USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 328 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 37 GLN : amide:sc= 0.621 K(o=-0.65,f=-3.1) USER MOD Set 1.2: A 44 HIS : no HE2:sc= -1.27 K(o=-0.65,f=-7.7!) USER MOD Set 2.1: A 32 SER OG : rot 127:sc= 1.22 USER MOD Set 2.2: A 34 SER OG : rot 180:sc= 1.02 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl -171:sc= -0.233 (180deg=-0.422) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl 159:sc= -0.0701 (180deg=-0.407) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot -36:sc= 0.00224 USER MOD Single : A 40 TYR OH : rot 180:sc= -0.114 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -170:sc= 0 USER MOD Single : A 49 TYR OH : rot -77:sc= 1.23 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 183 N TYR A 14 -5.516 -7.489 -0.769 1.00 0.00 N ATOM 184 CA TYR A 14 -5.446 -6.500 -1.819 1.00 0.00 C ATOM 185 C TYR A 14 -4.540 -7.023 -2.949 1.00 0.00 C ATOM 186 O TYR A 14 -3.604 -7.798 -2.708 1.00 0.00 O ATOM 187 CB TYR A 14 -4.924 -5.211 -1.179 1.00 0.00 C ATOM 188 CG TYR A 14 -3.484 -5.280 -0.684 1.00 0.00 C ATOM 189 CD1 TYR A 14 -3.160 -5.770 0.598 1.00 0.00 C ATOM 190 CD2 TYR A 14 -2.448 -4.872 -1.536 1.00 0.00 C ATOM 191 CE1 TYR A 14 -1.812 -5.911 0.984 1.00 0.00 C ATOM 192 CE2 TYR A 14 -1.107 -5.020 -1.172 1.00 0.00 C ATOM 193 CZ TYR A 14 -0.777 -5.550 0.088 1.00 0.00 C ATOM 194 OH TYR A 14 0.537 -5.690 0.417 1.00 0.00 O ATOM 0 HA TYR A 14 -6.417 -6.299 -2.272 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.005 -4.403 -1.906 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.570 -4.951 -0.340 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.948 -6.038 1.286 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.691 -4.434 -2.493 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.568 -6.295 1.964 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.325 -4.728 -1.857 1.00 0.00 H new ATOM 0 HH TYR A 14 1.095 -5.389 -0.330 1.00 0.00 H new ATOM 204 N ASN A 15 -4.813 -6.603 -4.186 1.00 0.00 N ATOM 205 CA ASN A 15 -3.872 -6.742 -5.300 1.00 0.00 C ATOM 206 C ASN A 15 -2.919 -5.560 -5.249 1.00 0.00 C ATOM 207 O ASN A 15 -3.287 -4.514 -4.722 1.00 0.00 O ATOM 208 CB ASN A 15 -4.605 -6.742 -6.648 1.00 0.00 C ATOM 209 CG ASN A 15 -5.371 -8.037 -6.843 1.00 0.00 C ATOM 210 OD1 ASN A 15 -4.804 -9.119 -6.750 1.00 0.00 O ATOM 211 ND2 ASN A 15 -6.662 -7.966 -7.097 1.00 0.00 N ATOM 0 H ASN A 15 -5.693 -6.157 -4.444 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.338 -7.688 -5.208 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.292 -5.897 -6.694 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.887 -6.613 -7.458 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -7.205 -8.820 -7.220 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.118 -7.057 -7.171 1.00 0.00 H new ATOM 218 N SER A 16 -1.735 -5.664 -5.845 1.00 0.00 N ATOM 219 CA SER A 16 -0.734 -4.602 -5.767 1.00 0.00 C ATOM 220 C SER A 16 -1.214 -3.246 -6.305 1.00 0.00 C ATOM 221 O SER A 16 -0.676 -2.217 -5.903 1.00 0.00 O ATOM 222 CB SER A 16 0.543 -5.068 -6.460 1.00 0.00 C ATOM 223 OG SER A 16 0.983 -6.290 -5.907 1.00 0.00 O ATOM 0 H SER A 16 -1.443 -6.476 -6.390 1.00 0.00 H new ATOM 0 HA SER A 16 -0.536 -4.418 -4.711 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.362 -5.189 -7.528 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.320 -4.311 -6.352 1.00 0.00 H new ATOM 0 HG SER A 16 1.802 -6.579 -6.361 1.00 0.00 H new ATOM 229 N GLU A 17 -2.254 -3.240 -7.135 1.00 0.00 N ATOM 230 CA GLU A 17 -2.897 -2.049 -7.662 1.00 0.00 C ATOM 231 C GLU A 17 -3.657 -1.337 -6.548 1.00 0.00 C ATOM 232 O GLU A 17 -3.396 -0.166 -6.295 1.00 0.00 O ATOM 233 CB GLU A 17 -3.821 -2.437 -8.828 1.00 0.00 C ATOM 234 CG GLU A 17 -3.108 -3.276 -9.900 1.00 0.00 C ATOM 235 CD GLU A 17 -2.066 -2.529 -10.752 1.00 0.00 C ATOM 236 OE1 GLU A 17 -1.260 -1.720 -10.238 1.00 0.00 O ATOM 237 OE2 GLU A 17 -1.969 -2.840 -11.957 1.00 0.00 O ATOM 0 H GLU A 17 -2.686 -4.101 -7.469 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.147 -1.357 -8.045 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.671 -2.998 -8.440 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.219 -1.532 -9.287 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.614 -4.115 -9.409 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.861 -3.695 -10.567 1.00 0.00 H new ATOM 244 N ILE A 18 -4.531 -2.065 -5.841 1.00 0.00 N ATOM 245 CA ILE A 18 -5.356 -1.604 -4.718 1.00 0.00 C ATOM 246 C ILE A 18 -4.494 -0.897 -3.679 1.00 0.00 C ATOM 247 O ILE A 18 -4.946 0.040 -3.027 1.00 0.00 O ATOM 248 CB ILE A 18 -6.054 -2.826 -4.072 1.00 0.00 C ATOM 249 CG1 ILE A 18 -7.056 -3.519 -5.006 1.00 0.00 C ATOM 250 CG2 ILE A 18 -6.711 -2.546 -2.709 1.00 0.00 C ATOM 251 CD1 ILE A 18 -8.379 -2.765 -5.087 1.00 0.00 C ATOM 0 H ILE A 18 -4.690 -3.050 -6.051 1.00 0.00 H new ATOM 0 HA ILE A 18 -6.102 -0.900 -5.086 1.00 0.00 H new ATOM 0 HB ILE A 18 -5.226 -3.510 -3.888 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.624 -3.601 -6.003 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.238 -4.534 -4.653 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.174 -3.459 -2.334 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.953 -2.207 -2.003 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.472 -1.774 -2.824 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.057 -3.291 -5.759 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.825 -2.705 -4.094 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.202 -1.759 -5.466 1.00 0.00 H new ATOM 263 N LEU A 19 -3.267 -1.373 -3.490 1.00 0.00 N ATOM 264 CA LEU A 19 -2.349 -0.778 -2.543 1.00 0.00 C ATOM 265 C LEU A 19 -2.046 0.667 -2.910 1.00 0.00 C ATOM 266 O LEU A 19 -2.116 1.529 -2.043 1.00 0.00 O ATOM 267 CB LEU A 19 -1.083 -1.626 -2.481 1.00 0.00 C ATOM 268 CG LEU A 19 0.001 -1.049 -1.570 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.492 -0.868 -0.129 1.00 0.00 C ATOM 270 CD2 LEU A 19 1.176 -2.027 -1.602 1.00 0.00 C ATOM 0 H LEU A 19 -2.889 -2.178 -3.989 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.806 -0.758 -1.554 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.343 -2.626 -2.133 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.679 -1.734 -3.488 1.00 0.00 H new ATOM 0 HG LEU A 19 0.289 -0.060 -1.925 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.312 -0.456 0.481 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.342 -0.186 -0.118 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.796 -1.833 0.275 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.977 -1.655 -0.963 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.848 -3.002 -1.241 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.542 -2.123 -2.624 1.00 0.00 H new ATOM 282 N GLU A 20 -1.694 0.937 -4.164 1.00 0.00 N ATOM 283 CA GLU A 20 -1.393 2.261 -4.640 1.00 0.00 C ATOM 284 C GLU A 20 -2.632 3.146 -4.577 1.00 0.00 C ATOM 285 O GLU A 20 -2.512 4.314 -4.230 1.00 0.00 O ATOM 286 CB GLU A 20 -0.846 2.079 -6.050 1.00 0.00 C ATOM 287 CG GLU A 20 -1.177 3.183 -7.042 1.00 0.00 C ATOM 288 CD GLU A 20 -0.529 4.526 -6.722 1.00 0.00 C ATOM 289 OE1 GLU A 20 0.522 4.551 -6.047 1.00 0.00 O ATOM 290 OE2 GLU A 20 -1.023 5.590 -7.163 1.00 0.00 O ATOM 0 H GLU A 20 -1.612 0.219 -4.883 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.654 2.772 -4.023 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.238 1.986 -5.988 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.224 1.137 -6.446 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.862 2.868 -8.037 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.259 3.313 -7.076 1.00 0.00 H new ATOM 297 N GLU A 21 -3.817 2.606 -4.857 1.00 0.00 N ATOM 298 CA GLU A 21 -5.068 3.323 -4.714 1.00 0.00 C ATOM 299 C GLU A 21 -5.204 3.833 -3.285 1.00 0.00 C ATOM 300 O GLU A 21 -5.325 5.035 -3.056 1.00 0.00 O ATOM 301 CB GLU A 21 -6.218 2.395 -5.041 1.00 0.00 C ATOM 302 CG GLU A 21 -6.224 1.708 -6.399 1.00 0.00 C ATOM 303 CD GLU A 21 -6.416 2.687 -7.547 1.00 0.00 C ATOM 304 OE1 GLU A 21 -7.544 3.193 -7.716 1.00 0.00 O ATOM 305 OE2 GLU A 21 -5.426 2.994 -8.255 1.00 0.00 O ATOM 0 H GLU A 21 -3.929 1.649 -5.192 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.084 4.172 -5.398 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.248 1.620 -4.276 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.142 2.966 -4.953 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.284 1.173 -6.536 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.021 0.965 -6.423 1.00 0.00 H new ATOM 312 N ALA A 22 -5.114 2.899 -2.338 1.00 0.00 N ATOM 313 CA ALA A 22 -5.204 3.123 -0.899 1.00 0.00 C ATOM 314 C ALA A 22 -4.089 4.014 -0.363 1.00 0.00 C ATOM 315 O ALA A 22 -4.187 4.505 0.763 1.00 0.00 O ATOM 316 CB ALA A 22 -5.134 1.774 -0.199 1.00 0.00 C ATOM 0 H ALA A 22 -4.969 1.916 -2.568 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.146 3.635 -0.703 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.200 1.920 0.879 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.962 1.148 -0.532 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.190 1.286 -0.442 1.00 0.00 H new ATOM 322 N ILE A 23 -3.040 4.226 -1.146 1.00 0.00 N ATOM 323 CA ILE A 23 -1.985 5.174 -0.825 1.00 0.00 C ATOM 324 C ILE A 23 -2.410 6.536 -1.364 1.00 0.00 C ATOM 325 O ILE A 23 -2.454 7.496 -0.595 1.00 0.00 O ATOM 326 CB ILE A 23 -0.658 4.622 -1.371 1.00 0.00 C ATOM 327 CG1 ILE A 23 -0.193 3.503 -0.419 1.00 0.00 C ATOM 328 CG2 ILE A 23 0.453 5.670 -1.530 1.00 0.00 C ATOM 329 CD1 ILE A 23 0.750 2.534 -1.117 1.00 0.00 C ATOM 0 H ILE A 23 -2.897 3.739 -2.031 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.823 5.310 0.244 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.846 4.256 -2.380 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.308 3.942 0.444 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.060 2.961 -0.042 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.351 5.192 -1.920 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.125 6.446 -2.222 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.672 6.118 -0.561 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.058 1.758 -0.416 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.239 2.076 -1.964 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.629 3.073 -1.471 1.00 0.00 H new ATOM 341 N SER A 24 -2.790 6.606 -2.638 1.00 0.00 N ATOM 342 CA SER A 24 -3.243 7.800 -3.329 1.00 0.00 C ATOM 343 C SER A 24 -4.328 8.524 -2.524 1.00 0.00 C ATOM 344 O SER A 24 -4.190 9.726 -2.299 1.00 0.00 O ATOM 345 CB SER A 24 -3.702 7.407 -4.742 1.00 0.00 C ATOM 346 OG SER A 24 -3.740 8.532 -5.595 1.00 0.00 O ATOM 0 H SER A 24 -2.788 5.785 -3.243 1.00 0.00 H new ATOM 0 HA SER A 24 -2.425 8.514 -3.425 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.025 6.658 -5.153 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.690 6.950 -4.693 1.00 0.00 H new ATOM 0 HG SER A 24 -4.033 8.255 -6.488 1.00 0.00 H new ATOM 352 N VAL A 25 -5.348 7.819 -2.008 1.00 0.00 N ATOM 353 CA VAL A 25 -6.368 8.408 -1.140 1.00 0.00 C ATOM 354 C VAL A 25 -5.730 9.178 0.018 1.00 0.00 C ATOM 355 O VAL A 25 -5.957 10.373 0.164 1.00 0.00 O ATOM 356 CB VAL A 25 -7.391 7.353 -0.647 1.00 0.00 C ATOM 357 CG1 VAL A 25 -8.612 7.337 -1.550 1.00 0.00 C ATOM 358 CG2 VAL A 25 -6.868 5.948 -0.474 1.00 0.00 C ATOM 0 H VAL A 25 -5.484 6.824 -2.184 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.930 9.126 -1.737 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.647 7.682 0.360 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.321 6.591 -1.190 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.084 8.320 -1.541 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.309 7.089 -2.567 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.673 5.300 -0.126 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.493 5.579 -1.429 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.060 5.948 0.258 1.00 0.00 H new ATOM 368 N VAL A 26 -4.946 8.507 0.850 1.00 0.00 N ATOM 369 CA VAL A 26 -4.269 9.041 2.025 1.00 0.00 C ATOM 370 C VAL A 26 -3.362 10.212 1.632 1.00 0.00 C ATOM 371 O VAL A 26 -3.388 11.245 2.300 1.00 0.00 O ATOM 372 CB VAL A 26 -3.507 7.906 2.751 1.00 0.00 C ATOM 373 CG1 VAL A 26 -2.813 8.389 4.034 1.00 0.00 C ATOM 374 CG2 VAL A 26 -4.450 6.757 3.151 1.00 0.00 C ATOM 0 H VAL A 26 -4.753 7.514 0.715 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.002 9.438 2.727 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.760 7.562 2.036 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.294 7.553 4.503 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.094 9.170 3.787 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.558 8.786 4.723 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.880 5.978 3.658 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.222 7.136 3.821 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.917 6.342 2.258 1.00 0.00 H new ATOM 384 N MET A 27 -2.591 10.095 0.549 1.00 0.00 N ATOM 385 CA MET A 27 -1.719 11.159 0.065 1.00 0.00 C ATOM 386 C MET A 27 -2.540 12.396 -0.309 1.00 0.00 C ATOM 387 O MET A 27 -2.265 13.489 0.183 1.00 0.00 O ATOM 388 CB MET A 27 -0.901 10.665 -1.127 1.00 0.00 C ATOM 389 CG MET A 27 0.163 9.659 -0.699 1.00 0.00 C ATOM 390 SD MET A 27 1.103 9.064 -2.114 1.00 0.00 S ATOM 391 CE MET A 27 2.618 8.549 -1.285 1.00 0.00 C ATOM 0 H MET A 27 -2.556 9.249 -0.020 1.00 0.00 H new ATOM 0 HA MET A 27 -1.030 11.441 0.862 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.565 10.204 -1.859 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.424 11.513 -1.618 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.838 10.123 0.020 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.311 8.817 -0.194 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.375 8.302 -2.030 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.981 9.360 -0.654 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.416 7.673 -0.669 1.00 0.00 H new ATOM 401 N SER A 28 -3.579 12.239 -1.127 1.00 0.00 N ATOM 402 CA SER A 28 -4.535 13.296 -1.443 1.00 0.00 C ATOM 403 C SER A 28 -5.413 13.704 -0.242 1.00 0.00 C ATOM 404 O SER A 28 -6.260 14.595 -0.379 1.00 0.00 O ATOM 405 CB SER A 28 -5.381 12.851 -2.639 1.00 0.00 C ATOM 406 OG SER A 28 -4.759 13.205 -3.856 1.00 0.00 O ATOM 0 H SER A 28 -3.783 11.357 -1.597 1.00 0.00 H new ATOM 0 HA SER A 28 -3.975 14.195 -1.699 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.530 11.772 -2.603 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.368 13.311 -2.583 1.00 0.00 H new ATOM 0 HG SER A 28 -5.316 12.910 -4.606 1.00 0.00 H new ATOM 412 N GLY A 29 -5.234 13.100 0.935 1.00 0.00 N ATOM 413 CA GLY A 29 -5.905 13.478 2.165 1.00 0.00 C ATOM 414 C GLY A 29 -7.316 12.910 2.295 1.00 0.00 C ATOM 415 O GLY A 29 -8.016 13.288 3.237 1.00 0.00 O ATOM 0 H GLY A 29 -4.598 12.312 1.054 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.308 13.141 3.012 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.954 14.565 2.222 1.00 0.00 H new ATOM 419 N LYS A 30 -7.761 12.000 1.411 1.00 0.00 N ATOM 420 CA LYS A 30 -9.136 11.501 1.426 1.00 0.00 C ATOM 421 C LYS A 30 -9.434 10.790 2.736 1.00 0.00 C ATOM 422 O LYS A 30 -10.593 10.746 3.154 1.00 0.00 O ATOM 423 CB LYS A 30 -9.382 10.537 0.258 1.00 0.00 C ATOM 424 CG LYS A 30 -9.662 11.213 -1.090 1.00 0.00 C ATOM 425 CD LYS A 30 -8.496 11.967 -1.731 1.00 0.00 C ATOM 426 CE LYS A 30 -8.817 12.310 -3.196 1.00 0.00 C ATOM 427 NZ LYS A 30 -9.717 13.476 -3.317 1.00 0.00 N ATOM 0 H LYS A 30 -7.180 11.597 0.676 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.800 12.360 1.323 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.511 9.891 0.150 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.226 9.895 0.508 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.001 10.450 -1.790 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.488 11.912 -0.956 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.296 12.881 -1.173 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.592 11.360 -1.683 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.889 12.514 -3.730 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.278 11.447 -3.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.904 13.668 -4.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.614 13.274 -2.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.268 14.308 -2.884 1.00 0.00 H new ATOM 441 N MET A 31 -8.417 10.216 3.380 1.00 0.00 N ATOM 442 CA MET A 31 -8.567 9.570 4.665 1.00 0.00 C ATOM 443 C MET A 31 -7.229 9.401 5.372 1.00 0.00 C ATOM 444 O MET A 31 -6.183 9.716 4.802 1.00 0.00 O ATOM 445 CB MET A 31 -9.267 8.230 4.468 1.00 0.00 C ATOM 446 CG MET A 31 -8.560 7.231 3.570 1.00 0.00 C ATOM 447 SD MET A 31 -9.660 5.960 2.902 1.00 0.00 S ATOM 448 CE MET A 31 -10.656 6.904 1.761 1.00 0.00 C ATOM 0 H MET A 31 -7.465 10.191 3.015 1.00 0.00 H new ATOM 0 HA MET A 31 -9.177 10.203 5.310 1.00 0.00 H new ATOM 0 HB2 MET A 31 -9.409 7.771 5.446 1.00 0.00 H new ATOM 0 HB3 MET A 31 -10.259 8.419 4.057 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.091 7.765 2.744 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.761 6.750 4.133 1.00 0.00 H new ATOM 0 HE1 MET A 31 -11.101 6.234 1.026 1.00 0.00 H new ATOM 0 HE2 MET A 31 -11.446 7.419 2.308 1.00 0.00 H new ATOM 0 HE3 MET A 31 -10.030 7.637 1.252 1.00 0.00 H new ATOM 458 N SER A 32 -7.260 8.892 6.604 1.00 0.00 N ATOM 459 CA SER A 32 -6.069 8.467 7.324 1.00 0.00 C ATOM 460 C SER A 32 -5.621 7.094 6.816 1.00 0.00 C ATOM 461 O SER A 32 -6.409 6.395 6.171 1.00 0.00 O ATOM 462 CB SER A 32 -6.394 8.421 8.822 1.00 0.00 C ATOM 463 OG SER A 32 -7.600 7.731 9.102 1.00 0.00 O ATOM 0 H SER A 32 -8.124 8.764 7.132 1.00 0.00 H new ATOM 0 HA SER A 32 -5.252 9.170 7.158 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.573 7.938 9.352 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.466 9.439 9.205 1.00 0.00 H new ATOM 0 HG SER A 32 -7.432 7.039 9.775 1.00 0.00 H new ATOM 469 N VAL A 33 -4.409 6.664 7.189 1.00 0.00 N ATOM 470 CA VAL A 33 -3.971 5.279 7.020 1.00 0.00 C ATOM 471 C VAL A 33 -5.008 4.365 7.674 1.00 0.00 C ATOM 472 O VAL A 33 -5.525 3.464 7.022 1.00 0.00 O ATOM 473 CB VAL A 33 -2.569 5.063 7.631 1.00 0.00 C ATOM 474 CG1 VAL A 33 -2.087 3.606 7.533 1.00 0.00 C ATOM 475 CG2 VAL A 33 -1.514 5.964 6.973 1.00 0.00 C ATOM 0 H VAL A 33 -3.707 7.269 7.616 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.892 5.042 5.959 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.679 5.325 8.683 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.096 3.520 7.979 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.782 2.956 8.064 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.040 3.308 6.486 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.542 5.781 7.432 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.460 5.742 5.907 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.790 7.009 7.113 1.00 0.00 H new ATOM 485 N SER A 34 -5.341 4.612 8.943 1.00 0.00 N ATOM 486 CA SER A 34 -6.232 3.776 9.740 1.00 0.00 C ATOM 487 C SER A 34 -7.572 3.509 9.043 1.00 0.00 C ATOM 488 O SER A 34 -8.137 2.418 9.134 1.00 0.00 O ATOM 489 CB SER A 34 -6.388 4.480 11.096 1.00 0.00 C ATOM 490 OG SER A 34 -7.007 5.749 10.941 1.00 0.00 O ATOM 0 H SER A 34 -4.988 5.420 9.455 1.00 0.00 H new ATOM 0 HA SER A 34 -5.809 2.781 9.877 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.984 3.860 11.766 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.410 4.603 11.561 1.00 0.00 H new ATOM 0 HG SER A 34 -7.097 6.178 11.817 1.00 0.00 H new ATOM 496 N LYS A 35 -8.074 4.525 8.344 1.00 0.00 N ATOM 497 CA LYS A 35 -9.296 4.477 7.574 1.00 0.00 C ATOM 498 C LYS A 35 -9.054 3.660 6.308 1.00 0.00 C ATOM 499 O LYS A 35 -9.569 2.550 6.234 1.00 0.00 O ATOM 500 CB LYS A 35 -9.764 5.906 7.379 1.00 0.00 C ATOM 501 CG LYS A 35 -10.980 5.995 6.458 1.00 0.00 C ATOM 502 CD LYS A 35 -11.742 7.282 6.740 1.00 0.00 C ATOM 503 CE LYS A 35 -12.573 7.723 5.534 1.00 0.00 C ATOM 504 NZ LYS A 35 -12.883 9.166 5.562 1.00 0.00 N ATOM 0 H LYS A 35 -7.616 5.436 8.303 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.114 3.959 8.074 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.011 6.341 8.347 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -8.950 6.499 6.962 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.662 5.970 5.416 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.630 5.134 6.614 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.397 7.137 7.599 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.038 8.071 7.005 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.032 7.488 4.618 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.503 7.155 5.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -13.447 9.416 4.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -13.423 9.388 6.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -11.998 9.711 5.558 1.00 0.00 H new ATOM 518 N ALA A 36 -8.284 4.155 5.328 1.00 0.00 N ATOM 519 CA ALA A 36 -7.998 3.444 4.081 1.00 0.00 C ATOM 520 C ALA A 36 -7.590 1.988 4.255 1.00 0.00 C ATOM 521 O ALA A 36 -8.052 1.167 3.476 1.00 0.00 O ATOM 522 CB ALA A 36 -6.879 4.159 3.304 1.00 0.00 C ATOM 0 H ALA A 36 -7.839 5.071 5.383 1.00 0.00 H new ATOM 0 HA ALA A 36 -8.942 3.451 3.537 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.676 3.620 2.379 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.192 5.177 3.070 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -5.975 4.188 3.912 1.00 0.00 H new ATOM 528 N GLN A 37 -6.789 1.631 5.254 1.00 0.00 N ATOM 529 CA GLN A 37 -6.495 0.247 5.605 1.00 0.00 C ATOM 530 C GLN A 37 -7.786 -0.572 5.595 1.00 0.00 C ATOM 531 O GLN A 37 -7.902 -1.562 4.871 1.00 0.00 O ATOM 532 CB GLN A 37 -5.800 0.275 6.978 1.00 0.00 C ATOM 533 CG GLN A 37 -5.934 -0.996 7.848 1.00 0.00 C ATOM 534 CD GLN A 37 -6.253 -0.706 9.317 1.00 0.00 C ATOM 535 OE1 GLN A 37 -5.805 0.278 9.902 1.00 0.00 O ATOM 536 NE2 GLN A 37 -7.025 -1.560 9.963 1.00 0.00 N ATOM 0 H GLN A 37 -6.318 2.309 5.853 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.832 -0.235 4.886 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -4.739 0.469 6.819 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.197 1.118 7.543 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.719 -1.628 7.433 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -5.005 -1.563 7.792 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.398 -2.377 9.479 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.249 -1.403 10.946 1.00 0.00 H new ATOM 545 N SER A 38 -8.752 -0.121 6.389 1.00 0.00 N ATOM 546 CA SER A 38 -9.998 -0.804 6.638 1.00 0.00 C ATOM 547 C SER A 38 -10.969 -0.666 5.450 1.00 0.00 C ATOM 548 O SER A 38 -11.983 -1.366 5.410 1.00 0.00 O ATOM 549 CB SER A 38 -10.591 -0.166 7.897 1.00 0.00 C ATOM 550 OG SER A 38 -11.574 -0.983 8.488 1.00 0.00 O ATOM 0 H SER A 38 -8.677 0.764 6.891 1.00 0.00 H new ATOM 0 HA SER A 38 -9.830 -1.873 6.770 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.795 0.023 8.617 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.027 0.800 7.643 1.00 0.00 H new ATOM 0 HG SER A 38 -12.085 -1.440 7.787 1.00 0.00 H new ATOM 556 N ILE A 39 -10.707 0.245 4.504 1.00 0.00 N ATOM 557 CA ILE A 39 -11.512 0.428 3.300 1.00 0.00 C ATOM 558 C ILE A 39 -10.997 -0.494 2.191 1.00 0.00 C ATOM 559 O ILE A 39 -11.774 -1.155 1.509 1.00 0.00 O ATOM 560 CB ILE A 39 -11.573 1.922 2.888 1.00 0.00 C ATOM 561 CG1 ILE A 39 -12.273 2.714 4.019 1.00 0.00 C ATOM 562 CG2 ILE A 39 -12.233 2.114 1.508 1.00 0.00 C ATOM 563 CD1 ILE A 39 -12.824 4.092 3.658 1.00 0.00 C ATOM 0 H ILE A 39 -9.914 0.885 4.559 1.00 0.00 H new ATOM 0 HA ILE A 39 -12.544 0.141 3.501 1.00 0.00 H new ATOM 0 HB ILE A 39 -10.563 2.315 2.767 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -13.096 2.108 4.398 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -11.563 2.836 4.837 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -12.255 3.175 1.260 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -11.660 1.576 0.753 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -13.252 1.727 1.535 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -13.288 4.540 4.537 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -12.011 4.730 3.312 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -13.567 3.991 2.867 1.00 0.00 H new ATOM 575 N TYR A 40 -9.687 -0.502 1.978 1.00 0.00 N ATOM 576 CA TYR A 40 -9.046 -1.100 0.821 1.00 0.00 C ATOM 577 C TYR A 40 -8.617 -2.543 1.090 1.00 0.00 C ATOM 578 O TYR A 40 -8.288 -3.260 0.145 1.00 0.00 O ATOM 579 CB TYR A 40 -7.869 -0.202 0.424 1.00 0.00 C ATOM 580 CG TYR A 40 -8.286 1.073 -0.301 1.00 0.00 C ATOM 581 CD1 TYR A 40 -8.771 2.198 0.400 1.00 0.00 C ATOM 582 CD2 TYR A 40 -8.084 1.177 -1.683 1.00 0.00 C ATOM 583 CE1 TYR A 40 -9.159 3.375 -0.273 1.00 0.00 C ATOM 584 CE2 TYR A 40 -8.435 2.350 -2.355 1.00 0.00 C ATOM 585 CZ TYR A 40 -9.059 3.417 -1.681 1.00 0.00 C ATOM 586 OH TYR A 40 -9.543 4.463 -2.409 1.00 0.00 O ATOM 0 H TYR A 40 -9.024 -0.079 2.627 1.00 0.00 H new ATOM 0 HA TYR A 40 -9.751 -1.163 -0.008 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.310 0.067 1.321 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.192 -0.768 -0.216 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -8.847 2.156 1.477 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.656 0.349 -2.230 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -9.526 4.228 0.278 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -8.224 2.440 -3.410 1.00 0.00 H new ATOM 0 HH TYR A 40 -9.376 4.304 -3.361 1.00 0.00 H new ATOM 596 N GLY A 41 -8.638 -2.988 2.349 1.00 0.00 N ATOM 597 CA GLY A 41 -8.271 -4.347 2.719 1.00 0.00 C ATOM 598 C GLY A 41 -6.755 -4.484 2.814 1.00 0.00 C ATOM 599 O GLY A 41 -6.206 -5.556 2.547 1.00 0.00 O ATOM 0 H GLY A 41 -8.913 -2.408 3.141 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.726 -4.605 3.675 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.660 -5.049 1.981 1.00 0.00 H new ATOM 603 N ILE A 42 -6.067 -3.397 3.160 1.00 0.00 N ATOM 604 CA ILE A 42 -4.624 -3.356 3.341 1.00 0.00 C ATOM 605 C ILE A 42 -4.355 -3.577 4.840 1.00 0.00 C ATOM 606 O ILE A 42 -5.133 -3.085 5.663 1.00 0.00 O ATOM 607 CB ILE A 42 -4.068 -1.988 2.875 1.00 0.00 C ATOM 608 CG1 ILE A 42 -4.696 -1.383 1.610 1.00 0.00 C ATOM 609 CG2 ILE A 42 -2.537 -2.079 2.738 1.00 0.00 C ATOM 610 CD1 ILE A 42 -4.371 -2.069 0.296 1.00 0.00 C ATOM 0 H ILE A 42 -6.515 -2.496 3.326 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.129 -4.125 2.748 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.358 -1.286 3.657 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.779 -1.381 1.735 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.381 -0.342 1.538 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.143 -1.117 2.410 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.100 -2.340 3.702 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.282 -2.844 2.005 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.873 -1.549 -0.520 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.294 -2.048 0.131 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.713 -3.103 0.331 1.00 0.00 H new ATOM 622 N PRO A 43 -3.287 -4.284 5.247 1.00 0.00 N ATOM 623 CA PRO A 43 -2.799 -4.220 6.622 1.00 0.00 C ATOM 624 C PRO A 43 -2.358 -2.799 6.968 1.00 0.00 C ATOM 625 O PRO A 43 -1.768 -2.123 6.124 1.00 0.00 O ATOM 626 CB PRO A 43 -1.580 -5.143 6.690 1.00 0.00 C ATOM 627 CG PRO A 43 -1.626 -5.970 5.414 1.00 0.00 C ATOM 628 CD PRO A 43 -2.445 -5.141 4.433 1.00 0.00 C ATOM 0 HA PRO A 43 -3.582 -4.515 7.321 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.656 -4.569 6.753 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.619 -5.781 7.573 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.623 -6.158 5.030 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -2.087 -6.942 5.590 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.798 -4.551 3.784 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.046 -5.781 3.787 1.00 0.00 H new ATOM 636 N HIS A 44 -2.539 -2.369 8.217 1.00 0.00 N ATOM 637 CA HIS A 44 -2.144 -1.020 8.609 1.00 0.00 C ATOM 638 C HIS A 44 -0.636 -0.843 8.487 1.00 0.00 C ATOM 639 O HIS A 44 -0.192 0.150 7.927 1.00 0.00 O ATOM 640 CB HIS A 44 -2.585 -0.713 10.034 1.00 0.00 C ATOM 641 CG HIS A 44 -2.465 0.744 10.380 1.00 0.00 C ATOM 642 ND1 HIS A 44 -3.456 1.675 10.213 1.00 0.00 N ATOM 643 CD2 HIS A 44 -1.375 1.382 10.900 1.00 0.00 C ATOM 644 CE1 HIS A 44 -2.973 2.859 10.615 1.00 0.00 C ATOM 645 NE2 HIS A 44 -1.722 2.724 11.076 1.00 0.00 N ATOM 0 H HIS A 44 -2.951 -2.928 8.964 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.639 -0.322 7.934 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.620 -1.029 10.165 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.983 -1.298 10.730 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -4.392 1.499 9.849 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.421 0.932 11.132 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.516 3.792 10.573 1.00 0.00 H new ATOM 653 N SER A 45 0.147 -1.802 8.992 1.00 0.00 N ATOM 654 CA SER A 45 1.598 -1.688 8.989 1.00 0.00 C ATOM 655 C SER A 45 2.128 -1.622 7.556 1.00 0.00 C ATOM 656 O SER A 45 3.018 -0.818 7.280 1.00 0.00 O ATOM 657 CB SER A 45 2.215 -2.850 9.773 1.00 0.00 C ATOM 658 OG SER A 45 3.240 -2.381 10.617 1.00 0.00 O ATOM 0 H SER A 45 -0.206 -2.664 9.407 1.00 0.00 H new ATOM 0 HA SER A 45 1.887 -0.761 9.483 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.446 -3.347 10.365 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.615 -3.592 9.082 1.00 0.00 H new ATOM 0 HG SER A 45 3.625 -3.133 11.114 1.00 0.00 H new ATOM 664 N THR A 46 1.559 -2.411 6.629 1.00 0.00 N ATOM 665 CA THR A 46 1.882 -2.246 5.222 1.00 0.00 C ATOM 666 C THR A 46 1.533 -0.824 4.786 1.00 0.00 C ATOM 667 O THR A 46 2.405 -0.125 4.282 1.00 0.00 O ATOM 668 CB THR A 46 1.153 -3.312 4.382 1.00 0.00 C ATOM 669 OG1 THR A 46 1.623 -4.615 4.702 1.00 0.00 O ATOM 670 CG2 THR A 46 1.317 -3.109 2.870 1.00 0.00 C ATOM 0 H THR A 46 0.888 -3.152 6.833 1.00 0.00 H new ATOM 0 HA THR A 46 2.951 -2.391 5.063 1.00 0.00 H new ATOM 0 HB THR A 46 0.097 -3.205 4.631 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.268 -5.259 4.055 1.00 0.00 H new ATOM 0 HG21 THR A 46 0.779 -3.893 2.337 1.00 0.00 H new ATOM 0 HG22 THR A 46 0.914 -2.136 2.588 1.00 0.00 H new ATOM 0 HG23 THR A 46 2.375 -3.153 2.610 1.00 0.00 H new ATOM 678 N LEU A 47 0.281 -0.393 4.960 1.00 0.00 N ATOM 679 CA LEU A 47 -0.190 0.873 4.428 1.00 0.00 C ATOM 680 C LEU A 47 0.643 2.042 4.937 1.00 0.00 C ATOM 681 O LEU A 47 0.993 2.895 4.133 1.00 0.00 O ATOM 682 CB LEU A 47 -1.671 1.080 4.761 1.00 0.00 C ATOM 683 CG LEU A 47 -2.247 2.296 4.006 1.00 0.00 C ATOM 684 CD1 LEU A 47 -2.382 2.002 2.519 1.00 0.00 C ATOM 685 CD2 LEU A 47 -3.671 2.573 4.468 1.00 0.00 C ATOM 0 H LEU A 47 -0.428 -0.916 5.474 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.077 0.837 3.344 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.234 0.185 4.498 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.788 1.226 5.835 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.570 3.128 4.198 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.790 2.876 2.011 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.402 1.766 2.104 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.051 1.153 2.375 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -4.068 3.433 3.929 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.294 1.701 4.269 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.672 2.783 5.538 1.00 0.00 H new ATOM 697 N GLU A 48 0.979 2.071 6.229 1.00 0.00 N ATOM 698 CA GLU A 48 1.873 3.063 6.810 1.00 0.00 C ATOM 699 C GLU A 48 3.151 3.104 5.999 1.00 0.00 C ATOM 700 O GLU A 48 3.387 4.091 5.299 1.00 0.00 O ATOM 701 CB GLU A 48 2.232 2.722 8.265 1.00 0.00 C ATOM 702 CG GLU A 48 1.174 3.185 9.254 1.00 0.00 C ATOM 703 CD GLU A 48 1.740 3.302 10.666 1.00 0.00 C ATOM 704 OE1 GLU A 48 1.765 2.309 11.435 1.00 0.00 O ATOM 705 OE2 GLU A 48 2.200 4.410 11.030 1.00 0.00 O ATOM 0 H GLU A 48 0.630 1.394 6.907 1.00 0.00 H new ATOM 0 HA GLU A 48 1.363 4.026 6.797 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.365 1.644 8.359 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.186 3.184 8.517 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.778 4.150 8.939 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.341 2.482 9.252 1.00 0.00 H new ATOM 712 N TYR A 49 3.949 2.035 6.088 1.00 0.00 N ATOM 713 CA TYR A 49 5.249 1.954 5.449 1.00 0.00 C ATOM 714 C TYR A 49 5.121 2.419 4.014 1.00 0.00 C ATOM 715 O TYR A 49 5.884 3.262 3.570 1.00 0.00 O ATOM 716 CB TYR A 49 5.748 0.501 5.460 1.00 0.00 C ATOM 717 CG TYR A 49 6.838 0.208 4.445 1.00 0.00 C ATOM 718 CD1 TYR A 49 8.190 0.507 4.686 1.00 0.00 C ATOM 719 CD2 TYR A 49 6.460 -0.303 3.197 1.00 0.00 C ATOM 720 CE1 TYR A 49 9.146 0.296 3.673 1.00 0.00 C ATOM 721 CE2 TYR A 49 7.407 -0.562 2.198 1.00 0.00 C ATOM 722 CZ TYR A 49 8.761 -0.251 2.428 1.00 0.00 C ATOM 723 OH TYR A 49 9.675 -0.509 1.453 1.00 0.00 O ATOM 0 H TYR A 49 3.700 1.197 6.613 1.00 0.00 H new ATOM 0 HA TYR A 49 5.957 2.583 5.989 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.122 0.265 6.456 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.904 -0.162 5.271 1.00 0.00 H new ATOM 0 HD1 TYR A 49 8.495 0.898 5.646 1.00 0.00 H new ATOM 0 HD2 TYR A 49 5.417 -0.501 3.001 1.00 0.00 H new ATOM 0 HE1 TYR A 49 10.180 0.554 3.849 1.00 0.00 H new ATOM 0 HE2 TYR A 49 7.101 -0.997 1.258 1.00 0.00 H new ATOM 0 HH TYR A 49 9.924 0.328 1.009 1.00 0.00 H new ATOM 733 N LYS A 50 4.145 1.879 3.290 1.00 0.00 N ATOM 734 CA LYS A 50 3.982 2.109 1.884 1.00 0.00 C ATOM 735 C LYS A 50 3.700 3.582 1.627 1.00 0.00 C ATOM 736 O LYS A 50 4.416 4.151 0.821 1.00 0.00 O ATOM 737 CB LYS A 50 2.899 1.160 1.380 1.00 0.00 C ATOM 738 CG LYS A 50 3.320 -0.305 1.242 1.00 0.00 C ATOM 739 CD LYS A 50 4.440 -0.474 0.209 1.00 0.00 C ATOM 740 CE LYS A 50 4.660 -1.925 -0.220 1.00 0.00 C ATOM 741 NZ LYS A 50 5.431 -1.986 -1.477 1.00 0.00 N ATOM 0 H LYS A 50 3.438 1.259 3.686 1.00 0.00 H new ATOM 0 HA LYS A 50 4.892 1.893 1.324 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.049 1.213 2.060 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.553 1.514 0.409 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.656 -0.681 2.209 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.459 -0.906 0.948 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.205 0.125 -0.671 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.368 -0.081 0.624 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.190 -2.465 0.564 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.698 -2.420 -0.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.570 -2.980 -1.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.911 -1.489 -2.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.357 -1.533 -1.339 1.00 0.00 H new ATOM 755 N VAL A 51 2.765 4.238 2.312 1.00 0.00 N ATOM 756 CA VAL A 51 2.590 5.686 2.195 1.00 0.00 C ATOM 757 C VAL A 51 3.927 6.397 2.486 1.00 0.00 C ATOM 758 O VAL A 51 4.401 7.172 1.660 1.00 0.00 O ATOM 759 CB VAL A 51 1.446 6.133 3.129 1.00 0.00 C ATOM 760 CG1 VAL A 51 1.273 7.651 3.183 1.00 0.00 C ATOM 761 CG2 VAL A 51 0.073 5.593 2.702 1.00 0.00 C ATOM 0 H VAL A 51 2.114 3.788 2.956 1.00 0.00 H new ATOM 0 HA VAL A 51 2.305 5.963 1.180 1.00 0.00 H new ATOM 0 HB VAL A 51 1.749 5.732 4.096 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.453 7.900 3.857 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.193 8.109 3.546 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.049 8.027 2.185 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.688 5.943 3.399 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.162 5.949 1.699 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.094 4.503 2.705 1.00 0.00 H new ATOM 771 N LYS A 52 4.557 6.115 3.631 1.00 0.00 N ATOM 772 CA LYS A 52 5.767 6.783 4.139 1.00 0.00 C ATOM 773 C LYS A 52 6.959 6.636 3.202 1.00 0.00 C ATOM 774 O LYS A 52 7.798 7.537 3.112 1.00 0.00 O ATOM 775 CB LYS A 52 6.053 6.209 5.541 1.00 0.00 C ATOM 776 CG LYS A 52 5.030 6.795 6.527 1.00 0.00 C ATOM 777 CD LYS A 52 4.399 5.790 7.497 1.00 0.00 C ATOM 778 CE LYS A 52 4.243 6.277 8.934 1.00 0.00 C ATOM 779 NZ LYS A 52 5.505 6.177 9.680 1.00 0.00 N ATOM 0 H LYS A 52 4.225 5.383 4.259 1.00 0.00 H new ATOM 0 HA LYS A 52 5.596 7.858 4.198 1.00 0.00 H new ATOM 0 HB2 LYS A 52 5.984 5.121 5.526 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.067 6.460 5.853 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.518 7.577 7.108 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.233 7.272 5.956 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.416 5.512 7.117 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.007 4.885 7.502 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.902 7.312 8.933 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.475 5.689 9.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 5.361 6.517 10.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 5.818 5.185 9.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.231 6.758 9.214 1.00 0.00 H new ATOM 793 N GLU A 53 7.004 5.523 2.495 1.00 0.00 N ATOM 794 CA GLU A 53 7.988 5.143 1.507 1.00 0.00 C ATOM 795 C GLU A 53 7.700 5.872 0.187 1.00 0.00 C ATOM 796 O GLU A 53 8.549 6.564 -0.378 1.00 0.00 O ATOM 797 CB GLU A 53 7.912 3.618 1.370 1.00 0.00 C ATOM 798 CG GLU A 53 8.738 3.009 0.253 1.00 0.00 C ATOM 799 CD GLU A 53 10.222 2.802 0.580 1.00 0.00 C ATOM 800 OE1 GLU A 53 10.942 3.765 0.947 1.00 0.00 O ATOM 801 OE2 GLU A 53 10.683 1.644 0.466 1.00 0.00 O ATOM 0 H GLU A 53 6.291 4.802 2.609 1.00 0.00 H new ATOM 0 HA GLU A 53 8.999 5.426 1.800 1.00 0.00 H new ATOM 0 HB2 GLU A 53 8.228 3.172 2.313 1.00 0.00 H new ATOM 0 HB3 GLU A 53 6.870 3.338 1.218 1.00 0.00 H new ATOM 0 HG2 GLU A 53 8.303 2.046 -0.016 1.00 0.00 H new ATOM 0 HG3 GLU A 53 8.661 3.650 -0.625 1.00 0.00 H new ATOM 808 N ARG A 54 6.476 5.720 -0.321 1.00 0.00 N ATOM 809 CA ARG A 54 6.013 6.283 -1.586 1.00 0.00 C ATOM 810 C ARG A 54 6.009 7.808 -1.563 1.00 0.00 C ATOM 811 O ARG A 54 6.107 8.419 -2.620 1.00 0.00 O ATOM 812 CB ARG A 54 4.615 5.742 -1.890 1.00 0.00 C ATOM 813 CG ARG A 54 4.546 4.232 -2.157 1.00 0.00 C ATOM 814 CD ARG A 54 5.145 3.795 -3.488 1.00 0.00 C ATOM 815 NE ARG A 54 4.545 2.514 -3.899 1.00 0.00 N ATOM 816 CZ ARG A 54 3.352 2.404 -4.501 1.00 0.00 C ATOM 817 NH1 ARG A 54 2.697 3.491 -4.881 1.00 0.00 N ATOM 818 NH2 ARG A 54 2.827 1.205 -4.708 1.00 0.00 N ATOM 0 H ARG A 54 5.754 5.181 0.157 1.00 0.00 H new ATOM 0 HA ARG A 54 6.704 5.983 -2.373 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.961 5.977 -1.051 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.220 6.268 -2.759 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.063 3.710 -1.352 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.503 3.918 -2.122 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.963 4.555 -4.248 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.226 3.690 -3.396 1.00 0.00 H new ATOM 0 HE ARG A 54 5.069 1.659 -3.714 1.00 0.00 H new ATOM 0 HH11 ARG A 54 3.100 4.413 -4.716 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.790 3.406 -5.339 1.00 0.00 H new ATOM 0 HH21 ARG A 54 3.330 0.369 -4.410 1.00 0.00 H new ATOM 0 HH22 ARG A 54 1.920 1.118 -5.166 1.00 0.00 H new