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 107:sc= -2 USER MOD Set 1.2: A 48 SER OG : rot 180:sc= 0.0217 USER MOD Set 1.3: A 49 GLN : amide:sc= -4.32 K(o=-6.3,f=-9.3!) USER MOD Single : A 13 GLN : amide:sc= -4.91! C(o=-4.9!,f=-5!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -2.75 X(o=-2.7,f=-2.4!) USER MOD Single : A 21 TYR OH : rot 30:sc= 0 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= -11.7! C(o=-12!,f=-22!) USER MOD Single : A 27 SER OG : rot 180:sc= 0.0133 USER MOD Single : A 28 ASN : amide:sc= -0.0283 K(o=-0.028,f=-0.82) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0296 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00286) USER MOD Single : A 43 CYS SG : rot -130:sc= -0.6 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.0486 X(o=-0.049,f=0) USER MOD Single : A 56 ASN :FLIP amide:sc= -0.388 F(o=-1.3,f=-0.39) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 7.279 -1.253 -3.588 1.00 15.00 N ATOM 187 CA GLN A 13 6.111 -2.077 -3.287 1.00 15.00 C ATOM 188 C GLN A 13 4.792 -1.401 -3.665 1.00 15.00 C ATOM 189 O GLN A 13 3.724 -1.865 -3.271 1.00 15.00 O ATOM 190 CB GLN A 13 6.104 -2.460 -1.807 1.00 15.00 C ATOM 191 CG GLN A 13 7.013 -3.638 -1.486 1.00 15.00 C ATOM 192 CD GLN A 13 6.654 -4.887 -2.270 1.00 15.00 C ATOM 193 OE1 GLN A 13 5.953 -5.767 -1.768 1.00 15.00 O ATOM 194 NE2 GLN A 13 7.135 -4.974 -3.506 1.00 15.00 N ATOM 0 HA GLN A 13 6.191 -2.975 -3.899 1.00 15.00 H new ATOM 0 HB2 GLN A 13 6.414 -1.599 -1.215 1.00 15.00 H new ATOM 0 HB3 GLN A 13 5.085 -2.704 -1.507 1.00 15.00 H new ATOM 0 HG2 GLN A 13 8.046 -3.364 -1.701 1.00 15.00 H new ATOM 0 HG3 GLN A 13 6.956 -3.855 -0.419 1.00 15.00 H new ATOM 0 HE21 GLN A 13 7.712 -4.222 -3.883 1.00 15.00 H new ATOM 0 HE22 GLN A 13 6.927 -5.793 -4.078 1.00 15.00 H new ATOM 203 N ALA A 14 4.855 -0.327 -4.443 1.00 15.00 N ATOM 204 CA ALA A 14 3.641 0.360 -4.870 1.00 15.00 C ATOM 205 C ALA A 14 3.068 -0.320 -6.104 1.00 15.00 C ATOM 206 O ALA A 14 1.884 -0.649 -6.159 1.00 15.00 O ATOM 207 CB ALA A 14 3.923 1.829 -5.156 1.00 15.00 C ATOM 0 H ALA A 14 5.723 0.084 -4.788 1.00 15.00 H new ATOM 0 HA ALA A 14 2.910 0.307 -4.064 1.00 15.00 H new ATOM 0 HB1 ALA A 14 3.003 2.321 -5.473 1.00 15.00 H new ATOM 0 HB2 ALA A 14 4.299 2.310 -4.253 1.00 15.00 H new ATOM 0 HB3 ALA A 14 4.668 1.909 -5.947 1.00 15.00 H new ATOM 213 N THR A 15 3.930 -0.545 -7.083 1.00 15.00 N ATOM 214 CA THR A 15 3.545 -1.207 -8.321 1.00 15.00 C ATOM 215 C THR A 15 2.955 -2.579 -8.022 1.00 15.00 C ATOM 216 O THR A 15 2.115 -3.082 -8.767 1.00 15.00 O ATOM 217 CB THR A 15 4.779 -1.345 -9.217 1.00 15.00 C ATOM 218 OG1 THR A 15 4.849 -0.280 -10.147 1.00 15.00 O ATOM 219 CG2 THR A 15 4.842 -2.644 -9.998 1.00 15.00 C ATOM 0 H THR A 15 4.913 -0.275 -7.043 1.00 15.00 H new ATOM 0 HA THR A 15 2.788 -0.613 -8.833 1.00 15.00 H new ATOM 0 HB THR A 15 5.622 -1.329 -8.526 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.646 -0.387 -10.708 1.00 15.00 H new ATOM 0 HG21 THR A 15 5.747 -2.659 -10.606 1.00 15.00 H new ATOM 0 HG22 THR A 15 4.856 -3.485 -9.305 1.00 15.00 H new ATOM 0 HG23 THR A 15 3.968 -2.722 -10.645 1.00 15.00 H new ATOM 227 N GLU A 16 3.394 -3.171 -6.919 1.00 15.00 N ATOM 228 CA GLU A 16 2.898 -4.479 -6.516 1.00 15.00 C ATOM 229 C GLU A 16 1.526 -4.317 -5.886 1.00 15.00 C ATOM 230 O GLU A 16 0.656 -5.173 -6.023 1.00 15.00 O ATOM 231 CB GLU A 16 3.875 -5.163 -5.550 1.00 15.00 C ATOM 232 CG GLU A 16 3.818 -4.637 -4.125 1.00 15.00 C ATOM 233 CD GLU A 16 3.286 -5.663 -3.144 1.00 15.00 C ATOM 234 OE1 GLU A 16 2.658 -6.645 -3.593 1.00 15.00 O ATOM 235 OE2 GLU A 16 3.498 -5.485 -1.926 1.00 15.00 O ATOM 0 H GLU A 16 4.089 -2.768 -6.291 1.00 15.00 H new ATOM 0 HA GLU A 16 2.814 -5.119 -7.394 1.00 15.00 H new ATOM 0 HB2 GLU A 16 3.667 -6.233 -5.538 1.00 15.00 H new ATOM 0 HB3 GLU A 16 4.889 -5.040 -5.930 1.00 15.00 H new ATOM 0 HG2 GLU A 16 4.817 -4.328 -3.816 1.00 15.00 H new ATOM 0 HG3 GLU A 16 3.186 -3.749 -4.095 1.00 15.00 H new ATOM 242 N ILE A 17 1.338 -3.182 -5.229 1.00 15.00 N ATOM 243 CA ILE A 17 0.077 -2.847 -4.605 1.00 15.00 C ATOM 244 C ILE A 17 -0.950 -2.571 -5.688 1.00 15.00 C ATOM 245 O ILE A 17 -2.084 -3.045 -5.639 1.00 15.00 O ATOM 246 CB ILE A 17 0.260 -1.599 -3.716 1.00 15.00 C ATOM 247 CG1 ILE A 17 0.849 -1.972 -2.349 1.00 15.00 C ATOM 248 CG2 ILE A 17 -1.052 -0.842 -3.549 1.00 15.00 C ATOM 249 CD1 ILE A 17 1.064 -3.455 -2.146 1.00 15.00 C ATOM 0 H ILE A 17 2.059 -2.470 -5.116 1.00 15.00 H new ATOM 0 HA ILE A 17 -0.265 -3.675 -3.984 1.00 15.00 H new ATOM 0 HB ILE A 17 0.967 -0.940 -4.220 1.00 15.00 H new ATOM 0 HG12 ILE A 17 1.803 -1.459 -2.225 1.00 15.00 H new ATOM 0 HG13 ILE A 17 0.185 -1.603 -1.568 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -0.890 0.032 -2.918 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.414 -0.522 -4.526 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -1.791 -1.494 -3.084 1.00 15.00 H new ATOM 0 HD11 ILE A 17 1.483 -3.630 -1.155 1.00 15.00 H new ATOM 0 HD12 ILE A 17 0.111 -3.976 -2.234 1.00 15.00 H new ATOM 0 HD13 ILE A 17 1.754 -3.830 -2.902 1.00 15.00 H new ATOM 261 N LEU A 18 -0.512 -1.813 -6.676 1.00 15.00 N ATOM 262 CA LEU A 18 -1.337 -1.460 -7.813 1.00 15.00 C ATOM 263 C LEU A 18 -1.611 -2.692 -8.656 1.00 15.00 C ATOM 264 O LEU A 18 -2.754 -2.982 -9.007 1.00 15.00 O ATOM 265 CB LEU A 18 -0.603 -0.425 -8.644 1.00 15.00 C ATOM 266 CG LEU A 18 -0.259 0.869 -7.902 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.537 1.806 -8.796 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.527 1.548 -7.400 1.00 15.00 C ATOM 0 H LEU A 18 0.430 -1.424 -6.711 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.287 -1.054 -7.466 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.320 -0.868 -9.019 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.213 -0.178 -9.513 1.00 15.00 H new ATOM 0 HG LEU A 18 0.359 0.618 -7.040 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.771 2.719 -8.249 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.463 1.319 -9.101 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.051 2.053 -9.680 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.264 2.466 -6.875 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.172 1.786 -8.246 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -2.053 0.879 -6.719 1.00 15.00 H new ATOM 280 N ASN A 19 -0.544 -3.425 -8.966 1.00 15.00 N ATOM 281 CA ASN A 19 -0.665 -4.639 -9.755 1.00 15.00 C ATOM 282 C ASN A 19 -1.492 -5.655 -8.989 1.00 15.00 C ATOM 283 O ASN A 19 -2.577 -6.037 -9.422 1.00 15.00 O ATOM 284 CB ASN A 19 0.711 -5.220 -10.087 1.00 15.00 C ATOM 285 CG ASN A 19 1.349 -4.548 -11.287 1.00 15.00 C ATOM 286 OD1 ASN A 19 1.893 -3.449 -11.182 1.00 15.00 O ATOM 287 ND2 ASN A 19 1.283 -5.208 -12.439 1.00 15.00 N ATOM 0 H ASN A 19 0.409 -3.197 -8.682 1.00 15.00 H new ATOM 0 HA ASN A 19 -1.160 -4.397 -10.695 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.366 -5.112 -9.223 1.00 15.00 H new ATOM 0 HB3 ASN A 19 0.614 -6.288 -10.281 1.00 15.00 H new ATOM 0 HD21 ASN A 19 1.693 -4.805 -13.282 1.00 15.00 H new ATOM 0 HD22 ASN A 19 0.822 -6.117 -12.480 1.00 15.00 H new ATOM 294 N GLU A 20 -0.991 -6.068 -7.826 1.00 15.00 N ATOM 295 CA GLU A 20 -1.711 -7.019 -6.993 1.00 15.00 C ATOM 296 C GLU A 20 -3.167 -6.591 -6.868 1.00 15.00 C ATOM 297 O GLU A 20 -4.060 -7.425 -6.743 1.00 15.00 O ATOM 298 CB GLU A 20 -1.074 -7.126 -5.607 1.00 15.00 C ATOM 299 CG GLU A 20 -1.655 -8.243 -4.757 1.00 15.00 C ATOM 300 CD GLU A 20 -0.607 -9.244 -4.309 1.00 15.00 C ATOM 301 OE1 GLU A 20 -0.161 -10.052 -5.150 1.00 15.00 O ATOM 302 OE2 GLU A 20 -0.233 -9.218 -3.118 1.00 15.00 O ATOM 0 H GLU A 20 -0.097 -5.760 -7.445 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.660 -8.000 -7.465 1.00 15.00 H new ATOM 0 HB2 GLU A 20 -0.002 -7.287 -5.720 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -1.201 -6.178 -5.084 1.00 15.00 H new ATOM 0 HG2 GLU A 20 -2.139 -7.813 -3.880 1.00 15.00 H new ATOM 0 HG3 GLU A 20 -2.428 -8.762 -5.325 1.00 15.00 H new ATOM 309 N TYR A 21 -3.400 -5.279 -6.924 1.00 15.00 N ATOM 310 CA TYR A 21 -4.758 -4.756 -6.839 1.00 15.00 C ATOM 311 C TYR A 21 -5.461 -4.870 -8.190 1.00 15.00 C ATOM 312 O TYR A 21 -6.270 -5.770 -8.404 1.00 15.00 O ATOM 313 CB TYR A 21 -4.751 -3.301 -6.366 1.00 15.00 C ATOM 314 CG TYR A 21 -6.135 -2.708 -6.218 1.00 15.00 C ATOM 315 CD1 TYR A 21 -7.146 -3.414 -5.578 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.431 -1.447 -6.720 1.00 15.00 C ATOM 317 CE1 TYR A 21 -8.413 -2.879 -5.442 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.697 -0.904 -6.586 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.684 -1.625 -5.948 1.00 15.00 C ATOM 320 OH TYR A 21 -9.944 -1.089 -5.813 1.00 15.00 O ATOM 0 H TYR A 21 -2.674 -4.570 -7.027 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.306 -5.352 -6.109 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -4.234 -3.241 -5.408 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -4.181 -2.700 -7.074 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -6.939 -4.397 -5.180 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.661 -0.881 -7.223 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -9.188 -3.441 -4.941 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.911 0.079 -6.979 1.00 15.00 H new ATOM 0 HH TYR A 21 -10.360 -1.433 -4.995 1.00 15.00 H new ATOM 330 N PHE A 22 -5.137 -3.955 -9.098 1.00 15.00 N ATOM 331 CA PHE A 22 -5.730 -3.934 -10.434 1.00 15.00 C ATOM 332 C PHE A 22 -5.804 -5.331 -11.044 1.00 15.00 C ATOM 333 O PHE A 22 -6.875 -5.799 -11.421 1.00 15.00 O ATOM 334 CB PHE A 22 -4.920 -3.007 -11.345 1.00 15.00 C ATOM 335 CG PHE A 22 -5.251 -3.139 -12.808 1.00 15.00 C ATOM 336 CD1 PHE A 22 -6.472 -2.703 -13.299 1.00 15.00 C ATOM 337 CD2 PHE A 22 -4.337 -3.696 -13.689 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.776 -2.820 -14.643 1.00 15.00 C ATOM 339 CE2 PHE A 22 -4.635 -3.815 -15.032 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.856 -3.377 -15.510 1.00 15.00 C ATOM 0 H PHE A 22 -4.460 -3.210 -8.932 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.750 -3.561 -10.341 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -5.088 -1.975 -11.037 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.859 -3.213 -11.204 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -7.194 -2.267 -12.624 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -3.382 -4.040 -13.321 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -7.730 -2.477 -15.014 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -3.914 -4.250 -15.709 1.00 15.00 H new ATOM 0 HZ PHE A 22 -6.090 -3.470 -16.560 1.00 15.00 H new ATOM 350 N TYR A 23 -4.652 -5.976 -11.157 1.00 15.00 N ATOM 351 CA TYR A 23 -4.566 -7.308 -11.743 1.00 15.00 C ATOM 352 C TYR A 23 -5.510 -8.305 -11.066 1.00 15.00 C ATOM 353 O TYR A 23 -6.420 -8.838 -11.700 1.00 15.00 O ATOM 354 CB TYR A 23 -3.127 -7.814 -11.657 1.00 15.00 C ATOM 355 CG TYR A 23 -2.489 -8.060 -13.004 1.00 15.00 C ATOM 356 CD1 TYR A 23 -1.915 -7.015 -13.715 1.00 15.00 C ATOM 357 CD2 TYR A 23 -2.458 -9.331 -13.563 1.00 15.00 C ATOM 358 CE1 TYR A 23 -1.327 -7.227 -14.945 1.00 15.00 C ATOM 359 CE2 TYR A 23 -1.871 -9.552 -14.795 1.00 15.00 C ATOM 360 CZ TYR A 23 -1.307 -8.497 -15.482 1.00 15.00 C ATOM 361 OH TYR A 23 -0.722 -8.712 -16.708 1.00 15.00 O ATOM 0 H TYR A 23 -3.757 -5.596 -10.848 1.00 15.00 H new ATOM 0 HA TYR A 23 -4.874 -7.228 -12.785 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.528 -7.087 -11.108 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.110 -8.740 -11.082 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -1.929 -6.019 -13.298 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -2.899 -10.159 -13.027 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.885 -6.403 -15.484 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -1.854 -10.546 -15.218 1.00 15.00 H new ATOM 0 HH TYR A 23 -0.792 -9.661 -16.942 1.00 15.00 H new ATOM 371 N SER A 24 -5.289 -8.544 -9.771 1.00 15.00 N ATOM 372 CA SER A 24 -6.106 -9.458 -8.979 1.00 15.00 C ATOM 373 C SER A 24 -7.560 -9.348 -9.361 1.00 15.00 C ATOM 374 O SER A 24 -8.330 -10.302 -9.259 1.00 15.00 O ATOM 375 CB SER A 24 -5.939 -9.168 -7.487 1.00 15.00 C ATOM 376 OG SER A 24 -6.859 -9.922 -6.715 1.00 15.00 O ATOM 0 H SER A 24 -4.534 -8.106 -9.243 1.00 15.00 H new ATOM 0 HA SER A 24 -5.768 -10.474 -9.184 1.00 15.00 H new ATOM 0 HB2 SER A 24 -4.921 -9.405 -7.179 1.00 15.00 H new ATOM 0 HB3 SER A 24 -6.089 -8.105 -7.301 1.00 15.00 H new ATOM 0 HG SER A 24 -6.731 -9.720 -5.765 1.00 15.00 H new ATOM 382 N HIS A 25 -7.929 -8.143 -9.750 1.00 15.00 N ATOM 383 CA HIS A 25 -9.286 -7.842 -10.093 1.00 15.00 C ATOM 384 C HIS A 25 -9.392 -7.106 -11.428 1.00 15.00 C ATOM 385 O HIS A 25 -10.264 -6.257 -11.615 1.00 15.00 O ATOM 386 CB HIS A 25 -9.863 -7.026 -8.953 1.00 15.00 C ATOM 387 CG HIS A 25 -9.348 -5.629 -8.878 1.00 15.00 C ATOM 388 ND1 HIS A 25 -9.577 -4.704 -9.865 1.00 15.00 N ATOM 389 CD2 HIS A 25 -8.620 -4.995 -7.927 1.00 15.00 C ATOM 390 CE1 HIS A 25 -9.017 -3.564 -9.533 1.00 15.00 C ATOM 391 NE2 HIS A 25 -8.431 -3.709 -8.362 1.00 15.00 N ATOM 0 H HIS A 25 -7.290 -7.353 -9.834 1.00 15.00 H new ATOM 0 HA HIS A 25 -9.853 -8.763 -10.227 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -10.948 -6.996 -9.055 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -9.645 -7.532 -8.013 1.00 15.00 H new ATOM 0 HD1 HIS A 25 -10.101 -4.875 -10.723 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -8.258 -5.421 -7.003 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -9.034 -2.659 -10.121 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -7.920 -2.983 -7.861 1.00 15.00 H new ATOM 400 N LEU A 26 -8.507 -7.445 -12.357 1.00 15.00 N ATOM 401 CA LEU A 26 -8.503 -6.821 -13.676 1.00 15.00 C ATOM 402 C LEU A 26 -9.791 -7.121 -14.437 1.00 15.00 C ATOM 403 O LEU A 26 -10.126 -6.437 -15.403 1.00 15.00 O ATOM 404 CB LEU A 26 -7.287 -7.290 -14.478 1.00 15.00 C ATOM 405 CG LEU A 26 -7.398 -8.686 -15.100 1.00 15.00 C ATOM 406 CD1 LEU A 26 -6.833 -8.682 -16.510 1.00 15.00 C ATOM 407 CD2 LEU A 26 -6.673 -9.710 -14.242 1.00 15.00 C ATOM 0 H LEU A 26 -7.782 -8.149 -12.222 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.442 -5.741 -13.538 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -7.102 -6.571 -15.276 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -6.415 -7.272 -13.824 1.00 15.00 H new ATOM 0 HG LEU A 26 -8.452 -8.960 -15.148 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -6.919 -9.680 -16.939 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -7.391 -7.974 -17.123 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -5.784 -8.389 -16.481 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -6.762 -10.696 -14.699 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -5.620 -9.440 -14.165 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -7.116 -9.730 -13.246 1.00 15.00 H new ATOM 419 N SER A 27 -10.508 -8.150 -13.998 1.00 15.00 N ATOM 420 CA SER A 27 -11.759 -8.535 -14.638 1.00 15.00 C ATOM 421 C SER A 27 -12.797 -7.425 -14.501 1.00 15.00 C ATOM 422 O SER A 27 -13.635 -7.229 -15.381 1.00 15.00 O ATOM 423 CB SER A 27 -12.294 -9.830 -14.024 1.00 15.00 C ATOM 424 OG SER A 27 -12.203 -9.800 -12.610 1.00 15.00 O ATOM 0 H SER A 27 -10.244 -8.731 -13.203 1.00 15.00 H new ATOM 0 HA SER A 27 -11.564 -8.700 -15.698 1.00 15.00 H new ATOM 0 HB2 SER A 27 -13.332 -9.975 -14.322 1.00 15.00 H new ATOM 0 HB3 SER A 27 -11.730 -10.679 -14.410 1.00 15.00 H new ATOM 0 HG SER A 27 -12.553 -10.638 -12.242 1.00 15.00 H new ATOM 430 N ASN A 28 -12.728 -6.699 -13.390 1.00 15.00 N ATOM 431 CA ASN A 28 -13.652 -5.601 -13.125 1.00 15.00 C ATOM 432 C ASN A 28 -13.025 -4.605 -12.152 1.00 15.00 C ATOM 433 O ASN A 28 -13.464 -4.479 -11.009 1.00 15.00 O ATOM 434 CB ASN A 28 -14.966 -6.137 -12.555 1.00 15.00 C ATOM 435 CG ASN A 28 -16.160 -5.297 -12.964 1.00 15.00 C ATOM 436 OD1 ASN A 28 -16.013 -4.142 -13.363 1.00 15.00 O ATOM 437 ND2 ASN A 28 -17.351 -5.875 -12.865 1.00 15.00 N ATOM 0 H ASN A 28 -12.038 -6.852 -12.655 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.861 -5.090 -14.065 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -15.114 -7.163 -12.893 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -14.902 -6.166 -11.467 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -18.192 -5.359 -13.125 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -17.426 -6.835 -12.529 1.00 15.00 H new ATOM 444 N PRO A 29 -11.974 -3.894 -12.593 1.00 15.00 N ATOM 445 CA PRO A 29 -11.274 -2.922 -11.759 1.00 15.00 C ATOM 446 C PRO A 29 -11.970 -1.561 -11.712 1.00 15.00 C ATOM 447 O PRO A 29 -12.842 -1.339 -10.872 1.00 15.00 O ATOM 448 CB PRO A 29 -9.900 -2.831 -12.427 1.00 15.00 C ATOM 449 CG PRO A 29 -10.146 -3.132 -13.870 1.00 15.00 C ATOM 450 CD PRO A 29 -11.379 -4.000 -13.937 1.00 15.00 C ATOM 0 HA PRO A 29 -11.234 -3.225 -10.713 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -9.465 -1.840 -12.300 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -9.201 -3.544 -11.989 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -10.291 -2.212 -14.436 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -9.290 -3.644 -14.308 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -12.069 -3.652 -14.706 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -11.126 -5.032 -14.179 1.00 15.00 H new ATOM 458 N TYR A 30 -11.585 -0.649 -12.606 1.00 15.00 N ATOM 459 CA TYR A 30 -12.177 0.680 -12.644 1.00 15.00 C ATOM 460 C TYR A 30 -12.250 1.281 -11.241 1.00 15.00 C ATOM 461 O TYR A 30 -13.314 1.701 -10.786 1.00 15.00 O ATOM 462 CB TYR A 30 -13.564 0.606 -13.273 1.00 15.00 C ATOM 463 CG TYR A 30 -13.539 0.653 -14.785 1.00 15.00 C ATOM 464 CD1 TYR A 30 -12.554 -0.016 -15.502 1.00 15.00 C ATOM 465 CD2 TYR A 30 -14.497 1.366 -15.496 1.00 15.00 C ATOM 466 CE1 TYR A 30 -12.523 0.023 -16.882 1.00 15.00 C ATOM 467 CE2 TYR A 30 -14.472 1.410 -16.878 1.00 15.00 C ATOM 468 CZ TYR A 30 -13.484 0.737 -17.565 1.00 15.00 C ATOM 469 OH TYR A 30 -13.456 0.779 -18.940 1.00 15.00 O ATOM 0 H TYR A 30 -10.866 -0.811 -13.311 1.00 15.00 H new ATOM 0 HA TYR A 30 -11.547 1.330 -13.252 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -14.052 -0.315 -12.953 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -14.169 1.433 -12.901 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -11.799 -0.576 -14.970 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -15.273 1.894 -14.961 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -11.750 -0.503 -17.423 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -15.223 1.969 -17.417 1.00 15.00 H new ATOM 0 HH TYR A 30 -14.203 1.323 -19.266 1.00 15.00 H new ATOM 479 N PRO A 31 -11.104 1.322 -10.536 1.00 15.00 N ATOM 480 CA PRO A 31 -11.019 1.865 -9.177 1.00 15.00 C ATOM 481 C PRO A 31 -11.599 3.270 -9.074 1.00 15.00 C ATOM 482 O PRO A 31 -11.052 4.222 -9.631 1.00 15.00 O ATOM 483 CB PRO A 31 -9.512 1.884 -8.877 1.00 15.00 C ATOM 484 CG PRO A 31 -8.839 1.655 -10.190 1.00 15.00 C ATOM 485 CD PRO A 31 -9.799 0.842 -11.007 1.00 15.00 C ATOM 0 HA PRO A 31 -11.595 1.266 -8.472 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -9.211 2.837 -8.443 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -9.245 1.108 -8.159 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -8.610 2.600 -10.682 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -7.894 1.128 -10.058 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.666 1.011 -12.076 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -9.674 -0.227 -10.835 1.00 15.00 H new ATOM 493 N SER A 32 -12.708 3.396 -8.353 1.00 15.00 N ATOM 494 CA SER A 32 -13.358 4.687 -8.173 1.00 15.00 C ATOM 495 C SER A 32 -12.440 5.650 -7.426 1.00 15.00 C ATOM 496 O SER A 32 -11.237 5.413 -7.315 1.00 15.00 O ATOM 497 CB SER A 32 -14.674 4.518 -7.410 1.00 15.00 C ATOM 498 OG SER A 32 -15.617 5.502 -7.797 1.00 15.00 O ATOM 0 H SER A 32 -13.175 2.619 -7.884 1.00 15.00 H new ATOM 0 HA SER A 32 -13.572 5.103 -9.157 1.00 15.00 H new ATOM 0 HB2 SER A 32 -15.082 3.525 -7.598 1.00 15.00 H new ATOM 0 HB3 SER A 32 -14.488 4.589 -6.338 1.00 15.00 H new ATOM 0 HG SER A 32 -16.450 5.372 -7.297 1.00 15.00 H new ATOM 504 N GLU A 33 -13.012 6.736 -6.917 1.00 15.00 N ATOM 505 CA GLU A 33 -12.239 7.730 -6.183 1.00 15.00 C ATOM 506 C GLU A 33 -11.725 7.159 -4.864 1.00 15.00 C ATOM 507 O GLU A 33 -10.686 7.580 -4.360 1.00 15.00 O ATOM 508 CB GLU A 33 -13.092 8.972 -5.916 1.00 15.00 C ATOM 509 CG GLU A 33 -14.440 8.663 -5.288 1.00 15.00 C ATOM 510 CD GLU A 33 -14.800 9.626 -4.173 1.00 15.00 C ATOM 511 OE1 GLU A 33 -13.973 9.804 -3.254 1.00 15.00 O ATOM 512 OE2 GLU A 33 -15.908 10.201 -4.219 1.00 15.00 O ATOM 0 H GLU A 33 -14.006 6.950 -6.999 1.00 15.00 H new ATOM 0 HA GLU A 33 -11.381 8.009 -6.794 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -12.541 9.646 -5.260 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -13.251 9.501 -6.855 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -15.212 8.699 -6.057 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -14.429 7.646 -4.895 1.00 15.00 H new ATOM 519 N GLU A 34 -12.463 6.203 -4.308 1.00 15.00 N ATOM 520 CA GLU A 34 -12.084 5.579 -3.044 1.00 15.00 C ATOM 521 C GLU A 34 -10.863 4.678 -3.212 1.00 15.00 C ATOM 522 O GLU A 34 -10.010 4.605 -2.326 1.00 15.00 O ATOM 523 CB GLU A 34 -13.255 4.767 -2.484 1.00 15.00 C ATOM 524 CG GLU A 34 -13.409 4.885 -0.977 1.00 15.00 C ATOM 525 CD GLU A 34 -14.601 5.731 -0.575 1.00 15.00 C ATOM 526 OE1 GLU A 34 -15.587 5.769 -1.342 1.00 15.00 O ATOM 527 OE2 GLU A 34 -14.550 6.356 0.504 1.00 15.00 O ATOM 0 H GLU A 34 -13.327 5.843 -4.713 1.00 15.00 H new ATOM 0 HA GLU A 34 -11.826 6.374 -2.344 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -14.177 5.097 -2.962 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -13.118 3.718 -2.746 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -13.514 3.889 -0.548 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -12.502 5.319 -0.556 1.00 15.00 H new ATOM 534 N ALA A 35 -10.784 3.994 -4.348 1.00 15.00 N ATOM 535 CA ALA A 35 -9.670 3.099 -4.624 1.00 15.00 C ATOM 536 C ALA A 35 -8.385 3.881 -4.860 1.00 15.00 C ATOM 537 O ALA A 35 -7.380 3.661 -4.185 1.00 15.00 O ATOM 538 CB ALA A 35 -9.984 2.221 -5.826 1.00 15.00 C ATOM 0 H ALA A 35 -11.480 4.043 -5.092 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.522 2.462 -3.752 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.142 1.557 -6.021 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -10.875 1.627 -5.620 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.160 2.849 -6.699 1.00 15.00 H new ATOM 544 N LYS A 36 -8.424 4.799 -5.819 1.00 15.00 N ATOM 545 CA LYS A 36 -7.259 5.616 -6.140 1.00 15.00 C ATOM 546 C LYS A 36 -6.704 6.285 -4.887 1.00 15.00 C ATOM 547 O LYS A 36 -5.521 6.154 -4.575 1.00 15.00 O ATOM 548 CB LYS A 36 -7.618 6.669 -7.192 1.00 15.00 C ATOM 549 CG LYS A 36 -8.859 7.478 -6.850 1.00 15.00 C ATOM 550 CD LYS A 36 -8.499 8.775 -6.146 1.00 15.00 C ATOM 551 CE LYS A 36 -8.477 9.949 -7.112 1.00 15.00 C ATOM 552 NZ LYS A 36 -9.722 10.761 -7.028 1.00 15.00 N ATOM 0 H LYS A 36 -9.248 4.996 -6.387 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.488 4.963 -6.549 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -6.775 7.349 -7.315 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -7.771 6.174 -8.151 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -9.414 7.699 -7.762 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -9.516 6.887 -6.213 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -9.219 8.970 -5.351 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -7.522 8.674 -5.673 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -7.616 10.581 -6.895 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -8.353 9.579 -8.130 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -9.667 11.551 -7.702 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -10.542 10.164 -7.260 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -9.828 11.135 -6.064 1.00 15.00 H new ATOM 566 N GLU A 37 -7.568 6.991 -4.162 1.00 15.00 N ATOM 567 CA GLU A 37 -7.157 7.664 -2.936 1.00 15.00 C ATOM 568 C GLU A 37 -6.575 6.656 -1.954 1.00 15.00 C ATOM 569 O GLU A 37 -5.548 6.906 -1.325 1.00 15.00 O ATOM 570 CB GLU A 37 -8.343 8.395 -2.300 1.00 15.00 C ATOM 571 CG GLU A 37 -8.111 9.886 -2.119 1.00 15.00 C ATOM 572 CD GLU A 37 -7.164 10.195 -0.976 1.00 15.00 C ATOM 573 OE1 GLU A 37 -7.271 9.535 0.079 1.00 15.00 O ATOM 574 OE2 GLU A 37 -6.315 11.097 -1.137 1.00 15.00 O ATOM 0 H GLU A 37 -8.552 7.111 -4.402 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.391 8.398 -3.185 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.227 8.246 -2.921 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -8.556 7.948 -1.329 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -7.708 10.302 -3.042 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -9.066 10.379 -1.938 1.00 15.00 H new ATOM 581 N GLU A 38 -7.235 5.506 -1.838 1.00 15.00 N ATOM 582 CA GLU A 38 -6.777 4.451 -0.942 1.00 15.00 C ATOM 583 C GLU A 38 -5.319 4.113 -1.224 1.00 15.00 C ATOM 584 O GLU A 38 -4.469 4.202 -0.339 1.00 15.00 O ATOM 585 CB GLU A 38 -7.643 3.201 -1.102 1.00 15.00 C ATOM 586 CG GLU A 38 -8.832 3.160 -0.157 1.00 15.00 C ATOM 587 CD GLU A 38 -9.788 2.026 -0.473 1.00 15.00 C ATOM 588 OE1 GLU A 38 -10.058 1.792 -1.669 1.00 15.00 O ATOM 589 OE2 GLU A 38 -10.267 1.373 0.478 1.00 15.00 O ATOM 0 H GLU A 38 -8.087 5.283 -2.353 1.00 15.00 H new ATOM 0 HA GLU A 38 -6.864 4.809 0.084 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.004 3.148 -2.129 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -7.026 2.318 -0.935 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -8.474 3.054 0.867 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -9.368 4.108 -0.211 1.00 15.00 H new ATOM 596 N LEU A 39 -5.034 3.741 -2.468 1.00 15.00 N ATOM 597 CA LEU A 39 -3.674 3.409 -2.865 1.00 15.00 C ATOM 598 C LEU A 39 -2.780 4.635 -2.745 1.00 15.00 C ATOM 599 O LEU A 39 -1.602 4.530 -2.403 1.00 15.00 O ATOM 600 CB LEU A 39 -3.651 2.890 -4.302 1.00 15.00 C ATOM 601 CG LEU A 39 -4.720 1.845 -4.628 1.00 15.00 C ATOM 602 CD1 LEU A 39 -4.613 1.408 -6.079 1.00 15.00 C ATOM 603 CD2 LEU A 39 -4.595 0.649 -3.699 1.00 15.00 C ATOM 0 H LEU A 39 -5.725 3.663 -3.214 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.300 2.628 -2.203 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -3.772 3.735 -4.980 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -2.670 2.459 -4.501 1.00 15.00 H new ATOM 0 HG LEU A 39 -5.701 2.296 -4.477 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -5.381 0.665 -6.293 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -4.752 2.271 -6.730 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -3.629 0.974 -6.257 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -5.363 -0.084 -3.945 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -3.610 0.197 -3.818 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -4.722 0.975 -2.667 1.00 15.00 H new ATOM 615 N ALA A 40 -3.354 5.799 -3.029 1.00 15.00 N ATOM 616 CA ALA A 40 -2.619 7.053 -2.956 1.00 15.00 C ATOM 617 C ALA A 40 -2.036 7.269 -1.562 1.00 15.00 C ATOM 618 O ALA A 40 -0.862 7.608 -1.414 1.00 15.00 O ATOM 619 CB ALA A 40 -3.523 8.216 -3.335 1.00 15.00 C ATOM 0 H ALA A 40 -4.329 5.898 -3.312 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.792 7.002 -3.664 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -2.961 9.148 -3.276 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -3.888 8.076 -4.352 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.368 8.258 -2.648 1.00 15.00 H new ATOM 625 N LYS A 41 -2.868 7.073 -0.540 1.00 15.00 N ATOM 626 CA LYS A 41 -2.435 7.252 0.842 1.00 15.00 C ATOM 627 C LYS A 41 -1.567 6.085 1.306 1.00 15.00 C ATOM 628 O LYS A 41 -0.753 6.233 2.219 1.00 15.00 O ATOM 629 CB LYS A 41 -3.647 7.396 1.769 1.00 15.00 C ATOM 630 CG LYS A 41 -4.662 8.434 1.309 1.00 15.00 C ATOM 631 CD LYS A 41 -3.991 9.695 0.783 1.00 15.00 C ATOM 632 CE LYS A 41 -3.063 10.310 1.820 1.00 15.00 C ATOM 633 NZ LYS A 41 -3.567 11.625 2.306 1.00 15.00 N ATOM 0 H LYS A 41 -3.843 6.791 -0.644 1.00 15.00 H new ATOM 0 HA LYS A 41 -1.839 8.163 0.886 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -4.144 6.430 1.852 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.298 7.662 2.767 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.290 8.005 0.528 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -5.318 8.692 2.140 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -3.425 9.458 -0.118 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -4.752 10.421 0.499 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -2.958 9.627 2.663 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -2.070 10.439 1.388 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -2.907 12.011 3.011 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -3.644 12.285 1.506 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -4.503 11.499 2.741 1.00 15.00 H new ATOM 647 N LYS A 42 -1.743 4.926 0.678 1.00 15.00 N ATOM 648 CA LYS A 42 -0.972 3.739 1.035 1.00 15.00 C ATOM 649 C LYS A 42 0.523 4.043 1.053 1.00 15.00 C ATOM 650 O LYS A 42 1.183 3.907 2.084 1.00 15.00 O ATOM 651 CB LYS A 42 -1.263 2.604 0.049 1.00 15.00 C ATOM 652 CG LYS A 42 -1.929 1.397 0.689 1.00 15.00 C ATOM 653 CD LYS A 42 -3.324 1.168 0.128 1.00 15.00 C ATOM 654 CE LYS A 42 -4.241 0.530 1.159 1.00 15.00 C ATOM 655 NZ LYS A 42 -5.678 0.737 0.829 1.00 15.00 N ATOM 0 H LYS A 42 -2.411 4.783 -0.079 1.00 15.00 H new ATOM 0 HA LYS A 42 -1.271 3.429 2.036 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -1.904 2.982 -0.748 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -0.329 2.289 -0.415 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -1.318 0.511 0.520 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -1.989 1.542 1.768 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -3.747 2.118 -0.198 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -3.263 0.528 -0.752 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -4.033 -0.538 1.218 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -4.030 0.951 2.142 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -6.270 0.272 1.547 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -5.888 1.756 0.814 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -5.882 0.328 -0.105 1.00 15.00 H new ATOM 669 N CYS A 43 1.049 4.455 -0.095 1.00 15.00 N ATOM 670 CA CYS A 43 2.466 4.779 -0.214 1.00 15.00 C ATOM 671 C CYS A 43 2.711 6.268 0.022 1.00 15.00 C ATOM 672 O CYS A 43 3.800 6.669 0.432 1.00 15.00 O ATOM 673 CB CYS A 43 2.984 4.376 -1.595 1.00 15.00 C ATOM 674 SG CYS A 43 3.916 2.826 -1.606 1.00 15.00 S ATOM 0 H CYS A 43 0.516 4.573 -0.956 1.00 15.00 H new ATOM 0 HA CYS A 43 3.007 4.219 0.549 1.00 15.00 H new ATOM 0 HB2 CYS A 43 2.138 4.285 -2.277 1.00 15.00 H new ATOM 0 HB3 CYS A 43 3.620 5.173 -1.980 1.00 15.00 H new ATOM 0 HG CYS A 43 5.044 3.002 -2.228 1.00 15.00 H new ATOM 680 N GLY A 44 1.694 7.082 -0.245 1.00 15.00 N ATOM 681 CA GLY A 44 1.826 8.515 -0.061 1.00 15.00 C ATOM 682 C GLY A 44 2.425 9.195 -1.276 1.00 15.00 C ATOM 683 O GLY A 44 3.316 10.036 -1.152 1.00 15.00 O ATOM 0 H GLY A 44 0.783 6.775 -0.585 1.00 15.00 H new ATOM 0 HA2 GLY A 44 0.846 8.945 0.148 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.452 8.712 0.809 1.00 15.00 H new ATOM 687 N ILE A 45 1.937 8.822 -2.454 1.00 15.00 N ATOM 688 CA ILE A 45 2.424 9.387 -3.702 1.00 15.00 C ATOM 689 C ILE A 45 1.470 10.462 -4.224 1.00 15.00 C ATOM 690 O ILE A 45 1.238 11.477 -3.567 1.00 15.00 O ATOM 691 CB ILE A 45 2.637 8.268 -4.752 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.437 7.315 -4.782 1.00 15.00 C ATOM 693 CG2 ILE A 45 3.906 7.494 -4.441 1.00 15.00 C ATOM 694 CD1 ILE A 45 1.466 6.344 -5.941 1.00 15.00 C ATOM 0 H ILE A 45 1.200 8.126 -2.568 1.00 15.00 H new ATOM 0 HA ILE A 45 3.386 9.865 -3.514 1.00 15.00 H new ATOM 0 HB ILE A 45 2.733 8.733 -5.733 1.00 15.00 H new ATOM 0 HG12 ILE A 45 1.406 6.753 -3.848 1.00 15.00 H new ATOM 0 HG13 ILE A 45 0.519 7.901 -4.832 1.00 15.00 H new ATOM 0 HG21 ILE A 45 4.046 6.710 -5.185 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.760 8.171 -4.463 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.825 7.044 -3.451 1.00 15.00 H new ATOM 0 HD11 ILE A 45 0.587 5.701 -5.899 1.00 15.00 H new ATOM 0 HD12 ILE A 45 1.466 6.898 -6.880 1.00 15.00 H new ATOM 0 HD13 ILE A 45 2.366 5.732 -5.881 1.00 15.00 H new ATOM 706 N THR A 46 0.913 10.216 -5.386 1.00 15.00 N ATOM 707 CA THR A 46 -0.032 11.100 -6.021 1.00 15.00 C ATOM 708 C THR A 46 -0.906 10.249 -6.890 1.00 15.00 C ATOM 709 O THR A 46 -0.424 9.374 -7.602 1.00 15.00 O ATOM 710 CB THR A 46 0.651 12.174 -6.857 1.00 15.00 C ATOM 711 OG1 THR A 46 1.463 11.591 -7.861 1.00 15.00 O ATOM 712 CG2 THR A 46 1.517 13.112 -6.045 1.00 15.00 C ATOM 0 H THR A 46 1.110 9.375 -5.928 1.00 15.00 H new ATOM 0 HA THR A 46 -0.608 11.626 -5.260 1.00 15.00 H new ATOM 0 HB THR A 46 -0.161 12.753 -7.296 1.00 15.00 H new ATOM 0 HG1 THR A 46 1.035 11.706 -8.735 1.00 15.00 H new ATOM 0 HG21 THR A 46 1.972 13.851 -6.705 1.00 15.00 H new ATOM 0 HG22 THR A 46 0.904 13.620 -5.300 1.00 15.00 H new ATOM 0 HG23 THR A 46 2.300 12.542 -5.544 1.00 15.00 H new ATOM 720 N VAL A 47 -2.186 10.456 -6.793 1.00 15.00 N ATOM 721 CA VAL A 47 -3.113 9.665 -7.524 1.00 15.00 C ATOM 722 C VAL A 47 -2.758 9.521 -8.978 1.00 15.00 C ATOM 723 O VAL A 47 -2.972 8.466 -9.547 1.00 15.00 O ATOM 724 CB VAL A 47 -4.514 10.204 -7.324 1.00 15.00 C ATOM 725 CG1 VAL A 47 -5.326 10.191 -8.596 1.00 15.00 C ATOM 726 CG2 VAL A 47 -5.121 9.360 -6.264 1.00 15.00 C ATOM 0 H VAL A 47 -2.609 11.176 -6.206 1.00 15.00 H new ATOM 0 HA VAL A 47 -3.067 8.651 -7.126 1.00 15.00 H new ATOM 0 HB VAL A 47 -4.490 11.253 -7.030 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -6.321 10.587 -8.396 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -4.834 10.808 -9.348 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -5.410 9.168 -8.964 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -6.139 9.697 -6.069 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -5.139 8.321 -6.592 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.531 9.442 -5.351 1.00 15.00 H new ATOM 736 N SER A 48 -2.195 10.540 -9.584 1.00 15.00 N ATOM 737 CA SER A 48 -1.826 10.402 -10.981 1.00 15.00 C ATOM 738 C SER A 48 -0.887 9.212 -11.130 1.00 15.00 C ATOM 739 O SER A 48 -0.919 8.511 -12.141 1.00 15.00 O ATOM 740 CB SER A 48 -1.188 11.683 -11.523 1.00 15.00 C ATOM 741 OG SER A 48 -0.328 12.272 -10.562 1.00 15.00 O ATOM 0 H SER A 48 -1.987 11.442 -9.156 1.00 15.00 H new ATOM 0 HA SER A 48 -2.726 10.228 -11.571 1.00 15.00 H new ATOM 0 HB2 SER A 48 -0.625 11.457 -12.429 1.00 15.00 H new ATOM 0 HB3 SER A 48 -1.968 12.392 -11.800 1.00 15.00 H new ATOM 0 HG SER A 48 0.068 13.088 -10.934 1.00 15.00 H new ATOM 747 N GLN A 49 -0.101 8.937 -10.083 1.00 15.00 N ATOM 748 CA GLN A 49 0.768 7.768 -10.097 1.00 15.00 C ATOM 749 C GLN A 49 -0.139 6.560 -10.262 1.00 15.00 C ATOM 750 O GLN A 49 0.130 5.648 -11.041 1.00 15.00 O ATOM 751 CB GLN A 49 1.585 7.660 -8.803 1.00 15.00 C ATOM 752 CG GLN A 49 2.964 8.294 -8.891 1.00 15.00 C ATOM 753 CD GLN A 49 2.923 9.720 -9.405 1.00 15.00 C ATOM 754 OE1 GLN A 49 2.233 10.024 -10.378 1.00 15.00 O ATOM 755 NE2 GLN A 49 3.666 10.606 -8.752 1.00 15.00 N ATOM 0 H GLN A 49 -0.052 9.499 -9.233 1.00 15.00 H new ATOM 0 HA GLN A 49 1.490 7.837 -10.911 1.00 15.00 H new ATOM 0 HB2 GLN A 49 1.029 8.133 -7.993 1.00 15.00 H new ATOM 0 HB3 GLN A 49 1.696 6.608 -8.541 1.00 15.00 H new ATOM 0 HG2 GLN A 49 3.428 8.281 -7.905 1.00 15.00 H new ATOM 0 HG3 GLN A 49 3.594 7.694 -9.548 1.00 15.00 H new ATOM 0 HE21 GLN A 49 4.223 10.312 -7.950 1.00 15.00 H new ATOM 0 HE22 GLN A 49 3.679 11.581 -9.052 1.00 15.00 H new ATOM 764 N VAL A 50 -1.262 6.624 -9.550 1.00 15.00 N ATOM 765 CA VAL A 50 -2.296 5.615 -9.617 1.00 15.00 C ATOM 766 C VAL A 50 -3.197 5.933 -10.810 1.00 15.00 C ATOM 767 O VAL A 50 -3.280 5.161 -11.761 1.00 15.00 O ATOM 768 CB VAL A 50 -3.133 5.603 -8.319 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.246 4.570 -8.394 1.00 15.00 C ATOM 770 CG2 VAL A 50 -2.239 5.353 -7.111 1.00 15.00 C ATOM 0 H VAL A 50 -1.474 7.387 -8.907 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.840 4.632 -9.733 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.598 6.582 -8.206 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.819 4.584 -7.467 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.904 4.805 -9.230 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.814 3.580 -8.539 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.845 5.348 -6.205 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.741 4.390 -7.220 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.491 6.143 -7.043 1.00 15.00 H new ATOM 780 N SER A 51 -3.845 7.101 -10.758 1.00 15.00 N ATOM 781 CA SER A 51 -4.719 7.561 -11.833 1.00 15.00 C ATOM 782 C SER A 51 -4.175 7.185 -13.212 1.00 15.00 C ATOM 783 O SER A 51 -4.904 6.676 -14.063 1.00 15.00 O ATOM 784 CB SER A 51 -4.897 9.080 -11.751 1.00 15.00 C ATOM 785 OG SER A 51 -6.267 9.436 -11.812 1.00 15.00 O ATOM 0 H SER A 51 -3.777 7.748 -9.973 1.00 15.00 H new ATOM 0 HA SER A 51 -5.682 7.066 -11.705 1.00 15.00 H new ATOM 0 HB2 SER A 51 -4.463 9.451 -10.823 1.00 15.00 H new ATOM 0 HB3 SER A 51 -4.357 9.557 -12.569 1.00 15.00 H new ATOM 0 HG SER A 51 -6.355 10.410 -11.756 1.00 15.00 H new ATOM 791 N ASN A 52 -2.893 7.453 -13.424 1.00 15.00 N ATOM 792 CA ASN A 52 -2.247 7.163 -14.703 1.00 15.00 C ATOM 793 C ASN A 52 -1.936 5.675 -14.882 1.00 15.00 C ATOM 794 O ASN A 52 -2.187 5.107 -15.945 1.00 15.00 O ATOM 795 CB ASN A 52 -0.960 7.978 -14.840 1.00 15.00 C ATOM 796 CG ASN A 52 -0.643 8.315 -16.283 1.00 15.00 C ATOM 797 OD1 ASN A 52 0.377 7.886 -16.822 1.00 15.00 O ATOM 798 ND2 ASN A 52 -1.518 9.088 -16.916 1.00 15.00 N ATOM 0 H ASN A 52 -2.277 7.871 -12.727 1.00 15.00 H new ATOM 0 HA ASN A 52 -2.952 7.445 -15.485 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -1.054 8.900 -14.266 1.00 15.00 H new ATOM 0 HB3 ASN A 52 -0.130 7.418 -14.409 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -1.358 9.349 -17.889 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -2.350 9.421 -16.429 1.00 15.00 H new ATOM 805 N TRP A 53 -1.367 5.053 -13.852 1.00 15.00 N ATOM 806 CA TRP A 53 -0.999 3.637 -13.916 1.00 15.00 C ATOM 807 C TRP A 53 -2.127 2.769 -14.455 1.00 15.00 C ATOM 808 O TRP A 53 -1.930 1.975 -15.376 1.00 15.00 O ATOM 809 CB TRP A 53 -0.614 3.121 -12.534 1.00 15.00 C ATOM 810 CG TRP A 53 -0.058 1.731 -12.558 1.00 15.00 C ATOM 811 CD1 TRP A 53 1.258 1.368 -12.561 1.00 15.00 C ATOM 812 CD2 TRP A 53 -0.811 0.516 -12.583 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.367 -0.002 -12.586 1.00 15.00 N ATOM 814 CE2 TRP A 53 0.110 -0.548 -12.599 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.176 0.223 -12.592 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.296 -1.880 -12.623 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.574 -1.097 -12.616 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.635 -2.134 -12.631 1.00 15.00 C ATOM 0 H TRP A 53 -1.150 5.505 -12.964 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.152 3.570 -14.598 1.00 15.00 H new ATOM 0 HB2 TRP A 53 0.123 3.793 -12.095 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.491 3.144 -11.887 1.00 15.00 H new ATOM 0 HD1 TRP A 53 2.091 2.056 -12.546 1.00 15.00 H new ATOM 0 HE1 TRP A 53 2.241 -0.527 -12.594 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -2.908 1.017 -12.580 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.425 -2.684 -12.635 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.628 -1.334 -12.623 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -1.979 -3.158 -12.649 1.00 15.00 H new ATOM 829 N PHE A 54 -3.303 2.905 -13.860 1.00 15.00 N ATOM 830 CA PHE A 54 -4.451 2.110 -14.263 1.00 15.00 C ATOM 831 C PHE A 54 -4.905 2.491 -15.663 1.00 15.00 C ATOM 832 O PHE A 54 -5.308 1.636 -16.452 1.00 15.00 O ATOM 833 CB PHE A 54 -5.593 2.268 -13.257 1.00 15.00 C ATOM 834 CG PHE A 54 -5.216 1.810 -11.877 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.241 2.482 -11.166 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.818 0.705 -11.301 1.00 15.00 C ATOM 837 CE1 PHE A 54 -3.869 2.073 -9.909 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.450 0.283 -10.037 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.473 0.968 -9.338 1.00 15.00 C ATOM 0 H PHE A 54 -3.486 3.558 -13.098 1.00 15.00 H new ATOM 0 HA PHE A 54 -4.154 1.061 -14.279 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -5.896 3.314 -13.218 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.457 1.699 -13.601 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -3.763 3.344 -11.606 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.582 0.168 -11.844 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -3.106 2.613 -9.368 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -5.925 -0.581 -9.596 1.00 15.00 H new ATOM 0 HZ PHE A 54 -4.183 0.641 -8.350 1.00 15.00 H new ATOM 849 N GLY A 55 -4.816 3.776 -15.972 1.00 15.00 N ATOM 850 CA GLY A 55 -5.200 4.244 -17.291 1.00 15.00 C ATOM 851 C GLY A 55 -4.126 3.971 -18.332 1.00 15.00 C ATOM 852 O GLY A 55 -4.311 4.256 -19.515 1.00 15.00 O ATOM 0 H GLY A 55 -4.486 4.502 -15.336 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -6.127 3.757 -17.592 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -5.401 5.315 -17.251 1.00 15.00 H new ATOM 856 N ASN A 56 -3.001 3.413 -17.886 1.00 15.00 N ATOM 857 CA ASN A 56 -1.890 3.094 -18.771 1.00 15.00 C ATOM 858 C ASN A 56 -1.940 1.628 -19.189 1.00 15.00 C ATOM 859 O ASN A 56 -1.691 1.296 -20.341 1.00 15.00 O ATOM 860 CB ASN A 56 -0.559 3.404 -18.082 1.00 15.00 C ATOM 861 CG ASN A 56 0.639 2.946 -18.891 1.00 15.00 C ATOM 862 OD1 ASN A 56 0.905 1.646 -18.866 1.00 15.00 O flip ATOM 863 ND2 ASN A 56 1.317 3.751 -19.530 1.00 15.00 N flip ATOM 0 H ASN A 56 -2.838 3.172 -16.908 1.00 15.00 H new ATOM 0 HA ASN A 56 -1.974 3.710 -19.666 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -0.486 4.478 -17.908 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -0.539 2.921 -17.105 1.00 15.00 H new ATOM 0 HD21 ASN A 56 1.076 4.742 -19.520 1.00 15.00 H new ATOM 0 HD22 ASN A 56 2.120 3.427 -20.069 1.00 15.00 H new ATOM 870 N LYS A 57 -2.257 0.755 -18.240 1.00 15.00 N ATOM 871 CA LYS A 57 -2.337 -0.676 -18.512 1.00 15.00 C ATOM 872 C LYS A 57 -3.680 -1.043 -19.134 1.00 15.00 C ATOM 873 O LYS A 57 -3.812 -2.083 -19.777 1.00 15.00 O ATOM 874 CB LYS A 57 -2.123 -1.471 -17.222 1.00 15.00 C ATOM 875 CG LYS A 57 -1.354 -2.766 -17.424 1.00 15.00 C ATOM 876 CD LYS A 57 0.007 -2.722 -16.747 1.00 15.00 C ATOM 877 CE LYS A 57 1.020 -3.591 -17.474 1.00 15.00 C ATOM 878 NZ LYS A 57 2.379 -3.479 -16.877 1.00 15.00 N ATOM 0 H LYS A 57 -2.463 1.013 -17.275 1.00 15.00 H new ATOM 0 HA LYS A 57 -1.551 -0.929 -19.224 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -1.587 -0.848 -16.506 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -3.093 -1.700 -16.781 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -1.933 -3.599 -17.025 1.00 15.00 H new ATOM 0 HG3 LYS A 57 -1.224 -2.950 -18.491 1.00 15.00 H new ATOM 0 HD2 LYS A 57 0.365 -1.693 -16.715 1.00 15.00 H new ATOM 0 HD3 LYS A 57 -0.088 -3.059 -15.715 1.00 15.00 H new ATOM 0 HE2 LYS A 57 0.695 -4.631 -17.443 1.00 15.00 H new ATOM 0 HE3 LYS A 57 1.060 -3.301 -18.524 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 3.040 -4.087 -17.402 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 2.701 -2.491 -16.929 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 2.347 -3.780 -15.882 1.00 15.00 H new