USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=17 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 19 ASN :FLIP amide:sc= -0.173 F(o=-1.1,f=-0.26) USER MOD Set 1.2: A 57 LYS NZ :NH3+ -162:sc= -0.0827 (180deg=-0.689) USER MOD Set 2.1: A 46 THR OG1 : rot 180:sc= -2.47 USER MOD Set 2.2: A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN :FLIP amide:sc= -0.998 F(o=-2.6,f=-1) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 30:sc= -2.13! 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 : no HD1:sc= 0 X(o=0,f=-0.019) 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= 0.00392 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+ -171:sc= 0 (180deg=-0.0751) USER MOD Single : A 43 CYS SG : rot -130:sc= -0.643 USER MOD Single : A 49 GLN : amide:sc=-0.00161 X(o=-0.0016,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 ASN :FLIP amide:sc= -0.412 F(o=-1.3,f=-0.41) USER MOD Single : A 56 ASN :FLIP amide:sc= -0.128 F(o=-1.3,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 7.678 -1.144 -4.707 1.00 15.00 N ATOM 187 CA GLN A 13 6.789 -2.239 -4.356 1.00 15.00 C ATOM 188 C GLN A 13 5.327 -1.903 -4.659 1.00 15.00 C ATOM 189 O GLN A 13 4.529 -2.794 -4.948 1.00 15.00 O ATOM 190 CB GLN A 13 6.988 -2.626 -2.888 1.00 15.00 C ATOM 191 CG GLN A 13 5.808 -2.301 -2.014 1.00 15.00 C ATOM 192 CD GLN A 13 4.888 -3.490 -1.803 1.00 15.00 C ATOM 193 OE1 GLN A 13 4.709 -4.298 -2.845 1.00 15.00 O flip ATOM 194 NE2 GLN A 13 4.345 -3.682 -0.715 1.00 15.00 N flip ATOM 0 HA GLN A 13 7.044 -3.099 -4.976 1.00 15.00 H new ATOM 0 HB2 GLN A 13 7.191 -3.695 -2.827 1.00 15.00 H new ATOM 0 HB3 GLN A 13 7.868 -2.112 -2.502 1.00 15.00 H new ATOM 0 HG2 GLN A 13 6.165 -1.947 -1.047 1.00 15.00 H new ATOM 0 HG3 GLN A 13 5.242 -1.485 -2.463 1.00 15.00 H new ATOM 0 HE21 GLN A 13 4.510 -3.037 0.058 1.00 15.00 H new ATOM 0 HE22 GLN A 13 3.730 -4.486 -0.587 1.00 15.00 H new ATOM 203 N ALA A 14 4.976 -0.622 -4.586 1.00 15.00 N ATOM 204 CA ALA A 14 3.603 -0.193 -4.853 1.00 15.00 C ATOM 205 C ALA A 14 3.081 -0.815 -6.143 1.00 15.00 C ATOM 206 O ALA A 14 1.928 -1.230 -6.223 1.00 15.00 O ATOM 207 CB ALA A 14 3.522 1.324 -4.925 1.00 15.00 C ATOM 0 H ALA A 14 5.617 0.134 -4.346 1.00 15.00 H new ATOM 0 HA ALA A 14 2.975 -0.536 -4.030 1.00 15.00 H new ATOM 0 HB1 ALA A 14 2.493 1.624 -5.124 1.00 15.00 H new ATOM 0 HB2 ALA A 14 3.848 1.751 -3.976 1.00 15.00 H new ATOM 0 HB3 ALA A 14 4.167 1.685 -5.726 1.00 15.00 H new ATOM 213 N THR A 15 3.946 -0.896 -7.145 1.00 15.00 N ATOM 214 CA THR A 15 3.580 -1.492 -8.424 1.00 15.00 C ATOM 215 C THR A 15 2.985 -2.876 -8.198 1.00 15.00 C ATOM 216 O THR A 15 2.115 -3.320 -8.943 1.00 15.00 O ATOM 217 CB THR A 15 4.822 -1.588 -9.314 1.00 15.00 C ATOM 218 OG1 THR A 15 4.851 -0.534 -10.258 1.00 15.00 O ATOM 219 CG2 THR A 15 4.937 -2.894 -10.075 1.00 15.00 C ATOM 0 H THR A 15 4.907 -0.556 -7.097 1.00 15.00 H new ATOM 0 HA THR A 15 2.835 -0.868 -8.917 1.00 15.00 H new ATOM 0 HB THR A 15 5.663 -1.524 -8.623 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.654 -0.615 -10.814 1.00 15.00 H new ATOM 0 HG21 THR A 15 5.843 -2.883 -10.682 1.00 15.00 H new ATOM 0 HG22 THR A 15 4.983 -3.723 -9.369 1.00 15.00 H new ATOM 0 HG23 THR A 15 4.068 -3.016 -10.722 1.00 15.00 H new ATOM 227 N GLU A 16 3.450 -3.536 -7.146 1.00 15.00 N ATOM 228 CA GLU A 16 2.954 -4.859 -6.795 1.00 15.00 C ATOM 229 C GLU A 16 1.607 -4.707 -6.115 1.00 15.00 C ATOM 230 O GLU A 16 0.705 -5.527 -6.281 1.00 15.00 O ATOM 231 CB GLU A 16 3.938 -5.583 -5.875 1.00 15.00 C ATOM 232 CG GLU A 16 5.329 -5.733 -6.469 1.00 15.00 C ATOM 233 CD GLU A 16 5.405 -6.841 -7.502 1.00 15.00 C ATOM 234 OE1 GLU A 16 4.748 -6.715 -8.556 1.00 15.00 O ATOM 235 OE2 GLU A 16 6.122 -7.834 -7.256 1.00 15.00 O ATOM 0 H GLU A 16 4.171 -3.176 -6.520 1.00 15.00 H new ATOM 0 HA GLU A 16 2.847 -5.458 -7.699 1.00 15.00 H new ATOM 0 HB2 GLU A 16 4.011 -5.038 -4.934 1.00 15.00 H new ATOM 0 HB3 GLU A 16 3.543 -6.572 -5.641 1.00 15.00 H new ATOM 0 HG2 GLU A 16 5.627 -4.791 -6.929 1.00 15.00 H new ATOM 0 HG3 GLU A 16 6.041 -5.937 -5.670 1.00 15.00 H new ATOM 242 N ILE A 17 1.481 -3.614 -5.376 1.00 15.00 N ATOM 243 CA ILE A 17 0.255 -3.278 -4.685 1.00 15.00 C ATOM 244 C ILE A 17 -0.812 -2.939 -5.714 1.00 15.00 C ATOM 245 O ILE A 17 -1.968 -3.345 -5.607 1.00 15.00 O ATOM 246 CB ILE A 17 0.490 -2.058 -3.763 1.00 15.00 C ATOM 247 CG1 ILE A 17 1.120 -2.472 -2.428 1.00 15.00 C ATOM 248 CG2 ILE A 17 -0.805 -1.293 -3.528 1.00 15.00 C ATOM 249 CD1 ILE A 17 0.770 -3.872 -1.984 1.00 15.00 C ATOM 0 H ILE A 17 2.231 -2.936 -5.242 1.00 15.00 H new ATOM 0 HA ILE A 17 -0.068 -4.124 -4.079 1.00 15.00 H new ATOM 0 HB ILE A 17 1.192 -1.398 -4.272 1.00 15.00 H new ATOM 0 HG12 ILE A 17 2.204 -2.390 -2.510 1.00 15.00 H new ATOM 0 HG13 ILE A 17 0.804 -1.769 -1.657 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -0.611 -0.441 -2.877 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.197 -0.939 -4.482 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -1.536 -1.951 -3.057 1.00 15.00 H new ATOM 0 HD11 ILE A 17 1.256 -4.084 -1.032 1.00 15.00 H new ATOM 0 HD12 ILE A 17 -0.310 -3.957 -1.867 1.00 15.00 H new ATOM 0 HD13 ILE A 17 1.111 -4.587 -2.733 1.00 15.00 H new ATOM 261 N LEU A 18 -0.384 -2.191 -6.717 1.00 15.00 N ATOM 262 CA LEU A 18 -1.240 -1.764 -7.805 1.00 15.00 C ATOM 263 C LEU A 18 -1.469 -2.910 -8.779 1.00 15.00 C ATOM 264 O LEU A 18 -2.581 -3.127 -9.255 1.00 15.00 O ATOM 265 CB LEU A 18 -0.567 -0.606 -8.523 1.00 15.00 C ATOM 266 CG LEU A 18 -0.232 0.597 -7.637 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.500 1.662 -8.437 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.494 1.171 -7.007 1.00 15.00 C ATOM 0 H LEU A 18 0.578 -1.861 -6.797 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.206 -1.451 -7.409 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.353 -0.968 -8.982 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.217 -0.273 -9.332 1.00 15.00 H new ATOM 0 HG LEU A 18 0.424 0.258 -6.835 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.730 2.509 -7.791 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.426 1.247 -8.834 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.130 1.995 -9.261 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.233 2.025 -6.382 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.179 1.492 -7.792 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -1.975 0.407 -6.396 1.00 15.00 H new ATOM 280 N ASN A 19 -0.399 -3.645 -9.062 1.00 15.00 N ATOM 281 CA ASN A 19 -0.474 -4.781 -9.970 1.00 15.00 C ATOM 282 C ASN A 19 -1.323 -5.873 -9.348 1.00 15.00 C ATOM 283 O ASN A 19 -2.209 -6.435 -9.991 1.00 15.00 O ATOM 284 CB ASN A 19 0.922 -5.317 -10.287 1.00 15.00 C ATOM 285 CG ASN A 19 0.889 -6.471 -11.269 1.00 15.00 C ATOM 286 OD1 ASN A 19 0.521 -7.651 -10.784 1.00 15.00 O flip ATOM 287 ND2 ASN A 19 1.192 -6.304 -12.451 1.00 15.00 N flip ATOM 0 H ASN A 19 0.529 -3.474 -8.675 1.00 15.00 H new ATOM 0 HA ASN A 19 -0.931 -4.453 -10.903 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.533 -4.512 -10.697 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.401 -5.643 -9.364 1.00 15.00 H new ATOM 0 HD21 ASN A 19 1.469 -5.379 -12.781 1.00 15.00 H new ATOM 0 HD22 ASN A 19 1.166 -7.090 -13.100 1.00 15.00 H new ATOM 294 N GLU A 20 -1.060 -6.152 -8.076 1.00 15.00 N ATOM 295 CA GLU A 20 -1.815 -7.155 -7.350 1.00 15.00 C ATOM 296 C GLU A 20 -3.241 -6.669 -7.146 1.00 15.00 C ATOM 297 O GLU A 20 -4.178 -7.465 -7.089 1.00 15.00 O ATOM 298 CB GLU A 20 -1.161 -7.456 -6.000 1.00 15.00 C ATOM 299 CG GLU A 20 -1.737 -8.678 -5.303 1.00 15.00 C ATOM 300 CD GLU A 20 -2.627 -8.314 -4.130 1.00 15.00 C ATOM 301 OE1 GLU A 20 -2.094 -8.136 -3.014 1.00 15.00 O ATOM 302 OE2 GLU A 20 -3.855 -8.208 -4.328 1.00 15.00 O ATOM 0 H GLU A 20 -0.329 -5.695 -7.530 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.826 -8.076 -7.933 1.00 15.00 H new ATOM 0 HB2 GLU A 20 -0.091 -7.604 -6.149 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -1.276 -6.589 -5.349 1.00 15.00 H new ATOM 0 HG2 GLU A 20 -2.310 -9.265 -6.021 1.00 15.00 H new ATOM 0 HG3 GLU A 20 -0.921 -9.311 -4.953 1.00 15.00 H new ATOM 309 N TYR A 21 -3.404 -5.348 -7.051 1.00 15.00 N ATOM 310 CA TYR A 21 -4.728 -4.764 -6.870 1.00 15.00 C ATOM 311 C TYR A 21 -5.465 -4.691 -8.201 1.00 15.00 C ATOM 312 O TYR A 21 -6.689 -4.787 -8.253 1.00 15.00 O ATOM 313 CB TYR A 21 -4.623 -3.370 -6.258 1.00 15.00 C ATOM 314 CG TYR A 21 -5.965 -2.700 -6.070 1.00 15.00 C ATOM 315 CD1 TYR A 21 -6.936 -3.268 -5.256 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.262 -1.504 -6.709 1.00 15.00 C ATOM 317 CE1 TYR A 21 -8.165 -2.664 -5.084 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.489 -0.891 -6.542 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.437 -1.476 -5.729 1.00 15.00 C ATOM 320 OH TYR A 21 -9.661 -0.870 -5.559 1.00 15.00 O ATOM 0 H TYR A 21 -2.642 -4.671 -7.096 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.290 -5.404 -6.189 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -4.121 -3.441 -5.293 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -3.999 -2.746 -6.897 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -6.726 -4.198 -4.749 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.522 -1.045 -7.347 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -8.910 -3.119 -4.448 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.704 0.040 -7.045 1.00 15.00 H new ATOM 0 HH TYR A 21 -10.012 -1.085 -4.670 1.00 15.00 H new ATOM 330 N PHE A 22 -4.702 -4.514 -9.272 1.00 15.00 N ATOM 331 CA PHE A 22 -5.264 -4.421 -10.614 1.00 15.00 C ATOM 332 C PHE A 22 -5.581 -5.807 -11.169 1.00 15.00 C ATOM 333 O PHE A 22 -6.675 -6.048 -11.680 1.00 15.00 O ATOM 334 CB PHE A 22 -4.280 -3.696 -11.532 1.00 15.00 C ATOM 335 CG PHE A 22 -4.784 -3.494 -12.932 1.00 15.00 C ATOM 336 CD1 PHE A 22 -6.113 -3.181 -13.168 1.00 15.00 C ATOM 337 CD2 PHE A 22 -3.925 -3.616 -14.011 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.576 -2.992 -14.457 1.00 15.00 C ATOM 339 CE2 PHE A 22 -4.382 -3.429 -15.302 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.709 -3.117 -15.525 1.00 15.00 C ATOM 0 H PHE A 22 -3.686 -4.431 -9.237 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.195 -3.857 -10.564 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -4.043 -2.724 -11.099 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.350 -4.263 -11.570 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -6.795 -3.084 -12.336 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -2.887 -3.860 -13.842 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -7.614 -2.747 -14.629 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -3.702 -3.527 -16.136 1.00 15.00 H new ATOM 0 HZ PHE A 22 -6.068 -2.971 -16.533 1.00 15.00 H new ATOM 350 N TYR A 23 -4.614 -6.711 -11.066 1.00 15.00 N ATOM 351 CA TYR A 23 -4.775 -8.074 -11.552 1.00 15.00 C ATOM 352 C TYR A 23 -5.841 -8.820 -10.750 1.00 15.00 C ATOM 353 O TYR A 23 -6.860 -9.238 -11.293 1.00 15.00 O ATOM 354 CB TYR A 23 -3.446 -8.826 -11.462 1.00 15.00 C ATOM 355 CG TYR A 23 -2.540 -8.607 -12.654 1.00 15.00 C ATOM 356 CD1 TYR A 23 -2.434 -7.356 -13.250 1.00 15.00 C ATOM 357 CD2 TYR A 23 -1.790 -9.651 -13.180 1.00 15.00 C ATOM 358 CE1 TYR A 23 -1.605 -7.153 -14.337 1.00 15.00 C ATOM 359 CE2 TYR A 23 -0.959 -9.455 -14.266 1.00 15.00 C ATOM 360 CZ TYR A 23 -0.870 -8.205 -14.841 1.00 15.00 C ATOM 361 OH TYR A 23 -0.043 -8.006 -15.923 1.00 15.00 O ATOM 0 H TYR A 23 -3.704 -6.521 -10.647 1.00 15.00 H new ATOM 0 HA TYR A 23 -5.095 -8.025 -12.593 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.923 -8.515 -10.558 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.648 -9.892 -11.362 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -3.008 -6.530 -12.858 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -1.858 -10.632 -12.733 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -1.533 -6.175 -14.789 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -0.382 -10.277 -14.663 1.00 15.00 H new ATOM 0 HH TYR A 23 0.404 -8.847 -16.152 1.00 15.00 H new ATOM 371 N SER A 24 -5.597 -8.971 -9.448 1.00 15.00 N ATOM 372 CA SER A 24 -6.533 -9.635 -8.544 1.00 15.00 C ATOM 373 C SER A 24 -7.955 -9.266 -8.904 1.00 15.00 C ATOM 374 O SER A 24 -8.878 -10.077 -8.848 1.00 15.00 O ATOM 375 CB SER A 24 -6.241 -9.249 -7.093 1.00 15.00 C ATOM 376 OG SER A 24 -7.160 -9.865 -6.206 1.00 15.00 O ATOM 0 H SER A 24 -4.747 -8.637 -8.993 1.00 15.00 H new ATOM 0 HA SER A 24 -6.410 -10.713 -8.648 1.00 15.00 H new ATOM 0 HB2 SER A 24 -5.225 -9.545 -6.832 1.00 15.00 H new ATOM 0 HB3 SER A 24 -6.295 -8.166 -6.984 1.00 15.00 H new ATOM 0 HG SER A 24 -6.951 -9.604 -5.285 1.00 15.00 H new ATOM 382 N HIS A 25 -8.096 -7.994 -9.233 1.00 15.00 N ATOM 383 CA HIS A 25 -9.366 -7.403 -9.571 1.00 15.00 C ATOM 384 C HIS A 25 -9.430 -6.996 -11.041 1.00 15.00 C ATOM 385 O HIS A 25 -10.145 -6.062 -11.406 1.00 15.00 O ATOM 386 CB HIS A 25 -9.539 -6.182 -8.691 1.00 15.00 C ATOM 387 CG HIS A 25 -9.836 -6.518 -7.267 1.00 15.00 C ATOM 388 ND1 HIS A 25 -10.907 -7.294 -6.885 1.00 15.00 N ATOM 389 CD2 HIS A 25 -9.179 -6.200 -6.127 1.00 15.00 C ATOM 390 CE1 HIS A 25 -10.897 -7.439 -5.574 1.00 15.00 C ATOM 391 NE2 HIS A 25 -9.860 -6.785 -5.088 1.00 15.00 N ATOM 0 H HIS A 25 -7.316 -7.338 -9.272 1.00 15.00 H new ATOM 0 HA HIS A 25 -10.162 -8.130 -9.409 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -8.631 -5.581 -8.733 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -10.347 -5.568 -9.088 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -8.286 -5.598 -6.049 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -11.617 -7.999 -4.996 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -9.606 -6.724 -4.102 1.00 15.00 H new ATOM 400 N LEU A 26 -8.675 -7.693 -11.876 1.00 15.00 N ATOM 401 CA LEU A 26 -8.638 -7.399 -13.302 1.00 15.00 C ATOM 402 C LEU A 26 -9.954 -7.772 -13.981 1.00 15.00 C ATOM 403 O LEU A 26 -10.267 -7.266 -15.058 1.00 15.00 O ATOM 404 CB LEU A 26 -7.468 -8.128 -13.959 1.00 15.00 C ATOM 405 CG LEU A 26 -6.785 -7.359 -15.087 1.00 15.00 C ATOM 406 CD1 LEU A 26 -7.794 -6.973 -16.156 1.00 15.00 C ATOM 407 CD2 LEU A 26 -6.088 -6.123 -14.539 1.00 15.00 C ATOM 0 H LEU A 26 -8.077 -8.469 -11.590 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.497 -6.325 -13.423 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -6.726 -8.358 -13.194 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -7.826 -9.080 -14.352 1.00 15.00 H new ATOM 0 HG LEU A 26 -6.035 -8.006 -15.542 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -7.289 -6.426 -16.952 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -8.250 -7.873 -16.568 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -8.567 -6.343 -15.716 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -5.606 -5.585 -15.355 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -6.821 -5.474 -14.060 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -5.337 -6.423 -13.808 1.00 15.00 H new ATOM 419 N SER A 27 -10.730 -8.641 -13.343 1.00 15.00 N ATOM 420 CA SER A 27 -12.017 -9.050 -13.894 1.00 15.00 C ATOM 421 C SER A 27 -12.964 -7.854 -13.980 1.00 15.00 C ATOM 422 O SER A 27 -13.903 -7.845 -14.775 1.00 15.00 O ATOM 423 CB SER A 27 -12.641 -10.151 -13.033 1.00 15.00 C ATOM 424 OG SER A 27 -13.306 -11.111 -13.836 1.00 15.00 O ATOM 0 H SER A 27 -10.493 -9.073 -12.450 1.00 15.00 H new ATOM 0 HA SER A 27 -11.852 -9.441 -14.898 1.00 15.00 H new ATOM 0 HB2 SER A 27 -11.865 -10.640 -12.444 1.00 15.00 H new ATOM 0 HB3 SER A 27 -13.346 -9.710 -12.328 1.00 15.00 H new ATOM 0 HG SER A 27 -13.694 -11.804 -13.263 1.00 15.00 H new ATOM 430 N ASN A 28 -12.700 -6.845 -13.153 1.00 15.00 N ATOM 431 CA ASN A 28 -13.512 -5.634 -13.122 1.00 15.00 C ATOM 432 C ASN A 28 -12.915 -4.626 -12.142 1.00 15.00 C ATOM 433 O ASN A 28 -13.527 -4.293 -11.126 1.00 15.00 O ATOM 434 CB ASN A 28 -14.953 -5.966 -12.726 1.00 15.00 C ATOM 435 CG ASN A 28 -15.965 -5.094 -13.443 1.00 15.00 C ATOM 436 OD1 ASN A 28 -16.176 -3.938 -13.077 1.00 15.00 O ATOM 437 ND2 ASN A 28 -16.598 -5.646 -14.472 1.00 15.00 N ATOM 0 H ASN A 28 -11.924 -6.844 -12.491 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.519 -5.195 -14.119 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -15.156 -7.013 -12.950 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -15.069 -5.842 -11.649 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -17.290 -5.108 -14.993 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -16.392 -6.608 -14.741 1.00 15.00 H new ATOM 444 N PRO A 29 -11.696 -4.138 -12.430 1.00 15.00 N ATOM 445 CA PRO A 29 -11.005 -3.178 -11.568 1.00 15.00 C ATOM 446 C PRO A 29 -11.620 -1.779 -11.626 1.00 15.00 C ATOM 447 O PRO A 29 -12.515 -1.460 -10.843 1.00 15.00 O ATOM 448 CB PRO A 29 -9.573 -3.181 -12.110 1.00 15.00 C ATOM 449 CG PRO A 29 -9.701 -3.588 -13.538 1.00 15.00 C ATOM 450 CD PRO A 29 -10.897 -4.498 -13.617 1.00 15.00 C ATOM 0 HA PRO A 29 -11.070 -3.454 -10.515 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -9.115 -2.196 -12.020 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.943 -3.877 -11.556 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -9.833 -2.717 -14.179 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -8.801 -4.100 -13.878 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.458 -4.342 -14.538 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -10.603 -5.547 -13.597 1.00 15.00 H new ATOM 458 N TYR A 30 -11.141 -0.942 -12.548 1.00 15.00 N ATOM 459 CA TYR A 30 -11.647 0.418 -12.691 1.00 15.00 C ATOM 460 C TYR A 30 -11.815 1.091 -11.327 1.00 15.00 C ATOM 461 O TYR A 30 -12.884 1.610 -11.008 1.00 15.00 O ATOM 462 CB TYR A 30 -12.979 0.404 -13.441 1.00 15.00 C ATOM 463 CG TYR A 30 -12.829 0.536 -14.938 1.00 15.00 C ATOM 464 CD1 TYR A 30 -11.896 -0.225 -15.632 1.00 15.00 C ATOM 465 CD2 TYR A 30 -13.620 1.422 -15.660 1.00 15.00 C ATOM 466 CE1 TYR A 30 -11.755 -0.107 -17.001 1.00 15.00 C ATOM 467 CE2 TYR A 30 -13.484 1.545 -17.030 1.00 15.00 C ATOM 468 CZ TYR A 30 -12.551 0.778 -17.696 1.00 15.00 C ATOM 469 OH TYR A 30 -12.413 0.898 -19.059 1.00 15.00 O ATOM 0 H TYR A 30 -10.402 -1.186 -13.207 1.00 15.00 H new ATOM 0 HA TYR A 30 -10.920 0.994 -13.263 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -13.503 -0.525 -13.217 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -13.603 1.219 -13.073 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -11.271 -0.920 -15.092 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -14.352 2.024 -15.142 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -11.024 -0.706 -17.525 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -14.106 2.239 -17.577 1.00 15.00 H new ATOM 0 HH TYR A 30 -13.049 1.563 -19.395 1.00 15.00 H new ATOM 479 N PRO A 31 -10.753 1.086 -10.498 1.00 15.00 N ATOM 480 CA PRO A 31 -10.790 1.693 -9.165 1.00 15.00 C ATOM 481 C PRO A 31 -11.374 3.100 -9.182 1.00 15.00 C ATOM 482 O PRO A 31 -10.763 4.029 -9.707 1.00 15.00 O ATOM 483 CB PRO A 31 -9.319 1.734 -8.756 1.00 15.00 C ATOM 484 CG PRO A 31 -8.692 0.603 -9.491 1.00 15.00 C ATOM 485 CD PRO A 31 -9.435 0.487 -10.794 1.00 15.00 C ATOM 0 HA PRO A 31 -11.425 1.131 -8.480 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -8.859 2.685 -9.025 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -9.204 1.618 -7.678 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -7.632 0.790 -9.663 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -8.764 -0.321 -8.918 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -8.924 1.020 -11.596 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -9.529 -0.552 -11.111 1.00 15.00 H new ATOM 493 N SER A 32 -12.558 3.251 -8.598 1.00 15.00 N ATOM 494 CA SER A 32 -13.217 4.550 -8.542 1.00 15.00 C ATOM 495 C SER A 32 -12.313 5.578 -7.871 1.00 15.00 C ATOM 496 O SER A 32 -11.166 5.281 -7.535 1.00 15.00 O ATOM 497 CB SER A 32 -14.540 4.444 -7.781 1.00 15.00 C ATOM 498 OG SER A 32 -15.291 3.325 -8.218 1.00 15.00 O ATOM 0 H SER A 32 -13.079 2.492 -8.158 1.00 15.00 H new ATOM 0 HA SER A 32 -13.422 4.875 -9.562 1.00 15.00 H new ATOM 0 HB2 SER A 32 -14.343 4.359 -6.712 1.00 15.00 H new ATOM 0 HB3 SER A 32 -15.121 5.355 -7.926 1.00 15.00 H new ATOM 0 HG SER A 32 -16.131 3.278 -7.715 1.00 15.00 H new ATOM 504 N GLU A 33 -12.831 6.784 -7.679 1.00 15.00 N ATOM 505 CA GLU A 33 -12.060 7.848 -7.048 1.00 15.00 C ATOM 506 C GLU A 33 -11.588 7.428 -5.660 1.00 15.00 C ATOM 507 O GLU A 33 -10.538 7.865 -5.195 1.00 15.00 O ATOM 508 CB GLU A 33 -12.897 9.125 -6.950 1.00 15.00 C ATOM 509 CG GLU A 33 -14.222 8.930 -6.231 1.00 15.00 C ATOM 510 CD GLU A 33 -15.265 9.950 -6.644 1.00 15.00 C ATOM 511 OE1 GLU A 33 -15.145 10.504 -7.756 1.00 15.00 O ATOM 512 OE2 GLU A 33 -16.201 10.194 -5.855 1.00 15.00 O ATOM 0 H GLU A 33 -13.778 7.050 -7.950 1.00 15.00 H new ATOM 0 HA GLU A 33 -11.184 8.043 -7.667 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -12.320 9.889 -6.429 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -13.090 9.501 -7.955 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -14.598 7.928 -6.436 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -14.061 8.996 -5.155 1.00 15.00 H new ATOM 519 N GLU A 34 -12.375 6.581 -5.002 1.00 15.00 N ATOM 520 CA GLU A 34 -12.042 6.106 -3.663 1.00 15.00 C ATOM 521 C GLU A 34 -10.861 5.137 -3.686 1.00 15.00 C ATOM 522 O GLU A 34 -9.840 5.374 -3.042 1.00 15.00 O ATOM 523 CB GLU A 34 -13.258 5.425 -3.028 1.00 15.00 C ATOM 524 CG GLU A 34 -13.264 5.487 -1.510 1.00 15.00 C ATOM 525 CD GLU A 34 -13.659 4.168 -0.875 1.00 15.00 C ATOM 526 OE1 GLU A 34 -14.862 3.833 -0.902 1.00 15.00 O ATOM 527 OE2 GLU A 34 -12.766 3.471 -0.351 1.00 15.00 O ATOM 0 H GLU A 34 -13.249 6.209 -5.375 1.00 15.00 H new ATOM 0 HA GLU A 34 -11.755 6.973 -3.067 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -14.166 5.894 -3.406 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -13.285 4.381 -3.341 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -12.273 5.773 -1.158 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -13.955 6.264 -1.184 1.00 15.00 H new ATOM 534 N ALA A 35 -11.012 4.042 -4.426 1.00 15.00 N ATOM 535 CA ALA A 35 -9.966 3.030 -4.529 1.00 15.00 C ATOM 536 C ALA A 35 -8.634 3.645 -4.941 1.00 15.00 C ATOM 537 O ALA A 35 -7.605 3.395 -4.316 1.00 15.00 O ATOM 538 CB ALA A 35 -10.377 1.948 -5.515 1.00 15.00 C ATOM 0 H ALA A 35 -11.852 3.833 -4.965 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.835 2.582 -3.544 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.588 1.199 -5.583 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -11.298 1.475 -5.173 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.540 2.393 -6.497 1.00 15.00 H new ATOM 544 N LYS A 36 -8.663 4.456 -5.993 1.00 15.00 N ATOM 545 CA LYS A 36 -7.457 5.112 -6.480 1.00 15.00 C ATOM 546 C LYS A 36 -6.841 5.950 -5.367 1.00 15.00 C ATOM 547 O LYS A 36 -5.699 5.724 -4.968 1.00 15.00 O ATOM 548 CB LYS A 36 -7.794 5.969 -7.707 1.00 15.00 C ATOM 549 CG LYS A 36 -6.798 7.080 -8.003 1.00 15.00 C ATOM 550 CD LYS A 36 -7.432 8.446 -7.819 1.00 15.00 C ATOM 551 CE LYS A 36 -8.314 8.815 -9.001 1.00 15.00 C ATOM 552 NZ LYS A 36 -9.135 10.027 -8.727 1.00 15.00 N ATOM 0 H LYS A 36 -9.507 4.674 -6.523 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.725 4.363 -6.782 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -7.861 5.319 -8.579 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -8.779 6.412 -7.563 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -5.935 6.984 -7.344 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -6.431 6.981 -9.025 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -8.026 8.453 -6.905 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -6.651 9.197 -7.698 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -7.691 8.990 -9.878 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -8.971 7.978 -9.239 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -9.722 10.244 -9.558 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -9.749 9.852 -7.906 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -8.509 10.832 -8.526 1.00 15.00 H new ATOM 566 N GLU A 37 -7.610 6.900 -4.849 1.00 15.00 N ATOM 567 CA GLU A 37 -7.138 7.743 -3.761 1.00 15.00 C ATOM 568 C GLU A 37 -6.666 6.871 -2.602 1.00 15.00 C ATOM 569 O GLU A 37 -5.673 7.175 -1.945 1.00 15.00 O ATOM 570 CB GLU A 37 -8.248 8.683 -3.291 1.00 15.00 C ATOM 571 CG GLU A 37 -8.114 10.099 -3.825 1.00 15.00 C ATOM 572 CD GLU A 37 -8.440 11.150 -2.783 1.00 15.00 C ATOM 573 OE1 GLU A 37 -9.289 10.875 -1.908 1.00 15.00 O ATOM 574 OE2 GLU A 37 -7.847 12.248 -2.839 1.00 15.00 O ATOM 0 H GLU A 37 -8.558 7.104 -5.164 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.304 8.346 -4.121 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.211 8.277 -3.600 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -8.250 8.713 -2.201 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -7.096 10.253 -4.184 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -8.777 10.224 -4.681 1.00 15.00 H new ATOM 581 N GLU A 38 -7.385 5.773 -2.371 1.00 15.00 N ATOM 582 CA GLU A 38 -7.039 4.841 -1.305 1.00 15.00 C ATOM 583 C GLU A 38 -5.606 4.357 -1.473 1.00 15.00 C ATOM 584 O GLU A 38 -4.775 4.527 -0.581 1.00 15.00 O ATOM 585 CB GLU A 38 -8.001 3.650 -1.301 1.00 15.00 C ATOM 586 CG GLU A 38 -9.102 3.762 -0.258 1.00 15.00 C ATOM 587 CD GLU A 38 -8.592 3.551 1.154 1.00 15.00 C ATOM 588 OE1 GLU A 38 -8.083 2.448 1.442 1.00 15.00 O ATOM 589 OE2 GLU A 38 -8.702 4.488 1.972 1.00 15.00 O ATOM 0 H GLU A 38 -8.210 5.509 -2.909 1.00 15.00 H new ATOM 0 HA GLU A 38 -7.125 5.360 -0.351 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.455 3.556 -2.288 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -7.434 2.736 -1.123 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -9.566 4.746 -0.329 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -9.878 3.027 -0.474 1.00 15.00 H new ATOM 596 N LEU A 39 -5.313 3.771 -2.632 1.00 15.00 N ATOM 597 CA LEU A 39 -3.967 3.291 -2.913 1.00 15.00 C ATOM 598 C LEU A 39 -2.995 4.458 -2.897 1.00 15.00 C ATOM 599 O LEU A 39 -1.860 4.338 -2.435 1.00 15.00 O ATOM 600 CB LEU A 39 -3.912 2.600 -4.275 1.00 15.00 C ATOM 601 CG LEU A 39 -4.997 1.549 -4.516 1.00 15.00 C ATOM 602 CD1 LEU A 39 -5.110 1.231 -5.997 1.00 15.00 C ATOM 603 CD2 LEU A 39 -4.699 0.288 -3.717 1.00 15.00 C ATOM 0 H LEU A 39 -5.985 3.619 -3.384 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.690 2.569 -2.145 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -3.985 3.360 -5.053 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -2.937 2.125 -4.384 1.00 15.00 H new ATOM 0 HG LEU A 39 -5.952 1.952 -4.180 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -5.887 0.482 -6.150 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.367 2.137 -6.545 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -4.157 0.846 -6.360 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -5.480 -0.451 -3.899 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -3.736 -0.119 -4.025 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -4.668 0.529 -2.655 1.00 15.00 H new ATOM 615 N ALA A 40 -3.457 5.594 -3.408 1.00 15.00 N ATOM 616 CA ALA A 40 -2.644 6.799 -3.456 1.00 15.00 C ATOM 617 C ALA A 40 -2.114 7.158 -2.070 1.00 15.00 C ATOM 618 O ALA A 40 -0.933 7.462 -1.905 1.00 15.00 O ATOM 619 CB ALA A 40 -3.450 7.953 -4.028 1.00 15.00 C ATOM 0 H ALA A 40 -4.394 5.703 -3.796 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.790 6.608 -4.105 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -2.831 8.849 -4.059 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -3.777 7.703 -5.037 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.321 8.135 -3.399 1.00 15.00 H new ATOM 625 N LYS A 41 -3.001 7.125 -1.077 1.00 15.00 N ATOM 626 CA LYS A 41 -2.630 7.450 0.295 1.00 15.00 C ATOM 627 C LYS A 41 -1.789 6.342 0.923 1.00 15.00 C ATOM 628 O LYS A 41 -0.961 6.601 1.795 1.00 15.00 O ATOM 629 CB LYS A 41 -3.883 7.691 1.143 1.00 15.00 C ATOM 630 CG LYS A 41 -4.785 8.803 0.621 1.00 15.00 C ATOM 631 CD LYS A 41 -3.987 9.991 0.103 1.00 15.00 C ATOM 632 CE LYS A 41 -3.029 10.522 1.156 1.00 15.00 C ATOM 633 NZ LYS A 41 -3.735 11.305 2.207 1.00 15.00 N ATOM 0 H LYS A 41 -3.983 6.876 -1.199 1.00 15.00 H new ATOM 0 HA LYS A 41 -2.031 8.360 0.267 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -4.457 6.766 1.194 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.578 7.933 2.161 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.415 8.413 -0.179 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -5.451 9.134 1.418 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -3.426 9.695 -0.784 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -4.670 10.784 -0.202 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -2.500 9.689 1.618 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -2.278 11.151 0.679 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -3.046 11.649 2.906 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -4.219 12.115 1.770 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -4.434 10.698 2.681 1.00 15.00 H new ATOM 647 N LYS A 42 -2.006 5.104 0.480 1.00 15.00 N ATOM 648 CA LYS A 42 -1.263 3.963 1.009 1.00 15.00 C ATOM 649 C LYS A 42 0.234 4.252 1.041 1.00 15.00 C ATOM 650 O LYS A 42 0.867 4.194 2.095 1.00 15.00 O ATOM 651 CB LYS A 42 -1.533 2.717 0.165 1.00 15.00 C ATOM 652 CG LYS A 42 -2.305 1.637 0.903 1.00 15.00 C ATOM 653 CD LYS A 42 -3.579 1.267 0.166 1.00 15.00 C ATOM 654 CE LYS A 42 -4.573 0.576 1.085 1.00 15.00 C ATOM 655 NZ LYS A 42 -3.990 -0.636 1.723 1.00 15.00 N ATOM 0 H LYS A 42 -2.688 4.867 -0.241 1.00 15.00 H new ATOM 0 HA LYS A 42 -1.602 3.785 2.030 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -2.091 3.006 -0.726 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -0.582 2.305 -0.174 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -1.678 0.752 1.016 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -2.551 1.984 1.906 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -4.033 2.165 -0.253 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -3.339 0.611 -0.671 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -4.898 1.273 1.858 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -5.459 0.296 0.516 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -4.738 -1.162 2.218 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -3.566 -1.243 0.993 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -3.258 -0.351 2.404 1.00 15.00 H new ATOM 669 N CYS A 43 0.792 4.556 -0.124 1.00 15.00 N ATOM 670 CA CYS A 43 2.216 4.846 -0.234 1.00 15.00 C ATOM 671 C CYS A 43 2.496 6.345 -0.122 1.00 15.00 C ATOM 672 O CYS A 43 3.612 6.793 -0.385 1.00 15.00 O ATOM 673 CB CYS A 43 2.759 4.315 -1.561 1.00 15.00 C ATOM 674 SG CYS A 43 3.461 2.653 -1.450 1.00 15.00 S ATOM 0 H CYS A 43 0.281 4.608 -1.005 1.00 15.00 H new ATOM 0 HA CYS A 43 2.721 4.347 0.593 1.00 15.00 H new ATOM 0 HB2 CYS A 43 1.954 4.311 -2.296 1.00 15.00 H new ATOM 0 HB3 CYS A 43 3.524 4.999 -1.929 1.00 15.00 H new ATOM 0 HG CYS A 43 4.640 2.643 -1.997 1.00 15.00 H new ATOM 680 N GLY A 44 1.484 7.118 0.269 1.00 15.00 N ATOM 681 CA GLY A 44 1.657 8.556 0.402 1.00 15.00 C ATOM 682 C GLY A 44 2.353 9.168 -0.799 1.00 15.00 C ATOM 683 O GLY A 44 3.303 9.936 -0.653 1.00 15.00 O ATOM 0 H GLY A 44 0.550 6.775 0.495 1.00 15.00 H new ATOM 0 HA2 GLY A 44 0.682 9.026 0.532 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.236 8.768 1.301 1.00 15.00 H new ATOM 687 N ILE A 45 1.881 8.816 -1.989 1.00 15.00 N ATOM 688 CA ILE A 45 2.461 9.319 -3.227 1.00 15.00 C ATOM 689 C ILE A 45 1.643 10.476 -3.800 1.00 15.00 C ATOM 690 O ILE A 45 1.582 11.562 -3.225 1.00 15.00 O ATOM 691 CB ILE A 45 2.608 8.179 -4.269 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.371 7.275 -4.266 1.00 15.00 C ATOM 693 CG2 ILE A 45 3.856 7.362 -3.985 1.00 15.00 C ATOM 694 CD1 ILE A 45 1.208 6.468 -5.535 1.00 15.00 C ATOM 0 H ILE A 45 1.094 8.181 -2.122 1.00 15.00 H new ATOM 0 HA ILE A 45 3.455 9.702 -2.994 1.00 15.00 H new ATOM 0 HB ILE A 45 2.700 8.630 -5.257 1.00 15.00 H new ATOM 0 HG12 ILE A 45 1.431 6.594 -3.417 1.00 15.00 H new ATOM 0 HG13 ILE A 45 0.483 7.889 -4.119 1.00 15.00 H new ATOM 0 HG21 ILE A 45 3.946 6.566 -4.724 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.733 8.007 -4.038 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.786 6.926 -2.989 1.00 15.00 H new ATOM 0 HD11 ILE A 45 0.312 5.852 -5.462 1.00 15.00 H new ATOM 0 HD12 ILE A 45 1.116 7.143 -6.386 1.00 15.00 H new ATOM 0 HD13 ILE A 45 2.079 5.827 -5.673 1.00 15.00 H new ATOM 706 N THR A 46 1.014 10.217 -4.922 1.00 15.00 N ATOM 707 CA THR A 46 0.178 11.172 -5.614 1.00 15.00 C ATOM 708 C THR A 46 -0.720 10.401 -6.535 1.00 15.00 C ATOM 709 O THR A 46 -0.276 9.504 -7.251 1.00 15.00 O ATOM 710 CB THR A 46 0.988 12.186 -6.407 1.00 15.00 C ATOM 711 OG1 THR A 46 1.833 11.542 -7.342 1.00 15.00 O ATOM 712 CG2 THR A 46 1.850 13.081 -5.542 1.00 15.00 C ATOM 0 H THR A 46 1.070 9.313 -5.392 1.00 15.00 H new ATOM 0 HA THR A 46 -0.394 11.740 -4.880 1.00 15.00 H new ATOM 0 HB THR A 46 0.247 12.806 -6.912 1.00 15.00 H new ATOM 0 HG1 THR A 46 2.342 12.215 -7.841 1.00 15.00 H new ATOM 0 HG21 THR A 46 2.399 13.779 -6.174 1.00 15.00 H new ATOM 0 HG22 THR A 46 1.217 13.638 -4.851 1.00 15.00 H new ATOM 0 HG23 THR A 46 2.555 12.471 -4.977 1.00 15.00 H new ATOM 720 N VAL A 47 -1.985 10.710 -6.478 1.00 15.00 N ATOM 721 CA VAL A 47 -2.950 10.021 -7.254 1.00 15.00 C ATOM 722 C VAL A 47 -2.569 9.883 -8.701 1.00 15.00 C ATOM 723 O VAL A 47 -2.806 8.843 -9.290 1.00 15.00 O ATOM 724 CB VAL A 47 -4.303 10.687 -7.090 1.00 15.00 C ATOM 725 CG1 VAL A 47 -5.042 10.829 -8.403 1.00 15.00 C ATOM 726 CG2 VAL A 47 -5.048 9.860 -6.102 1.00 15.00 C ATOM 0 H VAL A 47 -2.366 11.450 -5.888 1.00 15.00 H new ATOM 0 HA VAL A 47 -3.002 8.999 -6.877 1.00 15.00 H new ATOM 0 HB VAL A 47 -4.193 11.712 -6.735 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -6.004 11.311 -8.229 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -4.451 11.435 -9.089 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -5.204 9.843 -8.838 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -6.036 10.290 -5.939 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -5.152 8.844 -6.483 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.502 9.840 -5.159 1.00 15.00 H new ATOM 736 N SER A 48 -1.972 10.893 -9.285 1.00 15.00 N ATOM 737 CA SER A 48 -1.592 10.766 -10.682 1.00 15.00 C ATOM 738 C SER A 48 -0.695 9.549 -10.850 1.00 15.00 C ATOM 739 O SER A 48 -0.717 8.891 -11.888 1.00 15.00 O ATOM 740 CB SER A 48 -0.914 12.036 -11.199 1.00 15.00 C ATOM 741 OG SER A 48 0.484 11.999 -10.971 1.00 15.00 O ATOM 0 H SER A 48 -1.743 11.782 -8.841 1.00 15.00 H new ATOM 0 HA SER A 48 -2.493 10.629 -11.281 1.00 15.00 H new ATOM 0 HB2 SER A 48 -1.108 12.147 -12.266 1.00 15.00 H new ATOM 0 HB3 SER A 48 -1.343 12.908 -10.705 1.00 15.00 H new ATOM 0 HG SER A 48 0.893 12.822 -11.312 1.00 15.00 H new ATOM 747 N GLN A 49 0.043 9.207 -9.792 1.00 15.00 N ATOM 748 CA GLN A 49 0.872 8.014 -9.821 1.00 15.00 C ATOM 749 C GLN A 49 -0.067 6.834 -10.007 1.00 15.00 C ATOM 750 O GLN A 49 0.180 5.930 -10.802 1.00 15.00 O ATOM 751 CB GLN A 49 1.671 7.869 -8.523 1.00 15.00 C ATOM 752 CG GLN A 49 2.556 9.066 -8.217 1.00 15.00 C ATOM 753 CD GLN A 49 4.016 8.807 -8.526 1.00 15.00 C ATOM 754 OE1 GLN A 49 4.432 8.837 -9.685 1.00 15.00 O ATOM 755 NE2 GLN A 49 4.805 8.549 -7.490 1.00 15.00 N ATOM 0 H GLN A 49 0.080 9.734 -8.920 1.00 15.00 H new ATOM 0 HA GLN A 49 1.598 8.069 -10.632 1.00 15.00 H new ATOM 0 HB2 GLN A 49 0.979 7.718 -7.695 1.00 15.00 H new ATOM 0 HB3 GLN A 49 2.292 6.975 -8.586 1.00 15.00 H new ATOM 0 HG2 GLN A 49 2.213 9.924 -8.796 1.00 15.00 H new ATOM 0 HG3 GLN A 49 2.453 9.330 -7.164 1.00 15.00 H new ATOM 0 HE21 GLN A 49 4.419 8.534 -6.546 1.00 15.00 H new ATOM 0 HE22 GLN A 49 5.797 8.366 -7.638 1.00 15.00 H new ATOM 764 N VAL A 50 -1.188 6.911 -9.292 1.00 15.00 N ATOM 765 CA VAL A 50 -2.247 5.926 -9.377 1.00 15.00 C ATOM 766 C VAL A 50 -3.139 6.279 -10.565 1.00 15.00 C ATOM 767 O VAL A 50 -3.282 5.499 -11.502 1.00 15.00 O ATOM 768 CB VAL A 50 -3.088 5.910 -8.083 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.202 4.879 -8.169 1.00 15.00 C ATOM 770 CG2 VAL A 50 -2.201 5.651 -6.871 1.00 15.00 C ATOM 0 H VAL A 50 -1.381 7.667 -8.635 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.810 4.936 -9.508 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.549 6.891 -7.966 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.779 4.889 -7.244 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.856 5.119 -9.007 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.771 3.889 -8.317 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.812 5.643 -5.968 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.706 4.686 -6.982 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.450 6.438 -6.795 1.00 15.00 H new ATOM 780 N SER A 51 -3.715 7.486 -10.523 1.00 15.00 N ATOM 781 CA SER A 51 -4.574 7.984 -11.592 1.00 15.00 C ATOM 782 C SER A 51 -4.071 7.560 -12.971 1.00 15.00 C ATOM 783 O SER A 51 -4.835 7.061 -13.798 1.00 15.00 O ATOM 784 CB SER A 51 -4.661 9.510 -11.528 1.00 15.00 C ATOM 785 OG SER A 51 -6.003 9.950 -11.639 1.00 15.00 O ATOM 0 H SER A 51 -3.597 8.139 -9.748 1.00 15.00 H new ATOM 0 HA SER A 51 -5.563 7.549 -11.445 1.00 15.00 H new ATOM 0 HB2 SER A 51 -4.236 9.862 -10.588 1.00 15.00 H new ATOM 0 HB3 SER A 51 -4.065 9.945 -12.330 1.00 15.00 H new ATOM 0 HG SER A 51 -6.031 10.929 -11.593 1.00 15.00 H new ATOM 791 N ASN A 52 -2.786 7.782 -13.215 1.00 15.00 N ATOM 792 CA ASN A 52 -2.171 7.446 -14.499 1.00 15.00 C ATOM 793 C ASN A 52 -1.898 5.947 -14.659 1.00 15.00 C ATOM 794 O ASN A 52 -2.111 5.385 -15.733 1.00 15.00 O ATOM 795 CB ASN A 52 -0.867 8.224 -14.679 1.00 15.00 C ATOM 796 CG ASN A 52 -1.094 9.721 -14.770 1.00 15.00 C ATOM 797 OD1 ASN A 52 -0.355 10.481 -13.969 1.00 15.00 O flip ATOM 798 ND2 ASN A 52 -1.923 10.189 -15.550 1.00 15.00 N flip ATOM 0 H ASN A 52 -2.144 8.195 -12.539 1.00 15.00 H new ATOM 0 HA ASN A 52 -2.889 7.728 -15.270 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -0.201 8.010 -13.843 1.00 15.00 H new ATOM 0 HB3 ASN A 52 -0.364 7.880 -15.583 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -2.469 9.568 -16.147 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -2.064 11.198 -15.599 1.00 15.00 H new ATOM 805 N TRP A 53 -1.394 5.312 -13.604 1.00 15.00 N ATOM 806 CA TRP A 53 -1.057 3.887 -13.654 1.00 15.00 C ATOM 807 C TRP A 53 -2.195 3.034 -14.196 1.00 15.00 C ATOM 808 O TRP A 53 -2.016 2.273 -15.146 1.00 15.00 O ATOM 809 CB TRP A 53 -0.684 3.378 -12.264 1.00 15.00 C ATOM 810 CG TRP A 53 -0.082 2.006 -12.281 1.00 15.00 C ATOM 811 CD1 TRP A 53 1.247 1.692 -12.264 1.00 15.00 C ATOM 812 CD2 TRP A 53 -0.789 0.763 -12.320 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.409 0.328 -12.291 1.00 15.00 N ATOM 814 CE2 TRP A 53 0.173 -0.265 -12.325 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.143 0.418 -12.352 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.178 -1.613 -12.360 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.490 -0.919 -12.386 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.511 -1.921 -12.389 1.00 15.00 C ATOM 0 H TRP A 53 -1.209 5.758 -12.705 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.210 3.796 -14.334 1.00 15.00 H new ATOM 0 HB2 TRP A 53 0.022 4.072 -11.807 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.575 3.369 -11.636 1.00 15.00 H new ATOM 0 HD1 TRP A 53 2.053 2.411 -12.234 1.00 15.00 H new ATOM 0 HE1 TRP A 53 2.303 -0.163 -12.286 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -2.905 1.183 -12.350 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.575 -2.387 -12.364 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.534 -1.196 -12.411 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -1.814 -2.957 -12.415 1.00 15.00 H new ATOM 829 N PHE A 54 -3.352 3.141 -13.564 1.00 15.00 N ATOM 830 CA PHE A 54 -4.509 2.352 -13.957 1.00 15.00 C ATOM 831 C PHE A 54 -5.044 2.783 -15.316 1.00 15.00 C ATOM 832 O PHE A 54 -5.225 1.957 -16.210 1.00 15.00 O ATOM 833 CB PHE A 54 -5.601 2.445 -12.888 1.00 15.00 C ATOM 834 CG PHE A 54 -5.134 1.973 -11.538 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.228 2.724 -10.811 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.585 0.776 -11.006 1.00 15.00 C ATOM 837 CE1 PHE A 54 -3.776 2.301 -9.582 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.140 0.343 -9.770 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.233 1.107 -9.057 1.00 15.00 C ATOM 0 H PHE A 54 -3.516 3.767 -12.776 1.00 15.00 H new ATOM 0 HA PHE A 54 -4.193 1.313 -14.046 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -5.940 3.478 -12.810 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.460 1.850 -13.199 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -3.869 3.659 -11.215 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.290 0.176 -11.561 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -3.067 2.900 -9.030 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -5.500 -0.590 -9.362 1.00 15.00 H new ATOM 0 HZ PHE A 54 -3.883 0.771 -8.092 1.00 15.00 H new ATOM 849 N GLY A 55 -5.292 4.077 -15.474 1.00 15.00 N ATOM 850 CA GLY A 55 -5.798 4.580 -16.737 1.00 15.00 C ATOM 851 C GLY A 55 -4.849 4.315 -17.891 1.00 15.00 C ATOM 852 O GLY A 55 -5.251 4.345 -19.053 1.00 15.00 O ATOM 0 H GLY A 55 -5.153 4.785 -14.753 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -6.761 4.116 -16.949 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -5.972 5.653 -16.653 1.00 15.00 H new ATOM 856 N ASN A 56 -3.586 4.048 -17.568 1.00 15.00 N ATOM 857 CA ASN A 56 -2.578 3.769 -18.573 1.00 15.00 C ATOM 858 C ASN A 56 -2.397 2.274 -18.732 1.00 15.00 C ATOM 859 O ASN A 56 -2.638 1.742 -19.794 1.00 15.00 O ATOM 860 CB ASN A 56 -1.252 4.434 -18.197 1.00 15.00 C ATOM 861 CG ASN A 56 -0.120 4.051 -19.128 1.00 15.00 C ATOM 862 OD1 ASN A 56 0.461 2.882 -18.893 1.00 15.00 O flip ATOM 863 ND2 ASN A 56 0.224 4.793 -20.048 1.00 15.00 N flip ATOM 0 H ASN A 56 -3.240 4.020 -16.609 1.00 15.00 H new ATOM 0 HA ASN A 56 -2.911 4.181 -19.526 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -1.377 5.517 -18.210 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -0.987 4.156 -17.177 1.00 15.00 H new ATOM 0 HD21 ASN A 56 -0.253 5.684 -20.190 1.00 15.00 H new ATOM 0 HD22 ASN A 56 0.986 4.517 -20.668 1.00 15.00 H new ATOM 870 N LYS A 57 -1.989 1.588 -17.672 1.00 15.00 N ATOM 871 CA LYS A 57 -1.781 0.142 -17.746 1.00 15.00 C ATOM 872 C LYS A 57 -2.976 -0.557 -18.378 1.00 15.00 C ATOM 873 O LYS A 57 -2.848 -1.667 -18.893 1.00 15.00 O ATOM 874 CB LYS A 57 -1.514 -0.420 -16.351 1.00 15.00 C ATOM 875 CG LYS A 57 -0.548 -1.593 -16.340 1.00 15.00 C ATOM 876 CD LYS A 57 0.782 -1.217 -15.705 1.00 15.00 C ATOM 877 CE LYS A 57 1.672 -2.434 -15.516 1.00 15.00 C ATOM 878 NZ LYS A 57 0.917 -3.595 -14.969 1.00 15.00 N ATOM 0 H LYS A 57 -1.797 2.001 -16.759 1.00 15.00 H new ATOM 0 HA LYS A 57 -0.913 -0.044 -18.379 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -1.115 0.374 -15.719 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -2.459 -0.735 -15.909 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -0.991 -2.425 -15.792 1.00 15.00 H new ATOM 0 HG3 LYS A 57 -0.380 -1.937 -17.361 1.00 15.00 H new ATOM 0 HD2 LYS A 57 1.292 -0.486 -16.332 1.00 15.00 H new ATOM 0 HD3 LYS A 57 0.604 -0.741 -14.740 1.00 15.00 H new ATOM 0 HE2 LYS A 57 2.118 -2.709 -16.472 1.00 15.00 H new ATOM 0 HE3 LYS A 57 2.491 -2.184 -14.842 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 1.584 -4.287 -14.572 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 0.272 -3.268 -14.222 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 0.367 -4.041 -15.730 1.00 15.00 H new