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 Single : A 11 THR OG1 : rot 180:sc= 0.0418! USER MOD Single : A 13 GLN : amide:sc= -2.79! C(o=-2.8!,f=-4!) USER MOD Single : A 15 ASN :FLIP amide:sc= -13.8! C(o=-18!,f=-14!) USER MOD Single : A 19 SER OG : rot 96:sc= -0.941! USER MOD Single : A 20 GLN : amide:sc= -6.08! C(o=-6.1!,f=-19!) USER MOD Single : A 27 GLN :FLIP amide:sc= -0.1 F(o=-0.89,f=-0.1) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ -146:sc= -0.156 (180deg=-1.08) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.106 K(o=-0.11,f=-1.3) USER MOD Single : A 69 THR OG1 : rot -52:sc= 0.291 USER MOD Single : A 71 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -6.22! C(o=-6.2!,f=-9.1!) USER MOD Single : A 79 HIS : no HE2:sc= -28.5! C(o=-28!,f=-34!) USER MOD Single : A 80 THR OG1 : rot 160:sc= -4.32! USER MOD Single : A 83 HIS :FLIP no HD1:sc= -1.37 F(o=-3.4,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 0.934 -4.179 -0.956 1.00 0.00 N ATOM 134 CA THR A 11 2.261 -4.428 -0.414 1.00 0.00 C ATOM 135 C THR A 11 3.294 -3.595 -1.150 1.00 0.00 C ATOM 136 O THR A 11 2.951 -2.634 -1.832 1.00 0.00 O ATOM 137 CB THR A 11 2.613 -5.914 -0.507 1.00 0.00 C ATOM 138 OG1 THR A 11 3.987 -6.127 -0.234 1.00 0.00 O ATOM 139 CG2 THR A 11 2.315 -6.518 -1.862 1.00 0.00 C ATOM 0 HA THR A 11 2.262 -4.140 0.637 1.00 0.00 H new ATOM 0 HB THR A 11 1.984 -6.403 0.237 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.189 -7.084 -0.298 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.588 -7.573 -1.858 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.251 -6.420 -2.078 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.890 -5.997 -2.627 1.00 0.00 H new ATOM 147 N LEU A 12 4.558 -3.957 -1.000 1.00 0.00 N ATOM 148 CA LEU A 12 5.637 -3.223 -1.644 1.00 0.00 C ATOM 149 C LEU A 12 6.085 -3.891 -2.924 1.00 0.00 C ATOM 150 O LEU A 12 6.217 -5.112 -2.989 1.00 0.00 O ATOM 151 CB LEU A 12 6.823 -3.096 -0.703 1.00 0.00 C ATOM 152 CG LEU A 12 6.682 -2.025 0.372 1.00 0.00 C ATOM 153 CD1 LEU A 12 5.359 -2.165 1.093 1.00 0.00 C ATOM 154 CD2 LEU A 12 7.834 -2.131 1.348 1.00 0.00 C ATOM 0 H LEU A 12 4.862 -4.753 -0.439 1.00 0.00 H new ATOM 0 HA LEU A 12 5.252 -2.234 -1.891 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.986 -4.058 -0.217 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.714 -2.882 -1.293 1.00 0.00 H new ATOM 0 HG LEU A 12 6.705 -1.043 -0.100 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.277 -1.391 1.857 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.542 -2.058 0.379 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.303 -3.147 1.564 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.732 -1.364 2.116 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.826 -3.116 1.815 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.775 -1.989 0.817 1.00 0.00 H new ATOM 166 N GLN A 13 6.337 -3.079 -3.940 1.00 0.00 N ATOM 167 CA GLN A 13 6.790 -3.602 -5.209 1.00 0.00 C ATOM 168 C GLN A 13 8.189 -3.131 -5.513 1.00 0.00 C ATOM 169 O GLN A 13 8.467 -2.574 -6.572 1.00 0.00 O ATOM 170 CB GLN A 13 5.855 -3.213 -6.325 1.00 0.00 C ATOM 171 CG GLN A 13 4.776 -4.250 -6.587 1.00 0.00 C ATOM 172 CD GLN A 13 4.046 -4.027 -7.895 1.00 0.00 C ATOM 173 OE1 GLN A 13 4.569 -3.398 -8.815 1.00 0.00 O ATOM 174 NE2 GLN A 13 2.824 -4.542 -7.978 1.00 0.00 N ATOM 0 H GLN A 13 6.235 -2.065 -3.906 1.00 0.00 H new ATOM 0 HA GLN A 13 6.797 -4.689 -5.134 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.384 -2.261 -6.081 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.432 -3.059 -7.237 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.227 -5.242 -6.594 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.057 -4.233 -5.768 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.432 -5.056 -7.189 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.277 -4.423 -8.831 1.00 0.00 H new ATOM 183 N GLU A 14 9.037 -3.362 -4.541 1.00 0.00 N ATOM 184 CA GLU A 14 10.445 -2.987 -4.590 1.00 0.00 C ATOM 185 C GLU A 14 10.773 -2.141 -5.801 1.00 0.00 C ATOM 186 O GLU A 14 10.507 -2.507 -6.947 1.00 0.00 O ATOM 187 CB GLU A 14 11.350 -4.212 -4.566 1.00 0.00 C ATOM 188 CG GLU A 14 12.817 -3.872 -4.332 1.00 0.00 C ATOM 189 CD GLU A 14 13.758 -4.859 -4.994 1.00 0.00 C ATOM 190 OE1 GLU A 14 13.463 -5.292 -6.128 1.00 0.00 O ATOM 191 OE2 GLU A 14 14.789 -5.202 -4.378 1.00 0.00 O ATOM 0 H GLU A 14 8.771 -3.825 -3.672 1.00 0.00 H new ATOM 0 HA GLU A 14 10.629 -2.390 -3.697 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.012 -4.890 -3.782 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.254 -4.745 -5.512 1.00 0.00 H new ATOM 0 HG2 GLU A 14 13.019 -2.871 -4.714 1.00 0.00 H new ATOM 0 HG3 GLU A 14 13.014 -3.851 -3.260 1.00 0.00 H new ATOM 198 N ASN A 15 11.371 -1.011 -5.516 1.00 0.00 N ATOM 199 CA ASN A 15 11.775 -0.066 -6.530 1.00 0.00 C ATOM 200 C ASN A 15 12.642 -0.730 -7.588 1.00 0.00 C ATOM 201 O ASN A 15 13.797 -1.069 -7.331 1.00 0.00 O ATOM 202 CB ASN A 15 12.536 1.071 -5.882 1.00 0.00 C ATOM 203 CG ASN A 15 12.030 2.425 -6.308 1.00 0.00 C ATOM 204 OD1 ASN A 15 12.643 3.461 -5.766 1.00 0.00 O flip ATOM 205 ND2 ASN A 15 11.104 2.538 -7.109 1.00 0.00 N flip ATOM 0 H ASN A 15 11.594 -0.717 -4.565 1.00 0.00 H new ATOM 0 HA ASN A 15 10.880 0.318 -7.020 1.00 0.00 H new ATOM 0 HB2 ASN A 15 12.459 0.983 -4.798 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.593 0.986 -6.135 1.00 0.00 H new ATOM 0 HD21 ASN A 15 10.663 1.705 -7.500 1.00 0.00 H new ATOM 0 HD22 ASN A 15 10.777 3.464 -7.383 1.00 0.00 H new ATOM 212 N PRO A 16 12.106 -0.916 -8.800 1.00 0.00 N ATOM 213 CA PRO A 16 12.852 -1.532 -9.896 1.00 0.00 C ATOM 214 C PRO A 16 13.894 -0.582 -10.473 1.00 0.00 C ATOM 215 O PRO A 16 14.352 -0.751 -11.603 1.00 0.00 O ATOM 216 CB PRO A 16 11.770 -1.847 -10.927 1.00 0.00 C ATOM 217 CG PRO A 16 10.690 -0.850 -10.669 1.00 0.00 C ATOM 218 CD PRO A 16 10.740 -0.532 -9.197 1.00 0.00 C ATOM 0 HA PRO A 16 13.412 -2.411 -9.577 1.00 0.00 H new ATOM 0 HB2 PRO A 16 12.155 -1.758 -11.943 1.00 0.00 H new ATOM 0 HB3 PRO A 16 11.401 -2.867 -10.814 1.00 0.00 H new ATOM 0 HG2 PRO A 16 10.843 0.050 -11.265 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.716 -1.254 -10.945 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.551 0.525 -9.010 1.00 0.00 H new ATOM 0 HD3 PRO A 16 9.989 -1.093 -8.641 1.00 0.00 H new ATOM 226 N PHE A 17 14.262 0.417 -9.678 1.00 0.00 N ATOM 227 CA PHE A 17 15.246 1.407 -10.082 1.00 0.00 C ATOM 228 C PHE A 17 16.332 1.540 -9.030 1.00 0.00 C ATOM 229 O PHE A 17 17.520 1.396 -9.316 1.00 0.00 O ATOM 230 CB PHE A 17 14.575 2.762 -10.271 1.00 0.00 C ATOM 231 CG PHE A 17 15.521 3.829 -10.730 1.00 0.00 C ATOM 232 CD1 PHE A 17 16.349 4.477 -9.826 1.00 0.00 C ATOM 233 CD2 PHE A 17 15.586 4.178 -12.065 1.00 0.00 C ATOM 234 CE1 PHE A 17 17.224 5.456 -10.251 1.00 0.00 C ATOM 235 CE2 PHE A 17 16.459 5.156 -12.497 1.00 0.00 C ATOM 236 CZ PHE A 17 17.281 5.796 -11.589 1.00 0.00 C ATOM 0 H PHE A 17 13.887 0.560 -8.740 1.00 0.00 H new ATOM 0 HA PHE A 17 15.692 1.079 -11.021 1.00 0.00 H new ATOM 0 HB2 PHE A 17 13.769 2.663 -10.998 1.00 0.00 H new ATOM 0 HB3 PHE A 17 14.120 3.069 -9.330 1.00 0.00 H new ATOM 0 HD1 PHE A 17 16.309 4.213 -8.780 1.00 0.00 H new ATOM 0 HD2 PHE A 17 14.947 3.680 -12.779 1.00 0.00 H new ATOM 0 HE1 PHE A 17 17.863 5.956 -9.539 1.00 0.00 H new ATOM 0 HE2 PHE A 17 16.500 5.421 -13.543 1.00 0.00 H new ATOM 0 HZ PHE A 17 17.966 6.560 -11.924 1.00 0.00 H new ATOM 246 N PHE A 18 15.904 1.821 -7.807 1.00 0.00 N ATOM 247 CA PHE A 18 16.822 1.984 -6.694 1.00 0.00 C ATOM 248 C PHE A 18 17.412 0.646 -6.285 1.00 0.00 C ATOM 249 O PHE A 18 18.496 0.586 -5.707 1.00 0.00 O ATOM 250 CB PHE A 18 16.107 2.619 -5.504 1.00 0.00 C ATOM 251 CG PHE A 18 16.947 3.628 -4.781 1.00 0.00 C ATOM 252 CD1 PHE A 18 18.250 3.326 -4.433 1.00 0.00 C ATOM 253 CD2 PHE A 18 16.441 4.876 -4.462 1.00 0.00 C ATOM 254 CE1 PHE A 18 19.039 4.249 -3.776 1.00 0.00 C ATOM 255 CE2 PHE A 18 17.226 5.806 -3.805 1.00 0.00 C ATOM 256 CZ PHE A 18 18.526 5.492 -3.463 1.00 0.00 C ATOM 0 H PHE A 18 14.921 1.941 -7.562 1.00 0.00 H new ATOM 0 HA PHE A 18 17.631 2.640 -7.015 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.192 3.099 -5.852 1.00 0.00 H new ATOM 0 HB3 PHE A 18 15.810 1.836 -4.806 1.00 0.00 H new ATOM 0 HD1 PHE A 18 18.656 2.356 -4.678 1.00 0.00 H new ATOM 0 HD2 PHE A 18 15.425 5.126 -4.728 1.00 0.00 H new ATOM 0 HE1 PHE A 18 20.055 3.999 -3.508 1.00 0.00 H new ATOM 0 HE2 PHE A 18 16.822 6.777 -3.560 1.00 0.00 H new ATOM 0 HZ PHE A 18 19.141 6.218 -2.951 1.00 0.00 H new ATOM 266 N SER A 19 16.695 -0.428 -6.591 1.00 0.00 N ATOM 267 CA SER A 19 17.159 -1.765 -6.253 1.00 0.00 C ATOM 268 C SER A 19 18.659 -1.877 -6.493 1.00 0.00 C ATOM 269 O SER A 19 19.100 -2.191 -7.598 1.00 0.00 O ATOM 270 CB SER A 19 16.416 -2.815 -7.078 1.00 0.00 C ATOM 271 OG SER A 19 15.194 -3.179 -6.462 1.00 0.00 O ATOM 0 H SER A 19 15.795 -0.399 -7.070 1.00 0.00 H new ATOM 0 HA SER A 19 16.955 -1.945 -5.197 1.00 0.00 H new ATOM 0 HB2 SER A 19 16.221 -2.425 -8.077 1.00 0.00 H new ATOM 0 HB3 SER A 19 17.043 -3.698 -7.198 1.00 0.00 H new ATOM 0 HG SER A 19 14.463 -2.652 -6.848 1.00 0.00 H new ATOM 277 N GLN A 20 19.439 -1.605 -5.452 1.00 0.00 N ATOM 278 CA GLN A 20 20.891 -1.662 -5.551 1.00 0.00 C ATOM 279 C GLN A 20 21.463 -2.606 -4.501 1.00 0.00 C ATOM 280 O GLN A 20 21.017 -2.612 -3.357 1.00 0.00 O ATOM 281 CB GLN A 20 21.476 -0.255 -5.376 1.00 0.00 C ATOM 282 CG GLN A 20 22.471 -0.126 -4.233 1.00 0.00 C ATOM 283 CD GLN A 20 23.864 -0.581 -4.619 1.00 0.00 C ATOM 284 OE1 GLN A 20 24.208 -1.755 -4.481 1.00 0.00 O ATOM 285 NE2 GLN A 20 24.673 0.351 -5.108 1.00 0.00 N ATOM 0 H GLN A 20 19.089 -1.343 -4.530 1.00 0.00 H new ATOM 0 HA GLN A 20 21.162 -2.043 -6.536 1.00 0.00 H new ATOM 0 HB2 GLN A 20 21.967 0.039 -6.304 1.00 0.00 H new ATOM 0 HB3 GLN A 20 20.659 0.447 -5.211 1.00 0.00 H new ATOM 0 HG2 GLN A 20 22.510 0.913 -3.906 1.00 0.00 H new ATOM 0 HG3 GLN A 20 22.122 -0.715 -3.385 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.345 1.312 -5.205 1.00 0.00 H new ATOM 0 HE22 GLN A 20 25.623 0.106 -5.387 1.00 0.00 H new ATOM 294 N PRO A 21 22.464 -3.412 -4.876 1.00 0.00 N ATOM 295 CA PRO A 21 23.099 -4.352 -3.960 1.00 0.00 C ATOM 296 C PRO A 21 23.234 -3.779 -2.553 1.00 0.00 C ATOM 297 O PRO A 21 24.279 -3.243 -2.189 1.00 0.00 O ATOM 298 CB PRO A 21 24.471 -4.556 -4.595 1.00 0.00 C ATOM 299 CG PRO A 21 24.236 -4.402 -6.061 1.00 0.00 C ATOM 300 CD PRO A 21 23.062 -3.464 -6.222 1.00 0.00 C ATOM 0 HA PRO A 21 22.527 -5.271 -3.834 1.00 0.00 H new ATOM 0 HB2 PRO A 21 25.190 -3.822 -4.230 1.00 0.00 H new ATOM 0 HB3 PRO A 21 24.874 -5.541 -4.360 1.00 0.00 H new ATOM 0 HG2 PRO A 21 25.121 -4.000 -6.554 1.00 0.00 H new ATOM 0 HG3 PRO A 21 24.025 -5.367 -6.522 1.00 0.00 H new ATOM 0 HD2 PRO A 21 23.382 -2.477 -6.556 1.00 0.00 H new ATOM 0 HD3 PRO A 21 22.352 -3.836 -6.961 1.00 0.00 H new ATOM 308 N GLY A 22 22.167 -3.889 -1.768 1.00 0.00 N ATOM 309 CA GLY A 22 22.185 -3.368 -0.415 1.00 0.00 C ATOM 310 C GLY A 22 21.018 -2.444 -0.133 1.00 0.00 C ATOM 311 O GLY A 22 20.788 -2.054 1.012 1.00 0.00 O ATOM 0 H GLY A 22 21.290 -4.330 -2.046 1.00 0.00 H new ATOM 0 HA2 GLY A 22 22.165 -4.198 0.291 1.00 0.00 H new ATOM 0 HA3 GLY A 22 23.118 -2.830 -0.249 1.00 0.00 H new ATOM 315 N ALA A 23 20.280 -2.089 -1.181 1.00 0.00 N ATOM 316 CA ALA A 23 19.134 -1.203 -1.039 1.00 0.00 C ATOM 317 C ALA A 23 18.128 -1.417 -2.147 1.00 0.00 C ATOM 318 O ALA A 23 18.283 -0.938 -3.271 1.00 0.00 O ATOM 319 CB ALA A 23 19.591 0.245 -0.989 1.00 0.00 C ATOM 0 H ALA A 23 20.457 -2.402 -2.136 1.00 0.00 H new ATOM 0 HA ALA A 23 18.636 -1.442 -0.099 1.00 0.00 H new ATOM 0 HB1 ALA A 23 18.724 0.897 -0.883 1.00 0.00 H new ATOM 0 HB2 ALA A 23 20.258 0.387 -0.139 1.00 0.00 H new ATOM 0 HB3 ALA A 23 20.120 0.492 -1.910 1.00 0.00 H new ATOM 325 N PRO A 24 17.091 -2.175 -1.814 1.00 0.00 N ATOM 326 CA PRO A 24 16.016 -2.540 -2.702 1.00 0.00 C ATOM 327 C PRO A 24 14.747 -1.748 -2.439 1.00 0.00 C ATOM 328 O PRO A 24 13.735 -2.296 -2.004 1.00 0.00 O ATOM 329 CB PRO A 24 15.834 -4.007 -2.321 1.00 0.00 C ATOM 330 CG PRO A 24 16.243 -4.098 -0.872 1.00 0.00 C ATOM 331 CD PRO A 24 16.885 -2.788 -0.511 1.00 0.00 C ATOM 0 HA PRO A 24 16.228 -2.351 -3.754 1.00 0.00 H new ATOM 0 HB2 PRO A 24 14.800 -4.323 -2.458 1.00 0.00 H new ATOM 0 HB3 PRO A 24 16.450 -4.654 -2.945 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.377 -4.290 -0.239 1.00 0.00 H new ATOM 0 HG3 PRO A 24 16.939 -4.923 -0.719 1.00 0.00 H new ATOM 0 HD2 PRO A 24 16.242 -2.182 0.127 1.00 0.00 H new ATOM 0 HD3 PRO A 24 17.823 -2.929 0.025 1.00 0.00 H new ATOM 339 N ILE A 25 14.822 -0.455 -2.705 1.00 0.00 N ATOM 340 CA ILE A 25 13.718 0.449 -2.519 1.00 0.00 C ATOM 341 C ILE A 25 12.375 -0.161 -2.881 1.00 0.00 C ATOM 342 O ILE A 25 12.279 -1.349 -3.180 1.00 0.00 O ATOM 343 CB ILE A 25 13.983 1.706 -3.324 1.00 0.00 C ATOM 344 CG1 ILE A 25 15.200 2.359 -2.731 1.00 0.00 C ATOM 345 CG2 ILE A 25 12.802 2.648 -3.247 1.00 0.00 C ATOM 346 CD1 ILE A 25 15.045 2.512 -1.243 1.00 0.00 C ATOM 0 H ILE A 25 15.666 -0.005 -3.060 1.00 0.00 H new ATOM 0 HA ILE A 25 13.650 0.686 -1.457 1.00 0.00 H new ATOM 0 HB ILE A 25 14.140 1.461 -4.374 1.00 0.00 H new ATOM 0 HG12 ILE A 25 16.084 1.761 -2.951 1.00 0.00 H new ATOM 0 HG13 ILE A 25 15.355 3.336 -3.189 1.00 0.00 H new ATOM 0 HG21 ILE A 25 13.012 3.544 -3.831 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.916 2.154 -3.646 1.00 0.00 H new ATOM 0 HG23 ILE A 25 12.625 2.926 -2.208 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.936 2.987 -0.831 1.00 0.00 H new ATOM 0 HD12 ILE A 25 14.173 3.130 -1.030 1.00 0.00 H new ATOM 0 HD13 ILE A 25 14.914 1.530 -0.788 1.00 0.00 H new ATOM 358 N LEU A 26 11.319 0.642 -2.768 1.00 0.00 N ATOM 359 CA LEU A 26 9.978 0.147 -2.988 1.00 0.00 C ATOM 360 C LEU A 26 9.003 1.193 -3.433 1.00 0.00 C ATOM 361 O LEU A 26 9.354 2.256 -3.937 1.00 0.00 O ATOM 362 CB LEU A 26 9.507 -0.376 -1.660 1.00 0.00 C ATOM 363 CG LEU A 26 10.626 -0.435 -0.645 1.00 0.00 C ATOM 364 CD1 LEU A 26 10.192 0.148 0.682 1.00 0.00 C ATOM 365 CD2 LEU A 26 11.135 -1.858 -0.479 1.00 0.00 C ATOM 0 H LEU A 26 11.374 1.631 -2.526 1.00 0.00 H new ATOM 0 HA LEU A 26 10.018 -0.598 -3.782 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.708 0.262 -1.282 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.084 -1.372 -1.792 1.00 0.00 H new ATOM 0 HG LEU A 26 11.449 0.173 -1.020 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.017 0.092 1.392 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.902 1.190 0.544 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.343 -0.417 1.067 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.939 -1.873 0.256 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.321 -2.498 -0.140 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.510 -2.224 -1.435 1.00 0.00 H new ATOM 377 N GLN A 27 7.755 0.847 -3.218 1.00 0.00 N ATOM 378 CA GLN A 27 6.650 1.724 -3.558 1.00 0.00 C ATOM 379 C GLN A 27 5.313 0.990 -3.474 1.00 0.00 C ATOM 380 O GLN A 27 4.642 0.789 -4.487 1.00 0.00 O ATOM 381 CB GLN A 27 6.879 2.311 -4.954 1.00 0.00 C ATOM 382 CG GLN A 27 5.628 2.897 -5.590 1.00 0.00 C ATOM 383 CD GLN A 27 5.907 4.177 -6.355 1.00 0.00 C ATOM 384 OE1 GLN A 27 7.123 4.305 -6.873 1.00 0.00 O flip ATOM 385 NE2 GLN A 27 5.038 5.041 -6.479 1.00 0.00 N flip ATOM 0 H GLN A 27 7.474 -0.043 -2.806 1.00 0.00 H new ATOM 0 HA GLN A 27 6.608 2.539 -2.835 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.640 3.089 -4.890 1.00 0.00 H new ATOM 0 HB3 GLN A 27 7.274 1.531 -5.605 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.190 2.162 -6.266 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.889 3.096 -4.814 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.117 4.901 -6.064 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.240 5.897 -6.996 1.00 0.00 H new ATOM 394 N CYS A 28 4.944 0.589 -2.250 1.00 0.00 N ATOM 395 CA CYS A 28 3.689 -0.133 -2.002 1.00 0.00 C ATOM 396 C CYS A 28 2.847 -0.212 -3.269 1.00 0.00 C ATOM 397 O CYS A 28 2.360 0.807 -3.761 1.00 0.00 O ATOM 398 CB CYS A 28 2.854 0.532 -0.896 1.00 0.00 C ATOM 399 SG CYS A 28 3.515 0.337 0.796 1.00 0.00 S ATOM 0 H CYS A 28 5.501 0.754 -1.411 1.00 0.00 H new ATOM 0 HA CYS A 28 3.967 -1.136 -1.679 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.769 1.596 -1.116 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.846 0.119 -0.925 1.00 0.00 H new ATOM 404 N MET A 29 2.678 -1.415 -3.800 1.00 0.00 N ATOM 405 CA MET A 29 1.893 -1.596 -5.013 1.00 0.00 C ATOM 406 C MET A 29 1.058 -2.869 -4.945 1.00 0.00 C ATOM 407 O MET A 29 1.589 -3.976 -5.018 1.00 0.00 O ATOM 408 CB MET A 29 2.814 -1.638 -6.231 1.00 0.00 C ATOM 409 CG MET A 29 2.137 -1.210 -7.523 1.00 0.00 C ATOM 410 SD MET A 29 2.474 0.510 -7.946 1.00 0.00 S ATOM 411 CE MET A 29 3.806 0.315 -9.127 1.00 0.00 C ATOM 0 H MET A 29 3.070 -2.274 -3.414 1.00 0.00 H new ATOM 0 HA MET A 29 1.212 -0.750 -5.105 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.672 -0.991 -6.049 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.198 -2.651 -6.351 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.474 -1.853 -8.336 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.060 -1.353 -7.429 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.124 1.295 -9.481 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.646 -0.188 -8.648 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.459 -0.281 -9.971 1.00 0.00 H new ATOM 894 N VAL A 61 -0.601 4.904 1.173 1.00 0.00 N ATOM 895 CA VAL A 61 0.540 5.790 1.376 1.00 0.00 C ATOM 896 C VAL A 61 1.502 5.231 2.416 1.00 0.00 C ATOM 897 O VAL A 61 1.913 5.932 3.340 1.00 0.00 O ATOM 898 CB VAL A 61 0.095 7.200 1.807 1.00 0.00 C ATOM 899 CG1 VAL A 61 1.289 8.142 1.869 1.00 0.00 C ATOM 900 CG2 VAL A 61 -0.969 7.737 0.862 1.00 0.00 C ATOM 0 HA VAL A 61 1.052 5.859 0.416 1.00 0.00 H new ATOM 0 HB VAL A 61 -0.339 7.135 2.805 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.955 9.133 2.175 1.00 0.00 H new ATOM 0 HG12 VAL A 61 2.013 7.764 2.591 1.00 0.00 H new ATOM 0 HG13 VAL A 61 1.755 8.204 0.886 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -1.271 8.734 1.183 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.565 7.788 -0.149 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -1.834 7.074 0.874 1.00 0.00 H new ATOM 910 N ALA A 62 1.867 3.969 2.241 1.00 0.00 N ATOM 911 CA ALA A 62 2.795 3.291 3.139 1.00 0.00 C ATOM 912 C ALA A 62 2.555 3.640 4.606 1.00 0.00 C ATOM 913 O ALA A 62 2.774 4.774 5.032 1.00 0.00 O ATOM 914 CB ALA A 62 4.224 3.625 2.749 1.00 0.00 C ATOM 0 H ALA A 62 1.530 3.386 1.475 1.00 0.00 H new ATOM 0 HA ALA A 62 2.622 2.220 3.036 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.913 3.116 3.423 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.408 3.297 1.726 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.378 4.702 2.818 1.00 0.00 H new ATOM 920 N LYS A 63 2.145 2.643 5.385 1.00 0.00 N ATOM 921 CA LYS A 63 1.920 2.828 6.811 1.00 0.00 C ATOM 922 C LYS A 63 3.189 3.364 7.451 1.00 0.00 C ATOM 923 O LYS A 63 3.151 4.201 8.352 1.00 0.00 O ATOM 924 CB LYS A 63 1.546 1.496 7.460 1.00 0.00 C ATOM 925 CG LYS A 63 0.975 1.642 8.861 1.00 0.00 C ATOM 926 CD LYS A 63 0.839 0.295 9.550 1.00 0.00 C ATOM 927 CE LYS A 63 -0.549 0.107 10.141 1.00 0.00 C ATOM 928 NZ LYS A 63 -1.010 1.317 10.875 1.00 0.00 N ATOM 0 H LYS A 63 1.962 1.697 5.049 1.00 0.00 H new ATOM 0 HA LYS A 63 1.104 3.535 6.957 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.816 0.987 6.830 1.00 0.00 H new ATOM 0 HB3 LYS A 63 2.430 0.860 7.501 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.621 2.291 9.452 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.001 2.125 8.809 1.00 0.00 H new ATOM 0 HD2 LYS A 63 1.042 -0.502 8.835 1.00 0.00 H new ATOM 0 HD3 LYS A 63 1.586 0.212 10.340 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.255 -0.124 9.343 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -0.542 -0.747 10.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -1.593 1.029 11.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -0.185 1.853 11.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -1.574 1.915 10.238 1.00 0.00 H new ATOM 942 N SER A 64 4.312 2.869 6.953 1.00 0.00 N ATOM 943 CA SER A 64 5.625 3.276 7.433 1.00 0.00 C ATOM 944 C SER A 64 6.598 3.322 6.264 1.00 0.00 C ATOM 945 O SER A 64 6.838 2.312 5.613 1.00 0.00 O ATOM 946 CB SER A 64 6.126 2.308 8.507 1.00 0.00 C ATOM 947 OG SER A 64 5.274 2.319 9.639 1.00 0.00 O ATOM 0 H SER A 64 4.340 2.175 6.206 1.00 0.00 H new ATOM 0 HA SER A 64 5.552 4.268 7.879 1.00 0.00 H new ATOM 0 HB2 SER A 64 6.178 1.300 8.097 1.00 0.00 H new ATOM 0 HB3 SER A 64 7.137 2.583 8.806 1.00 0.00 H new ATOM 0 HG SER A 64 5.614 1.691 10.311 1.00 0.00 H new ATOM 953 N TYR A 65 7.127 4.504 5.979 1.00 0.00 N ATOM 954 CA TYR A 65 8.043 4.672 4.855 1.00 0.00 C ATOM 955 C TYR A 65 9.483 4.852 5.290 1.00 0.00 C ATOM 956 O TYR A 65 9.769 5.225 6.428 1.00 0.00 O ATOM 957 CB TYR A 65 7.652 5.897 4.037 1.00 0.00 C ATOM 958 CG TYR A 65 7.167 7.061 4.871 1.00 0.00 C ATOM 959 CD1 TYR A 65 5.859 7.116 5.336 1.00 0.00 C ATOM 960 CD2 TYR A 65 8.021 8.109 5.191 1.00 0.00 C ATOM 961 CE1 TYR A 65 5.416 8.181 6.098 1.00 0.00 C ATOM 962 CE2 TYR A 65 7.586 9.177 5.952 1.00 0.00 C ATOM 963 CZ TYR A 65 6.284 9.209 6.403 1.00 0.00 C ATOM 964 OH TYR A 65 5.847 10.270 7.163 1.00 0.00 O ATOM 0 H TYR A 65 6.940 5.357 6.506 1.00 0.00 H new ATOM 0 HA TYR A 65 7.968 3.758 4.266 1.00 0.00 H new ATOM 0 HB2 TYR A 65 8.511 6.218 3.448 1.00 0.00 H new ATOM 0 HB3 TYR A 65 6.869 5.616 3.332 1.00 0.00 H new ATOM 0 HD1 TYR A 65 5.177 6.313 5.098 1.00 0.00 H new ATOM 0 HD2 TYR A 65 9.042 8.089 4.839 1.00 0.00 H new ATOM 0 HE1 TYR A 65 4.396 8.208 6.453 1.00 0.00 H new ATOM 0 HE2 TYR A 65 8.263 9.983 6.192 1.00 0.00 H new ATOM 0 HH TYR A 65 6.581 10.907 7.288 1.00 0.00 H new ATOM 974 N ASN A 66 10.380 4.643 4.336 1.00 0.00 N ATOM 975 CA ASN A 66 11.801 4.843 4.567 1.00 0.00 C ATOM 976 C ASN A 66 12.344 5.645 3.408 1.00 0.00 C ATOM 977 O ASN A 66 13.511 5.556 3.030 1.00 0.00 O ATOM 978 CB ASN A 66 12.540 3.521 4.708 1.00 0.00 C ATOM 979 CG ASN A 66 13.106 3.306 6.096 1.00 0.00 C ATOM 980 OD1 ASN A 66 12.375 3.299 7.085 1.00 0.00 O ATOM 981 ND2 ASN A 66 14.419 3.127 6.174 1.00 0.00 N ATOM 0 H ASN A 66 10.146 4.334 3.392 1.00 0.00 H new ATOM 0 HA ASN A 66 11.950 5.378 5.505 1.00 0.00 H new ATOM 0 HB2 ASN A 66 11.860 2.703 4.468 1.00 0.00 H new ATOM 0 HB3 ASN A 66 13.351 3.485 3.981 1.00 0.00 H new ATOM 0 HD21 ASN A 66 14.860 2.976 7.081 1.00 0.00 H new ATOM 0 HD22 ASN A 66 14.987 3.141 5.327 1.00 0.00 H new ATOM 988 N ARG A 67 11.428 6.416 2.865 1.00 0.00 N ATOM 989 CA ARG A 67 11.661 7.291 1.724 1.00 0.00 C ATOM 990 C ARG A 67 13.124 7.343 1.320 1.00 0.00 C ATOM 991 O ARG A 67 14.013 7.573 2.138 1.00 0.00 O ATOM 992 CB ARG A 67 11.149 8.688 2.048 1.00 0.00 C ATOM 993 CG ARG A 67 11.407 9.081 3.482 1.00 0.00 C ATOM 994 CD ARG A 67 11.282 10.581 3.688 1.00 0.00 C ATOM 995 NE ARG A 67 12.583 11.246 3.670 1.00 0.00 N ATOM 996 CZ ARG A 67 12.946 12.156 2.764 1.00 0.00 C ATOM 997 NH1 ARG A 67 12.116 12.508 1.789 1.00 0.00 N ATOM 998 NH2 ARG A 67 14.146 12.715 2.837 1.00 0.00 N ATOM 0 H ARG A 67 10.470 6.457 3.212 1.00 0.00 H new ATOM 0 HA ARG A 67 11.116 6.882 0.873 1.00 0.00 H new ATOM 0 HB2 ARG A 67 11.627 9.409 1.385 1.00 0.00 H new ATOM 0 HB3 ARG A 67 10.078 8.734 1.849 1.00 0.00 H new ATOM 0 HG2 ARG A 67 10.701 8.565 4.133 1.00 0.00 H new ATOM 0 HG3 ARG A 67 12.406 8.756 3.774 1.00 0.00 H new ATOM 0 HD2 ARG A 67 10.648 11.003 2.908 1.00 0.00 H new ATOM 0 HD3 ARG A 67 10.788 10.776 4.640 1.00 0.00 H new ATOM 0 HE ARG A 67 13.256 10.999 4.396 1.00 0.00 H new ATOM 0 HH11 ARG A 67 11.191 12.082 1.728 1.00 0.00 H new ATOM 0 HH12 ARG A 67 12.403 13.205 1.101 1.00 0.00 H new ATOM 0 HH21 ARG A 67 14.788 12.449 3.584 1.00 0.00 H new ATOM 0 HH22 ARG A 67 14.427 13.411 2.146 1.00 0.00 H new ATOM 1012 N VAL A 68 13.347 7.137 0.033 1.00 0.00 N ATOM 1013 CA VAL A 68 14.683 7.158 -0.541 1.00 0.00 C ATOM 1014 C VAL A 68 14.671 7.881 -1.881 1.00 0.00 C ATOM 1015 O VAL A 68 15.111 7.340 -2.892 1.00 0.00 O ATOM 1016 CB VAL A 68 15.230 5.731 -0.754 1.00 0.00 C ATOM 1017 CG1 VAL A 68 15.062 4.875 0.493 1.00 0.00 C ATOM 1018 CG2 VAL A 68 14.550 5.072 -1.946 1.00 0.00 C ATOM 0 H VAL A 68 12.607 6.950 -0.644 1.00 0.00 H new ATOM 0 HA VAL A 68 15.329 7.682 0.163 1.00 0.00 H new ATOM 0 HB VAL A 68 16.297 5.814 -0.958 1.00 0.00 H new ATOM 0 HG11 VAL A 68 15.458 3.877 0.305 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.603 5.330 1.323 1.00 0.00 H new ATOM 0 HG13 VAL A 68 14.004 4.804 0.745 1.00 0.00 H new ATOM 0 HG21 VAL A 68 14.948 4.066 -2.082 1.00 0.00 H new ATOM 0 HG22 VAL A 68 13.476 5.016 -1.767 1.00 0.00 H new ATOM 0 HG23 VAL A 68 14.738 5.661 -2.844 1.00 0.00 H new ATOM 1028 N THR A 69 14.147 9.098 -1.889 1.00 0.00 N ATOM 1029 CA THR A 69 14.059 9.877 -3.113 1.00 0.00 C ATOM 1030 C THR A 69 15.109 9.447 -4.122 1.00 0.00 C ATOM 1031 O THR A 69 16.311 9.551 -3.875 1.00 0.00 O ATOM 1032 CB THR A 69 14.207 11.369 -2.845 1.00 0.00 C ATOM 1033 OG1 THR A 69 13.060 11.883 -2.189 1.00 0.00 O ATOM 1034 CG2 THR A 69 14.410 12.161 -4.118 1.00 0.00 C ATOM 0 H THR A 69 13.777 9.566 -1.062 1.00 0.00 H new ATOM 0 HA THR A 69 13.068 9.690 -3.526 1.00 0.00 H new ATOM 0 HB THR A 69 15.088 11.476 -2.212 1.00 0.00 H new ATOM 0 HG1 THR A 69 12.257 11.635 -2.693 1.00 0.00 H new ATOM 0 HG21 THR A 69 14.510 13.219 -3.876 1.00 0.00 H new ATOM 0 HG22 THR A 69 15.314 11.816 -4.621 1.00 0.00 H new ATOM 0 HG23 THR A 69 13.552 12.019 -4.776 1.00 0.00 H new ATOM 1042 N VAL A 70 14.640 8.971 -5.261 1.00 0.00 N ATOM 1043 CA VAL A 70 15.519 8.527 -6.327 1.00 0.00 C ATOM 1044 C VAL A 70 15.470 9.470 -7.507 1.00 0.00 C ATOM 1045 O VAL A 70 14.872 10.544 -7.448 1.00 0.00 O ATOM 1046 CB VAL A 70 15.157 7.118 -6.832 1.00 0.00 C ATOM 1047 CG1 VAL A 70 16.384 6.220 -6.836 1.00 0.00 C ATOM 1048 CG2 VAL A 70 14.040 6.511 -5.995 1.00 0.00 C ATOM 0 H VAL A 70 13.646 8.882 -5.472 1.00 0.00 H new ATOM 0 HA VAL A 70 16.521 8.510 -5.898 1.00 0.00 H new ATOM 0 HB VAL A 70 14.796 7.205 -7.857 1.00 0.00 H new ATOM 0 HG11 VAL A 70 16.108 5.229 -7.196 1.00 0.00 H new ATOM 0 HG12 VAL A 70 17.144 6.645 -7.491 1.00 0.00 H new ATOM 0 HG13 VAL A 70 16.780 6.141 -5.824 1.00 0.00 H new ATOM 0 HG21 VAL A 70 13.803 5.516 -6.372 1.00 0.00 H new ATOM 0 HG22 VAL A 70 14.362 6.438 -4.956 1.00 0.00 H new ATOM 0 HG23 VAL A 70 13.154 7.143 -6.057 1.00 0.00 H new ATOM 1058 N MET A 71 16.099 9.040 -8.581 1.00 0.00 N ATOM 1059 CA MET A 71 16.146 9.808 -9.808 1.00 0.00 C ATOM 1060 C MET A 71 16.096 11.300 -9.533 1.00 0.00 C ATOM 1061 O MET A 71 16.567 11.773 -8.499 1.00 0.00 O ATOM 1062 CB MET A 71 14.988 9.407 -10.713 1.00 0.00 C ATOM 1063 CG MET A 71 15.241 8.104 -11.425 1.00 0.00 C ATOM 1064 SD MET A 71 14.786 8.156 -13.168 1.00 0.00 S ATOM 1065 CE MET A 71 16.304 8.774 -13.892 1.00 0.00 C ATOM 0 H MET A 71 16.592 8.148 -8.628 1.00 0.00 H new ATOM 0 HA MET A 71 17.091 9.591 -10.305 1.00 0.00 H new ATOM 0 HB2 MET A 71 14.078 9.323 -10.119 1.00 0.00 H new ATOM 0 HB3 MET A 71 14.816 10.193 -11.449 1.00 0.00 H new ATOM 0 HG2 MET A 71 16.297 7.848 -11.338 1.00 0.00 H new ATOM 0 HG3 MET A 71 14.679 7.311 -10.932 1.00 0.00 H new ATOM 0 HE1 MET A 71 16.183 8.862 -14.972 1.00 0.00 H new ATOM 0 HE2 MET A 71 16.536 9.753 -13.472 1.00 0.00 H new ATOM 0 HE3 MET A 71 17.119 8.083 -13.674 1.00 0.00 H new ATOM 1075 N GLY A 72 15.525 12.036 -10.473 1.00 0.00 N ATOM 1076 CA GLY A 72 15.420 13.463 -10.327 1.00 0.00 C ATOM 1077 C GLY A 72 14.914 13.879 -8.958 1.00 0.00 C ATOM 1078 O GLY A 72 15.114 15.018 -8.536 1.00 0.00 O ATOM 0 H GLY A 72 15.132 11.664 -11.337 1.00 0.00 H new ATOM 0 HA2 GLY A 72 16.397 13.914 -10.501 1.00 0.00 H new ATOM 0 HA3 GLY A 72 14.748 13.853 -11.092 1.00 0.00 H new ATOM 1082 N GLY A 73 14.257 12.954 -8.261 1.00 0.00 N ATOM 1083 CA GLY A 73 13.734 13.252 -6.942 1.00 0.00 C ATOM 1084 C GLY A 73 12.524 12.407 -6.588 1.00 0.00 C ATOM 1085 O GLY A 73 11.630 12.859 -5.872 1.00 0.00 O ATOM 0 H GLY A 73 14.079 12.004 -8.588 1.00 0.00 H new ATOM 0 HA2 GLY A 73 14.516 13.089 -6.200 1.00 0.00 H new ATOM 0 HA3 GLY A 73 13.463 14.307 -6.893 1.00 0.00 H new ATOM 1089 N PHE A 74 12.494 11.176 -7.091 1.00 0.00 N ATOM 1090 CA PHE A 74 11.388 10.262 -6.825 1.00 0.00 C ATOM 1091 C PHE A 74 11.141 10.132 -5.325 1.00 0.00 C ATOM 1092 O PHE A 74 11.840 10.745 -4.522 1.00 0.00 O ATOM 1093 CB PHE A 74 11.685 8.890 -7.435 1.00 0.00 C ATOM 1094 CG PHE A 74 11.480 8.851 -8.923 1.00 0.00 C ATOM 1095 CD1 PHE A 74 11.230 10.018 -9.629 1.00 0.00 C ATOM 1096 CD2 PHE A 74 11.537 7.653 -9.617 1.00 0.00 C ATOM 1097 CE1 PHE A 74 11.040 9.992 -10.997 1.00 0.00 C ATOM 1098 CE2 PHE A 74 11.348 7.619 -10.986 1.00 0.00 C ATOM 1099 CZ PHE A 74 11.100 8.791 -11.677 1.00 0.00 C ATOM 0 H PHE A 74 13.225 10.788 -7.687 1.00 0.00 H new ATOM 0 HA PHE A 74 10.486 10.667 -7.284 1.00 0.00 H new ATOM 0 HB2 PHE A 74 12.715 8.613 -7.208 1.00 0.00 H new ATOM 0 HB3 PHE A 74 11.044 8.144 -6.966 1.00 0.00 H new ATOM 0 HD1 PHE A 74 11.183 10.960 -9.102 1.00 0.00 H new ATOM 0 HD2 PHE A 74 11.731 6.735 -9.082 1.00 0.00 H new ATOM 0 HE1 PHE A 74 10.845 10.909 -11.534 1.00 0.00 H new ATOM 0 HE2 PHE A 74 11.394 6.679 -11.515 1.00 0.00 H new ATOM 0 HZ PHE A 74 10.953 8.767 -12.747 1.00 0.00 H new ATOM 1109 N LYS A 75 10.143 9.332 -4.953 1.00 0.00 N ATOM 1110 CA LYS A 75 9.814 9.129 -3.544 1.00 0.00 C ATOM 1111 C LYS A 75 9.115 7.788 -3.328 1.00 0.00 C ATOM 1112 O LYS A 75 7.928 7.641 -3.616 1.00 0.00 O ATOM 1113 CB LYS A 75 8.919 10.261 -3.028 1.00 0.00 C ATOM 1114 CG LYS A 75 9.296 11.638 -3.553 1.00 0.00 C ATOM 1115 CD LYS A 75 8.706 11.888 -4.930 1.00 0.00 C ATOM 1116 CE LYS A 75 7.203 12.102 -4.856 1.00 0.00 C ATOM 1117 NZ LYS A 75 6.472 11.243 -5.828 1.00 0.00 N ATOM 0 H LYS A 75 9.551 8.816 -5.604 1.00 0.00 H new ATOM 0 HA LYS A 75 10.750 9.129 -2.986 1.00 0.00 H new ATOM 0 HB2 LYS A 75 7.886 10.048 -3.305 1.00 0.00 H new ATOM 0 HB3 LYS A 75 8.961 10.275 -1.939 1.00 0.00 H new ATOM 0 HG2 LYS A 75 8.943 12.402 -2.860 1.00 0.00 H new ATOM 0 HG3 LYS A 75 10.381 11.727 -3.599 1.00 0.00 H new ATOM 0 HD2 LYS A 75 9.178 12.763 -5.377 1.00 0.00 H new ATOM 0 HD3 LYS A 75 8.923 11.041 -5.580 1.00 0.00 H new ATOM 0 HE2 LYS A 75 6.855 11.885 -3.846 1.00 0.00 H new ATOM 0 HE3 LYS A 75 6.975 13.149 -5.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 5.450 11.418 -5.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 6.786 11.467 -6.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 6.669 10.242 -5.624 1.00 0.00 H new ATOM 1131 N VAL A 76 9.859 6.816 -2.807 1.00 0.00 N ATOM 1132 CA VAL A 76 9.314 5.488 -2.533 1.00 0.00 C ATOM 1133 C VAL A 76 8.996 5.356 -1.084 1.00 0.00 C ATOM 1134 O VAL A 76 8.755 4.256 -0.586 1.00 0.00 O ATOM 1135 CB VAL A 76 10.336 4.384 -2.876 1.00 0.00 C ATOM 1136 CG1 VAL A 76 10.628 4.387 -4.367 1.00 0.00 C ATOM 1137 CG2 VAL A 76 11.597 4.665 -2.072 1.00 0.00 C ATOM 0 H VAL A 76 10.844 6.923 -2.565 1.00 0.00 H new ATOM 0 HA VAL A 76 8.420 5.374 -3.146 1.00 0.00 H new ATOM 0 HB VAL A 76 9.944 3.399 -2.624 1.00 0.00 H new ATOM 0 HG11 VAL A 76 11.350 3.604 -4.598 1.00 0.00 H new ATOM 0 HG12 VAL A 76 9.706 4.204 -4.919 1.00 0.00 H new ATOM 0 HG13 VAL A 76 11.038 5.355 -4.656 1.00 0.00 H new ATOM 0 HG21 VAL A 76 12.345 3.902 -2.289 1.00 0.00 H new ATOM 0 HG22 VAL A 76 11.990 5.645 -2.342 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.361 4.649 -1.008 1.00 0.00 H new ATOM 1147 N GLU A 77 9.043 6.478 -0.406 1.00 0.00 N ATOM 1148 CA GLU A 77 8.816 6.484 1.031 1.00 0.00 C ATOM 1149 C GLU A 77 9.248 5.117 1.511 1.00 0.00 C ATOM 1150 O GLU A 77 8.566 4.459 2.292 1.00 0.00 O ATOM 1151 CB GLU A 77 7.340 6.741 1.347 1.00 0.00 C ATOM 1152 CG GLU A 77 6.520 7.145 0.133 1.00 0.00 C ATOM 1153 CD GLU A 77 6.646 8.620 -0.195 1.00 0.00 C ATOM 1154 OE1 GLU A 77 6.862 9.420 0.741 1.00 0.00 O ATOM 1155 OE2 GLU A 77 6.530 8.975 -1.386 1.00 0.00 O ATOM 0 H GLU A 77 9.234 7.393 -0.815 1.00 0.00 H new ATOM 0 HA GLU A 77 9.375 7.277 1.528 1.00 0.00 H new ATOM 0 HB2 GLU A 77 6.908 5.840 1.783 1.00 0.00 H new ATOM 0 HB3 GLU A 77 7.269 7.526 2.100 1.00 0.00 H new ATOM 0 HG2 GLU A 77 6.839 6.557 -0.728 1.00 0.00 H new ATOM 0 HG3 GLU A 77 5.472 6.905 0.312 1.00 0.00 H new ATOM 1162 N ASN A 78 10.363 4.676 0.916 1.00 0.00 N ATOM 1163 CA ASN A 78 10.893 3.345 1.123 1.00 0.00 C ATOM 1164 C ASN A 78 9.950 2.587 2.015 1.00 0.00 C ATOM 1165 O ASN A 78 10.251 2.247 3.159 1.00 0.00 O ATOM 1166 CB ASN A 78 12.313 3.316 1.654 1.00 0.00 C ATOM 1167 CG ASN A 78 12.855 1.922 1.468 1.00 0.00 C ATOM 1168 OD1 ASN A 78 12.827 1.387 0.360 1.00 0.00 O ATOM 1169 ND2 ASN A 78 13.350 1.324 2.530 1.00 0.00 N ATOM 0 H ASN A 78 10.918 5.244 0.276 1.00 0.00 H new ATOM 0 HA ASN A 78 10.962 2.863 0.148 1.00 0.00 H new ATOM 0 HB2 ASN A 78 12.932 4.039 1.123 1.00 0.00 H new ATOM 0 HB3 ASN A 78 12.331 3.594 2.708 1.00 0.00 H new ATOM 0 HD21 ASN A 78 13.730 0.381 2.453 1.00 0.00 H new ATOM 0 HD22 ASN A 78 13.354 1.804 3.430 1.00 0.00 H new ATOM 1174 N HIS A 79 8.771 2.392 1.462 1.00 0.00 N ATOM 1175 CA HIS A 79 7.686 1.748 2.150 1.00 0.00 C ATOM 1176 C HIS A 79 8.133 0.603 3.020 1.00 0.00 C ATOM 1177 O HIS A 79 8.723 -0.369 2.573 1.00 0.00 O ATOM 1178 CB HIS A 79 6.610 1.334 1.154 1.00 0.00 C ATOM 1179 CG HIS A 79 6.049 2.539 0.489 1.00 0.00 C ATOM 1180 ND1 HIS A 79 5.030 2.553 -0.432 1.00 0.00 N ATOM 1181 CD2 HIS A 79 6.424 3.819 0.654 1.00 0.00 C ATOM 1182 CE1 HIS A 79 4.827 3.827 -0.795 1.00 0.00 C ATOM 1183 NE2 HIS A 79 5.651 4.640 -0.160 1.00 0.00 N ATOM 0 H HIS A 79 8.543 2.682 0.511 1.00 0.00 H new ATOM 0 HA HIS A 79 7.256 2.474 2.840 1.00 0.00 H new ATOM 0 HB2 HIS A 79 7.031 0.659 0.409 1.00 0.00 H new ATOM 0 HB3 HIS A 79 5.818 0.788 1.666 1.00 0.00 H new ATOM 0 HD1 HIS A 79 4.520 1.740 -0.777 1.00 0.00 H new ATOM 0 HD2 HIS A 79 7.206 4.158 1.317 1.00 0.00 H new ATOM 0 HE1 HIS A 79 4.086 4.147 -1.513 1.00 0.00 H new ATOM 1191 N THR A 80 7.831 0.758 4.283 1.00 0.00 N ATOM 1192 CA THR A 80 8.160 -0.232 5.288 1.00 0.00 C ATOM 1193 C THR A 80 6.879 -0.902 5.781 1.00 0.00 C ATOM 1194 O THR A 80 6.915 -1.883 6.524 1.00 0.00 O ATOM 1195 CB THR A 80 8.922 0.438 6.428 1.00 0.00 C ATOM 1196 OG1 THR A 80 8.036 0.879 7.441 1.00 0.00 O ATOM 1197 CG2 THR A 80 9.725 1.634 5.954 1.00 0.00 C ATOM 0 H THR A 80 7.347 1.577 4.650 1.00 0.00 H new ATOM 0 HA THR A 80 8.800 -1.005 4.863 1.00 0.00 H new ATOM 0 HB THR A 80 9.602 -0.317 6.821 1.00 0.00 H new ATOM 0 HG1 THR A 80 8.532 1.005 8.277 1.00 0.00 H new ATOM 0 HG21 THR A 80 10.250 2.078 6.800 1.00 0.00 H new ATOM 0 HG22 THR A 80 10.449 1.312 5.206 1.00 0.00 H new ATOM 0 HG23 THR A 80 9.054 2.372 5.516 1.00 0.00 H new ATOM 1205 N ALA A 81 5.747 -0.358 5.332 1.00 0.00 N ATOM 1206 CA ALA A 81 4.431 -0.873 5.677 1.00 0.00 C ATOM 1207 C ALA A 81 3.372 -0.122 4.878 1.00 0.00 C ATOM 1208 O ALA A 81 3.506 1.080 4.659 1.00 0.00 O ATOM 1209 CB ALA A 81 4.175 -0.736 7.171 1.00 0.00 C ATOM 0 H ALA A 81 5.722 0.455 4.717 1.00 0.00 H new ATOM 0 HA ALA A 81 4.384 -1.933 5.428 1.00 0.00 H new ATOM 0 HB1 ALA A 81 3.185 -1.127 7.408 1.00 0.00 H new ATOM 0 HB2 ALA A 81 4.929 -1.298 7.722 1.00 0.00 H new ATOM 0 HB3 ALA A 81 4.227 0.315 7.454 1.00 0.00 H new ATOM 1215 N CYS A 82 2.330 -0.816 4.430 1.00 0.00 N ATOM 1216 CA CYS A 82 1.280 -0.162 3.652 1.00 0.00 C ATOM 1217 C CYS A 82 -0.055 -0.193 4.382 1.00 0.00 C ATOM 1218 O CYS A 82 -0.259 -0.977 5.310 1.00 0.00 O ATOM 1219 CB CYS A 82 1.109 -0.812 2.276 1.00 0.00 C ATOM 1220 SG CYS A 82 2.654 -1.368 1.493 1.00 0.00 S ATOM 0 H CYS A 82 2.190 -1.814 4.588 1.00 0.00 H new ATOM 0 HA CYS A 82 1.594 0.874 3.520 1.00 0.00 H new ATOM 0 HB2 CYS A 82 0.441 -1.668 2.375 1.00 0.00 H new ATOM 0 HB3 CYS A 82 0.619 -0.100 1.612 1.00 0.00 H new ATOM 1225 N HIS A 83 -0.966 0.660 3.933 1.00 0.00 N ATOM 1226 CA HIS A 83 -2.301 0.743 4.507 1.00 0.00 C ATOM 1227 C HIS A 83 -3.218 1.529 3.586 1.00 0.00 C ATOM 1228 O HIS A 83 -3.106 2.749 3.466 1.00 0.00 O ATOM 1229 CB HIS A 83 -2.265 1.397 5.884 1.00 0.00 C ATOM 1230 CG HIS A 83 -2.019 2.873 5.842 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -0.922 3.581 5.476 1.00 0.00 N flip ATOM 1232 CD2 HIS A 83 -2.971 3.805 6.200 1.00 0.00 C flip ATOM 1233 CE1 HIS A 83 -1.232 4.912 5.617 1.00 0.00 C flip ATOM 1234 NE2 HIS A 83 -2.473 5.020 6.054 1.00 0.00 N flip ATOM 0 H HIS A 83 -0.801 1.310 3.165 1.00 0.00 H new ATOM 0 HA HIS A 83 -2.685 -0.271 4.618 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -3.212 1.210 6.391 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -1.485 0.924 6.481 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -3.968 3.577 6.546 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -0.568 5.737 5.405 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -2.964 5.893 6.246 1.00 0.00 H new