USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=9 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 103:sc= -2.8! USER MOD Set 1.2: A 80 THR OG1 : rot 140:sc= -3.87! USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.273! USER MOD Single : A 13 GLN : amide:sc= -2.05 K(o=-2,f=-4.1!) USER MOD Single : A 15 ASN :FLIP amide:sc= -26.6! C(o=-30!,f=-27!) USER MOD Single : A 19 SER OG : rot -60:sc= 1.12 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.11) 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 66 ASN : amide:sc= 0 K(o=0,f=-2.2!) USER MOD Single : A 69 THR OG1 : rot 160:sc= -3.83! USER MOD Single : A 71 MET CE :methyl -173:sc= -0.876 (180deg=-1.25) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -6.96! C(o=-7!,f=-9.9!) USER MOD Single : A 79 HIS : no HD1:sc= -16.9! C(o=-17!,f=-21!) USER MOD Single : A 83 HIS :FLIP no HD1:sc= -18.3! C(o=-23!,f=-18!) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 0.571 -5.207 -0.591 1.00 0.00 N ATOM 134 CA THR A 11 1.879 -5.318 0.039 1.00 0.00 C ATOM 135 C THR A 11 2.833 -4.296 -0.553 1.00 0.00 C ATOM 136 O THR A 11 2.542 -3.106 -0.571 1.00 0.00 O ATOM 137 CB THR A 11 2.433 -6.735 -0.131 1.00 0.00 C ATOM 138 OG1 THR A 11 3.814 -6.777 0.182 1.00 0.00 O ATOM 139 CG2 THR A 11 2.260 -7.283 -1.530 1.00 0.00 C ATOM 0 HA THR A 11 1.774 -5.117 1.105 1.00 0.00 H new ATOM 0 HB THR A 11 1.855 -7.353 0.556 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.147 -7.692 0.069 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.674 -8.290 -1.580 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.200 -7.314 -1.780 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.781 -6.640 -2.240 1.00 0.00 H new ATOM 147 N LEU A 12 3.966 -4.762 -1.037 1.00 0.00 N ATOM 148 CA LEU A 12 4.952 -3.878 -1.635 1.00 0.00 C ATOM 149 C LEU A 12 5.455 -4.439 -2.949 1.00 0.00 C ATOM 150 O LEU A 12 5.834 -5.606 -3.036 1.00 0.00 O ATOM 151 CB LEU A 12 6.099 -3.635 -0.672 1.00 0.00 C ATOM 152 CG LEU A 12 5.850 -2.493 0.308 1.00 0.00 C ATOM 153 CD1 LEU A 12 4.644 -2.794 1.182 1.00 0.00 C ATOM 154 CD2 LEU A 12 7.082 -2.259 1.153 1.00 0.00 C ATOM 0 H LEU A 12 4.229 -5.747 -1.029 1.00 0.00 H new ATOM 0 HA LEU A 12 4.473 -2.921 -1.844 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.288 -4.549 -0.109 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.002 -3.420 -1.244 1.00 0.00 H new ATOM 0 HG LEU A 12 5.639 -1.584 -0.256 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.482 -1.968 1.875 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.762 -2.920 0.554 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.822 -3.710 1.745 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.895 -1.442 1.850 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.318 -3.165 1.711 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.922 -2.001 0.508 1.00 0.00 H new ATOM 166 N GLN A 13 5.440 -3.602 -3.978 1.00 0.00 N ATOM 167 CA GLN A 13 5.878 -4.027 -5.292 1.00 0.00 C ATOM 168 C GLN A 13 7.217 -3.443 -5.648 1.00 0.00 C ATOM 169 O GLN A 13 7.376 -2.780 -6.671 1.00 0.00 O ATOM 170 CB GLN A 13 4.865 -3.644 -6.336 1.00 0.00 C ATOM 171 CG GLN A 13 3.529 -4.332 -6.148 1.00 0.00 C ATOM 172 CD GLN A 13 2.788 -4.542 -7.453 1.00 0.00 C ATOM 173 OE1 GLN A 13 2.513 -3.590 -8.184 1.00 0.00 O ATOM 174 NE2 GLN A 13 2.458 -5.793 -7.749 1.00 0.00 N ATOM 0 H GLN A 13 5.131 -2.632 -3.925 1.00 0.00 H new ATOM 0 HA GLN A 13 5.977 -5.112 -5.264 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.718 -2.564 -6.312 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.258 -3.890 -7.322 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.687 -5.297 -5.666 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.911 -3.737 -5.476 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.707 -6.550 -7.113 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.955 -5.997 -8.613 1.00 0.00 H new ATOM 183 N GLU A 14 8.156 -3.700 -4.774 1.00 0.00 N ATOM 184 CA GLU A 14 9.526 -3.222 -4.920 1.00 0.00 C ATOM 185 C GLU A 14 9.693 -2.413 -6.187 1.00 0.00 C ATOM 186 O GLU A 14 9.422 -2.873 -7.297 1.00 0.00 O ATOM 187 CB GLU A 14 10.532 -4.362 -4.913 1.00 0.00 C ATOM 188 CG GLU A 14 11.973 -3.890 -4.756 1.00 0.00 C ATOM 189 CD GLU A 14 12.976 -4.894 -5.289 1.00 0.00 C ATOM 190 OE1 GLU A 14 12.577 -6.048 -5.553 1.00 0.00 O ATOM 191 OE2 GLU A 14 14.160 -4.527 -5.441 1.00 0.00 O ATOM 0 H GLU A 14 8.000 -4.251 -3.930 1.00 0.00 H new ATOM 0 HA GLU A 14 9.723 -2.584 -4.058 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.290 -5.047 -4.100 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.440 -4.925 -5.842 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.100 -2.942 -5.279 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.177 -3.702 -3.702 1.00 0.00 H new ATOM 198 N ASN A 15 10.134 -1.203 -5.987 1.00 0.00 N ATOM 199 CA ASN A 15 10.348 -0.255 -7.054 1.00 0.00 C ATOM 200 C ASN A 15 11.196 -0.818 -8.181 1.00 0.00 C ATOM 201 O ASN A 15 12.416 -0.927 -8.057 1.00 0.00 O ATOM 202 CB ASN A 15 11.018 0.971 -6.489 1.00 0.00 C ATOM 203 CG ASN A 15 10.220 2.217 -6.734 1.00 0.00 C ATOM 204 OD1 ASN A 15 10.872 3.351 -6.578 1.00 0.00 O flip ATOM 205 ND2 ASN A 15 9.028 2.160 -7.034 1.00 0.00 N flip ATOM 0 H ASN A 15 10.360 -0.837 -5.062 1.00 0.00 H new ATOM 0 HA ASN A 15 9.374 -0.011 -7.478 1.00 0.00 H new ATOM 0 HB2 ASN A 15 11.165 0.841 -5.417 1.00 0.00 H new ATOM 0 HB3 ASN A 15 12.006 1.081 -6.935 1.00 0.00 H new ATOM 0 HD21 ASN A 15 8.572 1.254 -7.142 1.00 0.00 H new ATOM 0 HD22 ASN A 15 8.496 3.019 -7.174 1.00 0.00 H new ATOM 212 N PRO A 16 10.564 -1.168 -9.308 1.00 0.00 N ATOM 213 CA PRO A 16 11.277 -1.699 -10.466 1.00 0.00 C ATOM 214 C PRO A 16 12.143 -0.643 -11.140 1.00 0.00 C ATOM 215 O PRO A 16 12.723 -0.877 -12.200 1.00 0.00 O ATOM 216 CB PRO A 16 10.156 -2.167 -11.395 1.00 0.00 C ATOM 217 CG PRO A 16 8.982 -1.329 -11.019 1.00 0.00 C ATOM 218 CD PRO A 16 9.115 -1.064 -9.544 1.00 0.00 C ATOM 0 HA PRO A 16 11.969 -2.496 -10.194 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.424 -2.027 -12.442 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.946 -3.228 -11.259 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.972 -0.396 -11.583 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.048 -1.845 -11.240 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.734 -0.078 -9.277 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.558 -1.792 -8.953 1.00 0.00 H new ATOM 226 N PHE A 17 12.240 0.512 -10.497 1.00 0.00 N ATOM 227 CA PHE A 17 13.053 1.612 -11.001 1.00 0.00 C ATOM 228 C PHE A 17 14.234 1.849 -10.089 1.00 0.00 C ATOM 229 O PHE A 17 15.391 1.791 -10.505 1.00 0.00 O ATOM 230 CB PHE A 17 12.266 2.915 -11.065 1.00 0.00 C ATOM 231 CG PHE A 17 10.909 2.865 -10.449 1.00 0.00 C ATOM 232 CD1 PHE A 17 9.976 1.931 -10.851 1.00 0.00 C ATOM 233 CD2 PHE A 17 10.568 3.776 -9.468 1.00 0.00 C ATOM 234 CE1 PHE A 17 8.721 1.904 -10.279 1.00 0.00 C ATOM 235 CE2 PHE A 17 9.319 3.759 -8.893 1.00 0.00 C ATOM 236 CZ PHE A 17 8.390 2.821 -9.299 1.00 0.00 C ATOM 0 H PHE A 17 11.762 0.713 -9.619 1.00 0.00 H new ATOM 0 HA PHE A 17 13.376 1.328 -12.003 1.00 0.00 H new ATOM 0 HB2 PHE A 17 12.844 3.695 -10.570 1.00 0.00 H new ATOM 0 HB3 PHE A 17 12.163 3.208 -12.110 1.00 0.00 H new ATOM 0 HD1 PHE A 17 10.230 1.216 -11.619 1.00 0.00 H new ATOM 0 HD2 PHE A 17 11.292 4.511 -9.149 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.998 1.167 -10.596 1.00 0.00 H new ATOM 0 HE2 PHE A 17 9.065 4.477 -8.127 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.407 2.804 -8.852 1.00 0.00 H new ATOM 246 N PHE A 18 13.916 2.139 -8.838 1.00 0.00 N ATOM 247 CA PHE A 18 14.929 2.416 -7.844 1.00 0.00 C ATOM 248 C PHE A 18 15.676 1.144 -7.474 1.00 0.00 C ATOM 249 O PHE A 18 16.758 1.188 -6.892 1.00 0.00 O ATOM 250 CB PHE A 18 14.297 3.026 -6.596 1.00 0.00 C ATOM 251 CG PHE A 18 15.146 4.075 -5.933 1.00 0.00 C ATOM 252 CD1 PHE A 18 16.457 3.805 -5.572 1.00 0.00 C ATOM 253 CD2 PHE A 18 14.629 5.334 -5.668 1.00 0.00 C ATOM 254 CE1 PHE A 18 17.235 4.768 -4.960 1.00 0.00 C ATOM 255 CE2 PHE A 18 15.404 6.303 -5.056 1.00 0.00 C ATOM 256 CZ PHE A 18 16.709 6.019 -4.702 1.00 0.00 C ATOM 0 H PHE A 18 12.959 2.188 -8.490 1.00 0.00 H new ATOM 0 HA PHE A 18 15.636 3.129 -8.268 1.00 0.00 H new ATOM 0 HB2 PHE A 18 13.337 3.467 -6.865 1.00 0.00 H new ATOM 0 HB3 PHE A 18 14.093 2.231 -5.879 1.00 0.00 H new ATOM 0 HD1 PHE A 18 16.875 2.829 -5.772 1.00 0.00 H new ATOM 0 HD2 PHE A 18 13.609 5.561 -5.943 1.00 0.00 H new ATOM 0 HE1 PHE A 18 18.254 4.543 -4.683 1.00 0.00 H new ATOM 0 HE2 PHE A 18 14.990 7.280 -4.855 1.00 0.00 H new ATOM 0 HZ PHE A 18 17.317 6.774 -4.225 1.00 0.00 H new ATOM 266 N SER A 19 15.081 0.009 -7.815 1.00 0.00 N ATOM 267 CA SER A 19 15.681 -1.285 -7.514 1.00 0.00 C ATOM 268 C SER A 19 17.128 -1.341 -7.995 1.00 0.00 C ATOM 269 O SER A 19 17.409 -1.830 -9.088 1.00 0.00 O ATOM 270 CB SER A 19 14.871 -2.413 -8.159 1.00 0.00 C ATOM 271 OG SER A 19 15.715 -3.470 -8.582 1.00 0.00 O ATOM 0 H SER A 19 14.185 -0.043 -8.299 1.00 0.00 H new ATOM 0 HA SER A 19 15.672 -1.416 -6.432 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.138 -2.792 -7.447 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.315 -2.024 -9.012 1.00 0.00 H new ATOM 0 HG SER A 19 16.360 -3.131 -9.237 1.00 0.00 H new ATOM 277 N GLN A 20 18.041 -0.834 -7.173 1.00 0.00 N ATOM 278 CA GLN A 20 19.459 -0.824 -7.517 1.00 0.00 C ATOM 279 C GLN A 20 20.271 -1.639 -6.517 1.00 0.00 C ATOM 280 O GLN A 20 19.830 -1.882 -5.395 1.00 0.00 O ATOM 281 CB GLN A 20 19.983 0.614 -7.549 1.00 0.00 C ATOM 282 CG GLN A 20 19.368 1.465 -8.645 1.00 0.00 C ATOM 283 CD GLN A 20 20.018 1.230 -9.997 1.00 0.00 C ATOM 284 OE1 GLN A 20 19.561 0.400 -10.783 1.00 0.00 O ATOM 285 NE2 GLN A 20 21.092 1.961 -10.273 1.00 0.00 N ATOM 0 H GLN A 20 17.825 -0.425 -6.264 1.00 0.00 H new ATOM 0 HA GLN A 20 19.569 -1.275 -8.503 1.00 0.00 H new ATOM 0 HB2 GLN A 20 19.788 1.083 -6.585 1.00 0.00 H new ATOM 0 HB3 GLN A 20 21.065 0.594 -7.681 1.00 0.00 H new ATOM 0 HG2 GLN A 20 18.302 1.247 -8.715 1.00 0.00 H new ATOM 0 HG3 GLN A 20 19.461 2.518 -8.379 1.00 0.00 H new ATOM 0 HE21 GLN A 20 21.437 2.638 -9.592 1.00 0.00 H new ATOM 0 HE22 GLN A 20 21.572 1.846 -11.166 1.00 0.00 H new ATOM 294 N PRO A 21 21.482 -2.061 -6.915 1.00 0.00 N ATOM 295 CA PRO A 21 22.376 -2.840 -6.053 1.00 0.00 C ATOM 296 C PRO A 21 22.643 -2.126 -4.735 1.00 0.00 C ATOM 297 O PRO A 21 23.730 -1.593 -4.511 1.00 0.00 O ATOM 298 CB PRO A 21 23.671 -2.953 -6.873 1.00 0.00 C ATOM 299 CG PRO A 21 23.550 -1.919 -7.943 1.00 0.00 C ATOM 300 CD PRO A 21 22.084 -1.800 -8.229 1.00 0.00 C ATOM 0 HA PRO A 21 21.950 -3.807 -5.786 1.00 0.00 H new ATOM 0 HB2 PRO A 21 24.548 -2.774 -6.251 1.00 0.00 H new ATOM 0 HB3 PRO A 21 23.781 -3.950 -7.300 1.00 0.00 H new ATOM 0 HG2 PRO A 21 23.963 -0.965 -7.614 1.00 0.00 H new ATOM 0 HG3 PRO A 21 24.100 -2.214 -8.836 1.00 0.00 H new ATOM 0 HD2 PRO A 21 21.823 -0.811 -8.606 1.00 0.00 H new ATOM 0 HD3 PRO A 21 21.756 -2.523 -8.976 1.00 0.00 H new ATOM 308 N GLY A 22 21.638 -2.108 -3.871 1.00 0.00 N ATOM 309 CA GLY A 22 21.769 -1.446 -2.589 1.00 0.00 C ATOM 310 C GLY A 22 20.487 -0.757 -2.176 1.00 0.00 C ATOM 311 O GLY A 22 20.336 -0.353 -1.024 1.00 0.00 O ATOM 0 H GLY A 22 20.730 -2.542 -4.036 1.00 0.00 H new ATOM 0 HA2 GLY A 22 22.049 -2.177 -1.830 1.00 0.00 H new ATOM 0 HA3 GLY A 22 22.575 -0.714 -2.639 1.00 0.00 H new ATOM 315 N ALA A 23 19.563 -0.618 -3.121 1.00 0.00 N ATOM 316 CA ALA A 23 18.292 0.033 -2.841 1.00 0.00 C ATOM 317 C ALA A 23 17.181 -0.505 -3.713 1.00 0.00 C ATOM 318 O ALA A 23 17.063 -0.180 -4.895 1.00 0.00 O ATOM 319 CB ALA A 23 18.428 1.537 -2.997 1.00 0.00 C ATOM 0 H ALA A 23 19.671 -0.946 -4.081 1.00 0.00 H new ATOM 0 HA ALA A 23 18.022 -0.189 -1.808 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.471 2.013 -2.785 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.180 1.908 -2.301 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.731 1.771 -4.017 1.00 0.00 H new ATOM 325 N PRO A 24 16.364 -1.364 -3.112 1.00 0.00 N ATOM 326 CA PRO A 24 15.247 -2.020 -3.745 1.00 0.00 C ATOM 327 C PRO A 24 13.917 -1.418 -3.339 1.00 0.00 C ATOM 328 O PRO A 24 13.061 -2.091 -2.767 1.00 0.00 O ATOM 329 CB PRO A 24 15.408 -3.425 -3.182 1.00 0.00 C ATOM 330 CG PRO A 24 16.000 -3.233 -1.809 1.00 0.00 C ATOM 331 CD PRO A 24 16.481 -1.809 -1.728 1.00 0.00 C ATOM 0 HA PRO A 24 15.244 -1.949 -4.833 1.00 0.00 H new ATOM 0 HB2 PRO A 24 14.449 -3.941 -3.129 1.00 0.00 H new ATOM 0 HB3 PRO A 24 16.061 -4.030 -3.812 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.256 -3.432 -1.038 1.00 0.00 H new ATOM 0 HG3 PRO A 24 16.824 -3.928 -1.644 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.868 -1.210 -1.055 1.00 0.00 H new ATOM 0 HD3 PRO A 24 17.507 -1.746 -1.366 1.00 0.00 H new ATOM 339 N ILE A 25 13.769 -0.143 -3.641 1.00 0.00 N ATOM 340 CA ILE A 25 12.582 0.614 -3.338 1.00 0.00 C ATOM 341 C ILE A 25 11.292 -0.174 -3.530 1.00 0.00 C ATOM 342 O ILE A 25 11.313 -1.381 -3.757 1.00 0.00 O ATOM 343 CB ILE A 25 12.596 1.874 -4.186 1.00 0.00 C ATOM 344 CG1 ILE A 25 13.769 2.709 -3.736 1.00 0.00 C ATOM 345 CG2 ILE A 25 11.313 2.660 -4.017 1.00 0.00 C ATOM 346 CD1 ILE A 25 13.782 2.849 -2.238 1.00 0.00 C ATOM 0 H ILE A 25 14.489 0.402 -4.114 1.00 0.00 H new ATOM 0 HA ILE A 25 12.598 0.867 -2.278 1.00 0.00 H new ATOM 0 HB ILE A 25 12.682 1.609 -5.240 1.00 0.00 H new ATOM 0 HG12 ILE A 25 14.699 2.249 -4.071 1.00 0.00 H new ATOM 0 HG13 ILE A 25 13.717 3.695 -4.197 1.00 0.00 H new ATOM 0 HG21 ILE A 25 11.351 3.557 -4.636 1.00 0.00 H new ATOM 0 HG22 ILE A 25 10.467 2.045 -4.322 1.00 0.00 H new ATOM 0 HG23 ILE A 25 11.196 2.945 -2.972 1.00 0.00 H new ATOM 0 HD11 ILE A 25 14.636 3.455 -1.937 1.00 0.00 H new ATOM 0 HD12 ILE A 25 12.861 3.331 -1.910 1.00 0.00 H new ATOM 0 HD13 ILE A 25 13.858 1.862 -1.781 1.00 0.00 H new ATOM 358 N LEU A 26 10.164 0.510 -3.343 1.00 0.00 N ATOM 359 CA LEU A 26 8.862 -0.127 -3.385 1.00 0.00 C ATOM 360 C LEU A 26 7.753 0.793 -3.811 1.00 0.00 C ATOM 361 O LEU A 26 7.964 1.847 -4.405 1.00 0.00 O ATOM 362 CB LEU A 26 8.604 -0.572 -1.973 1.00 0.00 C ATOM 363 CG LEU A 26 9.845 -0.416 -1.124 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.503 -0.195 0.331 1.00 0.00 C ATOM 365 CD2 LEU A 26 10.760 -1.616 -1.284 1.00 0.00 C ATOM 0 H LEU A 26 10.133 1.513 -3.160 1.00 0.00 H new ATOM 0 HA LEU A 26 8.875 -0.934 -4.117 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.790 0.014 -1.546 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.284 -1.614 -1.968 1.00 0.00 H new ATOM 0 HG LEU A 26 10.372 0.471 -1.475 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.421 -0.088 0.908 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.904 0.710 0.431 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.937 -1.048 0.705 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.647 -1.483 -0.664 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.233 -2.519 -0.975 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.058 -1.710 -2.328 1.00 0.00 H new ATOM 377 N GLN A 27 6.562 0.357 -3.474 1.00 0.00 N ATOM 378 CA GLN A 27 5.353 1.109 -3.781 1.00 0.00 C ATOM 379 C GLN A 27 4.112 0.234 -3.658 1.00 0.00 C ATOM 380 O GLN A 27 3.430 -0.050 -4.642 1.00 0.00 O ATOM 381 CB GLN A 27 5.454 1.721 -5.176 1.00 0.00 C ATOM 382 CG GLN A 27 4.116 2.113 -5.782 1.00 0.00 C ATOM 383 CD GLN A 27 4.259 3.133 -6.895 1.00 0.00 C ATOM 384 OE1 GLN A 27 5.183 3.059 -7.705 1.00 0.00 O ATOM 385 NE2 GLN A 27 3.342 4.092 -6.940 1.00 0.00 N ATOM 0 H GLN A 27 6.397 -0.522 -2.983 1.00 0.00 H new ATOM 0 HA GLN A 27 5.258 1.915 -3.054 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.091 2.604 -5.128 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.946 1.009 -5.839 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.622 1.223 -6.171 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.472 2.519 -5.002 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.593 4.115 -6.248 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.386 4.806 -7.667 1.00 0.00 H new ATOM 394 N CYS A 28 3.835 -0.187 -2.428 1.00 0.00 N ATOM 395 CA CYS A 28 2.683 -1.031 -2.127 1.00 0.00 C ATOM 396 C CYS A 28 1.642 -0.971 -3.233 1.00 0.00 C ATOM 397 O CYS A 28 1.045 0.074 -3.485 1.00 0.00 O ATOM 398 CB CYS A 28 2.046 -0.617 -0.798 1.00 0.00 C ATOM 399 SG CYS A 28 0.514 -1.507 -0.383 1.00 0.00 S ATOM 0 H CYS A 28 4.402 0.047 -1.613 1.00 0.00 H new ATOM 0 HA CYS A 28 3.043 -2.057 -2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.770 -0.774 0.002 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.833 0.451 -0.829 1.00 0.00 H new ATOM 404 N MET A 29 1.426 -2.104 -3.884 1.00 0.00 N ATOM 405 CA MET A 29 0.448 -2.184 -4.961 1.00 0.00 C ATOM 406 C MET A 29 -0.313 -3.499 -4.888 1.00 0.00 C ATOM 407 O MET A 29 0.122 -4.512 -5.436 1.00 0.00 O ATOM 408 CB MET A 29 1.135 -2.041 -6.321 1.00 0.00 C ATOM 409 CG MET A 29 0.937 -0.676 -6.962 1.00 0.00 C ATOM 410 SD MET A 29 2.341 -0.172 -7.974 1.00 0.00 S ATOM 411 CE MET A 29 1.724 -0.534 -9.616 1.00 0.00 C ATOM 0 H MET A 29 1.912 -2.979 -3.687 1.00 0.00 H new ATOM 0 HA MET A 29 -0.261 -1.365 -4.845 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.203 -2.225 -6.201 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.753 -2.808 -6.994 1.00 0.00 H new ATOM 0 HG2 MET A 29 0.038 -0.696 -7.579 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.772 0.067 -6.182 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.482 -0.275 -10.355 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.492 -1.596 -9.691 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.822 0.049 -9.802 1.00 0.00 H new ATOM 894 N VAL A 61 -2.183 2.553 2.495 1.00 0.00 N ATOM 895 CA VAL A 61 -1.237 3.652 2.419 1.00 0.00 C ATOM 896 C VAL A 61 -0.008 3.311 3.239 1.00 0.00 C ATOM 897 O VAL A 61 0.257 3.941 4.261 1.00 0.00 O ATOM 898 CB VAL A 61 -1.846 4.967 2.942 1.00 0.00 C ATOM 899 CG1 VAL A 61 -2.988 5.422 2.047 1.00 0.00 C ATOM 900 CG2 VAL A 61 -2.319 4.798 4.378 1.00 0.00 C ATOM 0 HA VAL A 61 -0.972 3.796 1.372 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.075 5.737 2.924 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -3.405 6.352 2.433 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.615 5.584 1.036 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -3.764 4.657 2.030 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.747 5.736 4.733 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -3.075 4.014 4.422 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -1.474 4.523 5.009 1.00 0.00 H new ATOM 910 N ALA A 62 0.722 2.287 2.793 1.00 0.00 N ATOM 911 CA ALA A 62 1.913 1.826 3.493 1.00 0.00 C ATOM 912 C ALA A 62 1.860 2.205 4.967 1.00 0.00 C ATOM 913 O ALA A 62 2.022 3.370 5.327 1.00 0.00 O ATOM 914 CB ALA A 62 3.160 2.382 2.843 1.00 0.00 C ATOM 0 H ALA A 62 0.504 1.762 1.946 1.00 0.00 H new ATOM 0 HA ALA A 62 1.946 0.739 3.426 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.040 2.027 3.380 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.209 2.050 1.806 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.132 3.471 2.874 1.00 0.00 H new ATOM 920 N LYS A 63 1.649 1.210 5.814 1.00 0.00 N ATOM 921 CA LYS A 63 1.585 1.436 7.243 1.00 0.00 C ATOM 922 C LYS A 63 2.796 2.210 7.682 1.00 0.00 C ATOM 923 O LYS A 63 2.732 3.073 8.558 1.00 0.00 O ATOM 924 CB LYS A 63 1.534 0.113 7.983 1.00 0.00 C ATOM 925 CG LYS A 63 1.105 0.268 9.421 1.00 0.00 C ATOM 926 CD LYS A 63 1.947 -0.577 10.362 1.00 0.00 C ATOM 927 CE LYS A 63 1.243 -1.874 10.723 1.00 0.00 C ATOM 928 NZ LYS A 63 1.040 -2.012 12.192 1.00 0.00 N ATOM 0 H LYS A 63 1.519 0.238 5.533 1.00 0.00 H new ATOM 0 HA LYS A 63 0.683 2.003 7.471 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.844 -0.558 7.472 1.00 0.00 H new ATOM 0 HB3 LYS A 63 2.518 -0.356 7.950 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.180 1.316 9.710 1.00 0.00 H new ATOM 0 HG3 LYS A 63 0.057 -0.016 9.519 1.00 0.00 H new ATOM 0 HD2 LYS A 63 2.906 -0.800 9.894 1.00 0.00 H new ATOM 0 HD3 LYS A 63 2.159 -0.012 11.269 1.00 0.00 H new ATOM 0 HE2 LYS A 63 0.277 -1.914 10.219 1.00 0.00 H new ATOM 0 HE3 LYS A 63 1.829 -2.718 10.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 0.557 -2.911 12.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 1.962 -2.000 12.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 0.459 -1.222 12.538 1.00 0.00 H new ATOM 942 N SER A 64 3.898 1.896 7.039 1.00 0.00 N ATOM 943 CA SER A 64 5.146 2.557 7.316 1.00 0.00 C ATOM 944 C SER A 64 5.922 2.715 6.019 1.00 0.00 C ATOM 945 O SER A 64 5.884 1.833 5.161 1.00 0.00 O ATOM 946 CB SER A 64 5.966 1.773 8.335 1.00 0.00 C ATOM 947 OG SER A 64 5.803 0.376 8.160 1.00 0.00 O ATOM 0 H SER A 64 3.951 1.180 6.315 1.00 0.00 H new ATOM 0 HA SER A 64 4.941 3.539 7.743 1.00 0.00 H new ATOM 0 HB2 SER A 64 7.020 2.034 8.236 1.00 0.00 H new ATOM 0 HB3 SER A 64 5.662 2.054 9.343 1.00 0.00 H new ATOM 0 HG SER A 64 6.590 0.009 7.705 1.00 0.00 H new ATOM 953 N TYR A 65 6.604 3.836 5.857 1.00 0.00 N ATOM 954 CA TYR A 65 7.350 4.073 4.632 1.00 0.00 C ATOM 955 C TYR A 65 8.775 4.491 4.893 1.00 0.00 C ATOM 956 O TYR A 65 9.135 4.908 5.994 1.00 0.00 O ATOM 957 CB TYR A 65 6.690 5.173 3.812 1.00 0.00 C ATOM 958 CG TYR A 65 6.007 6.229 4.646 1.00 0.00 C ATOM 959 CD1 TYR A 65 4.694 6.071 5.065 1.00 0.00 C ATOM 960 CD2 TYR A 65 6.679 7.389 5.014 1.00 0.00 C ATOM 961 CE1 TYR A 65 4.067 7.038 5.827 1.00 0.00 C ATOM 962 CE2 TYR A 65 6.061 8.360 5.776 1.00 0.00 C ATOM 963 CZ TYR A 65 4.755 8.180 6.180 1.00 0.00 C ATOM 964 OH TYR A 65 4.134 9.143 6.941 1.00 0.00 O ATOM 0 H TYR A 65 6.657 4.586 6.546 1.00 0.00 H new ATOM 0 HA TYR A 65 7.352 3.126 4.092 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.445 5.650 3.187 1.00 0.00 H new ATOM 0 HB3 TYR A 65 5.958 4.723 3.141 1.00 0.00 H new ATOM 0 HD1 TYR A 65 4.153 5.177 4.791 1.00 0.00 H new ATOM 0 HD2 TYR A 65 7.702 7.533 4.698 1.00 0.00 H new ATOM 0 HE1 TYR A 65 3.044 6.900 6.144 1.00 0.00 H new ATOM 0 HE2 TYR A 65 6.597 9.255 6.054 1.00 0.00 H new ATOM 0 HH TYR A 65 4.756 9.883 7.103 1.00 0.00 H new ATOM 974 N ASN A 66 9.563 4.433 3.835 1.00 0.00 N ATOM 975 CA ASN A 66 10.948 4.869 3.897 1.00 0.00 C ATOM 976 C ASN A 66 11.214 5.728 2.688 1.00 0.00 C ATOM 977 O ASN A 66 12.332 5.839 2.186 1.00 0.00 O ATOM 978 CB ASN A 66 11.909 3.694 3.966 1.00 0.00 C ATOM 979 CG ASN A 66 12.742 3.701 5.232 1.00 0.00 C ATOM 980 OD1 ASN A 66 12.382 3.078 6.230 1.00 0.00 O ATOM 981 ND2 ASN A 66 13.863 4.410 5.196 1.00 0.00 N ATOM 0 H ASN A 66 9.268 4.088 2.921 1.00 0.00 H new ATOM 0 HA ASN A 66 11.112 5.443 4.809 1.00 0.00 H new ATOM 0 HB2 ASN A 66 11.345 2.763 3.911 1.00 0.00 H new ATOM 0 HB3 ASN A 66 12.570 3.718 3.100 1.00 0.00 H new ATOM 0 HD21 ASN A 66 14.465 4.454 6.018 1.00 0.00 H new ATOM 0 HD22 ASN A 66 14.122 4.911 4.346 1.00 0.00 H new ATOM 988 N ARG A 67 10.125 6.322 2.255 1.00 0.00 N ATOM 989 CA ARG A 67 10.080 7.212 1.107 1.00 0.00 C ATOM 990 C ARG A 67 11.467 7.511 0.562 1.00 0.00 C ATOM 991 O ARG A 67 12.338 8.026 1.265 1.00 0.00 O ATOM 992 CB ARG A 67 9.366 8.497 1.505 1.00 0.00 C ATOM 993 CG ARG A 67 9.622 8.872 2.946 1.00 0.00 C ATOM 994 CD ARG A 67 8.695 9.985 3.414 1.00 0.00 C ATOM 995 NE ARG A 67 9.403 11.247 3.626 1.00 0.00 N ATOM 996 CZ ARG A 67 10.056 11.544 4.744 1.00 0.00 C ATOM 997 NH1 ARG A 67 10.138 10.654 5.723 1.00 0.00 N ATOM 998 NH2 ARG A 67 10.637 12.729 4.882 1.00 0.00 N ATOM 0 H ARG A 67 9.217 6.198 2.702 1.00 0.00 H new ATOM 0 HA ARG A 67 9.531 6.717 0.306 1.00 0.00 H new ATOM 0 HB2 ARG A 67 9.695 9.309 0.857 1.00 0.00 H new ATOM 0 HB3 ARG A 67 8.294 8.378 1.348 1.00 0.00 H new ATOM 0 HG2 ARG A 67 9.486 7.995 3.579 1.00 0.00 H new ATOM 0 HG3 ARG A 67 10.658 9.190 3.060 1.00 0.00 H new ATOM 0 HD2 ARG A 67 7.907 10.133 2.675 1.00 0.00 H new ATOM 0 HD3 ARG A 67 8.209 9.684 4.342 1.00 0.00 H new ATOM 0 HE ARG A 67 9.395 11.937 2.875 1.00 0.00 H new ATOM 0 HH11 ARG A 67 9.699 9.739 5.619 1.00 0.00 H new ATOM 0 HH12 ARG A 67 10.640 10.884 6.581 1.00 0.00 H new ATOM 0 HH21 ARG A 67 10.583 13.414 4.129 1.00 0.00 H new ATOM 0 HH22 ARG A 67 11.138 12.954 5.742 1.00 0.00 H new ATOM 1012 N VAL A 68 11.645 7.184 -0.705 1.00 0.00 N ATOM 1013 CA VAL A 68 12.905 7.406 -1.400 1.00 0.00 C ATOM 1014 C VAL A 68 12.657 8.137 -2.706 1.00 0.00 C ATOM 1015 O VAL A 68 13.205 7.777 -3.749 1.00 0.00 O ATOM 1016 CB VAL A 68 13.633 6.079 -1.704 1.00 0.00 C ATOM 1017 CG1 VAL A 68 13.664 5.171 -0.481 1.00 0.00 C ATOM 1018 CG2 VAL A 68 12.979 5.366 -2.880 1.00 0.00 C ATOM 0 H VAL A 68 10.922 6.757 -1.283 1.00 0.00 H new ATOM 0 HA VAL A 68 13.535 8.006 -0.743 1.00 0.00 H new ATOM 0 HB VAL A 68 14.663 6.318 -1.970 1.00 0.00 H new ATOM 0 HG11 VAL A 68 14.183 4.245 -0.728 1.00 0.00 H new ATOM 0 HG12 VAL A 68 14.187 5.674 0.333 1.00 0.00 H new ATOM 0 HG13 VAL A 68 12.644 4.943 -0.171 1.00 0.00 H new ATOM 0 HG21 VAL A 68 13.506 4.433 -3.079 1.00 0.00 H new ATOM 0 HG22 VAL A 68 11.938 5.150 -2.641 1.00 0.00 H new ATOM 0 HG23 VAL A 68 13.024 6.004 -3.763 1.00 0.00 H new ATOM 1028 N THR A 69 11.810 9.151 -2.636 1.00 0.00 N ATOM 1029 CA THR A 69 11.445 9.939 -3.806 1.00 0.00 C ATOM 1030 C THR A 69 12.441 9.757 -4.938 1.00 0.00 C ATOM 1031 O THR A 69 13.618 10.092 -4.806 1.00 0.00 O ATOM 1032 CB THR A 69 11.336 11.420 -3.474 1.00 0.00 C ATOM 1033 OG1 THR A 69 10.242 11.665 -2.606 1.00 0.00 O ATOM 1034 CG2 THR A 69 11.148 12.262 -4.715 1.00 0.00 C ATOM 0 H THR A 69 11.357 9.451 -1.773 1.00 0.00 H new ATOM 0 HA THR A 69 10.470 9.574 -4.128 1.00 0.00 H new ATOM 0 HB THR A 69 12.272 11.696 -2.989 1.00 0.00 H new ATOM 0 HG1 THR A 69 10.369 12.526 -2.155 1.00 0.00 H new ATOM 0 HG21 THR A 69 11.075 13.313 -4.434 1.00 0.00 H new ATOM 0 HG22 THR A 69 11.999 12.123 -5.381 1.00 0.00 H new ATOM 0 HG23 THR A 69 10.234 11.958 -5.226 1.00 0.00 H new ATOM 1042 N VAL A 70 11.956 9.233 -6.051 1.00 0.00 N ATOM 1043 CA VAL A 70 12.799 9.013 -7.218 1.00 0.00 C ATOM 1044 C VAL A 70 12.439 9.941 -8.353 1.00 0.00 C ATOM 1045 O VAL A 70 11.765 10.956 -8.172 1.00 0.00 O ATOM 1046 CB VAL A 70 12.702 7.578 -7.754 1.00 0.00 C ATOM 1047 CG1 VAL A 70 14.088 6.965 -7.892 1.00 0.00 C ATOM 1048 CG2 VAL A 70 11.811 6.720 -6.867 1.00 0.00 C ATOM 0 H VAL A 70 10.983 8.951 -6.173 1.00 0.00 H new ATOM 0 HA VAL A 70 13.814 9.208 -6.872 1.00 0.00 H new ATOM 0 HB VAL A 70 12.245 7.615 -8.743 1.00 0.00 H new ATOM 0 HG11 VAL A 70 14.000 5.948 -8.273 1.00 0.00 H new ATOM 0 HG12 VAL A 70 14.682 7.561 -8.584 1.00 0.00 H new ATOM 0 HG13 VAL A 70 14.576 6.946 -6.918 1.00 0.00 H new ATOM 0 HG21 VAL A 70 11.761 5.709 -7.271 1.00 0.00 H new ATOM 0 HG22 VAL A 70 12.224 6.688 -5.859 1.00 0.00 H new ATOM 0 HG23 VAL A 70 10.809 7.148 -6.835 1.00 0.00 H new ATOM 1058 N MET A 71 12.913 9.574 -9.528 1.00 0.00 N ATOM 1059 CA MET A 71 12.677 10.347 -10.730 1.00 0.00 C ATOM 1060 C MET A 71 11.306 11.007 -10.709 1.00 0.00 C ATOM 1061 O MET A 71 10.345 10.453 -10.176 1.00 0.00 O ATOM 1062 CB MET A 71 12.816 9.469 -11.970 1.00 0.00 C ATOM 1063 CG MET A 71 11.996 8.193 -11.906 1.00 0.00 C ATOM 1064 SD MET A 71 12.264 7.124 -13.331 1.00 0.00 S ATOM 1065 CE MET A 71 12.880 8.305 -14.528 1.00 0.00 C ATOM 0 H MET A 71 13.471 8.733 -9.675 1.00 0.00 H new ATOM 0 HA MET A 71 13.431 11.134 -10.766 1.00 0.00 H new ATOM 0 HB2 MET A 71 12.513 10.042 -12.846 1.00 0.00 H new ATOM 0 HB3 MET A 71 13.866 9.210 -12.106 1.00 0.00 H new ATOM 0 HG2 MET A 71 12.248 7.649 -10.996 1.00 0.00 H new ATOM 0 HG3 MET A 71 10.938 8.448 -11.842 1.00 0.00 H new ATOM 0 HE1 MET A 71 12.975 7.822 -15.500 1.00 0.00 H new ATOM 0 HE2 MET A 71 12.185 9.141 -14.605 1.00 0.00 H new ATOM 0 HE3 MET A 71 13.855 8.672 -14.208 1.00 0.00 H new ATOM 1075 N GLY A 72 11.227 12.201 -11.288 1.00 0.00 N ATOM 1076 CA GLY A 72 9.973 12.926 -11.318 1.00 0.00 C ATOM 1077 C GLY A 72 9.384 13.095 -9.936 1.00 0.00 C ATOM 1078 O GLY A 72 8.235 13.512 -9.786 1.00 0.00 O ATOM 0 H GLY A 72 12.009 12.678 -11.736 1.00 0.00 H new ATOM 0 HA2 GLY A 72 10.132 13.906 -11.767 1.00 0.00 H new ATOM 0 HA3 GLY A 72 9.263 12.396 -11.953 1.00 0.00 H new ATOM 1082 N GLY A 73 10.177 12.768 -8.920 1.00 0.00 N ATOM 1083 CA GLY A 73 9.716 12.887 -7.552 1.00 0.00 C ATOM 1084 C GLY A 73 8.858 11.711 -7.133 1.00 0.00 C ATOM 1085 O GLY A 73 7.918 11.867 -6.352 1.00 0.00 O ATOM 0 H GLY A 73 11.131 12.423 -9.022 1.00 0.00 H new ATOM 0 HA2 GLY A 73 10.576 12.963 -6.886 1.00 0.00 H new ATOM 0 HA3 GLY A 73 9.145 13.809 -7.442 1.00 0.00 H new ATOM 1089 N PHE A 74 9.176 10.529 -7.657 1.00 0.00 N ATOM 1090 CA PHE A 74 8.422 9.326 -7.331 1.00 0.00 C ATOM 1091 C PHE A 74 8.580 8.965 -5.865 1.00 0.00 C ATOM 1092 O PHE A 74 9.650 8.547 -5.428 1.00 0.00 O ATOM 1093 CB PHE A 74 8.873 8.149 -8.192 1.00 0.00 C ATOM 1094 CG PHE A 74 8.385 8.204 -9.611 1.00 0.00 C ATOM 1095 CD1 PHE A 74 7.148 8.747 -9.915 1.00 0.00 C ATOM 1096 CD2 PHE A 74 9.167 7.708 -10.641 1.00 0.00 C ATOM 1097 CE1 PHE A 74 6.700 8.795 -11.223 1.00 0.00 C ATOM 1098 CE2 PHE A 74 8.725 7.753 -11.949 1.00 0.00 C ATOM 1099 CZ PHE A 74 7.490 8.297 -12.240 1.00 0.00 C ATOM 0 H PHE A 74 9.948 10.381 -8.307 1.00 0.00 H new ATOM 0 HA PHE A 74 7.372 9.536 -7.535 1.00 0.00 H new ATOM 0 HB2 PHE A 74 9.962 8.112 -8.195 1.00 0.00 H new ATOM 0 HB3 PHE A 74 8.524 7.223 -7.735 1.00 0.00 H new ATOM 0 HD1 PHE A 74 6.526 9.137 -9.123 1.00 0.00 H new ATOM 0 HD2 PHE A 74 10.134 7.281 -10.419 1.00 0.00 H new ATOM 0 HE1 PHE A 74 5.734 9.221 -11.448 1.00 0.00 H new ATOM 0 HE2 PHE A 74 9.345 7.363 -12.743 1.00 0.00 H new ATOM 0 HZ PHE A 74 7.142 8.333 -13.262 1.00 0.00 H new ATOM 1109 N LYS A 75 7.504 9.126 -5.111 1.00 0.00 N ATOM 1110 CA LYS A 75 7.515 8.822 -3.688 1.00 0.00 C ATOM 1111 C LYS A 75 7.026 7.403 -3.415 1.00 0.00 C ATOM 1112 O LYS A 75 5.823 7.149 -3.357 1.00 0.00 O ATOM 1113 CB LYS A 75 6.652 9.829 -2.927 1.00 0.00 C ATOM 1114 CG LYS A 75 7.065 11.274 -3.154 1.00 0.00 C ATOM 1115 CD LYS A 75 7.739 11.863 -1.924 1.00 0.00 C ATOM 1116 CE LYS A 75 6.736 12.126 -0.813 1.00 0.00 C ATOM 1117 NZ LYS A 75 7.375 12.755 0.376 1.00 0.00 N ATOM 0 H LYS A 75 6.609 9.467 -5.462 1.00 0.00 H new ATOM 0 HA LYS A 75 8.545 8.894 -3.340 1.00 0.00 H new ATOM 0 HB2 LYS A 75 5.612 9.705 -3.228 1.00 0.00 H new ATOM 0 HB3 LYS A 75 6.704 9.608 -1.861 1.00 0.00 H new ATOM 0 HG2 LYS A 75 7.745 11.330 -4.004 1.00 0.00 H new ATOM 0 HG3 LYS A 75 6.187 11.868 -3.409 1.00 0.00 H new ATOM 0 HD2 LYS A 75 8.509 11.179 -1.567 1.00 0.00 H new ATOM 0 HD3 LYS A 75 8.239 12.794 -2.192 1.00 0.00 H new ATOM 0 HE2 LYS A 75 5.944 12.776 -1.185 1.00 0.00 H new ATOM 0 HE3 LYS A 75 6.266 11.187 -0.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 6.657 12.918 1.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 8.114 12.124 0.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 7.801 13.663 0.101 1.00 0.00 H new ATOM 1131 N VAL A 76 7.974 6.487 -3.232 1.00 0.00 N ATOM 1132 CA VAL A 76 7.654 5.092 -2.944 1.00 0.00 C ATOM 1133 C VAL A 76 7.490 4.896 -1.477 1.00 0.00 C ATOM 1134 O VAL A 76 7.451 3.765 -0.989 1.00 0.00 O ATOM 1135 CB VAL A 76 8.783 4.148 -3.400 1.00 0.00 C ATOM 1136 CG1 VAL A 76 8.955 4.222 -4.907 1.00 0.00 C ATOM 1137 CG2 VAL A 76 10.061 4.573 -2.693 1.00 0.00 C ATOM 0 H VAL A 76 8.973 6.687 -3.278 1.00 0.00 H new ATOM 0 HA VAL A 76 6.734 4.861 -3.481 1.00 0.00 H new ATOM 0 HB VAL A 76 8.541 3.116 -3.146 1.00 0.00 H new ATOM 0 HG11 VAL A 76 9.756 3.550 -5.215 1.00 0.00 H new ATOM 0 HG12 VAL A 76 8.026 3.927 -5.394 1.00 0.00 H new ATOM 0 HG13 VAL A 76 9.207 5.243 -5.195 1.00 0.00 H new ATOM 0 HG21 VAL A 76 10.879 3.921 -2.997 1.00 0.00 H new ATOM 0 HG22 VAL A 76 10.299 5.603 -2.960 1.00 0.00 H new ATOM 0 HG23 VAL A 76 9.921 4.501 -1.614 1.00 0.00 H new ATOM 1147 N GLU A 77 7.434 6.002 -0.777 1.00 0.00 N ATOM 1148 CA GLU A 77 7.332 5.957 0.671 1.00 0.00 C ATOM 1149 C GLU A 77 7.983 4.657 1.088 1.00 0.00 C ATOM 1150 O GLU A 77 7.456 3.902 1.900 1.00 0.00 O ATOM 1151 CB GLU A 77 5.865 6.007 1.102 1.00 0.00 C ATOM 1152 CG GLU A 77 5.550 7.137 2.064 1.00 0.00 C ATOM 1153 CD GLU A 77 5.121 8.405 1.353 1.00 0.00 C ATOM 1154 OE1 GLU A 77 4.183 8.335 0.531 1.00 0.00 O ATOM 1155 OE2 GLU A 77 5.722 9.467 1.616 1.00 0.00 O ATOM 0 H GLU A 77 7.457 6.940 -1.177 1.00 0.00 H new ATOM 0 HA GLU A 77 7.823 6.809 1.142 1.00 0.00 H new ATOM 0 HB2 GLU A 77 5.239 6.111 0.216 1.00 0.00 H new ATOM 0 HB3 GLU A 77 5.601 5.059 1.570 1.00 0.00 H new ATOM 0 HG2 GLU A 77 4.759 6.821 2.744 1.00 0.00 H new ATOM 0 HG3 GLU A 77 6.429 7.346 2.673 1.00 0.00 H new ATOM 1162 N ASN A 78 9.107 4.386 0.414 1.00 0.00 N ATOM 1163 CA ASN A 78 9.837 3.143 0.561 1.00 0.00 C ATOM 1164 C ASN A 78 9.127 2.289 1.571 1.00 0.00 C ATOM 1165 O ASN A 78 9.608 2.032 2.676 1.00 0.00 O ATOM 1166 CB ASN A 78 11.297 3.324 0.918 1.00 0.00 C ATOM 1167 CG ASN A 78 12.008 2.015 0.689 1.00 0.00 C ATOM 1168 OD1 ASN A 78 11.967 1.464 -0.411 1.00 0.00 O ATOM 1169 ND2 ASN A 78 12.657 1.510 1.713 1.00 0.00 N ATOM 0 H ASN A 78 9.530 5.034 -0.251 1.00 0.00 H new ATOM 0 HA ASN A 78 9.852 2.651 -0.411 1.00 0.00 H new ATOM 0 HB2 ASN A 78 11.742 4.109 0.307 1.00 0.00 H new ATOM 0 HB3 ASN A 78 11.398 3.633 1.958 1.00 0.00 H new ATOM 0 HD21 ASN A 78 13.155 0.625 1.615 1.00 0.00 H new ATOM 0 HD22 ASN A 78 12.663 2.003 2.606 1.00 0.00 H new ATOM 1174 N HIS A 79 7.934 1.919 1.173 1.00 0.00 N ATOM 1175 CA HIS A 79 7.035 1.159 1.996 1.00 0.00 C ATOM 1176 C HIS A 79 7.720 0.126 2.847 1.00 0.00 C ATOM 1177 O HIS A 79 8.404 -0.775 2.375 1.00 0.00 O ATOM 1178 CB HIS A 79 5.940 0.542 1.145 1.00 0.00 C ATOM 1179 CG HIS A 79 5.119 1.606 0.516 1.00 0.00 C ATOM 1180 ND1 HIS A 79 4.011 1.394 -0.258 1.00 0.00 N ATOM 1181 CD2 HIS A 79 5.296 2.937 0.571 1.00 0.00 C ATOM 1182 CE1 HIS A 79 3.555 2.588 -0.655 1.00 0.00 C ATOM 1183 NE2 HIS A 79 4.302 3.565 -0.174 1.00 0.00 N ATOM 0 H HIS A 79 7.558 2.143 0.252 1.00 0.00 H new ATOM 0 HA HIS A 79 6.588 1.860 2.701 1.00 0.00 H new ATOM 0 HB2 HIS A 79 6.381 -0.090 0.375 1.00 0.00 H new ATOM 0 HB3 HIS A 79 5.309 -0.099 1.760 1.00 0.00 H new ATOM 0 HD2 HIS A 79 6.086 3.440 1.109 1.00 0.00 H new ATOM 0 HE1 HIS A 79 2.690 2.733 -1.285 1.00 0.00 H new ATOM 0 HE2 HIS A 79 4.177 4.567 -0.318 1.00 0.00 H new ATOM 1191 N THR A 80 7.500 0.275 4.124 1.00 0.00 N ATOM 1192 CA THR A 80 8.051 -0.637 5.101 1.00 0.00 C ATOM 1193 C THR A 80 6.933 -1.508 5.679 1.00 0.00 C ATOM 1194 O THR A 80 7.189 -2.476 6.393 1.00 0.00 O ATOM 1195 CB THR A 80 8.785 0.144 6.185 1.00 0.00 C ATOM 1196 OG1 THR A 80 7.887 0.600 7.177 1.00 0.00 O ATOM 1197 CG2 THR A 80 9.520 1.348 5.627 1.00 0.00 C ATOM 0 H THR A 80 6.937 1.027 4.521 1.00 0.00 H new ATOM 0 HA THR A 80 8.776 -1.298 4.626 1.00 0.00 H new ATOM 0 HB THR A 80 9.509 -0.547 6.617 1.00 0.00 H new ATOM 0 HG1 THR A 80 8.299 0.503 8.061 1.00 0.00 H new ATOM 0 HG21 THR A 80 10.027 1.872 6.437 1.00 0.00 H new ATOM 0 HG22 THR A 80 10.254 1.018 4.892 1.00 0.00 H new ATOM 0 HG23 THR A 80 8.807 2.021 5.150 1.00 0.00 H new ATOM 1205 N ALA A 81 5.684 -1.159 5.339 1.00 0.00 N ATOM 1206 CA ALA A 81 4.518 -1.901 5.791 1.00 0.00 C ATOM 1207 C ALA A 81 3.261 -1.350 5.119 1.00 0.00 C ATOM 1208 O ALA A 81 3.106 -0.138 5.002 1.00 0.00 O ATOM 1209 CB ALA A 81 4.398 -1.821 7.303 1.00 0.00 C ATOM 0 H ALA A 81 5.464 -0.358 4.747 1.00 0.00 H new ATOM 0 HA ALA A 81 4.631 -2.949 5.513 1.00 0.00 H new ATOM 0 HB1 ALA A 81 3.521 -2.381 7.629 1.00 0.00 H new ATOM 0 HB2 ALA A 81 5.291 -2.246 7.762 1.00 0.00 H new ATOM 0 HB3 ALA A 81 4.296 -0.779 7.605 1.00 0.00 H new ATOM 1215 N CYS A 82 2.367 -2.233 4.674 1.00 0.00 N ATOM 1216 CA CYS A 82 1.132 -1.794 4.020 1.00 0.00 C ATOM 1217 C CYS A 82 -0.086 -2.432 4.664 1.00 0.00 C ATOM 1218 O CYS A 82 -0.123 -3.645 4.875 1.00 0.00 O ATOM 1219 CB CYS A 82 1.127 -2.136 2.540 1.00 0.00 C ATOM 1220 SG CYS A 82 0.166 -0.960 1.538 1.00 0.00 S ATOM 0 H CYS A 82 2.471 -3.245 4.752 1.00 0.00 H new ATOM 0 HA CYS A 82 1.089 -0.711 4.139 1.00 0.00 H new ATOM 0 HB2 CYS A 82 2.154 -2.160 2.175 1.00 0.00 H new ATOM 0 HB3 CYS A 82 0.718 -3.137 2.406 1.00 0.00 H new ATOM 1225 N HIS A 83 -1.078 -1.614 4.978 1.00 0.00 N ATOM 1226 CA HIS A 83 -2.295 -2.113 5.604 1.00 0.00 C ATOM 1227 C HIS A 83 -3.529 -1.381 5.095 1.00 0.00 C ATOM 1228 O HIS A 83 -3.674 -0.176 5.296 1.00 0.00 O ATOM 1229 CB HIS A 83 -2.203 -1.998 7.124 1.00 0.00 C ATOM 1230 CG HIS A 83 -0.941 -2.581 7.651 1.00 0.00 C ATOM 1231 ND1 HIS A 83 0.319 -2.444 7.206 1.00 0.00 N flip ATOM 1232 CD2 HIS A 83 -0.879 -3.433 8.733 1.00 0.00 C flip ATOM 1233 CE1 HIS A 83 1.127 -3.207 8.010 1.00 0.00 C flip ATOM 1234 NE2 HIS A 83 0.377 -3.794 8.927 1.00 0.00 N flip ATOM 0 H HIS A 83 -1.067 -0.608 4.812 1.00 0.00 H new ATOM 0 HA HIS A 83 -2.395 -3.164 5.333 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -2.266 -0.949 7.413 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -3.054 -2.505 7.578 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -1.722 -3.754 9.327 1.00 0.00 H new ATOM 0 HE1 HIS A 83 2.197 -3.311 7.911 1.00 0.00 H new ATOM 0 HE2 HIS A 83 0.711 -4.420 9.660 1.00 0.00 H new