USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 343 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 46 THR OG1 : rot -77:sc= 0.374 USER MOD Set 1.2: A 49 GLN : amide:sc= -1.03 K(o=-0.65,f=-4.9!) USER MOD Single : A 13 GLN : amide:sc= -6.56! C(o=-6.6!,f=-10!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -1.5 X(o=-1.5,f=-1.7!) USER MOD Single : A 21 TYR OH : rot 81:sc= -1.07 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : +bothHN:sc= -8.83! C(o=-8.8!,f=-20!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 148:sc= -1.69 (180deg=-1.85) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 CYS SG : rot 62:sc= -1.03 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.188 X(o=-0.19,f=-0.15) USER MOD Single : A 56 ASN :FLIP amide:sc= -0.3 F(o=-1.5,f=-0.3) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 6.860 -1.875 -2.864 1.00 15.00 N ATOM 187 CA GLN A 13 5.932 -2.767 -3.549 1.00 15.00 C ATOM 188 C GLN A 13 4.657 -2.044 -3.981 1.00 15.00 C ATOM 189 O GLN A 13 3.639 -2.682 -4.248 1.00 15.00 O ATOM 190 CB GLN A 13 5.582 -3.957 -2.654 1.00 15.00 C ATOM 191 CG GLN A 13 6.631 -5.059 -2.674 1.00 15.00 C ATOM 192 CD GLN A 13 6.896 -5.590 -4.071 1.00 15.00 C ATOM 193 OE1 GLN A 13 6.325 -6.600 -4.482 1.00 15.00 O ATOM 194 NE2 GLN A 13 7.767 -4.909 -4.810 1.00 15.00 N ATOM 0 HA GLN A 13 6.430 -3.125 -4.450 1.00 15.00 H new ATOM 0 HB2 GLN A 13 5.454 -3.606 -1.630 1.00 15.00 H new ATOM 0 HB3 GLN A 13 4.625 -4.371 -2.971 1.00 15.00 H new ATOM 0 HG2 GLN A 13 7.561 -4.678 -2.252 1.00 15.00 H new ATOM 0 HG3 GLN A 13 6.303 -5.878 -2.034 1.00 15.00 H new ATOM 0 HE21 GLN A 13 8.218 -4.077 -4.430 1.00 15.00 H new ATOM 0 HE22 GLN A 13 7.984 -5.219 -5.757 1.00 15.00 H new ATOM 203 N ALA A 14 4.708 -0.716 -4.055 1.00 15.00 N ATOM 204 CA ALA A 14 3.544 0.064 -4.464 1.00 15.00 C ATOM 205 C ALA A 14 3.063 -0.376 -5.842 1.00 15.00 C ATOM 206 O ALA A 14 1.919 -0.794 -6.009 1.00 15.00 O ATOM 207 CB ALA A 14 3.876 1.549 -4.458 1.00 15.00 C ATOM 0 H ALA A 14 5.536 -0.162 -3.839 1.00 15.00 H new ATOM 0 HA ALA A 14 2.739 -0.112 -3.751 1.00 15.00 H new ATOM 0 HB1 ALA A 14 2.999 2.119 -4.765 1.00 15.00 H new ATOM 0 HB2 ALA A 14 4.172 1.852 -3.454 1.00 15.00 H new ATOM 0 HB3 ALA A 14 4.695 1.742 -5.151 1.00 15.00 H new ATOM 213 N THR A 15 3.950 -0.306 -6.828 1.00 15.00 N ATOM 214 CA THR A 15 3.615 -0.730 -8.183 1.00 15.00 C ATOM 215 C THR A 15 3.100 -2.165 -8.157 1.00 15.00 C ATOM 216 O THR A 15 2.313 -2.573 -9.012 1.00 15.00 O ATOM 217 CB THR A 15 4.851 -0.623 -9.081 1.00 15.00 C ATOM 218 OG1 THR A 15 5.018 0.703 -9.549 1.00 15.00 O ATOM 219 CG2 THR A 15 4.816 -1.536 -10.290 1.00 15.00 C ATOM 0 H THR A 15 4.903 0.039 -6.716 1.00 15.00 H new ATOM 0 HA THR A 15 2.835 -0.082 -8.584 1.00 15.00 H new ATOM 0 HB THR A 15 5.683 -0.931 -8.448 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.814 0.751 -10.119 1.00 15.00 H new ATOM 0 HG21 THR A 15 5.726 -1.401 -10.875 1.00 15.00 H new ATOM 0 HG22 THR A 15 4.747 -2.573 -9.961 1.00 15.00 H new ATOM 0 HG23 THR A 15 3.950 -1.292 -10.905 1.00 15.00 H new ATOM 227 N GLU A 16 3.529 -2.914 -7.146 1.00 15.00 N ATOM 228 CA GLU A 16 3.091 -4.290 -6.978 1.00 15.00 C ATOM 229 C GLU A 16 1.712 -4.279 -6.351 1.00 15.00 C ATOM 230 O GLU A 16 0.861 -5.108 -6.662 1.00 15.00 O ATOM 231 CB GLU A 16 4.073 -5.071 -6.104 1.00 15.00 C ATOM 232 CG GLU A 16 5.229 -5.673 -6.885 1.00 15.00 C ATOM 233 CD GLU A 16 5.199 -7.189 -6.898 1.00 15.00 C ATOM 234 OE1 GLU A 16 4.671 -7.781 -5.933 1.00 15.00 O ATOM 235 OE2 GLU A 16 5.704 -7.785 -7.872 1.00 15.00 O ATOM 0 H GLU A 16 4.180 -2.588 -6.432 1.00 15.00 H new ATOM 0 HA GLU A 16 3.054 -4.784 -7.949 1.00 15.00 H new ATOM 0 HB2 GLU A 16 4.470 -4.408 -5.335 1.00 15.00 H new ATOM 0 HB3 GLU A 16 3.536 -5.869 -5.591 1.00 15.00 H new ATOM 0 HG2 GLU A 16 5.201 -5.304 -7.910 1.00 15.00 H new ATOM 0 HG3 GLU A 16 6.170 -5.336 -6.451 1.00 15.00 H new ATOM 242 N ILE A 17 1.496 -3.288 -5.496 1.00 15.00 N ATOM 243 CA ILE A 17 0.220 -3.093 -4.842 1.00 15.00 C ATOM 244 C ILE A 17 -0.813 -2.743 -5.901 1.00 15.00 C ATOM 245 O ILE A 17 -1.848 -3.394 -6.034 1.00 15.00 O ATOM 246 CB ILE A 17 0.318 -1.938 -3.819 1.00 15.00 C ATOM 247 CG1 ILE A 17 0.976 -2.395 -2.511 1.00 15.00 C ATOM 248 CG2 ILE A 17 -1.053 -1.336 -3.544 1.00 15.00 C ATOM 249 CD1 ILE A 17 0.759 -3.853 -2.185 1.00 15.00 C ATOM 0 H ILE A 17 2.204 -2.600 -5.240 1.00 15.00 H new ATOM 0 HA ILE A 17 -0.067 -4.003 -4.316 1.00 15.00 H new ATOM 0 HB ILE A 17 0.952 -1.168 -4.259 1.00 15.00 H new ATOM 0 HG12 ILE A 17 2.047 -2.203 -2.570 1.00 15.00 H new ATOM 0 HG13 ILE A 17 0.588 -1.790 -1.692 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -0.956 -0.526 -2.821 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.472 -0.947 -4.472 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -1.714 -2.104 -3.142 1.00 15.00 H new ATOM 0 HD11 ILE A 17 1.256 -4.094 -1.245 1.00 15.00 H new ATOM 0 HD12 ILE A 17 -0.309 -4.050 -2.091 1.00 15.00 H new ATOM 0 HD13 ILE A 17 1.173 -4.470 -2.983 1.00 15.00 H new ATOM 261 N LEU A 18 -0.484 -1.712 -6.664 1.00 15.00 N ATOM 262 CA LEU A 18 -1.323 -1.238 -7.749 1.00 15.00 C ATOM 263 C LEU A 18 -1.634 -2.379 -8.704 1.00 15.00 C ATOM 264 O LEU A 18 -2.793 -2.656 -9.013 1.00 15.00 O ATOM 265 CB LEU A 18 -0.577 -0.143 -8.492 1.00 15.00 C ATOM 266 CG LEU A 18 -0.157 1.048 -7.629 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.615 2.062 -8.457 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.376 1.695 -6.984 1.00 15.00 C ATOM 0 H LEU A 18 0.378 -1.179 -6.546 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.260 -0.852 -7.348 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.314 -0.575 -8.948 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.207 0.219 -9.304 1.00 15.00 H new ATOM 0 HG LEU A 18 0.498 0.686 -6.837 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.905 2.902 -7.826 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.508 1.592 -8.868 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.014 2.421 -9.272 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.059 2.541 -6.374 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.057 2.043 -7.761 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -1.886 0.965 -6.356 1.00 15.00 H new ATOM 280 N ASN A 19 -0.578 -3.045 -9.151 1.00 15.00 N ATOM 281 CA ASN A 19 -0.713 -4.174 -10.056 1.00 15.00 C ATOM 282 C ASN A 19 -1.511 -5.271 -9.377 1.00 15.00 C ATOM 283 O ASN A 19 -2.598 -5.626 -9.826 1.00 15.00 O ATOM 284 CB ASN A 19 0.664 -4.699 -10.472 1.00 15.00 C ATOM 285 CG ASN A 19 0.573 -5.896 -11.398 1.00 15.00 C ATOM 286 OD1 ASN A 19 0.238 -5.762 -12.575 1.00 15.00 O ATOM 287 ND2 ASN A 19 0.874 -7.077 -10.870 1.00 15.00 N ATOM 0 H ASN A 19 0.385 -2.820 -8.899 1.00 15.00 H new ATOM 0 HA ASN A 19 -1.237 -3.849 -10.955 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.219 -3.902 -10.967 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.229 -4.975 -9.581 1.00 15.00 H new ATOM 0 HD21 ASN A 19 0.832 -7.918 -11.445 1.00 15.00 H new ATOM 0 HD22 ASN A 19 1.147 -7.143 -9.889 1.00 15.00 H new ATOM 294 N GLU A 20 -0.978 -5.785 -8.268 1.00 15.00 N ATOM 295 CA GLU A 20 -1.662 -6.825 -7.511 1.00 15.00 C ATOM 296 C GLU A 20 -3.123 -6.450 -7.316 1.00 15.00 C ATOM 297 O GLU A 20 -3.987 -7.316 -7.233 1.00 15.00 O ATOM 298 CB GLU A 20 -0.992 -7.042 -6.153 1.00 15.00 C ATOM 299 CG GLU A 20 0.319 -7.808 -6.236 1.00 15.00 C ATOM 300 CD GLU A 20 1.013 -7.921 -4.892 1.00 15.00 C ATOM 301 OE1 GLU A 20 0.466 -8.600 -3.997 1.00 15.00 O ATOM 302 OE2 GLU A 20 2.103 -7.334 -4.736 1.00 15.00 O ATOM 0 H GLU A 20 -0.080 -5.498 -7.879 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.602 -7.756 -8.075 1.00 15.00 H new ATOM 0 HB2 GLU A 20 -0.808 -6.073 -5.689 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -1.678 -7.582 -5.501 1.00 15.00 H new ATOM 0 HG2 GLU A 20 0.128 -8.807 -6.627 1.00 15.00 H new ATOM 0 HG3 GLU A 20 0.983 -7.310 -6.943 1.00 15.00 H new ATOM 309 N TYR A 21 -3.393 -5.148 -7.265 1.00 15.00 N ATOM 310 CA TYR A 21 -4.759 -4.667 -7.104 1.00 15.00 C ATOM 311 C TYR A 21 -5.514 -4.788 -8.424 1.00 15.00 C ATOM 312 O TYR A 21 -6.365 -5.659 -8.590 1.00 15.00 O ATOM 313 CB TYR A 21 -4.750 -3.214 -6.623 1.00 15.00 C ATOM 314 CG TYR A 21 -6.124 -2.647 -6.349 1.00 15.00 C ATOM 315 CD1 TYR A 21 -7.027 -3.323 -5.540 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.518 -1.433 -6.902 1.00 15.00 C ATOM 317 CE1 TYR A 21 -8.285 -2.807 -5.289 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.775 -0.911 -6.655 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.653 -1.602 -5.849 1.00 15.00 C ATOM 320 OH TYR A 21 -9.904 -1.086 -5.600 1.00 15.00 O ATOM 0 H TYR A 21 -2.689 -4.413 -7.332 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.266 -5.277 -6.356 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -4.153 -3.147 -5.714 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -4.257 -2.597 -7.374 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -6.742 -4.267 -5.100 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.832 -0.889 -7.534 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -8.976 -3.345 -4.657 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -8.066 0.033 -7.092 1.00 15.00 H new ATOM 0 HH TYR A 21 -9.906 -0.640 -4.728 1.00 15.00 H new ATOM 330 N PHE A 22 -5.176 -3.920 -9.365 1.00 15.00 N ATOM 331 CA PHE A 22 -5.799 -3.910 -10.687 1.00 15.00 C ATOM 332 C PHE A 22 -5.874 -5.315 -11.286 1.00 15.00 C ATOM 333 O PHE A 22 -6.821 -5.651 -11.996 1.00 15.00 O ATOM 334 CB PHE A 22 -4.994 -2.984 -11.600 1.00 15.00 C ATOM 335 CG PHE A 22 -5.299 -3.123 -13.065 1.00 15.00 C ATOM 336 CD1 PHE A 22 -6.448 -2.567 -13.607 1.00 15.00 C ATOM 337 CD2 PHE A 22 -4.426 -3.801 -13.900 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.722 -2.688 -14.957 1.00 15.00 C ATOM 339 CE2 PHE A 22 -4.696 -3.925 -15.252 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.845 -3.368 -15.779 1.00 15.00 C ATOM 0 H PHE A 22 -4.463 -3.202 -9.238 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.822 -3.547 -10.592 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -5.178 -1.952 -11.301 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.932 -3.176 -11.444 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -7.136 -2.034 -12.968 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -3.526 -4.237 -13.492 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -7.620 -2.251 -15.368 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -4.009 -4.457 -15.894 1.00 15.00 H new ATOM 0 HZ PHE A 22 -6.057 -3.464 -16.834 1.00 15.00 H new ATOM 350 N TYR A 23 -4.855 -6.116 -11.010 1.00 15.00 N ATOM 351 CA TYR A 23 -4.778 -7.478 -11.534 1.00 15.00 C ATOM 352 C TYR A 23 -5.644 -8.470 -10.741 1.00 15.00 C ATOM 353 O TYR A 23 -6.541 -9.102 -11.297 1.00 15.00 O ATOM 354 CB TYR A 23 -3.324 -7.952 -11.516 1.00 15.00 C ATOM 355 CG TYR A 23 -2.724 -8.141 -12.891 1.00 15.00 C ATOM 356 CD1 TYR A 23 -2.856 -9.346 -13.568 1.00 15.00 C ATOM 357 CD2 TYR A 23 -2.021 -7.115 -13.506 1.00 15.00 C ATOM 358 CE1 TYR A 23 -2.302 -9.522 -14.822 1.00 15.00 C ATOM 359 CE2 TYR A 23 -1.466 -7.281 -14.759 1.00 15.00 C ATOM 360 CZ TYR A 23 -1.608 -8.487 -15.414 1.00 15.00 C ATOM 361 OH TYR A 23 -1.054 -8.657 -16.661 1.00 15.00 O ATOM 0 H TYR A 23 -4.065 -5.847 -10.424 1.00 15.00 H new ATOM 0 HA TYR A 23 -5.163 -7.451 -12.553 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.723 -7.229 -10.964 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.266 -8.895 -10.972 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -3.400 -10.158 -13.108 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -1.906 -6.170 -12.996 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -2.412 -10.465 -15.336 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -0.924 -6.471 -15.224 1.00 15.00 H new ATOM 0 HH TYR A 23 -0.601 -7.832 -16.933 1.00 15.00 H new ATOM 371 N SER A 24 -5.357 -8.605 -9.441 1.00 15.00 N ATOM 372 CA SER A 24 -6.081 -9.509 -8.547 1.00 15.00 C ATOM 373 C SER A 24 -7.552 -9.514 -8.868 1.00 15.00 C ATOM 374 O SER A 24 -8.241 -10.528 -8.758 1.00 15.00 O ATOM 375 CB SER A 24 -5.874 -9.112 -7.087 1.00 15.00 C ATOM 376 OG SER A 24 -6.745 -9.832 -6.232 1.00 15.00 O ATOM 0 H SER A 24 -4.611 -8.086 -8.979 1.00 15.00 H new ATOM 0 HA SER A 24 -5.683 -10.513 -8.698 1.00 15.00 H new ATOM 0 HB2 SER A 24 -4.840 -9.301 -6.799 1.00 15.00 H new ATOM 0 HB3 SER A 24 -6.047 -8.042 -6.970 1.00 15.00 H new ATOM 0 HG SER A 24 -6.591 -9.560 -5.303 1.00 15.00 H new ATOM 382 N HIS A 25 -8.019 -8.338 -9.224 1.00 15.00 N ATOM 383 CA HIS A 25 -9.404 -8.127 -9.524 1.00 15.00 C ATOM 384 C HIS A 25 -9.579 -7.594 -10.939 1.00 15.00 C ATOM 385 O HIS A 25 -10.415 -6.728 -11.201 1.00 15.00 O ATOM 386 CB HIS A 25 -9.959 -7.172 -8.492 1.00 15.00 C ATOM 387 CG HIS A 25 -9.381 -5.806 -8.561 1.00 15.00 C ATOM 388 ND1 HIS A 25 -9.547 -4.992 -9.650 1.00 15.00 N ATOM 389 CD2 HIS A 25 -8.641 -5.104 -7.671 1.00 15.00 C ATOM 390 CE1 HIS A 25 -8.940 -3.850 -9.436 1.00 15.00 C ATOM 391 NE2 HIS A 25 -8.382 -3.883 -8.242 1.00 15.00 N ATOM 0 H HIS A 25 -7.441 -7.502 -9.312 1.00 15.00 H new ATOM 0 HA HIS A 25 -9.951 -9.069 -9.482 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -11.040 -7.105 -8.618 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -9.779 -7.582 -7.498 1.00 15.00 H new ATOM 0 HD1 HIS A 25 -10.063 -5.236 -10.496 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -8.316 -5.440 -6.697 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -8.903 -3.019 -10.125 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -7.847 -3.127 -7.814 1.00 15.00 H new ATOM 400 N LEU A 26 -8.776 -8.132 -11.842 1.00 15.00 N ATOM 401 CA LEU A 26 -8.801 -7.745 -13.242 1.00 15.00 C ATOM 402 C LEU A 26 -10.168 -8.014 -13.872 1.00 15.00 C ATOM 403 O LEU A 26 -10.544 -7.371 -14.852 1.00 15.00 O ATOM 404 CB LEU A 26 -7.704 -8.504 -13.987 1.00 15.00 C ATOM 405 CG LEU A 26 -7.894 -8.631 -15.495 1.00 15.00 C ATOM 406 CD1 LEU A 26 -7.950 -7.256 -16.141 1.00 15.00 C ATOM 407 CD2 LEU A 26 -6.771 -9.467 -16.085 1.00 15.00 C ATOM 0 H LEU A 26 -8.087 -8.851 -11.624 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.620 -6.673 -13.315 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -6.752 -8.006 -13.800 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -7.629 -9.505 -13.563 1.00 15.00 H new ATOM 0 HG LEU A 26 -8.841 -9.132 -15.696 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -8.086 -7.365 -17.217 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -8.785 -6.692 -15.725 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -7.019 -6.724 -15.945 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -6.911 -9.555 -17.162 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -5.814 -8.987 -15.881 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -6.782 -10.460 -15.635 1.00 15.00 H new ATOM 419 N SER A 27 -10.909 -8.965 -13.307 1.00 15.00 N ATOM 420 CA SER A 27 -12.233 -9.306 -13.822 1.00 15.00 C ATOM 421 C SER A 27 -13.106 -8.058 -13.944 1.00 15.00 C ATOM 422 O SER A 27 -14.037 -8.013 -14.748 1.00 15.00 O ATOM 423 CB SER A 27 -12.910 -10.329 -12.909 1.00 15.00 C ATOM 424 OG SER A 27 -12.649 -11.653 -13.345 1.00 15.00 O ATOM 0 H SER A 27 -10.617 -9.511 -12.496 1.00 15.00 H new ATOM 0 HA SER A 27 -12.110 -9.741 -14.814 1.00 15.00 H new ATOM 0 HB2 SER A 27 -12.552 -10.202 -11.887 1.00 15.00 H new ATOM 0 HB3 SER A 27 -13.986 -10.153 -12.895 1.00 15.00 H new ATOM 0 HG SER A 27 -13.091 -12.288 -12.744 1.00 15.00 H new ATOM 430 N ASN A 28 -12.789 -7.049 -13.141 1.00 15.00 N ATOM 431 CA ASN A 28 -13.528 -5.793 -13.147 1.00 15.00 C ATOM 432 C ASN A 28 -12.853 -4.789 -12.217 1.00 15.00 C ATOM 433 O ASN A 28 -13.267 -4.614 -11.071 1.00 15.00 O ATOM 434 CB ASN A 28 -14.979 -6.023 -12.719 1.00 15.00 C ATOM 435 CG ASN A 28 -15.971 -5.471 -13.723 1.00 15.00 C ATOM 436 OD1 ASN A 28 -16.690 -6.223 -14.381 1.00 15.00 O ATOM 437 ND2 ASN A 28 -16.016 -4.149 -13.846 1.00 15.00 N ATOM 0 H ASN A 28 -12.019 -7.078 -12.473 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.529 -5.391 -14.160 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -15.152 -7.091 -12.591 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -15.148 -5.554 -11.750 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -16.665 -3.720 -14.506 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -15.402 -3.563 -13.281 1.00 15.00 H new ATOM 444 N PRO A 29 -11.789 -4.125 -12.697 1.00 15.00 N ATOM 445 CA PRO A 29 -11.045 -3.151 -11.906 1.00 15.00 C ATOM 446 C PRO A 29 -11.770 -1.811 -11.792 1.00 15.00 C ATOM 447 O PRO A 29 -12.448 -1.556 -10.797 1.00 15.00 O ATOM 448 CB PRO A 29 -9.706 -3.001 -12.657 1.00 15.00 C ATOM 449 CG PRO A 29 -9.771 -3.937 -13.826 1.00 15.00 C ATOM 450 CD PRO A 29 -11.219 -4.276 -14.037 1.00 15.00 C ATOM 0 HA PRO A 29 -10.919 -3.482 -10.875 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -9.560 -1.973 -12.990 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.866 -3.248 -12.007 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -9.350 -3.471 -14.717 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -9.188 -4.838 -13.632 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.691 -3.605 -14.755 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -11.345 -5.289 -14.418 1.00 15.00 H new ATOM 458 N TYR A 30 -11.629 -0.961 -12.812 1.00 15.00 N ATOM 459 CA TYR A 30 -12.271 0.353 -12.823 1.00 15.00 C ATOM 460 C TYR A 30 -12.327 0.967 -11.422 1.00 15.00 C ATOM 461 O TYR A 30 -13.382 1.416 -10.974 1.00 15.00 O ATOM 462 CB TYR A 30 -13.681 0.235 -13.404 1.00 15.00 C ATOM 463 CG TYR A 30 -13.721 0.193 -14.919 1.00 15.00 C ATOM 464 CD1 TYR A 30 -12.570 -0.043 -15.666 1.00 15.00 C ATOM 465 CD2 TYR A 30 -14.915 0.387 -15.603 1.00 15.00 C ATOM 466 CE1 TYR A 30 -12.611 -0.085 -17.046 1.00 15.00 C ATOM 467 CE2 TYR A 30 -14.963 0.346 -16.983 1.00 15.00 C ATOM 468 CZ TYR A 30 -13.808 0.110 -17.699 1.00 15.00 C ATOM 469 OH TYR A 30 -13.853 0.070 -19.074 1.00 15.00 O ATOM 0 H TYR A 30 -11.073 -1.162 -13.643 1.00 15.00 H new ATOM 0 HA TYR A 30 -11.672 1.015 -13.449 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -14.150 -0.668 -13.013 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -14.277 1.079 -13.058 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -11.629 -0.196 -15.158 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -15.821 0.573 -15.046 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -11.709 -0.270 -17.610 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -15.900 0.498 -17.498 1.00 15.00 H new ATOM 0 HH TYR A 30 -14.772 0.226 -19.376 1.00 15.00 H new ATOM 479 N PRO A 31 -11.186 0.993 -10.709 1.00 15.00 N ATOM 480 CA PRO A 31 -11.111 1.552 -9.356 1.00 15.00 C ATOM 481 C PRO A 31 -11.557 3.008 -9.307 1.00 15.00 C ATOM 482 O PRO A 31 -10.839 3.903 -9.752 1.00 15.00 O ATOM 483 CB PRO A 31 -9.626 1.436 -8.987 1.00 15.00 C ATOM 484 CG PRO A 31 -8.913 1.203 -10.275 1.00 15.00 C ATOM 485 CD PRO A 31 -9.883 0.483 -11.163 1.00 15.00 C ATOM 0 HA PRO A 31 -11.771 1.024 -8.668 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -9.270 2.344 -8.500 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -9.458 0.614 -8.291 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -8.600 2.146 -10.723 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -8.012 0.609 -10.120 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.707 0.704 -12.216 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -9.810 -0.598 -11.048 1.00 15.00 H new ATOM 493 N SER A 32 -12.747 3.239 -8.761 1.00 15.00 N ATOM 494 CA SER A 32 -13.288 4.590 -8.654 1.00 15.00 C ATOM 495 C SER A 32 -12.303 5.513 -7.945 1.00 15.00 C ATOM 496 O SER A 32 -11.221 5.088 -7.541 1.00 15.00 O ATOM 497 CB SER A 32 -14.620 4.570 -7.900 1.00 15.00 C ATOM 498 OG SER A 32 -15.550 5.466 -8.484 1.00 15.00 O ATOM 0 H SER A 32 -13.354 2.510 -8.386 1.00 15.00 H new ATOM 0 HA SER A 32 -13.455 4.970 -9.662 1.00 15.00 H new ATOM 0 HB2 SER A 32 -15.030 3.560 -7.906 1.00 15.00 H new ATOM 0 HB3 SER A 32 -14.455 4.841 -6.857 1.00 15.00 H new ATOM 0 HG SER A 32 -16.393 5.433 -7.985 1.00 15.00 H new ATOM 504 N GLU A 33 -12.684 6.776 -7.798 1.00 15.00 N ATOM 505 CA GLU A 33 -11.830 7.757 -7.137 1.00 15.00 C ATOM 506 C GLU A 33 -11.431 7.284 -5.741 1.00 15.00 C ATOM 507 O GLU A 33 -10.414 7.715 -5.200 1.00 15.00 O ATOM 508 CB GLU A 33 -12.542 9.109 -7.047 1.00 15.00 C ATOM 509 CG GLU A 33 -13.985 9.008 -6.578 1.00 15.00 C ATOM 510 CD GLU A 33 -14.954 9.701 -7.516 1.00 15.00 C ATOM 511 OE1 GLU A 33 -15.427 9.048 -8.470 1.00 15.00 O ATOM 512 OE2 GLU A 33 -15.241 10.896 -7.296 1.00 15.00 O ATOM 0 H GLU A 33 -13.576 7.145 -8.126 1.00 15.00 H new ATOM 0 HA GLU A 33 -10.925 7.870 -7.733 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -11.991 9.755 -6.364 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -12.520 9.588 -8.026 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -14.261 7.957 -6.488 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -14.071 9.446 -5.584 1.00 15.00 H new ATOM 519 N GLU A 34 -12.238 6.399 -5.165 1.00 15.00 N ATOM 520 CA GLU A 34 -11.969 5.870 -3.832 1.00 15.00 C ATOM 521 C GLU A 34 -10.769 4.924 -3.842 1.00 15.00 C ATOM 522 O GLU A 34 -9.776 5.161 -3.155 1.00 15.00 O ATOM 523 CB GLU A 34 -13.202 5.141 -3.294 1.00 15.00 C ATOM 524 CG GLU A 34 -13.275 5.107 -1.776 1.00 15.00 C ATOM 525 CD GLU A 34 -13.274 3.695 -1.223 1.00 15.00 C ATOM 526 OE1 GLU A 34 -12.178 3.114 -1.080 1.00 15.00 O ATOM 527 OE2 GLU A 34 -14.370 3.171 -0.932 1.00 15.00 O ATOM 0 H GLU A 34 -13.084 6.033 -5.601 1.00 15.00 H new ATOM 0 HA GLU A 34 -11.734 6.711 -3.180 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -14.098 5.626 -3.682 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -13.203 4.119 -3.672 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -12.428 5.655 -1.363 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -14.178 5.621 -1.448 1.00 15.00 H new ATOM 534 N ALA A 35 -10.872 3.851 -4.621 1.00 15.00 N ATOM 535 CA ALA A 35 -9.799 2.866 -4.719 1.00 15.00 C ATOM 536 C ALA A 35 -8.472 3.528 -5.072 1.00 15.00 C ATOM 537 O ALA A 35 -7.435 3.209 -4.493 1.00 15.00 O ATOM 538 CB ALA A 35 -10.152 1.803 -5.748 1.00 15.00 C ATOM 0 H ALA A 35 -11.689 3.641 -5.195 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.687 2.391 -3.744 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.343 1.075 -5.811 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -11.072 1.299 -5.450 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.294 2.272 -6.722 1.00 15.00 H new ATOM 544 N LYS A 36 -8.514 4.457 -6.020 1.00 15.00 N ATOM 545 CA LYS A 36 -7.316 5.168 -6.443 1.00 15.00 C ATOM 546 C LYS A 36 -6.777 6.007 -5.290 1.00 15.00 C ATOM 547 O LYS A 36 -5.617 5.871 -4.900 1.00 15.00 O ATOM 548 CB LYS A 36 -7.631 6.035 -7.675 1.00 15.00 C ATOM 549 CG LYS A 36 -6.912 7.376 -7.713 1.00 15.00 C ATOM 550 CD LYS A 36 -7.735 8.466 -7.041 1.00 15.00 C ATOM 551 CE LYS A 36 -8.051 9.602 -8.001 1.00 15.00 C ATOM 552 NZ LYS A 36 -8.178 10.907 -7.295 1.00 15.00 N ATOM 0 H LYS A 36 -9.365 4.735 -6.509 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.544 4.452 -6.725 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -7.371 5.474 -8.573 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -8.706 6.214 -7.711 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -5.947 7.287 -7.215 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -6.712 7.654 -8.748 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -8.664 8.040 -6.663 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -7.190 8.856 -6.182 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -7.265 9.671 -8.753 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -8.979 9.383 -8.529 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -7.857 11.673 -7.921 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -9.172 11.066 -7.035 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -7.593 10.895 -6.435 1.00 15.00 H new ATOM 566 N GLU A 37 -7.630 6.861 -4.736 1.00 15.00 N ATOM 567 CA GLU A 37 -7.238 7.702 -3.614 1.00 15.00 C ATOM 568 C GLU A 37 -6.745 6.840 -2.458 1.00 15.00 C ATOM 569 O GLU A 37 -5.757 7.167 -1.804 1.00 15.00 O ATOM 570 CB GLU A 37 -8.416 8.563 -3.156 1.00 15.00 C ATOM 571 CG GLU A 37 -8.477 9.923 -3.832 1.00 15.00 C ATOM 572 CD GLU A 37 -8.858 11.033 -2.871 1.00 15.00 C ATOM 573 OE1 GLU A 37 -8.559 10.904 -1.666 1.00 15.00 O ATOM 574 OE2 GLU A 37 -9.456 12.031 -3.326 1.00 15.00 O ATOM 0 H GLU A 37 -8.594 6.988 -5.045 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.430 8.357 -3.939 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.345 8.027 -3.353 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -8.353 8.706 -2.077 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -7.507 10.148 -4.276 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -9.200 9.888 -4.647 1.00 15.00 H new ATOM 581 N GLU A 38 -7.440 5.729 -2.222 1.00 15.00 N ATOM 582 CA GLU A 38 -7.076 4.806 -1.152 1.00 15.00 C ATOM 583 C GLU A 38 -5.627 4.358 -1.297 1.00 15.00 C ATOM 584 O GLU A 38 -4.804 4.592 -0.412 1.00 15.00 O ATOM 585 CB GLU A 38 -8.004 3.590 -1.161 1.00 15.00 C ATOM 586 CG GLU A 38 -9.158 3.698 -0.178 1.00 15.00 C ATOM 587 CD GLU A 38 -9.272 2.484 0.724 1.00 15.00 C ATOM 588 OE1 GLU A 38 -8.748 1.414 0.349 1.00 15.00 O ATOM 589 OE2 GLU A 38 -9.884 2.604 1.807 1.00 15.00 O ATOM 0 H GLU A 38 -8.260 5.447 -2.759 1.00 15.00 H new ATOM 0 HA GLU A 38 -7.184 5.327 -0.200 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.405 3.457 -2.166 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -7.422 2.698 -0.929 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -9.026 4.590 0.435 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -10.090 3.825 -0.730 1.00 15.00 H new ATOM 596 N LEU A 39 -5.316 3.720 -2.422 1.00 15.00 N ATOM 597 CA LEU A 39 -3.960 3.252 -2.679 1.00 15.00 C ATOM 598 C LEU A 39 -2.980 4.413 -2.615 1.00 15.00 C ATOM 599 O LEU A 39 -1.876 4.285 -2.085 1.00 15.00 O ATOM 600 CB LEU A 39 -3.874 2.587 -4.052 1.00 15.00 C ATOM 601 CG LEU A 39 -4.880 1.459 -4.288 1.00 15.00 C ATOM 602 CD1 LEU A 39 -4.963 1.118 -5.767 1.00 15.00 C ATOM 603 CD2 LEU A 39 -4.498 0.230 -3.476 1.00 15.00 C ATOM 0 H LEU A 39 -5.983 3.516 -3.167 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.701 2.521 -1.913 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -4.019 3.349 -4.818 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -2.868 2.190 -4.184 1.00 15.00 H new ATOM 0 HG LEU A 39 -5.863 1.798 -3.960 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -5.684 0.314 -5.915 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.281 1.998 -6.326 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -3.984 0.798 -6.122 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -5.223 -0.564 -3.655 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -3.507 -0.110 -3.775 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -4.490 0.482 -2.416 1.00 15.00 H new ATOM 615 N ALA A 40 -3.397 5.549 -3.166 1.00 15.00 N ATOM 616 CA ALA A 40 -2.566 6.744 -3.184 1.00 15.00 C ATOM 617 C ALA A 40 -1.979 7.043 -1.803 1.00 15.00 C ATOM 618 O ALA A 40 -0.790 7.334 -1.675 1.00 15.00 O ATOM 619 CB ALA A 40 -3.369 7.935 -3.683 1.00 15.00 C ATOM 0 H ALA A 40 -4.309 5.665 -3.607 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.735 6.561 -3.865 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -2.736 8.822 -3.692 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -3.727 7.735 -4.693 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.220 8.103 -3.023 1.00 15.00 H new ATOM 625 N LYS A 41 -2.821 6.975 -0.774 1.00 15.00 N ATOM 626 CA LYS A 41 -2.383 7.244 0.593 1.00 15.00 C ATOM 627 C LYS A 41 -1.400 6.183 1.079 1.00 15.00 C ATOM 628 O LYS A 41 -0.373 6.504 1.678 1.00 15.00 O ATOM 629 CB LYS A 41 -3.584 7.309 1.542 1.00 15.00 C ATOM 630 CG LYS A 41 -4.758 8.110 1.001 1.00 15.00 C ATOM 631 CD LYS A 41 -4.311 9.433 0.396 1.00 15.00 C ATOM 632 CE LYS A 41 -3.661 10.332 1.436 1.00 15.00 C ATOM 633 NZ LYS A 41 -4.384 11.626 1.580 1.00 15.00 N ATOM 0 H LYS A 41 -3.809 6.736 -0.861 1.00 15.00 H new ATOM 0 HA LYS A 41 -1.876 8.209 0.591 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -3.919 6.294 1.758 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.264 7.747 2.487 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.280 7.523 0.245 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -5.469 8.300 1.805 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -3.606 9.244 -0.414 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -5.170 9.943 -0.041 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -3.640 9.819 2.397 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -2.626 10.524 1.154 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -3.910 12.210 2.298 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -4.382 12.128 0.669 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -5.365 11.445 1.874 1.00 15.00 H new ATOM 647 N LYS A 42 -1.722 4.917 0.823 1.00 15.00 N ATOM 648 CA LYS A 42 -0.868 3.806 1.240 1.00 15.00 C ATOM 649 C LYS A 42 0.597 4.072 0.901 1.00 15.00 C ATOM 650 O LYS A 42 1.472 3.976 1.762 1.00 15.00 O ATOM 651 CB LYS A 42 -1.325 2.512 0.566 1.00 15.00 C ATOM 652 CG LYS A 42 -2.083 1.578 1.495 1.00 15.00 C ATOM 653 CD LYS A 42 -3.390 1.116 0.872 1.00 15.00 C ATOM 654 CE LYS A 42 -4.415 0.750 1.934 1.00 15.00 C ATOM 655 NZ LYS A 42 -5.696 1.486 1.745 1.00 15.00 N ATOM 0 H LYS A 42 -2.568 4.634 0.329 1.00 15.00 H new ATOM 0 HA LYS A 42 -0.955 3.706 2.322 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -1.960 2.760 -0.284 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -0.453 1.990 0.171 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -1.463 0.712 1.728 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -2.287 2.086 2.437 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -3.790 1.905 0.236 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -3.204 0.254 0.232 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -4.604 -0.323 1.902 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -4.010 0.973 2.921 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -6.368 1.209 2.488 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -5.520 2.509 1.801 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -6.095 1.254 0.813 1.00 15.00 H new ATOM 669 N CYS A 43 0.854 4.397 -0.360 1.00 15.00 N ATOM 670 CA CYS A 43 2.212 4.666 -0.819 1.00 15.00 C ATOM 671 C CYS A 43 2.629 6.104 -0.515 1.00 15.00 C ATOM 672 O CYS A 43 3.802 6.457 -0.649 1.00 15.00 O ATOM 673 CB CYS A 43 2.327 4.401 -2.324 1.00 15.00 C ATOM 674 SG CYS A 43 1.309 3.027 -2.920 1.00 15.00 S ATOM 0 H CYS A 43 0.140 4.481 -1.084 1.00 15.00 H new ATOM 0 HA CYS A 43 2.882 3.995 -0.281 1.00 15.00 H new ATOM 0 HB2 CYS A 43 2.046 5.306 -2.863 1.00 15.00 H new ATOM 0 HB3 CYS A 43 3.370 4.197 -2.566 1.00 15.00 H new ATOM 0 HG CYS A 43 0.055 3.290 -2.702 1.00 15.00 H new ATOM 680 N GLY A 44 1.670 6.935 -0.110 1.00 15.00 N ATOM 681 CA GLY A 44 1.975 8.322 0.196 1.00 15.00 C ATOM 682 C GLY A 44 2.614 9.035 -0.978 1.00 15.00 C ATOM 683 O GLY A 44 3.585 9.772 -0.817 1.00 15.00 O ATOM 0 H GLY A 44 0.692 6.673 0.011 1.00 15.00 H new ATOM 0 HA2 GLY A 44 1.059 8.840 0.480 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.645 8.365 1.055 1.00 15.00 H new ATOM 687 N ILE A 45 2.069 8.799 -2.166 1.00 15.00 N ATOM 688 CA ILE A 45 2.584 9.402 -3.385 1.00 15.00 C ATOM 689 C ILE A 45 1.672 10.531 -3.872 1.00 15.00 C ATOM 690 O ILE A 45 1.446 11.513 -3.165 1.00 15.00 O ATOM 691 CB ILE A 45 2.772 8.319 -4.476 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.527 7.428 -4.577 1.00 15.00 C ATOM 693 CG2 ILE A 45 3.994 7.473 -4.166 1.00 15.00 C ATOM 694 CD1 ILE A 45 1.634 6.362 -5.644 1.00 15.00 C ATOM 0 H ILE A 45 1.264 8.189 -2.309 1.00 15.00 H new ATOM 0 HA ILE A 45 3.557 9.844 -3.169 1.00 15.00 H new ATOM 0 HB ILE A 45 2.917 8.818 -5.434 1.00 15.00 H new ATOM 0 HG12 ILE A 45 1.353 6.950 -3.613 1.00 15.00 H new ATOM 0 HG13 ILE A 45 0.658 8.053 -4.785 1.00 15.00 H new ATOM 0 HG21 ILE A 45 4.117 6.715 -4.939 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.879 8.109 -4.137 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.864 6.987 -3.199 1.00 15.00 H new ATOM 0 HD11 ILE A 45 0.719 5.770 -5.660 1.00 15.00 H new ATOM 0 HD12 ILE A 45 1.778 6.833 -6.616 1.00 15.00 H new ATOM 0 HD13 ILE A 45 2.483 5.713 -5.426 1.00 15.00 H new ATOM 706 N THR A 46 1.143 10.364 -5.063 1.00 15.00 N ATOM 707 CA THR A 46 0.242 11.306 -5.674 1.00 15.00 C ATOM 708 C THR A 46 -0.656 10.511 -6.571 1.00 15.00 C ATOM 709 O THR A 46 -0.200 9.633 -7.297 1.00 15.00 O ATOM 710 CB THR A 46 0.972 12.375 -6.476 1.00 15.00 C ATOM 711 OG1 THR A 46 1.808 11.788 -7.458 1.00 15.00 O ATOM 712 CG2 THR A 46 1.827 13.290 -5.626 1.00 15.00 C ATOM 0 H THR A 46 1.334 9.548 -5.645 1.00 15.00 H new ATOM 0 HA THR A 46 -0.315 11.838 -4.902 1.00 15.00 H new ATOM 0 HB THR A 46 0.185 12.971 -6.937 1.00 15.00 H new ATOM 0 HG1 THR A 46 2.624 11.451 -7.033 1.00 15.00 H new ATOM 0 HG21 THR A 46 2.317 14.026 -6.263 1.00 15.00 H new ATOM 0 HG22 THR A 46 1.199 13.802 -4.897 1.00 15.00 H new ATOM 0 HG23 THR A 46 2.582 12.702 -5.104 1.00 15.00 H new ATOM 720 N VAL A 47 -1.925 10.768 -6.484 1.00 15.00 N ATOM 721 CA VAL A 47 -2.874 10.030 -7.239 1.00 15.00 C ATOM 722 C VAL A 47 -2.505 9.878 -8.687 1.00 15.00 C ATOM 723 O VAL A 47 -2.784 8.848 -9.275 1.00 15.00 O ATOM 724 CB VAL A 47 -4.252 10.629 -7.057 1.00 15.00 C ATOM 725 CG1 VAL A 47 -5.031 10.689 -8.350 1.00 15.00 C ATOM 726 CG2 VAL A 47 -4.915 9.784 -6.033 1.00 15.00 C ATOM 0 H VAL A 47 -2.325 11.493 -5.889 1.00 15.00 H new ATOM 0 HA VAL A 47 -2.879 9.012 -6.849 1.00 15.00 H new ATOM 0 HB VAL A 47 -4.194 11.669 -6.736 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -6.012 11.127 -8.164 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -4.491 11.302 -9.072 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -5.153 9.682 -8.748 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -5.922 10.159 -5.848 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -4.971 8.756 -6.390 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.340 9.816 -5.107 1.00 15.00 H new ATOM 736 N SER A 48 -1.858 10.857 -9.268 1.00 15.00 N ATOM 737 CA SER A 48 -1.471 10.710 -10.659 1.00 15.00 C ATOM 738 C SER A 48 -0.615 9.458 -10.803 1.00 15.00 C ATOM 739 O SER A 48 -0.686 8.766 -11.816 1.00 15.00 O ATOM 740 CB SER A 48 -0.734 11.947 -11.173 1.00 15.00 C ATOM 741 OG SER A 48 -1.643 12.910 -11.679 1.00 15.00 O ATOM 0 H SER A 48 -1.593 11.736 -8.824 1.00 15.00 H new ATOM 0 HA SER A 48 -2.369 10.608 -11.269 1.00 15.00 H new ATOM 0 HB2 SER A 48 -0.147 12.386 -10.366 1.00 15.00 H new ATOM 0 HB3 SER A 48 -0.033 11.657 -11.956 1.00 15.00 H new ATOM 0 HG SER A 48 -1.147 13.692 -12.000 1.00 15.00 H new ATOM 747 N GLN A 49 0.140 9.125 -9.751 1.00 15.00 N ATOM 748 CA GLN A 49 0.931 7.901 -9.763 1.00 15.00 C ATOM 749 C GLN A 49 -0.044 6.747 -9.937 1.00 15.00 C ATOM 750 O GLN A 49 0.197 5.805 -10.692 1.00 15.00 O ATOM 751 CB GLN A 49 1.735 7.739 -8.465 1.00 15.00 C ATOM 752 CG GLN A 49 3.179 8.200 -8.578 1.00 15.00 C ATOM 753 CD GLN A 49 3.306 9.709 -8.671 1.00 15.00 C ATOM 754 OE1 GLN A 49 3.799 10.358 -7.748 1.00 15.00 O ATOM 755 NE2 GLN A 49 2.865 10.275 -9.788 1.00 15.00 N ATOM 0 H GLN A 49 0.217 9.678 -8.897 1.00 15.00 H new ATOM 0 HA GLN A 49 1.657 7.928 -10.576 1.00 15.00 H new ATOM 0 HB2 GLN A 49 1.244 8.303 -7.672 1.00 15.00 H new ATOM 0 HB3 GLN A 49 1.720 6.691 -8.167 1.00 15.00 H new ATOM 0 HG2 GLN A 49 3.738 7.845 -7.712 1.00 15.00 H new ATOM 0 HG3 GLN A 49 3.633 7.746 -9.459 1.00 15.00 H new ATOM 0 HE21 GLN A 49 2.463 9.699 -10.528 1.00 15.00 H new ATOM 0 HE22 GLN A 49 2.928 11.286 -9.907 1.00 15.00 H new ATOM 764 N VAL A 50 -1.184 6.889 -9.264 1.00 15.00 N ATOM 765 CA VAL A 50 -2.273 5.940 -9.349 1.00 15.00 C ATOM 766 C VAL A 50 -3.122 6.306 -10.564 1.00 15.00 C ATOM 767 O VAL A 50 -3.241 5.531 -11.510 1.00 15.00 O ATOM 768 CB VAL A 50 -3.140 5.986 -8.071 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.349 5.070 -8.187 1.00 15.00 C ATOM 770 CG2 VAL A 50 -2.305 5.626 -6.849 1.00 15.00 C ATOM 0 H VAL A 50 -1.372 7.675 -8.642 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.875 4.930 -9.447 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.509 7.005 -7.952 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.937 5.126 -7.271 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.962 5.382 -9.032 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -4.015 4.044 -8.341 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.931 5.663 -5.957 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.901 4.620 -6.968 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.485 6.336 -6.747 1.00 15.00 H new ATOM 780 N SER A 51 -3.682 7.520 -10.537 1.00 15.00 N ATOM 781 CA SER A 51 -4.496 8.034 -11.633 1.00 15.00 C ATOM 782 C SER A 51 -3.954 7.601 -12.996 1.00 15.00 C ATOM 783 O SER A 51 -4.707 7.152 -13.861 1.00 15.00 O ATOM 784 CB SER A 51 -4.561 9.560 -11.568 1.00 15.00 C ATOM 785 OG SER A 51 -5.884 10.023 -11.780 1.00 15.00 O ATOM 0 H SER A 51 -3.582 8.168 -9.756 1.00 15.00 H new ATOM 0 HA SER A 51 -5.497 7.617 -11.521 1.00 15.00 H new ATOM 0 HB2 SER A 51 -4.204 9.901 -10.596 1.00 15.00 H new ATOM 0 HB3 SER A 51 -3.898 9.988 -12.320 1.00 15.00 H new ATOM 0 HG SER A 51 -5.900 11.002 -11.732 1.00 15.00 H new ATOM 791 N ASN A 52 -2.647 7.750 -13.182 1.00 15.00 N ATOM 792 CA ASN A 52 -2.004 7.387 -14.445 1.00 15.00 C ATOM 793 C ASN A 52 -1.821 5.874 -14.595 1.00 15.00 C ATOM 794 O ASN A 52 -2.073 5.316 -15.663 1.00 15.00 O ATOM 795 CB ASN A 52 -0.645 8.080 -14.579 1.00 15.00 C ATOM 796 CG ASN A 52 -0.777 9.560 -14.878 1.00 15.00 C ATOM 797 OD1 ASN A 52 -0.434 10.017 -15.969 1.00 15.00 O ATOM 798 ND2 ASN A 52 -1.274 10.321 -13.910 1.00 15.00 N ATOM 0 H ASN A 52 -2.010 8.119 -12.476 1.00 15.00 H new ATOM 0 HA ASN A 52 -2.669 7.724 -15.240 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -0.080 7.948 -13.656 1.00 15.00 H new ATOM 0 HB3 ASN A 52 -0.073 7.601 -15.374 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -1.384 11.325 -14.056 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -1.546 9.902 -13.021 1.00 15.00 H new ATOM 805 N TRP A 53 -1.355 5.219 -13.533 1.00 15.00 N ATOM 806 CA TRP A 53 -1.111 3.776 -13.566 1.00 15.00 C ATOM 807 C TRP A 53 -2.295 3.007 -14.134 1.00 15.00 C ATOM 808 O TRP A 53 -2.147 2.217 -15.067 1.00 15.00 O ATOM 809 CB TRP A 53 -0.810 3.248 -12.166 1.00 15.00 C ATOM 810 CG TRP A 53 -0.309 1.837 -12.170 1.00 15.00 C ATOM 811 CD1 TRP A 53 0.986 1.421 -12.047 1.00 15.00 C ATOM 812 CD2 TRP A 53 -1.099 0.653 -12.310 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.047 0.048 -12.104 1.00 15.00 N ATOM 814 CE2 TRP A 53 -0.222 -0.445 -12.264 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.467 0.417 -12.468 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.671 -1.760 -12.373 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.910 -0.885 -12.576 1.00 15.00 C ATOM 818 CH2 TRP A 53 -2.013 -1.960 -12.527 1.00 15.00 C ATOM 0 H TRP A 53 -1.139 5.662 -12.640 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.251 3.621 -14.218 1.00 15.00 H new ATOM 0 HB2 TRP A 53 -0.067 3.890 -11.693 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.714 3.305 -11.560 1.00 15.00 H new ATOM 0 HD1 TRP A 53 1.837 2.074 -11.923 1.00 15.00 H new ATOM 0 HE1 TRP A 53 1.897 -0.512 -12.038 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -3.166 1.240 -12.505 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.018 -2.591 -12.337 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.965 -1.079 -12.700 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -2.391 -2.968 -12.613 1.00 15.00 H new ATOM 829 N PHE A 54 -3.462 3.224 -13.550 1.00 15.00 N ATOM 830 CA PHE A 54 -4.666 2.530 -13.980 1.00 15.00 C ATOM 831 C PHE A 54 -5.099 3.008 -15.356 1.00 15.00 C ATOM 832 O PHE A 54 -5.636 2.239 -16.152 1.00 15.00 O ATOM 833 CB PHE A 54 -5.778 2.711 -12.949 1.00 15.00 C ATOM 834 CG PHE A 54 -5.379 2.207 -11.594 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.477 2.918 -10.824 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.880 1.016 -11.101 1.00 15.00 C ATOM 837 CE1 PHE A 54 -4.081 2.460 -9.589 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.488 0.546 -9.861 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.585 1.269 -9.103 1.00 15.00 C ATOM 0 H PHE A 54 -3.602 3.875 -12.777 1.00 15.00 H new ATOM 0 HA PHE A 54 -4.449 1.465 -14.056 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -6.039 3.767 -12.880 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.671 2.183 -13.283 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -4.077 3.849 -11.199 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.584 0.447 -11.690 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -3.378 3.030 -9.000 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -5.887 -0.385 -9.485 1.00 15.00 H new ATOM 0 HZ PHE A 54 -4.275 0.904 -8.135 1.00 15.00 H new ATOM 849 N GLY A 55 -4.832 4.274 -15.640 1.00 15.00 N ATOM 850 CA GLY A 55 -5.169 4.821 -16.939 1.00 15.00 C ATOM 851 C GLY A 55 -4.172 4.387 -17.999 1.00 15.00 C ATOM 852 O GLY A 55 -4.363 4.642 -19.188 1.00 15.00 O ATOM 0 H GLY A 55 -4.390 4.931 -14.997 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -6.170 4.496 -17.224 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -5.191 5.909 -16.882 1.00 15.00 H new ATOM 856 N ASN A 56 -3.106 3.717 -17.558 1.00 15.00 N ATOM 857 CA ASN A 56 -2.073 3.225 -18.448 1.00 15.00 C ATOM 858 C ASN A 56 -2.323 1.763 -18.779 1.00 15.00 C ATOM 859 O ASN A 56 -2.411 1.395 -19.940 1.00 15.00 O ATOM 860 CB ASN A 56 -0.694 3.398 -17.806 1.00 15.00 C ATOM 861 CG ASN A 56 0.415 2.763 -18.623 1.00 15.00 C ATOM 862 OD1 ASN A 56 0.525 1.443 -18.542 1.00 15.00 O flip ATOM 863 ND2 ASN A 56 1.163 3.451 -19.317 1.00 15.00 N flip ATOM 0 H ASN A 56 -2.942 3.504 -16.574 1.00 15.00 H new ATOM 0 HA ASN A 56 -2.100 3.802 -19.372 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -0.486 4.461 -17.682 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -0.704 2.957 -16.809 1.00 15.00 H new ATOM 0 HD21 ASN A 56 1.041 4.463 -19.349 1.00 15.00 H new ATOM 0 HD22 ASN A 56 1.905 3.009 -19.860 1.00 15.00 H new ATOM 870 N LYS A 57 -2.453 0.934 -17.743 1.00 15.00 N ATOM 871 CA LYS A 57 -2.706 -0.490 -17.925 1.00 15.00 C ATOM 872 C LYS A 57 -3.918 -0.715 -18.811 1.00 15.00 C ATOM 873 O LYS A 57 -4.061 -1.775 -19.422 1.00 15.00 O ATOM 874 CB LYS A 57 -2.889 -1.163 -16.568 1.00 15.00 C ATOM 875 CG LYS A 57 -2.163 -2.492 -16.444 1.00 15.00 C ATOM 876 CD LYS A 57 -0.654 -2.299 -16.403 1.00 15.00 C ATOM 877 CE LYS A 57 0.001 -2.737 -17.703 1.00 15.00 C ATOM 878 NZ LYS A 57 1.296 -2.041 -17.937 1.00 15.00 N ATOM 0 H LYS A 57 -2.387 1.228 -16.768 1.00 15.00 H new ATOM 0 HA LYS A 57 -1.846 -0.938 -18.422 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -2.533 -0.490 -15.788 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -3.953 -1.322 -16.391 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -2.490 -3.004 -15.539 1.00 15.00 H new ATOM 0 HG3 LYS A 57 -2.427 -3.132 -17.286 1.00 15.00 H new ATOM 0 HD2 LYS A 57 -0.426 -1.250 -16.215 1.00 15.00 H new ATOM 0 HD3 LYS A 57 -0.236 -2.870 -15.574 1.00 15.00 H new ATOM 0 HE2 LYS A 57 0.167 -3.814 -17.680 1.00 15.00 H new ATOM 0 HE3 LYS A 57 -0.674 -2.536 -18.535 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 1.709 -2.368 -18.834 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 1.135 -1.015 -17.984 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 1.950 -2.253 -17.157 1.00 15.00 H new