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 X(o=0,f=-0.17) 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= 0.262 K(o=0.26,f=-3.6!) USER MOD Single : B 30 THR OG1 : rot 84:sc= 0.673 USER MOD Single : B 32 HIS : no HE2:sc= 0.259 K(o=0.26,f=-1.2) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N VAL B 12 9.253 10.702 -3.551 1.00 0.00 N ATOM 136 CA VAL B 12 7.790 10.629 -3.532 1.00 0.00 C ATOM 137 C VAL B 12 7.290 9.296 -4.121 1.00 0.00 C ATOM 138 O VAL B 12 6.230 8.812 -3.730 1.00 0.00 O ATOM 139 CB VAL B 12 7.155 11.880 -4.187 1.00 0.00 C ATOM 140 CG1 VAL B 12 5.660 11.997 -3.859 1.00 0.00 C ATOM 141 CG2 VAL B 12 7.830 13.189 -3.736 1.00 0.00 C ATOM 0 HA VAL B 12 7.455 10.638 -2.495 1.00 0.00 H new ATOM 0 HB VAL B 12 7.300 11.744 -5.259 1.00 0.00 H new ATOM 0 HG11 VAL B 12 5.251 12.887 -4.337 1.00 0.00 H new ATOM 0 HG12 VAL B 12 5.137 11.115 -4.227 1.00 0.00 H new ATOM 0 HG13 VAL B 12 5.529 12.072 -2.779 1.00 0.00 H new ATOM 0 HG21 VAL B 12 7.347 14.035 -4.225 1.00 0.00 H new ATOM 0 HG22 VAL B 12 7.737 13.293 -2.655 1.00 0.00 H new ATOM 0 HG23 VAL B 12 8.885 13.167 -4.009 1.00 0.00 H new ATOM 151 N GLU B 13 8.046 8.640 -5.006 1.00 0.00 N ATOM 152 CA GLU B 13 7.647 7.355 -5.580 1.00 0.00 C ATOM 153 C GLU B 13 7.624 6.277 -4.478 1.00 0.00 C ATOM 154 O GLU B 13 6.779 5.380 -4.483 1.00 0.00 O ATOM 155 CB GLU B 13 8.617 6.992 -6.712 1.00 0.00 C ATOM 156 CG GLU B 13 8.076 5.832 -7.550 1.00 0.00 C ATOM 157 CD GLU B 13 9.039 5.445 -8.668 1.00 0.00 C ATOM 158 OE1 GLU B 13 8.935 6.000 -9.792 1.00 0.00 O ATOM 159 OE2 GLU B 13 9.776 4.450 -8.508 1.00 0.00 O ATOM 0 H GLU B 13 8.946 8.983 -5.342 1.00 0.00 H new ATOM 0 HA GLU B 13 6.642 7.420 -5.997 1.00 0.00 H new ATOM 0 HB2 GLU B 13 8.778 7.861 -7.350 1.00 0.00 H new ATOM 0 HB3 GLU B 13 9.586 6.721 -6.292 1.00 0.00 H new ATOM 0 HG2 GLU B 13 7.900 4.970 -6.907 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.114 6.111 -7.979 1.00 0.00 H new ATOM 166 N ASP B 14 8.565 6.345 -3.533 1.00 0.00 N ATOM 167 CA ASP B 14 8.697 5.422 -2.404 1.00 0.00 C ATOM 168 C ASP B 14 7.663 5.736 -1.320 1.00 0.00 C ATOM 169 O ASP B 14 7.228 4.855 -0.571 1.00 0.00 O ATOM 170 CB ASP B 14 10.111 5.544 -1.828 1.00 0.00 C ATOM 171 CG ASP B 14 10.333 4.637 -0.622 1.00 0.00 C ATOM 172 OD1 ASP B 14 10.537 3.423 -0.836 1.00 0.00 O ATOM 173 OD2 ASP B 14 10.446 5.165 0.511 1.00 0.00 O ATOM 0 H ASP B 14 9.282 7.071 -3.533 1.00 0.00 H new ATOM 0 HA ASP B 14 8.522 4.404 -2.752 1.00 0.00 H new ATOM 0 HB2 ASP B 14 10.837 5.297 -2.602 1.00 0.00 H new ATOM 0 HB3 ASP B 14 10.293 6.579 -1.538 1.00 0.00 H new ATOM 178 N LEU B 15 7.200 6.985 -1.292 1.00 0.00 N ATOM 179 CA LEU B 15 6.219 7.471 -0.358 1.00 0.00 C ATOM 180 C LEU B 15 4.816 7.042 -0.792 1.00 0.00 C ATOM 181 O LEU B 15 4.042 6.560 0.036 1.00 0.00 O ATOM 182 CB LEU B 15 6.354 8.999 -0.282 1.00 0.00 C ATOM 183 CG LEU B 15 5.719 9.502 1.012 1.00 0.00 C ATOM 184 CD1 LEU B 15 6.637 9.248 2.211 1.00 0.00 C ATOM 185 CD2 LEU B 15 5.391 10.992 0.932 1.00 0.00 C ATOM 0 H LEU B 15 7.516 7.701 -1.946 1.00 0.00 H new ATOM 0 HA LEU B 15 6.384 7.048 0.633 1.00 0.00 H new ATOM 0 HB2 LEU B 15 7.405 9.284 -0.319 1.00 0.00 H new ATOM 0 HB3 LEU B 15 5.868 9.461 -1.142 1.00 0.00 H new ATOM 0 HG LEU B 15 4.791 8.946 1.148 1.00 0.00 H new ATOM 0 HD11 LEU B 15 6.160 9.616 3.119 1.00 0.00 H new ATOM 0 HD12 LEU B 15 6.823 8.178 2.307 1.00 0.00 H new ATOM 0 HD13 LEU B 15 7.583 9.769 2.062 1.00 0.00 H new ATOM 0 HD21 LEU B 15 4.940 11.316 1.870 1.00 0.00 H new ATOM 0 HD22 LEU B 15 6.306 11.557 0.755 1.00 0.00 H new ATOM 0 HD23 LEU B 15 4.692 11.167 0.114 1.00 0.00 H new ATOM 197 N ILE B 16 4.480 7.202 -2.077 1.00 0.00 N ATOM 198 CA ILE B 16 3.174 6.828 -2.615 1.00 0.00 C ATOM 199 C ILE B 16 2.996 5.316 -2.543 1.00 0.00 C ATOM 200 O ILE B 16 1.917 4.879 -2.155 1.00 0.00 O ATOM 201 CB ILE B 16 2.957 7.398 -4.037 1.00 0.00 C ATOM 202 CG1 ILE B 16 2.869 8.941 -4.025 1.00 0.00 C ATOM 203 CG2 ILE B 16 1.705 6.835 -4.737 1.00 0.00 C ATOM 204 CD1 ILE B 16 1.814 9.566 -3.108 1.00 0.00 C ATOM 0 H ILE B 16 5.112 7.597 -2.774 1.00 0.00 H new ATOM 0 HA ILE B 16 2.395 7.278 -1.999 1.00 0.00 H new ATOM 0 HB ILE B 16 3.832 7.080 -4.604 1.00 0.00 H new ATOM 0 HG12 ILE B 16 3.844 9.334 -3.738 1.00 0.00 H new ATOM 0 HG13 ILE B 16 2.676 9.278 -5.043 1.00 0.00 H new ATOM 0 HG21 ILE B 16 1.613 7.277 -5.729 1.00 0.00 H new ATOM 0 HG22 ILE B 16 1.795 5.753 -4.829 1.00 0.00 H new ATOM 0 HG23 ILE B 16 0.820 7.077 -4.149 1.00 0.00 H new ATOM 0 HD11 ILE B 16 1.856 10.652 -3.192 1.00 0.00 H new ATOM 0 HD12 ILE B 16 0.824 9.217 -3.402 1.00 0.00 H new ATOM 0 HD13 ILE B 16 2.010 9.274 -2.076 1.00 0.00 H new ATOM 216 N ARG B 17 4.019 4.504 -2.838 1.00 0.00 N ATOM 217 CA ARG B 17 3.851 3.051 -2.754 1.00 0.00 C ATOM 218 C ARG B 17 3.487 2.644 -1.331 1.00 0.00 C ATOM 219 O ARG B 17 2.523 1.897 -1.145 1.00 0.00 O ATOM 220 CB ARG B 17 5.105 2.336 -3.289 1.00 0.00 C ATOM 221 CG ARG B 17 5.082 0.809 -3.072 1.00 0.00 C ATOM 222 CD ARG B 17 6.435 0.154 -3.359 1.00 0.00 C ATOM 223 NE ARG B 17 6.858 0.331 -4.754 1.00 0.00 N ATOM 224 CZ ARG B 17 6.674 -0.544 -5.742 1.00 0.00 C ATOM 225 NH1 ARG B 17 5.948 -1.638 -5.534 1.00 0.00 N ATOM 226 NH2 ARG B 17 7.229 -0.324 -6.931 1.00 0.00 N ATOM 0 H ARG B 17 4.945 4.817 -3.129 1.00 0.00 H new ATOM 0 HA ARG B 17 3.022 2.738 -3.389 1.00 0.00 H new ATOM 0 HB2 ARG B 17 5.204 2.542 -4.355 1.00 0.00 H new ATOM 0 HB3 ARG B 17 5.987 2.751 -2.801 1.00 0.00 H new ATOM 0 HG2 ARG B 17 4.790 0.596 -2.044 1.00 0.00 H new ATOM 0 HG3 ARG B 17 4.323 0.365 -3.717 1.00 0.00 H new ATOM 0 HD2 ARG B 17 7.189 0.579 -2.697 1.00 0.00 H new ATOM 0 HD3 ARG B 17 6.376 -0.911 -3.132 1.00 0.00 H new ATOM 0 HE ARG B 17 7.335 1.202 -4.988 1.00 0.00 H new ATOM 0 HH11 ARG B 17 5.532 -1.807 -4.618 1.00 0.00 H new ATOM 0 HH12 ARG B 17 5.807 -2.308 -6.290 1.00 0.00 H new ATOM 0 HH21 ARG B 17 7.793 0.512 -7.084 1.00 0.00 H new ATOM 0 HH22 ARG B 17 7.091 -0.991 -7.690 1.00 0.00 H new ATOM 240 N PHE B 18 4.199 3.179 -0.342 1.00 0.00 N ATOM 241 CA PHE B 18 3.950 2.892 1.063 1.00 0.00 C ATOM 242 C PHE B 18 2.532 3.324 1.461 1.00 0.00 C ATOM 243 O PHE B 18 1.890 2.684 2.290 1.00 0.00 O ATOM 244 CB PHE B 18 5.013 3.637 1.880 1.00 0.00 C ATOM 245 CG PHE B 18 4.936 3.429 3.376 1.00 0.00 C ATOM 246 CD1 PHE B 18 5.552 2.306 3.954 1.00 0.00 C ATOM 247 CD2 PHE B 18 4.289 4.369 4.199 1.00 0.00 C ATOM 248 CE1 PHE B 18 5.549 2.139 5.348 1.00 0.00 C ATOM 249 CE2 PHE B 18 4.270 4.189 5.592 1.00 0.00 C ATOM 250 CZ PHE B 18 4.911 3.082 6.169 1.00 0.00 C ATOM 0 H PHE B 18 4.970 3.828 -0.497 1.00 0.00 H new ATOM 0 HA PHE B 18 4.016 1.821 1.255 1.00 0.00 H new ATOM 0 HB2 PHE B 18 5.999 3.324 1.536 1.00 0.00 H new ATOM 0 HB3 PHE B 18 4.927 4.704 1.672 1.00 0.00 H new ATOM 0 HD1 PHE B 18 6.029 1.570 3.324 1.00 0.00 H new ATOM 0 HD2 PHE B 18 3.807 5.230 3.759 1.00 0.00 H new ATOM 0 HE1 PHE B 18 6.038 1.283 5.789 1.00 0.00 H new ATOM 0 HE2 PHE B 18 3.761 4.904 6.221 1.00 0.00 H new ATOM 0 HZ PHE B 18 4.913 2.956 7.242 1.00 0.00 H new ATOM 260 N TYR B 19 2.028 4.402 0.855 1.00 0.00 N ATOM 261 CA TYR B 19 0.701 4.934 1.140 1.00 0.00 C ATOM 262 C TYR B 19 -0.385 4.041 0.544 1.00 0.00 C ATOM 263 O TYR B 19 -1.379 3.727 1.206 1.00 0.00 O ATOM 264 CB TYR B 19 0.601 6.346 0.546 1.00 0.00 C ATOM 265 CG TYR B 19 -0.522 7.181 1.121 1.00 0.00 C ATOM 266 CD1 TYR B 19 -0.344 7.850 2.345 1.00 0.00 C ATOM 267 CD2 TYR B 19 -1.737 7.310 0.425 1.00 0.00 C ATOM 268 CE1 TYR B 19 -1.368 8.657 2.868 1.00 0.00 C ATOM 269 CE2 TYR B 19 -2.773 8.098 0.954 1.00 0.00 C ATOM 270 CZ TYR B 19 -2.592 8.780 2.177 1.00 0.00 C ATOM 271 OH TYR B 19 -3.609 9.522 2.686 1.00 0.00 O ATOM 0 H TYR B 19 2.537 4.932 0.147 1.00 0.00 H new ATOM 0 HA TYR B 19 0.552 4.967 2.219 1.00 0.00 H new ATOM 0 HB2 TYR B 19 1.545 6.865 0.710 1.00 0.00 H new ATOM 0 HB3 TYR B 19 0.464 6.266 -0.532 1.00 0.00 H new ATOM 0 HD1 TYR B 19 0.585 7.743 2.886 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -1.874 6.802 -0.518 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -1.218 9.183 3.799 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -3.710 8.182 0.424 1.00 0.00 H new ATOM 0 HH TYR B 19 -4.373 9.493 2.073 1.00 0.00 H new ATOM 281 N ASN B 20 -0.169 3.635 -0.708 1.00 0.00 N ATOM 282 CA ASN B 20 -1.057 2.799 -1.505 1.00 0.00 C ATOM 283 C ASN B 20 -1.310 1.425 -0.903 1.00 0.00 C ATOM 284 O ASN B 20 -2.409 0.912 -1.076 1.00 0.00 O ATOM 285 CB ASN B 20 -0.513 2.610 -2.924 1.00 0.00 C ATOM 286 CG ASN B 20 -1.532 1.892 -3.812 1.00 0.00 C ATOM 287 OD1 ASN B 20 -2.715 2.229 -3.840 1.00 0.00 O ATOM 288 ND2 ASN B 20 -1.095 0.946 -4.625 1.00 0.00 N ATOM 0 H ASN B 20 0.676 3.896 -1.217 1.00 0.00 H new ATOM 0 HA ASN B 20 -2.005 3.337 -1.524 1.00 0.00 H new ATOM 0 HB2 ASN B 20 -0.269 3.581 -3.356 1.00 0.00 H new ATOM 0 HB3 ASN B 20 0.413 2.035 -2.889 1.00 0.00 H new ATOM 0 HD21 ASN B 20 -1.738 0.495 -5.276 1.00 0.00 H new ATOM 0 HD22 ASN B 20 -0.114 0.667 -4.602 1.00 0.00 H new ATOM 295 N ASP B 21 -0.360 0.842 -0.165 1.00 0.00 N ATOM 296 CA ASP B 21 -0.572 -0.484 0.443 1.00 0.00 C ATOM 297 C ASP B 21 -1.800 -0.436 1.361 1.00 0.00 C ATOM 298 O ASP B 21 -2.679 -1.299 1.307 1.00 0.00 O ATOM 299 CB ASP B 21 0.671 -0.961 1.211 1.00 0.00 C ATOM 300 CG ASP B 21 0.555 -2.444 1.583 1.00 0.00 C ATOM 301 OD1 ASP B 21 -0.010 -2.778 2.652 1.00 0.00 O ATOM 302 OD2 ASP B 21 0.936 -3.302 0.752 1.00 0.00 O ATOM 0 H ASP B 21 0.552 1.257 0.027 1.00 0.00 H new ATOM 0 HA ASP B 21 -0.749 -1.206 -0.354 1.00 0.00 H new ATOM 0 HB2 ASP B 21 1.561 -0.804 0.602 1.00 0.00 H new ATOM 0 HB3 ASP B 21 0.795 -0.365 2.115 1.00 0.00 H new ATOM 307 N LEU B 22 -1.918 0.640 2.146 1.00 0.00 N ATOM 308 CA LEU B 22 -3.035 0.856 3.062 1.00 0.00 C ATOM 309 C LEU B 22 -4.286 1.216 2.255 1.00 0.00 C ATOM 310 O LEU B 22 -5.385 0.773 2.585 1.00 0.00 O ATOM 311 CB LEU B 22 -2.690 1.957 4.079 1.00 0.00 C ATOM 312 CG LEU B 22 -1.528 1.576 5.022 1.00 0.00 C ATOM 313 CD1 LEU B 22 -1.051 2.810 5.789 1.00 0.00 C ATOM 314 CD2 LEU B 22 -1.923 0.492 6.032 1.00 0.00 C ATOM 0 H LEU B 22 -1.230 1.393 2.161 1.00 0.00 H new ATOM 0 HA LEU B 22 -3.231 -0.058 3.623 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.429 2.869 3.542 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.574 2.181 4.676 1.00 0.00 H new ATOM 0 HG LEU B 22 -0.730 1.180 4.394 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -0.231 2.532 6.452 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -0.707 3.566 5.084 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -1.874 3.212 6.379 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -1.070 0.261 6.670 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.749 0.850 6.646 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -2.231 -0.407 5.499 1.00 0.00 H new ATOM 326 N GLN B 23 -4.143 1.999 1.177 1.00 0.00 N ATOM 327 CA GLN B 23 -5.287 2.369 0.347 1.00 0.00 C ATOM 328 C GLN B 23 -5.874 1.137 -0.350 1.00 0.00 C ATOM 329 O GLN B 23 -7.094 1.088 -0.515 1.00 0.00 O ATOM 330 CB GLN B 23 -4.930 3.431 -0.701 1.00 0.00 C ATOM 331 CG GLN B 23 -4.512 4.778 -0.101 1.00 0.00 C ATOM 332 CD GLN B 23 -4.556 5.866 -1.170 1.00 0.00 C ATOM 333 OE1 GLN B 23 -3.786 5.860 -2.129 1.00 0.00 O ATOM 334 NE2 GLN B 23 -5.460 6.819 -1.057 1.00 0.00 N ATOM 0 H GLN B 23 -3.251 2.384 0.865 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.031 2.798 1.017 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.119 3.054 -1.324 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -5.789 3.586 -1.354 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -5.176 5.040 0.722 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -3.506 4.704 0.312 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -6.099 6.824 -0.262 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -5.521 7.551 -1.765 1.00 0.00 H new ATOM 343 N GLN B 24 -5.046 0.157 -0.740 1.00 0.00 N ATOM 344 CA GLN B 24 -5.459 -1.077 -1.400 1.00 0.00 C ATOM 345 C GLN B 24 -6.359 -1.869 -0.456 1.00 0.00 C ATOM 346 O GLN B 24 -7.430 -2.316 -0.858 1.00 0.00 O ATOM 347 CB GLN B 24 -4.239 -1.894 -1.850 1.00 0.00 C ATOM 348 CG GLN B 24 -4.666 -3.106 -2.694 1.00 0.00 C ATOM 349 CD GLN B 24 -3.485 -3.924 -3.213 1.00 0.00 C ATOM 350 OE1 GLN B 24 -3.382 -5.119 -2.959 1.00 0.00 O ATOM 351 NE2 GLN B 24 -2.700 -3.388 -4.135 1.00 0.00 N ATOM 0 H GLN B 24 -4.037 0.209 -0.597 1.00 0.00 H new ATOM 0 HA GLN B 24 -6.024 -0.839 -2.301 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -3.567 -1.261 -2.430 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -3.682 -2.233 -0.977 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -5.310 -3.749 -2.094 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -5.260 -2.760 -3.540 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -2.776 -2.395 -4.355 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -2.019 -3.968 -4.625 1.00 0.00 H new ATOM 360 N TYR B 25 -6.005 -1.887 0.825 1.00 0.00 N ATOM 361 CA TYR B 25 -6.740 -2.562 1.890 1.00 0.00 C ATOM 362 C TYR B 25 -8.135 -1.960 2.084 1.00 0.00 C ATOM 363 O TYR B 25 -9.003 -2.591 2.688 1.00 0.00 O ATOM 364 CB TYR B 25 -5.931 -2.437 3.184 1.00 0.00 C ATOM 365 CG TYR B 25 -5.689 -3.743 3.899 1.00 0.00 C ATOM 366 CD1 TYR B 25 -4.615 -4.560 3.508 1.00 0.00 C ATOM 367 CD2 TYR B 25 -6.478 -4.104 5.004 1.00 0.00 C ATOM 368 CE1 TYR B 25 -4.288 -5.706 4.249 1.00 0.00 C ATOM 369 CE2 TYR B 25 -6.174 -5.263 5.736 1.00 0.00 C ATOM 370 CZ TYR B 25 -5.061 -6.053 5.377 1.00 0.00 C ATOM 371 OH TYR B 25 -4.708 -7.117 6.139 1.00 0.00 O ATOM 0 H TYR B 25 -5.167 -1.414 1.163 1.00 0.00 H new ATOM 0 HA TYR B 25 -6.875 -3.609 1.620 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -4.969 -1.980 2.953 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -6.452 -1.759 3.859 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -4.038 -4.305 2.632 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -7.319 -3.490 5.291 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -3.448 -6.319 3.957 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -6.792 -5.550 6.574 1.00 0.00 H new ATOM 0 HH TYR B 25 -5.345 -7.217 6.877 1.00 0.00 H new ATOM 381 N LEU B 26 -8.382 -0.773 1.534 1.00 0.00 N ATOM 382 CA LEU B 26 -9.639 -0.035 1.584 1.00 0.00 C ATOM 383 C LEU B 26 -10.286 0.005 0.192 1.00 0.00 C ATOM 384 O LEU B 26 -11.438 0.400 0.040 1.00 0.00 O ATOM 385 CB LEU B 26 -9.387 1.361 2.178 1.00 0.00 C ATOM 386 CG LEU B 26 -8.853 1.332 3.630 1.00 0.00 C ATOM 387 CD1 LEU B 26 -8.276 2.698 4.011 1.00 0.00 C ATOM 388 CD2 LEU B 26 -9.940 0.929 4.634 1.00 0.00 C ATOM 0 H LEU B 26 -7.665 -0.272 1.010 1.00 0.00 H new ATOM 0 HA LEU B 26 -10.351 -0.539 2.237 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.672 1.891 1.548 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -10.316 1.930 2.153 1.00 0.00 H new ATOM 0 HG LEU B 26 -8.066 0.579 3.671 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -7.904 2.663 5.035 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -7.458 2.948 3.336 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -9.055 3.456 3.934 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.521 0.922 5.640 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -10.761 1.644 4.588 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -10.311 -0.066 4.388 1.00 0.00 H new ATOM 400 N ASN B 27 -9.594 -0.515 -0.825 1.00 0.00 N ATOM 401 CA ASN B 27 -10.025 -0.586 -2.213 1.00 0.00 C ATOM 402 C ASN B 27 -10.322 -1.988 -2.706 1.00 0.00 C ATOM 403 O ASN B 27 -10.921 -2.119 -3.771 1.00 0.00 O ATOM 404 CB ASN B 27 -8.967 0.030 -3.147 1.00 0.00 C ATOM 405 CG ASN B 27 -9.442 1.289 -3.832 1.00 0.00 C ATOM 406 OD1 ASN B 27 -10.634 1.490 -4.076 1.00 0.00 O ATOM 407 ND2 ASN B 27 -8.525 2.202 -4.095 1.00 0.00 N ATOM 0 H ASN B 27 -8.667 -0.919 -0.688 1.00 0.00 H new ATOM 0 HA ASN B 27 -10.957 -0.022 -2.239 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -8.069 0.254 -2.571 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -8.687 -0.704 -3.903 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -8.797 3.094 -4.508 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -7.544 2.015 -3.885 1.00 0.00 H new ATOM 414 N VAL B 28 -10.060 -3.001 -1.893 1.00 0.00 N ATOM 415 CA VAL B 28 -10.285 -4.401 -2.226 1.00 0.00 C ATOM 416 C VAL B 28 -11.193 -5.064 -1.193 1.00 0.00 C ATOM 417 O VAL B 28 -11.815 -6.088 -1.482 1.00 0.00 O ATOM 418 CB VAL B 28 -8.901 -5.085 -2.371 1.00 0.00 C ATOM 419 CG1 VAL B 28 -8.991 -6.584 -2.681 1.00 0.00 C ATOM 420 CG2 VAL B 28 -8.091 -4.430 -3.503 1.00 0.00 C ATOM 0 H VAL B 28 -9.675 -2.869 -0.958 1.00 0.00 H new ATOM 0 HA VAL B 28 -10.813 -4.501 -3.174 1.00 0.00 H new ATOM 0 HB VAL B 28 -8.415 -4.958 -1.404 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -7.987 -6.998 -2.769 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -9.523 -7.091 -1.876 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -9.527 -6.730 -3.619 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -7.123 -4.923 -3.590 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -8.634 -4.528 -4.443 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -7.941 -3.374 -3.279 1.00 0.00 H new ATOM 430 N VAL B 29 -11.392 -4.417 -0.045 1.00 0.00 N ATOM 431 CA VAL B 29 -12.209 -4.975 1.029 1.00 0.00 C ATOM 432 C VAL B 29 -13.575 -4.305 1.037 1.00 0.00 C ATOM 433 O VAL B 29 -14.616 -4.933 0.823 1.00 0.00 O ATOM 434 CB VAL B 29 -11.421 -4.863 2.347 1.00 0.00 C ATOM 435 CG1 VAL B 29 -12.215 -5.399 3.540 1.00 0.00 C ATOM 436 CG2 VAL B 29 -10.086 -5.623 2.265 1.00 0.00 C ATOM 0 H VAL B 29 -10.996 -3.501 0.164 1.00 0.00 H new ATOM 0 HA VAL B 29 -12.414 -6.035 0.880 1.00 0.00 H new ATOM 0 HB VAL B 29 -11.232 -3.800 2.497 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -11.620 -5.300 4.448 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -13.138 -4.830 3.648 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -12.453 -6.450 3.376 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -9.553 -5.525 3.211 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -10.279 -6.677 2.065 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -9.479 -5.206 1.461 1.00 0.00 H new ATOM 446 N THR B 30 -13.570 -2.992 1.217 1.00 0.00 N ATOM 447 CA THR B 30 -14.790 -2.197 1.241 1.00 0.00 C ATOM 448 C THR B 30 -15.421 -2.139 -0.152 1.00 0.00 C ATOM 449 O THR B 30 -16.634 -2.024 -0.270 1.00 0.00 O ATOM 450 CB THR B 30 -14.545 -0.809 1.868 1.00 0.00 C ATOM 451 OG1 THR B 30 -13.174 -0.601 2.199 1.00 0.00 O ATOM 452 CG2 THR B 30 -15.382 -0.612 3.129 1.00 0.00 C ATOM 0 H THR B 30 -12.718 -2.447 1.351 1.00 0.00 H new ATOM 0 HA THR B 30 -15.518 -2.685 1.889 1.00 0.00 H new ATOM 0 HB THR B 30 -14.841 -0.083 1.111 1.00 0.00 H new ATOM 0 HG1 THR B 30 -12.690 -0.287 1.407 1.00 0.00 H new ATOM 0 HG21 THR B 30 -15.185 0.376 3.546 1.00 0.00 H new ATOM 0 HG22 THR B 30 -16.440 -0.697 2.881 1.00 0.00 H new ATOM 0 HG23 THR B 30 -15.119 -1.374 3.863 1.00 0.00 H new ATOM 460 N ARG B 31 -14.641 -2.364 -1.214 1.00 0.00 N ATOM 461 CA ARG B 31 -15.106 -2.366 -2.601 1.00 0.00 C ATOM 462 C ARG B 31 -15.906 -3.633 -2.937 1.00 0.00 C ATOM 463 O ARG B 31 -16.208 -3.878 -4.102 1.00 0.00 O ATOM 464 CB ARG B 31 -13.870 -2.226 -3.500 1.00 0.00 C ATOM 465 CG ARG B 31 -14.118 -1.706 -4.926 1.00 0.00 C ATOM 466 CD ARG B 31 -14.677 -0.281 -4.956 1.00 0.00 C ATOM 467 NE ARG B 31 -13.785 0.683 -4.294 1.00 0.00 N ATOM 468 CZ ARG B 31 -14.060 1.975 -4.093 1.00 0.00 C ATOM 469 NH1 ARG B 31 -15.204 2.502 -4.517 1.00 0.00 N ATOM 470 NH2 ARG B 31 -13.160 2.738 -3.484 1.00 0.00 N ATOM 0 H ARG B 31 -13.643 -2.555 -1.128 1.00 0.00 H new ATOM 0 HA ARG B 31 -15.790 -1.534 -2.764 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -13.165 -1.555 -3.009 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -13.387 -3.200 -3.571 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -13.183 -1.735 -5.485 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -14.814 -2.374 -5.434 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -14.834 0.024 -5.991 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -15.652 -0.265 -4.468 1.00 0.00 H new ATOM 0 HE ARG B 31 -12.885 0.338 -3.962 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -15.885 1.919 -5.003 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -15.401 3.490 -4.357 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -12.274 2.336 -3.177 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -13.354 3.726 -3.323 1.00 0.00 H new ATOM 484 N HIS B 32 -16.176 -4.480 -1.946 1.00 0.00 N ATOM 485 CA HIS B 32 -16.919 -5.721 -2.072 1.00 0.00 C ATOM 486 C HIS B 32 -18.057 -5.752 -1.034 1.00 0.00 C ATOM 487 O HIS B 32 -18.539 -6.831 -0.679 1.00 0.00 O ATOM 488 CB HIS B 32 -15.900 -6.865 -1.912 1.00 0.00 C ATOM 489 CG HIS B 32 -16.302 -8.194 -2.497 1.00 0.00 C ATOM 490 ND1 HIS B 32 -17.568 -8.740 -2.523 1.00 0.00 N ATOM 491 CD2 HIS B 32 -15.451 -9.080 -3.103 1.00 0.00 C ATOM 492 CE1 HIS B 32 -17.487 -9.931 -3.136 1.00 0.00 C ATOM 493 NE2 HIS B 32 -16.219 -10.181 -3.499 1.00 0.00 N ATOM 0 H HIS B 32 -15.866 -4.307 -0.990 1.00 0.00 H new ATOM 0 HA HIS B 32 -17.406 -5.824 -3.041 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -14.962 -6.556 -2.373 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -15.703 -7.003 -0.849 1.00 0.00 H new ATOM 0 HD1 HIS B 32 -18.414 -8.315 -2.144 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -14.388 -8.953 -3.248 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -18.322 -10.593 -3.312 1.00 0.00 H new ATOM 501 N ARG B 33 -18.396 -4.607 -0.423 1.00 0.00 N ATOM 502 CA ARG B 33 -19.441 -4.502 0.597 1.00 0.00 C ATOM 503 C ARG B 33 -20.078 -3.116 0.697 1.00 0.00 C ATOM 504 O ARG B 33 -21.261 -3.032 1.022 1.00 0.00 O ATOM 505 CB ARG B 33 -18.801 -4.868 1.953 1.00 0.00 C ATOM 506 CG ARG B 33 -19.715 -4.738 3.183 1.00 0.00 C ATOM 507 CD ARG B 33 -20.907 -5.702 3.188 1.00 0.00 C ATOM 508 NE ARG B 33 -20.488 -7.106 3.310 1.00 0.00 N ATOM 509 CZ ARG B 33 -20.031 -7.689 4.428 1.00 0.00 C ATOM 510 NH1 ARG B 33 -19.895 -6.992 5.553 1.00 0.00 N ATOM 511 NH2 ARG B 33 -19.681 -8.968 4.415 1.00 0.00 N ATOM 0 H ARG B 33 -17.943 -3.717 -0.629 1.00 0.00 H new ATOM 0 HA ARG B 33 -20.248 -5.180 0.317 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -18.442 -5.896 1.898 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -17.928 -4.233 2.104 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -19.122 -4.908 4.081 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -20.089 -3.716 3.237 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -21.572 -5.450 4.014 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -21.479 -5.574 2.269 1.00 0.00 H new ATOM 0 HE ARG B 33 -20.550 -7.686 2.473 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -20.139 -6.002 5.572 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -19.546 -7.448 6.396 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -19.759 -9.509 3.554 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -19.334 -9.410 5.266 1.00 0.00 H new ATOM 525 N TYR B 34 -19.330 -2.041 0.458 1.00 0.00 N ATOM 526 CA TYR B 34 -19.792 -0.665 0.555 1.00 0.00 C ATOM 527 C TYR B 34 -20.002 -0.055 -0.834 1.00 0.00 C ATOM 528 O TYR B 34 -19.673 1.098 -1.112 1.00 0.00 O ATOM 529 CB TYR B 34 -18.779 0.080 1.439 1.00 0.00 C ATOM 530 CG TYR B 34 -19.090 1.523 1.782 1.00 0.00 C ATOM 531 CD1 TYR B 34 -20.417 1.955 1.978 1.00 0.00 C ATOM 532 CD2 TYR B 34 -18.028 2.439 1.914 1.00 0.00 C ATOM 533 CE1 TYR B 34 -20.681 3.302 2.266 1.00 0.00 C ATOM 534 CE2 TYR B 34 -18.284 3.785 2.217 1.00 0.00 C ATOM 535 CZ TYR B 34 -19.613 4.219 2.380 1.00 0.00 C ATOM 536 OH TYR B 34 -19.861 5.518 2.677 1.00 0.00 O ATOM 0 H TYR B 34 -18.351 -2.111 0.182 1.00 0.00 H new ATOM 0 HA TYR B 34 -20.774 -0.591 1.021 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -18.673 -0.474 2.372 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -17.810 0.052 0.940 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -21.231 1.249 1.906 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -17.010 2.103 1.781 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -21.699 3.637 2.400 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -17.467 4.483 2.324 1.00 0.00 H new ATOM 0 HH TYR B 34 -19.015 6.011 2.719 1.00 0.00 H new