USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=11 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 180:sc= 0 USER MOD Set 1.2: A 80 THR OG1 : rot 180:sc= -2.98! USER MOD Set 2.1: A 66 ASN : amide:sc= -1.88! C(o=-13!,f=-14!) USER MOD Set 2.2: A 78 ASN : amide:sc= -10.6! C(o=-13!,f=-14!) USER MOD Single : A 11 THR OG1 : rot 60:sc= -0.123! USER MOD Single : A 13 GLN : amide:sc= -3.49! C(o=-3.5!,f=-5.5!) USER MOD Single : A 15 ASN :FLIP amide:sc= -9.33! C(o=-15!,f=-9.3!) USER MOD Single : A 19 SER OG : rot -9:sc= 0.901 USER MOD Single : A 20 GLN :FLIP amide:sc=-0.00659 F(o=-1.3!,f=-0.0066) USER MOD Single : A 27 GLN : amide:sc= -6.02! C(o=-6!,f=-5.6!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 180:sc= -1.97! USER MOD Single : A 71 MET CE :methyl -153:sc= -6.46! (180deg=-9.35!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 HIS :FLIP no HE2:sc= -15.5! C(o=-18!,f=-15!) USER MOD Single : A 83 HIS :FLIP no HD1:sc= -14.6! C(o=-17!,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 -0.243 -3.393 -1.234 1.00 0.00 N ATOM 134 CA THR A 11 1.074 -3.707 -0.697 1.00 0.00 C ATOM 135 C THR A 11 2.140 -2.897 -1.412 1.00 0.00 C ATOM 136 O THR A 11 1.827 -1.951 -2.128 1.00 0.00 O ATOM 137 CB THR A 11 1.375 -5.198 -0.846 1.00 0.00 C ATOM 138 OG1 THR A 11 2.718 -5.477 -0.493 1.00 0.00 O ATOM 139 CG2 THR A 11 1.155 -5.711 -2.252 1.00 0.00 C ATOM 0 HA THR A 11 1.080 -3.451 0.363 1.00 0.00 H new ATOM 0 HB THR A 11 0.679 -5.703 -0.176 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.873 -5.214 0.438 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.386 -6.776 -2.291 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.115 -5.555 -2.538 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.806 -5.173 -2.942 1.00 0.00 H new ATOM 147 N LEU A 12 3.397 -3.273 -1.219 1.00 0.00 N ATOM 148 CA LEU A 12 4.505 -2.575 -1.854 1.00 0.00 C ATOM 149 C LEU A 12 5.006 -3.332 -3.067 1.00 0.00 C ATOM 150 O LEU A 12 5.117 -4.559 -3.050 1.00 0.00 O ATOM 151 CB LEU A 12 5.648 -2.373 -0.869 1.00 0.00 C ATOM 152 CG LEU A 12 5.394 -1.312 0.197 1.00 0.00 C ATOM 153 CD1 LEU A 12 4.017 -1.503 0.808 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.472 -1.381 1.263 1.00 0.00 C ATOM 0 H LEU A 12 3.674 -4.057 -0.628 1.00 0.00 H new ATOM 0 HA LEU A 12 4.137 -1.602 -2.179 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.855 -3.322 -0.375 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.545 -2.101 -1.426 1.00 0.00 H new ATOM 0 HG LEU A 12 5.428 -0.325 -0.265 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.847 -0.740 1.568 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.259 -1.416 0.030 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.956 -2.490 1.266 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.284 -0.620 2.021 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.461 -2.367 1.728 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.446 -1.206 0.807 1.00 0.00 H new ATOM 166 N GLN A 13 5.307 -2.591 -4.120 1.00 0.00 N ATOM 167 CA GLN A 13 5.799 -3.187 -5.349 1.00 0.00 C ATOM 168 C GLN A 13 7.260 -2.877 -5.559 1.00 0.00 C ATOM 169 O GLN A 13 7.652 -2.275 -6.557 1.00 0.00 O ATOM 170 CB GLN A 13 5.009 -2.690 -6.526 1.00 0.00 C ATOM 171 CG GLN A 13 3.519 -2.881 -6.353 1.00 0.00 C ATOM 172 CD GLN A 13 2.830 -3.330 -7.627 1.00 0.00 C ATOM 173 OE1 GLN A 13 2.236 -2.522 -8.342 1.00 0.00 O ATOM 174 NE2 GLN A 13 2.906 -4.624 -7.919 1.00 0.00 N ATOM 0 H GLN A 13 5.219 -1.575 -4.148 1.00 0.00 H new ATOM 0 HA GLN A 13 5.681 -4.267 -5.262 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.220 -1.632 -6.679 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.336 -3.213 -7.425 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.341 -3.618 -5.570 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.074 -1.945 -6.016 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.409 -5.258 -7.298 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.462 -4.983 -8.764 1.00 0.00 H new ATOM 183 N GLU A 14 8.036 -3.290 -4.592 1.00 0.00 N ATOM 184 CA GLU A 14 9.483 -3.082 -4.589 1.00 0.00 C ATOM 185 C GLU A 14 9.953 -2.431 -5.876 1.00 0.00 C ATOM 186 O GLU A 14 9.738 -2.944 -6.974 1.00 0.00 O ATOM 187 CB GLU A 14 10.239 -4.387 -4.385 1.00 0.00 C ATOM 188 CG GLU A 14 11.455 -4.245 -3.476 1.00 0.00 C ATOM 189 CD GLU A 14 11.625 -5.433 -2.549 1.00 0.00 C ATOM 190 OE1 GLU A 14 11.146 -6.532 -2.900 1.00 0.00 O ATOM 191 OE2 GLU A 14 12.236 -5.263 -1.473 1.00 0.00 O ATOM 0 H GLU A 14 7.690 -3.786 -3.771 1.00 0.00 H new ATOM 0 HA GLU A 14 9.697 -2.416 -3.753 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.562 -5.128 -3.961 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.561 -4.767 -5.354 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.351 -4.133 -4.087 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.358 -3.336 -2.883 1.00 0.00 H new ATOM 198 N ASN A 15 10.590 -1.297 -5.715 1.00 0.00 N ATOM 199 CA ASN A 15 11.105 -0.526 -6.829 1.00 0.00 C ATOM 200 C ASN A 15 12.025 -1.353 -7.716 1.00 0.00 C ATOM 201 O ASN A 15 13.078 -1.813 -7.275 1.00 0.00 O ATOM 202 CB ASN A 15 11.850 0.687 -6.311 1.00 0.00 C ATOM 203 CG ASN A 15 11.656 1.906 -7.183 1.00 0.00 C ATOM 204 OD1 ASN A 15 11.662 3.067 -6.554 1.00 0.00 O flip ATOM 205 ND2 ASN A 15 11.503 1.803 -8.401 1.00 0.00 N flip ATOM 0 H ASN A 15 10.769 -0.877 -4.803 1.00 0.00 H new ATOM 0 HA ASN A 15 10.255 -0.211 -7.435 1.00 0.00 H new ATOM 0 HB2 ASN A 15 11.512 0.911 -5.299 1.00 0.00 H new ATOM 0 HB3 ASN A 15 12.913 0.456 -6.248 1.00 0.00 H new ATOM 0 HD21 ASN A 15 11.506 0.882 -8.839 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.373 2.639 -8.971 1.00 0.00 H new ATOM 212 N PRO A 16 11.649 -1.537 -8.989 1.00 0.00 N ATOM 213 CA PRO A 16 12.451 -2.291 -9.946 1.00 0.00 C ATOM 214 C PRO A 16 13.575 -1.442 -10.526 1.00 0.00 C ATOM 215 O PRO A 16 14.194 -1.801 -11.529 1.00 0.00 O ATOM 216 CB PRO A 16 11.438 -2.663 -11.023 1.00 0.00 C ATOM 217 CG PRO A 16 10.452 -1.542 -11.012 1.00 0.00 C ATOM 218 CD PRO A 16 10.416 -1.009 -9.600 1.00 0.00 C ATOM 0 HA PRO A 16 12.946 -3.153 -9.498 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.914 -2.763 -11.998 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.957 -3.616 -10.804 1.00 0.00 H new ATOM 0 HG2 PRO A 16 10.746 -0.761 -11.713 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.466 -1.891 -11.319 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.398 0.081 -9.585 1.00 0.00 H new ATOM 0 HD3 PRO A 16 9.528 -1.350 -9.067 1.00 0.00 H new ATOM 226 N PHE A 17 13.827 -0.316 -9.873 1.00 0.00 N ATOM 227 CA PHE A 17 14.872 0.609 -10.289 1.00 0.00 C ATOM 228 C PHE A 17 15.903 0.765 -9.184 1.00 0.00 C ATOM 229 O PHE A 17 17.099 0.550 -9.390 1.00 0.00 O ATOM 230 CB PHE A 17 14.273 1.977 -10.611 1.00 0.00 C ATOM 231 CG PHE A 17 15.282 2.965 -11.119 1.00 0.00 C ATOM 232 CD1 PHE A 17 16.167 3.581 -10.249 1.00 0.00 C ATOM 233 CD2 PHE A 17 15.350 3.273 -12.468 1.00 0.00 C ATOM 234 CE1 PHE A 17 17.100 4.487 -10.715 1.00 0.00 C ATOM 235 CE2 PHE A 17 16.281 4.178 -12.940 1.00 0.00 C ATOM 236 CZ PHE A 17 17.158 4.786 -12.061 1.00 0.00 C ATOM 0 H PHE A 17 13.315 -0.019 -9.043 1.00 0.00 H new ATOM 0 HA PHE A 17 15.351 0.205 -11.181 1.00 0.00 H new ATOM 0 HB2 PHE A 17 13.488 1.855 -11.357 1.00 0.00 H new ATOM 0 HB3 PHE A 17 13.801 2.379 -9.714 1.00 0.00 H new ATOM 0 HD1 PHE A 17 16.127 3.350 -9.195 1.00 0.00 H new ATOM 0 HD2 PHE A 17 14.667 2.800 -13.159 1.00 0.00 H new ATOM 0 HE1 PHE A 17 17.784 4.961 -10.026 1.00 0.00 H new ATOM 0 HE2 PHE A 17 16.324 4.410 -13.994 1.00 0.00 H new ATOM 0 HZ PHE A 17 17.887 5.494 -12.427 1.00 0.00 H new ATOM 246 N PHE A 18 15.422 1.147 -8.010 1.00 0.00 N ATOM 247 CA PHE A 18 16.278 1.348 -6.851 1.00 0.00 C ATOM 248 C PHE A 18 16.764 0.019 -6.290 1.00 0.00 C ATOM 249 O PHE A 18 17.639 -0.019 -5.427 1.00 0.00 O ATOM 250 CB PHE A 18 15.516 2.110 -5.771 1.00 0.00 C ATOM 251 CG PHE A 18 16.353 3.122 -5.048 1.00 0.00 C ATOM 252 CD1 PHE A 18 17.377 2.718 -4.212 1.00 0.00 C ATOM 253 CD2 PHE A 18 16.116 4.477 -5.210 1.00 0.00 C ATOM 254 CE1 PHE A 18 18.155 3.647 -3.547 1.00 0.00 C ATOM 255 CE2 PHE A 18 16.891 5.411 -4.550 1.00 0.00 C ATOM 256 CZ PHE A 18 17.911 4.996 -3.716 1.00 0.00 C ATOM 0 H PHE A 18 14.433 1.325 -7.835 1.00 0.00 H new ATOM 0 HA PHE A 18 17.146 1.926 -7.167 1.00 0.00 H new ATOM 0 HB2 PHE A 18 14.664 2.614 -6.226 1.00 0.00 H new ATOM 0 HB3 PHE A 18 15.117 1.398 -5.049 1.00 0.00 H new ATOM 0 HD1 PHE A 18 17.571 1.664 -4.077 1.00 0.00 H new ATOM 0 HD2 PHE A 18 15.318 4.807 -5.858 1.00 0.00 H new ATOM 0 HE1 PHE A 18 18.952 3.319 -2.896 1.00 0.00 H new ATOM 0 HE2 PHE A 18 16.699 6.465 -4.686 1.00 0.00 H new ATOM 0 HZ PHE A 18 18.516 5.725 -3.197 1.00 0.00 H new ATOM 266 N SER A 19 16.182 -1.068 -6.774 1.00 0.00 N ATOM 267 CA SER A 19 16.551 -2.398 -6.312 1.00 0.00 C ATOM 268 C SER A 19 18.036 -2.672 -6.532 1.00 0.00 C ATOM 269 O SER A 19 18.451 -3.051 -7.627 1.00 0.00 O ATOM 270 CB SER A 19 15.715 -3.462 -7.025 1.00 0.00 C ATOM 271 OG SER A 19 16.271 -3.783 -8.289 1.00 0.00 O ATOM 0 H SER A 19 15.452 -1.055 -7.487 1.00 0.00 H new ATOM 0 HA SER A 19 16.351 -2.443 -5.241 1.00 0.00 H new ATOM 0 HB2 SER A 19 15.661 -4.360 -6.409 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.694 -3.102 -7.154 1.00 0.00 H new ATOM 0 HG SER A 19 16.986 -3.148 -8.502 1.00 0.00 H new ATOM 277 N GLN A 20 18.825 -2.496 -5.478 1.00 0.00 N ATOM 278 CA GLN A 20 20.261 -2.744 -5.544 1.00 0.00 C ATOM 279 C GLN A 20 20.655 -3.789 -4.508 1.00 0.00 C ATOM 280 O GLN A 20 19.993 -3.935 -3.483 1.00 0.00 O ATOM 281 CB GLN A 20 21.053 -1.455 -5.301 1.00 0.00 C ATOM 282 CG GLN A 20 20.483 -0.237 -6.009 1.00 0.00 C ATOM 283 CD GLN A 20 21.461 0.925 -6.071 1.00 0.00 C ATOM 284 OE1 GLN A 20 22.596 0.792 -5.392 1.00 0.00 O flip ATOM 285 NE2 GLN A 20 21.195 1.937 -6.721 1.00 0.00 N flip ATOM 0 H GLN A 20 18.494 -2.182 -4.566 1.00 0.00 H new ATOM 0 HA GLN A 20 20.497 -3.111 -6.543 1.00 0.00 H new ATOM 0 HB2 GLN A 20 21.086 -1.257 -4.230 1.00 0.00 H new ATOM 0 HB3 GLN A 20 22.081 -1.605 -5.629 1.00 0.00 H new ATOM 0 HG2 GLN A 20 20.193 -0.515 -7.022 1.00 0.00 H new ATOM 0 HG3 GLN A 20 19.577 0.085 -5.495 1.00 0.00 H new ATOM 0 HE21 GLN A 20 20.313 2.000 -7.229 1.00 0.00 H new ATOM 0 HE22 GLN A 20 21.857 2.712 -6.752 1.00 0.00 H new ATOM 294 N PRO A 21 21.738 -4.535 -4.766 1.00 0.00 N ATOM 295 CA PRO A 21 22.221 -5.573 -3.852 1.00 0.00 C ATOM 296 C PRO A 21 22.248 -5.109 -2.397 1.00 0.00 C ATOM 297 O PRO A 21 23.311 -4.817 -1.849 1.00 0.00 O ATOM 298 CB PRO A 21 23.639 -5.839 -4.355 1.00 0.00 C ATOM 299 CG PRO A 21 23.587 -5.528 -5.811 1.00 0.00 C ATOM 300 CD PRO A 21 22.576 -4.423 -5.973 1.00 0.00 C ATOM 0 HA PRO A 21 21.575 -6.451 -3.851 1.00 0.00 H new ATOM 0 HB2 PRO A 21 24.366 -5.210 -3.841 1.00 0.00 H new ATOM 0 HB3 PRO A 21 23.933 -6.874 -4.181 1.00 0.00 H new ATOM 0 HG2 PRO A 21 24.565 -5.216 -6.177 1.00 0.00 H new ATOM 0 HG3 PRO A 21 23.297 -6.407 -6.386 1.00 0.00 H new ATOM 0 HD2 PRO A 21 23.057 -3.447 -6.037 1.00 0.00 H new ATOM 0 HD3 PRO A 21 21.988 -4.549 -6.882 1.00 0.00 H new ATOM 308 N GLY A 22 21.073 -5.047 -1.774 1.00 0.00 N ATOM 309 CA GLY A 22 20.994 -4.622 -0.389 1.00 0.00 C ATOM 310 C GLY A 22 19.993 -3.503 -0.161 1.00 0.00 C ATOM 311 O GLY A 22 19.858 -3.011 0.959 1.00 0.00 O ATOM 0 H GLY A 22 20.178 -5.283 -2.203 1.00 0.00 H new ATOM 0 HA2 GLY A 22 20.721 -5.476 0.231 1.00 0.00 H new ATOM 0 HA3 GLY A 22 21.979 -4.291 -0.061 1.00 0.00 H new ATOM 315 N ALA A 23 19.287 -3.097 -1.214 1.00 0.00 N ATOM 316 CA ALA A 23 18.302 -2.027 -1.090 1.00 0.00 C ATOM 317 C ALA A 23 17.304 -2.048 -2.228 1.00 0.00 C ATOM 318 O ALA A 23 17.564 -1.576 -3.334 1.00 0.00 O ATOM 319 CB ALA A 23 18.992 -0.677 -0.993 1.00 0.00 C ATOM 0 H ALA A 23 19.377 -3.488 -2.152 1.00 0.00 H new ATOM 0 HA ALA A 23 17.743 -2.196 -0.170 1.00 0.00 H new ATOM 0 HB1 ALA A 23 18.242 0.109 -0.901 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.642 -0.663 -0.118 1.00 0.00 H new ATOM 0 HB3 ALA A 23 19.587 -0.507 -1.890 1.00 0.00 H new ATOM 325 N PRO A 24 16.150 -2.645 -1.943 1.00 0.00 N ATOM 326 CA PRO A 24 15.057 -2.825 -2.865 1.00 0.00 C ATOM 327 C PRO A 24 13.862 -1.929 -2.572 1.00 0.00 C ATOM 328 O PRO A 24 12.888 -2.354 -1.951 1.00 0.00 O ATOM 329 CB PRO A 24 14.716 -4.279 -2.573 1.00 0.00 C ATOM 330 CG PRO A 24 15.023 -4.465 -1.108 1.00 0.00 C ATOM 331 CD PRO A 24 15.821 -3.268 -0.670 1.00 0.00 C ATOM 0 HA PRO A 24 15.310 -2.581 -3.897 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.668 -4.489 -2.786 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.309 -4.955 -3.189 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.103 -4.548 -0.529 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.586 -5.384 -0.946 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.242 -2.604 -0.028 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.713 -3.553 -0.112 1.00 0.00 H new ATOM 339 N ILE A 25 13.949 -0.692 -3.027 1.00 0.00 N ATOM 340 CA ILE A 25 12.905 0.281 -2.844 1.00 0.00 C ATOM 341 C ILE A 25 11.521 -0.274 -3.128 1.00 0.00 C ATOM 342 O ILE A 25 11.361 -1.470 -3.348 1.00 0.00 O ATOM 343 CB ILE A 25 13.202 1.476 -3.726 1.00 0.00 C ATOM 344 CG1 ILE A 25 14.426 2.149 -3.177 1.00 0.00 C ATOM 345 CG2 ILE A 25 12.046 2.439 -3.715 1.00 0.00 C ATOM 346 CD1 ILE A 25 14.249 2.470 -1.723 1.00 0.00 C ATOM 0 H ILE A 25 14.758 -0.338 -3.538 1.00 0.00 H new ATOM 0 HA ILE A 25 12.893 0.577 -1.795 1.00 0.00 H new ATOM 0 HB ILE A 25 13.362 1.154 -4.755 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.293 1.501 -3.308 1.00 0.00 H new ATOM 0 HG13 ILE A 25 14.625 3.064 -3.735 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.277 3.292 -4.354 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.152 1.938 -4.087 1.00 0.00 H new ATOM 0 HG23 ILE A 25 11.871 2.786 -2.697 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.148 2.957 -1.346 1.00 0.00 H new ATOM 0 HD12 ILE A 25 13.396 3.137 -1.599 1.00 0.00 H new ATOM 0 HD13 ILE A 25 14.074 1.550 -1.166 1.00 0.00 H new ATOM 358 N LEU A 26 10.507 0.585 -3.040 1.00 0.00 N ATOM 359 CA LEU A 26 9.137 0.143 -3.193 1.00 0.00 C ATOM 360 C LEU A 26 8.207 1.153 -3.820 1.00 0.00 C ATOM 361 O LEU A 26 8.605 2.080 -4.518 1.00 0.00 O ATOM 362 CB LEU A 26 8.653 -0.160 -1.803 1.00 0.00 C ATOM 363 CG LEU A 26 9.770 -0.055 -0.786 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.223 0.227 0.597 1.00 0.00 C ATOM 365 CD2 LEU A 26 10.613 -1.319 -0.779 1.00 0.00 C ATOM 0 H LEU A 26 10.615 1.584 -2.864 1.00 0.00 H new ATOM 0 HA LEU A 26 9.128 -0.710 -3.872 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.853 0.531 -1.537 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.229 -1.164 -1.776 1.00 0.00 H new ATOM 0 HG LEU A 26 10.407 0.781 -1.075 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.047 0.297 1.307 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.673 1.168 0.586 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.555 -0.581 0.896 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.409 -1.221 -0.041 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.986 -2.173 -0.525 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.050 -1.471 -1.766 1.00 0.00 H new ATOM 377 N GLN A 27 6.942 0.912 -3.542 1.00 0.00 N ATOM 378 CA GLN A 27 5.847 1.735 -4.029 1.00 0.00 C ATOM 379 C GLN A 27 4.536 0.960 -3.920 1.00 0.00 C ATOM 380 O GLN A 27 4.189 0.161 -4.790 1.00 0.00 O ATOM 381 CB GLN A 27 6.113 2.177 -5.464 1.00 0.00 C ATOM 382 CG GLN A 27 4.934 2.876 -6.121 1.00 0.00 C ATOM 383 CD GLN A 27 3.869 1.908 -6.600 1.00 0.00 C ATOM 384 OE1 GLN A 27 4.164 0.932 -7.289 1.00 0.00 O ATOM 385 NE2 GLN A 27 2.620 2.179 -6.238 1.00 0.00 N ATOM 0 H GLN A 27 6.638 0.129 -2.964 1.00 0.00 H new ATOM 0 HA GLN A 27 5.768 2.633 -3.416 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.972 2.848 -5.474 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.383 1.304 -6.059 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.491 3.575 -5.412 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.291 3.464 -6.967 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.422 3.000 -5.666 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.859 1.566 -6.532 1.00 0.00 H new ATOM 394 N CYS A 28 3.840 1.189 -2.815 1.00 0.00 N ATOM 395 CA CYS A 28 2.583 0.513 -2.521 1.00 0.00 C ATOM 396 C CYS A 28 1.755 0.279 -3.780 1.00 0.00 C ATOM 397 O CYS A 28 1.221 1.220 -4.366 1.00 0.00 O ATOM 398 CB CYS A 28 1.758 1.315 -1.507 1.00 0.00 C ATOM 399 SG CYS A 28 0.934 0.286 -0.241 1.00 0.00 S ATOM 0 H CYS A 28 4.131 1.850 -2.095 1.00 0.00 H new ATOM 0 HA CYS A 28 2.837 -0.457 -2.095 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.410 2.032 -1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.002 1.890 -2.042 1.00 0.00 H new ATOM 404 N MET A 29 1.631 -0.984 -4.181 1.00 0.00 N ATOM 405 CA MET A 29 0.844 -1.328 -5.357 1.00 0.00 C ATOM 406 C MET A 29 -0.475 -0.563 -5.346 1.00 0.00 C ATOM 407 O MET A 29 -0.631 0.439 -6.043 1.00 0.00 O ATOM 408 CB MET A 29 0.564 -2.832 -5.397 1.00 0.00 C ATOM 409 CG MET A 29 -0.466 -3.226 -6.443 1.00 0.00 C ATOM 410 SD MET A 29 -0.428 -2.152 -7.890 1.00 0.00 S ATOM 411 CE MET A 29 -2.137 -2.238 -8.415 1.00 0.00 C ATOM 0 H MET A 29 2.063 -1.780 -3.711 1.00 0.00 H new ATOM 0 HA MET A 29 1.415 -1.053 -6.244 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.495 -3.362 -5.597 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.217 -3.156 -4.416 1.00 0.00 H new ATOM 0 HG2 MET A 29 -0.287 -4.255 -6.754 1.00 0.00 H new ATOM 0 HG3 MET A 29 -1.461 -3.195 -5.998 1.00 0.00 H new ATOM 0 HE1 MET A 29 -2.276 -1.623 -9.304 1.00 0.00 H new ATOM 0 HE2 MET A 29 -2.395 -3.272 -8.645 1.00 0.00 H new ATOM 0 HE3 MET A 29 -2.782 -1.872 -7.616 1.00 0.00 H new ATOM 894 N VAL A 61 -1.822 4.192 1.797 1.00 0.00 N ATOM 895 CA VAL A 61 -0.778 5.173 1.549 1.00 0.00 C ATOM 896 C VAL A 61 0.355 4.952 2.535 1.00 0.00 C ATOM 897 O VAL A 61 0.496 5.692 3.507 1.00 0.00 O ATOM 898 CB VAL A 61 -1.300 6.616 1.693 1.00 0.00 C ATOM 899 CG1 VAL A 61 -2.334 6.923 0.618 1.00 0.00 C ATOM 900 CG2 VAL A 61 -1.882 6.838 3.080 1.00 0.00 C ATOM 0 HA VAL A 61 -0.430 5.043 0.524 1.00 0.00 H new ATOM 0 HB VAL A 61 -0.461 7.299 1.562 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.690 7.946 0.737 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.880 6.809 -0.366 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -3.173 6.234 0.713 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.245 7.862 3.162 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -2.708 6.146 3.243 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -1.110 6.665 3.830 1.00 0.00 H new ATOM 910 N ALA A 62 1.141 3.908 2.287 1.00 0.00 N ATOM 911 CA ALA A 62 2.247 3.547 3.160 1.00 0.00 C ATOM 912 C ALA A 62 2.110 4.187 4.534 1.00 0.00 C ATOM 913 O ALA A 62 2.388 5.373 4.718 1.00 0.00 O ATOM 914 CB ALA A 62 3.573 3.913 2.532 1.00 0.00 C ATOM 0 H ALA A 62 1.028 3.294 1.480 1.00 0.00 H new ATOM 0 HA ALA A 62 2.216 2.466 3.294 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.384 3.633 3.205 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.686 3.383 1.586 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.606 4.987 2.352 1.00 0.00 H new ATOM 920 N LYS A 63 1.709 3.375 5.499 1.00 0.00 N ATOM 921 CA LYS A 63 1.557 3.815 6.870 1.00 0.00 C ATOM 922 C LYS A 63 2.842 4.474 7.317 1.00 0.00 C ATOM 923 O LYS A 63 2.851 5.407 8.120 1.00 0.00 O ATOM 924 CB LYS A 63 1.253 2.609 7.742 1.00 0.00 C ATOM 925 CG LYS A 63 0.882 2.948 9.172 1.00 0.00 C ATOM 926 CD LYS A 63 -0.391 3.776 9.242 1.00 0.00 C ATOM 927 CE LYS A 63 -1.545 2.973 9.820 1.00 0.00 C ATOM 928 NZ LYS A 63 -2.657 3.851 10.284 1.00 0.00 N ATOM 0 H LYS A 63 1.480 2.392 5.350 1.00 0.00 H new ATOM 0 HA LYS A 63 0.740 4.532 6.954 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.435 2.047 7.291 1.00 0.00 H new ATOM 0 HB3 LYS A 63 2.124 1.954 7.751 1.00 0.00 H new ATOM 0 HG2 LYS A 63 0.749 2.028 9.741 1.00 0.00 H new ATOM 0 HG3 LYS A 63 1.699 3.497 9.640 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -0.218 4.660 9.855 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -0.654 4.127 8.244 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.920 2.281 9.065 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.186 2.371 10.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.424 3.265 10.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -2.307 4.494 11.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -3.017 4.407 9.483 1.00 0.00 H new ATOM 942 N SER A 64 3.924 3.967 6.756 1.00 0.00 N ATOM 943 CA SER A 64 5.253 4.462 7.027 1.00 0.00 C ATOM 944 C SER A 64 6.068 4.381 5.749 1.00 0.00 C ATOM 945 O SER A 64 5.798 3.541 4.891 1.00 0.00 O ATOM 946 CB SER A 64 5.914 3.640 8.128 1.00 0.00 C ATOM 947 OG SER A 64 6.958 4.363 8.754 1.00 0.00 O ATOM 0 H SER A 64 3.900 3.192 6.093 1.00 0.00 H new ATOM 0 HA SER A 64 5.198 5.496 7.367 1.00 0.00 H new ATOM 0 HB2 SER A 64 5.168 3.357 8.871 1.00 0.00 H new ATOM 0 HB3 SER A 64 6.310 2.716 7.707 1.00 0.00 H new ATOM 0 HG SER A 64 7.362 3.812 9.456 1.00 0.00 H new ATOM 953 N TYR A 65 7.050 5.251 5.605 1.00 0.00 N ATOM 954 CA TYR A 65 7.862 5.244 4.402 1.00 0.00 C ATOM 955 C TYR A 65 9.331 5.379 4.709 1.00 0.00 C ATOM 956 O TYR A 65 9.726 5.789 5.799 1.00 0.00 O ATOM 957 CB TYR A 65 7.462 6.391 3.479 1.00 0.00 C ATOM 958 CG TYR A 65 7.059 7.647 4.213 1.00 0.00 C ATOM 959 CD1 TYR A 65 5.778 7.789 4.722 1.00 0.00 C ATOM 960 CD2 TYR A 65 7.960 8.688 4.395 1.00 0.00 C ATOM 961 CE1 TYR A 65 5.400 8.934 5.394 1.00 0.00 C ATOM 962 CE2 TYR A 65 7.591 9.839 5.068 1.00 0.00 C ATOM 963 CZ TYR A 65 6.310 9.957 5.566 1.00 0.00 C ATOM 964 OH TYR A 65 5.938 11.099 6.237 1.00 0.00 O ATOM 0 H TYR A 65 7.302 5.960 6.293 1.00 0.00 H new ATOM 0 HA TYR A 65 7.688 4.284 3.917 1.00 0.00 H new ATOM 0 HB2 TYR A 65 8.296 6.620 2.816 1.00 0.00 H new ATOM 0 HB3 TYR A 65 6.634 6.067 2.849 1.00 0.00 H new ATOM 0 HD1 TYR A 65 5.063 6.990 4.591 1.00 0.00 H new ATOM 0 HD2 TYR A 65 8.963 8.598 4.006 1.00 0.00 H new ATOM 0 HE1 TYR A 65 4.397 9.029 5.783 1.00 0.00 H new ATOM 0 HE2 TYR A 65 8.302 10.641 5.203 1.00 0.00 H new ATOM 0 HH TYR A 65 6.696 11.720 6.272 1.00 0.00 H new ATOM 974 N ASN A 66 10.135 5.068 3.709 1.00 0.00 N ATOM 975 CA ASN A 66 11.575 5.196 3.831 1.00 0.00 C ATOM 976 C ASN A 66 12.101 5.863 2.586 1.00 0.00 C ATOM 977 O ASN A 66 13.249 5.698 2.177 1.00 0.00 O ATOM 978 CB ASN A 66 12.214 3.840 4.055 1.00 0.00 C ATOM 979 CG ASN A 66 13.724 3.874 3.921 1.00 0.00 C ATOM 980 OD1 ASN A 66 14.310 3.091 3.173 1.00 0.00 O ATOM 981 ND2 ASN A 66 14.362 4.785 4.646 1.00 0.00 N ATOM 0 H ASN A 66 9.815 4.725 2.803 1.00 0.00 H new ATOM 0 HA ASN A 66 11.827 5.809 4.696 1.00 0.00 H new ATOM 0 HB2 ASN A 66 11.950 3.478 5.049 1.00 0.00 H new ATOM 0 HB3 ASN A 66 11.806 3.128 3.338 1.00 0.00 H new ATOM 0 HD21 ASN A 66 15.378 4.856 4.596 1.00 0.00 H new ATOM 0 HD22 ASN A 66 13.836 5.414 5.253 1.00 0.00 H new ATOM 988 N ARG A 67 11.198 6.622 2.017 1.00 0.00 N ATOM 989 CA ARG A 67 11.418 7.392 0.799 1.00 0.00 C ATOM 990 C ARG A 67 12.885 7.415 0.384 1.00 0.00 C ATOM 991 O ARG A 67 13.776 7.681 1.191 1.00 0.00 O ATOM 992 CB ARG A 67 10.908 8.816 1.002 1.00 0.00 C ATOM 993 CG ARG A 67 11.244 9.371 2.368 1.00 0.00 C ATOM 994 CD ARG A 67 11.150 10.888 2.397 1.00 0.00 C ATOM 995 NE ARG A 67 12.463 11.519 2.276 1.00 0.00 N ATOM 996 CZ ARG A 67 12.966 12.371 3.169 1.00 0.00 C ATOM 997 NH1 ARG A 67 12.264 12.717 4.241 1.00 0.00 N ATOM 998 NH2 ARG A 67 14.175 12.884 2.986 1.00 0.00 N ATOM 0 H ARG A 67 10.256 6.730 2.394 1.00 0.00 H new ATOM 0 HA ARG A 67 10.866 6.907 -0.006 1.00 0.00 H new ATOM 0 HB2 ARG A 67 11.337 9.463 0.237 1.00 0.00 H new ATOM 0 HB3 ARG A 67 9.827 8.833 0.864 1.00 0.00 H new ATOM 0 HG2 ARG A 67 10.565 8.950 3.109 1.00 0.00 H new ATOM 0 HG3 ARG A 67 12.251 9.063 2.648 1.00 0.00 H new ATOM 0 HD2 ARG A 67 10.508 11.227 1.584 1.00 0.00 H new ATOM 0 HD3 ARG A 67 10.680 11.205 3.328 1.00 0.00 H new ATOM 0 HE ARG A 67 13.029 11.293 1.458 1.00 0.00 H new ATOM 0 HH11 ARG A 67 11.332 12.330 4.387 1.00 0.00 H new ATOM 0 HH12 ARG A 67 12.657 13.370 4.919 1.00 0.00 H new ATOM 0 HH21 ARG A 67 14.719 12.626 2.162 1.00 0.00 H new ATOM 0 HH22 ARG A 67 14.561 13.536 3.669 1.00 0.00 H new ATOM 1012 N VAL A 68 13.114 7.143 -0.895 1.00 0.00 N ATOM 1013 CA VAL A 68 14.459 7.131 -1.462 1.00 0.00 C ATOM 1014 C VAL A 68 14.468 7.756 -2.851 1.00 0.00 C ATOM 1015 O VAL A 68 15.080 7.233 -3.779 1.00 0.00 O ATOM 1016 CB VAL A 68 15.028 5.696 -1.547 1.00 0.00 C ATOM 1017 CG1 VAL A 68 14.681 4.903 -0.298 1.00 0.00 C ATOM 1018 CG2 VAL A 68 14.517 4.967 -2.786 1.00 0.00 C ATOM 0 H VAL A 68 12.377 6.925 -1.566 1.00 0.00 H new ATOM 0 HA VAL A 68 15.090 7.718 -0.795 1.00 0.00 H new ATOM 0 HB VAL A 68 16.112 5.779 -1.622 1.00 0.00 H new ATOM 0 HG11 VAL A 68 15.092 3.897 -0.380 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.105 5.397 0.576 1.00 0.00 H new ATOM 0 HG13 VAL A 68 13.598 4.845 -0.193 1.00 0.00 H new ATOM 0 HG21 VAL A 68 14.936 3.961 -2.815 1.00 0.00 H new ATOM 0 HG22 VAL A 68 13.429 4.906 -2.749 1.00 0.00 H new ATOM 0 HG23 VAL A 68 14.820 5.512 -3.680 1.00 0.00 H new ATOM 1028 N THR A 69 13.778 8.878 -2.977 1.00 0.00 N ATOM 1029 CA THR A 69 13.678 9.592 -4.247 1.00 0.00 C ATOM 1030 C THR A 69 14.644 9.037 -5.289 1.00 0.00 C ATOM 1031 O THR A 69 15.860 9.058 -5.098 1.00 0.00 O ATOM 1032 CB THR A 69 13.943 11.079 -4.061 1.00 0.00 C ATOM 1033 OG1 THR A 69 12.922 11.679 -3.284 1.00 0.00 O ATOM 1034 CG2 THR A 69 14.022 11.818 -5.380 1.00 0.00 C ATOM 0 H THR A 69 13.273 9.320 -2.209 1.00 0.00 H new ATOM 0 HA THR A 69 12.659 9.447 -4.606 1.00 0.00 H new ATOM 0 HB THR A 69 14.905 11.154 -3.553 1.00 0.00 H new ATOM 0 HG1 THR A 69 13.112 12.634 -3.175 1.00 0.00 H new ATOM 0 HG21 THR A 69 14.212 12.875 -5.194 1.00 0.00 H new ATOM 0 HG22 THR A 69 14.831 11.404 -5.981 1.00 0.00 H new ATOM 0 HG23 THR A 69 13.079 11.708 -5.916 1.00 0.00 H new ATOM 1042 N VAL A 70 14.093 8.545 -6.390 1.00 0.00 N ATOM 1043 CA VAL A 70 14.900 7.987 -7.471 1.00 0.00 C ATOM 1044 C VAL A 70 14.755 8.778 -8.758 1.00 0.00 C ATOM 1045 O VAL A 70 14.197 9.875 -8.781 1.00 0.00 O ATOM 1046 CB VAL A 70 14.530 6.527 -7.782 1.00 0.00 C ATOM 1047 CG1 VAL A 70 15.777 5.654 -7.839 1.00 0.00 C ATOM 1048 CG2 VAL A 70 13.533 5.988 -6.765 1.00 0.00 C ATOM 0 H VAL A 70 13.088 8.520 -6.560 1.00 0.00 H new ATOM 0 HA VAL A 70 15.928 8.040 -7.113 1.00 0.00 H new ATOM 0 HB VAL A 70 14.054 6.501 -8.762 1.00 0.00 H new ATOM 0 HG11 VAL A 70 15.491 4.626 -8.060 1.00 0.00 H new ATOM 0 HG12 VAL A 70 16.443 6.022 -8.620 1.00 0.00 H new ATOM 0 HG13 VAL A 70 16.290 5.689 -6.878 1.00 0.00 H new ATOM 0 HG21 VAL A 70 13.288 4.954 -7.008 1.00 0.00 H new ATOM 0 HG22 VAL A 70 13.971 6.033 -5.768 1.00 0.00 H new ATOM 0 HG23 VAL A 70 12.625 6.591 -6.790 1.00 0.00 H new ATOM 1058 N MET A 71 15.272 8.190 -9.828 1.00 0.00 N ATOM 1059 CA MET A 71 15.228 8.794 -11.153 1.00 0.00 C ATOM 1060 C MET A 71 15.190 10.312 -11.058 1.00 0.00 C ATOM 1061 O MET A 71 15.875 10.909 -10.227 1.00 0.00 O ATOM 1062 CB MET A 71 14.011 8.291 -11.935 1.00 0.00 C ATOM 1063 CG MET A 71 13.498 6.946 -11.465 1.00 0.00 C ATOM 1064 SD MET A 71 13.498 5.704 -12.772 1.00 0.00 S ATOM 1065 CE MET A 71 11.812 5.106 -12.668 1.00 0.00 C ATOM 0 H MET A 71 15.734 7.281 -9.802 1.00 0.00 H new ATOM 0 HA MET A 71 16.135 8.501 -11.683 1.00 0.00 H new ATOM 0 HB2 MET A 71 13.209 9.025 -11.853 1.00 0.00 H new ATOM 0 HB3 MET A 71 14.272 8.221 -12.991 1.00 0.00 H new ATOM 0 HG2 MET A 71 14.115 6.596 -10.637 1.00 0.00 H new ATOM 0 HG3 MET A 71 12.485 7.063 -11.081 1.00 0.00 H new ATOM 0 HE1 MET A 71 11.768 4.077 -13.025 1.00 0.00 H new ATOM 0 HE2 MET A 71 11.475 5.146 -11.632 1.00 0.00 H new ATOM 0 HE3 MET A 71 11.166 5.731 -13.284 1.00 0.00 H new ATOM 1075 N GLY A 72 14.380 10.935 -11.905 1.00 0.00 N ATOM 1076 CA GLY A 72 14.266 12.375 -11.888 1.00 0.00 C ATOM 1077 C GLY A 72 13.566 12.891 -10.642 1.00 0.00 C ATOM 1078 O GLY A 72 13.218 14.068 -10.561 1.00 0.00 O ATOM 0 H GLY A 72 13.801 10.466 -12.602 1.00 0.00 H new ATOM 0 HA2 GLY A 72 15.261 12.815 -11.950 1.00 0.00 H new ATOM 0 HA3 GLY A 72 13.717 12.703 -12.771 1.00 0.00 H new ATOM 1082 N GLY A 73 13.355 12.005 -9.673 1.00 0.00 N ATOM 1083 CA GLY A 73 12.693 12.390 -8.444 1.00 0.00 C ATOM 1084 C GLY A 73 11.550 11.457 -8.099 1.00 0.00 C ATOM 1085 O GLY A 73 10.411 11.894 -7.924 1.00 0.00 O ATOM 0 H GLY A 73 13.633 11.025 -9.720 1.00 0.00 H new ATOM 0 HA2 GLY A 73 13.416 12.394 -7.629 1.00 0.00 H new ATOM 0 HA3 GLY A 73 12.314 13.408 -8.540 1.00 0.00 H new ATOM 1089 N PHE A 74 11.852 10.167 -8.009 1.00 0.00 N ATOM 1090 CA PHE A 74 10.843 9.165 -7.692 1.00 0.00 C ATOM 1091 C PHE A 74 10.830 8.855 -6.204 1.00 0.00 C ATOM 1092 O PHE A 74 11.743 8.217 -5.682 1.00 0.00 O ATOM 1093 CB PHE A 74 11.090 7.885 -8.482 1.00 0.00 C ATOM 1094 CG PHE A 74 10.786 8.022 -9.948 1.00 0.00 C ATOM 1095 CD1 PHE A 74 11.141 9.172 -10.639 1.00 0.00 C ATOM 1096 CD2 PHE A 74 10.141 7.006 -10.632 1.00 0.00 C ATOM 1097 CE1 PHE A 74 10.858 9.303 -11.985 1.00 0.00 C ATOM 1098 CE2 PHE A 74 9.854 7.132 -11.978 1.00 0.00 C ATOM 1099 CZ PHE A 74 10.213 8.282 -12.655 1.00 0.00 C ATOM 0 H PHE A 74 12.789 9.791 -8.151 1.00 0.00 H new ATOM 0 HA PHE A 74 9.872 9.574 -7.971 1.00 0.00 H new ATOM 0 HB2 PHE A 74 12.131 7.587 -8.360 1.00 0.00 H new ATOM 0 HB3 PHE A 74 10.478 7.085 -8.065 1.00 0.00 H new ATOM 0 HD1 PHE A 74 11.644 9.974 -10.119 1.00 0.00 H new ATOM 0 HD2 PHE A 74 9.859 6.105 -10.108 1.00 0.00 H new ATOM 0 HE1 PHE A 74 11.141 10.202 -12.512 1.00 0.00 H new ATOM 0 HE2 PHE A 74 9.350 6.332 -12.500 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.989 8.382 -13.707 1.00 0.00 H new ATOM 1109 N LYS A 75 9.782 9.307 -5.531 1.00 0.00 N ATOM 1110 CA LYS A 75 9.640 9.088 -4.099 1.00 0.00 C ATOM 1111 C LYS A 75 8.765 7.876 -3.807 1.00 0.00 C ATOM 1112 O LYS A 75 7.536 7.951 -3.850 1.00 0.00 O ATOM 1113 CB LYS A 75 9.060 10.331 -3.429 1.00 0.00 C ATOM 1114 CG LYS A 75 10.015 11.511 -3.434 1.00 0.00 C ATOM 1115 CD LYS A 75 9.381 12.747 -2.823 1.00 0.00 C ATOM 1116 CE LYS A 75 9.252 12.617 -1.314 1.00 0.00 C ATOM 1117 NZ LYS A 75 7.897 13.005 -0.837 1.00 0.00 N ATOM 0 H LYS A 75 9.015 9.829 -5.955 1.00 0.00 H new ATOM 0 HA LYS A 75 10.631 8.893 -3.690 1.00 0.00 H new ATOM 0 HB2 LYS A 75 8.139 10.615 -3.938 1.00 0.00 H new ATOM 0 HB3 LYS A 75 8.794 10.091 -2.400 1.00 0.00 H new ATOM 0 HG2 LYS A 75 10.917 11.252 -2.879 1.00 0.00 H new ATOM 0 HG3 LYS A 75 10.322 11.727 -4.457 1.00 0.00 H new ATOM 0 HD2 LYS A 75 9.983 13.623 -3.064 1.00 0.00 H new ATOM 0 HD3 LYS A 75 8.396 12.907 -3.261 1.00 0.00 H new ATOM 0 HE2 LYS A 75 9.460 11.588 -1.019 1.00 0.00 H new ATOM 0 HE3 LYS A 75 10.001 13.245 -0.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 7.850 12.902 0.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 7.708 13.994 -1.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 7.184 12.390 -1.278 1.00 0.00 H new ATOM 1131 N VAL A 76 9.418 6.765 -3.500 1.00 0.00 N ATOM 1132 CA VAL A 76 8.732 5.518 -3.183 1.00 0.00 C ATOM 1133 C VAL A 76 8.406 5.462 -1.730 1.00 0.00 C ATOM 1134 O VAL A 76 8.064 4.407 -1.197 1.00 0.00 O ATOM 1135 CB VAL A 76 9.640 4.317 -3.486 1.00 0.00 C ATOM 1136 CG1 VAL A 76 9.885 4.197 -4.982 1.00 0.00 C ATOM 1137 CG2 VAL A 76 10.937 4.542 -2.724 1.00 0.00 C ATOM 0 H VAL A 76 10.435 6.701 -3.463 1.00 0.00 H new ATOM 0 HA VAL A 76 7.825 5.480 -3.786 1.00 0.00 H new ATOM 0 HB VAL A 76 9.176 3.382 -3.172 1.00 0.00 H new ATOM 0 HG11 VAL A 76 10.530 3.341 -5.177 1.00 0.00 H new ATOM 0 HG12 VAL A 76 8.934 4.060 -5.497 1.00 0.00 H new ATOM 0 HG13 VAL A 76 10.367 5.105 -5.346 1.00 0.00 H new ATOM 0 HG21 VAL A 76 11.617 3.710 -2.909 1.00 0.00 H new ATOM 0 HG22 VAL A 76 11.400 5.470 -3.059 1.00 0.00 H new ATOM 0 HG23 VAL A 76 10.725 4.607 -1.657 1.00 0.00 H new ATOM 1147 N GLU A 77 8.562 6.594 -1.090 1.00 0.00 N ATOM 1148 CA GLU A 77 8.341 6.668 0.342 1.00 0.00 C ATOM 1149 C GLU A 77 8.706 5.308 0.885 1.00 0.00 C ATOM 1150 O GLU A 77 8.017 4.738 1.725 1.00 0.00 O ATOM 1151 CB GLU A 77 6.882 7.007 0.642 1.00 0.00 C ATOM 1152 CG GLU A 77 6.703 8.233 1.515 1.00 0.00 C ATOM 1153 CD GLU A 77 6.418 9.485 0.710 1.00 0.00 C ATOM 1154 OE1 GLU A 77 6.722 9.495 -0.502 1.00 0.00 O ATOM 1155 OE2 GLU A 77 5.891 10.457 1.290 1.00 0.00 O ATOM 0 H GLU A 77 8.839 7.472 -1.528 1.00 0.00 H new ATOM 0 HA GLU A 77 8.942 7.451 0.804 1.00 0.00 H new ATOM 0 HB2 GLU A 77 6.355 7.163 -0.299 1.00 0.00 H new ATOM 0 HB3 GLU A 77 6.414 6.153 1.132 1.00 0.00 H new ATOM 0 HG2 GLU A 77 5.884 8.061 2.214 1.00 0.00 H new ATOM 0 HG3 GLU A 77 7.603 8.385 2.110 1.00 0.00 H new ATOM 1162 N ASN A 78 9.780 4.781 0.292 1.00 0.00 N ATOM 1163 CA ASN A 78 10.263 3.444 0.563 1.00 0.00 C ATOM 1164 C ASN A 78 9.425 2.829 1.652 1.00 0.00 C ATOM 1165 O ASN A 78 9.860 2.628 2.786 1.00 0.00 O ATOM 1166 CB ASN A 78 11.746 3.386 0.888 1.00 0.00 C ATOM 1167 CG ASN A 78 12.187 1.946 0.893 1.00 0.00 C ATOM 1168 OD1 ASN A 78 12.002 1.234 -0.091 1.00 0.00 O ATOM 1169 ND2 ASN A 78 12.770 1.500 1.982 1.00 0.00 N ATOM 0 H ASN A 78 10.339 5.285 -0.397 1.00 0.00 H new ATOM 0 HA ASN A 78 10.158 2.862 -0.352 1.00 0.00 H new ATOM 0 HB2 ASN A 78 12.316 3.952 0.152 1.00 0.00 H new ATOM 0 HB3 ASN A 78 11.937 3.843 1.859 1.00 0.00 H new ATOM 0 HD21 ASN A 78 13.087 0.532 2.031 1.00 0.00 H new ATOM 0 HD22 ASN A 78 12.906 2.122 2.779 1.00 0.00 H new ATOM 1174 N HIS A 79 8.186 2.600 1.274 1.00 0.00 N ATOM 1175 CA HIS A 79 7.172 2.077 2.152 1.00 0.00 C ATOM 1176 C HIS A 79 7.668 1.047 3.128 1.00 0.00 C ATOM 1177 O HIS A 79 8.143 -0.027 2.766 1.00 0.00 O ATOM 1178 CB HIS A 79 6.027 1.524 1.334 1.00 0.00 C ATOM 1179 CG HIS A 79 5.426 2.583 0.501 1.00 0.00 C ATOM 1180 ND1 HIS A 79 5.764 3.884 0.429 1.00 0.00 N flip ATOM 1181 CD2 HIS A 79 4.402 2.394 -0.382 1.00 0.00 C flip ATOM 1182 CE1 HIS A 79 4.950 4.517 -0.506 1.00 0.00 C flip ATOM 1183 NE2 HIS A 79 4.148 3.574 -0.969 1.00 0.00 N flip ATOM 0 H HIS A 79 7.852 2.777 0.327 1.00 0.00 H new ATOM 0 HA HIS A 79 6.835 2.914 2.763 1.00 0.00 H new ATOM 0 HB2 HIS A 79 6.385 0.713 0.699 1.00 0.00 H new ATOM 0 HB3 HIS A 79 5.271 1.101 1.996 1.00 0.00 H new ATOM 0 HD1 HIS A 79 6.500 4.334 0.973 1.00 0.00 H new ATOM 0 HD2 HIS A 79 3.889 1.463 -0.574 1.00 0.00 H new ATOM 0 HE1 HIS A 79 4.970 5.558 -0.792 1.00 0.00 H new ATOM 1191 N THR A 80 7.505 1.392 4.381 1.00 0.00 N ATOM 1192 CA THR A 80 7.883 0.516 5.468 1.00 0.00 C ATOM 1193 C THR A 80 6.630 -0.030 6.158 1.00 0.00 C ATOM 1194 O THR A 80 6.716 -0.916 7.008 1.00 0.00 O ATOM 1195 CB THR A 80 8.793 1.259 6.445 1.00 0.00 C ATOM 1196 OG1 THR A 80 8.050 1.826 7.507 1.00 0.00 O ATOM 1197 CG2 THR A 80 9.574 2.371 5.776 1.00 0.00 C ATOM 0 H THR A 80 7.108 2.284 4.678 1.00 0.00 H new ATOM 0 HA THR A 80 8.442 -0.334 5.077 1.00 0.00 H new ATOM 0 HB THR A 80 9.490 0.512 6.825 1.00 0.00 H new ATOM 0 HG1 THR A 80 8.657 2.294 8.118 1.00 0.00 H new ATOM 0 HG21 THR A 80 10.205 2.867 6.513 1.00 0.00 H new ATOM 0 HG22 THR A 80 10.199 1.953 4.987 1.00 0.00 H new ATOM 0 HG23 THR A 80 8.881 3.094 5.346 1.00 0.00 H new ATOM 1205 N ALA A 81 5.461 0.493 5.763 1.00 0.00 N ATOM 1206 CA ALA A 81 4.190 0.052 6.314 1.00 0.00 C ATOM 1207 C ALA A 81 3.038 0.620 5.488 1.00 0.00 C ATOM 1208 O ALA A 81 2.922 1.829 5.343 1.00 0.00 O ATOM 1209 CB ALA A 81 4.069 0.482 7.767 1.00 0.00 C ATOM 0 H ALA A 81 5.379 1.226 5.059 1.00 0.00 H new ATOM 0 HA ALA A 81 4.144 -1.036 6.273 1.00 0.00 H new ATOM 0 HB1 ALA A 81 3.113 0.146 8.168 1.00 0.00 H new ATOM 0 HB2 ALA A 81 4.880 0.041 8.346 1.00 0.00 H new ATOM 0 HB3 ALA A 81 4.127 1.569 7.831 1.00 0.00 H new ATOM 1215 N CYS A 82 2.194 -0.259 4.947 1.00 0.00 N ATOM 1216 CA CYS A 82 1.046 0.167 4.140 1.00 0.00 C ATOM 1217 C CYS A 82 -0.251 -0.308 4.798 1.00 0.00 C ATOM 1218 O CYS A 82 -0.446 -1.508 4.997 1.00 0.00 O ATOM 1219 CB CYS A 82 1.141 -0.396 2.720 1.00 0.00 C ATOM 1220 SG CYS A 82 1.880 0.747 1.499 1.00 0.00 S ATOM 0 H CYS A 82 2.282 -1.270 5.052 1.00 0.00 H new ATOM 0 HA CYS A 82 1.049 1.255 4.081 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.731 -1.312 2.745 1.00 0.00 H new ATOM 0 HB3 CYS A 82 0.141 -0.670 2.384 1.00 0.00 H new ATOM 1225 N HIS A 83 -1.127 0.629 5.152 1.00 0.00 N ATOM 1226 CA HIS A 83 -2.388 0.276 5.810 1.00 0.00 C ATOM 1227 C HIS A 83 -3.597 0.801 5.055 1.00 0.00 C ATOM 1228 O HIS A 83 -3.774 2.010 4.899 1.00 0.00 O ATOM 1229 CB HIS A 83 -2.406 0.790 7.245 1.00 0.00 C ATOM 1230 CG HIS A 83 -1.228 0.319 8.018 1.00 0.00 C ATOM 1231 ND1 HIS A 83 0.053 0.182 7.633 1.00 0.00 N flip ATOM 1232 CD2 HIS A 83 -1.289 -0.108 9.327 1.00 0.00 C flip ATOM 1233 CE1 HIS A 83 0.749 -0.329 8.700 1.00 0.00 C flip ATOM 1234 NE2 HIS A 83 -0.086 -0.492 9.712 1.00 0.00 N flip ATOM 0 H HIS A 83 -0.992 1.628 4.998 1.00 0.00 H new ATOM 0 HA HIS A 83 -2.450 -0.812 5.816 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -2.424 1.880 7.240 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -3.320 0.458 7.738 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -2.178 -0.126 9.940 1.00 0.00 H new ATOM 0 HE1 HIS A 83 1.804 -0.560 8.711 1.00 0.00 H new ATOM 0 HE2 HIS A 83 0.158 -0.853 10.634 1.00 0.00 H new