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= 0.703 K(o=0.7,f=0) USER MOD Single : B 23 GLN : amide:sc= -0.0193 K(o=-0.019,f=-2.9!) USER MOD Single : B 24 GLN : amide:sc= 0 X(o=0,f=-0.026) 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) USER MOD Single : B 30 THR OG1 : rot -117:sc= 0.135 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 11.274 7.955 -4.503 1.00 0.00 N ATOM 136 CA VAL B 12 9.928 8.422 -4.168 1.00 0.00 C ATOM 137 C VAL B 12 8.915 7.274 -4.273 1.00 0.00 C ATOM 138 O VAL B 12 8.094 7.107 -3.374 1.00 0.00 O ATOM 139 CB VAL B 12 9.514 9.618 -5.064 1.00 0.00 C ATOM 140 CG1 VAL B 12 8.420 10.446 -4.374 1.00 0.00 C ATOM 141 CG2 VAL B 12 10.676 10.567 -5.404 1.00 0.00 C ATOM 0 HA VAL B 12 9.937 8.771 -3.135 1.00 0.00 H new ATOM 0 HB VAL B 12 9.157 9.174 -5.993 1.00 0.00 H new ATOM 0 HG11 VAL B 12 8.139 11.282 -5.014 1.00 0.00 H new ATOM 0 HG12 VAL B 12 7.548 9.818 -4.193 1.00 0.00 H new ATOM 0 HG13 VAL B 12 8.796 10.826 -3.424 1.00 0.00 H new ATOM 0 HG21 VAL B 12 10.311 11.379 -6.033 1.00 0.00 H new ATOM 0 HG22 VAL B 12 11.090 10.979 -4.484 1.00 0.00 H new ATOM 0 HG23 VAL B 12 11.452 10.016 -5.936 1.00 0.00 H new ATOM 151 N GLU B 13 9.041 6.400 -5.280 1.00 0.00 N ATOM 152 CA GLU B 13 8.108 5.292 -5.450 1.00 0.00 C ATOM 153 C GLU B 13 8.083 4.314 -4.269 1.00 0.00 C ATOM 154 O GLU B 13 7.041 3.720 -4.002 1.00 0.00 O ATOM 155 CB GLU B 13 8.320 4.595 -6.791 1.00 0.00 C ATOM 156 CG GLU B 13 9.621 3.801 -6.931 1.00 0.00 C ATOM 157 CD GLU B 13 9.657 3.075 -8.274 1.00 0.00 C ATOM 158 OE1 GLU B 13 8.911 2.085 -8.446 1.00 0.00 O ATOM 159 OE2 GLU B 13 10.556 3.379 -9.088 1.00 0.00 O ATOM 0 H GLU B 13 9.778 6.443 -5.984 1.00 0.00 H new ATOM 0 HA GLU B 13 7.110 5.730 -5.460 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.483 3.918 -6.964 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.289 5.347 -7.579 1.00 0.00 H new ATOM 0 HG2 GLU B 13 10.476 4.473 -6.850 1.00 0.00 H new ATOM 0 HG3 GLU B 13 9.704 3.080 -6.118 1.00 0.00 H new ATOM 166 N ASP B 14 9.198 4.148 -3.551 1.00 0.00 N ATOM 167 CA ASP B 14 9.305 3.253 -2.393 1.00 0.00 C ATOM 168 C ASP B 14 8.479 3.771 -1.211 1.00 0.00 C ATOM 169 O ASP B 14 8.036 3.005 -0.347 1.00 0.00 O ATOM 170 CB ASP B 14 10.775 3.132 -1.989 1.00 0.00 C ATOM 171 CG ASP B 14 10.947 2.387 -0.675 1.00 0.00 C ATOM 172 OD1 ASP B 14 10.637 1.174 -0.667 1.00 0.00 O ATOM 173 OD2 ASP B 14 11.639 2.936 0.211 1.00 0.00 O ATOM 0 H ASP B 14 10.067 4.640 -3.761 1.00 0.00 H new ATOM 0 HA ASP B 14 8.912 2.275 -2.670 1.00 0.00 H new ATOM 0 HB2 ASP B 14 11.325 2.613 -2.774 1.00 0.00 H new ATOM 0 HB3 ASP B 14 11.209 4.128 -1.900 1.00 0.00 H new ATOM 178 N LEU B 15 8.233 5.079 -1.198 1.00 0.00 N ATOM 179 CA LEU B 15 7.472 5.795 -0.196 1.00 0.00 C ATOM 180 C LEU B 15 6.023 5.988 -0.675 1.00 0.00 C ATOM 181 O LEU B 15 5.107 6.080 0.143 1.00 0.00 O ATOM 182 CB LEU B 15 8.237 7.099 0.077 1.00 0.00 C ATOM 183 CG LEU B 15 7.659 7.948 1.211 1.00 0.00 C ATOM 184 CD1 LEU B 15 7.558 7.187 2.540 1.00 0.00 C ATOM 185 CD2 LEU B 15 8.548 9.180 1.412 1.00 0.00 C ATOM 0 H LEU B 15 8.582 5.696 -1.931 1.00 0.00 H new ATOM 0 HA LEU B 15 7.379 5.250 0.743 1.00 0.00 H new ATOM 0 HB2 LEU B 15 9.273 6.855 0.314 1.00 0.00 H new ATOM 0 HB3 LEU B 15 8.251 7.695 -0.835 1.00 0.00 H new ATOM 0 HG LEU B 15 6.646 8.228 0.921 1.00 0.00 H new ATOM 0 HD11 LEU B 15 7.141 7.843 3.304 1.00 0.00 H new ATOM 0 HD12 LEU B 15 6.911 6.319 2.414 1.00 0.00 H new ATOM 0 HD13 LEU B 15 8.551 6.858 2.847 1.00 0.00 H new ATOM 0 HD21 LEU B 15 8.144 9.792 2.219 1.00 0.00 H new ATOM 0 HD22 LEU B 15 9.558 8.862 1.669 1.00 0.00 H new ATOM 0 HD23 LEU B 15 8.574 9.764 0.492 1.00 0.00 H new ATOM 197 N ILE B 16 5.783 5.974 -1.992 1.00 0.00 N ATOM 198 CA ILE B 16 4.457 6.108 -2.598 1.00 0.00 C ATOM 199 C ILE B 16 3.724 4.788 -2.387 1.00 0.00 C ATOM 200 O ILE B 16 2.595 4.794 -1.893 1.00 0.00 O ATOM 201 CB ILE B 16 4.576 6.450 -4.106 1.00 0.00 C ATOM 202 CG1 ILE B 16 5.053 7.907 -4.256 1.00 0.00 C ATOM 203 CG2 ILE B 16 3.262 6.256 -4.892 1.00 0.00 C ATOM 204 CD1 ILE B 16 5.476 8.317 -5.672 1.00 0.00 C ATOM 0 H ILE B 16 6.527 5.866 -2.682 1.00 0.00 H new ATOM 0 HA ILE B 16 3.902 6.923 -2.133 1.00 0.00 H new ATOM 0 HB ILE B 16 5.296 5.752 -4.532 1.00 0.00 H new ATOM 0 HG12 ILE B 16 4.252 8.570 -3.928 1.00 0.00 H new ATOM 0 HG13 ILE B 16 5.895 8.067 -3.583 1.00 0.00 H new ATOM 0 HG21 ILE B 16 3.423 6.514 -5.939 1.00 0.00 H new ATOM 0 HG22 ILE B 16 2.945 5.216 -4.820 1.00 0.00 H new ATOM 0 HG23 ILE B 16 2.489 6.901 -4.474 1.00 0.00 H new ATOM 0 HD11 ILE B 16 5.794 9.360 -5.669 1.00 0.00 H new ATOM 0 HD12 ILE B 16 6.302 7.687 -6.002 1.00 0.00 H new ATOM 0 HD13 ILE B 16 4.633 8.197 -6.353 1.00 0.00 H new ATOM 216 N ARG B 17 4.351 3.660 -2.746 1.00 0.00 N ATOM 217 CA ARG B 17 3.744 2.339 -2.600 1.00 0.00 C ATOM 218 C ARG B 17 3.411 2.028 -1.147 1.00 0.00 C ATOM 219 O ARG B 17 2.328 1.509 -0.886 1.00 0.00 O ATOM 220 CB ARG B 17 4.625 1.261 -3.251 1.00 0.00 C ATOM 221 CG ARG B 17 5.974 1.040 -2.541 1.00 0.00 C ATOM 222 CD ARG B 17 6.928 0.190 -3.383 1.00 0.00 C ATOM 223 NE ARG B 17 6.439 -1.191 -3.471 1.00 0.00 N ATOM 224 CZ ARG B 17 7.008 -2.301 -2.997 1.00 0.00 C ATOM 225 NH1 ARG B 17 8.213 -2.268 -2.437 1.00 0.00 N ATOM 226 NH2 ARG B 17 6.323 -3.433 -3.064 1.00 0.00 N ATOM 0 H ARG B 17 5.290 3.642 -3.144 1.00 0.00 H new ATOM 0 HA ARG B 17 2.793 2.341 -3.132 1.00 0.00 H new ATOM 0 HB2 ARG B 17 4.076 0.319 -3.267 1.00 0.00 H new ATOM 0 HB3 ARG B 17 4.813 1.538 -4.288 1.00 0.00 H new ATOM 0 HG2 ARG B 17 6.436 2.005 -2.331 1.00 0.00 H new ATOM 0 HG3 ARG B 17 5.804 0.552 -1.581 1.00 0.00 H new ATOM 0 HD2 ARG B 17 7.018 0.615 -4.383 1.00 0.00 H new ATOM 0 HD3 ARG B 17 7.924 0.203 -2.940 1.00 0.00 H new ATOM 0 HE ARG B 17 5.551 -1.319 -3.956 1.00 0.00 H new ATOM 0 HH11 ARG B 17 8.718 -1.385 -2.364 1.00 0.00 H new ATOM 0 HH12 ARG B 17 8.633 -3.126 -2.080 1.00 0.00 H new ATOM 0 HH21 ARG B 17 5.387 -3.440 -3.470 1.00 0.00 H new ATOM 0 HH22 ARG B 17 6.731 -4.298 -2.710 1.00 0.00 H new ATOM 240 N PHE B 18 4.264 2.451 -0.212 1.00 0.00 N ATOM 241 CA PHE B 18 4.055 2.233 1.212 1.00 0.00 C ATOM 242 C PHE B 18 2.766 2.923 1.670 1.00 0.00 C ATOM 243 O PHE B 18 2.062 2.399 2.535 1.00 0.00 O ATOM 244 CB PHE B 18 5.290 2.747 1.970 1.00 0.00 C ATOM 245 CG PHE B 18 5.233 2.698 3.489 1.00 0.00 C ATOM 246 CD1 PHE B 18 4.622 1.624 4.165 1.00 0.00 C ATOM 247 CD2 PHE B 18 5.824 3.734 4.239 1.00 0.00 C ATOM 248 CE1 PHE B 18 4.593 1.595 5.568 1.00 0.00 C ATOM 249 CE2 PHE B 18 5.815 3.691 5.644 1.00 0.00 C ATOM 250 CZ PHE B 18 5.208 2.616 6.308 1.00 0.00 C ATOM 0 H PHE B 18 5.123 2.957 -0.428 1.00 0.00 H new ATOM 0 HA PHE B 18 3.935 1.171 1.424 1.00 0.00 H new ATOM 0 HB2 PHE B 18 6.154 2.168 1.644 1.00 0.00 H new ATOM 0 HB3 PHE B 18 5.467 3.780 1.670 1.00 0.00 H new ATOM 0 HD1 PHE B 18 4.174 0.819 3.601 1.00 0.00 H new ATOM 0 HD2 PHE B 18 6.287 4.567 3.731 1.00 0.00 H new ATOM 0 HE1 PHE B 18 4.096 0.784 6.079 1.00 0.00 H new ATOM 0 HE2 PHE B 18 6.276 4.486 6.212 1.00 0.00 H new ATOM 0 HZ PHE B 18 5.214 2.574 7.387 1.00 0.00 H new ATOM 260 N TYR B 19 2.441 4.086 1.093 1.00 0.00 N ATOM 261 CA TYR B 19 1.231 4.809 1.456 1.00 0.00 C ATOM 262 C TYR B 19 0.026 4.219 0.735 1.00 0.00 C ATOM 263 O TYR B 19 -1.009 3.949 1.339 1.00 0.00 O ATOM 264 CB TYR B 19 1.366 6.313 1.146 1.00 0.00 C ATOM 265 CG TYR B 19 0.459 7.153 2.034 1.00 0.00 C ATOM 266 CD1 TYR B 19 0.516 6.979 3.430 1.00 0.00 C ATOM 267 CD2 TYR B 19 -0.499 8.032 1.486 1.00 0.00 C ATOM 268 CE1 TYR B 19 -0.422 7.598 4.267 1.00 0.00 C ATOM 269 CE2 TYR B 19 -1.422 8.691 2.323 1.00 0.00 C ATOM 270 CZ TYR B 19 -1.403 8.447 3.717 1.00 0.00 C ATOM 271 OH TYR B 19 -2.327 8.993 4.554 1.00 0.00 O ATOM 0 H TYR B 19 3.003 4.541 0.374 1.00 0.00 H new ATOM 0 HA TYR B 19 1.082 4.702 2.531 1.00 0.00 H new ATOM 0 HB2 TYR B 19 2.402 6.622 1.287 1.00 0.00 H new ATOM 0 HB3 TYR B 19 1.119 6.493 0.100 1.00 0.00 H new ATOM 0 HD1 TYR B 19 1.291 6.362 3.860 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -0.525 8.201 0.420 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -0.393 7.425 5.333 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -2.140 9.379 1.902 1.00 0.00 H new ATOM 0 HH TYR B 19 -2.941 9.558 4.040 1.00 0.00 H new ATOM 281 N ASN B 20 0.186 3.974 -0.566 1.00 0.00 N ATOM 282 CA ASN B 20 -0.856 3.420 -1.423 1.00 0.00 C ATOM 283 C ASN B 20 -1.321 2.048 -0.943 1.00 0.00 C ATOM 284 O ASN B 20 -2.486 1.725 -1.133 1.00 0.00 O ATOM 285 CB ASN B 20 -0.386 3.344 -2.882 1.00 0.00 C ATOM 286 CG ASN B 20 -0.640 4.651 -3.608 1.00 0.00 C ATOM 287 OD1 ASN B 20 -1.672 4.819 -4.252 1.00 0.00 O ATOM 288 ND2 ASN B 20 0.240 5.627 -3.454 1.00 0.00 N ATOM 0 H ASN B 20 1.059 4.159 -1.060 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.708 4.097 -1.365 1.00 0.00 H new ATOM 0 HB2 ASN B 20 0.678 3.109 -2.912 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -0.906 2.534 -3.393 1.00 0.00 H new ATOM 0 HD21 ASN B 20 0.067 6.540 -3.874 1.00 0.00 H new ATOM 0 HD22 ASN B 20 1.091 5.466 -2.915 1.00 0.00 H new ATOM 295 N ASP B 21 -0.475 1.278 -0.256 1.00 0.00 N ATOM 296 CA ASP B 21 -0.791 -0.050 0.282 1.00 0.00 C ATOM 297 C ASP B 21 -1.987 0.017 1.238 1.00 0.00 C ATOM 298 O ASP B 21 -2.831 -0.886 1.252 1.00 0.00 O ATOM 299 CB ASP B 21 0.455 -0.592 0.999 1.00 0.00 C ATOM 300 CG ASP B 21 0.136 -1.697 2.008 1.00 0.00 C ATOM 301 OD1 ASP B 21 -0.159 -1.373 3.181 1.00 0.00 O ATOM 302 OD2 ASP B 21 0.299 -2.897 1.692 1.00 0.00 O ATOM 0 H ASP B 21 0.481 1.570 -0.051 1.00 0.00 H new ATOM 0 HA ASP B 21 -1.068 -0.720 -0.532 1.00 0.00 H new ATOM 0 HB2 ASP B 21 1.155 -0.977 0.257 1.00 0.00 H new ATOM 0 HB3 ASP B 21 0.956 0.228 1.514 1.00 0.00 H new ATOM 307 N LEU B 22 -2.076 1.110 2.001 1.00 0.00 N ATOM 308 CA LEU B 22 -3.144 1.361 2.958 1.00 0.00 C ATOM 309 C LEU B 22 -4.449 1.587 2.202 1.00 0.00 C ATOM 310 O LEU B 22 -5.496 1.058 2.580 1.00 0.00 O ATOM 311 CB LEU B 22 -2.824 2.617 3.795 1.00 0.00 C ATOM 312 CG LEU B 22 -1.550 2.509 4.650 1.00 0.00 C ATOM 313 CD1 LEU B 22 -1.192 3.895 5.196 1.00 0.00 C ATOM 314 CD2 LEU B 22 -1.720 1.518 5.806 1.00 0.00 C ATOM 0 H LEU B 22 -1.387 1.861 1.965 1.00 0.00 H new ATOM 0 HA LEU B 22 -3.237 0.502 3.622 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.724 3.469 3.123 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.669 2.826 4.451 1.00 0.00 H new ATOM 0 HG LEU B 22 -0.745 2.135 4.017 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -0.289 3.825 5.803 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -1.019 4.579 4.366 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -2.013 4.268 5.808 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -0.797 1.472 6.384 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.536 1.846 6.450 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -1.948 0.529 5.407 1.00 0.00 H new ATOM 326 N GLN B 23 -4.381 2.401 1.148 1.00 0.00 N ATOM 327 CA GLN B 23 -5.506 2.766 0.296 1.00 0.00 C ATOM 328 C GLN B 23 -6.001 1.560 -0.498 1.00 0.00 C ATOM 329 O GLN B 23 -7.209 1.382 -0.638 1.00 0.00 O ATOM 330 CB GLN B 23 -5.112 3.907 -0.659 1.00 0.00 C ATOM 331 CG GLN B 23 -4.166 4.987 -0.109 1.00 0.00 C ATOM 332 CD GLN B 23 -4.696 5.814 1.060 1.00 0.00 C ATOM 333 OE1 GLN B 23 -5.520 5.389 1.871 1.00 0.00 O ATOM 334 NE2 GLN B 23 -4.146 7.004 1.211 1.00 0.00 N ATOM 0 H GLN B 23 -3.507 2.839 0.856 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.317 3.111 0.937 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.645 3.465 -1.539 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -6.026 4.397 -0.995 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -3.240 4.505 0.204 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -3.912 5.667 -0.922 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -3.465 7.341 0.530 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -4.402 7.587 2.008 1.00 0.00 H new ATOM 343 N GLN B 24 -5.077 0.716 -0.965 1.00 0.00 N ATOM 344 CA GLN B 24 -5.353 -0.489 -1.729 1.00 0.00 C ATOM 345 C GLN B 24 -6.159 -1.453 -0.873 1.00 0.00 C ATOM 346 O GLN B 24 -7.139 -2.030 -1.347 1.00 0.00 O ATOM 347 CB GLN B 24 -4.037 -1.087 -2.230 1.00 0.00 C ATOM 348 CG GLN B 24 -4.256 -2.285 -3.164 1.00 0.00 C ATOM 349 CD GLN B 24 -3.032 -2.567 -4.035 1.00 0.00 C ATOM 350 OE1 GLN B 24 -1.885 -2.475 -3.599 1.00 0.00 O ATOM 351 NE2 GLN B 24 -3.240 -2.880 -5.302 1.00 0.00 N ATOM 0 H GLN B 24 -4.080 0.865 -0.812 1.00 0.00 H new ATOM 0 HA GLN B 24 -5.954 -0.263 -2.609 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -3.469 -0.319 -2.756 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -3.435 -1.400 -1.377 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -4.489 -3.169 -2.570 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -5.118 -2.093 -3.803 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -4.193 -2.955 -5.659 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -2.448 -3.046 -5.923 1.00 0.00 H new ATOM 360 N TYR B 25 -5.782 -1.573 0.402 1.00 0.00 N ATOM 361 CA TYR B 25 -6.484 -2.434 1.340 1.00 0.00 C ATOM 362 C TYR B 25 -7.947 -1.986 1.399 1.00 0.00 C ATOM 363 O TYR B 25 -8.853 -2.774 1.107 1.00 0.00 O ATOM 364 CB TYR B 25 -5.819 -2.414 2.720 1.00 0.00 C ATOM 365 CG TYR B 25 -6.434 -3.443 3.640 1.00 0.00 C ATOM 366 CD1 TYR B 25 -6.066 -4.792 3.504 1.00 0.00 C ATOM 367 CD2 TYR B 25 -7.406 -3.071 4.587 1.00 0.00 C ATOM 368 CE1 TYR B 25 -6.645 -5.768 4.327 1.00 0.00 C ATOM 369 CE2 TYR B 25 -7.989 -4.044 5.419 1.00 0.00 C ATOM 370 CZ TYR B 25 -7.596 -5.395 5.302 1.00 0.00 C ATOM 371 OH TYR B 25 -8.101 -6.330 6.147 1.00 0.00 O ATOM 0 H TYR B 25 -4.987 -1.078 0.805 1.00 0.00 H new ATOM 0 HA TYR B 25 -6.440 -3.469 1.001 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -4.752 -2.609 2.615 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -5.920 -1.422 3.161 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -5.334 -5.078 2.763 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -7.705 -2.037 4.675 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -6.364 -6.805 4.215 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -8.735 -3.758 6.145 1.00 0.00 H new ATOM 0 HH TYR B 25 -8.742 -5.908 6.757 1.00 0.00 H new ATOM 381 N LEU B 26 -8.148 -0.681 1.611 1.00 0.00 N ATOM 382 CA LEU B 26 -9.446 -0.021 1.700 1.00 0.00 C ATOM 383 C LEU B 26 -10.205 0.022 0.376 1.00 0.00 C ATOM 384 O LEU B 26 -11.370 0.402 0.375 1.00 0.00 O ATOM 385 CB LEU B 26 -9.253 1.426 2.208 1.00 0.00 C ATOM 386 CG LEU B 26 -8.640 1.539 3.613 1.00 0.00 C ATOM 387 CD1 LEU B 26 -8.119 2.960 3.843 1.00 0.00 C ATOM 388 CD2 LEU B 26 -9.654 1.179 4.700 1.00 0.00 C ATOM 0 H LEU B 26 -7.372 -0.030 1.730 1.00 0.00 H new ATOM 0 HA LEU B 26 -10.044 -0.613 2.393 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.615 1.961 1.504 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -10.220 1.929 2.207 1.00 0.00 H new ATOM 0 HG LEU B 26 -7.814 0.830 3.674 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -7.686 3.032 4.841 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -7.357 3.193 3.099 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -8.942 3.668 3.753 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.185 1.270 5.680 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -10.506 1.856 4.641 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -9.994 0.154 4.555 1.00 0.00 H new ATOM 400 N ASN B 27 -9.606 -0.424 -0.723 1.00 0.00 N ATOM 401 CA ASN B 27 -10.215 -0.434 -2.046 1.00 0.00 C ATOM 402 C ASN B 27 -10.530 -1.821 -2.579 1.00 0.00 C ATOM 403 O ASN B 27 -11.235 -1.929 -3.584 1.00 0.00 O ATOM 404 CB ASN B 27 -9.295 0.296 -3.034 1.00 0.00 C ATOM 405 CG ASN B 27 -9.858 1.638 -3.466 1.00 0.00 C ATOM 406 OD1 ASN B 27 -10.730 1.724 -4.329 1.00 0.00 O ATOM 407 ND2 ASN B 27 -9.458 2.713 -2.817 1.00 0.00 N ATOM 0 H ASN B 27 -8.657 -0.799 -0.717 1.00 0.00 H new ATOM 0 HA ASN B 27 -11.173 0.075 -1.944 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -8.318 0.446 -2.574 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -9.141 -0.330 -3.913 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -9.872 3.621 -3.030 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -8.735 2.637 -2.102 1.00 0.00 H new ATOM 414 N VAL B 28 -10.129 -2.860 -1.862 1.00 0.00 N ATOM 415 CA VAL B 28 -10.337 -4.252 -2.235 1.00 0.00 C ATOM 416 C VAL B 28 -11.158 -4.978 -1.157 1.00 0.00 C ATOM 417 O VAL B 28 -11.771 -6.006 -1.454 1.00 0.00 O ATOM 418 CB VAL B 28 -8.931 -4.848 -2.484 1.00 0.00 C ATOM 419 CG1 VAL B 28 -8.880 -6.376 -2.579 1.00 0.00 C ATOM 420 CG2 VAL B 28 -8.287 -4.272 -3.757 1.00 0.00 C ATOM 0 H VAL B 28 -9.634 -2.755 -0.976 1.00 0.00 H new ATOM 0 HA VAL B 28 -10.928 -4.364 -3.144 1.00 0.00 H new ATOM 0 HB VAL B 28 -8.373 -4.557 -1.594 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -7.853 -6.696 -2.754 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -9.241 -6.811 -1.647 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -9.510 -6.711 -3.403 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -7.301 -4.715 -3.898 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -8.914 -4.502 -4.618 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -8.189 -3.191 -3.658 1.00 0.00 H new ATOM 430 N VAL B 29 -11.304 -4.398 0.045 1.00 0.00 N ATOM 431 CA VAL B 29 -12.054 -5.050 1.129 1.00 0.00 C ATOM 432 C VAL B 29 -13.515 -4.631 1.153 1.00 0.00 C ATOM 433 O VAL B 29 -14.428 -5.459 1.057 1.00 0.00 O ATOM 434 CB VAL B 29 -11.269 -4.917 2.463 1.00 0.00 C ATOM 435 CG1 VAL B 29 -12.128 -4.776 3.730 1.00 0.00 C ATOM 436 CG2 VAL B 29 -10.409 -6.175 2.629 1.00 0.00 C ATOM 0 H VAL B 29 -10.916 -3.487 0.289 1.00 0.00 H new ATOM 0 HA VAL B 29 -12.126 -6.122 0.946 1.00 0.00 H new ATOM 0 HB VAL B 29 -10.698 -3.992 2.379 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -11.479 -4.690 4.602 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -12.749 -3.884 3.651 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -12.765 -5.654 3.837 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -9.845 -6.110 3.559 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -11.052 -7.055 2.655 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -9.717 -6.256 1.790 1.00 0.00 H new ATOM 446 N THR B 30 -13.759 -3.340 1.256 1.00 0.00 N ATOM 447 CA THR B 30 -15.089 -2.770 1.291 1.00 0.00 C ATOM 448 C THR B 30 -15.793 -2.958 -0.051 1.00 0.00 C ATOM 449 O THR B 30 -16.977 -3.288 -0.062 1.00 0.00 O ATOM 450 CB THR B 30 -14.954 -1.286 1.627 1.00 0.00 C ATOM 451 OG1 THR B 30 -13.902 -0.762 0.850 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.637 -1.052 3.107 1.00 0.00 C ATOM 0 H THR B 30 -13.018 -2.641 1.319 1.00 0.00 H new ATOM 0 HA THR B 30 -15.693 -3.273 2.046 1.00 0.00 H new ATOM 0 HB THR B 30 -15.904 -0.796 1.413 1.00 0.00 H new ATOM 0 HG1 THR B 30 -13.186 -0.446 1.440 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.551 0.018 3.296 1.00 0.00 H new ATOM 0 HG22 THR B 30 -15.438 -1.465 3.720 1.00 0.00 H new ATOM 0 HG23 THR B 30 -13.697 -1.542 3.360 1.00 0.00 H new ATOM 460 N ARG B 31 -15.043 -2.927 -1.161 1.00 0.00 N ATOM 461 CA ARG B 31 -15.577 -3.078 -2.515 1.00 0.00 C ATOM 462 C ARG B 31 -16.346 -4.380 -2.720 1.00 0.00 C ATOM 463 O ARG B 31 -17.222 -4.443 -3.578 1.00 0.00 O ATOM 464 CB ARG B 31 -14.430 -2.928 -3.528 1.00 0.00 C ATOM 465 CG ARG B 31 -14.926 -2.692 -4.962 1.00 0.00 C ATOM 466 CD ARG B 31 -13.753 -2.641 -5.941 1.00 0.00 C ATOM 467 NE ARG B 31 -14.207 -2.194 -7.263 1.00 0.00 N ATOM 468 CZ ARG B 31 -13.614 -2.389 -8.443 1.00 0.00 C ATOM 469 NH1 ARG B 31 -12.476 -3.072 -8.546 1.00 0.00 N ATOM 470 NH2 ARG B 31 -14.176 -1.879 -9.530 1.00 0.00 N ATOM 0 H ARG B 31 -14.032 -2.794 -1.139 1.00 0.00 H new ATOM 0 HA ARG B 31 -16.311 -2.289 -2.675 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -13.793 -2.096 -3.228 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -13.813 -3.826 -3.506 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -15.612 -3.489 -5.250 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -15.485 -1.758 -5.009 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -12.987 -1.963 -5.565 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -13.295 -3.627 -6.021 1.00 0.00 H new ATOM 0 HE ARG B 31 -15.082 -1.671 -7.283 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -12.037 -3.460 -7.711 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -12.043 -3.207 -9.460 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -15.045 -1.350 -9.455 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -13.740 -2.016 -10.442 1.00 0.00 H new ATOM 484 N HIS B 32 -16.026 -5.399 -1.933 1.00 0.00 N ATOM 485 CA HIS B 32 -16.683 -6.694 -1.992 1.00 0.00 C ATOM 486 C HIS B 32 -18.000 -6.621 -1.227 1.00 0.00 C ATOM 487 O HIS B 32 -19.025 -7.093 -1.714 1.00 0.00 O ATOM 488 CB HIS B 32 -15.757 -7.775 -1.416 1.00 0.00 C ATOM 489 CG HIS B 32 -14.872 -8.358 -2.479 1.00 0.00 C ATOM 490 ND1 HIS B 32 -14.953 -9.631 -2.996 1.00 0.00 N ATOM 491 CD2 HIS B 32 -13.949 -7.665 -3.209 1.00 0.00 C ATOM 492 CE1 HIS B 32 -14.081 -9.714 -4.011 1.00 0.00 C ATOM 493 NE2 HIS B 32 -13.453 -8.533 -4.191 1.00 0.00 N ATOM 0 H HIS B 32 -15.292 -5.346 -1.227 1.00 0.00 H new ATOM 0 HA HIS B 32 -16.899 -6.959 -3.027 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -15.143 -7.347 -0.624 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -16.355 -8.566 -0.964 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -13.655 -6.637 -3.057 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -13.906 -10.601 -4.602 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -12.755 -8.315 -4.902 1.00 0.00 H new ATOM 501 N ARG B 33 -17.967 -6.097 0.002 1.00 0.00 N ATOM 502 CA ARG B 33 -19.153 -5.982 0.837 1.00 0.00 C ATOM 503 C ARG B 33 -20.179 -5.050 0.202 1.00 0.00 C ATOM 504 O ARG B 33 -21.319 -5.476 0.011 1.00 0.00 O ATOM 505 CB ARG B 33 -18.758 -5.542 2.256 1.00 0.00 C ATOM 506 CG ARG B 33 -19.925 -5.596 3.252 1.00 0.00 C ATOM 507 CD ARG B 33 -20.383 -7.035 3.517 1.00 0.00 C ATOM 508 NE ARG B 33 -21.397 -7.101 4.582 1.00 0.00 N ATOM 509 CZ ARG B 33 -21.541 -8.091 5.476 1.00 0.00 C ATOM 510 NH1 ARG B 33 -20.720 -9.140 5.458 1.00 0.00 N ATOM 511 NH2 ARG B 33 -22.474 -7.992 6.415 1.00 0.00 N ATOM 0 H ARG B 33 -17.116 -5.743 0.440 1.00 0.00 H new ATOM 0 HA ARG B 33 -19.629 -6.959 0.917 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -17.951 -6.181 2.616 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -18.367 -4.525 2.219 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -19.623 -5.132 4.191 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -20.761 -5.014 2.864 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -20.791 -7.461 2.600 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -19.523 -7.644 3.796 1.00 0.00 H new ATOM 0 HE ARG B 33 -22.051 -6.321 4.646 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -19.977 -9.194 4.762 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -20.835 -9.889 6.140 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -23.074 -7.168 6.453 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -22.591 -8.740 7.099 1.00 0.00 H new ATOM 525 N TYR B 34 -19.817 -3.785 -0.025 1.00 0.00 N ATOM 526 CA TYR B 34 -20.719 -2.807 -0.616 1.00 0.00 C ATOM 527 C TYR B 34 -20.954 -3.113 -2.089 1.00 0.00 C ATOM 528 O TYR B 34 -20.209 -3.859 -2.716 1.00 0.00 O ATOM 529 CB TYR B 34 -20.162 -1.396 -0.420 1.00 0.00 C ATOM 530 CG TYR B 34 -20.039 -1.046 1.045 1.00 0.00 C ATOM 531 CD1 TYR B 34 -21.191 -0.728 1.784 1.00 0.00 C ATOM 532 CD2 TYR B 34 -18.790 -1.123 1.684 1.00 0.00 C ATOM 533 CE1 TYR B 34 -21.098 -0.482 3.162 1.00 0.00 C ATOM 534 CE2 TYR B 34 -18.684 -0.875 3.060 1.00 0.00 C ATOM 535 CZ TYR B 34 -19.842 -0.559 3.803 1.00 0.00 C ATOM 536 OH TYR B 34 -19.725 -0.340 5.137 1.00 0.00 O ATOM 0 H TYR B 34 -18.892 -3.416 0.197 1.00 0.00 H new ATOM 0 HA TYR B 34 -21.684 -2.865 -0.112 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -19.184 -1.321 -0.896 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -20.814 -0.675 -0.914 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -22.150 -0.673 1.290 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -17.908 -1.374 1.113 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -21.983 -0.235 3.730 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -17.722 -0.925 3.549 1.00 0.00 H new ATOM 0 HH TYR B 34 -18.787 -0.436 5.403 1.00 0.00 H new