USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 202 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : B 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= 0.74 K(o=0.74,f=0) USER MOD Single : B 30 THR OG1 : rot 180:sc= -0.146 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 11.176 9.009 -2.882 1.00 0.00 N ATOM 136 CA VAL B 12 9.806 9.412 -2.558 1.00 0.00 C ATOM 137 C VAL B 12 8.814 8.337 -3.031 1.00 0.00 C ATOM 138 O VAL B 12 7.731 8.202 -2.459 1.00 0.00 O ATOM 139 CB VAL B 12 9.527 10.825 -3.127 1.00 0.00 C ATOM 140 CG1 VAL B 12 8.096 11.303 -2.853 1.00 0.00 C ATOM 141 CG2 VAL B 12 10.456 11.884 -2.510 1.00 0.00 C ATOM 0 HA VAL B 12 9.673 9.487 -1.479 1.00 0.00 H new ATOM 0 HB VAL B 12 9.696 10.726 -4.199 1.00 0.00 H new ATOM 0 HG11 VAL B 12 7.958 12.299 -3.274 1.00 0.00 H new ATOM 0 HG12 VAL B 12 7.388 10.613 -3.312 1.00 0.00 H new ATOM 0 HG13 VAL B 12 7.924 11.337 -1.777 1.00 0.00 H new ATOM 0 HG21 VAL B 12 10.228 12.861 -2.936 1.00 0.00 H new ATOM 0 HG22 VAL B 12 10.306 11.915 -1.431 1.00 0.00 H new ATOM 0 HG23 VAL B 12 11.493 11.628 -2.725 1.00 0.00 H new ATOM 151 N GLU B 13 9.185 7.515 -4.019 1.00 0.00 N ATOM 152 CA GLU B 13 8.333 6.455 -4.557 1.00 0.00 C ATOM 153 C GLU B 13 8.000 5.377 -3.510 1.00 0.00 C ATOM 154 O GLU B 13 6.989 4.689 -3.639 1.00 0.00 O ATOM 155 CB GLU B 13 9.016 5.846 -5.795 1.00 0.00 C ATOM 156 CG GLU B 13 10.253 5.015 -5.423 1.00 0.00 C ATOM 157 CD GLU B 13 10.974 4.404 -6.620 1.00 0.00 C ATOM 158 OE1 GLU B 13 10.338 3.586 -7.319 1.00 0.00 O ATOM 159 OE2 GLU B 13 12.213 4.291 -6.466 1.00 0.00 O ATOM 0 H GLU B 13 10.098 7.570 -4.471 1.00 0.00 H new ATOM 0 HA GLU B 13 7.377 6.893 -4.845 1.00 0.00 H new ATOM 0 HB2 GLU B 13 8.304 5.216 -6.328 1.00 0.00 H new ATOM 0 HB3 GLU B 13 9.308 6.645 -6.477 1.00 0.00 H new ATOM 0 HG2 GLU B 13 10.952 5.648 -4.876 1.00 0.00 H new ATOM 0 HG3 GLU B 13 9.951 4.215 -4.747 1.00 0.00 H new ATOM 166 N ASP B 14 8.894 5.155 -2.544 1.00 0.00 N ATOM 167 CA ASP B 14 8.758 4.175 -1.467 1.00 0.00 C ATOM 168 C ASP B 14 7.581 4.562 -0.587 1.00 0.00 C ATOM 169 O ASP B 14 6.694 3.750 -0.327 1.00 0.00 O ATOM 170 CB ASP B 14 10.047 4.095 -0.624 1.00 0.00 C ATOM 171 CG ASP B 14 10.379 5.385 0.132 1.00 0.00 C ATOM 172 OD1 ASP B 14 10.387 6.439 -0.538 1.00 0.00 O ATOM 173 OD2 ASP B 14 10.436 5.390 1.385 1.00 0.00 O ATOM 0 H ASP B 14 9.769 5.676 -2.490 1.00 0.00 H new ATOM 0 HA ASP B 14 8.584 3.192 -1.905 1.00 0.00 H new ATOM 0 HB2 ASP B 14 9.949 3.280 0.094 1.00 0.00 H new ATOM 0 HB3 ASP B 14 10.882 3.845 -1.279 1.00 0.00 H new ATOM 178 N LEU B 15 7.519 5.845 -0.238 1.00 0.00 N ATOM 179 CA LEU B 15 6.479 6.420 0.583 1.00 0.00 C ATOM 180 C LEU B 15 5.140 6.299 -0.124 1.00 0.00 C ATOM 181 O LEU B 15 4.169 5.851 0.484 1.00 0.00 O ATOM 182 CB LEU B 15 6.838 7.879 0.917 1.00 0.00 C ATOM 183 CG LEU B 15 6.830 8.187 2.420 1.00 0.00 C ATOM 184 CD1 LEU B 15 5.436 8.012 3.023 1.00 0.00 C ATOM 185 CD2 LEU B 15 7.867 7.350 3.182 1.00 0.00 C ATOM 0 H LEU B 15 8.218 6.527 -0.533 1.00 0.00 H new ATOM 0 HA LEU B 15 6.396 5.878 1.525 1.00 0.00 H new ATOM 0 HB2 LEU B 15 7.826 8.102 0.515 1.00 0.00 H new ATOM 0 HB3 LEU B 15 6.133 8.542 0.415 1.00 0.00 H new ATOM 0 HG LEU B 15 7.111 9.235 2.528 1.00 0.00 H new ATOM 0 HD11 LEU B 15 5.469 8.239 4.089 1.00 0.00 H new ATOM 0 HD12 LEU B 15 4.739 8.689 2.530 1.00 0.00 H new ATOM 0 HD13 LEU B 15 5.105 6.983 2.881 1.00 0.00 H new ATOM 0 HD21 LEU B 15 7.828 7.599 4.242 1.00 0.00 H new ATOM 0 HD22 LEU B 15 7.647 6.291 3.050 1.00 0.00 H new ATOM 0 HD23 LEU B 15 8.863 7.565 2.795 1.00 0.00 H new ATOM 197 N ILE B 16 5.100 6.646 -1.414 1.00 0.00 N ATOM 198 CA ILE B 16 3.870 6.550 -2.182 1.00 0.00 C ATOM 199 C ILE B 16 3.418 5.088 -2.215 1.00 0.00 C ATOM 200 O ILE B 16 2.230 4.857 -2.003 1.00 0.00 O ATOM 201 CB ILE B 16 4.022 7.184 -3.586 1.00 0.00 C ATOM 202 CG1 ILE B 16 4.385 8.689 -3.523 1.00 0.00 C ATOM 203 CG2 ILE B 16 2.739 7.000 -4.418 1.00 0.00 C ATOM 204 CD1 ILE B 16 3.343 9.585 -2.836 1.00 0.00 C ATOM 0 H ILE B 16 5.903 6.993 -1.939 1.00 0.00 H new ATOM 0 HA ILE B 16 3.084 7.130 -1.698 1.00 0.00 H new ATOM 0 HB ILE B 16 4.847 6.660 -4.068 1.00 0.00 H new ATOM 0 HG12 ILE B 16 5.335 8.796 -2.999 1.00 0.00 H new ATOM 0 HG13 ILE B 16 4.539 9.052 -4.539 1.00 0.00 H new ATOM 0 HG21 ILE B 16 2.873 7.455 -5.399 1.00 0.00 H new ATOM 0 HG22 ILE B 16 2.531 5.937 -4.536 1.00 0.00 H new ATOM 0 HG23 ILE B 16 1.903 7.478 -3.908 1.00 0.00 H new ATOM 0 HD11 ILE B 16 3.690 10.618 -2.843 1.00 0.00 H new ATOM 0 HD12 ILE B 16 2.395 9.517 -3.370 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.203 9.257 -1.806 1.00 0.00 H new ATOM 216 N ARG B 17 4.314 4.102 -2.397 1.00 0.00 N ATOM 217 CA ARG B 17 3.873 2.706 -2.424 1.00 0.00 C ATOM 218 C ARG B 17 3.345 2.265 -1.073 1.00 0.00 C ATOM 219 O ARG B 17 2.255 1.698 -1.022 1.00 0.00 O ATOM 220 CB ARG B 17 4.977 1.754 -2.920 1.00 0.00 C ATOM 221 CG ARG B 17 4.398 0.360 -3.229 1.00 0.00 C ATOM 222 CD ARG B 17 5.454 -0.704 -3.562 1.00 0.00 C ATOM 223 NE ARG B 17 6.294 -0.353 -4.717 1.00 0.00 N ATOM 224 CZ ARG B 17 5.944 -0.328 -6.007 1.00 0.00 C ATOM 225 NH1 ARG B 17 4.722 -0.678 -6.391 1.00 0.00 N ATOM 226 NH2 ARG B 17 6.832 0.060 -6.912 1.00 0.00 N ATOM 0 H ARG B 17 5.316 4.243 -2.524 1.00 0.00 H new ATOM 0 HA ARG B 17 3.055 2.652 -3.142 1.00 0.00 H new ATOM 0 HB2 ARG B 17 5.444 2.166 -3.815 1.00 0.00 H new ATOM 0 HB3 ARG B 17 5.757 1.669 -2.164 1.00 0.00 H new ATOM 0 HG2 ARG B 17 3.817 0.022 -2.371 1.00 0.00 H new ATOM 0 HG3 ARG B 17 3.707 0.444 -4.068 1.00 0.00 H new ATOM 0 HD2 ARG B 17 6.092 -0.857 -2.691 1.00 0.00 H new ATOM 0 HD3 ARG B 17 4.954 -1.652 -3.761 1.00 0.00 H new ATOM 0 HE ARG B 17 7.259 -0.098 -4.509 1.00 0.00 H new ATOM 0 HH11 ARG B 17 4.034 -0.972 -5.698 1.00 0.00 H new ATOM 0 HH12 ARG B 17 4.471 -0.653 -7.379 1.00 0.00 H new ATOM 0 HH21 ARG B 17 7.770 0.335 -6.621 1.00 0.00 H new ATOM 0 HH22 ARG B 17 6.577 0.083 -7.899 1.00 0.00 H new ATOM 240 N PHE B 18 4.077 2.529 0.006 1.00 0.00 N ATOM 241 CA PHE B 18 3.663 2.141 1.345 1.00 0.00 C ATOM 242 C PHE B 18 2.282 2.714 1.683 1.00 0.00 C ATOM 243 O PHE B 18 1.491 2.051 2.361 1.00 0.00 O ATOM 244 CB PHE B 18 4.727 2.614 2.346 1.00 0.00 C ATOM 245 CG PHE B 18 4.534 2.096 3.758 1.00 0.00 C ATOM 246 CD1 PHE B 18 3.704 2.783 4.663 1.00 0.00 C ATOM 247 CD2 PHE B 18 5.202 0.932 4.179 1.00 0.00 C ATOM 248 CE1 PHE B 18 3.551 2.318 5.981 1.00 0.00 C ATOM 249 CE2 PHE B 18 5.046 0.463 5.495 1.00 0.00 C ATOM 250 CZ PHE B 18 4.223 1.157 6.398 1.00 0.00 C ATOM 0 H PHE B 18 4.972 3.017 -0.026 1.00 0.00 H new ATOM 0 HA PHE B 18 3.575 1.056 1.400 1.00 0.00 H new ATOM 0 HB2 PHE B 18 5.708 2.302 1.989 1.00 0.00 H new ATOM 0 HB3 PHE B 18 4.728 3.704 2.369 1.00 0.00 H new ATOM 0 HD1 PHE B 18 3.182 3.673 4.343 1.00 0.00 H new ATOM 0 HD2 PHE B 18 5.837 0.397 3.489 1.00 0.00 H new ATOM 0 HE1 PHE B 18 2.917 2.853 6.673 1.00 0.00 H new ATOM 0 HE2 PHE B 18 5.560 -0.432 5.813 1.00 0.00 H new ATOM 0 HZ PHE B 18 4.107 0.799 7.410 1.00 0.00 H new ATOM 260 N TYR B 19 1.996 3.934 1.213 1.00 0.00 N ATOM 261 CA TYR B 19 0.733 4.622 1.461 1.00 0.00 C ATOM 262 C TYR B 19 -0.363 4.053 0.566 1.00 0.00 C ATOM 263 O TYR B 19 -1.461 3.751 1.032 1.00 0.00 O ATOM 264 CB TYR B 19 0.910 6.131 1.235 1.00 0.00 C ATOM 265 CG TYR B 19 -0.014 7.006 2.062 1.00 0.00 C ATOM 266 CD1 TYR B 19 -1.391 7.068 1.776 1.00 0.00 C ATOM 267 CD2 TYR B 19 0.513 7.798 3.101 1.00 0.00 C ATOM 268 CE1 TYR B 19 -2.236 7.913 2.517 1.00 0.00 C ATOM 269 CE2 TYR B 19 -0.324 8.656 3.837 1.00 0.00 C ATOM 270 CZ TYR B 19 -1.706 8.718 3.549 1.00 0.00 C ATOM 271 OH TYR B 19 -2.496 9.589 4.231 1.00 0.00 O ATOM 0 H TYR B 19 2.647 4.474 0.643 1.00 0.00 H new ATOM 0 HA TYR B 19 0.433 4.464 2.497 1.00 0.00 H new ATOM 0 HB2 TYR B 19 1.942 6.400 1.460 1.00 0.00 H new ATOM 0 HB3 TYR B 19 0.747 6.349 0.179 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -1.801 6.462 0.982 1.00 0.00 H new ATOM 0 HD2 TYR B 19 1.566 7.746 3.334 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -3.293 7.946 2.296 1.00 0.00 H new ATOM 0 HE2 TYR B 19 0.090 9.269 4.624 1.00 0.00 H new ATOM 0 HH TYR B 19 -1.961 10.057 4.905 1.00 0.00 H new ATOM 281 N ASN B 20 -0.065 3.905 -0.724 1.00 0.00 N ATOM 282 CA ASN B 20 -0.983 3.369 -1.721 1.00 0.00 C ATOM 283 C ASN B 20 -1.455 1.983 -1.309 1.00 0.00 C ATOM 284 O ASN B 20 -2.639 1.697 -1.400 1.00 0.00 O ATOM 285 CB ASN B 20 -0.303 3.286 -3.093 1.00 0.00 C ATOM 286 CG ASN B 20 -1.209 2.584 -4.097 1.00 0.00 C ATOM 287 OD1 ASN B 20 -2.308 3.055 -4.377 1.00 0.00 O ATOM 288 ND2 ASN B 20 -0.807 1.442 -4.628 1.00 0.00 N ATOM 0 H ASN B 20 0.843 4.161 -1.111 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.839 4.040 -1.789 1.00 0.00 H new ATOM 0 HB2 ASN B 20 -0.065 4.289 -3.448 1.00 0.00 H new ATOM 0 HB3 ASN B 20 0.640 2.746 -3.006 1.00 0.00 H new ATOM 0 HD21 ASN B 20 -1.412 0.941 -5.279 1.00 0.00 H new ATOM 0 HD22 ASN B 20 0.108 1.062 -4.387 1.00 0.00 H new ATOM 295 N ASP B 21 -0.559 1.166 -0.759 1.00 0.00 N ATOM 296 CA ASP B 21 -0.846 -0.187 -0.305 1.00 0.00 C ATOM 297 C ASP B 21 -1.893 -0.203 0.813 1.00 0.00 C ATOM 298 O ASP B 21 -2.712 -1.122 0.883 1.00 0.00 O ATOM 299 CB ASP B 21 0.456 -0.800 0.185 1.00 0.00 C ATOM 300 CG ASP B 21 0.230 -2.250 0.575 1.00 0.00 C ATOM 301 OD1 ASP B 21 0.268 -3.106 -0.344 1.00 0.00 O ATOM 302 OD2 ASP B 21 0.470 -2.551 1.768 1.00 0.00 O ATOM 0 H ASP B 21 0.413 1.438 -0.614 1.00 0.00 H new ATOM 0 HA ASP B 21 -1.260 -0.763 -1.132 1.00 0.00 H new ATOM 0 HB2 ASP B 21 1.214 -0.738 -0.596 1.00 0.00 H new ATOM 0 HB3 ASP B 21 0.833 -0.239 1.040 1.00 0.00 H new ATOM 307 N LEU B 22 -1.842 0.782 1.717 1.00 0.00 N ATOM 308 CA LEU B 22 -2.797 0.903 2.818 1.00 0.00 C ATOM 309 C LEU B 22 -4.150 1.269 2.215 1.00 0.00 C ATOM 310 O LEU B 22 -5.173 0.666 2.545 1.00 0.00 O ATOM 311 CB LEU B 22 -2.325 1.952 3.842 1.00 0.00 C ATOM 312 CG LEU B 22 -1.147 1.445 4.696 1.00 0.00 C ATOM 313 CD1 LEU B 22 -0.375 2.601 5.336 1.00 0.00 C ATOM 314 CD2 LEU B 22 -1.638 0.520 5.811 1.00 0.00 C ATOM 0 H LEU B 22 -1.135 1.517 1.703 1.00 0.00 H new ATOM 0 HA LEU B 22 -2.879 -0.039 3.361 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.027 2.860 3.318 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.156 2.219 4.495 1.00 0.00 H new ATOM 0 HG LEU B 22 -0.486 0.900 4.022 1.00 0.00 H new ATOM 0 HD11 LEU B 22 0.448 2.204 5.930 1.00 0.00 H new ATOM 0 HD12 LEU B 22 0.021 3.250 4.555 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -1.044 3.173 5.979 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -0.787 0.176 6.399 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.329 1.063 6.456 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -2.148 -0.338 5.374 1.00 0.00 H new ATOM 326 N GLN B 23 -4.152 2.217 1.274 1.00 0.00 N ATOM 327 CA GLN B 23 -5.376 2.631 0.605 1.00 0.00 C ATOM 328 C GLN B 23 -5.906 1.503 -0.294 1.00 0.00 C ATOM 329 O GLN B 23 -7.119 1.433 -0.493 1.00 0.00 O ATOM 330 CB GLN B 23 -5.156 3.930 -0.175 1.00 0.00 C ATOM 331 CG GLN B 23 -4.763 5.093 0.747 1.00 0.00 C ATOM 332 CD GLN B 23 -4.786 6.436 0.024 1.00 0.00 C ATOM 333 OE1 GLN B 23 -5.559 7.326 0.371 1.00 0.00 O ATOM 334 NE2 GLN B 23 -4.014 6.617 -1.034 1.00 0.00 N ATOM 0 H GLN B 23 -3.315 2.710 0.962 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.137 2.833 1.359 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.375 3.778 -0.920 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -6.067 4.187 -0.716 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -5.446 5.128 1.596 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -3.765 4.915 1.148 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -3.370 5.882 -1.327 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -4.062 7.491 -1.557 1.00 0.00 H new ATOM 343 N GLN B 24 -5.047 0.578 -0.752 1.00 0.00 N ATOM 344 CA GLN B 24 -5.421 -0.556 -1.587 1.00 0.00 C ATOM 345 C GLN B 24 -6.300 -1.471 -0.747 1.00 0.00 C ATOM 346 O GLN B 24 -7.346 -1.909 -1.210 1.00 0.00 O ATOM 347 CB GLN B 24 -4.203 -1.300 -2.152 1.00 0.00 C ATOM 348 CG GLN B 24 -4.652 -2.383 -3.143 1.00 0.00 C ATOM 349 CD GLN B 24 -3.496 -3.227 -3.661 1.00 0.00 C ATOM 350 OE1 GLN B 24 -2.795 -2.830 -4.589 1.00 0.00 O ATOM 351 NE2 GLN B 24 -3.224 -4.365 -3.041 1.00 0.00 N ATOM 0 H GLN B 24 -4.049 0.606 -0.542 1.00 0.00 H new ATOM 0 HA GLN B 24 -5.967 -0.201 -2.461 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -3.537 -0.595 -2.650 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -3.636 -1.754 -1.339 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -5.381 -3.032 -2.658 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -5.157 -1.911 -3.986 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -3.815 -4.681 -2.272 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -2.423 -4.926 -3.332 1.00 0.00 H new ATOM 360 N TYR B 25 -5.896 -1.746 0.492 1.00 0.00 N ATOM 361 CA TYR B 25 -6.662 -2.576 1.418 1.00 0.00 C ATOM 362 C TYR B 25 -8.035 -1.923 1.559 1.00 0.00 C ATOM 363 O TYR B 25 -9.049 -2.574 1.309 1.00 0.00 O ATOM 364 CB TYR B 25 -5.889 -2.718 2.735 1.00 0.00 C ATOM 365 CG TYR B 25 -6.686 -3.168 3.941 1.00 0.00 C ATOM 366 CD1 TYR B 25 -6.819 -4.536 4.246 1.00 0.00 C ATOM 367 CD2 TYR B 25 -7.244 -2.200 4.797 1.00 0.00 C ATOM 368 CE1 TYR B 25 -7.508 -4.939 5.405 1.00 0.00 C ATOM 369 CE2 TYR B 25 -7.930 -2.594 5.956 1.00 0.00 C ATOM 370 CZ TYR B 25 -8.076 -3.966 6.258 1.00 0.00 C ATOM 371 OH TYR B 25 -8.749 -4.327 7.382 1.00 0.00 O ATOM 0 H TYR B 25 -5.022 -1.396 0.884 1.00 0.00 H new ATOM 0 HA TYR B 25 -6.808 -3.595 1.060 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -5.077 -3.428 2.579 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -5.432 -1.756 2.968 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -6.391 -5.278 3.589 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -7.144 -1.151 4.561 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -7.602 -5.988 5.642 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -8.346 -1.848 6.617 1.00 0.00 H new ATOM 0 HH TYR B 25 -9.068 -3.524 7.844 1.00 0.00 H new ATOM 381 N LEU B 26 -8.093 -0.602 1.731 1.00 0.00 N ATOM 382 CA LEU B 26 -9.350 0.136 1.857 1.00 0.00 C ATOM 383 C LEU B 26 -10.146 0.193 0.550 1.00 0.00 C ATOM 384 O LEU B 26 -11.301 0.613 0.560 1.00 0.00 O ATOM 385 CB LEU B 26 -9.110 1.564 2.382 1.00 0.00 C ATOM 386 CG LEU B 26 -8.422 1.626 3.756 1.00 0.00 C ATOM 387 CD1 LEU B 26 -7.995 3.067 4.060 1.00 0.00 C ATOM 388 CD2 LEU B 26 -9.323 1.104 4.883 1.00 0.00 C ATOM 0 H LEU B 26 -7.264 -0.010 1.787 1.00 0.00 H new ATOM 0 HA LEU B 26 -9.948 -0.419 2.580 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.501 2.107 1.659 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -10.067 2.081 2.444 1.00 0.00 H new ATOM 0 HG LEU B 26 -7.546 0.978 3.710 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -7.508 3.104 5.035 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -7.300 3.410 3.294 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -8.873 3.713 4.068 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -8.792 1.168 5.833 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -10.230 1.707 4.933 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -9.588 0.065 4.685 1.00 0.00 H new ATOM 400 N ASN B 27 -9.597 -0.317 -0.548 1.00 0.00 N ATOM 401 CA ASN B 27 -10.165 -0.355 -1.882 1.00 0.00 C ATOM 402 C ASN B 27 -10.384 -1.746 -2.450 1.00 0.00 C ATOM 403 O ASN B 27 -10.950 -1.876 -3.533 1.00 0.00 O ATOM 404 CB ASN B 27 -9.232 0.438 -2.799 1.00 0.00 C ATOM 405 CG ASN B 27 -9.661 1.873 -2.964 1.00 0.00 C ATOM 406 OD1 ASN B 27 -10.528 2.166 -3.783 1.00 0.00 O ATOM 407 ND2 ASN B 27 -9.026 2.781 -2.241 1.00 0.00 N ATOM 0 H ASN B 27 -8.672 -0.746 -0.521 1.00 0.00 H new ATOM 0 HA ASN B 27 -11.163 0.078 -1.819 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -8.221 0.410 -2.394 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -9.197 -0.041 -3.777 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -9.250 3.770 -2.353 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -8.312 2.492 -1.572 1.00 0.00 H new ATOM 414 N VAL B 28 -10.052 -2.775 -1.690 1.00 0.00 N ATOM 415 CA VAL B 28 -10.223 -4.173 -2.051 1.00 0.00 C ATOM 416 C VAL B 28 -11.111 -4.790 -0.953 1.00 0.00 C ATOM 417 O VAL B 28 -11.913 -5.677 -1.245 1.00 0.00 O ATOM 418 CB VAL B 28 -8.834 -4.824 -2.271 1.00 0.00 C ATOM 419 CG1 VAL B 28 -8.879 -6.336 -2.534 1.00 0.00 C ATOM 420 CG2 VAL B 28 -8.108 -4.200 -3.477 1.00 0.00 C ATOM 0 H VAL B 28 -9.638 -2.655 -0.765 1.00 0.00 H new ATOM 0 HA VAL B 28 -10.731 -4.337 -3.001 1.00 0.00 H new ATOM 0 HB VAL B 28 -8.310 -4.640 -1.333 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -7.865 -6.711 -2.677 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -9.336 -6.840 -1.682 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -9.468 -6.532 -3.430 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -7.137 -4.678 -3.604 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -8.705 -4.346 -4.377 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -7.967 -3.133 -3.305 1.00 0.00 H new ATOM 430 N VAL B 29 -11.143 -4.196 0.253 1.00 0.00 N ATOM 431 CA VAL B 29 -11.970 -4.699 1.350 1.00 0.00 C ATOM 432 C VAL B 29 -13.362 -4.093 1.191 1.00 0.00 C ATOM 433 O VAL B 29 -14.374 -4.787 1.304 1.00 0.00 O ATOM 434 CB VAL B 29 -11.311 -4.387 2.716 1.00 0.00 C ATOM 435 CG1 VAL B 29 -12.252 -4.540 3.924 1.00 0.00 C ATOM 436 CG2 VAL B 29 -10.111 -5.294 2.973 1.00 0.00 C ATOM 0 H VAL B 29 -10.601 -3.364 0.487 1.00 0.00 H new ATOM 0 HA VAL B 29 -12.061 -5.785 1.318 1.00 0.00 H new ATOM 0 HB VAL B 29 -11.018 -3.340 2.633 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -11.710 -4.303 4.840 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -13.097 -3.860 3.816 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -12.616 -5.566 3.974 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -9.671 -5.050 3.940 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -10.435 -6.335 2.974 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -9.369 -5.146 2.189 1.00 0.00 H new ATOM 446 N THR B 30 -13.431 -2.808 0.846 1.00 0.00 N ATOM 447 CA THR B 30 -14.679 -2.080 0.660 1.00 0.00 C ATOM 448 C THR B 30 -15.480 -2.578 -0.539 1.00 0.00 C ATOM 449 O THR B 30 -16.695 -2.451 -0.547 1.00 0.00 O ATOM 450 CB THR B 30 -14.352 -0.594 0.569 1.00 0.00 C ATOM 451 OG1 THR B 30 -15.307 0.187 1.233 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.097 -0.096 -0.857 1.00 0.00 C ATOM 0 H THR B 30 -12.603 -2.235 0.685 1.00 0.00 H new ATOM 0 HA THR B 30 -15.330 -2.257 1.516 1.00 0.00 H new ATOM 0 HB THR B 30 -13.401 -0.474 1.087 1.00 0.00 H new ATOM 0 HG1 THR B 30 -15.066 1.134 1.156 1.00 0.00 H new ATOM 0 HG21 THR B 30 -13.871 0.970 -0.835 1.00 0.00 H new ATOM 0 HG22 THR B 30 -13.253 -0.637 -1.286 1.00 0.00 H new ATOM 0 HG23 THR B 30 -14.985 -0.267 -1.466 1.00 0.00 H new ATOM 460 N ARG B 31 -14.832 -3.223 -1.514 1.00 0.00 N ATOM 461 CA ARG B 31 -15.547 -3.755 -2.683 1.00 0.00 C ATOM 462 C ARG B 31 -16.541 -4.829 -2.237 1.00 0.00 C ATOM 463 O ARG B 31 -17.540 -5.082 -2.901 1.00 0.00 O ATOM 464 CB ARG B 31 -14.537 -4.351 -3.672 1.00 0.00 C ATOM 465 CG ARG B 31 -13.597 -3.282 -4.240 1.00 0.00 C ATOM 466 CD ARG B 31 -14.208 -2.529 -5.422 1.00 0.00 C ATOM 467 NE ARG B 31 -13.667 -3.004 -6.702 1.00 0.00 N ATOM 468 CZ ARG B 31 -12.558 -2.574 -7.312 1.00 0.00 C ATOM 469 NH1 ARG B 31 -11.840 -1.581 -6.793 1.00 0.00 N ATOM 470 NH2 ARG B 31 -12.199 -3.144 -8.458 1.00 0.00 N ATOM 0 H ARG B 31 -13.826 -3.389 -1.520 1.00 0.00 H new ATOM 0 HA ARG B 31 -16.094 -2.949 -3.172 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -13.951 -5.122 -3.172 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -15.071 -4.836 -4.489 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -13.344 -2.571 -3.453 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -12.666 -3.753 -4.556 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -15.291 -2.655 -5.414 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -14.011 -1.462 -5.316 1.00 0.00 H new ATOM 0 HE ARG B 31 -14.193 -3.739 -7.175 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -12.134 -1.140 -5.921 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -10.995 -1.261 -7.267 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -12.766 -3.893 -8.854 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -11.357 -2.832 -8.941 1.00 0.00 H new ATOM 484 N HIS B 32 -16.254 -5.456 -1.103 1.00 0.00 N ATOM 485 CA HIS B 32 -17.053 -6.483 -0.472 1.00 0.00 C ATOM 486 C HIS B 32 -17.864 -5.828 0.650 1.00 0.00 C ATOM 487 O HIS B 32 -19.094 -5.892 0.644 1.00 0.00 O ATOM 488 CB HIS B 32 -16.118 -7.602 0.017 1.00 0.00 C ATOM 489 CG HIS B 32 -16.073 -8.752 -0.949 1.00 0.00 C ATOM 490 ND1 HIS B 32 -17.067 -9.690 -1.088 1.00 0.00 N ATOM 491 CD2 HIS B 32 -15.099 -9.030 -1.868 1.00 0.00 C ATOM 492 CE1 HIS B 32 -16.714 -10.518 -2.084 1.00 0.00 C ATOM 493 NE2 HIS B 32 -15.519 -10.161 -2.581 1.00 0.00 N ATOM 0 H HIS B 32 -15.408 -5.245 -0.574 1.00 0.00 H new ATOM 0 HA HIS B 32 -17.761 -6.943 -1.161 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -15.113 -7.202 0.154 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -16.455 -7.958 0.991 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -14.180 -8.482 -2.016 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -17.306 -11.351 -2.435 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -15.013 -10.625 -3.335 1.00 0.00 H new ATOM 501 N ARG B 33 -17.196 -5.107 1.560 1.00 0.00 N ATOM 502 CA ARG B 33 -17.839 -4.440 2.686 1.00 0.00 C ATOM 503 C ARG B 33 -18.796 -3.348 2.214 1.00 0.00 C ATOM 504 O ARG B 33 -19.980 -3.449 2.532 1.00 0.00 O ATOM 505 CB ARG B 33 -16.796 -3.950 3.709 1.00 0.00 C ATOM 506 CG ARG B 33 -17.348 -3.746 5.129 1.00 0.00 C ATOM 507 CD ARG B 33 -18.522 -2.752 5.235 1.00 0.00 C ATOM 508 NE ARG B 33 -18.705 -2.261 6.608 1.00 0.00 N ATOM 509 CZ ARG B 33 -19.056 -3.005 7.662 1.00 0.00 C ATOM 510 NH1 ARG B 33 -19.549 -4.225 7.500 1.00 0.00 N ATOM 511 NH2 ARG B 33 -18.842 -2.532 8.878 1.00 0.00 N ATOM 0 H ARG B 33 -16.185 -4.973 1.530 1.00 0.00 H new ATOM 0 HA ARG B 33 -18.458 -5.166 3.213 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -15.979 -4.670 3.750 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -16.374 -3.008 3.357 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -17.672 -4.711 5.519 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -16.538 -3.399 5.771 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -18.344 -1.908 4.569 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -19.439 -3.236 4.898 1.00 0.00 H new ATOM 0 HE ARG B 33 -18.551 -1.266 6.771 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -19.665 -4.608 6.562 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -19.812 -4.781 8.314 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -18.416 -1.613 9.000 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -19.103 -3.086 9.694 1.00 0.00 H new ATOM 525 N TYR B 34 -18.289 -2.195 1.764 1.00 0.00 N ATOM 526 CA TYR B 34 -19.182 -1.137 1.311 1.00 0.00 C ATOM 527 C TYR B 34 -19.937 -1.611 0.062 1.00 0.00 C ATOM 528 O TYR B 34 -19.603 -2.615 -0.558 1.00 0.00 O ATOM 529 CB TYR B 34 -18.370 0.136 1.070 1.00 0.00 C ATOM 530 CG TYR B 34 -19.194 1.394 0.939 1.00 0.00 C ATOM 531 CD1 TYR B 34 -19.555 2.114 2.090 1.00 0.00 C ATOM 532 CD2 TYR B 34 -19.603 1.844 -0.327 1.00 0.00 C ATOM 533 CE1 TYR B 34 -20.329 3.280 1.986 1.00 0.00 C ATOM 534 CE2 TYR B 34 -20.401 2.991 -0.438 1.00 0.00 C ATOM 535 CZ TYR B 34 -20.768 3.713 0.718 1.00 0.00 C ATOM 536 OH TYR B 34 -21.517 4.837 0.600 1.00 0.00 O ATOM 0 H TYR B 34 -17.294 -1.979 1.706 1.00 0.00 H new ATOM 0 HA TYR B 34 -19.930 -0.905 2.069 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -17.666 0.263 1.893 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -17.780 0.008 0.162 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -19.235 1.768 3.062 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -19.303 1.307 -1.214 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -20.587 3.842 2.871 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -20.736 3.323 -1.410 1.00 0.00 H new ATOM 0 HH TYR B 34 -21.731 4.990 -0.344 1.00 0.00 H new