USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 313 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 Set 1.1: A 64 SER OG : rot 114:sc= -3.02! USER MOD Set 1.2: A 80 THR OG1 : rot 160:sc= -2.64! USER MOD Single : A 11 THR OG1 : rot 110:sc= -1.89! USER MOD Single : A 13 GLN : amide:sc= -3.89! C(o=-3.9!,f=-3.5!) USER MOD Single : A 15 ASN : amide:sc= -11.3! C(o=-11!,f=-18!) USER MOD Single : A 19 SER OG : rot -35:sc= 1 USER MOD Single : A 20 GLN : amide:sc= -0.234 K(o=-0.23,f=-2!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0591) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.381 K(o=-0.38,f=-4.4!) USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.498 USER MOD Single : A 71 MET CE :methyl -174:sc= -6.42! (180deg=-6.66!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -7.42! C(o=-7.4!,f=-9.8!) USER MOD Single : A 79 HIS : no HE2:sc= -23.9! C(o=-24!,f=-34!) USER MOD Single : A 83 HIS :FLIP no HE2:sc= -0.971 F(o=-2.8,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 -0.707 -2.514 0.732 1.00 0.00 N ATOM 134 CA THR A 11 0.591 -2.923 1.250 1.00 0.00 C ATOM 135 C THR A 11 1.697 -2.116 0.597 1.00 0.00 C ATOM 136 O THR A 11 1.587 -0.901 0.459 1.00 0.00 O ATOM 137 CB THR A 11 0.810 -4.427 1.026 1.00 0.00 C ATOM 138 OG1 THR A 11 1.998 -4.679 0.299 1.00 0.00 O ATOM 139 CG2 THR A 11 -0.317 -5.087 0.271 1.00 0.00 C ATOM 0 HA THR A 11 0.614 -2.732 2.323 1.00 0.00 H new ATOM 0 HB THR A 11 0.868 -4.847 2.030 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.662 -5.092 0.890 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.100 -6.148 0.147 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.246 -4.970 0.829 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.421 -4.621 -0.709 1.00 0.00 H new ATOM 147 N LEU A 12 2.755 -2.795 0.193 1.00 0.00 N ATOM 148 CA LEU A 12 3.879 -2.144 -0.449 1.00 0.00 C ATOM 149 C LEU A 12 4.010 -2.600 -1.892 1.00 0.00 C ATOM 150 O LEU A 12 4.009 -3.797 -2.179 1.00 0.00 O ATOM 151 CB LEU A 12 5.158 -2.435 0.311 1.00 0.00 C ATOM 152 CG LEU A 12 5.612 -1.323 1.254 1.00 0.00 C ATOM 153 CD1 LEU A 12 5.099 -1.574 2.662 1.00 0.00 C ATOM 154 CD2 LEU A 12 7.118 -1.231 1.240 1.00 0.00 C ATOM 0 H LEU A 12 2.858 -3.804 0.300 1.00 0.00 H new ATOM 0 HA LEU A 12 3.703 -1.068 -0.443 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.020 -3.348 0.890 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.954 -2.630 -0.407 1.00 0.00 H new ATOM 0 HG LEU A 12 5.198 -0.374 0.912 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.433 -0.771 3.319 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.010 -1.606 2.652 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.486 -2.526 3.026 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.440 -0.437 1.914 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.544 -2.180 1.568 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.460 -1.010 0.229 1.00 0.00 H new ATOM 166 N GLN A 13 4.118 -1.640 -2.798 1.00 0.00 N ATOM 167 CA GLN A 13 4.244 -1.949 -4.211 1.00 0.00 C ATOM 168 C GLN A 13 5.683 -1.908 -4.640 1.00 0.00 C ATOM 169 O GLN A 13 6.034 -1.338 -5.673 1.00 0.00 O ATOM 170 CB GLN A 13 3.434 -0.979 -5.023 1.00 0.00 C ATOM 171 CG GLN A 13 1.970 -1.002 -4.651 1.00 0.00 C ATOM 172 CD GLN A 13 1.075 -1.416 -5.801 1.00 0.00 C ATOM 173 OE1 GLN A 13 1.204 -0.913 -6.918 1.00 0.00 O ATOM 174 NE2 GLN A 13 0.160 -2.342 -5.533 1.00 0.00 N ATOM 0 H GLN A 13 4.121 -0.644 -2.579 1.00 0.00 H new ATOM 0 HA GLN A 13 3.866 -2.958 -4.378 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.827 0.028 -4.880 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.541 -1.216 -6.081 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.823 -1.689 -3.818 1.00 0.00 H new ATOM 0 HG3 GLN A 13 1.673 -0.012 -4.304 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.089 -2.731 -4.593 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -0.471 -2.663 -6.267 1.00 0.00 H new ATOM 183 N GLU A 14 6.495 -2.512 -3.810 1.00 0.00 N ATOM 184 CA GLU A 14 7.937 -2.584 -4.020 1.00 0.00 C ATOM 185 C GLU A 14 8.319 -1.991 -5.359 1.00 0.00 C ATOM 186 O GLU A 14 7.822 -2.399 -6.408 1.00 0.00 O ATOM 187 CB GLU A 14 8.444 -4.015 -3.932 1.00 0.00 C ATOM 188 CG GLU A 14 9.798 -4.141 -3.252 1.00 0.00 C ATOM 189 CD GLU A 14 10.087 -5.559 -2.801 1.00 0.00 C ATOM 190 OE1 GLU A 14 9.732 -5.901 -1.653 1.00 0.00 O ATOM 191 OE2 GLU A 14 10.668 -6.328 -3.595 1.00 0.00 O ATOM 0 H GLU A 14 6.180 -2.976 -2.958 1.00 0.00 H new ATOM 0 HA GLU A 14 8.405 -2.003 -3.226 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.716 -4.617 -3.388 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.512 -4.430 -4.938 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.579 -3.815 -3.939 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.833 -3.474 -2.390 1.00 0.00 H new ATOM 198 N ASN A 15 9.184 -1.010 -5.296 1.00 0.00 N ATOM 199 CA ASN A 15 9.639 -0.299 -6.471 1.00 0.00 C ATOM 200 C ASN A 15 10.520 -1.145 -7.376 1.00 0.00 C ATOM 201 O ASN A 15 11.700 -1.354 -7.094 1.00 0.00 O ATOM 202 CB ASN A 15 10.386 0.958 -6.060 1.00 0.00 C ATOM 203 CG ASN A 15 9.874 2.181 -6.784 1.00 0.00 C ATOM 204 OD1 ASN A 15 10.370 2.542 -7.850 1.00 0.00 O ATOM 205 ND2 ASN A 15 8.874 2.822 -6.205 1.00 0.00 N ATOM 0 H ASN A 15 9.597 -0.678 -4.424 1.00 0.00 H new ATOM 0 HA ASN A 15 8.749 -0.040 -7.044 1.00 0.00 H new ATOM 0 HB2 ASN A 15 10.286 1.104 -4.985 1.00 0.00 H new ATOM 0 HB3 ASN A 15 11.449 0.832 -6.267 1.00 0.00 H new ATOM 0 HD21 ASN A 15 8.480 3.655 -6.643 1.00 0.00 H new ATOM 0 HD22 ASN A 15 8.496 2.484 -5.320 1.00 0.00 H new ATOM 212 N PRO A 16 9.966 -1.599 -8.511 1.00 0.00 N ATOM 213 CA PRO A 16 10.707 -2.371 -9.496 1.00 0.00 C ATOM 214 C PRO A 16 11.569 -1.437 -10.327 1.00 0.00 C ATOM 215 O PRO A 16 12.241 -1.842 -11.275 1.00 0.00 O ATOM 216 CB PRO A 16 9.615 -3.022 -10.360 1.00 0.00 C ATOM 217 CG PRO A 16 8.306 -2.575 -9.781 1.00 0.00 C ATOM 218 CD PRO A 16 8.594 -1.355 -8.952 1.00 0.00 C ATOM 0 HA PRO A 16 11.375 -3.110 -9.054 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.706 -2.713 -11.401 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.699 -4.109 -10.341 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.591 -2.346 -10.572 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.864 -3.362 -9.170 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.511 -0.438 -9.535 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.906 -1.262 -8.111 1.00 0.00 H new ATOM 226 N PHE A 17 11.523 -0.171 -9.933 1.00 0.00 N ATOM 227 CA PHE A 17 12.268 0.894 -10.579 1.00 0.00 C ATOM 228 C PHE A 17 13.587 1.119 -9.859 1.00 0.00 C ATOM 229 O PHE A 17 14.664 0.921 -10.422 1.00 0.00 O ATOM 230 CB PHE A 17 11.443 2.181 -10.545 1.00 0.00 C ATOM 231 CG PHE A 17 11.858 3.193 -11.569 1.00 0.00 C ATOM 232 CD1 PHE A 17 13.164 3.649 -11.623 1.00 0.00 C ATOM 233 CD2 PHE A 17 10.938 3.688 -12.476 1.00 0.00 C ATOM 234 CE1 PHE A 17 13.545 4.584 -12.566 1.00 0.00 C ATOM 235 CE2 PHE A 17 11.312 4.622 -13.423 1.00 0.00 C ATOM 236 CZ PHE A 17 12.618 5.071 -13.468 1.00 0.00 C ATOM 0 H PHE A 17 10.959 0.146 -9.145 1.00 0.00 H new ATOM 0 HA PHE A 17 12.471 0.613 -11.612 1.00 0.00 H new ATOM 0 HB2 PHE A 17 10.393 1.932 -10.698 1.00 0.00 H new ATOM 0 HB3 PHE A 17 11.524 2.627 -9.554 1.00 0.00 H new ATOM 0 HD1 PHE A 17 13.892 3.270 -10.921 1.00 0.00 H new ATOM 0 HD2 PHE A 17 9.916 3.340 -12.443 1.00 0.00 H new ATOM 0 HE1 PHE A 17 14.566 4.934 -12.598 1.00 0.00 H new ATOM 0 HE2 PHE A 17 10.585 5.000 -14.127 1.00 0.00 H new ATOM 0 HZ PHE A 17 12.914 5.801 -14.207 1.00 0.00 H new ATOM 246 N PHE A 18 13.484 1.530 -8.603 1.00 0.00 N ATOM 247 CA PHE A 18 14.655 1.782 -7.780 1.00 0.00 C ATOM 248 C PHE A 18 15.214 0.474 -7.240 1.00 0.00 C ATOM 249 O PHE A 18 16.212 0.460 -6.517 1.00 0.00 O ATOM 250 CB PHE A 18 14.293 2.713 -6.625 1.00 0.00 C ATOM 251 CG PHE A 18 13.331 3.799 -7.013 1.00 0.00 C ATOM 252 CD1 PHE A 18 13.702 4.769 -7.927 1.00 0.00 C ATOM 253 CD2 PHE A 18 12.058 3.849 -6.467 1.00 0.00 C ATOM 254 CE1 PHE A 18 12.822 5.771 -8.293 1.00 0.00 C ATOM 255 CE2 PHE A 18 11.172 4.847 -6.830 1.00 0.00 C ATOM 256 CZ PHE A 18 11.556 5.810 -7.743 1.00 0.00 C ATOM 0 H PHE A 18 12.595 1.696 -8.131 1.00 0.00 H new ATOM 0 HA PHE A 18 15.417 2.260 -8.395 1.00 0.00 H new ATOM 0 HB2 PHE A 18 13.859 2.125 -5.817 1.00 0.00 H new ATOM 0 HB3 PHE A 18 15.204 3.167 -6.235 1.00 0.00 H new ATOM 0 HD1 PHE A 18 14.691 4.743 -8.360 1.00 0.00 H new ATOM 0 HD2 PHE A 18 11.755 3.100 -5.750 1.00 0.00 H new ATOM 0 HE1 PHE A 18 13.124 6.522 -9.008 1.00 0.00 H new ATOM 0 HE2 PHE A 18 10.181 4.873 -6.400 1.00 0.00 H new ATOM 0 HZ PHE A 18 10.867 6.592 -8.026 1.00 0.00 H new ATOM 266 N SER A 19 14.557 -0.625 -7.593 1.00 0.00 N ATOM 267 CA SER A 19 14.974 -1.944 -7.148 1.00 0.00 C ATOM 268 C SER A 19 16.440 -2.197 -7.490 1.00 0.00 C ATOM 269 O SER A 19 16.783 -2.460 -8.643 1.00 0.00 O ATOM 270 CB SER A 19 14.099 -3.023 -7.793 1.00 0.00 C ATOM 271 OG SER A 19 14.795 -3.692 -8.829 1.00 0.00 O ATOM 0 H SER A 19 13.729 -0.625 -8.189 1.00 0.00 H new ATOM 0 HA SER A 19 14.858 -1.987 -6.065 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.787 -3.743 -7.036 1.00 0.00 H new ATOM 0 HB3 SER A 19 13.193 -2.569 -8.194 1.00 0.00 H new ATOM 0 HG SER A 19 15.386 -3.059 -9.288 1.00 0.00 H new ATOM 277 N GLN A 20 17.298 -2.116 -6.482 1.00 0.00 N ATOM 278 CA GLN A 20 18.727 -2.338 -6.668 1.00 0.00 C ATOM 279 C GLN A 20 19.146 -3.684 -6.090 1.00 0.00 C ATOM 280 O GLN A 20 18.332 -4.401 -5.506 1.00 0.00 O ATOM 281 CB GLN A 20 19.528 -1.214 -6.005 1.00 0.00 C ATOM 282 CG GLN A 20 18.722 -0.407 -4.999 1.00 0.00 C ATOM 283 CD GLN A 20 19.599 0.389 -4.051 1.00 0.00 C ATOM 284 OE1 GLN A 20 20.808 0.171 -3.973 1.00 0.00 O ATOM 285 NE2 GLN A 20 18.991 1.321 -3.324 1.00 0.00 N ATOM 0 H GLN A 20 17.028 -1.897 -5.523 1.00 0.00 H new ATOM 0 HA GLN A 20 18.934 -2.341 -7.738 1.00 0.00 H new ATOM 0 HB2 GLN A 20 20.395 -1.644 -5.503 1.00 0.00 H new ATOM 0 HB3 GLN A 20 19.906 -0.544 -6.777 1.00 0.00 H new ATOM 0 HG2 GLN A 20 18.059 0.274 -5.533 1.00 0.00 H new ATOM 0 HG3 GLN A 20 18.089 -1.081 -4.422 1.00 0.00 H new ATOM 0 HE21 GLN A 20 17.986 1.468 -3.420 1.00 0.00 H new ATOM 0 HE22 GLN A 20 19.529 1.889 -2.670 1.00 0.00 H new ATOM 294 N PRO A 21 20.429 -4.045 -6.244 1.00 0.00 N ATOM 295 CA PRO A 21 20.962 -5.310 -5.731 1.00 0.00 C ATOM 296 C PRO A 21 20.803 -5.426 -4.220 1.00 0.00 C ATOM 297 O PRO A 21 21.784 -5.398 -3.477 1.00 0.00 O ATOM 298 CB PRO A 21 22.448 -5.261 -6.111 1.00 0.00 C ATOM 299 CG PRO A 21 22.536 -4.254 -7.207 1.00 0.00 C ATOM 300 CD PRO A 21 21.459 -3.246 -6.925 1.00 0.00 C ATOM 0 HA PRO A 21 20.436 -6.171 -6.145 1.00 0.00 H new ATOM 0 HB2 PRO A 21 23.063 -4.971 -5.259 1.00 0.00 H new ATOM 0 HB3 PRO A 21 22.802 -6.237 -6.443 1.00 0.00 H new ATOM 0 HG2 PRO A 21 23.518 -3.782 -7.226 1.00 0.00 H new ATOM 0 HG3 PRO A 21 22.388 -4.722 -8.180 1.00 0.00 H new ATOM 0 HD2 PRO A 21 21.821 -2.433 -6.295 1.00 0.00 H new ATOM 0 HD3 PRO A 21 21.079 -2.794 -7.841 1.00 0.00 H new ATOM 308 N GLY A 22 19.558 -5.547 -3.769 1.00 0.00 N ATOM 309 CA GLY A 22 19.288 -5.658 -2.348 1.00 0.00 C ATOM 310 C GLY A 22 18.315 -4.603 -1.861 1.00 0.00 C ATOM 311 O GLY A 22 18.248 -4.315 -0.665 1.00 0.00 O ATOM 0 H GLY A 22 18.730 -5.570 -4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 22 18.884 -6.647 -2.134 1.00 0.00 H new ATOM 0 HA3 GLY A 22 20.223 -5.569 -1.795 1.00 0.00 H new ATOM 315 N ALA A 23 17.562 -4.023 -2.789 1.00 0.00 N ATOM 316 CA ALA A 23 16.590 -2.992 -2.450 1.00 0.00 C ATOM 317 C ALA A 23 15.658 -2.727 -3.607 1.00 0.00 C ATOM 318 O ALA A 23 15.993 -2.040 -4.566 1.00 0.00 O ATOM 319 CB ALA A 23 17.297 -1.724 -2.021 1.00 0.00 C ATOM 0 H ALA A 23 17.607 -4.250 -3.782 1.00 0.00 H new ATOM 0 HA ALA A 23 15.987 -3.348 -1.615 1.00 0.00 H new ATOM 0 HB1 ALA A 23 16.558 -0.962 -1.771 1.00 0.00 H new ATOM 0 HB2 ALA A 23 17.916 -1.930 -1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 23 17.927 -1.365 -2.835 1.00 0.00 H new ATOM 325 N PRO A 24 14.472 -3.304 -3.503 1.00 0.00 N ATOM 326 CA PRO A 24 13.422 -3.212 -4.501 1.00 0.00 C ATOM 327 C PRO A 24 12.431 -2.097 -4.220 1.00 0.00 C ATOM 328 O PRO A 24 11.292 -2.122 -4.684 1.00 0.00 O ATOM 329 CB PRO A 24 12.778 -4.578 -4.346 1.00 0.00 C ATOM 330 CG PRO A 24 12.834 -4.834 -2.873 1.00 0.00 C ATOM 331 CD PRO A 24 14.063 -4.143 -2.369 1.00 0.00 C ATOM 0 HA PRO A 24 13.785 -2.977 -5.502 1.00 0.00 H new ATOM 0 HB2 PRO A 24 11.752 -4.581 -4.714 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.319 -5.341 -4.906 1.00 0.00 H new ATOM 0 HG2 PRO A 24 11.942 -4.450 -2.378 1.00 0.00 H new ATOM 0 HG3 PRO A 24 12.878 -5.903 -2.666 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.853 -3.545 -1.482 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.841 -4.856 -2.096 1.00 0.00 H new ATOM 339 N ILE A 25 12.900 -1.120 -3.472 1.00 0.00 N ATOM 340 CA ILE A 25 12.117 0.044 -3.097 1.00 0.00 C ATOM 341 C ILE A 25 10.625 -0.220 -3.096 1.00 0.00 C ATOM 342 O ILE A 25 10.195 -1.365 -3.186 1.00 0.00 O ATOM 343 CB ILE A 25 12.491 1.248 -3.971 1.00 0.00 C ATOM 344 CG1 ILE A 25 13.928 1.596 -3.662 1.00 0.00 C ATOM 345 CG2 ILE A 25 11.607 2.434 -3.653 1.00 0.00 C ATOM 346 CD1 ILE A 25 14.185 1.522 -2.179 1.00 0.00 C ATOM 0 H ILE A 25 13.850 -1.110 -3.101 1.00 0.00 H new ATOM 0 HA ILE A 25 12.369 0.283 -2.064 1.00 0.00 H new ATOM 0 HB ILE A 25 12.359 1.002 -5.025 1.00 0.00 H new ATOM 0 HG12 ILE A 25 14.594 0.911 -4.187 1.00 0.00 H new ATOM 0 HG13 ILE A 25 14.151 2.599 -4.026 1.00 0.00 H new ATOM 0 HG21 ILE A 25 11.889 3.277 -4.284 1.00 0.00 H new ATOM 0 HG22 ILE A 25 10.566 2.172 -3.841 1.00 0.00 H new ATOM 0 HG23 ILE A 25 11.729 2.708 -2.605 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.226 1.776 -1.977 1.00 0.00 H new ATOM 0 HD12 ILE A 25 13.533 2.225 -1.661 1.00 0.00 H new ATOM 0 HD13 ILE A 25 13.983 0.511 -1.825 1.00 0.00 H new ATOM 358 N LEU A 26 9.829 0.829 -2.875 1.00 0.00 N ATOM 359 CA LEU A 26 8.396 0.652 -2.743 1.00 0.00 C ATOM 360 C LEU A 26 7.588 1.898 -2.975 1.00 0.00 C ATOM 361 O LEU A 26 8.031 2.876 -3.575 1.00 0.00 O ATOM 362 CB LEU A 26 8.148 0.193 -1.327 1.00 0.00 C ATOM 363 CG LEU A 26 9.407 -0.306 -0.661 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.476 0.120 0.784 1.00 0.00 C ATOM 365 CD2 LEU A 26 9.535 -1.813 -0.796 1.00 0.00 C ATOM 0 H LEU A 26 10.153 1.792 -2.786 1.00 0.00 H new ATOM 0 HA LEU A 26 8.081 -0.060 -3.506 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.734 1.018 -0.747 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.401 -0.601 -1.330 1.00 0.00 H new ATOM 0 HG LEU A 26 10.253 0.150 -1.175 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.396 -0.257 1.231 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.463 1.208 0.843 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.619 -0.283 1.323 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.451 -2.146 -0.307 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.677 -2.295 -0.326 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.569 -2.082 -1.852 1.00 0.00 H new ATOM 377 N GLN A 27 6.378 1.809 -2.461 1.00 0.00 N ATOM 378 CA GLN A 27 5.401 2.882 -2.544 1.00 0.00 C ATOM 379 C GLN A 27 3.993 2.344 -2.290 1.00 0.00 C ATOM 380 O GLN A 27 3.112 2.447 -3.144 1.00 0.00 O ATOM 381 CB GLN A 27 5.482 3.562 -3.913 1.00 0.00 C ATOM 382 CG GLN A 27 4.442 4.652 -4.118 1.00 0.00 C ATOM 383 CD GLN A 27 4.980 6.032 -3.795 1.00 0.00 C ATOM 384 OE1 GLN A 27 5.432 6.288 -2.680 1.00 0.00 O ATOM 385 NE2 GLN A 27 4.936 6.929 -4.773 1.00 0.00 N ATOM 0 H GLN A 27 6.039 0.982 -1.968 1.00 0.00 H new ATOM 0 HA GLN A 27 5.626 3.622 -1.776 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.476 3.993 -4.036 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.363 2.808 -4.691 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.098 4.632 -5.152 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.575 4.447 -3.489 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.552 6.673 -5.683 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.286 7.874 -4.614 1.00 0.00 H new ATOM 394 N CYS A 28 3.803 1.761 -1.104 1.00 0.00 N ATOM 395 CA CYS A 28 2.518 1.183 -0.702 1.00 0.00 C ATOM 396 C CYS A 28 1.372 1.654 -1.586 1.00 0.00 C ATOM 397 O CYS A 28 1.092 2.849 -1.681 1.00 0.00 O ATOM 398 CB CYS A 28 2.196 1.512 0.763 1.00 0.00 C ATOM 399 SG CYS A 28 3.395 0.852 1.967 1.00 0.00 S ATOM 0 H CYS A 28 4.533 1.676 -0.397 1.00 0.00 H new ATOM 0 HA CYS A 28 2.619 0.104 -0.818 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.145 2.595 0.876 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.207 1.120 1.001 1.00 0.00 H new ATOM 404 N MET A 29 0.701 0.696 -2.216 1.00 0.00 N ATOM 405 CA MET A 29 -0.436 0.997 -3.082 1.00 0.00 C ATOM 406 C MET A 29 -1.353 -0.215 -3.211 1.00 0.00 C ATOM 407 O MET A 29 -0.905 -1.317 -3.529 1.00 0.00 O ATOM 408 CB MET A 29 0.040 1.445 -4.467 1.00 0.00 C ATOM 409 CG MET A 29 -0.872 2.470 -5.121 1.00 0.00 C ATOM 410 SD MET A 29 0.027 3.646 -6.150 1.00 0.00 S ATOM 411 CE MET A 29 -0.860 3.486 -7.698 1.00 0.00 C ATOM 0 H MET A 29 0.924 -0.297 -2.144 1.00 0.00 H new ATOM 0 HA MET A 29 -0.998 1.812 -2.626 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.042 1.866 -4.379 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.116 0.572 -5.116 1.00 0.00 H new ATOM 0 HG2 MET A 29 -1.614 1.954 -5.730 1.00 0.00 H new ATOM 0 HG3 MET A 29 -1.416 3.012 -4.347 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.421 4.154 -8.440 1.00 0.00 H new ATOM 0 HE2 MET A 29 -0.793 2.457 -8.051 1.00 0.00 H new ATOM 0 HE3 MET A 29 -1.907 3.750 -7.547 1.00 0.00 H new ATOM 894 N VAL A 61 -0.930 4.669 3.453 1.00 0.00 N ATOM 895 CA VAL A 61 0.046 5.741 3.282 1.00 0.00 C ATOM 896 C VAL A 61 1.291 5.464 4.120 1.00 0.00 C ATOM 897 O VAL A 61 1.608 6.202 5.052 1.00 0.00 O ATOM 898 CB VAL A 61 -0.545 7.110 3.673 1.00 0.00 C ATOM 899 CG1 VAL A 61 0.559 8.139 3.864 1.00 0.00 C ATOM 900 CG2 VAL A 61 -1.541 7.580 2.624 1.00 0.00 C ATOM 0 HA VAL A 61 0.317 5.773 2.227 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.071 6.997 4.621 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.119 9.098 4.139 1.00 0.00 H new ATOM 0 HG12 VAL A 61 1.232 7.808 4.655 1.00 0.00 H new ATOM 0 HG13 VAL A 61 1.118 8.250 2.935 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -1.948 8.548 2.917 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -1.038 7.674 1.661 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.351 6.856 2.541 1.00 0.00 H new ATOM 910 N ALA A 62 1.983 4.381 3.780 1.00 0.00 N ATOM 911 CA ALA A 62 3.190 3.970 4.489 1.00 0.00 C ATOM 912 C ALA A 62 3.211 4.458 5.933 1.00 0.00 C ATOM 913 O ALA A 62 3.699 5.551 6.224 1.00 0.00 O ATOM 914 CB ALA A 62 4.441 4.444 3.771 1.00 0.00 C ATOM 0 H ALA A 62 1.724 3.766 3.009 1.00 0.00 H new ATOM 0 HA ALA A 62 3.178 2.880 4.503 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.323 4.122 4.325 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.468 4.019 2.767 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.432 5.532 3.704 1.00 0.00 H new ATOM 920 N LYS A 63 2.722 3.619 6.837 1.00 0.00 N ATOM 921 CA LYS A 63 2.731 3.936 8.254 1.00 0.00 C ATOM 922 C LYS A 63 4.110 4.451 8.621 1.00 0.00 C ATOM 923 O LYS A 63 4.275 5.329 9.467 1.00 0.00 O ATOM 924 CB LYS A 63 2.419 2.680 9.062 1.00 0.00 C ATOM 925 CG LYS A 63 2.572 2.870 10.559 1.00 0.00 C ATOM 926 CD LYS A 63 1.357 3.549 11.159 1.00 0.00 C ATOM 927 CE LYS A 63 0.813 2.762 12.339 1.00 0.00 C ATOM 928 NZ LYS A 63 1.802 2.677 13.449 1.00 0.00 N ATOM 0 H LYS A 63 2.314 2.712 6.610 1.00 0.00 H new ATOM 0 HA LYS A 63 1.978 4.693 8.474 1.00 0.00 H new ATOM 0 HB2 LYS A 63 1.399 2.363 8.846 1.00 0.00 H new ATOM 0 HB3 LYS A 63 3.078 1.875 8.737 1.00 0.00 H new ATOM 0 HG2 LYS A 63 2.722 1.902 11.036 1.00 0.00 H new ATOM 0 HG3 LYS A 63 3.461 3.467 10.762 1.00 0.00 H new ATOM 0 HD2 LYS A 63 1.622 4.556 11.482 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.582 3.652 10.399 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -0.100 3.234 12.701 1.00 0.00 H new ATOM 0 HE3 LYS A 63 0.545 1.757 12.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 1.330 2.332 14.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 2.564 2.020 13.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.204 3.619 13.629 1.00 0.00 H new ATOM 942 N SER A 64 5.091 3.886 7.937 1.00 0.00 N ATOM 943 CA SER A 64 6.486 4.245 8.113 1.00 0.00 C ATOM 944 C SER A 64 7.151 4.290 6.750 1.00 0.00 C ATOM 945 O SER A 64 6.487 4.129 5.726 1.00 0.00 O ATOM 946 CB SER A 64 7.200 3.245 9.025 1.00 0.00 C ATOM 947 OG SER A 64 6.410 2.090 9.240 1.00 0.00 O ATOM 0 H SER A 64 4.939 3.159 7.238 1.00 0.00 H new ATOM 0 HA SER A 64 6.549 5.224 8.589 1.00 0.00 H new ATOM 0 HB2 SER A 64 8.153 2.959 8.579 1.00 0.00 H new ATOM 0 HB3 SER A 64 7.425 3.718 9.981 1.00 0.00 H new ATOM 0 HG SER A 64 6.850 1.313 8.836 1.00 0.00 H new ATOM 953 N TYR A 65 8.449 4.515 6.729 1.00 0.00 N ATOM 954 CA TYR A 65 9.160 4.585 5.464 1.00 0.00 C ATOM 955 C TYR A 65 10.640 4.338 5.626 1.00 0.00 C ATOM 956 O TYR A 65 11.199 4.468 6.714 1.00 0.00 O ATOM 957 CB TYR A 65 8.975 5.957 4.828 1.00 0.00 C ATOM 958 CG TYR A 65 8.954 7.103 5.815 1.00 0.00 C ATOM 959 CD1 TYR A 65 9.856 7.158 6.871 1.00 0.00 C ATOM 960 CD2 TYR A 65 8.037 8.137 5.683 1.00 0.00 C ATOM 961 CE1 TYR A 65 9.844 8.211 7.768 1.00 0.00 C ATOM 962 CE2 TYR A 65 8.017 9.193 6.575 1.00 0.00 C ATOM 963 CZ TYR A 65 8.923 9.226 7.615 1.00 0.00 C ATOM 964 OH TYR A 65 8.907 10.277 8.505 1.00 0.00 O ATOM 0 H TYR A 65 9.028 4.651 7.558 1.00 0.00 H new ATOM 0 HA TYR A 65 8.741 3.805 4.829 1.00 0.00 H new ATOM 0 HB2 TYR A 65 9.780 6.124 4.112 1.00 0.00 H new ATOM 0 HB3 TYR A 65 8.042 5.961 4.265 1.00 0.00 H new ATOM 0 HD1 TYR A 65 10.579 6.365 6.993 1.00 0.00 H new ATOM 0 HD2 TYR A 65 7.327 8.116 4.869 1.00 0.00 H new ATOM 0 HE1 TYR A 65 10.552 8.238 8.583 1.00 0.00 H new ATOM 0 HE2 TYR A 65 7.296 9.988 6.458 1.00 0.00 H new ATOM 0 HH TYR A 65 8.199 10.907 8.255 1.00 0.00 H new ATOM 974 N ASN A 66 11.279 4.040 4.509 1.00 0.00 N ATOM 975 CA ASN A 66 12.716 3.844 4.493 1.00 0.00 C ATOM 976 C ASN A 66 13.266 4.609 3.321 1.00 0.00 C ATOM 977 O ASN A 66 14.298 4.277 2.739 1.00 0.00 O ATOM 978 CB ASN A 66 13.081 2.369 4.411 1.00 0.00 C ATOM 979 CG ASN A 66 13.883 1.898 5.607 1.00 0.00 C ATOM 980 OD1 ASN A 66 13.383 1.156 6.451 1.00 0.00 O ATOM 981 ND2 ASN A 66 15.137 2.327 5.681 1.00 0.00 N ATOM 0 H ASN A 66 10.825 3.929 3.602 1.00 0.00 H new ATOM 0 HA ASN A 66 13.151 4.212 5.422 1.00 0.00 H new ATOM 0 HB2 ASN A 66 12.169 1.777 4.334 1.00 0.00 H new ATOM 0 HB3 ASN A 66 13.654 2.191 3.501 1.00 0.00 H new ATOM 0 HD21 ASN A 66 15.728 2.042 6.462 1.00 0.00 H new ATOM 0 HD22 ASN A 66 15.509 2.942 4.957 1.00 0.00 H new ATOM 988 N ARG A 67 12.516 5.643 3.006 1.00 0.00 N ATOM 989 CA ARG A 67 12.805 6.553 1.909 1.00 0.00 C ATOM 990 C ARG A 67 14.173 6.298 1.307 1.00 0.00 C ATOM 991 O ARG A 67 15.181 6.223 2.008 1.00 0.00 O ATOM 992 CB ARG A 67 12.707 7.991 2.395 1.00 0.00 C ATOM 993 CG ARG A 67 13.334 8.180 3.754 1.00 0.00 C ATOM 994 CD ARG A 67 13.885 9.586 3.933 1.00 0.00 C ATOM 995 NE ARG A 67 12.913 10.473 4.563 1.00 0.00 N ATOM 996 CZ ARG A 67 12.500 10.333 5.818 1.00 0.00 C ATOM 997 NH1 ARG A 67 12.997 9.363 6.572 1.00 0.00 N ATOM 998 NH2 ARG A 67 11.597 11.162 6.322 1.00 0.00 N ATOM 0 H ARG A 67 11.666 5.884 3.516 1.00 0.00 H new ATOM 0 HA ARG A 67 12.066 6.378 1.127 1.00 0.00 H new ATOM 0 HB2 ARG A 67 13.196 8.649 1.677 1.00 0.00 H new ATOM 0 HB3 ARG A 67 11.659 8.288 2.436 1.00 0.00 H new ATOM 0 HG2 ARG A 67 12.592 7.979 4.527 1.00 0.00 H new ATOM 0 HG3 ARG A 67 14.137 7.455 3.887 1.00 0.00 H new ATOM 0 HD2 ARG A 67 14.789 9.547 4.541 1.00 0.00 H new ATOM 0 HD3 ARG A 67 14.171 9.991 2.962 1.00 0.00 H new ATOM 0 HE ARG A 67 12.530 11.241 4.011 1.00 0.00 H new ATOM 0 HH11 ARG A 67 13.695 8.726 6.189 1.00 0.00 H new ATOM 0 HH12 ARG A 67 12.681 9.254 7.536 1.00 0.00 H new ATOM 0 HH21 ARG A 67 11.215 11.912 5.746 1.00 0.00 H new ATOM 0 HH22 ARG A 67 11.284 11.050 7.286 1.00 0.00 H new ATOM 1012 N VAL A 68 14.183 6.180 -0.003 1.00 0.00 N ATOM 1013 CA VAL A 68 15.401 5.943 -0.751 1.00 0.00 C ATOM 1014 C VAL A 68 15.454 6.868 -1.950 1.00 0.00 C ATOM 1015 O VAL A 68 15.730 6.442 -3.071 1.00 0.00 O ATOM 1016 CB VAL A 68 15.486 4.481 -1.231 1.00 0.00 C ATOM 1017 CG1 VAL A 68 15.175 3.522 -0.089 1.00 0.00 C ATOM 1018 CG2 VAL A 68 14.541 4.246 -2.400 1.00 0.00 C ATOM 0 H VAL A 68 13.346 6.246 -0.582 1.00 0.00 H new ATOM 0 HA VAL A 68 16.246 6.140 -0.091 1.00 0.00 H new ATOM 0 HB VAL A 68 16.504 4.291 -1.570 1.00 0.00 H new ATOM 0 HG11 VAL A 68 15.240 2.495 -0.448 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.894 3.671 0.717 1.00 0.00 H new ATOM 0 HG13 VAL A 68 14.168 3.713 0.283 1.00 0.00 H new ATOM 0 HG21 VAL A 68 14.615 3.208 -2.725 1.00 0.00 H new ATOM 0 HG22 VAL A 68 13.518 4.456 -2.089 1.00 0.00 H new ATOM 0 HG23 VAL A 68 14.812 4.905 -3.225 1.00 0.00 H new ATOM 1028 N THR A 69 15.164 8.139 -1.696 1.00 0.00 N ATOM 1029 CA THR A 69 15.147 9.151 -2.742 1.00 0.00 C ATOM 1030 C THR A 69 15.945 8.697 -3.951 1.00 0.00 C ATOM 1031 O THR A 69 17.145 8.438 -3.864 1.00 0.00 O ATOM 1032 CB THR A 69 15.691 10.479 -2.236 1.00 0.00 C ATOM 1033 OG1 THR A 69 14.831 11.041 -1.260 1.00 0.00 O ATOM 1034 CG2 THR A 69 15.861 11.491 -3.348 1.00 0.00 C ATOM 0 H THR A 69 14.936 8.493 -0.767 1.00 0.00 H new ATOM 0 HA THR A 69 14.108 9.292 -3.038 1.00 0.00 H new ATOM 0 HB THR A 69 16.666 10.258 -1.802 1.00 0.00 H new ATOM 0 HG1 THR A 69 15.202 11.893 -0.949 1.00 0.00 H new ATOM 0 HG21 THR A 69 16.252 12.422 -2.936 1.00 0.00 H new ATOM 0 HG22 THR A 69 16.558 11.102 -4.091 1.00 0.00 H new ATOM 0 HG23 THR A 69 14.896 11.679 -3.819 1.00 0.00 H new ATOM 1042 N VAL A 70 15.257 8.584 -5.071 1.00 0.00 N ATOM 1043 CA VAL A 70 15.875 8.141 -6.307 1.00 0.00 C ATOM 1044 C VAL A 70 15.696 9.147 -7.427 1.00 0.00 C ATOM 1045 O VAL A 70 15.245 10.274 -7.217 1.00 0.00 O ATOM 1046 CB VAL A 70 15.284 6.799 -6.775 1.00 0.00 C ATOM 1047 CG1 VAL A 70 16.393 5.830 -7.154 1.00 0.00 C ATOM 1048 CG2 VAL A 70 14.378 6.202 -5.705 1.00 0.00 C ATOM 0 H VAL A 70 14.262 8.795 -5.151 1.00 0.00 H new ATOM 0 HA VAL A 70 16.937 8.030 -6.088 1.00 0.00 H new ATOM 0 HB VAL A 70 14.677 6.983 -7.661 1.00 0.00 H new ATOM 0 HG11 VAL A 70 15.956 4.887 -7.482 1.00 0.00 H new ATOM 0 HG12 VAL A 70 16.987 6.255 -7.963 1.00 0.00 H new ATOM 0 HG13 VAL A 70 17.032 5.652 -6.289 1.00 0.00 H new ATOM 0 HG21 VAL A 70 13.972 5.254 -6.059 1.00 0.00 H new ATOM 0 HG22 VAL A 70 14.953 6.033 -4.794 1.00 0.00 H new ATOM 0 HG23 VAL A 70 13.560 6.891 -5.495 1.00 0.00 H new ATOM 1058 N MET A 71 16.054 8.709 -8.622 1.00 0.00 N ATOM 1059 CA MET A 71 15.945 9.528 -9.814 1.00 0.00 C ATOM 1060 C MET A 71 16.322 10.973 -9.537 1.00 0.00 C ATOM 1061 O MET A 71 17.335 11.254 -8.897 1.00 0.00 O ATOM 1062 CB MET A 71 14.528 9.452 -10.372 1.00 0.00 C ATOM 1063 CG MET A 71 14.153 8.063 -10.822 1.00 0.00 C ATOM 1064 SD MET A 71 12.383 7.868 -11.102 1.00 0.00 S ATOM 1065 CE MET A 71 12.114 9.068 -12.405 1.00 0.00 C ATOM 0 H MET A 71 16.428 7.775 -8.792 1.00 0.00 H new ATOM 0 HA MET A 71 16.646 9.138 -10.552 1.00 0.00 H new ATOM 0 HB2 MET A 71 13.824 9.785 -9.610 1.00 0.00 H new ATOM 0 HB3 MET A 71 14.436 10.139 -11.213 1.00 0.00 H new ATOM 0 HG2 MET A 71 14.689 7.828 -11.742 1.00 0.00 H new ATOM 0 HG3 MET A 71 14.478 7.343 -10.071 1.00 0.00 H new ATOM 0 HE1 MET A 71 11.047 9.144 -12.615 1.00 0.00 H new ATOM 0 HE2 MET A 71 12.491 10.040 -12.088 1.00 0.00 H new ATOM 0 HE3 MET A 71 12.640 8.751 -13.306 1.00 0.00 H new ATOM 1075 N GLY A 72 15.501 11.887 -10.034 1.00 0.00 N ATOM 1076 CA GLY A 72 15.756 13.293 -9.847 1.00 0.00 C ATOM 1077 C GLY A 72 15.424 13.774 -8.447 1.00 0.00 C ATOM 1078 O GLY A 72 15.368 14.978 -8.197 1.00 0.00 O ATOM 0 H GLY A 72 14.658 11.673 -10.567 1.00 0.00 H new ATOM 0 HA2 GLY A 72 16.806 13.497 -10.056 1.00 0.00 H new ATOM 0 HA3 GLY A 72 15.171 13.862 -10.569 1.00 0.00 H new ATOM 1082 N GLY A 73 15.200 12.836 -7.534 1.00 0.00 N ATOM 1083 CA GLY A 73 14.873 13.195 -6.170 1.00 0.00 C ATOM 1084 C GLY A 73 13.542 12.620 -5.729 1.00 0.00 C ATOM 1085 O GLY A 73 12.790 13.268 -5.002 1.00 0.00 O ATOM 0 H GLY A 73 15.239 11.833 -7.716 1.00 0.00 H new ATOM 0 HA2 GLY A 73 15.659 12.839 -5.504 1.00 0.00 H new ATOM 0 HA3 GLY A 73 14.846 14.281 -6.079 1.00 0.00 H new ATOM 1089 N PHE A 74 13.251 11.398 -6.165 1.00 0.00 N ATOM 1090 CA PHE A 74 12.003 10.741 -5.803 1.00 0.00 C ATOM 1091 C PHE A 74 11.984 10.431 -4.314 1.00 0.00 C ATOM 1092 O PHE A 74 12.904 10.800 -3.584 1.00 0.00 O ATOM 1093 CB PHE A 74 11.821 9.458 -6.612 1.00 0.00 C ATOM 1094 CG PHE A 74 11.222 9.688 -7.971 1.00 0.00 C ATOM 1095 CD1 PHE A 74 11.825 10.553 -8.868 1.00 0.00 C ATOM 1096 CD2 PHE A 74 10.056 9.042 -8.349 1.00 0.00 C ATOM 1097 CE1 PHE A 74 11.279 10.769 -10.120 1.00 0.00 C ATOM 1098 CE2 PHE A 74 9.504 9.253 -9.599 1.00 0.00 C ATOM 1099 CZ PHE A 74 10.117 10.118 -10.485 1.00 0.00 C ATOM 0 H PHE A 74 13.861 10.846 -6.767 1.00 0.00 H new ATOM 0 HA PHE A 74 11.178 11.415 -6.031 1.00 0.00 H new ATOM 0 HB2 PHE A 74 12.789 8.970 -6.728 1.00 0.00 H new ATOM 0 HB3 PHE A 74 11.183 8.773 -6.054 1.00 0.00 H new ATOM 0 HD1 PHE A 74 12.733 11.065 -8.587 1.00 0.00 H new ATOM 0 HD2 PHE A 74 9.573 8.366 -7.659 1.00 0.00 H new ATOM 0 HE1 PHE A 74 11.760 11.445 -10.811 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.595 8.743 -9.882 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.688 10.285 -11.462 1.00 0.00 H new ATOM 1109 N LYS A 75 10.933 9.762 -3.865 1.00 0.00 N ATOM 1110 CA LYS A 75 10.808 9.418 -2.456 1.00 0.00 C ATOM 1111 C LYS A 75 9.790 8.302 -2.235 1.00 0.00 C ATOM 1112 O LYS A 75 8.599 8.560 -2.065 1.00 0.00 O ATOM 1113 CB LYS A 75 10.397 10.650 -1.651 1.00 0.00 C ATOM 1114 CG LYS A 75 11.570 11.490 -1.177 1.00 0.00 C ATOM 1115 CD LYS A 75 11.473 11.796 0.308 1.00 0.00 C ATOM 1116 CE LYS A 75 10.491 12.924 0.581 1.00 0.00 C ATOM 1117 NZ LYS A 75 9.453 12.530 1.573 1.00 0.00 N ATOM 0 H LYS A 75 10.159 9.448 -4.451 1.00 0.00 H new ATOM 0 HA LYS A 75 11.781 9.061 -2.117 1.00 0.00 H new ATOM 0 HB2 LYS A 75 9.741 11.270 -2.262 1.00 0.00 H new ATOM 0 HB3 LYS A 75 9.817 10.330 -0.785 1.00 0.00 H new ATOM 0 HG2 LYS A 75 12.502 10.963 -1.381 1.00 0.00 H new ATOM 0 HG3 LYS A 75 11.602 12.423 -1.740 1.00 0.00 H new ATOM 0 HD2 LYS A 75 11.159 10.901 0.845 1.00 0.00 H new ATOM 0 HD3 LYS A 75 12.457 12.068 0.690 1.00 0.00 H new ATOM 0 HE2 LYS A 75 11.033 13.795 0.949 1.00 0.00 H new ATOM 0 HE3 LYS A 75 10.009 13.219 -0.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 8.804 13.327 1.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 8.919 11.714 1.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 9.911 12.273 2.471 1.00 0.00 H new ATOM 1131 N VAL A 76 10.271 7.063 -2.213 1.00 0.00 N ATOM 1132 CA VAL A 76 9.407 5.905 -1.980 1.00 0.00 C ATOM 1133 C VAL A 76 9.261 5.675 -0.515 1.00 0.00 C ATOM 1134 O VAL A 76 8.779 4.627 -0.081 1.00 0.00 O ATOM 1135 CB VAL A 76 10.013 4.617 -2.581 1.00 0.00 C ATOM 1136 CG1 VAL A 76 10.067 4.715 -4.097 1.00 0.00 C ATOM 1137 CG2 VAL A 76 11.411 4.456 -1.996 1.00 0.00 C ATOM 0 H VAL A 76 11.255 6.832 -2.353 1.00 0.00 H new ATOM 0 HA VAL A 76 8.448 6.118 -2.452 1.00 0.00 H new ATOM 0 HB VAL A 76 9.400 3.750 -2.335 1.00 0.00 H new ATOM 0 HG11 VAL A 76 10.496 3.800 -4.506 1.00 0.00 H new ATOM 0 HG12 VAL A 76 9.059 4.849 -4.489 1.00 0.00 H new ATOM 0 HG13 VAL A 76 10.685 5.566 -4.385 1.00 0.00 H new ATOM 0 HG21 VAL A 76 11.872 3.554 -2.398 1.00 0.00 H new ATOM 0 HG22 VAL A 76 12.018 5.322 -2.260 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.344 4.376 -0.911 1.00 0.00 H new ATOM 1147 N GLU A 77 9.726 6.643 0.241 1.00 0.00 N ATOM 1148 CA GLU A 77 9.709 6.524 1.689 1.00 0.00 C ATOM 1149 C GLU A 77 9.851 5.052 1.969 1.00 0.00 C ATOM 1150 O GLU A 77 9.158 4.482 2.810 1.00 0.00 O ATOM 1151 CB GLU A 77 8.397 7.064 2.261 1.00 0.00 C ATOM 1152 CG GLU A 77 7.412 7.500 1.194 1.00 0.00 C ATOM 1153 CD GLU A 77 6.098 7.985 1.773 1.00 0.00 C ATOM 1154 OE1 GLU A 77 5.770 7.591 2.912 1.00 0.00 O ATOM 1155 OE2 GLU A 77 5.396 8.758 1.088 1.00 0.00 O ATOM 0 H GLU A 77 10.118 7.515 -0.114 1.00 0.00 H new ATOM 0 HA GLU A 77 10.508 7.102 2.153 1.00 0.00 H new ATOM 0 HB2 GLU A 77 7.935 6.295 2.880 1.00 0.00 H new ATOM 0 HB3 GLU A 77 8.614 7.910 2.913 1.00 0.00 H new ATOM 0 HG2 GLU A 77 7.857 8.296 0.598 1.00 0.00 H new ATOM 0 HG3 GLU A 77 7.221 6.666 0.519 1.00 0.00 H new ATOM 1162 N ASN A 78 10.713 4.443 1.148 1.00 0.00 N ATOM 1163 CA ASN A 78 10.927 3.013 1.146 1.00 0.00 C ATOM 1164 C ASN A 78 10.004 2.397 2.161 1.00 0.00 C ATOM 1165 O ASN A 78 10.416 1.871 3.195 1.00 0.00 O ATOM 1166 CB ASN A 78 12.371 2.607 1.381 1.00 0.00 C ATOM 1167 CG ASN A 78 12.530 1.155 1.013 1.00 0.00 C ATOM 1168 OD1 ASN A 78 12.193 0.755 -0.101 1.00 0.00 O ATOM 1169 ND2 ASN A 78 13.036 0.354 1.928 1.00 0.00 N ATOM 0 H ASN A 78 11.281 4.943 0.465 1.00 0.00 H new ATOM 0 HA ASN A 78 10.700 2.638 0.148 1.00 0.00 H new ATOM 0 HB2 ASN A 78 13.040 3.224 0.781 1.00 0.00 H new ATOM 0 HB3 ASN A 78 12.643 2.764 2.425 1.00 0.00 H new ATOM 0 HD21 ASN A 78 13.161 -0.638 1.725 1.00 0.00 H new ATOM 0 HD22 ASN A 78 13.303 0.725 2.840 1.00 0.00 H new ATOM 1174 N HIS A 79 8.735 2.544 1.850 1.00 0.00 N ATOM 1175 CA HIS A 79 7.663 2.096 2.699 1.00 0.00 C ATOM 1176 C HIS A 79 8.012 0.866 3.502 1.00 0.00 C ATOM 1177 O HIS A 79 8.365 -0.184 2.979 1.00 0.00 O ATOM 1178 CB HIS A 79 6.390 1.909 1.890 1.00 0.00 C ATOM 1179 CG HIS A 79 5.884 3.229 1.432 1.00 0.00 C ATOM 1180 ND1 HIS A 79 4.665 3.460 0.842 1.00 0.00 N ATOM 1181 CD2 HIS A 79 6.498 4.424 1.517 1.00 0.00 C ATOM 1182 CE1 HIS A 79 4.579 4.773 0.587 1.00 0.00 C ATOM 1183 NE2 HIS A 79 5.668 5.405 0.980 1.00 0.00 N ATOM 0 H HIS A 79 8.418 2.985 0.987 1.00 0.00 H new ATOM 0 HA HIS A 79 7.490 2.879 3.437 1.00 0.00 H new ATOM 0 HB2 HIS A 79 6.585 1.267 1.031 1.00 0.00 H new ATOM 0 HB3 HIS A 79 5.634 1.410 2.496 1.00 0.00 H new ATOM 0 HD1 HIS A 79 3.954 2.759 0.635 1.00 0.00 H new ATOM 0 HD2 HIS A 79 7.479 4.595 1.935 1.00 0.00 H new ATOM 0 HE1 HIS A 79 3.730 5.251 0.121 1.00 0.00 H new ATOM 1191 N THR A 80 7.916 1.031 4.799 1.00 0.00 N ATOM 1192 CA THR A 80 8.217 -0.043 5.728 1.00 0.00 C ATOM 1193 C THR A 80 6.943 -0.525 6.423 1.00 0.00 C ATOM 1194 O THR A 80 6.920 -1.594 7.034 1.00 0.00 O ATOM 1195 CB THR A 80 9.263 0.431 6.727 1.00 0.00 C ATOM 1196 OG1 THR A 80 8.673 1.228 7.738 1.00 0.00 O ATOM 1197 CG2 THR A 80 10.355 1.247 6.061 1.00 0.00 C ATOM 0 H THR A 80 7.630 1.904 5.242 1.00 0.00 H new ATOM 0 HA THR A 80 8.626 -0.894 5.183 1.00 0.00 H new ATOM 0 HB THR A 80 9.700 -0.468 7.161 1.00 0.00 H new ATOM 0 HG1 THR A 80 9.263 1.255 8.520 1.00 0.00 H new ATOM 0 HG21 THR A 80 11.080 1.565 6.810 1.00 0.00 H new ATOM 0 HG22 THR A 80 10.855 0.639 5.307 1.00 0.00 H new ATOM 0 HG23 THR A 80 9.915 2.124 5.586 1.00 0.00 H new ATOM 1205 N ALA A 81 5.880 0.265 6.294 1.00 0.00 N ATOM 1206 CA ALA A 81 4.584 -0.067 6.867 1.00 0.00 C ATOM 1207 C ALA A 81 3.531 0.813 6.219 1.00 0.00 C ATOM 1208 O ALA A 81 3.758 2.004 6.048 1.00 0.00 O ATOM 1209 CB ALA A 81 4.592 0.121 8.378 1.00 0.00 C ATOM 0 H ALA A 81 5.895 1.151 5.790 1.00 0.00 H new ATOM 0 HA ALA A 81 4.357 -1.115 6.674 1.00 0.00 H new ATOM 0 HB1 ALA A 81 3.612 -0.134 8.782 1.00 0.00 H new ATOM 0 HB2 ALA A 81 5.347 -0.528 8.821 1.00 0.00 H new ATOM 0 HB3 ALA A 81 4.823 1.160 8.614 1.00 0.00 H new ATOM 1215 N CYS A 82 2.395 0.239 5.831 1.00 0.00 N ATOM 1216 CA CYS A 82 1.352 1.027 5.176 1.00 0.00 C ATOM 1217 C CYS A 82 0.087 1.129 6.024 1.00 0.00 C ATOM 1218 O CYS A 82 -0.477 0.120 6.450 1.00 0.00 O ATOM 1219 CB CYS A 82 1.011 0.440 3.803 1.00 0.00 C ATOM 1220 SG CYS A 82 2.352 -0.524 3.039 1.00 0.00 S ATOM 0 H CYS A 82 2.174 -0.749 5.955 1.00 0.00 H new ATOM 0 HA CYS A 82 1.750 2.034 5.050 1.00 0.00 H new ATOM 0 HB2 CYS A 82 0.133 -0.199 3.903 1.00 0.00 H new ATOM 0 HB3 CYS A 82 0.738 1.254 3.132 1.00 0.00 H new ATOM 1225 N HIS A 83 -0.361 2.363 6.241 1.00 0.00 N ATOM 1226 CA HIS A 83 -1.571 2.624 7.012 1.00 0.00 C ATOM 1227 C HIS A 83 -2.566 3.413 6.167 1.00 0.00 C ATOM 1228 O HIS A 83 -2.290 4.542 5.759 1.00 0.00 O ATOM 1229 CB HIS A 83 -1.246 3.396 8.292 1.00 0.00 C ATOM 1230 CG HIS A 83 -1.028 4.861 8.072 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -0.164 5.517 7.262 1.00 0.00 N flip ATOM 1232 CD2 HIS A 83 -1.750 5.836 8.728 1.00 0.00 C flip ATOM 1233 CE1 HIS A 83 -0.378 6.861 7.442 1.00 0.00 C flip ATOM 1234 NE2 HIS A 83 -1.341 7.028 8.330 1.00 0.00 N flip ATOM 0 H HIS A 83 0.100 3.202 5.891 1.00 0.00 H new ATOM 0 HA HIS A 83 -2.013 1.668 7.291 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -2.061 3.262 9.004 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -0.352 2.969 8.746 1.00 0.00 H new ATOM 0 HD1 HIS A 83 0.519 5.092 6.635 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -2.529 5.654 9.454 1.00 0.00 H new ATOM 0 HE1 HIS A 83 0.155 7.654 6.939 1.00 0.00 H new