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=-0.000148 X(o=-0.00015,f=-0.00015) USER MOD Single : B 23 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : B 24 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= 0.581 K(o=0.58,f=-3.8!) USER MOD Single : B 30 THR OG1 : rot 64:sc= 0.972 USER MOD Single : B 32 HIS : no HE2:sc= 0.169 K(o=0.17,f=-1.8) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N VAL B 12 11.467 7.603 -4.252 1.00 0.00 N ATOM 136 CA VAL B 12 10.166 8.242 -4.448 1.00 0.00 C ATOM 137 C VAL B 12 9.077 7.166 -4.540 1.00 0.00 C ATOM 138 O VAL B 12 8.048 7.265 -3.873 1.00 0.00 O ATOM 139 CB VAL B 12 10.213 9.116 -5.724 1.00 0.00 C ATOM 140 CG1 VAL B 12 8.891 9.850 -5.988 1.00 0.00 C ATOM 141 CG2 VAL B 12 11.334 10.168 -5.659 1.00 0.00 C ATOM 0 HA VAL B 12 9.930 8.888 -3.603 1.00 0.00 H new ATOM 0 HB VAL B 12 10.404 8.417 -6.538 1.00 0.00 H new ATOM 0 HG11 VAL B 12 8.981 10.448 -6.895 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.089 9.122 -6.111 1.00 0.00 H new ATOM 0 HG13 VAL B 12 8.662 10.502 -5.145 1.00 0.00 H new ATOM 0 HG21 VAL B 12 11.331 10.760 -6.575 1.00 0.00 H new ATOM 0 HG22 VAL B 12 11.169 10.823 -4.803 1.00 0.00 H new ATOM 0 HG23 VAL B 12 12.297 9.668 -5.553 1.00 0.00 H new ATOM 151 N GLU B 13 9.320 6.105 -5.313 1.00 0.00 N ATOM 152 CA GLU B 13 8.361 5.023 -5.508 1.00 0.00 C ATOM 153 C GLU B 13 8.012 4.321 -4.201 1.00 0.00 C ATOM 154 O GLU B 13 6.846 3.986 -3.994 1.00 0.00 O ATOM 155 CB GLU B 13 8.913 3.985 -6.500 1.00 0.00 C ATOM 156 CG GLU B 13 8.998 4.495 -7.944 1.00 0.00 C ATOM 157 CD GLU B 13 10.043 5.591 -8.145 1.00 0.00 C ATOM 158 OE1 GLU B 13 11.186 5.442 -7.648 1.00 0.00 O ATOM 159 OE2 GLU B 13 9.786 6.550 -8.901 1.00 0.00 O ATOM 0 H GLU B 13 10.194 5.975 -5.823 1.00 0.00 H new ATOM 0 HA GLU B 13 7.454 5.477 -5.907 1.00 0.00 H new ATOM 0 HB2 GLU B 13 9.906 3.677 -6.174 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.280 3.098 -6.474 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.230 3.658 -8.603 1.00 0.00 H new ATOM 0 HG3 GLU B 13 8.022 4.876 -8.244 1.00 0.00 H new ATOM 166 N ASP B 14 8.990 4.129 -3.315 1.00 0.00 N ATOM 167 CA ASP B 14 8.763 3.447 -2.049 1.00 0.00 C ATOM 168 C ASP B 14 7.838 4.215 -1.117 1.00 0.00 C ATOM 169 O ASP B 14 6.931 3.640 -0.517 1.00 0.00 O ATOM 170 CB ASP B 14 10.095 3.159 -1.363 1.00 0.00 C ATOM 171 CG ASP B 14 9.894 2.141 -0.254 1.00 0.00 C ATOM 172 OD1 ASP B 14 9.318 1.073 -0.563 1.00 0.00 O ATOM 173 OD2 ASP B 14 10.507 2.293 0.827 1.00 0.00 O ATOM 0 H ASP B 14 9.951 4.440 -3.456 1.00 0.00 H new ATOM 0 HA ASP B 14 8.259 2.508 -2.280 1.00 0.00 H new ATOM 0 HB2 ASP B 14 10.814 2.781 -2.090 1.00 0.00 H new ATOM 0 HB3 ASP B 14 10.510 4.080 -0.953 1.00 0.00 H new ATOM 178 N LEU B 15 8.038 5.530 -1.042 1.00 0.00 N ATOM 179 CA LEU B 15 7.250 6.430 -0.215 1.00 0.00 C ATOM 180 C LEU B 15 5.782 6.362 -0.634 1.00 0.00 C ATOM 181 O LEU B 15 4.884 6.310 0.213 1.00 0.00 O ATOM 182 CB LEU B 15 7.836 7.846 -0.350 1.00 0.00 C ATOM 183 CG LEU B 15 6.954 8.945 0.262 1.00 0.00 C ATOM 184 CD1 LEU B 15 6.789 8.749 1.771 1.00 0.00 C ATOM 185 CD2 LEU B 15 7.560 10.327 0.003 1.00 0.00 C ATOM 0 H LEU B 15 8.771 6.006 -1.569 1.00 0.00 H new ATOM 0 HA LEU B 15 7.293 6.140 0.835 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.815 7.871 0.129 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.992 8.065 -1.406 1.00 0.00 H new ATOM 0 HG LEU B 15 5.975 8.878 -0.213 1.00 0.00 H new ATOM 0 HD11 LEU B 15 6.160 9.543 2.174 1.00 0.00 H new ATOM 0 HD12 LEU B 15 6.323 7.783 1.964 1.00 0.00 H new ATOM 0 HD13 LEU B 15 7.767 8.782 2.251 1.00 0.00 H new ATOM 0 HD21 LEU B 15 6.922 11.093 0.444 1.00 0.00 H new ATOM 0 HD22 LEU B 15 8.552 10.379 0.452 1.00 0.00 H new ATOM 0 HD23 LEU B 15 7.639 10.494 -1.071 1.00 0.00 H new ATOM 197 N ILE B 16 5.540 6.422 -1.943 1.00 0.00 N ATOM 198 CA ILE B 16 4.203 6.359 -2.507 1.00 0.00 C ATOM 199 C ILE B 16 3.625 4.958 -2.272 1.00 0.00 C ATOM 200 O ILE B 16 2.481 4.843 -1.831 1.00 0.00 O ATOM 201 CB ILE B 16 4.250 6.767 -3.997 1.00 0.00 C ATOM 202 CG1 ILE B 16 4.741 8.224 -4.192 1.00 0.00 C ATOM 203 CG2 ILE B 16 2.894 6.570 -4.693 1.00 0.00 C ATOM 204 CD1 ILE B 16 3.909 9.306 -3.497 1.00 0.00 C ATOM 0 H ILE B 16 6.276 6.516 -2.643 1.00 0.00 H new ATOM 0 HA ILE B 16 3.534 7.065 -2.015 1.00 0.00 H new ATOM 0 HB ILE B 16 4.974 6.101 -4.465 1.00 0.00 H new ATOM 0 HG12 ILE B 16 5.767 8.293 -3.831 1.00 0.00 H new ATOM 0 HG13 ILE B 16 4.764 8.440 -5.260 1.00 0.00 H new ATOM 0 HG21 ILE B 16 2.974 6.870 -5.738 1.00 0.00 H new ATOM 0 HG22 ILE B 16 2.606 5.520 -4.638 1.00 0.00 H new ATOM 0 HG23 ILE B 16 2.139 7.180 -4.198 1.00 0.00 H new ATOM 0 HD11 ILE B 16 4.342 10.285 -3.701 1.00 0.00 H new ATOM 0 HD12 ILE B 16 2.886 9.276 -3.873 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.905 9.127 -2.422 1.00 0.00 H new ATOM 216 N ARG B 17 4.409 3.894 -2.482 1.00 0.00 N ATOM 217 CA ARG B 17 3.960 2.515 -2.298 1.00 0.00 C ATOM 218 C ARG B 17 3.459 2.278 -0.884 1.00 0.00 C ATOM 219 O ARG B 17 2.366 1.727 -0.730 1.00 0.00 O ATOM 220 CB ARG B 17 5.095 1.527 -2.641 1.00 0.00 C ATOM 221 CG ARG B 17 4.651 0.057 -2.558 1.00 0.00 C ATOM 222 CD ARG B 17 4.845 -0.623 -1.199 1.00 0.00 C ATOM 223 NE ARG B 17 6.149 -1.288 -1.096 1.00 0.00 N ATOM 224 CZ ARG B 17 6.383 -2.573 -1.383 1.00 0.00 C ATOM 225 NH1 ARG B 17 5.498 -3.325 -2.033 1.00 0.00 N ATOM 226 NH2 ARG B 17 7.523 -3.111 -0.984 1.00 0.00 N ATOM 0 H ARG B 17 5.380 3.970 -2.787 1.00 0.00 H new ATOM 0 HA ARG B 17 3.127 2.343 -2.979 1.00 0.00 H new ATOM 0 HB2 ARG B 17 5.460 1.735 -3.647 1.00 0.00 H new ATOM 0 HB3 ARG B 17 5.930 1.689 -1.959 1.00 0.00 H new ATOM 0 HG2 ARG B 17 3.595 0.001 -2.824 1.00 0.00 H new ATOM 0 HG3 ARG B 17 5.200 -0.511 -3.309 1.00 0.00 H new ATOM 0 HD2 ARG B 17 4.753 0.119 -0.406 1.00 0.00 H new ATOM 0 HD3 ARG B 17 4.052 -1.355 -1.044 1.00 0.00 H new ATOM 0 HE ARG B 17 6.939 -0.726 -0.781 1.00 0.00 H new ATOM 0 HH11 ARG B 17 4.608 -2.924 -2.329 1.00 0.00 H new ATOM 0 HH12 ARG B 17 5.710 -4.302 -2.235 1.00 0.00 H new ATOM 0 HH21 ARG B 17 8.200 -2.548 -0.470 1.00 0.00 H new ATOM 0 HH22 ARG B 17 7.725 -4.089 -1.190 1.00 0.00 H new ATOM 240 N PHE B 18 4.237 2.686 0.122 1.00 0.00 N ATOM 241 CA PHE B 18 3.882 2.505 1.522 1.00 0.00 C ATOM 242 C PHE B 18 2.558 3.186 1.874 1.00 0.00 C ATOM 243 O PHE B 18 1.873 2.731 2.790 1.00 0.00 O ATOM 244 CB PHE B 18 5.026 2.985 2.428 1.00 0.00 C ATOM 245 CG PHE B 18 4.771 2.734 3.906 1.00 0.00 C ATOM 246 CD1 PHE B 18 4.760 1.418 4.408 1.00 0.00 C ATOM 247 CD2 PHE B 18 4.473 3.807 4.768 1.00 0.00 C ATOM 248 CE1 PHE B 18 4.431 1.171 5.754 1.00 0.00 C ATOM 249 CE2 PHE B 18 4.161 3.563 6.118 1.00 0.00 C ATOM 250 CZ PHE B 18 4.131 2.245 6.610 1.00 0.00 C ATOM 0 H PHE B 18 5.133 3.152 -0.018 1.00 0.00 H new ATOM 0 HA PHE B 18 3.733 1.439 1.694 1.00 0.00 H new ATOM 0 HB2 PHE B 18 5.947 2.482 2.135 1.00 0.00 H new ATOM 0 HB3 PHE B 18 5.182 4.052 2.270 1.00 0.00 H new ATOM 0 HD1 PHE B 18 5.006 0.593 3.756 1.00 0.00 H new ATOM 0 HD2 PHE B 18 4.484 4.819 4.392 1.00 0.00 H new ATOM 0 HE1 PHE B 18 4.409 0.158 6.129 1.00 0.00 H new ATOM 0 HE2 PHE B 18 3.944 4.389 6.778 1.00 0.00 H new ATOM 0 HZ PHE B 18 3.878 2.059 7.643 1.00 0.00 H new ATOM 260 N TYR B 19 2.179 4.253 1.169 1.00 0.00 N ATOM 261 CA TYR B 19 0.932 4.961 1.413 1.00 0.00 C ATOM 262 C TYR B 19 -0.218 4.259 0.689 1.00 0.00 C ATOM 263 O TYR B 19 -1.229 3.894 1.292 1.00 0.00 O ATOM 264 CB TYR B 19 1.068 6.407 0.925 1.00 0.00 C ATOM 265 CG TYR B 19 -0.006 7.324 1.465 1.00 0.00 C ATOM 266 CD1 TYR B 19 0.104 7.832 2.773 1.00 0.00 C ATOM 267 CD2 TYR B 19 -1.106 7.677 0.663 1.00 0.00 C ATOM 268 CE1 TYR B 19 -0.901 8.663 3.295 1.00 0.00 C ATOM 269 CE2 TYR B 19 -2.104 8.518 1.179 1.00 0.00 C ATOM 270 CZ TYR B 19 -2.015 9.000 2.499 1.00 0.00 C ATOM 271 OH TYR B 19 -3.002 9.801 2.983 1.00 0.00 O ATOM 0 H TYR B 19 2.734 4.648 0.410 1.00 0.00 H new ATOM 0 HA TYR B 19 0.716 4.963 2.481 1.00 0.00 H new ATOM 0 HB2 TYR B 19 2.045 6.791 1.218 1.00 0.00 H new ATOM 0 HB3 TYR B 19 1.033 6.420 -0.164 1.00 0.00 H new ATOM 0 HD1 TYR B 19 0.964 7.582 3.377 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -1.182 7.302 -0.347 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -0.821 9.043 4.303 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -2.944 8.797 0.561 1.00 0.00 H new ATOM 0 HH TYR B 19 -3.688 9.927 2.295 1.00 0.00 H new ATOM 281 N ASN B 20 -0.026 4.040 -0.612 1.00 0.00 N ATOM 282 CA ASN B 20 -0.982 3.413 -1.507 1.00 0.00 C ATOM 283 C ASN B 20 -1.407 2.013 -1.076 1.00 0.00 C ATOM 284 O ASN B 20 -2.555 1.654 -1.306 1.00 0.00 O ATOM 285 CB ASN B 20 -0.386 3.346 -2.915 1.00 0.00 C ATOM 286 CG ASN B 20 -1.406 2.767 -3.894 1.00 0.00 C ATOM 287 OD1 ASN B 20 -2.463 3.346 -4.139 1.00 0.00 O ATOM 288 ND2 ASN B 20 -1.124 1.620 -4.482 1.00 0.00 N ATOM 0 H ASN B 20 0.837 4.308 -1.084 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.879 4.031 -1.482 1.00 0.00 H new ATOM 0 HB2 ASN B 20 -0.086 4.343 -3.238 1.00 0.00 H new ATOM 0 HB3 ASN B 20 0.513 2.729 -2.908 1.00 0.00 H new ATOM 0 HD21 ASN B 20 -1.784 1.210 -5.143 1.00 0.00 H new ATOM 0 HD22 ASN B 20 -0.246 1.143 -4.276 1.00 0.00 H new ATOM 295 N ASP B 21 -0.548 1.239 -0.409 1.00 0.00 N ATOM 296 CA ASP B 21 -0.889 -0.126 0.024 1.00 0.00 C ATOM 297 C ASP B 21 -2.081 -0.141 0.991 1.00 0.00 C ATOM 298 O ASP B 21 -2.950 -1.004 0.864 1.00 0.00 O ATOM 299 CB ASP B 21 0.330 -0.826 0.633 1.00 0.00 C ATOM 300 CG ASP B 21 0.068 -2.306 0.931 1.00 0.00 C ATOM 301 OD1 ASP B 21 -0.079 -3.061 -0.063 1.00 0.00 O ATOM 302 OD2 ASP B 21 0.302 -2.767 2.075 1.00 0.00 O ATOM 0 H ASP B 21 0.395 1.533 -0.154 1.00 0.00 H new ATOM 0 HA ASP B 21 -1.192 -0.683 -0.863 1.00 0.00 H new ATOM 0 HB2 ASP B 21 1.174 -0.740 -0.052 1.00 0.00 H new ATOM 0 HB3 ASP B 21 0.614 -0.318 1.554 1.00 0.00 H new ATOM 307 N LEU B 22 -2.208 0.875 1.858 1.00 0.00 N ATOM 308 CA LEU B 22 -3.320 0.976 2.811 1.00 0.00 C ATOM 309 C LEU B 22 -4.599 1.235 2.029 1.00 0.00 C ATOM 310 O LEU B 22 -5.657 0.665 2.313 1.00 0.00 O ATOM 311 CB LEU B 22 -3.149 2.134 3.819 1.00 0.00 C ATOM 312 CG LEU B 22 -2.081 1.878 4.894 1.00 0.00 C ATOM 313 CD1 LEU B 22 -0.696 2.299 4.403 1.00 0.00 C ATOM 314 CD2 LEU B 22 -2.383 2.641 6.186 1.00 0.00 C ATOM 0 H LEU B 22 -1.544 1.647 1.917 1.00 0.00 H new ATOM 0 HA LEU B 22 -3.350 0.042 3.372 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.890 3.041 3.273 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -4.105 2.319 4.309 1.00 0.00 H new ATOM 0 HG LEU B 22 -2.097 0.807 5.095 1.00 0.00 H new ATOM 0 HD11 LEU B 22 0.041 2.107 5.183 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -0.437 1.728 3.511 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -0.702 3.362 4.164 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -1.605 2.434 6.921 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.411 3.711 5.979 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -3.348 2.322 6.580 1.00 0.00 H new ATOM 326 N GLN B 23 -4.503 2.150 1.067 1.00 0.00 N ATOM 327 CA GLN B 23 -5.609 2.538 0.217 1.00 0.00 C ATOM 328 C GLN B 23 -6.027 1.344 -0.638 1.00 0.00 C ATOM 329 O GLN B 23 -7.223 1.131 -0.825 1.00 0.00 O ATOM 330 CB GLN B 23 -5.221 3.752 -0.645 1.00 0.00 C ATOM 331 CG GLN B 23 -4.693 4.928 0.196 1.00 0.00 C ATOM 332 CD GLN B 23 -4.350 6.132 -0.674 1.00 0.00 C ATOM 333 OE1 GLN B 23 -3.569 6.032 -1.619 1.00 0.00 O ATOM 334 NE2 GLN B 23 -4.886 7.294 -0.351 1.00 0.00 N ATOM 0 H GLN B 23 -3.637 2.647 0.859 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.460 2.837 0.828 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.459 3.454 -1.365 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -6.089 4.080 -1.217 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -5.443 5.214 0.934 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -3.807 4.613 0.747 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -5.532 7.357 0.436 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -4.655 8.129 -0.889 1.00 0.00 H new ATOM 343 N GLN B 24 -5.074 0.527 -1.099 1.00 0.00 N ATOM 344 CA GLN B 24 -5.315 -0.651 -1.917 1.00 0.00 C ATOM 345 C GLN B 24 -6.129 -1.671 -1.123 1.00 0.00 C ATOM 346 O GLN B 24 -7.039 -2.281 -1.683 1.00 0.00 O ATOM 347 CB GLN B 24 -3.985 -1.236 -2.418 1.00 0.00 C ATOM 348 CG GLN B 24 -4.176 -2.220 -3.581 1.00 0.00 C ATOM 349 CD GLN B 24 -2.907 -3.003 -3.905 1.00 0.00 C ATOM 350 OE1 GLN B 24 -1.783 -2.511 -3.800 1.00 0.00 O ATOM 351 NE2 GLN B 24 -3.043 -4.227 -4.376 1.00 0.00 N ATOM 0 H GLN B 24 -4.085 0.678 -0.903 1.00 0.00 H new ATOM 0 HA GLN B 24 -5.895 -0.374 -2.797 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -3.332 -0.424 -2.737 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -3.483 -1.744 -1.595 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -4.975 -2.918 -3.333 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -4.495 -1.671 -4.467 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -3.972 -4.639 -4.465 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -2.219 -4.762 -4.651 1.00 0.00 H new ATOM 360 N TYR B 25 -5.828 -1.830 0.166 1.00 0.00 N ATOM 361 CA TYR B 25 -6.529 -2.733 1.076 1.00 0.00 C ATOM 362 C TYR B 25 -7.972 -2.257 1.152 1.00 0.00 C ATOM 363 O TYR B 25 -8.876 -2.996 0.765 1.00 0.00 O ATOM 364 CB TYR B 25 -5.810 -2.761 2.432 1.00 0.00 C ATOM 365 CG TYR B 25 -6.342 -3.790 3.408 1.00 0.00 C ATOM 366 CD1 TYR B 25 -6.169 -5.162 3.147 1.00 0.00 C ATOM 367 CD2 TYR B 25 -6.982 -3.380 4.591 1.00 0.00 C ATOM 368 CE1 TYR B 25 -6.628 -6.121 4.066 1.00 0.00 C ATOM 369 CE2 TYR B 25 -7.431 -4.334 5.519 1.00 0.00 C ATOM 370 CZ TYR B 25 -7.261 -5.710 5.257 1.00 0.00 C ATOM 371 OH TYR B 25 -7.746 -6.640 6.120 1.00 0.00 O ATOM 0 H TYR B 25 -5.069 -1.320 0.617 1.00 0.00 H new ATOM 0 HA TYR B 25 -6.529 -3.765 0.725 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -4.751 -2.954 2.263 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -5.885 -1.774 2.888 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -5.682 -5.479 2.237 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -7.129 -2.328 4.787 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -6.496 -7.173 3.860 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -7.907 -4.014 6.434 1.00 0.00 H new ATOM 0 HH TYR B 25 -8.151 -6.191 6.891 1.00 0.00 H new ATOM 381 N LEU B 26 -8.189 -0.960 1.410 1.00 0.00 N ATOM 382 CA LEU B 26 -9.550 -0.422 1.475 1.00 0.00 C ATOM 383 C LEU B 26 -10.259 -0.487 0.120 1.00 0.00 C ATOM 384 O LEU B 26 -11.485 -0.545 0.052 1.00 0.00 O ATOM 385 CB LEU B 26 -9.503 1.045 1.950 1.00 0.00 C ATOM 386 CG LEU B 26 -9.115 1.235 3.426 1.00 0.00 C ATOM 387 CD1 LEU B 26 -8.649 2.671 3.688 1.00 0.00 C ATOM 388 CD2 LEU B 26 -10.292 0.904 4.347 1.00 0.00 C ATOM 0 H LEU B 26 -7.451 -0.275 1.574 1.00 0.00 H new ATOM 0 HA LEU B 26 -10.112 -1.035 2.179 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.792 1.590 1.329 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -10.481 1.497 1.785 1.00 0.00 H new ATOM 0 HG LEU B 26 -8.294 0.551 3.640 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -8.380 2.780 4.739 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -7.781 2.891 3.067 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -9.454 3.365 3.445 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.993 1.046 5.385 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -11.130 1.562 4.118 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -10.593 -0.133 4.195 1.00 0.00 H new ATOM 400 N ASN B 27 -9.508 -0.684 -0.952 1.00 0.00 N ATOM 401 CA ASN B 27 -10.026 -0.760 -2.313 1.00 0.00 C ATOM 402 C ASN B 27 -10.487 -2.131 -2.741 1.00 0.00 C ATOM 403 O ASN B 27 -11.108 -2.264 -3.793 1.00 0.00 O ATOM 404 CB ASN B 27 -9.004 -0.254 -3.334 1.00 0.00 C ATOM 405 CG ASN B 27 -9.666 0.633 -4.366 1.00 0.00 C ATOM 406 OD1 ASN B 27 -9.880 0.248 -5.511 1.00 0.00 O ATOM 407 ND2 ASN B 27 -9.941 1.872 -4.010 1.00 0.00 N ATOM 0 H ASN B 27 -8.496 -0.799 -0.901 1.00 0.00 H new ATOM 0 HA ASN B 27 -10.905 -0.115 -2.292 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -8.217 0.301 -2.823 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -8.528 -1.101 -3.828 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -10.336 2.522 -4.689 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -9.759 2.181 -3.055 1.00 0.00 H new ATOM 414 N VAL B 28 -10.229 -3.137 -1.925 1.00 0.00 N ATOM 415 CA VAL B 28 -10.618 -4.517 -2.175 1.00 0.00 C ATOM 416 C VAL B 28 -11.372 -5.063 -0.965 1.00 0.00 C ATOM 417 O VAL B 28 -12.112 -6.033 -1.085 1.00 0.00 O ATOM 418 CB VAL B 28 -9.367 -5.338 -2.558 1.00 0.00 C ATOM 419 CG1 VAL B 28 -9.697 -6.775 -2.975 1.00 0.00 C ATOM 420 CG2 VAL B 28 -8.589 -4.698 -3.723 1.00 0.00 C ATOM 0 H VAL B 28 -9.729 -3.015 -1.044 1.00 0.00 H new ATOM 0 HA VAL B 28 -11.305 -4.586 -3.019 1.00 0.00 H new ATOM 0 HB VAL B 28 -8.763 -5.349 -1.651 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -8.777 -7.300 -3.232 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -10.190 -7.289 -2.150 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -10.360 -6.760 -3.840 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -7.718 -5.309 -3.958 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -9.234 -4.634 -4.599 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -8.264 -3.698 -3.437 1.00 0.00 H new ATOM 430 N VAL B 29 -11.299 -4.371 0.170 1.00 0.00 N ATOM 431 CA VAL B 29 -11.961 -4.813 1.387 1.00 0.00 C ATOM 432 C VAL B 29 -13.347 -4.188 1.441 1.00 0.00 C ATOM 433 O VAL B 29 -14.363 -4.874 1.297 1.00 0.00 O ATOM 434 CB VAL B 29 -11.024 -4.577 2.593 1.00 0.00 C ATOM 435 CG1 VAL B 29 -11.753 -4.788 3.927 1.00 0.00 C ATOM 436 CG2 VAL B 29 -9.854 -5.568 2.546 1.00 0.00 C ATOM 0 H VAL B 29 -10.783 -3.496 0.268 1.00 0.00 H new ATOM 0 HA VAL B 29 -12.147 -5.887 1.413 1.00 0.00 H new ATOM 0 HB VAL B 29 -10.673 -3.547 2.529 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -11.061 -4.613 4.751 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -12.588 -4.091 4.000 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -12.128 -5.810 3.979 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -9.197 -5.396 3.399 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -10.239 -6.587 2.584 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -9.294 -5.426 1.622 1.00 0.00 H new ATOM 446 N THR B 30 -13.412 -2.869 1.560 1.00 0.00 N ATOM 447 CA THR B 30 -14.694 -2.171 1.614 1.00 0.00 C ATOM 448 C THR B 30 -15.398 -2.275 0.259 1.00 0.00 C ATOM 449 O THR B 30 -16.606 -2.509 0.209 1.00 0.00 O ATOM 450 CB THR B 30 -14.550 -0.714 2.093 1.00 0.00 C ATOM 451 OG1 THR B 30 -13.204 -0.326 2.289 1.00 0.00 O ATOM 452 CG2 THR B 30 -15.281 -0.468 3.406 1.00 0.00 C ATOM 0 H THR B 30 -12.596 -2.260 1.621 1.00 0.00 H new ATOM 0 HA THR B 30 -15.319 -2.660 2.361 1.00 0.00 H new ATOM 0 HB THR B 30 -14.990 -0.121 1.291 1.00 0.00 H new ATOM 0 HG1 THR B 30 -12.728 -0.353 1.433 1.00 0.00 H new ATOM 0 HG21 THR B 30 -15.152 0.572 3.705 1.00 0.00 H new ATOM 0 HG22 THR B 30 -16.342 -0.679 3.277 1.00 0.00 H new ATOM 0 HG23 THR B 30 -14.873 -1.121 4.178 1.00 0.00 H new ATOM 460 N ARG B 31 -14.635 -2.333 -0.836 1.00 0.00 N ATOM 461 CA ARG B 31 -15.167 -2.447 -2.192 1.00 0.00 C ATOM 462 C ARG B 31 -15.769 -3.830 -2.490 1.00 0.00 C ATOM 463 O ARG B 31 -16.249 -4.057 -3.599 1.00 0.00 O ATOM 464 CB ARG B 31 -14.063 -2.066 -3.184 1.00 0.00 C ATOM 465 CG ARG B 31 -14.624 -1.423 -4.458 1.00 0.00 C ATOM 466 CD ARG B 31 -13.502 -0.847 -5.330 1.00 0.00 C ATOM 467 NE ARG B 31 -14.048 -0.123 -6.485 1.00 0.00 N ATOM 468 CZ ARG B 31 -13.345 0.572 -7.384 1.00 0.00 C ATOM 469 NH1 ARG B 31 -12.021 0.635 -7.315 1.00 0.00 N ATOM 470 NH2 ARG B 31 -13.972 1.209 -8.365 1.00 0.00 N ATOM 0 H ARG B 31 -13.616 -2.301 -0.802 1.00 0.00 H new ATOM 0 HA ARG B 31 -16.003 -1.756 -2.297 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -13.370 -1.374 -2.705 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -13.493 -2.956 -3.449 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -15.185 -2.165 -5.026 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -15.323 -0.631 -4.191 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -12.884 -0.175 -4.735 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -12.855 -1.654 -5.675 1.00 0.00 H new ATOM 0 HE ARG B 31 -15.059 -0.154 -6.613 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -11.526 0.149 -6.568 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -11.499 1.170 -8.009 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -14.989 1.168 -8.432 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -13.437 1.740 -9.052 1.00 0.00 H new ATOM 484 N HIS B 32 -15.751 -4.746 -1.520 1.00 0.00 N ATOM 485 CA HIS B 32 -16.287 -6.098 -1.608 1.00 0.00 C ATOM 486 C HIS B 32 -17.351 -6.315 -0.515 1.00 0.00 C ATOM 487 O HIS B 32 -17.935 -7.396 -0.415 1.00 0.00 O ATOM 488 CB HIS B 32 -15.113 -7.084 -1.506 1.00 0.00 C ATOM 489 CG HIS B 32 -15.401 -8.489 -1.972 1.00 0.00 C ATOM 490 ND1 HIS B 32 -16.331 -9.360 -1.451 1.00 0.00 N ATOM 491 CD2 HIS B 32 -14.763 -9.127 -2.998 1.00 0.00 C ATOM 492 CE1 HIS B 32 -16.274 -10.495 -2.159 1.00 0.00 C ATOM 493 NE2 HIS B 32 -15.334 -10.404 -3.120 1.00 0.00 N ATOM 0 H HIS B 32 -15.340 -4.551 -0.607 1.00 0.00 H new ATOM 0 HA HIS B 32 -16.790 -6.264 -2.561 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -14.280 -6.691 -2.088 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -14.785 -7.125 -0.467 1.00 0.00 H new ATOM 0 HD1 HIS B 32 -16.953 -9.174 -0.665 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -13.966 -8.723 -3.604 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -16.894 -11.362 -1.984 1.00 0.00 H new ATOM 501 N ARG B 33 -17.659 -5.303 0.306 1.00 0.00 N ATOM 502 CA ARG B 33 -18.640 -5.396 1.390 1.00 0.00 C ATOM 503 C ARG B 33 -19.597 -4.224 1.308 1.00 0.00 C ATOM 504 O ARG B 33 -20.805 -4.424 1.214 1.00 0.00 O ATOM 505 CB ARG B 33 -17.919 -5.465 2.752 1.00 0.00 C ATOM 506 CG ARG B 33 -16.959 -6.659 2.876 1.00 0.00 C ATOM 507 CD ARG B 33 -17.692 -8.005 2.895 1.00 0.00 C ATOM 508 NE ARG B 33 -18.017 -8.411 4.268 1.00 0.00 N ATOM 509 CZ ARG B 33 -17.232 -9.157 5.055 1.00 0.00 C ATOM 510 NH1 ARG B 33 -16.116 -9.716 4.585 1.00 0.00 N ATOM 511 NH2 ARG B 33 -17.589 -9.343 6.315 1.00 0.00 N ATOM 0 H ARG B 33 -17.226 -4.383 0.233 1.00 0.00 H new ATOM 0 HA ARG B 33 -19.224 -6.311 1.287 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -17.360 -4.542 2.906 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -18.663 -5.523 3.546 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -16.257 -6.644 2.043 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -16.373 -6.556 3.789 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -18.607 -7.932 2.308 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -17.071 -8.767 2.424 1.00 0.00 H new ATOM 0 HE ARG B 33 -18.910 -8.101 4.652 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -15.848 -9.578 3.611 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -15.531 -10.281 5.200 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -18.448 -8.922 6.669 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -17.006 -9.908 6.932 1.00 0.00 H new ATOM 525 N TYR B 34 -19.060 -3.017 1.422 1.00 0.00 N ATOM 526 CA TYR B 34 -19.804 -1.781 1.353 1.00 0.00 C ATOM 527 C TYR B 34 -20.160 -1.557 -0.122 1.00 0.00 C ATOM 528 O TYR B 34 -21.329 -1.461 -0.475 1.00 0.00 O ATOM 529 CB TYR B 34 -18.910 -0.698 1.965 1.00 0.00 C ATOM 530 CG TYR B 34 -19.535 0.665 2.095 1.00 0.00 C ATOM 531 CD1 TYR B 34 -19.397 1.569 1.032 1.00 0.00 C ATOM 532 CD2 TYR B 34 -20.202 1.049 3.276 1.00 0.00 C ATOM 533 CE1 TYR B 34 -19.941 2.853 1.131 1.00 0.00 C ATOM 534 CE2 TYR B 34 -20.740 2.344 3.388 1.00 0.00 C ATOM 535 CZ TYR B 34 -20.618 3.246 2.307 1.00 0.00 C ATOM 536 OH TYR B 34 -21.145 4.494 2.395 1.00 0.00 O ATOM 0 H TYR B 34 -18.061 -2.874 1.570 1.00 0.00 H new ATOM 0 HA TYR B 34 -20.741 -1.778 1.909 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -18.594 -1.029 2.954 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -18.010 -0.609 1.357 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -18.870 1.273 0.137 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -20.300 0.350 4.094 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -19.844 3.545 0.308 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -21.243 2.647 4.294 1.00 0.00 H new ATOM 0 HH TYR B 34 -21.578 4.606 3.267 1.00 0.00 H new