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=-0.19) USER MOD Single : B 23 GLN : amide:sc= -0.0487 K(o=-0.049,f=-1.5!) 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 X(o=0,f=-0.09) USER MOD Single : B 30 THR OG1 : rot 72:sc= 1.28 USER MOD Single : B 32 HIS : no HD1:sc= -0.0691 X(o=-0.069,f=0) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N VAL B 12 12.272 7.709 -2.938 1.00 0.00 N ATOM 136 CA VAL B 12 11.045 8.390 -2.522 1.00 0.00 C ATOM 137 C VAL B 12 9.824 7.615 -3.043 1.00 0.00 C ATOM 138 O VAL B 12 8.817 7.526 -2.342 1.00 0.00 O ATOM 139 CB VAL B 12 11.058 9.872 -2.957 1.00 0.00 C ATOM 140 CG1 VAL B 12 9.833 10.618 -2.409 1.00 0.00 C ATOM 141 CG2 VAL B 12 12.315 10.601 -2.448 1.00 0.00 C ATOM 0 HA VAL B 12 10.982 8.402 -1.434 1.00 0.00 H new ATOM 0 HB VAL B 12 11.047 9.872 -4.047 1.00 0.00 H new ATOM 0 HG11 VAL B 12 9.867 11.659 -2.730 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.924 10.151 -2.787 1.00 0.00 H new ATOM 0 HG13 VAL B 12 9.837 10.574 -1.320 1.00 0.00 H new ATOM 0 HG21 VAL B 12 12.289 11.641 -2.773 1.00 0.00 H new ATOM 0 HG22 VAL B 12 12.342 10.562 -1.359 1.00 0.00 H new ATOM 0 HG23 VAL B 12 13.205 10.117 -2.851 1.00 0.00 H new ATOM 151 N GLU B 13 9.956 6.926 -4.183 1.00 0.00 N ATOM 152 CA GLU B 13 8.886 6.132 -4.777 1.00 0.00 C ATOM 153 C GLU B 13 8.479 4.985 -3.837 1.00 0.00 C ATOM 154 O GLU B 13 7.403 4.411 -3.988 1.00 0.00 O ATOM 155 CB GLU B 13 9.366 5.536 -6.114 1.00 0.00 C ATOM 156 CG GLU B 13 9.691 6.566 -7.205 1.00 0.00 C ATOM 157 CD GLU B 13 8.467 7.382 -7.620 1.00 0.00 C ATOM 158 OE1 GLU B 13 7.498 6.791 -8.150 1.00 0.00 O ATOM 159 OE2 GLU B 13 8.466 8.616 -7.386 1.00 0.00 O ATOM 0 H GLU B 13 10.822 6.907 -4.722 1.00 0.00 H new ATOM 0 HA GLU B 13 8.026 6.781 -4.943 1.00 0.00 H new ATOM 0 HB2 GLU B 13 10.255 4.934 -5.928 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.597 4.861 -6.490 1.00 0.00 H new ATOM 0 HG2 GLU B 13 10.468 7.240 -6.845 1.00 0.00 H new ATOM 0 HG3 GLU B 13 10.094 6.052 -8.077 1.00 0.00 H new ATOM 166 N ASP B 14 9.347 4.558 -2.914 1.00 0.00 N ATOM 167 CA ASP B 14 9.032 3.471 -1.993 1.00 0.00 C ATOM 168 C ASP B 14 7.933 3.866 -1.019 1.00 0.00 C ATOM 169 O ASP B 14 7.036 3.079 -0.722 1.00 0.00 O ATOM 170 CB ASP B 14 10.273 3.010 -1.233 1.00 0.00 C ATOM 171 CG ASP B 14 10.062 1.591 -0.725 1.00 0.00 C ATOM 172 OD1 ASP B 14 9.354 1.364 0.284 1.00 0.00 O ATOM 173 OD2 ASP B 14 10.525 0.665 -1.425 1.00 0.00 O ATOM 0 H ASP B 14 10.278 4.954 -2.788 1.00 0.00 H new ATOM 0 HA ASP B 14 8.669 2.638 -2.594 1.00 0.00 H new ATOM 0 HB2 ASP B 14 11.146 3.048 -1.885 1.00 0.00 H new ATOM 0 HB3 ASP B 14 10.470 3.681 -0.397 1.00 0.00 H new ATOM 178 N LEU B 15 7.985 5.114 -0.557 1.00 0.00 N ATOM 179 CA LEU B 15 7.034 5.681 0.370 1.00 0.00 C ATOM 180 C LEU B 15 5.677 5.780 -0.311 1.00 0.00 C ATOM 181 O LEU B 15 4.661 5.567 0.340 1.00 0.00 O ATOM 182 CB LEU B 15 7.531 7.069 0.804 1.00 0.00 C ATOM 183 CG LEU B 15 8.325 7.118 2.119 1.00 0.00 C ATOM 184 CD1 LEU B 15 7.489 6.705 3.337 1.00 0.00 C ATOM 185 CD2 LEU B 15 9.615 6.288 2.028 1.00 0.00 C ATOM 0 H LEU B 15 8.716 5.770 -0.832 1.00 0.00 H new ATOM 0 HA LEU B 15 6.935 5.051 1.254 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.157 7.474 0.009 1.00 0.00 H new ATOM 0 HB3 LEU B 15 6.669 7.729 0.898 1.00 0.00 H new ATOM 0 HG LEU B 15 8.601 8.162 2.269 1.00 0.00 H new ATOM 0 HD11 LEU B 15 8.104 6.759 4.236 1.00 0.00 H new ATOM 0 HD12 LEU B 15 6.637 7.378 3.439 1.00 0.00 H new ATOM 0 HD13 LEU B 15 7.131 5.684 3.204 1.00 0.00 H new ATOM 0 HD21 LEU B 15 10.152 6.345 2.975 1.00 0.00 H new ATOM 0 HD22 LEU B 15 9.365 5.249 1.815 1.00 0.00 H new ATOM 0 HD23 LEU B 15 10.245 6.681 1.230 1.00 0.00 H new ATOM 197 N ILE B 16 5.641 6.068 -1.613 1.00 0.00 N ATOM 198 CA ILE B 16 4.405 6.178 -2.376 1.00 0.00 C ATOM 199 C ILE B 16 3.696 4.832 -2.334 1.00 0.00 C ATOM 200 O ILE B 16 2.561 4.763 -1.850 1.00 0.00 O ATOM 201 CB ILE B 16 4.681 6.635 -3.821 1.00 0.00 C ATOM 202 CG1 ILE B 16 5.559 7.897 -3.867 1.00 0.00 C ATOM 203 CG2 ILE B 16 3.373 6.863 -4.597 1.00 0.00 C ATOM 204 CD1 ILE B 16 4.991 9.138 -3.164 1.00 0.00 C ATOM 0 H ILE B 16 6.480 6.232 -2.170 1.00 0.00 H new ATOM 0 HA ILE B 16 3.761 6.938 -1.933 1.00 0.00 H new ATOM 0 HB ILE B 16 5.232 5.828 -4.305 1.00 0.00 H new ATOM 0 HG12 ILE B 16 6.524 7.660 -3.420 1.00 0.00 H new ATOM 0 HG13 ILE B 16 5.745 8.148 -4.911 1.00 0.00 H new ATOM 0 HG21 ILE B 16 3.604 7.185 -5.613 1.00 0.00 H new ATOM 0 HG22 ILE B 16 2.804 5.934 -4.631 1.00 0.00 H new ATOM 0 HG23 ILE B 16 2.783 7.632 -4.098 1.00 0.00 H new ATOM 0 HD11 ILE B 16 5.694 9.965 -3.261 1.00 0.00 H new ATOM 0 HD12 ILE B 16 4.041 9.413 -3.623 1.00 0.00 H new ATOM 0 HD13 ILE B 16 4.833 8.918 -2.108 1.00 0.00 H new ATOM 216 N ARG B 17 4.384 3.755 -2.737 1.00 0.00 N ATOM 217 CA ARG B 17 3.774 2.431 -2.724 1.00 0.00 C ATOM 218 C ARG B 17 3.481 1.931 -1.314 1.00 0.00 C ATOM 219 O ARG B 17 2.595 1.093 -1.141 1.00 0.00 O ATOM 220 CB ARG B 17 4.540 1.453 -3.628 1.00 0.00 C ATOM 221 CG ARG B 17 5.991 1.121 -3.263 1.00 0.00 C ATOM 222 CD ARG B 17 6.084 0.048 -2.172 1.00 0.00 C ATOM 223 NE ARG B 17 7.472 -0.311 -1.845 1.00 0.00 N ATOM 224 CZ ARG B 17 7.931 -1.529 -1.537 1.00 0.00 C ATOM 225 NH1 ARG B 17 7.163 -2.610 -1.646 1.00 0.00 N ATOM 226 NH2 ARG B 17 9.168 -1.651 -1.090 1.00 0.00 N ATOM 0 H ARG B 17 5.348 3.779 -3.070 1.00 0.00 H new ATOM 0 HA ARG B 17 2.783 2.508 -3.172 1.00 0.00 H new ATOM 0 HB2 ARG B 17 3.981 0.518 -3.657 1.00 0.00 H new ATOM 0 HB3 ARG B 17 4.535 1.859 -4.639 1.00 0.00 H new ATOM 0 HG2 ARG B 17 6.518 0.778 -4.153 1.00 0.00 H new ATOM 0 HG3 ARG B 17 6.494 2.026 -2.924 1.00 0.00 H new ATOM 0 HD2 ARG B 17 5.584 0.407 -1.272 1.00 0.00 H new ATOM 0 HD3 ARG B 17 5.550 -0.844 -2.499 1.00 0.00 H new ATOM 0 HE ARG B 17 8.155 0.447 -1.854 1.00 0.00 H new ATOM 0 HH11 ARG B 17 6.200 -2.521 -1.971 1.00 0.00 H new ATOM 0 HH12 ARG B 17 7.537 -3.528 -1.405 1.00 0.00 H new ATOM 0 HH21 ARG B 17 9.756 -0.824 -0.985 1.00 0.00 H new ATOM 0 HH22 ARG B 17 9.535 -2.572 -0.850 1.00 0.00 H new ATOM 240 N PHE B 18 4.198 2.422 -0.303 1.00 0.00 N ATOM 241 CA PHE B 18 3.959 2.028 1.075 1.00 0.00 C ATOM 242 C PHE B 18 2.652 2.669 1.547 1.00 0.00 C ATOM 243 O PHE B 18 1.880 2.049 2.280 1.00 0.00 O ATOM 244 CB PHE B 18 5.126 2.483 1.969 1.00 0.00 C ATOM 245 CG PHE B 18 5.029 2.007 3.408 1.00 0.00 C ATOM 246 CD1 PHE B 18 4.864 0.636 3.678 1.00 0.00 C ATOM 247 CD2 PHE B 18 5.077 2.923 4.477 1.00 0.00 C ATOM 248 CE1 PHE B 18 4.722 0.181 4.998 1.00 0.00 C ATOM 249 CE2 PHE B 18 4.929 2.469 5.800 1.00 0.00 C ATOM 250 CZ PHE B 18 4.744 1.100 6.057 1.00 0.00 C ATOM 0 H PHE B 18 4.953 3.098 -0.420 1.00 0.00 H new ATOM 0 HA PHE B 18 3.883 0.943 1.140 1.00 0.00 H new ATOM 0 HB2 PHE B 18 6.060 2.121 1.540 1.00 0.00 H new ATOM 0 HB3 PHE B 18 5.173 3.572 1.960 1.00 0.00 H new ATOM 0 HD1 PHE B 18 4.846 -0.072 2.863 1.00 0.00 H new ATOM 0 HD2 PHE B 18 5.227 3.974 4.281 1.00 0.00 H new ATOM 0 HE1 PHE B 18 4.596 -0.873 5.197 1.00 0.00 H new ATOM 0 HE2 PHE B 18 4.958 3.173 6.619 1.00 0.00 H new ATOM 0 HZ PHE B 18 4.618 0.755 7.073 1.00 0.00 H new ATOM 260 N TYR B 19 2.403 3.916 1.138 1.00 0.00 N ATOM 261 CA TYR B 19 1.218 4.683 1.506 1.00 0.00 C ATOM 262 C TYR B 19 -0.007 4.145 0.770 1.00 0.00 C ATOM 263 O TYR B 19 -1.051 3.906 1.376 1.00 0.00 O ATOM 264 CB TYR B 19 1.453 6.168 1.175 1.00 0.00 C ATOM 265 CG TYR B 19 0.775 7.142 2.116 1.00 0.00 C ATOM 266 CD1 TYR B 19 -0.625 7.272 2.125 1.00 0.00 C ATOM 267 CD2 TYR B 19 1.558 7.923 2.986 1.00 0.00 C ATOM 268 CE1 TYR B 19 -1.247 8.150 3.031 1.00 0.00 C ATOM 269 CE2 TYR B 19 0.949 8.831 3.865 1.00 0.00 C ATOM 270 CZ TYR B 19 -0.459 8.928 3.907 1.00 0.00 C ATOM 271 OH TYR B 19 -1.049 9.752 4.811 1.00 0.00 O ATOM 0 H TYR B 19 3.038 4.430 0.527 1.00 0.00 H new ATOM 0 HA TYR B 19 1.035 4.586 2.576 1.00 0.00 H new ATOM 0 HB2 TYR B 19 2.525 6.363 1.184 1.00 0.00 H new ATOM 0 HB3 TYR B 19 1.102 6.360 0.161 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -1.224 6.697 1.435 1.00 0.00 H new ATOM 0 HD2 TYR B 19 2.633 7.823 2.977 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -2.324 8.229 3.056 1.00 0.00 H new ATOM 0 HE2 TYR B 19 1.555 9.453 4.507 1.00 0.00 H new ATOM 0 HH TYR B 19 -0.359 10.211 5.334 1.00 0.00 H new ATOM 281 N ASN B 20 0.156 3.865 -0.525 1.00 0.00 N ATOM 282 CA ASN B 20 -0.891 3.359 -1.398 1.00 0.00 C ATOM 283 C ASN B 20 -1.442 2.020 -0.926 1.00 0.00 C ATOM 284 O ASN B 20 -2.615 1.751 -1.147 1.00 0.00 O ATOM 285 CB ASN B 20 -0.348 3.196 -2.821 1.00 0.00 C ATOM 286 CG ASN B 20 -1.453 2.833 -3.803 1.00 0.00 C ATOM 287 OD1 ASN B 20 -2.523 3.431 -3.810 1.00 0.00 O ATOM 288 ND2 ASN B 20 -1.197 1.902 -4.699 1.00 0.00 N ATOM 0 H ASN B 20 1.048 3.990 -1.003 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.703 4.086 -1.377 1.00 0.00 H new ATOM 0 HB2 ASN B 20 0.131 4.123 -3.137 1.00 0.00 H new ATOM 0 HB3 ASN B 20 0.419 2.421 -2.832 1.00 0.00 H new ATOM 0 HD21 ASN B 20 -1.893 1.672 -5.409 1.00 0.00 H new ATOM 0 HD22 ASN B 20 -0.303 1.411 -4.683 1.00 0.00 H new ATOM 295 N ASP B 21 -0.641 1.187 -0.255 1.00 0.00 N ATOM 296 CA ASP B 21 -1.090 -0.116 0.240 1.00 0.00 C ATOM 297 C ASP B 21 -2.232 0.055 1.241 1.00 0.00 C ATOM 298 O ASP B 21 -3.133 -0.778 1.304 1.00 0.00 O ATOM 299 CB ASP B 21 0.058 -0.902 0.877 1.00 0.00 C ATOM 300 CG ASP B 21 -0.422 -2.275 1.367 1.00 0.00 C ATOM 301 OD1 ASP B 21 -0.924 -3.068 0.538 1.00 0.00 O ATOM 302 OD2 ASP B 21 0.102 -2.717 2.424 1.00 0.00 O ATOM 0 H ASP B 21 0.334 1.397 -0.041 1.00 0.00 H new ATOM 0 HA ASP B 21 -1.451 -0.686 -0.616 1.00 0.00 H new ATOM 0 HB2 ASP B 21 0.862 -1.031 0.152 1.00 0.00 H new ATOM 0 HB3 ASP B 21 0.471 -0.337 1.713 1.00 0.00 H new ATOM 307 N LEU B 22 -2.227 1.152 2.007 1.00 0.00 N ATOM 308 CA LEU B 22 -3.279 1.432 2.977 1.00 0.00 C ATOM 309 C LEU B 22 -4.569 1.697 2.200 1.00 0.00 C ATOM 310 O LEU B 22 -5.624 1.170 2.548 1.00 0.00 O ATOM 311 CB LEU B 22 -2.917 2.638 3.862 1.00 0.00 C ATOM 312 CG LEU B 22 -1.669 2.441 4.742 1.00 0.00 C ATOM 313 CD1 LEU B 22 -1.245 3.781 5.344 1.00 0.00 C ATOM 314 CD2 LEU B 22 -1.927 1.439 5.872 1.00 0.00 C ATOM 0 H LEU B 22 -1.497 1.863 1.969 1.00 0.00 H new ATOM 0 HA LEU B 22 -3.405 0.579 3.644 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.760 3.506 3.222 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.766 2.866 4.506 1.00 0.00 H new ATOM 0 HG LEU B 22 -0.875 2.045 4.109 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -0.362 3.637 5.966 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -1.014 4.483 4.543 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -2.057 4.179 5.953 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -1.024 1.326 6.471 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.738 1.803 6.503 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -2.203 0.474 5.447 1.00 0.00 H new ATOM 326 N GLN B 23 -4.499 2.512 1.140 1.00 0.00 N ATOM 327 CA GLN B 23 -5.672 2.821 0.324 1.00 0.00 C ATOM 328 C GLN B 23 -6.145 1.571 -0.429 1.00 0.00 C ATOM 329 O GLN B 23 -7.351 1.329 -0.536 1.00 0.00 O ATOM 330 CB GLN B 23 -5.393 3.967 -0.664 1.00 0.00 C ATOM 331 CG GLN B 23 -5.344 5.355 -0.009 1.00 0.00 C ATOM 332 CD GLN B 23 -3.983 5.692 0.588 1.00 0.00 C ATOM 333 OE1 GLN B 23 -3.096 6.167 -0.116 1.00 0.00 O ATOM 334 NE2 GLN B 23 -3.811 5.537 1.891 1.00 0.00 N ATOM 0 H GLN B 23 -3.641 2.968 0.830 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.463 3.151 0.997 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.443 3.779 -1.165 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -6.165 3.966 -1.434 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -5.604 6.109 -0.752 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -6.100 5.406 0.775 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -4.559 5.141 2.461 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -2.931 5.814 2.326 1.00 0.00 H new ATOM 343 N GLN B 24 -5.208 0.746 -0.899 1.00 0.00 N ATOM 344 CA GLN B 24 -5.445 -0.491 -1.628 1.00 0.00 C ATOM 345 C GLN B 24 -6.213 -1.478 -0.753 1.00 0.00 C ATOM 346 O GLN B 24 -7.113 -2.169 -1.225 1.00 0.00 O ATOM 347 CB GLN B 24 -4.091 -1.053 -2.080 1.00 0.00 C ATOM 348 CG GLN B 24 -4.177 -2.255 -3.033 1.00 0.00 C ATOM 349 CD GLN B 24 -3.320 -2.063 -4.282 1.00 0.00 C ATOM 350 OE1 GLN B 24 -2.380 -2.818 -4.532 1.00 0.00 O ATOM 351 NE2 GLN B 24 -3.666 -1.115 -5.136 1.00 0.00 N ATOM 0 H GLN B 24 -4.214 0.937 -0.772 1.00 0.00 H new ATOM 0 HA GLN B 24 -6.058 -0.307 -2.510 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -3.529 -0.258 -2.570 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -3.523 -1.347 -1.197 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -3.856 -3.155 -2.509 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -5.215 -2.410 -3.327 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -4.446 -0.494 -4.920 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -3.153 -1.004 -6.011 1.00 0.00 H new ATOM 360 N TYR B 25 -5.908 -1.504 0.539 1.00 0.00 N ATOM 361 CA TYR B 25 -6.544 -2.365 1.530 1.00 0.00 C ATOM 362 C TYR B 25 -7.939 -1.860 1.913 1.00 0.00 C ATOM 363 O TYR B 25 -8.650 -2.510 2.671 1.00 0.00 O ATOM 364 CB TYR B 25 -5.610 -2.454 2.738 1.00 0.00 C ATOM 365 CG TYR B 25 -5.864 -3.618 3.665 1.00 0.00 C ATOM 366 CD1 TYR B 25 -5.592 -4.925 3.230 1.00 0.00 C ATOM 367 CD2 TYR B 25 -6.242 -3.392 4.998 1.00 0.00 C ATOM 368 CE1 TYR B 25 -5.688 -6.012 4.114 1.00 0.00 C ATOM 369 CE2 TYR B 25 -6.333 -4.470 5.891 1.00 0.00 C ATOM 370 CZ TYR B 25 -6.043 -5.781 5.460 1.00 0.00 C ATOM 371 OH TYR B 25 -6.068 -6.794 6.364 1.00 0.00 O ATOM 0 H TYR B 25 -5.186 -0.905 0.940 1.00 0.00 H new ATOM 0 HA TYR B 25 -6.701 -3.360 1.114 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -4.583 -2.514 2.379 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -5.694 -1.530 3.310 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -5.305 -5.096 2.203 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -6.462 -2.390 5.335 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -5.492 -7.016 3.767 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -6.627 -4.295 6.915 1.00 0.00 H new ATOM 0 HH TYR B 25 -6.334 -6.444 7.240 1.00 0.00 H new ATOM 381 N LEU B 26 -8.394 -0.746 1.336 1.00 0.00 N ATOM 382 CA LEU B 26 -9.722 -0.186 1.581 1.00 0.00 C ATOM 383 C LEU B 26 -10.556 -0.206 0.304 1.00 0.00 C ATOM 384 O LEU B 26 -11.774 -0.411 0.349 1.00 0.00 O ATOM 385 CB LEU B 26 -9.596 1.232 2.160 1.00 0.00 C ATOM 386 CG LEU B 26 -8.969 1.266 3.566 1.00 0.00 C ATOM 387 CD1 LEU B 26 -8.430 2.665 3.866 1.00 0.00 C ATOM 388 CD2 LEU B 26 -9.991 0.847 4.627 1.00 0.00 C ATOM 0 H LEU B 26 -7.841 -0.200 0.675 1.00 0.00 H new ATOM 0 HA LEU B 26 -10.241 -0.802 2.316 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.991 1.839 1.486 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -10.585 1.689 2.200 1.00 0.00 H new ATOM 0 HG LEU B 26 -8.142 0.557 3.594 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -7.989 2.679 4.863 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -7.671 2.928 3.129 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -9.246 3.387 3.820 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.526 0.878 5.612 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -10.840 1.530 4.604 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -10.335 -0.166 4.420 1.00 0.00 H new ATOM 400 N ASN B 27 -9.862 -0.390 -0.811 1.00 0.00 N ATOM 401 CA ASN B 27 -10.392 -0.441 -2.158 1.00 0.00 C ATOM 402 C ASN B 27 -10.537 -1.845 -2.718 1.00 0.00 C ATOM 403 O ASN B 27 -11.021 -2.021 -3.834 1.00 0.00 O ATOM 404 CB ASN B 27 -9.522 0.435 -3.066 1.00 0.00 C ATOM 405 CG ASN B 27 -10.137 1.807 -3.300 1.00 0.00 C ATOM 406 OD1 ASN B 27 -11.291 1.922 -3.702 1.00 0.00 O ATOM 407 ND2 ASN B 27 -9.385 2.866 -3.068 1.00 0.00 N ATOM 0 H ASN B 27 -8.850 -0.515 -0.793 1.00 0.00 H new ATOM 0 HA ASN B 27 -11.411 -0.055 -2.120 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -8.535 0.552 -2.618 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -9.380 -0.066 -4.024 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -9.760 3.802 -3.222 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -8.428 2.749 -2.734 1.00 0.00 H new ATOM 414 N VAL B 28 -10.205 -2.856 -1.929 1.00 0.00 N ATOM 415 CA VAL B 28 -10.326 -4.260 -2.306 1.00 0.00 C ATOM 416 C VAL B 28 -11.011 -5.038 -1.181 1.00 0.00 C ATOM 417 O VAL B 28 -11.591 -6.096 -1.422 1.00 0.00 O ATOM 418 CB VAL B 28 -8.953 -4.838 -2.717 1.00 0.00 C ATOM 419 CG1 VAL B 28 -9.108 -6.235 -3.343 1.00 0.00 C ATOM 420 CG2 VAL B 28 -8.257 -3.991 -3.795 1.00 0.00 C ATOM 0 H VAL B 28 -9.836 -2.722 -0.988 1.00 0.00 H new ATOM 0 HA VAL B 28 -10.960 -4.357 -3.187 1.00 0.00 H new ATOM 0 HB VAL B 28 -8.367 -4.857 -1.798 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -8.127 -6.619 -3.623 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -9.568 -6.909 -2.620 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -9.739 -6.168 -4.230 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -7.297 -4.441 -4.048 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -8.884 -3.949 -4.686 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -8.096 -2.981 -3.417 1.00 0.00 H new ATOM 430 N VAL B 29 -11.076 -4.444 0.012 1.00 0.00 N ATOM 431 CA VAL B 29 -11.707 -5.073 1.163 1.00 0.00 C ATOM 432 C VAL B 29 -13.158 -4.607 1.157 1.00 0.00 C ATOM 433 O VAL B 29 -14.055 -5.371 0.783 1.00 0.00 O ATOM 434 CB VAL B 29 -10.902 -4.796 2.454 1.00 0.00 C ATOM 435 CG1 VAL B 29 -11.546 -5.452 3.679 1.00 0.00 C ATOM 436 CG2 VAL B 29 -9.470 -5.345 2.365 1.00 0.00 C ATOM 0 H VAL B 29 -10.693 -3.518 0.202 1.00 0.00 H new ATOM 0 HA VAL B 29 -11.709 -6.162 1.115 1.00 0.00 H new ATOM 0 HB VAL B 29 -10.892 -3.711 2.558 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -10.950 -5.233 4.565 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -12.554 -5.060 3.814 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -11.594 -6.531 3.531 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -8.939 -5.129 3.292 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -9.503 -6.423 2.208 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -8.950 -4.873 1.531 1.00 0.00 H new ATOM 446 N THR B 30 -13.373 -3.302 1.342 1.00 0.00 N ATOM 447 CA THR B 30 -14.722 -2.739 1.352 1.00 0.00 C ATOM 448 C THR B 30 -15.358 -2.799 -0.037 1.00 0.00 C ATOM 449 O THR B 30 -16.561 -3.026 -0.140 1.00 0.00 O ATOM 450 CB THR B 30 -14.810 -1.313 1.940 1.00 0.00 C ATOM 451 OG1 THR B 30 -13.564 -0.726 2.302 1.00 0.00 O ATOM 452 CG2 THR B 30 -15.749 -1.230 3.147 1.00 0.00 C ATOM 0 H THR B 30 -12.630 -2.618 1.487 1.00 0.00 H new ATOM 0 HA THR B 30 -15.293 -3.372 2.031 1.00 0.00 H new ATOM 0 HB THR B 30 -15.212 -0.738 1.106 1.00 0.00 H new ATOM 0 HG1 THR B 30 -13.068 -0.486 1.492 1.00 0.00 H new ATOM 0 HG21 THR B 30 -15.773 -0.206 3.520 1.00 0.00 H new ATOM 0 HG22 THR B 30 -16.753 -1.531 2.848 1.00 0.00 H new ATOM 0 HG23 THR B 30 -15.390 -1.894 3.933 1.00 0.00 H new ATOM 460 N ARG B 31 -14.570 -2.720 -1.117 1.00 0.00 N ATOM 461 CA ARG B 31 -15.108 -2.782 -2.481 1.00 0.00 C ATOM 462 C ARG B 31 -15.770 -4.127 -2.780 1.00 0.00 C ATOM 463 O ARG B 31 -16.643 -4.220 -3.645 1.00 0.00 O ATOM 464 CB ARG B 31 -13.997 -2.444 -3.484 1.00 0.00 C ATOM 465 CG ARG B 31 -14.541 -2.083 -4.871 1.00 0.00 C ATOM 466 CD ARG B 31 -13.429 -1.657 -5.820 1.00 0.00 C ATOM 467 NE ARG B 31 -13.979 -1.239 -7.115 1.00 0.00 N ATOM 468 CZ ARG B 31 -13.330 -1.193 -8.280 1.00 0.00 C ATOM 469 NH1 ARG B 31 -12.034 -1.471 -8.347 1.00 0.00 N ATOM 470 NH2 ARG B 31 -14.005 -0.860 -9.375 1.00 0.00 N ATOM 0 H ARG B 31 -13.557 -2.613 -1.072 1.00 0.00 H new ATOM 0 HA ARG B 31 -15.900 -2.039 -2.578 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -13.409 -1.610 -3.101 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -13.322 -3.296 -3.573 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -15.068 -2.941 -5.290 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -15.268 -1.277 -4.778 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -12.863 -0.837 -5.379 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -12.733 -2.483 -5.965 1.00 0.00 H new ATOM 0 HE ARG B 31 -14.958 -0.954 -7.126 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -11.522 -1.724 -7.502 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -11.550 -1.432 -9.244 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -15.000 -0.645 -9.315 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -13.528 -0.819 -10.276 1.00 0.00 H new ATOM 484 N HIS B 32 -15.422 -5.147 -2.004 1.00 0.00 N ATOM 485 CA HIS B 32 -15.921 -6.504 -2.086 1.00 0.00 C ATOM 486 C HIS B 32 -16.718 -6.865 -0.820 1.00 0.00 C ATOM 487 O HIS B 32 -16.929 -8.050 -0.577 1.00 0.00 O ATOM 488 CB HIS B 32 -14.733 -7.455 -2.334 1.00 0.00 C ATOM 489 CG HIS B 32 -14.198 -7.529 -3.747 1.00 0.00 C ATOM 490 ND1 HIS B 32 -13.089 -8.255 -4.124 1.00 0.00 N ATOM 491 CD2 HIS B 32 -14.783 -7.050 -4.890 1.00 0.00 C ATOM 492 CE1 HIS B 32 -13.012 -8.237 -5.464 1.00 0.00 C ATOM 493 NE2 HIS B 32 -14.035 -7.524 -5.976 1.00 0.00 N ATOM 0 H HIS B 32 -14.739 -5.035 -1.254 1.00 0.00 H new ATOM 0 HA HIS B 32 -16.615 -6.604 -2.921 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -13.916 -7.155 -1.677 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -15.033 -8.458 -2.032 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -15.660 -6.422 -4.944 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -12.243 -8.723 -6.047 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -14.228 -7.361 -6.964 1.00 0.00 H new ATOM 501 N ARG B 33 -17.119 -5.906 0.026 1.00 0.00 N ATOM 502 CA ARG B 33 -17.888 -6.176 1.251 1.00 0.00 C ATOM 503 C ARG B 33 -19.072 -5.229 1.414 1.00 0.00 C ATOM 504 O ARG B 33 -20.082 -5.630 1.991 1.00 0.00 O ATOM 505 CB ARG B 33 -16.955 -6.194 2.473 1.00 0.00 C ATOM 506 CG ARG B 33 -17.621 -6.658 3.781 1.00 0.00 C ATOM 507 CD ARG B 33 -18.114 -5.472 4.614 1.00 0.00 C ATOM 508 NE ARG B 33 -18.563 -5.878 5.953 1.00 0.00 N ATOM 509 CZ ARG B 33 -19.828 -5.898 6.389 1.00 0.00 C ATOM 510 NH1 ARG B 33 -20.845 -5.760 5.544 1.00 0.00 N ATOM 511 NH2 ARG B 33 -20.072 -6.038 7.684 1.00 0.00 N ATOM 0 H ARG B 33 -16.919 -4.917 -0.120 1.00 0.00 H new ATOM 0 HA ARG B 33 -18.330 -7.169 1.164 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -16.110 -6.848 2.259 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -16.553 -5.192 2.621 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -18.460 -7.315 3.550 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -16.910 -7.243 4.365 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -17.312 -4.740 4.709 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -18.935 -4.980 4.092 1.00 0.00 H new ATOM 0 HE ARG B 33 -17.842 -6.172 6.612 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -20.667 -5.637 4.547 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -21.803 -5.778 5.892 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -19.298 -6.130 8.342 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -21.034 -6.054 8.023 1.00 0.00 H new ATOM 525 N TYR B 34 -18.977 -3.982 0.944 1.00 0.00 N ATOM 526 CA TYR B 34 -20.051 -3.000 1.019 1.00 0.00 C ATOM 527 C TYR B 34 -21.073 -3.301 -0.092 1.00 0.00 C ATOM 528 O TYR B 34 -21.355 -2.471 -0.944 1.00 0.00 O ATOM 529 CB TYR B 34 -19.447 -1.588 0.943 1.00 0.00 C ATOM 530 CG TYR B 34 -20.393 -0.441 1.265 1.00 0.00 C ATOM 531 CD1 TYR B 34 -20.763 -0.170 2.595 1.00 0.00 C ATOM 532 CD2 TYR B 34 -20.864 0.395 0.239 1.00 0.00 C ATOM 533 CE1 TYR B 34 -21.551 0.952 2.903 1.00 0.00 C ATOM 534 CE2 TYR B 34 -21.668 1.507 0.528 1.00 0.00 C ATOM 535 CZ TYR B 34 -22.001 1.794 1.865 1.00 0.00 C ATOM 536 OH TYR B 34 -22.691 2.923 2.161 1.00 0.00 O ATOM 0 H TYR B 34 -18.134 -3.625 0.493 1.00 0.00 H new ATOM 0 HA TYR B 34 -20.587 -3.056 1.966 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -18.601 -1.539 1.629 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -19.052 -1.436 -0.062 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -20.439 -0.830 3.386 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -20.603 0.178 -0.786 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -21.811 1.168 3.929 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -22.029 2.139 -0.270 1.00 0.00 H new ATOM 0 HH TYR B 34 -22.926 3.390 1.332 1.00 0.00 H new