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 180:sc= -1.6 USER MOD Set 1.2: A 48 SER OG : rot 180:sc= 0.056 USER MOD Single : A 13 GLN :FLIP amide:sc= -1.15 F(o=-2!,f=-1.2) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.348 K(o=-0.35,f=-2.9!) USER MOD Single : A 21 TYR OH : rot 30:sc= -1.02 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot -63:sc= 0.288 USER MOD Single : A 25 HIS : no HD1:sc= -9.85! C(o=-9.8!,f=-11!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.837 K(o=-0.84,f=-2.2!) 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+ -167:sc= -0.134 (180deg=-0.407) 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 -64:sc= -2.11 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 51 SER OG : rot 180:sc= -0.477 USER MOD Single : A 52 ASN : amide:sc= -0.0333 X(o=-0.033,f=0) USER MOD Single : A 56 ASN : amide:sc= -4.78! C(o=-4.8!,f=-6!) USER MOD Single : A 57 LYS NZ :NH3+ -159:sc=0.000967 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 6.574 -1.652 -3.479 1.00 15.00 N ATOM 187 CA GLN A 13 5.561 -2.347 -2.701 1.00 15.00 C ATOM 188 C GLN A 13 4.173 -1.889 -3.125 1.00 15.00 C ATOM 189 O GLN A 13 3.241 -2.687 -3.214 1.00 15.00 O ATOM 190 CB GLN A 13 5.776 -2.087 -1.213 1.00 15.00 C ATOM 191 CG GLN A 13 7.070 -2.680 -0.690 1.00 15.00 C ATOM 192 CD GLN A 13 8.277 -1.818 -0.996 1.00 15.00 C ATOM 193 OE1 GLN A 13 8.877 -2.038 -2.160 1.00 15.00 O flip ATOM 194 NE2 GLN A 13 8.666 -0.965 -0.198 1.00 15.00 N flip ATOM 0 HA GLN A 13 5.645 -3.418 -2.883 1.00 15.00 H new ATOM 0 HB2 GLN A 13 5.777 -1.012 -1.034 1.00 15.00 H new ATOM 0 HB3 GLN A 13 4.939 -2.503 -0.652 1.00 15.00 H new ATOM 0 HG2 GLN A 13 6.991 -2.817 0.388 1.00 15.00 H new ATOM 0 HG3 GLN A 13 7.214 -3.668 -1.127 1.00 15.00 H new ATOM 0 HE21 GLN A 13 8.174 -0.831 0.685 1.00 15.00 H new ATOM 0 HE22 GLN A 13 9.481 -0.393 -0.420 1.00 15.00 H new ATOM 203 N ALA A 14 4.052 -0.598 -3.411 1.00 15.00 N ATOM 204 CA ALA A 14 2.788 -0.033 -3.856 1.00 15.00 C ATOM 205 C ALA A 14 2.496 -0.497 -5.277 1.00 15.00 C ATOM 206 O ALA A 14 1.366 -0.828 -5.624 1.00 15.00 O ATOM 207 CB ALA A 14 2.832 1.489 -3.785 1.00 15.00 C ATOM 0 H ALA A 14 4.815 0.076 -3.342 1.00 15.00 H new ATOM 0 HA ALA A 14 1.989 -0.378 -3.200 1.00 15.00 H new ATOM 0 HB1 ALA A 14 1.879 1.897 -4.121 1.00 15.00 H new ATOM 0 HB2 ALA A 14 3.017 1.800 -2.757 1.00 15.00 H new ATOM 0 HB3 ALA A 14 3.632 1.860 -4.426 1.00 15.00 H new ATOM 213 N THR A 15 3.548 -0.537 -6.082 1.00 15.00 N ATOM 214 CA THR A 15 3.457 -0.978 -7.469 1.00 15.00 C ATOM 215 C THR A 15 2.925 -2.400 -7.536 1.00 15.00 C ATOM 216 O THR A 15 2.121 -2.740 -8.404 1.00 15.00 O ATOM 217 CB THR A 15 4.851 -0.896 -8.099 1.00 15.00 C ATOM 218 OG1 THR A 15 4.867 0.023 -9.177 1.00 15.00 O ATOM 219 CG2 THR A 15 5.393 -2.217 -8.610 1.00 15.00 C ATOM 0 H THR A 15 4.488 -0.265 -5.794 1.00 15.00 H new ATOM 0 HA THR A 15 2.768 -0.336 -8.018 1.00 15.00 H new ATOM 0 HB THR A 15 5.495 -0.568 -7.283 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.767 0.060 -9.562 1.00 15.00 H new ATOM 0 HG21 THR A 15 6.383 -2.063 -9.039 1.00 15.00 H new ATOM 0 HG22 THR A 15 5.461 -2.926 -7.785 1.00 15.00 H new ATOM 0 HG23 THR A 15 4.725 -2.613 -9.374 1.00 15.00 H new ATOM 227 N GLU A 16 3.372 -3.221 -6.597 1.00 15.00 N ATOM 228 CA GLU A 16 2.931 -4.609 -6.533 1.00 15.00 C ATOM 229 C GLU A 16 1.537 -4.665 -5.933 1.00 15.00 C ATOM 230 O GLU A 16 0.777 -5.601 -6.169 1.00 15.00 O ATOM 231 CB GLU A 16 3.906 -5.466 -5.718 1.00 15.00 C ATOM 232 CG GLU A 16 4.143 -4.953 -4.311 1.00 15.00 C ATOM 233 CD GLU A 16 5.056 -5.860 -3.508 1.00 15.00 C ATOM 234 OE1 GLU A 16 4.582 -6.919 -3.044 1.00 15.00 O ATOM 235 OE2 GLU A 16 6.243 -5.511 -3.342 1.00 15.00 O ATOM 0 H GLU A 16 4.037 -2.953 -5.871 1.00 15.00 H new ATOM 0 HA GLU A 16 2.907 -5.017 -7.544 1.00 15.00 H new ATOM 0 HB2 GLU A 16 3.522 -6.485 -5.663 1.00 15.00 H new ATOM 0 HB3 GLU A 16 4.860 -5.513 -6.243 1.00 15.00 H new ATOM 0 HG2 GLU A 16 4.579 -3.955 -4.360 1.00 15.00 H new ATOM 0 HG3 GLU A 16 3.187 -4.858 -3.797 1.00 15.00 H new ATOM 242 N ILE A 17 1.202 -3.620 -5.186 1.00 15.00 N ATOM 243 CA ILE A 17 -0.101 -3.489 -4.574 1.00 15.00 C ATOM 244 C ILE A 17 -1.093 -3.069 -5.647 1.00 15.00 C ATOM 245 O ILE A 17 -2.221 -3.558 -5.714 1.00 15.00 O ATOM 246 CB ILE A 17 -0.040 -2.422 -3.460 1.00 15.00 C ATOM 247 CG1 ILE A 17 0.503 -3.005 -2.147 1.00 15.00 C ATOM 248 CG2 ILE A 17 -1.403 -1.780 -3.237 1.00 15.00 C ATOM 249 CD1 ILE A 17 0.627 -4.513 -2.129 1.00 15.00 C ATOM 0 H ILE A 17 1.832 -2.842 -4.991 1.00 15.00 H new ATOM 0 HA ILE A 17 -0.413 -4.436 -4.134 1.00 15.00 H new ATOM 0 HB ILE A 17 0.652 -1.649 -3.793 1.00 15.00 H new ATOM 0 HG12 ILE A 17 1.483 -2.571 -1.950 1.00 15.00 H new ATOM 0 HG13 ILE A 17 -0.151 -2.698 -1.331 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -1.328 -1.033 -2.447 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.735 -1.302 -4.158 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -2.122 -2.545 -2.946 1.00 15.00 H new ATOM 0 HD11 ILE A 17 1.018 -4.834 -1.164 1.00 15.00 H new ATOM 0 HD12 ILE A 17 -0.354 -4.961 -2.291 1.00 15.00 H new ATOM 0 HD13 ILE A 17 1.306 -4.832 -2.920 1.00 15.00 H new ATOM 261 N LEU A 18 -0.627 -2.167 -6.497 1.00 15.00 N ATOM 262 CA LEU A 18 -1.406 -1.657 -7.606 1.00 15.00 C ATOM 263 C LEU A 18 -1.591 -2.748 -8.645 1.00 15.00 C ATOM 264 O LEU A 18 -2.695 -2.984 -9.132 1.00 15.00 O ATOM 265 CB LEU A 18 -0.664 -0.485 -8.226 1.00 15.00 C ATOM 266 CG LEU A 18 -0.564 0.760 -7.343 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.148 1.879 -8.081 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.945 1.203 -6.889 1.00 15.00 C ATOM 0 H LEU A 18 0.309 -1.768 -6.433 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.385 -1.333 -7.252 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.344 -0.809 -8.485 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.161 -0.212 -9.157 1.00 15.00 H new ATOM 0 HG LEU A 18 0.021 0.511 -6.457 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.210 2.757 -7.438 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.153 1.555 -8.351 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.407 2.130 -8.985 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.855 2.090 -6.262 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.557 1.436 -7.760 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -2.415 0.402 -6.319 1.00 15.00 H new ATOM 280 N ASN A 19 -0.492 -3.421 -8.964 1.00 15.00 N ATOM 281 CA ASN A 19 -0.513 -4.506 -9.929 1.00 15.00 C ATOM 282 C ASN A 19 -1.350 -5.646 -9.379 1.00 15.00 C ATOM 283 O ASN A 19 -2.278 -6.121 -10.032 1.00 15.00 O ATOM 284 CB ASN A 19 0.906 -4.990 -10.230 1.00 15.00 C ATOM 285 CG ASN A 19 1.085 -5.396 -11.678 1.00 15.00 C ATOM 286 OD1 ASN A 19 0.354 -4.939 -12.558 1.00 15.00 O ATOM 287 ND2 ASN A 19 2.060 -6.259 -11.935 1.00 15.00 N ATOM 0 H ASN A 19 0.427 -3.231 -8.565 1.00 15.00 H new ATOM 0 HA ASN A 19 -0.951 -4.146 -10.860 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.615 -4.199 -9.987 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.142 -5.838 -9.586 1.00 15.00 H new ATOM 0 HD21 ASN A 19 2.228 -6.569 -12.892 1.00 15.00 H new ATOM 0 HD22 ASN A 19 2.642 -6.612 -11.175 1.00 15.00 H new ATOM 294 N GLU A 20 -1.032 -6.062 -8.157 1.00 15.00 N ATOM 295 CA GLU A 20 -1.772 -7.127 -7.502 1.00 15.00 C ATOM 296 C GLU A 20 -3.241 -6.744 -7.401 1.00 15.00 C ATOM 297 O GLU A 20 -4.120 -7.605 -7.419 1.00 15.00 O ATOM 298 CB GLU A 20 -1.206 -7.404 -6.108 1.00 15.00 C ATOM 299 CG GLU A 20 -1.946 -8.497 -5.356 1.00 15.00 C ATOM 300 CD GLU A 20 -1.471 -8.644 -3.923 1.00 15.00 C ATOM 301 OE1 GLU A 20 -0.250 -8.521 -3.688 1.00 15.00 O ATOM 302 OE2 GLU A 20 -2.319 -8.883 -3.039 1.00 15.00 O ATOM 0 H GLU A 20 -0.267 -5.676 -7.604 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.675 -8.035 -8.097 1.00 15.00 H new ATOM 0 HB2 GLU A 20 -0.157 -7.685 -6.200 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -1.240 -6.485 -5.522 1.00 15.00 H new ATOM 0 HG2 GLU A 20 -3.014 -8.277 -5.360 1.00 15.00 H new ATOM 0 HG3 GLU A 20 -1.814 -9.445 -5.878 1.00 15.00 H new ATOM 309 N TYR A 21 -3.504 -5.440 -7.315 1.00 15.00 N ATOM 310 CA TYR A 21 -4.875 -4.950 -7.236 1.00 15.00 C ATOM 311 C TYR A 21 -5.507 -4.945 -8.618 1.00 15.00 C ATOM 312 O TYR A 21 -6.557 -5.543 -8.840 1.00 15.00 O ATOM 313 CB TYR A 21 -4.901 -3.540 -6.643 1.00 15.00 C ATOM 314 CG TYR A 21 -6.293 -2.961 -6.520 1.00 15.00 C ATOM 315 CD1 TYR A 21 -7.304 -3.666 -5.880 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.595 -1.711 -7.045 1.00 15.00 C ATOM 317 CE1 TYR A 21 -8.577 -3.142 -5.767 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.866 -1.179 -6.934 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.852 -1.899 -6.295 1.00 15.00 C ATOM 320 OH TYR A 21 -10.119 -1.374 -6.184 1.00 15.00 O ATOM 0 H TYR A 21 -2.790 -4.711 -7.299 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.447 -5.613 -6.587 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -4.437 -3.561 -5.657 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -4.296 -2.881 -7.266 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -7.091 -4.640 -5.464 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.824 -1.146 -7.548 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -9.353 -3.703 -5.268 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -8.085 -0.205 -7.346 1.00 15.00 H new ATOM 0 HH TYR A 21 -10.542 -1.710 -5.366 1.00 15.00 H new ATOM 330 N PHE A 22 -4.842 -4.284 -9.550 1.00 15.00 N ATOM 331 CA PHE A 22 -5.314 -4.200 -10.920 1.00 15.00 C ATOM 332 C PHE A 22 -5.530 -5.592 -11.497 1.00 15.00 C ATOM 333 O PHE A 22 -6.447 -5.815 -12.279 1.00 15.00 O ATOM 334 CB PHE A 22 -4.300 -3.424 -11.760 1.00 15.00 C ATOM 335 CG PHE A 22 -4.601 -3.406 -13.230 1.00 15.00 C ATOM 336 CD1 PHE A 22 -5.789 -2.875 -13.702 1.00 15.00 C ATOM 337 CD2 PHE A 22 -3.688 -3.914 -14.140 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.066 -2.852 -15.058 1.00 15.00 C ATOM 339 CE2 PHE A 22 -3.957 -3.895 -15.495 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.147 -3.364 -15.954 1.00 15.00 C ATOM 0 H PHE A 22 -3.964 -3.793 -9.379 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.269 -3.676 -10.937 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -4.256 -2.397 -11.398 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.312 -3.859 -11.609 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -6.509 -2.474 -13.004 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -2.756 -4.329 -13.786 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -6.997 -2.436 -15.414 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -3.238 -4.295 -16.195 1.00 15.00 H new ATOM 0 HZ PHE A 22 -5.359 -3.349 -17.013 1.00 15.00 H new ATOM 350 N TYR A 23 -4.667 -6.517 -11.105 1.00 15.00 N ATOM 351 CA TYR A 23 -4.735 -7.894 -11.574 1.00 15.00 C ATOM 352 C TYR A 23 -5.790 -8.708 -10.822 1.00 15.00 C ATOM 353 O TYR A 23 -6.744 -9.206 -11.421 1.00 15.00 O ATOM 354 CB TYR A 23 -3.368 -8.545 -11.416 1.00 15.00 C ATOM 355 CG TYR A 23 -2.464 -8.382 -12.617 1.00 15.00 C ATOM 356 CD1 TYR A 23 -2.249 -7.131 -13.182 1.00 15.00 C ATOM 357 CD2 TYR A 23 -1.817 -9.475 -13.178 1.00 15.00 C ATOM 358 CE1 TYR A 23 -1.417 -6.975 -14.273 1.00 15.00 C ATOM 359 CE2 TYR A 23 -0.982 -9.327 -14.269 1.00 15.00 C ATOM 360 CZ TYR A 23 -0.786 -8.075 -14.813 1.00 15.00 C ATOM 361 OH TYR A 23 0.045 -7.922 -15.899 1.00 15.00 O ATOM 0 H TYR A 23 -3.902 -6.336 -10.455 1.00 15.00 H new ATOM 0 HA TYR A 23 -5.027 -7.878 -12.624 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.874 -8.120 -10.542 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.504 -9.608 -11.219 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.741 -6.266 -12.761 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -1.969 -10.457 -12.755 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -1.261 -5.996 -14.701 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -0.486 -10.187 -14.693 1.00 15.00 H new ATOM 0 HH TYR A 23 0.411 -8.794 -16.156 1.00 15.00 H new ATOM 371 N SER A 24 -5.611 -8.831 -9.502 1.00 15.00 N ATOM 372 CA SER A 24 -6.529 -9.562 -8.635 1.00 15.00 C ATOM 373 C SER A 24 -7.955 -9.349 -9.067 1.00 15.00 C ATOM 374 O SER A 24 -8.817 -10.214 -8.905 1.00 15.00 O ATOM 375 CB SER A 24 -6.356 -9.123 -7.181 1.00 15.00 C ATOM 376 OG SER A 24 -6.556 -7.728 -7.041 1.00 15.00 O ATOM 0 H SER A 24 -4.819 -8.422 -9.007 1.00 15.00 H new ATOM 0 HA SER A 24 -6.295 -10.624 -8.715 1.00 15.00 H new ATOM 0 HB2 SER A 24 -7.064 -9.660 -6.549 1.00 15.00 H new ATOM 0 HB3 SER A 24 -5.356 -9.386 -6.835 1.00 15.00 H new ATOM 0 HG SER A 24 -5.872 -7.247 -7.552 1.00 15.00 H new ATOM 382 N HIS A 25 -8.193 -8.160 -9.579 1.00 15.00 N ATOM 383 CA HIS A 25 -9.502 -7.766 -9.997 1.00 15.00 C ATOM 384 C HIS A 25 -9.443 -7.023 -11.329 1.00 15.00 C ATOM 385 O HIS A 25 -10.131 -6.029 -11.547 1.00 15.00 O ATOM 386 CB HIS A 25 -10.095 -6.945 -8.860 1.00 15.00 C ATOM 387 CG HIS A 25 -9.931 -5.468 -8.977 1.00 15.00 C ATOM 388 ND1 HIS A 25 -10.786 -4.676 -9.704 1.00 15.00 N ATOM 389 CD2 HIS A 25 -9.007 -4.639 -8.444 1.00 15.00 C ATOM 390 CE1 HIS A 25 -10.395 -3.425 -9.621 1.00 15.00 C ATOM 391 NE2 HIS A 25 -9.316 -3.369 -8.861 1.00 15.00 N ATOM 0 H HIS A 25 -7.477 -7.446 -9.713 1.00 15.00 H new ATOM 0 HA HIS A 25 -10.148 -8.623 -10.187 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -11.159 -7.170 -8.790 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -9.639 -7.270 -7.925 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -8.181 -4.923 -7.809 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -10.876 -2.582 -10.095 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -8.799 -2.523 -8.624 1.00 15.00 H new ATOM 400 N LEU A 26 -8.605 -7.537 -12.225 1.00 15.00 N ATOM 401 CA LEU A 26 -8.429 -6.950 -13.545 1.00 15.00 C ATOM 402 C LEU A 26 -9.661 -7.137 -14.431 1.00 15.00 C ATOM 403 O LEU A 26 -9.699 -6.639 -15.556 1.00 15.00 O ATOM 404 CB LEU A 26 -7.187 -7.539 -14.212 1.00 15.00 C ATOM 405 CG LEU A 26 -6.290 -6.513 -14.909 1.00 15.00 C ATOM 406 CD1 LEU A 26 -4.825 -6.750 -14.584 1.00 15.00 C ATOM 407 CD2 LEU A 26 -6.502 -6.567 -16.404 1.00 15.00 C ATOM 0 H LEU A 26 -8.034 -8.365 -12.056 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.295 -5.876 -13.417 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -6.600 -8.063 -13.458 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -7.502 -8.283 -14.944 1.00 15.00 H new ATOM 0 HG LEU A 26 -6.563 -5.524 -14.542 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -4.214 -6.005 -15.094 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -4.673 -6.669 -13.508 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -4.535 -7.747 -14.917 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -5.859 -5.833 -16.889 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -6.256 -7.564 -16.771 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -7.544 -6.343 -16.632 1.00 15.00 H new ATOM 419 N SER A 27 -10.678 -7.830 -13.920 1.00 15.00 N ATOM 420 CA SER A 27 -11.907 -8.029 -14.677 1.00 15.00 C ATOM 421 C SER A 27 -12.663 -6.706 -14.764 1.00 15.00 C ATOM 422 O SER A 27 -13.353 -6.426 -15.743 1.00 15.00 O ATOM 423 CB SER A 27 -12.781 -9.096 -14.013 1.00 15.00 C ATOM 424 OG SER A 27 -12.124 -10.350 -13.988 1.00 15.00 O ATOM 0 H SER A 27 -10.674 -8.258 -12.994 1.00 15.00 H new ATOM 0 HA SER A 27 -11.657 -8.372 -15.681 1.00 15.00 H new ATOM 0 HB2 SER A 27 -13.025 -8.789 -12.996 1.00 15.00 H new ATOM 0 HB3 SER A 27 -13.723 -9.186 -14.553 1.00 15.00 H new ATOM 0 HG SER A 27 -12.702 -11.014 -13.557 1.00 15.00 H new ATOM 430 N ASN A 28 -12.498 -5.892 -13.725 1.00 15.00 N ATOM 431 CA ASN A 28 -13.124 -4.579 -13.645 1.00 15.00 C ATOM 432 C ASN A 28 -12.198 -3.627 -12.891 1.00 15.00 C ATOM 433 O ASN A 28 -12.489 -3.217 -11.767 1.00 15.00 O ATOM 434 CB ASN A 28 -14.479 -4.670 -12.940 1.00 15.00 C ATOM 435 CG ASN A 28 -14.360 -5.191 -11.521 1.00 15.00 C ATOM 436 OD1 ASN A 28 -13.807 -6.265 -11.286 1.00 15.00 O ATOM 437 ND2 ASN A 28 -14.882 -4.430 -10.566 1.00 15.00 N ATOM 0 H ASN A 28 -11.925 -6.126 -12.914 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.293 -4.201 -14.653 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -14.944 -3.684 -12.924 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -15.139 -5.324 -13.510 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -14.833 -4.729 -9.592 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -15.331 -3.546 -10.806 1.00 15.00 H new ATOM 444 N PRO A 29 -11.049 -3.287 -13.501 1.00 15.00 N ATOM 445 CA PRO A 29 -10.049 -2.405 -12.889 1.00 15.00 C ATOM 446 C PRO A 29 -10.457 -0.937 -12.902 1.00 15.00 C ATOM 447 O PRO A 29 -9.727 -0.084 -13.408 1.00 15.00 O ATOM 448 CB PRO A 29 -8.816 -2.621 -13.764 1.00 15.00 C ATOM 449 CG PRO A 29 -9.366 -2.982 -15.100 1.00 15.00 C ATOM 450 CD PRO A 29 -10.627 -3.757 -14.833 1.00 15.00 C ATOM 0 HA PRO A 29 -9.899 -2.638 -11.835 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -8.204 -1.721 -13.817 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.182 -3.414 -13.368 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -9.574 -2.090 -15.690 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -8.653 -3.580 -15.667 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.387 -3.557 -15.588 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -10.446 -4.832 -14.840 1.00 15.00 H new ATOM 458 N TYR A 30 -11.620 -0.647 -12.337 1.00 15.00 N ATOM 459 CA TYR A 30 -12.117 0.720 -12.279 1.00 15.00 C ATOM 460 C TYR A 30 -12.387 1.121 -10.832 1.00 15.00 C ATOM 461 O TYR A 30 -13.502 1.500 -10.476 1.00 15.00 O ATOM 462 CB TYR A 30 -13.382 0.863 -13.127 1.00 15.00 C ATOM 463 CG TYR A 30 -13.100 0.888 -14.613 1.00 15.00 C ATOM 464 CD1 TYR A 30 -12.414 -0.154 -15.225 1.00 15.00 C ATOM 465 CD2 TYR A 30 -13.507 1.957 -15.402 1.00 15.00 C ATOM 466 CE1 TYR A 30 -12.142 -0.134 -16.579 1.00 15.00 C ATOM 467 CE2 TYR A 30 -13.239 1.985 -16.758 1.00 15.00 C ATOM 468 CZ TYR A 30 -12.556 0.938 -17.341 1.00 15.00 C ATOM 469 OH TYR A 30 -12.287 0.963 -18.690 1.00 15.00 O ATOM 0 H TYR A 30 -12.237 -1.340 -11.912 1.00 15.00 H new ATOM 0 HA TYR A 30 -11.357 1.388 -12.685 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -14.057 0.036 -12.905 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -13.899 1.780 -12.846 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -12.088 -0.995 -14.631 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -14.041 2.779 -14.949 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -11.608 -0.953 -17.038 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -13.563 2.823 -17.358 1.00 15.00 H new ATOM 0 HH TYR A 30 -12.647 1.787 -19.080 1.00 15.00 H new ATOM 479 N PRO A 31 -11.351 1.038 -9.977 1.00 15.00 N ATOM 480 CA PRO A 31 -11.456 1.388 -8.557 1.00 15.00 C ATOM 481 C PRO A 31 -12.032 2.782 -8.346 1.00 15.00 C ATOM 482 O PRO A 31 -11.512 3.766 -8.873 1.00 15.00 O ATOM 483 CB PRO A 31 -10.005 1.330 -8.053 1.00 15.00 C ATOM 484 CG PRO A 31 -9.156 1.269 -9.280 1.00 15.00 C ATOM 485 CD PRO A 31 -9.994 0.600 -10.326 1.00 15.00 C ATOM 0 HA PRO A 31 -12.129 0.714 -8.027 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -9.763 2.207 -7.452 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -9.844 0.457 -7.421 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -8.858 2.268 -9.599 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -8.241 0.707 -9.094 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.713 0.913 -11.332 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -9.897 -0.485 -10.291 1.00 15.00 H new ATOM 493 N SER A 32 -13.106 2.862 -7.569 1.00 15.00 N ATOM 494 CA SER A 32 -13.746 4.141 -7.285 1.00 15.00 C ATOM 495 C SER A 32 -12.735 5.130 -6.716 1.00 15.00 C ATOM 496 O SER A 32 -11.576 4.784 -6.487 1.00 15.00 O ATOM 497 CB SER A 32 -14.904 3.951 -6.303 1.00 15.00 C ATOM 498 OG SER A 32 -16.154 4.056 -6.962 1.00 15.00 O ATOM 0 H SER A 32 -13.551 2.059 -7.125 1.00 15.00 H new ATOM 0 HA SER A 32 -14.139 4.542 -8.219 1.00 15.00 H new ATOM 0 HB2 SER A 32 -14.823 2.975 -5.824 1.00 15.00 H new ATOM 0 HB3 SER A 32 -14.842 4.700 -5.513 1.00 15.00 H new ATOM 0 HG SER A 32 -16.877 3.929 -6.313 1.00 15.00 H new ATOM 504 N GLU A 33 -13.178 6.360 -6.488 1.00 15.00 N ATOM 505 CA GLU A 33 -12.307 7.393 -5.944 1.00 15.00 C ATOM 506 C GLU A 33 -11.653 6.927 -4.647 1.00 15.00 C ATOM 507 O GLU A 33 -10.464 7.146 -4.427 1.00 15.00 O ATOM 508 CB GLU A 33 -13.098 8.680 -5.697 1.00 15.00 C ATOM 509 CG GLU A 33 -14.402 8.458 -4.950 1.00 15.00 C ATOM 510 CD GLU A 33 -15.565 9.205 -5.573 1.00 15.00 C ATOM 511 OE1 GLU A 33 -15.550 9.407 -6.805 1.00 15.00 O ATOM 512 OE2 GLU A 33 -16.491 9.588 -4.827 1.00 15.00 O ATOM 0 H GLU A 33 -14.134 6.666 -6.671 1.00 15.00 H new ATOM 0 HA GLU A 33 -11.522 7.592 -6.674 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -12.478 9.375 -5.130 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -13.314 9.154 -6.655 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -14.628 7.392 -4.930 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -14.282 8.778 -3.915 1.00 15.00 H new ATOM 519 N GLU A 34 -12.442 6.284 -3.793 1.00 15.00 N ATOM 520 CA GLU A 34 -11.944 5.788 -2.514 1.00 15.00 C ATOM 521 C GLU A 34 -10.772 4.830 -2.705 1.00 15.00 C ATOM 522 O GLU A 34 -9.704 5.022 -2.128 1.00 15.00 O ATOM 523 CB GLU A 34 -13.067 5.090 -1.746 1.00 15.00 C ATOM 524 CG GLU A 34 -12.705 4.758 -0.308 1.00 15.00 C ATOM 525 CD GLU A 34 -13.490 5.581 0.695 1.00 15.00 C ATOM 526 OE1 GLU A 34 -14.615 5.170 1.049 1.00 15.00 O ATOM 527 OE2 GLU A 34 -12.979 6.635 1.129 1.00 15.00 O ATOM 0 H GLU A 34 -13.430 6.094 -3.963 1.00 15.00 H new ATOM 0 HA GLU A 34 -11.590 6.644 -1.940 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -13.951 5.728 -1.751 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -13.335 4.170 -2.266 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -12.888 3.699 -0.126 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -11.639 4.928 -0.157 1.00 15.00 H new ATOM 534 N ALA A 35 -10.980 3.792 -3.511 1.00 15.00 N ATOM 535 CA ALA A 35 -9.942 2.801 -3.770 1.00 15.00 C ATOM 536 C ALA A 35 -8.648 3.456 -4.242 1.00 15.00 C ATOM 537 O ALA A 35 -7.578 3.208 -3.688 1.00 15.00 O ATOM 538 CB ALA A 35 -10.427 1.789 -4.797 1.00 15.00 C ATOM 0 H ALA A 35 -11.860 3.616 -3.996 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.730 2.286 -2.833 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.643 1.054 -4.982 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -11.316 1.284 -4.419 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.670 2.303 -5.727 1.00 15.00 H new ATOM 544 N LYS A 36 -8.753 4.293 -5.267 1.00 15.00 N ATOM 545 CA LYS A 36 -7.591 4.983 -5.811 1.00 15.00 C ATOM 546 C LYS A 36 -6.970 5.889 -4.752 1.00 15.00 C ATOM 547 O LYS A 36 -5.819 5.695 -4.360 1.00 15.00 O ATOM 548 CB LYS A 36 -8.001 5.779 -7.058 1.00 15.00 C ATOM 549 CG LYS A 36 -7.076 6.935 -7.404 1.00 15.00 C ATOM 550 CD LYS A 36 -7.726 8.272 -7.088 1.00 15.00 C ATOM 551 CE LYS A 36 -8.908 8.547 -8.003 1.00 15.00 C ATOM 552 NZ LYS A 36 -9.885 9.484 -7.381 1.00 15.00 N ATOM 0 H LYS A 36 -9.631 4.510 -5.738 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.838 4.251 -6.103 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -8.045 5.099 -7.909 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -9.008 6.169 -6.909 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -6.145 6.839 -6.845 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -6.818 6.894 -8.462 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -8.059 8.280 -6.050 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -6.990 9.069 -7.193 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -8.550 8.967 -8.943 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -9.407 7.608 -8.243 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -10.770 9.476 -7.928 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -10.079 9.185 -6.404 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -9.489 10.446 -7.376 1.00 15.00 H new ATOM 566 N GLU A 37 -7.735 6.867 -4.279 1.00 15.00 N ATOM 567 CA GLU A 37 -7.244 7.777 -3.252 1.00 15.00 C ATOM 568 C GLU A 37 -6.698 6.988 -2.068 1.00 15.00 C ATOM 569 O GLU A 37 -5.729 7.397 -1.429 1.00 15.00 O ATOM 570 CB GLU A 37 -8.358 8.719 -2.789 1.00 15.00 C ATOM 571 CG GLU A 37 -8.249 10.120 -3.367 1.00 15.00 C ATOM 572 CD GLU A 37 -7.335 11.017 -2.553 1.00 15.00 C ATOM 573 OE1 GLU A 37 -7.785 11.532 -1.508 1.00 15.00 O ATOM 574 OE2 GLU A 37 -6.170 11.203 -2.963 1.00 15.00 O ATOM 0 H GLU A 37 -8.690 7.049 -4.588 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.440 8.377 -3.679 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.322 8.294 -3.069 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -8.341 8.781 -1.701 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -7.876 10.059 -4.389 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -9.242 10.567 -3.416 1.00 15.00 H new ATOM 581 N GLU A 38 -7.322 5.845 -1.792 1.00 15.00 N ATOM 582 CA GLU A 38 -6.898 4.985 -0.694 1.00 15.00 C ATOM 583 C GLU A 38 -5.462 4.523 -0.906 1.00 15.00 C ATOM 584 O GLU A 38 -4.579 4.822 -0.102 1.00 15.00 O ATOM 585 CB GLU A 38 -7.823 3.772 -0.576 1.00 15.00 C ATOM 586 CG GLU A 38 -9.032 4.011 0.315 1.00 15.00 C ATOM 587 CD GLU A 38 -8.753 3.700 1.772 1.00 15.00 C ATOM 588 OE1 GLU A 38 -8.208 2.612 2.053 1.00 15.00 O ATOM 589 OE2 GLU A 38 -9.079 4.545 2.633 1.00 15.00 O ATOM 0 H GLU A 38 -8.124 5.494 -2.316 1.00 15.00 H new ATOM 0 HA GLU A 38 -6.952 5.559 0.231 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.166 3.489 -1.571 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -7.254 2.929 -0.184 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -9.347 5.051 0.223 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -9.862 3.395 -0.032 1.00 15.00 H new ATOM 596 N LEU A 39 -5.229 3.805 -2.003 1.00 15.00 N ATOM 597 CA LEU A 39 -3.891 3.320 -2.322 1.00 15.00 C ATOM 598 C LEU A 39 -2.914 4.484 -2.376 1.00 15.00 C ATOM 599 O LEU A 39 -1.772 4.381 -1.927 1.00 15.00 O ATOM 600 CB LEU A 39 -3.890 2.590 -3.666 1.00 15.00 C ATOM 601 CG LEU A 39 -4.930 1.477 -3.803 1.00 15.00 C ATOM 602 CD1 LEU A 39 -5.100 1.083 -5.262 1.00 15.00 C ATOM 603 CD2 LEU A 39 -4.530 0.272 -2.966 1.00 15.00 C ATOM 0 H LEU A 39 -5.946 3.548 -2.682 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.583 2.624 -1.542 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -4.056 3.320 -4.458 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -2.900 2.163 -3.829 1.00 15.00 H new ATOM 0 HG LEU A 39 -5.886 1.849 -3.436 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -5.844 0.290 -5.340 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.430 1.948 -5.836 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -4.148 0.728 -5.656 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -5.280 -0.511 -3.074 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -3.564 -0.102 -3.305 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -4.459 0.564 -1.918 1.00 15.00 H new ATOM 615 N ALA A 40 -3.382 5.597 -2.933 1.00 15.00 N ATOM 616 CA ALA A 40 -2.563 6.794 -3.054 1.00 15.00 C ATOM 617 C ALA A 40 -1.904 7.156 -1.725 1.00 15.00 C ATOM 618 O ALA A 40 -0.770 7.635 -1.693 1.00 15.00 O ATOM 619 CB ALA A 40 -3.407 7.955 -3.556 1.00 15.00 C ATOM 0 H ALA A 40 -4.326 5.693 -3.308 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.771 6.588 -3.774 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -2.785 8.846 -3.643 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -3.824 7.707 -4.532 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.218 8.146 -2.853 1.00 15.00 H new ATOM 625 N LYS A 41 -2.625 6.930 -0.629 1.00 15.00 N ATOM 626 CA LYS A 41 -2.111 7.238 0.703 1.00 15.00 C ATOM 627 C LYS A 41 -1.043 6.238 1.134 1.00 15.00 C ATOM 628 O LYS A 41 -0.059 6.608 1.775 1.00 15.00 O ATOM 629 CB LYS A 41 -3.249 7.250 1.730 1.00 15.00 C ATOM 630 CG LYS A 41 -4.460 8.069 1.306 1.00 15.00 C ATOM 631 CD LYS A 41 -4.057 9.382 0.647 1.00 15.00 C ATOM 632 CE LYS A 41 -3.225 10.244 1.583 1.00 15.00 C ATOM 633 NZ LYS A 41 -4.077 11.078 2.474 1.00 15.00 N ATOM 0 H LYS A 41 -3.565 6.535 -0.637 1.00 15.00 H new ATOM 0 HA LYS A 41 -1.657 8.228 0.656 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -3.565 6.224 1.918 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -2.869 7.644 2.673 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.067 7.487 0.613 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -5.081 8.276 2.177 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -3.489 9.176 -0.260 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -4.951 9.928 0.346 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -2.582 9.606 2.189 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -2.571 10.890 0.997 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -3.472 11.651 3.096 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -4.673 11.706 1.897 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -4.683 10.461 3.052 1.00 15.00 H new ATOM 647 N LYS A 42 -1.241 4.967 0.787 1.00 15.00 N ATOM 648 CA LYS A 42 -0.290 3.918 1.148 1.00 15.00 C ATOM 649 C LYS A 42 1.144 4.351 0.860 1.00 15.00 C ATOM 650 O LYS A 42 2.006 4.306 1.737 1.00 15.00 O ATOM 651 CB LYS A 42 -0.607 2.629 0.385 1.00 15.00 C ATOM 652 CG LYS A 42 -1.177 1.528 1.262 1.00 15.00 C ATOM 653 CD LYS A 42 -2.506 1.023 0.727 1.00 15.00 C ATOM 654 CE LYS A 42 -3.454 0.648 1.854 1.00 15.00 C ATOM 655 NZ LYS A 42 -4.463 1.713 2.110 1.00 15.00 N ATOM 0 H LYS A 42 -2.049 4.640 0.258 1.00 15.00 H new ATOM 0 HA LYS A 42 -0.384 3.735 2.218 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -1.318 2.853 -0.410 1.00 15.00 H new ATOM 0 HB3 LYS A 42 0.303 2.267 -0.093 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -0.468 0.702 1.318 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -1.311 1.902 2.277 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -2.965 1.792 0.105 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -2.337 0.156 0.089 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -3.964 -0.283 1.605 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -2.882 0.464 2.763 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -5.090 1.418 2.886 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -3.978 2.595 2.373 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -5.027 1.871 1.250 1.00 15.00 H new ATOM 669 N CYS A 43 1.391 4.770 -0.376 1.00 15.00 N ATOM 670 CA CYS A 43 2.724 5.211 -0.778 1.00 15.00 C ATOM 671 C CYS A 43 2.887 6.724 -0.621 1.00 15.00 C ATOM 672 O CYS A 43 3.993 7.250 -0.749 1.00 15.00 O ATOM 673 CB CYS A 43 3.018 4.794 -2.222 1.00 15.00 C ATOM 674 SG CYS A 43 1.646 5.049 -3.369 1.00 15.00 S ATOM 0 H CYS A 43 0.690 4.814 -1.115 1.00 15.00 H new ATOM 0 HA CYS A 43 3.442 4.726 -0.117 1.00 15.00 H new ATOM 0 HB2 CYS A 43 3.883 5.353 -2.579 1.00 15.00 H new ATOM 0 HB3 CYS A 43 3.293 3.739 -2.233 1.00 15.00 H new ATOM 0 HG CYS A 43 0.648 4.290 -3.027 1.00 15.00 H new ATOM 680 N GLY A 44 1.787 7.420 -0.342 1.00 15.00 N ATOM 681 CA GLY A 44 1.845 8.863 -0.171 1.00 15.00 C ATOM 682 C GLY A 44 2.362 9.579 -1.405 1.00 15.00 C ATOM 683 O GLY A 44 3.106 10.554 -1.300 1.00 15.00 O ATOM 0 H GLY A 44 0.859 7.012 -0.231 1.00 15.00 H new ATOM 0 HA2 GLY A 44 0.850 9.236 0.070 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.488 9.099 0.677 1.00 15.00 H new ATOM 687 N ILE A 45 1.972 9.087 -2.574 1.00 15.00 N ATOM 688 CA ILE A 45 2.399 9.674 -3.837 1.00 15.00 C ATOM 689 C ILE A 45 1.377 10.691 -4.361 1.00 15.00 C ATOM 690 O ILE A 45 0.871 11.523 -3.609 1.00 15.00 O ATOM 691 CB ILE A 45 2.669 8.560 -4.887 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.390 7.800 -5.332 1.00 15.00 C ATOM 693 CG2 ILE A 45 3.688 7.575 -4.337 1.00 15.00 C ATOM 694 CD1 ILE A 45 0.155 7.977 -4.462 1.00 15.00 C ATOM 0 H ILE A 45 1.358 8.279 -2.673 1.00 15.00 H new ATOM 0 HA ILE A 45 3.329 10.214 -3.659 1.00 15.00 H new ATOM 0 HB ILE A 45 3.056 9.058 -5.776 1.00 15.00 H new ATOM 0 HG12 ILE A 45 1.141 8.116 -6.345 1.00 15.00 H new ATOM 0 HG13 ILE A 45 1.624 6.737 -5.378 1.00 15.00 H new ATOM 0 HG21 ILE A 45 3.875 6.795 -5.075 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.619 8.099 -4.118 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.302 7.124 -3.423 1.00 15.00 H new ATOM 0 HD11 ILE A 45 -0.669 7.397 -4.878 1.00 15.00 H new ATOM 0 HD12 ILE A 45 0.369 7.630 -3.451 1.00 15.00 H new ATOM 0 HD13 ILE A 45 -0.122 9.031 -4.433 1.00 15.00 H new ATOM 706 N THR A 46 1.057 10.584 -5.636 1.00 15.00 N ATOM 707 CA THR A 46 0.086 11.424 -6.283 1.00 15.00 C ATOM 708 C THR A 46 -0.750 10.520 -7.133 1.00 15.00 C ATOM 709 O THR A 46 -0.237 9.674 -7.865 1.00 15.00 O ATOM 710 CB THR A 46 0.720 12.510 -7.138 1.00 15.00 C ATOM 711 OG1 THR A 46 1.623 11.954 -8.077 1.00 15.00 O ATOM 712 CG2 THR A 46 1.468 13.551 -6.335 1.00 15.00 C ATOM 0 H THR A 46 1.478 9.894 -6.258 1.00 15.00 H new ATOM 0 HA THR A 46 -0.504 11.948 -5.531 1.00 15.00 H new ATOM 0 HB THR A 46 -0.115 12.999 -7.640 1.00 15.00 H new ATOM 0 HG1 THR A 46 2.017 12.671 -8.616 1.00 15.00 H new ATOM 0 HG21 THR A 46 1.894 14.294 -7.009 1.00 15.00 H new ATOM 0 HG22 THR A 46 0.781 14.040 -5.644 1.00 15.00 H new ATOM 0 HG23 THR A 46 2.268 13.071 -5.772 1.00 15.00 H new ATOM 720 N VAL A 47 -2.031 10.649 -6.977 1.00 15.00 N ATOM 721 CA VAL A 47 -2.954 9.809 -7.653 1.00 15.00 C ATOM 722 C VAL A 47 -2.704 9.684 -9.128 1.00 15.00 C ATOM 723 O VAL A 47 -2.912 8.619 -9.683 1.00 15.00 O ATOM 724 CB VAL A 47 -4.367 10.254 -7.341 1.00 15.00 C ATOM 725 CG1 VAL A 47 -5.271 10.208 -8.553 1.00 15.00 C ATOM 726 CG2 VAL A 47 -4.831 9.358 -6.247 1.00 15.00 C ATOM 0 H VAL A 47 -2.463 11.347 -6.371 1.00 15.00 H new ATOM 0 HA VAL A 47 -2.807 8.797 -7.275 1.00 15.00 H new ATOM 0 HB VAL A 47 -4.394 11.299 -7.034 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -6.272 10.537 -8.273 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -4.876 10.866 -9.327 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -5.318 9.188 -8.934 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -5.851 9.623 -5.968 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -4.805 8.323 -6.589 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.177 9.471 -5.382 1.00 15.00 H new ATOM 736 N SER A 48 -2.237 10.724 -9.774 1.00 15.00 N ATOM 737 CA SER A 48 -1.969 10.592 -11.195 1.00 15.00 C ATOM 738 C SER A 48 -1.007 9.429 -11.404 1.00 15.00 C ATOM 739 O SER A 48 -1.051 8.750 -12.429 1.00 15.00 O ATOM 740 CB SER A 48 -1.414 11.888 -11.789 1.00 15.00 C ATOM 741 OG SER A 48 -0.797 12.684 -10.791 1.00 15.00 O ATOM 0 H SER A 48 -2.039 11.637 -9.365 1.00 15.00 H new ATOM 0 HA SER A 48 -2.904 10.390 -11.718 1.00 15.00 H new ATOM 0 HB2 SER A 48 -0.691 11.653 -12.570 1.00 15.00 H new ATOM 0 HB3 SER A 48 -2.220 12.450 -12.260 1.00 15.00 H new ATOM 0 HG SER A 48 -0.449 13.505 -11.197 1.00 15.00 H new ATOM 747 N GLN A 49 -0.189 9.154 -10.385 1.00 15.00 N ATOM 748 CA GLN A 49 0.712 8.014 -10.436 1.00 15.00 C ATOM 749 C GLN A 49 -0.160 6.772 -10.517 1.00 15.00 C ATOM 750 O GLN A 49 0.089 5.859 -11.299 1.00 15.00 O ATOM 751 CB GLN A 49 1.606 7.966 -9.194 1.00 15.00 C ATOM 752 CG GLN A 49 2.291 9.286 -8.886 1.00 15.00 C ATOM 753 CD GLN A 49 3.651 9.405 -9.546 1.00 15.00 C ATOM 754 OE1 GLN A 49 4.530 8.569 -9.338 1.00 15.00 O ATOM 755 NE2 GLN A 49 3.831 10.449 -10.347 1.00 15.00 N ATOM 0 H GLN A 49 -0.136 9.702 -9.526 1.00 15.00 H new ATOM 0 HA GLN A 49 1.375 8.084 -11.298 1.00 15.00 H new ATOM 0 HB2 GLN A 49 1.004 7.669 -8.335 1.00 15.00 H new ATOM 0 HB3 GLN A 49 2.365 7.196 -9.333 1.00 15.00 H new ATOM 0 HG2 GLN A 49 1.656 10.107 -9.220 1.00 15.00 H new ATOM 0 HG3 GLN A 49 2.405 9.389 -7.807 1.00 15.00 H new ATOM 0 HE21 GLN A 49 3.074 11.118 -10.491 1.00 15.00 H new ATOM 0 HE22 GLN A 49 4.726 10.582 -10.818 1.00 15.00 H new ATOM 764 N VAL A 50 -1.235 6.804 -9.730 1.00 15.00 N ATOM 765 CA VAL A 50 -2.232 5.758 -9.708 1.00 15.00 C ATOM 766 C VAL A 50 -3.198 6.008 -10.862 1.00 15.00 C ATOM 767 O VAL A 50 -3.323 5.190 -11.769 1.00 15.00 O ATOM 768 CB VAL A 50 -3.002 5.760 -8.367 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.125 4.734 -8.368 1.00 15.00 C ATOM 770 CG2 VAL A 50 -2.048 5.517 -7.205 1.00 15.00 C ATOM 0 H VAL A 50 -1.432 7.570 -9.086 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.750 4.786 -9.812 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.456 6.743 -8.244 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.645 4.763 -7.410 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.827 4.964 -9.169 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.709 3.739 -8.525 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.606 5.522 -6.269 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.559 4.551 -7.331 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.295 6.304 -7.182 1.00 15.00 H new ATOM 780 N SER A 51 -3.854 7.173 -10.831 1.00 15.00 N ATOM 781 CA SER A 51 -4.786 7.570 -11.881 1.00 15.00 C ATOM 782 C SER A 51 -4.295 7.129 -13.262 1.00 15.00 C ATOM 783 O SER A 51 -5.044 6.543 -14.043 1.00 15.00 O ATOM 784 CB SER A 51 -5.002 9.089 -11.852 1.00 15.00 C ATOM 785 OG SER A 51 -4.636 9.698 -13.081 1.00 15.00 O ATOM 0 H SER A 51 -3.752 7.859 -10.083 1.00 15.00 H new ATOM 0 HA SER A 51 -5.736 7.071 -11.691 1.00 15.00 H new ATOM 0 HB2 SER A 51 -6.049 9.303 -11.638 1.00 15.00 H new ATOM 0 HB3 SER A 51 -4.416 9.524 -11.042 1.00 15.00 H new ATOM 0 HG SER A 51 -4.789 10.664 -13.025 1.00 15.00 H new ATOM 791 N ASN A 52 -3.032 7.423 -13.550 1.00 15.00 N ATOM 792 CA ASN A 52 -2.429 7.068 -14.835 1.00 15.00 C ATOM 793 C ASN A 52 -2.063 5.583 -14.918 1.00 15.00 C ATOM 794 O ASN A 52 -2.307 4.934 -15.936 1.00 15.00 O ATOM 795 CB ASN A 52 -1.186 7.922 -15.089 1.00 15.00 C ATOM 796 CG ASN A 52 -0.959 8.180 -16.566 1.00 15.00 C ATOM 797 OD1 ASN A 52 0.028 7.726 -17.144 1.00 15.00 O ATOM 798 ND2 ASN A 52 -1.876 8.918 -17.184 1.00 15.00 N ATOM 0 H ASN A 52 -2.402 7.908 -12.911 1.00 15.00 H new ATOM 0 HA ASN A 52 -3.176 7.265 -15.604 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -1.289 8.874 -14.567 1.00 15.00 H new ATOM 0 HB3 ASN A 52 -0.312 7.422 -14.671 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -1.777 9.128 -18.177 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -2.679 9.274 -16.665 1.00 15.00 H new ATOM 805 N TRP A 53 -1.455 5.056 -13.856 1.00 15.00 N ATOM 806 CA TRP A 53 -1.028 3.654 -13.823 1.00 15.00 C ATOM 807 C TRP A 53 -2.094 2.708 -14.356 1.00 15.00 C ATOM 808 O TRP A 53 -1.790 1.763 -15.085 1.00 15.00 O ATOM 809 CB TRP A 53 -0.693 3.230 -12.397 1.00 15.00 C ATOM 810 CG TRP A 53 -0.088 1.863 -12.319 1.00 15.00 C ATOM 811 CD1 TRP A 53 1.228 1.550 -12.135 1.00 15.00 C ATOM 812 CD2 TRP A 53 -0.786 0.620 -12.426 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.390 0.185 -12.122 1.00 15.00 N ATOM 814 CE2 TRP A 53 0.166 -0.408 -12.299 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.125 0.280 -12.616 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.184 -1.755 -12.358 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.471 -1.053 -12.675 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.504 -2.058 -12.546 1.00 15.00 C ATOM 0 H TRP A 53 -1.246 5.578 -13.005 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.148 3.589 -14.464 1.00 15.00 H new ATOM 0 HB2 TRP A 53 -0.002 3.952 -11.962 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.601 3.254 -11.794 1.00 15.00 H new ATOM 0 HD1 TRP A 53 2.025 2.269 -12.017 1.00 15.00 H new ATOM 0 HE1 TRP A 53 2.276 -0.306 -12.001 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -2.878 1.048 -12.715 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.560 -2.532 -12.259 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.505 -1.327 -12.823 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -1.807 -3.093 -12.596 1.00 15.00 H new ATOM 829 N PHE A 54 -3.333 2.939 -13.956 1.00 15.00 N ATOM 830 CA PHE A 54 -4.430 2.076 -14.360 1.00 15.00 C ATOM 831 C PHE A 54 -4.889 2.374 -15.782 1.00 15.00 C ATOM 832 O PHE A 54 -5.117 1.463 -16.575 1.00 15.00 O ATOM 833 CB PHE A 54 -5.603 2.219 -13.388 1.00 15.00 C ATOM 834 CG PHE A 54 -5.254 1.850 -11.973 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.282 2.555 -11.284 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.893 0.802 -11.334 1.00 15.00 C ATOM 837 CE1 PHE A 54 -3.951 2.227 -9.988 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.569 0.465 -10.034 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.596 1.179 -9.358 1.00 15.00 C ATOM 0 H PHE A 54 -3.604 3.716 -13.353 1.00 15.00 H new ATOM 0 HA PHE A 54 -4.066 1.049 -14.337 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -5.960 3.249 -13.410 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.425 1.589 -13.728 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -3.775 3.375 -11.771 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.653 0.241 -11.857 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -3.190 2.787 -9.465 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -6.075 -0.355 -9.546 1.00 15.00 H new ATOM 0 HZ PHE A 54 -4.341 0.919 -8.341 1.00 15.00 H new ATOM 849 N GLY A 55 -5.033 3.654 -16.090 1.00 15.00 N ATOM 850 CA GLY A 55 -5.478 4.052 -17.413 1.00 15.00 C ATOM 851 C GLY A 55 -4.480 3.723 -18.511 1.00 15.00 C ATOM 852 O GLY A 55 -4.811 3.795 -19.694 1.00 15.00 O ATOM 0 H GLY A 55 -4.850 4.426 -15.449 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -6.425 3.559 -17.633 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -5.669 5.125 -17.416 1.00 15.00 H new ATOM 856 N ASN A 56 -3.259 3.357 -18.129 1.00 15.00 N ATOM 857 CA ASN A 56 -2.231 3.018 -19.098 1.00 15.00 C ATOM 858 C ASN A 56 -2.147 1.510 -19.286 1.00 15.00 C ATOM 859 O ASN A 56 -2.204 1.025 -20.406 1.00 15.00 O ATOM 860 CB ASN A 56 -0.873 3.612 -18.686 1.00 15.00 C ATOM 861 CG ASN A 56 -0.025 2.674 -17.846 1.00 15.00 C ATOM 862 OD1 ASN A 56 0.382 1.606 -18.302 1.00 15.00 O ATOM 863 ND2 ASN A 56 0.253 3.078 -16.613 1.00 15.00 N ATOM 0 H ASN A 56 -2.962 3.289 -17.156 1.00 15.00 H new ATOM 0 HA ASN A 56 -2.503 3.457 -20.058 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -0.318 3.883 -19.584 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -1.044 4.532 -18.127 1.00 15.00 H new ATOM 0 HD21 ASN A 56 0.825 2.495 -16.002 1.00 15.00 H new ATOM 0 HD22 ASN A 56 -0.106 3.971 -16.276 1.00 15.00 H new ATOM 870 N LYS A 57 -2.020 0.775 -18.180 1.00 15.00 N ATOM 871 CA LYS A 57 -1.930 -0.683 -18.233 1.00 15.00 C ATOM 872 C LYS A 57 -3.057 -1.264 -19.069 1.00 15.00 C ATOM 873 O LYS A 57 -2.921 -2.345 -19.641 1.00 15.00 O ATOM 874 CB LYS A 57 -1.957 -1.271 -16.822 1.00 15.00 C ATOM 875 CG LYS A 57 -1.094 -2.511 -16.661 1.00 15.00 C ATOM 876 CD LYS A 57 0.298 -2.159 -16.161 1.00 15.00 C ATOM 877 CE LYS A 57 0.955 -3.341 -15.467 1.00 15.00 C ATOM 878 NZ LYS A 57 2.211 -2.948 -14.771 1.00 15.00 N ATOM 0 H LYS A 57 -1.977 1.166 -17.239 1.00 15.00 H new ATOM 0 HA LYS A 57 -0.984 -0.948 -18.704 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -1.622 -0.512 -16.115 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -2.986 -1.519 -16.561 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -1.570 -3.199 -15.962 1.00 15.00 H new ATOM 0 HG3 LYS A 57 -1.018 -3.030 -17.617 1.00 15.00 H new ATOM 0 HD2 LYS A 57 0.917 -1.838 -16.999 1.00 15.00 H new ATOM 0 HD3 LYS A 57 0.236 -1.318 -15.470 1.00 15.00 H new ATOM 0 HE2 LYS A 57 0.260 -3.771 -14.746 1.00 15.00 H new ATOM 0 HE3 LYS A 57 1.174 -4.117 -16.201 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 2.803 -3.790 -14.622 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 2.729 -2.259 -15.352 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 1.979 -2.521 -13.852 1.00 15.00 H new