 -2.823 -3.647 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -15.473 -2.292 -5.176 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -15.544 -0.655 -4.555 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -13.119 -0.351 -5.292 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -13.210 -1.924 -6.058 1.00 0.00 H new ATOM 0 HE ARG B 31 -15.424 -0.265 -6.897 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -11.952 -0.790 -7.504 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -12.038 -0.071 -9.115 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -15.476 0.647 -8.932 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -14.009 0.732 -9.913 1.00 0.00 H new ATOM 484 N HIS B 32 -15.910 -4.667 -1.916 1.00 0.00 N ATOM 485 CA HIS B 32 -16.633 -5.926 -2.074 1.00 0.00 C ATOM 486 C HIS B 32 -17.457 -6.257 -0.827 1.00 0.00 C ATOM 487 O HIS B 32 -18.199 -7.238 -0.858 1.00 0.00 O ATOM 488 CB HIS B 32 -15.673 -7.084 -2.397 1.00 0.00 C ATOM 489 CG HIS B 32 -16.187 -8.040 -3.448 1.00 0.00 C ATOM 490 ND1 HIS B 32 -17.473 -8.524 -3.582 1.00 0.00 N ATOM 491 CD2 HIS B 32 -15.447 -8.545 -4.481 1.00 0.00 C ATOM 492 CE1 HIS B 32 -17.506 -9.298 -4.679 1.00 0.00 C ATOM 493 NE2 HIS B 32 -16.299 -9.320 -5.274 1.00 0.00 N ATOM 0 H HIS B 32 -15.247 -4.686 -1.141 1.00 0.00 H new ATOM 0 HA HIS B 32 -17.317 -5.800 -2.913 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -14.722 -6.670 -2.732 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -15.473 -7.641 -1.482 1.00 0.00 H new ATOM 0 HD1 HIS B 32 -18.257 -8.329 -2.960 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -14.394 -8.376 -4.653 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -18.378 -9.828 -5.034 1.00 0.00 H new ATOM 501 N ARG B 33 -17.414 -5.440 0.235 1.00 0.00 N ATOM 502 CA ARG B 33 -18.156 -5.691 1.476 1.00 0.00 C ATOM 503 C ARG B 33 -19.071 -4.533 1.880 1.00 0.00 C ATOM 504 O ARG B 33 -20.041 -4.735 2.616 1.00 0.00 O ATOM 505 CB ARG B 33 -17.144 -6.092 2.560 1.00 0.00 C ATOM 506 CG ARG B 33 -17.815 -6.848 3.711 1.00 0.00 C ATOM 507 CD ARG B 33 -16.758 -7.442 4.644 1.00 0.00 C ATOM 508 NE ARG B 33 -17.393 -8.028 5.833 1.00 0.00 N ATOM 509 CZ ARG B 33 -17.303 -7.606 7.097 1.00 0.00 C ATOM 510 NH1 ARG B 33 -16.453 -6.639 7.430 1.00 0.00 N ATOM 511 NH2 ARG B 33 -18.109 -8.124 8.013 1.00 0.00 N ATOM 0 H ARG B 33 -16.861 -4.583 0.256 1.00 0.00 H new ATOM 0 HA ARG B 33 -18.855 -6.514 1.323 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -16.367 -6.716 2.119 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -16.654 -5.199 2.948 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -18.464 -6.173 4.269 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -18.447 -7.642 3.314 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -16.186 -8.205 4.116 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -16.053 -6.667 4.945 1.00 0.00 H new ATOM 0 HE ARG B 33 -17.970 -8.854 5.674 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -15.862 -6.212 6.717 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -16.392 -6.324 8.398 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -18.789 -8.837 7.749 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -18.049 -7.809 8.981 1.00 0.00 H new ATOM 525 N TYR B 34 -18.784 -3.320 1.411 1.00 0.00 N ATOM 526 CA TYR B 34 -19.547 -2.108 1.667 1.00 0.00 C ATOM 527 C TYR B 34 -20.571 -1.900 0.544 1.00 0.00 C ATOM 528 O TYR B 34 -21.281 -0.907 0.529 1.00 0.00 O ATOM 529 CB TYR B 34 -18.593 -0.906 1.781 1.00 0.00 C ATOM 530 CG TYR B 34 -19.147 0.236 2.611 1.00 0.00 C ATOM 531 CD1 TYR B 34 -18.998 0.214 4.011 1.00 0.00 C ATOM 532 CD2 TYR B 34 -19.845 1.296 2.000 1.00 0.00 C ATOM 533 CE1 TYR B 34 -19.570 1.230 4.795 1.00 0.00 C ATOM 534 CE2 TYR B 34 -20.416 2.317 2.779 1.00 0.00 C ATOM 535 CZ TYR B 34 -20.292 2.276 4.186 1.00 0.00 C ATOM 536 OH TYR B 34 -20.870 3.225 4.966 1.00 0.00 O ATOM 0 H TYR B 34 -17.974 -3.152 0.814 1.00 0.00 H new ATOM 0 HA TYR B 34 -20.086 -2.203 2.610 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -17.653 -1.240 2.220 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -18.365 -0.539 0.781 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -18.444 -0.584 4.482 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -19.942 1.324 0.925 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -19.456 1.209 5.869 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -20.947 3.129 2.305 1.00 0.00 H new ATOM 0 HH TYR B 34 -21.331 3.878 4.399 1.00 0.00 H new