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 Set 1.1: B 20 ASN : amide:sc= -0.0273 K(o=-0.027,f=-0.6) USER MOD Set 1.2: B 23 GLN : amide:sc=-4.29e-05 K(o=-0.027,f=-0.87) USER MOD Single : B 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 GLN : amide:sc= -0.685 K(o=-0.68,f=-0.083) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= 0 X(o=0,f=-0.0051) USER MOD Single : B 30 THR OG1 : rot 72:sc= 0.254 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 10.953 9.305 -2.554 1.00 0.00 N ATOM 136 CA VAL B 12 9.583 9.724 -2.280 1.00 0.00 C ATOM 137 C VAL B 12 8.592 8.669 -2.783 1.00 0.00 C ATOM 138 O VAL B 12 7.639 8.336 -2.084 1.00 0.00 O ATOM 139 CB VAL B 12 9.297 11.099 -2.936 1.00 0.00 C ATOM 140 CG1 VAL B 12 8.062 11.753 -2.299 1.00 0.00 C ATOM 141 CG2 VAL B 12 10.469 12.096 -2.866 1.00 0.00 C ATOM 0 HA VAL B 12 9.459 9.826 -1.202 1.00 0.00 H new ATOM 0 HB VAL B 12 9.128 10.877 -3.990 1.00 0.00 H new ATOM 0 HG11 VAL B 12 7.876 12.717 -2.772 1.00 0.00 H new ATOM 0 HG12 VAL B 12 7.195 11.107 -2.439 1.00 0.00 H new ATOM 0 HG13 VAL B 12 8.237 11.899 -1.233 1.00 0.00 H new ATOM 0 HG21 VAL B 12 10.181 13.030 -3.349 1.00 0.00 H new ATOM 0 HG22 VAL B 12 10.721 12.289 -1.823 1.00 0.00 H new ATOM 0 HG23 VAL B 12 11.335 11.676 -3.377 1.00 0.00 H new ATOM 151 N GLU B 13 8.850 8.066 -3.941 1.00 0.00 N ATOM 152 CA GLU B 13 7.964 7.064 -4.513 1.00 0.00 C ATOM 153 C GLU B 13 7.808 5.837 -3.615 1.00 0.00 C ATOM 154 O GLU B 13 6.691 5.363 -3.423 1.00 0.00 O ATOM 155 CB GLU B 13 8.510 6.656 -5.870 1.00 0.00 C ATOM 156 CG GLU B 13 7.569 5.701 -6.607 1.00 0.00 C ATOM 157 CD GLU B 13 8.249 5.256 -7.887 1.00 0.00 C ATOM 158 OE1 GLU B 13 9.291 4.573 -7.782 1.00 0.00 O ATOM 159 OE2 GLU B 13 7.880 5.778 -8.967 1.00 0.00 O ATOM 0 H GLU B 13 9.677 8.260 -4.505 1.00 0.00 H new ATOM 0 HA GLU B 13 6.971 7.502 -4.613 1.00 0.00 H new ATOM 0 HB2 GLU B 13 8.671 7.546 -6.478 1.00 0.00 H new ATOM 0 HB3 GLU B 13 9.481 6.179 -5.741 1.00 0.00 H new ATOM 0 HG2 GLU B 13 7.336 4.839 -5.981 1.00 0.00 H new ATOM 0 HG3 GLU B 13 6.624 6.197 -6.831 1.00 0.00 H new ATOM 166 N ASP B 14 8.888 5.374 -2.986 1.00 0.00 N ATOM 167 CA ASP B 14 8.844 4.200 -2.115 1.00 0.00 C ATOM 168 C ASP B 14 7.908 4.470 -0.934 1.00 0.00 C ATOM 169 O ASP B 14 7.294 3.545 -0.394 1.00 0.00 O ATOM 170 CB ASP B 14 10.246 3.806 -1.617 1.00 0.00 C ATOM 171 CG ASP B 14 11.235 3.355 -2.702 1.00 0.00 C ATOM 172 OD1 ASP B 14 11.122 3.826 -3.860 1.00 0.00 O ATOM 173 OD2 ASP B 14 12.296 2.812 -2.309 1.00 0.00 O ATOM 0 H ASP B 14 9.812 5.799 -3.065 1.00 0.00 H new ATOM 0 HA ASP B 14 8.461 3.360 -2.695 1.00 0.00 H new ATOM 0 HB2 ASP B 14 10.677 4.657 -1.090 1.00 0.00 H new ATOM 0 HB3 ASP B 14 10.140 3.001 -0.890 1.00 0.00 H new ATOM 178 N LEU B 15 7.829 5.727 -0.487 1.00 0.00 N ATOM 179 CA LEU B 15 6.969 6.158 0.605 1.00 0.00 C ATOM 180 C LEU B 15 5.524 6.224 0.095 1.00 0.00 C ATOM 181 O LEU B 15 4.594 5.866 0.824 1.00 0.00 O ATOM 182 CB LEU B 15 7.465 7.510 1.144 1.00 0.00 C ATOM 183 CG LEU B 15 6.540 8.115 2.206 1.00 0.00 C ATOM 184 CD1 LEU B 15 6.528 7.242 3.461 1.00 0.00 C ATOM 185 CD2 LEU B 15 6.981 9.536 2.561 1.00 0.00 C ATOM 0 H LEU B 15 8.377 6.487 -0.889 1.00 0.00 H new ATOM 0 HA LEU B 15 7.001 5.450 1.433 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.460 7.381 1.570 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.562 8.211 0.315 1.00 0.00 H new ATOM 0 HG LEU B 15 5.531 8.157 1.795 1.00 0.00 H new ATOM 0 HD11 LEU B 15 5.867 7.685 4.206 1.00 0.00 H new ATOM 0 HD12 LEU B 15 6.171 6.244 3.207 1.00 0.00 H new ATOM 0 HD13 LEU B 15 7.537 7.174 3.867 1.00 0.00 H new ATOM 0 HD21 LEU B 15 6.311 9.947 3.316 1.00 0.00 H new ATOM 0 HD22 LEU B 15 7.998 9.514 2.951 1.00 0.00 H new ATOM 0 HD23 LEU B 15 6.948 10.161 1.668 1.00 0.00 H new ATOM 197 N ILE B 16 5.322 6.676 -1.147 1.00 0.00 N ATOM 198 CA ILE B 16 4.005 6.762 -1.773 1.00 0.00 C ATOM 199 C ILE B 16 3.469 5.330 -1.894 1.00 0.00 C ATOM 200 O ILE B 16 2.294 5.111 -1.605 1.00 0.00 O ATOM 201 CB ILE B 16 4.069 7.508 -3.130 1.00 0.00 C ATOM 202 CG1 ILE B 16 4.413 8.996 -2.908 1.00 0.00 C ATOM 203 CG2 ILE B 16 2.735 7.393 -3.889 1.00 0.00 C ATOM 204 CD1 ILE B 16 4.785 9.738 -4.198 1.00 0.00 C ATOM 0 H ILE B 16 6.080 6.995 -1.750 1.00 0.00 H new ATOM 0 HA ILE B 16 3.319 7.353 -1.165 1.00 0.00 H new ATOM 0 HB ILE B 16 4.851 7.042 -3.730 1.00 0.00 H new ATOM 0 HG12 ILE B 16 3.560 9.493 -2.446 1.00 0.00 H new ATOM 0 HG13 ILE B 16 5.243 9.068 -2.205 1.00 0.00 H new ATOM 0 HG21 ILE B 16 2.809 7.926 -4.837 1.00 0.00 H new ATOM 0 HG22 ILE B 16 2.514 6.343 -4.079 1.00 0.00 H new ATOM 0 HG23 ILE B 16 1.936 7.829 -3.289 1.00 0.00 H new ATOM 0 HD11 ILE B 16 5.014 10.778 -3.966 1.00 0.00 H new ATOM 0 HD12 ILE B 16 5.657 9.266 -4.651 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.948 9.698 -4.895 1.00 0.00 H new ATOM 216 N ARG B 17 4.311 4.343 -2.238 1.00 0.00 N ATOM 217 CA ARG B 17 3.908 2.939 -2.358 1.00 0.00 C ATOM 218 C ARG B 17 3.354 2.458 -1.018 1.00 0.00 C ATOM 219 O ARG B 17 2.236 1.953 -0.990 1.00 0.00 O ATOM 220 CB ARG B 17 5.085 2.052 -2.798 1.00 0.00 C ATOM 221 CG ARG B 17 5.591 2.232 -4.239 1.00 0.00 C ATOM 222 CD ARG B 17 4.729 1.523 -5.293 1.00 0.00 C ATOM 223 NE ARG B 17 3.642 2.369 -5.819 1.00 0.00 N ATOM 224 CZ ARG B 17 2.707 1.948 -6.685 1.00 0.00 C ATOM 225 NH1 ARG B 17 2.581 0.662 -6.980 1.00 0.00 N ATOM 226 NH2 ARG B 17 1.858 2.812 -7.218 1.00 0.00 N ATOM 0 H ARG B 17 5.298 4.501 -2.442 1.00 0.00 H new ATOM 0 HA ARG B 17 3.136 2.863 -3.124 1.00 0.00 H new ATOM 0 HB2 ARG B 17 5.919 2.234 -2.120 1.00 0.00 H new ATOM 0 HB3 ARG B 17 4.791 1.010 -2.669 1.00 0.00 H new ATOM 0 HG2 ARG B 17 5.628 3.296 -4.470 1.00 0.00 H new ATOM 0 HG3 ARG B 17 6.612 1.855 -4.305 1.00 0.00 H new ATOM 0 HD2 ARG B 17 5.365 1.205 -6.119 1.00 0.00 H new ATOM 0 HD3 ARG B 17 4.300 0.622 -4.856 1.00 0.00 H new ATOM 0 HE ARG B 17 3.598 3.338 -5.504 1.00 0.00 H new ATOM 0 HH11 ARG B 17 3.200 -0.024 -6.547 1.00 0.00 H new ATOM 0 HH12 ARG B 17 1.865 0.358 -7.640 1.00 0.00 H new ATOM 0 HH21 ARG B 17 1.913 3.800 -6.971 1.00 0.00 H new ATOM 0 HH22 ARG B 17 1.148 2.490 -7.876 1.00 0.00 H new ATOM 240 N PHE B 18 4.048 2.746 0.091 1.00 0.00 N ATOM 241 CA PHE B 18 3.613 2.362 1.435 1.00 0.00 C ATOM 242 C PHE B 18 2.223 2.954 1.721 1.00 0.00 C ATOM 243 O PHE B 18 1.433 2.358 2.446 1.00 0.00 O ATOM 244 CB PHE B 18 4.667 2.826 2.458 1.00 0.00 C ATOM 245 CG PHE B 18 4.481 2.367 3.899 1.00 0.00 C ATOM 246 CD1 PHE B 18 3.571 3.024 4.752 1.00 0.00 C ATOM 247 CD2 PHE B 18 5.279 1.329 4.419 1.00 0.00 C ATOM 248 CE1 PHE B 18 3.476 2.661 6.107 1.00 0.00 C ATOM 249 CE2 PHE B 18 5.190 0.970 5.776 1.00 0.00 C ATOM 250 CZ PHE B 18 4.298 1.648 6.625 1.00 0.00 C ATOM 0 H PHE B 18 4.932 3.255 0.078 1.00 0.00 H new ATOM 0 HA PHE B 18 3.525 1.278 1.513 1.00 0.00 H new ATOM 0 HB2 PHE B 18 5.644 2.484 2.117 1.00 0.00 H new ATOM 0 HB3 PHE B 18 4.690 3.916 2.450 1.00 0.00 H new ATOM 0 HD1 PHE B 18 2.943 3.811 4.362 1.00 0.00 H new ATOM 0 HD2 PHE B 18 5.965 0.805 3.770 1.00 0.00 H new ATOM 0 HE1 PHE B 18 2.769 3.163 6.751 1.00 0.00 H new ATOM 0 HE2 PHE B 18 5.807 0.174 6.166 1.00 0.00 H new ATOM 0 HZ PHE B 18 4.245 1.390 7.672 1.00 0.00 H new ATOM 260 N TYR B 19 1.931 4.163 1.224 1.00 0.00 N ATOM 261 CA TYR B 19 0.627 4.794 1.425 1.00 0.00 C ATOM 262 C TYR B 19 -0.407 4.077 0.560 1.00 0.00 C ATOM 263 O TYR B 19 -1.510 3.771 1.001 1.00 0.00 O ATOM 264 CB TYR B 19 0.687 6.283 1.050 1.00 0.00 C ATOM 265 CG TYR B 19 -0.418 7.138 1.650 1.00 0.00 C ATOM 266 CD1 TYR B 19 -0.573 7.233 3.049 1.00 0.00 C ATOM 267 CD2 TYR B 19 -1.281 7.872 0.812 1.00 0.00 C ATOM 268 CE1 TYR B 19 -1.571 8.057 3.604 1.00 0.00 C ATOM 269 CE2 TYR B 19 -2.274 8.705 1.360 1.00 0.00 C ATOM 270 CZ TYR B 19 -2.418 8.812 2.760 1.00 0.00 C ATOM 271 OH TYR B 19 -3.403 9.597 3.276 1.00 0.00 O ATOM 0 H TYR B 19 2.586 4.723 0.678 1.00 0.00 H new ATOM 0 HA TYR B 19 0.346 4.719 2.475 1.00 0.00 H new ATOM 0 HB2 TYR B 19 1.650 6.684 1.367 1.00 0.00 H new ATOM 0 HB3 TYR B 19 0.646 6.371 -0.036 1.00 0.00 H new ATOM 0 HD1 TYR B 19 0.079 6.669 3.700 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -1.179 7.795 -0.260 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -1.690 8.112 4.676 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -2.928 9.264 0.707 1.00 0.00 H new ATOM 0 HH TYR B 19 -3.883 10.042 2.546 1.00 0.00 H new ATOM 281 N ASN B 20 -0.042 3.824 -0.697 1.00 0.00 N ATOM 282 CA ASN B 20 -0.875 3.151 -1.689 1.00 0.00 C ATOM 283 C ASN B 20 -1.286 1.748 -1.232 1.00 0.00 C ATOM 284 O ASN B 20 -2.337 1.271 -1.652 1.00 0.00 O ATOM 285 CB ASN B 20 -0.169 3.118 -3.055 1.00 0.00 C ATOM 286 CG ASN B 20 -1.162 3.000 -4.209 1.00 0.00 C ATOM 287 OD1 ASN B 20 -2.163 3.718 -4.265 1.00 0.00 O ATOM 288 ND2 ASN B 20 -0.840 2.218 -5.226 1.00 0.00 N ATOM 0 H ASN B 20 0.872 4.091 -1.063 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.794 3.726 -1.797 1.00 0.00 H new ATOM 0 HB2 ASN B 20 0.424 4.024 -3.178 1.00 0.00 H new ATOM 0 HB3 ASN B 20 0.524 2.277 -3.085 1.00 0.00 H new ATOM 0 HD21 ASN B 20 -1.421 2.206 -6.064 1.00 0.00 H new ATOM 0 HD22 ASN B 20 -0.010 1.627 -5.172 1.00 0.00 H new ATOM 295 N ASP B 21 -0.524 1.121 -0.332 1.00 0.00 N ATOM 296 CA ASP B 21 -0.780 -0.205 0.240 1.00 0.00 C ATOM 297 C ASP B 21 -2.031 -0.137 1.117 1.00 0.00 C ATOM 298 O ASP B 21 -2.977 -0.911 0.956 1.00 0.00 O ATOM 299 CB ASP B 21 0.414 -0.625 1.110 1.00 0.00 C ATOM 300 CG ASP B 21 0.411 -2.116 1.459 1.00 0.00 C ATOM 301 OD1 ASP B 21 -0.556 -2.621 2.080 1.00 0.00 O ATOM 302 OD2 ASP B 21 1.445 -2.764 1.176 1.00 0.00 O ATOM 0 H ASP B 21 0.329 1.543 0.035 1.00 0.00 H new ATOM 0 HA ASP B 21 -0.923 -0.928 -0.563 1.00 0.00 H new ATOM 0 HB2 ASP B 21 1.339 -0.383 0.587 1.00 0.00 H new ATOM 0 HB3 ASP B 21 0.407 -0.043 2.031 1.00 0.00 H new ATOM 307 N LEU B 22 -2.079 0.888 1.974 1.00 0.00 N ATOM 308 CA LEU B 22 -3.178 1.145 2.899 1.00 0.00 C ATOM 309 C LEU B 22 -4.455 1.397 2.101 1.00 0.00 C ATOM 310 O LEU B 22 -5.540 0.932 2.461 1.00 0.00 O ATOM 311 CB LEU B 22 -2.879 2.360 3.788 1.00 0.00 C ATOM 312 CG LEU B 22 -1.555 2.250 4.555 1.00 0.00 C ATOM 313 CD1 LEU B 22 -1.247 3.577 5.257 1.00 0.00 C ATOM 314 CD2 LEU B 22 -1.554 1.108 5.567 1.00 0.00 C ATOM 0 H LEU B 22 -1.332 1.579 2.042 1.00 0.00 H new ATOM 0 HA LEU B 22 -3.302 0.274 3.543 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.857 3.256 3.168 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.693 2.486 4.502 1.00 0.00 H new ATOM 0 HG LEU B 22 -0.777 2.028 3.824 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -0.306 3.492 5.800 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -1.167 4.371 4.515 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -2.049 3.813 5.957 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -0.593 1.077 6.080 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.349 1.267 6.295 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -1.719 0.163 5.049 1.00 0.00 H new ATOM 326 N GLN B 23 -4.306 2.137 0.998 1.00 0.00 N ATOM 327 CA GLN B 23 -5.386 2.483 0.092 1.00 0.00 C ATOM 328 C GLN B 23 -5.827 1.251 -0.699 1.00 0.00 C ATOM 329 O GLN B 23 -7.017 1.133 -0.986 1.00 0.00 O ATOM 330 CB GLN B 23 -4.957 3.626 -0.843 1.00 0.00 C ATOM 331 CG GLN B 23 -4.590 4.885 -0.042 1.00 0.00 C ATOM 332 CD GLN B 23 -4.141 6.059 -0.903 1.00 0.00 C ATOM 333 OE1 GLN B 23 -3.440 5.901 -1.906 1.00 0.00 O ATOM 334 NE2 GLN B 23 -4.545 7.265 -0.551 1.00 0.00 N ATOM 0 H GLN B 23 -3.405 2.518 0.710 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.239 2.832 0.674 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.103 3.310 -1.442 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -5.765 3.855 -1.537 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -5.453 5.191 0.550 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -3.794 4.637 0.660 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -5.124 7.387 0.280 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -4.278 8.076 -1.110 1.00 0.00 H new ATOM 343 N GLN B 24 -4.912 0.327 -1.019 1.00 0.00 N ATOM 344 CA GLN B 24 -5.210 -0.890 -1.763 1.00 0.00 C ATOM 345 C GLN B 24 -6.186 -1.738 -0.961 1.00 0.00 C ATOM 346 O GLN B 24 -7.133 -2.278 -1.531 1.00 0.00 O ATOM 347 CB GLN B 24 -3.936 -1.695 -2.067 1.00 0.00 C ATOM 348 CG GLN B 24 -4.142 -2.923 -2.964 1.00 0.00 C ATOM 349 CD GLN B 24 -4.716 -2.582 -4.336 1.00 0.00 C ATOM 350 OE1 GLN B 24 -3.985 -2.453 -5.318 1.00 0.00 O ATOM 351 NE2 GLN B 24 -6.030 -2.471 -4.444 1.00 0.00 N ATOM 0 H GLN B 24 -3.929 0.412 -0.761 1.00 0.00 H new ATOM 0 HA GLN B 24 -5.655 -0.611 -2.718 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -3.212 -1.034 -2.543 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -3.498 -2.022 -1.124 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -3.187 -3.433 -3.094 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -4.811 -3.622 -2.462 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -6.621 -2.581 -3.620 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -6.452 -2.276 -5.352 1.00 0.00 H new ATOM 360 N TYR B 25 -5.943 -1.838 0.347 1.00 0.00 N ATOM 361 CA TYR B 25 -6.761 -2.588 1.289 1.00 0.00 C ATOM 362 C TYR B 25 -8.187 -2.034 1.236 1.00 0.00 C ATOM 363 O TYR B 25 -9.120 -2.765 0.915 1.00 0.00 O ATOM 364 CB TYR B 25 -6.136 -2.477 2.685 1.00 0.00 C ATOM 365 CG TYR B 25 -6.781 -3.341 3.748 1.00 0.00 C ATOM 366 CD1 TYR B 25 -7.968 -2.919 4.383 1.00 0.00 C ATOM 367 CD2 TYR B 25 -6.162 -4.546 4.137 1.00 0.00 C ATOM 368 CE1 TYR B 25 -8.539 -3.708 5.397 1.00 0.00 C ATOM 369 CE2 TYR B 25 -6.720 -5.329 5.163 1.00 0.00 C ATOM 370 CZ TYR B 25 -7.913 -4.912 5.794 1.00 0.00 C ATOM 371 OH TYR B 25 -8.488 -5.672 6.762 1.00 0.00 O ATOM 0 H TYR B 25 -5.145 -1.383 0.789 1.00 0.00 H new ATOM 0 HA TYR B 25 -6.803 -3.647 1.034 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -5.081 -2.741 2.616 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -6.184 -1.436 3.006 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -8.437 -1.991 4.091 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -5.256 -4.869 3.645 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -9.456 -3.394 5.873 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -6.238 -6.246 5.468 1.00 0.00 H new ATOM 0 HH TYR B 25 -7.939 -6.468 6.923 1.00 0.00 H new ATOM 381 N LEU B 26 -8.345 -0.709 1.363 1.00 0.00 N ATOM 382 CA LEU B 26 -9.657 -0.054 1.317 1.00 0.00 C ATOM 383 C LEU B 26 -10.341 -0.183 -0.049 1.00 0.00 C ATOM 384 O LEU B 26 -11.518 0.151 -0.191 1.00 0.00 O ATOM 385 CB LEU B 26 -9.542 1.437 1.684 1.00 0.00 C ATOM 386 CG LEU B 26 -9.070 1.713 3.120 1.00 0.00 C ATOM 387 CD1 LEU B 26 -8.782 3.204 3.300 1.00 0.00 C ATOM 388 CD2 LEU B 26 -10.096 1.268 4.167 1.00 0.00 C ATOM 0 H LEU B 26 -7.567 -0.063 1.500 1.00 0.00 H new ATOM 0 HA LEU B 26 -10.275 -0.571 2.051 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.850 1.915 0.991 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -10.514 1.908 1.539 1.00 0.00 H new ATOM 0 HG LEU B 26 -8.161 1.131 3.274 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -8.448 3.389 4.321 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -8.003 3.511 2.602 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -9.689 3.776 3.105 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.715 1.485 5.165 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -11.031 1.805 4.011 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -10.273 0.197 4.071 1.00 0.00 H new ATOM 400 N ASN B 27 -9.623 -0.680 -1.047 1.00 0.00 N ATOM 401 CA ASN B 27 -10.102 -0.869 -2.406 1.00 0.00 C ATOM 402 C ASN B 27 -10.448 -2.295 -2.772 1.00 0.00 C ATOM 403 O ASN B 27 -11.157 -2.513 -3.753 1.00 0.00 O ATOM 404 CB ASN B 27 -9.029 -0.368 -3.390 1.00 0.00 C ATOM 405 CG ASN B 27 -9.538 0.689 -4.343 1.00 0.00 C ATOM 406 OD1 ASN B 27 -10.593 0.537 -4.954 1.00 0.00 O ATOM 407 ND2 ASN B 27 -8.720 1.694 -4.594 1.00 0.00 N ATOM 0 H ASN B 27 -8.654 -0.973 -0.925 1.00 0.00 H new ATOM 0 HA ASN B 27 -11.031 -0.302 -2.469 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -8.189 0.036 -2.825 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -8.650 -1.213 -3.965 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -8.956 2.376 -5.315 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -7.852 1.789 -4.067 1.00 0.00 H new ATOM 414 N VAL B 28 -10.016 -3.248 -1.959 1.00 0.00 N ATOM 415 CA VAL B 28 -10.239 -4.671 -2.163 1.00 0.00 C ATOM 416 C VAL B 28 -11.018 -5.271 -1.000 1.00 0.00 C ATOM 417 O VAL B 28 -11.613 -6.342 -1.139 1.00 0.00 O ATOM 418 CB VAL B 28 -8.869 -5.342 -2.417 1.00 0.00 C ATOM 419 CG1 VAL B 28 -8.915 -6.873 -2.480 1.00 0.00 C ATOM 420 CG2 VAL B 28 -8.270 -4.846 -3.743 1.00 0.00 C ATOM 0 H VAL B 28 -9.484 -3.045 -1.113 1.00 0.00 H new ATOM 0 HA VAL B 28 -10.864 -4.849 -3.038 1.00 0.00 H new ATOM 0 HB VAL B 28 -8.258 -5.061 -1.559 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -7.912 -7.260 -2.661 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -9.290 -7.265 -1.535 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -9.576 -7.184 -3.289 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -7.306 -5.327 -3.909 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -8.945 -5.094 -4.562 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -8.134 -3.765 -3.699 1.00 0.00 H new ATOM 430 N VAL B 29 -11.138 -4.550 0.109 1.00 0.00 N ATOM 431 CA VAL B 29 -11.844 -5.082 1.273 1.00 0.00 C ATOM 432 C VAL B 29 -13.209 -4.437 1.419 1.00 0.00 C ATOM 433 O VAL B 29 -14.240 -5.112 1.356 1.00 0.00 O ATOM 434 CB VAL B 29 -10.942 -4.986 2.524 1.00 0.00 C ATOM 435 CG1 VAL B 29 -11.632 -5.613 3.743 1.00 0.00 C ATOM 436 CG2 VAL B 29 -9.618 -5.736 2.307 1.00 0.00 C ATOM 0 H VAL B 29 -10.762 -3.609 0.229 1.00 0.00 H new ATOM 0 HA VAL B 29 -12.052 -6.143 1.137 1.00 0.00 H new ATOM 0 HB VAL B 29 -10.752 -3.927 2.697 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -10.978 -5.534 4.612 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -12.566 -5.088 3.943 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -11.842 -6.663 3.542 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -9.002 -5.653 3.202 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -9.824 -6.787 2.105 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -9.088 -5.301 1.460 1.00 0.00 H new ATOM 446 N THR B 30 -13.237 -3.116 1.481 1.00 0.00 N ATOM 447 CA THR B 30 -14.471 -2.364 1.653 1.00 0.00 C ATOM 448 C THR B 30 -15.241 -2.117 0.354 1.00 0.00 C ATOM 449 O THR B 30 -16.462 -1.937 0.424 1.00 0.00 O ATOM 450 CB THR B 30 -14.185 -1.054 2.422 1.00 0.00 C ATOM 451 OG1 THR B 30 -12.799 -0.762 2.519 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.705 -1.138 3.859 1.00 0.00 C ATOM 0 H THR B 30 -12.403 -2.533 1.413 1.00 0.00 H new ATOM 0 HA THR B 30 -15.141 -2.986 2.247 1.00 0.00 H new ATOM 0 HB THR B 30 -14.690 -0.274 1.852 1.00 0.00 H new ATOM 0 HG1 THR B 30 -12.461 -0.486 1.642 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.491 -0.204 4.378 1.00 0.00 H new ATOM 0 HG22 THR B 30 -15.782 -1.308 3.847 1.00 0.00 H new ATOM 0 HG23 THR B 30 -14.213 -1.962 4.376 1.00 0.00 H new ATOM 460 N ARG B 31 -14.609 -2.209 -0.827 1.00 0.00 N ATOM 461 CA ARG B 31 -15.324 -1.962 -2.087 1.00 0.00 C ATOM 462 C ARG B 31 -16.348 -3.040 -2.418 1.00 0.00 C ATOM 463 O ARG B 31 -17.429 -2.726 -2.909 1.00 0.00 O ATOM 464 CB ARG B 31 -14.328 -1.749 -3.239 1.00 0.00 C ATOM 465 CG ARG B 31 -14.967 -1.185 -4.514 1.00 0.00 C ATOM 466 CD ARG B 31 -15.648 0.159 -4.218 1.00 0.00 C ATOM 467 NE ARG B 31 -15.725 1.031 -5.393 1.00 0.00 N ATOM 468 CZ ARG B 31 -14.701 1.679 -5.962 1.00 0.00 C ATOM 469 NH1 ARG B 31 -13.485 1.673 -5.416 1.00 0.00 N ATOM 470 NH2 ARG B 31 -14.924 2.378 -7.070 1.00 0.00 N ATOM 0 H ARG B 31 -13.623 -2.448 -0.935 1.00 0.00 H new ATOM 0 HA ARG B 31 -15.898 -1.046 -1.951 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -13.542 -1.070 -2.907 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -13.850 -2.700 -3.474 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -14.206 -1.053 -5.283 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -15.698 -1.892 -4.906 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -16.654 -0.025 -3.842 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -15.100 0.671 -3.427 1.00 0.00 H new ATOM 0 HE ARG B 31 -16.644 1.156 -5.817 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -13.319 1.167 -4.546 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -12.720 2.174 -5.868 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -15.861 2.413 -7.471 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -14.158 2.879 -7.520 1.00 0.00 H new ATOM 484 N HIS B 32 -16.130 -4.241 -1.902 1.00 0.00 N ATOM 485 CA HIS B 32 -17.000 -5.396 -2.076 1.00 0.00 C ATOM 486 C HIS B 32 -18.243 -5.289 -1.179 1.00 0.00 C ATOM 487 O HIS B 32 -19.005 -6.248 -1.056 1.00 0.00 O ATOM 488 CB HIS B 32 -16.215 -6.682 -1.762 1.00 0.00 C ATOM 489 CG HIS B 32 -16.082 -7.593 -2.951 1.00 0.00 C ATOM 490 ND1 HIS B 32 -16.638 -8.846 -3.082 1.00 0.00 N ATOM 491 CD2 HIS B 32 -15.440 -7.302 -4.122 1.00 0.00 C ATOM 492 CE1 HIS B 32 -16.331 -9.305 -4.302 1.00 0.00 C ATOM 493 NE2 HIS B 32 -15.592 -8.404 -4.968 1.00 0.00 N ATOM 0 H HIS B 32 -15.311 -4.446 -1.329 1.00 0.00 H new ATOM 0 HA HIS B 32 -17.340 -5.427 -3.111 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -15.221 -6.416 -1.402 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -16.714 -7.218 -0.954 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -14.912 -6.388 -4.351 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -16.635 -10.264 -4.694 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -15.214 -8.504 -5.910 1.00 0.00 H new ATOM 501 N ARG B 33 -18.400 -4.191 -0.438 1.00 0.00 N ATOM 502 CA ARG B 33 -19.513 -3.967 0.464 1.00 0.00 C ATOM 503 C ARG B 33 -20.111 -2.605 0.140 1.00 0.00 C ATOM 504 O ARG B 33 -21.208 -2.542 -0.416 1.00 0.00 O ATOM 505 CB ARG B 33 -19.007 -4.133 1.915 1.00 0.00 C ATOM 506 CG ARG B 33 -20.008 -4.806 2.864 1.00 0.00 C ATOM 507 CD ARG B 33 -20.236 -6.307 2.633 1.00 0.00 C ATOM 508 NE ARG B 33 -19.008 -7.092 2.853 1.00 0.00 N ATOM 509 CZ ARG B 33 -18.849 -8.196 3.596 1.00 0.00 C ATOM 510 NH1 ARG B 33 -19.855 -8.800 4.218 1.00 0.00 N ATOM 511 NH2 ARG B 33 -17.636 -8.716 3.703 1.00 0.00 N ATOM 0 H ARG B 33 -17.735 -3.418 -0.455 1.00 0.00 H new ATOM 0 HA ARG B 33 -20.318 -4.692 0.345 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -18.088 -4.719 1.901 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -18.753 -3.150 2.313 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -19.663 -4.663 3.888 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -20.966 -4.294 2.776 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -21.018 -6.662 3.304 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -20.591 -6.467 1.615 1.00 0.00 H new ATOM 0 HE ARG B 33 -18.172 -6.751 2.379 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -20.801 -8.425 4.142 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -19.682 -9.639 4.772 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -16.849 -8.277 3.226 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -17.489 -9.556 4.263 1.00 0.00 H new ATOM 525 N TYR B 34 -19.387 -1.529 0.443 1.00 0.00 N ATOM 526 CA TYR B 34 -19.825 -0.167 0.209 1.00 0.00 C ATOM 527 C TYR B 34 -19.636 0.213 -1.255 1.00 0.00 C ATOM 528 O TYR B 34 -18.676 -0.191 -1.905 1.00 0.00 O ATOM 529 CB TYR B 34 -19.004 0.770 1.092 1.00 0.00 C ATOM 530 CG TYR B 34 -19.235 0.627 2.581 1.00 0.00 C ATOM 531 CD1 TYR B 34 -20.274 1.333 3.216 1.00 0.00 C ATOM 532 CD2 TYR B 34 -18.395 -0.209 3.335 1.00 0.00 C ATOM 533 CE1 TYR B 34 -20.442 1.237 4.611 1.00 0.00 C ATOM 534 CE2 TYR B 34 -18.562 -0.314 4.727 1.00 0.00 C ATOM 535 CZ TYR B 34 -19.571 0.430 5.378 1.00 0.00 C ATOM 536 OH TYR B 34 -19.697 0.398 6.734 1.00 0.00 O ATOM 0 H TYR B 34 -18.461 -1.588 0.867 1.00 0.00 H new ATOM 0 HA TYR B 34 -20.884 -0.083 0.452 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -17.947 0.601 0.888 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -19.224 1.798 0.804 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -20.943 1.949 2.633 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -17.617 -0.774 2.843 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -21.239 1.782 5.096 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -17.918 -0.965 5.300 1.00 0.00 H new ATOM 0 HH TYR B 34 -19.023 -0.206 7.111 1.00 0.00 H new