USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=15 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 34 SER OG : rot 56:sc= 0.752 USER MOD Set 1.2: A 37 GLN : amide:sc= -0.496 K(o=0.044,f=-1.7!) USER MOD Set 1.3: A 44 HIS : no HD1:sc= -0.212 K(o=0.044,f=-2.8) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.27) 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 -157:sc= -1.02 (180deg=-1.92) USER MOD Single : A 28 SER OG : rot 82:sc= 1.25 USER MOD Single : A 30 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0422) USER MOD Single : A 31 MET CE :methyl 160:sc= -0.048 (180deg=-0.363) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0.0297 USER MOD Single : A 46 THR OG1 : rot -160:sc=-0.00172 USER MOD Single : A 49 TYR OH : rot 42:sc= 1.27 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.00319) USER MOD ----------------------------------------------------------------- ATOM 183 N TYR A 14 -5.295 -7.929 -1.087 1.00 0.00 N ATOM 184 CA TYR A 14 -5.405 -6.780 -1.990 1.00 0.00 C ATOM 185 C TYR A 14 -4.479 -6.974 -3.200 1.00 0.00 C ATOM 186 O TYR A 14 -3.423 -7.606 -3.093 1.00 0.00 O ATOM 187 CB TYR A 14 -5.061 -5.491 -1.220 1.00 0.00 C ATOM 188 CG TYR A 14 -3.673 -5.487 -0.604 1.00 0.00 C ATOM 189 CD1 TYR A 14 -2.562 -5.132 -1.386 1.00 0.00 C ATOM 190 CD2 TYR A 14 -3.479 -5.858 0.737 1.00 0.00 C ATOM 191 CE1 TYR A 14 -1.254 -5.270 -0.896 1.00 0.00 C ATOM 192 CE2 TYR A 14 -2.179 -6.002 1.241 1.00 0.00 C ATOM 193 CZ TYR A 14 -1.064 -5.754 0.416 1.00 0.00 C ATOM 194 OH TYR A 14 0.173 -6.053 0.886 1.00 0.00 O ATOM 0 HA TYR A 14 -6.426 -6.697 -2.362 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.148 -4.642 -1.898 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.798 -5.345 -0.430 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.717 -4.746 -2.383 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.330 -6.032 1.379 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.407 -5.010 -1.513 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.031 -6.305 2.267 1.00 0.00 H new ATOM 0 HH TYR A 14 0.104 -6.371 1.810 1.00 0.00 H new ATOM 204 N ASN A 15 -4.851 -6.434 -4.359 1.00 0.00 N ATOM 205 CA ASN A 15 -3.984 -6.433 -5.542 1.00 0.00 C ATOM 206 C ASN A 15 -2.932 -5.341 -5.361 1.00 0.00 C ATOM 207 O ASN A 15 -3.194 -4.386 -4.636 1.00 0.00 O ATOM 208 CB ASN A 15 -4.799 -6.148 -6.813 1.00 0.00 C ATOM 209 CG ASN A 15 -5.942 -7.131 -7.033 1.00 0.00 C ATOM 210 OD1 ASN A 15 -5.916 -8.276 -6.588 1.00 0.00 O ATOM 211 ND2 ASN A 15 -6.977 -6.713 -7.736 1.00 0.00 N ATOM 0 H ASN A 15 -5.756 -5.987 -4.507 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.514 -7.411 -5.648 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.204 -5.138 -6.757 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -4.134 -6.177 -7.676 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -7.761 -7.341 -7.912 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.993 -5.761 -8.103 1.00 0.00 H new ATOM 218 N SER A 16 -1.787 -5.404 -6.043 1.00 0.00 N ATOM 219 CA SER A 16 -0.797 -4.320 -5.979 1.00 0.00 C ATOM 220 C SER A 16 -1.397 -2.976 -6.407 1.00 0.00 C ATOM 221 O SER A 16 -1.020 -1.917 -5.912 1.00 0.00 O ATOM 222 CB SER A 16 0.400 -4.652 -6.864 1.00 0.00 C ATOM 223 OG SER A 16 0.981 -5.901 -6.529 1.00 0.00 O ATOM 0 H SER A 16 -1.521 -6.186 -6.642 1.00 0.00 H new ATOM 0 HA SER A 16 -0.475 -4.230 -4.942 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.086 -4.667 -7.908 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.150 -3.867 -6.768 1.00 0.00 H new ATOM 0 HG SER A 16 1.743 -6.076 -7.120 1.00 0.00 H new ATOM 229 N GLU A 17 -2.375 -3.038 -7.303 1.00 0.00 N ATOM 230 CA GLU A 17 -3.174 -1.924 -7.770 1.00 0.00 C ATOM 231 C GLU A 17 -3.906 -1.293 -6.583 1.00 0.00 C ATOM 232 O GLU A 17 -3.752 -0.113 -6.318 1.00 0.00 O ATOM 233 CB GLU A 17 -4.156 -2.463 -8.814 1.00 0.00 C ATOM 234 CG GLU A 17 -3.478 -3.195 -9.986 1.00 0.00 C ATOM 235 CD GLU A 17 -3.072 -2.240 -11.107 1.00 0.00 C ATOM 236 OE1 GLU A 17 -2.228 -1.342 -10.881 1.00 0.00 O ATOM 237 OE2 GLU A 17 -3.654 -2.385 -12.207 1.00 0.00 O ATOM 0 H GLU A 17 -2.642 -3.918 -7.744 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.555 -1.151 -8.224 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.852 -3.145 -8.326 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.745 -1.634 -9.207 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.595 -3.721 -9.622 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.157 -3.950 -10.382 1.00 0.00 H new ATOM 244 N ILE A 18 -4.660 -2.098 -5.838 1.00 0.00 N ATOM 245 CA ILE A 18 -5.473 -1.693 -4.695 1.00 0.00 C ATOM 246 C ILE A 18 -4.593 -1.067 -3.616 1.00 0.00 C ATOM 247 O ILE A 18 -5.025 -0.139 -2.934 1.00 0.00 O ATOM 248 CB ILE A 18 -6.204 -2.951 -4.178 1.00 0.00 C ATOM 249 CG1 ILE A 18 -7.251 -3.422 -5.214 1.00 0.00 C ATOM 250 CG2 ILE A 18 -6.821 -2.767 -2.785 1.00 0.00 C ATOM 251 CD1 ILE A 18 -8.631 -2.808 -4.976 1.00 0.00 C ATOM 0 H ILE A 18 -4.723 -3.099 -6.025 1.00 0.00 H new ATOM 0 HA ILE A 18 -6.204 -0.937 -4.982 1.00 0.00 H new ATOM 0 HB ILE A 18 -5.453 -3.732 -4.058 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.909 -3.161 -6.215 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.330 -4.509 -5.177 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.319 -3.688 -2.483 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -6.036 -2.527 -2.068 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.547 -1.955 -2.813 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.327 -3.173 -5.732 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.989 -3.091 -3.986 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.562 -1.722 -5.040 1.00 0.00 H new ATOM 263 N LEU A 19 -3.379 -1.590 -3.438 1.00 0.00 N ATOM 264 CA LEU A 19 -2.427 -1.015 -2.507 1.00 0.00 C ATOM 265 C LEU A 19 -2.085 0.409 -2.934 1.00 0.00 C ATOM 266 O LEU A 19 -2.144 1.323 -2.115 1.00 0.00 O ATOM 267 CB LEU A 19 -1.204 -1.932 -2.403 1.00 0.00 C ATOM 268 CG LEU A 19 -0.057 -1.342 -1.577 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.541 -1.084 -0.147 1.00 0.00 C ATOM 270 CD2 LEU A 19 1.100 -2.344 -1.568 1.00 0.00 C ATOM 0 H LEU A 19 -3.038 -2.414 -3.932 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.856 -0.943 -1.507 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.509 -2.880 -1.959 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.841 -2.152 -3.407 1.00 0.00 H new ATOM 0 HG LEU A 19 0.277 -0.399 -2.010 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.274 -0.664 0.443 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.374 -0.382 -0.166 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.867 -2.022 0.302 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.927 -1.940 -0.984 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.766 -3.282 -1.124 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.433 -2.525 -2.590 1.00 0.00 H new ATOM 282 N GLU A 20 -1.750 0.591 -4.207 1.00 0.00 N ATOM 283 CA GLU A 20 -1.434 1.886 -4.779 1.00 0.00 C ATOM 284 C GLU A 20 -2.609 2.856 -4.641 1.00 0.00 C ATOM 285 O GLU A 20 -2.388 4.012 -4.282 1.00 0.00 O ATOM 286 CB GLU A 20 -1.036 1.700 -6.249 1.00 0.00 C ATOM 287 CG GLU A 20 0.459 1.437 -6.414 1.00 0.00 C ATOM 288 CD GLU A 20 1.170 2.759 -6.662 1.00 0.00 C ATOM 289 OE1 GLU A 20 1.208 3.157 -7.849 1.00 0.00 O ATOM 290 OE2 GLU A 20 1.583 3.430 -5.683 1.00 0.00 O ATOM 0 H GLU A 20 -1.691 -0.174 -4.879 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.598 2.323 -4.234 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.598 0.868 -6.673 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.311 2.591 -6.813 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.858 0.957 -5.520 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.632 0.755 -7.246 1.00 0.00 H new ATOM 297 N GLU A 21 -3.842 2.406 -4.880 1.00 0.00 N ATOM 298 CA GLU A 21 -5.055 3.172 -4.669 1.00 0.00 C ATOM 299 C GLU A 21 -5.147 3.690 -3.241 1.00 0.00 C ATOM 300 O GLU A 21 -5.301 4.890 -3.026 1.00 0.00 O ATOM 301 CB GLU A 21 -6.263 2.323 -4.951 1.00 0.00 C ATOM 302 CG GLU A 21 -6.520 1.726 -6.316 1.00 0.00 C ATOM 303 CD GLU A 21 -6.833 2.780 -7.375 1.00 0.00 C ATOM 304 OE1 GLU A 21 -5.940 3.568 -7.763 1.00 0.00 O ATOM 305 OE2 GLU A 21 -7.976 2.788 -7.892 1.00 0.00 O ATOM 0 H GLU A 21 -4.021 1.467 -5.237 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.024 4.021 -5.352 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.236 1.493 -4.245 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.136 2.926 -4.702 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.646 1.154 -6.627 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.353 1.026 -6.250 1.00 0.00 H new ATOM 312 N ALA A 22 -5.078 2.774 -2.280 1.00 0.00 N ATOM 313 CA ALA A 22 -5.225 3.040 -0.851 1.00 0.00 C ATOM 314 C ALA A 22 -4.098 3.910 -0.304 1.00 0.00 C ATOM 315 O ALA A 22 -4.236 4.480 0.779 1.00 0.00 O ATOM 316 CB ALA A 22 -5.221 1.706 -0.113 1.00 0.00 C ATOM 0 H ALA A 22 -4.912 1.788 -2.482 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.160 3.580 -0.701 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.330 1.882 0.957 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.050 1.092 -0.466 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.280 1.189 -0.302 1.00 0.00 H new ATOM 322 N ILE A 23 -2.996 4.027 -1.036 1.00 0.00 N ATOM 323 CA ILE A 23 -1.957 5.005 -0.752 1.00 0.00 C ATOM 324 C ILE A 23 -2.440 6.349 -1.294 1.00 0.00 C ATOM 325 O ILE A 23 -2.511 7.325 -0.548 1.00 0.00 O ATOM 326 CB ILE A 23 -0.638 4.495 -1.360 1.00 0.00 C ATOM 327 CG1 ILE A 23 -0.082 3.377 -0.459 1.00 0.00 C ATOM 328 CG2 ILE A 23 0.431 5.584 -1.522 1.00 0.00 C ATOM 329 CD1 ILE A 23 0.804 2.404 -1.234 1.00 0.00 C ATOM 0 H ILE A 23 -2.799 3.442 -1.848 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.762 5.144 0.311 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.868 4.134 -2.362 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.492 3.820 0.355 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.910 2.831 -0.006 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.331 5.149 -1.956 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.055 6.369 -2.178 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.668 6.009 -0.547 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.174 1.632 -0.559 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.224 1.940 -2.032 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.647 2.944 -1.665 1.00 0.00 H new ATOM 341 N SER A 24 -2.834 6.382 -2.566 1.00 0.00 N ATOM 342 CA SER A 24 -3.266 7.555 -3.308 1.00 0.00 C ATOM 343 C SER A 24 -4.350 8.351 -2.563 1.00 0.00 C ATOM 344 O SER A 24 -4.235 9.575 -2.480 1.00 0.00 O ATOM 345 CB SER A 24 -3.770 7.046 -4.671 1.00 0.00 C ATOM 346 OG SER A 24 -3.607 7.945 -5.743 1.00 0.00 O ATOM 0 H SER A 24 -2.860 5.537 -3.136 1.00 0.00 H new ATOM 0 HA SER A 24 -2.438 8.253 -3.432 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.247 6.120 -4.911 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.828 6.801 -4.581 1.00 0.00 H new ATOM 0 HG SER A 24 -3.952 7.539 -6.566 1.00 0.00 H new ATOM 352 N VAL A 25 -5.371 7.698 -1.991 1.00 0.00 N ATOM 353 CA VAL A 25 -6.398 8.343 -1.163 1.00 0.00 C ATOM 354 C VAL A 25 -5.741 9.138 -0.033 1.00 0.00 C ATOM 355 O VAL A 25 -5.925 10.346 0.055 1.00 0.00 O ATOM 356 CB VAL A 25 -7.437 7.320 -0.622 1.00 0.00 C ATOM 357 CG1 VAL A 25 -8.716 7.316 -1.452 1.00 0.00 C ATOM 358 CG2 VAL A 25 -6.916 5.919 -0.454 1.00 0.00 C ATOM 0 H VAL A 25 -5.508 6.692 -2.092 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.953 9.039 -1.793 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.663 7.676 0.383 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.415 6.588 -1.040 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.169 8.307 -1.428 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.480 7.050 -2.482 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.711 5.278 -0.073 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.575 5.540 -1.417 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.084 5.922 0.250 1.00 0.00 H new ATOM 368 N VAL A 26 -4.993 8.475 0.839 1.00 0.00 N ATOM 369 CA VAL A 26 -4.328 9.038 2.009 1.00 0.00 C ATOM 370 C VAL A 26 -3.393 10.167 1.576 1.00 0.00 C ATOM 371 O VAL A 26 -3.456 11.250 2.151 1.00 0.00 O ATOM 372 CB VAL A 26 -3.590 7.917 2.774 1.00 0.00 C ATOM 373 CG1 VAL A 26 -2.956 8.433 4.070 1.00 0.00 C ATOM 374 CG2 VAL A 26 -4.535 6.766 3.145 1.00 0.00 C ATOM 0 H VAL A 26 -4.824 7.474 0.744 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.061 9.469 2.691 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.814 7.560 2.097 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.447 7.614 4.577 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.236 9.217 3.836 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.733 8.836 4.720 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.979 5.997 3.682 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.337 7.144 3.780 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.961 6.338 2.238 1.00 0.00 H new ATOM 384 N MET A 27 -2.593 9.952 0.528 1.00 0.00 N ATOM 385 CA MET A 27 -1.692 10.956 -0.026 1.00 0.00 C ATOM 386 C MET A 27 -2.446 12.192 -0.524 1.00 0.00 C ATOM 387 O MET A 27 -1.973 13.322 -0.396 1.00 0.00 O ATOM 388 CB MET A 27 -0.882 10.342 -1.171 1.00 0.00 C ATOM 389 CG MET A 27 0.163 9.377 -0.623 1.00 0.00 C ATOM 390 SD MET A 27 1.456 8.953 -1.807 1.00 0.00 S ATOM 391 CE MET A 27 2.808 9.115 -0.631 1.00 0.00 C ATOM 0 H MET A 27 -2.556 9.060 0.035 1.00 0.00 H new ATOM 0 HA MET A 27 -1.023 11.281 0.771 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.548 9.817 -1.856 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.394 11.131 -1.744 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.623 9.819 0.261 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.335 8.463 -0.300 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.737 9.305 -1.169 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.604 9.945 0.046 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.903 8.194 -0.057 1.00 0.00 H new ATOM 401 N SER A 28 -3.643 11.987 -1.075 1.00 0.00 N ATOM 402 CA SER A 28 -4.536 13.050 -1.520 1.00 0.00 C ATOM 403 C SER A 28 -5.415 13.568 -0.370 1.00 0.00 C ATOM 404 O SER A 28 -6.333 14.356 -0.604 1.00 0.00 O ATOM 405 CB SER A 28 -5.356 12.563 -2.721 1.00 0.00 C ATOM 406 OG SER A 28 -4.508 11.949 -3.683 1.00 0.00 O ATOM 0 H SER A 28 -4.025 11.053 -1.227 1.00 0.00 H new ATOM 0 HA SER A 28 -3.942 13.904 -1.845 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.113 11.853 -2.389 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.883 13.403 -3.174 1.00 0.00 H new ATOM 0 HG SER A 28 -4.333 11.021 -3.420 1.00 0.00 H new ATOM 412 N GLY A 29 -5.164 13.133 0.870 1.00 0.00 N ATOM 413 CA GLY A 29 -5.809 13.640 2.068 1.00 0.00 C ATOM 414 C GLY A 29 -7.176 13.019 2.333 1.00 0.00 C ATOM 415 O GLY A 29 -7.849 13.417 3.291 1.00 0.00 O ATOM 0 H GLY A 29 -4.485 12.397 1.064 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.162 13.454 2.925 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.921 14.721 1.981 1.00 0.00 H new ATOM 419 N LYS A 30 -7.607 12.052 1.513 1.00 0.00 N ATOM 420 CA LYS A 30 -8.997 11.603 1.451 1.00 0.00 C ATOM 421 C LYS A 30 -9.445 10.974 2.754 1.00 0.00 C ATOM 422 O LYS A 30 -10.631 11.025 3.096 1.00 0.00 O ATOM 423 CB LYS A 30 -9.152 10.588 0.308 1.00 0.00 C ATOM 424 CG LYS A 30 -8.994 11.195 -1.096 1.00 0.00 C ATOM 425 CD LYS A 30 -9.994 12.333 -1.330 1.00 0.00 C ATOM 426 CE LYS A 30 -10.375 12.503 -2.807 1.00 0.00 C ATOM 427 NZ LYS A 30 -11.237 11.405 -3.297 1.00 0.00 N ATOM 0 H LYS A 30 -6.991 11.556 0.869 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.626 12.475 1.271 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.413 9.797 0.436 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.134 10.121 0.382 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.978 11.570 -1.219 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.141 10.420 -1.848 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.895 12.142 -0.748 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.567 13.266 -0.961 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.892 13.454 -2.939 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.468 12.547 -3.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.632 11.661 -4.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.673 10.536 -3.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.012 11.245 -2.623 1.00 0.00 H new ATOM 441 N MET A 31 -8.508 10.358 3.462 1.00 0.00 N ATOM 442 CA MET A 31 -8.702 9.672 4.717 1.00 0.00 C ATOM 443 C MET A 31 -7.345 9.474 5.377 1.00 0.00 C ATOM 444 O MET A 31 -6.315 9.825 4.798 1.00 0.00 O ATOM 445 CB MET A 31 -9.385 8.331 4.465 1.00 0.00 C ATOM 446 CG MET A 31 -8.644 7.393 3.527 1.00 0.00 C ATOM 447 SD MET A 31 -9.703 6.059 2.919 1.00 0.00 S ATOM 448 CE MET A 31 -10.783 6.941 1.792 1.00 0.00 C ATOM 0 H MET A 31 -7.537 10.326 3.151 1.00 0.00 H new ATOM 0 HA MET A 31 -9.339 10.259 5.379 1.00 0.00 H new ATOM 0 HB2 MET A 31 -9.524 7.827 5.421 1.00 0.00 H new ATOM 0 HB3 MET A 31 -10.378 8.518 4.056 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.255 7.960 2.681 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.786 6.966 4.046 1.00 0.00 H new ATOM 0 HE1 MET A 31 -11.234 6.236 1.094 1.00 0.00 H new ATOM 0 HE2 MET A 31 -11.567 7.443 2.358 1.00 0.00 H new ATOM 0 HE3 MET A 31 -10.205 7.681 1.238 1.00 0.00 H new ATOM 458 N SER A 32 -7.355 8.918 6.581 1.00 0.00 N ATOM 459 CA SER A 32 -6.164 8.543 7.327 1.00 0.00 C ATOM 460 C SER A 32 -5.714 7.154 6.876 1.00 0.00 C ATOM 461 O SER A 32 -6.484 6.442 6.219 1.00 0.00 O ATOM 462 CB SER A 32 -6.512 8.550 8.818 1.00 0.00 C ATOM 463 OG SER A 32 -7.155 9.766 9.168 1.00 0.00 O ATOM 0 H SER A 32 -8.220 8.710 7.080 1.00 0.00 H new ATOM 0 HA SER A 32 -5.349 9.244 7.147 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.162 7.707 9.051 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.606 8.426 9.411 1.00 0.00 H new ATOM 0 HG SER A 32 -7.374 9.757 10.123 1.00 0.00 H new ATOM 469 N VAL A 33 -4.509 6.744 7.276 1.00 0.00 N ATOM 470 CA VAL A 33 -3.998 5.404 7.024 1.00 0.00 C ATOM 471 C VAL A 33 -4.994 4.392 7.594 1.00 0.00 C ATOM 472 O VAL A 33 -5.475 3.554 6.839 1.00 0.00 O ATOM 473 CB VAL A 33 -2.572 5.235 7.594 1.00 0.00 C ATOM 474 CG1 VAL A 33 -2.032 3.820 7.375 1.00 0.00 C ATOM 475 CG2 VAL A 33 -1.564 6.203 6.953 1.00 0.00 C ATOM 0 H VAL A 33 -3.859 7.340 7.788 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.906 5.229 5.952 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.670 5.448 8.659 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.027 3.746 7.791 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.684 3.101 7.871 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.999 3.604 6.307 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.578 6.043 7.389 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.520 6.023 5.879 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.879 7.230 7.136 1.00 0.00 H new ATOM 485 N SER A 34 -5.366 4.485 8.879 1.00 0.00 N ATOM 486 CA SER A 34 -6.213 3.469 9.508 1.00 0.00 C ATOM 487 C SER A 34 -7.564 3.325 8.802 1.00 0.00 C ATOM 488 O SER A 34 -8.133 2.232 8.734 1.00 0.00 O ATOM 489 CB SER A 34 -6.403 3.784 11.000 1.00 0.00 C ATOM 490 OG SER A 34 -6.308 2.627 11.803 1.00 0.00 O ATOM 0 H SER A 34 -5.094 5.249 9.497 1.00 0.00 H new ATOM 0 HA SER A 34 -5.703 2.510 9.412 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.651 4.507 11.316 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.377 4.250 11.151 1.00 0.00 H new ATOM 0 HG SER A 34 -5.452 2.181 11.634 1.00 0.00 H new ATOM 496 N LYS A 35 -8.079 4.431 8.263 1.00 0.00 N ATOM 497 CA LYS A 35 -9.314 4.442 7.504 1.00 0.00 C ATOM 498 C LYS A 35 -9.107 3.653 6.214 1.00 0.00 C ATOM 499 O LYS A 35 -9.641 2.552 6.114 1.00 0.00 O ATOM 500 CB LYS A 35 -9.768 5.892 7.321 1.00 0.00 C ATOM 501 CG LYS A 35 -11.098 5.994 6.550 1.00 0.00 C ATOM 502 CD LYS A 35 -12.177 6.849 7.230 1.00 0.00 C ATOM 503 CE LYS A 35 -12.472 8.152 6.484 1.00 0.00 C ATOM 504 NZ LYS A 35 -13.688 8.792 7.019 1.00 0.00 N ATOM 0 H LYS A 35 -7.641 5.348 8.346 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.130 3.942 8.025 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.880 6.362 8.298 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -8.997 6.447 6.787 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.897 6.408 5.562 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.492 4.989 6.401 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -13.095 6.268 7.310 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.859 7.083 8.246 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -11.625 8.832 6.579 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -12.599 7.948 5.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -13.872 9.675 6.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -14.497 8.149 6.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.553 9.005 8.028 1.00 0.00 H new ATOM 518 N ALA A 36 -8.342 4.161 5.241 1.00 0.00 N ATOM 519 CA ALA A 36 -8.079 3.461 3.984 1.00 0.00 C ATOM 520 C ALA A 36 -7.645 2.011 4.165 1.00 0.00 C ATOM 521 O ALA A 36 -8.134 1.168 3.423 1.00 0.00 O ATOM 522 CB ALA A 36 -6.996 4.206 3.190 1.00 0.00 C ATOM 0 H ALA A 36 -7.888 5.072 5.306 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.026 3.446 3.445 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.804 3.680 2.255 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.335 5.219 2.974 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -6.079 4.248 3.777 1.00 0.00 H new ATOM 528 N GLN A 37 -6.808 1.684 5.150 1.00 0.00 N ATOM 529 CA GLN A 37 -6.494 0.313 5.532 1.00 0.00 C ATOM 530 C GLN A 37 -7.781 -0.511 5.562 1.00 0.00 C ATOM 531 O GLN A 37 -7.901 -1.521 4.864 1.00 0.00 O ATOM 532 CB GLN A 37 -5.735 0.348 6.878 1.00 0.00 C ATOM 533 CG GLN A 37 -5.900 -0.891 7.785 1.00 0.00 C ATOM 534 CD GLN A 37 -6.461 -0.626 9.182 1.00 0.00 C ATOM 535 OE1 GLN A 37 -6.011 0.248 9.916 1.00 0.00 O ATOM 536 NE2 GLN A 37 -7.426 -1.420 9.611 1.00 0.00 N ATOM 0 H GLN A 37 -6.321 2.381 5.714 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.842 -0.176 4.808 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -4.673 0.481 6.670 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.063 1.226 7.434 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.555 -1.602 7.281 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.928 -1.372 7.890 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.799 -2.146 8.999 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.798 -1.307 10.554 1.00 0.00 H new ATOM 545 N SER A 38 -8.736 -0.082 6.381 1.00 0.00 N ATOM 546 CA SER A 38 -9.943 -0.833 6.623 1.00 0.00 C ATOM 547 C SER A 38 -10.910 -0.742 5.422 1.00 0.00 C ATOM 548 O SER A 38 -11.782 -1.604 5.277 1.00 0.00 O ATOM 549 CB SER A 38 -10.572 -0.289 7.912 1.00 0.00 C ATOM 550 OG SER A 38 -11.425 -1.255 8.502 1.00 0.00 O ATOM 0 H SER A 38 -8.686 0.799 6.892 1.00 0.00 H new ATOM 0 HA SER A 38 -9.717 -1.893 6.742 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.787 -0.012 8.616 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.138 0.616 7.692 1.00 0.00 H new ATOM 0 HG SER A 38 -11.815 -0.889 9.323 1.00 0.00 H new ATOM 556 N ILE A 39 -10.795 0.279 4.560 1.00 0.00 N ATOM 557 CA ILE A 39 -11.610 0.415 3.347 1.00 0.00 C ATOM 558 C ILE A 39 -11.131 -0.566 2.271 1.00 0.00 C ATOM 559 O ILE A 39 -11.929 -1.304 1.691 1.00 0.00 O ATOM 560 CB ILE A 39 -11.692 1.882 2.857 1.00 0.00 C ATOM 561 CG1 ILE A 39 -12.330 2.737 3.974 1.00 0.00 C ATOM 562 CG2 ILE A 39 -12.501 1.988 1.548 1.00 0.00 C ATOM 563 CD1 ILE A 39 -12.752 4.144 3.564 1.00 0.00 C ATOM 0 H ILE A 39 -10.127 1.039 4.688 1.00 0.00 H new ATOM 0 HA ILE A 39 -12.638 0.144 3.589 1.00 0.00 H new ATOM 0 HB ILE A 39 -10.689 2.250 2.641 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -13.205 2.211 4.355 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -11.621 2.815 4.798 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -12.541 3.029 1.229 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -12.021 1.389 0.774 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -13.513 1.620 1.715 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -13.187 4.658 4.421 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.881 4.697 3.213 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -13.490 4.084 2.764 1.00 0.00 H new ATOM 575 N TYR A 40 -9.834 -0.548 1.986 1.00 0.00 N ATOM 576 CA TYR A 40 -9.210 -1.184 0.835 1.00 0.00 C ATOM 577 C TYR A 40 -8.776 -2.621 1.128 1.00 0.00 C ATOM 578 O TYR A 40 -8.561 -3.395 0.193 1.00 0.00 O ATOM 579 CB TYR A 40 -8.011 -0.318 0.432 1.00 0.00 C ATOM 580 CG TYR A 40 -8.388 0.934 -0.347 1.00 0.00 C ATOM 581 CD1 TYR A 40 -8.831 2.100 0.314 1.00 0.00 C ATOM 582 CD2 TYR A 40 -8.196 0.975 -1.736 1.00 0.00 C ATOM 583 CE1 TYR A 40 -9.093 3.291 -0.390 1.00 0.00 C ATOM 584 CE2 TYR A 40 -8.447 2.154 -2.442 1.00 0.00 C ATOM 585 CZ TYR A 40 -8.896 3.313 -1.789 1.00 0.00 C ATOM 586 OH TYR A 40 -9.087 4.439 -2.522 1.00 0.00 O ATOM 0 H TYR A 40 -9.159 -0.067 2.580 1.00 0.00 H new ATOM 0 HA TYR A 40 -9.931 -1.255 0.021 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.469 -0.025 1.331 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.329 -0.917 -0.171 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -8.972 2.078 1.384 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.854 0.095 -2.260 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -9.438 4.172 0.130 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -8.293 2.174 -3.511 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.899 4.251 -3.465 1.00 0.00 H new ATOM 596 N GLY A 41 -8.656 -2.983 2.408 1.00 0.00 N ATOM 597 CA GLY A 41 -8.291 -4.326 2.834 1.00 0.00 C ATOM 598 C GLY A 41 -6.791 -4.462 3.050 1.00 0.00 C ATOM 599 O GLY A 41 -6.253 -5.563 2.962 1.00 0.00 O ATOM 0 H GLY A 41 -8.813 -2.339 3.183 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.815 -4.569 3.758 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.617 -5.047 2.084 1.00 0.00 H new ATOM 603 N ILE A 42 -6.097 -3.351 3.292 1.00 0.00 N ATOM 604 CA ILE A 42 -4.649 -3.330 3.452 1.00 0.00 C ATOM 605 C ILE A 42 -4.338 -3.456 4.952 1.00 0.00 C ATOM 606 O ILE A 42 -5.080 -2.887 5.750 1.00 0.00 O ATOM 607 CB ILE A 42 -4.079 -2.013 2.874 1.00 0.00 C ATOM 608 CG1 ILE A 42 -4.729 -1.501 1.579 1.00 0.00 C ATOM 609 CG2 ILE A 42 -2.561 -2.153 2.682 1.00 0.00 C ATOM 610 CD1 ILE A 42 -4.565 -2.375 0.346 1.00 0.00 C ATOM 0 H ILE A 42 -6.531 -2.432 3.383 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.186 -4.156 2.913 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.324 -1.253 3.615 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.795 -1.366 1.762 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.317 -0.517 1.357 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.159 -1.225 2.275 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.090 -2.362 3.643 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.355 -2.971 1.992 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.067 -1.907 -0.501 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.505 -2.491 0.121 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -5.006 -3.354 0.533 1.00 0.00 H new ATOM 622 N PRO A 43 -3.261 -4.136 5.387 1.00 0.00 N ATOM 623 CA PRO A 43 -2.744 -4.007 6.748 1.00 0.00 C ATOM 624 C PRO A 43 -2.335 -2.558 7.026 1.00 0.00 C ATOM 625 O PRO A 43 -1.744 -1.910 6.158 1.00 0.00 O ATOM 626 CB PRO A 43 -1.497 -4.900 6.807 1.00 0.00 C ATOM 627 CG PRO A 43 -1.647 -5.859 5.629 1.00 0.00 C ATOM 628 CD PRO A 43 -2.450 -5.056 4.613 1.00 0.00 C ATOM 0 HA PRO A 43 -3.495 -4.293 7.484 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.584 -4.310 6.723 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.442 -5.440 7.752 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.678 -6.157 5.229 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -2.167 -6.772 5.919 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.791 -4.518 3.931 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.074 -5.710 4.004 1.00 0.00 H new ATOM 636 N HIS A 44 -2.551 -2.063 8.247 1.00 0.00 N ATOM 637 CA HIS A 44 -2.127 -0.717 8.621 1.00 0.00 C ATOM 638 C HIS A 44 -0.608 -0.635 8.551 1.00 0.00 C ATOM 639 O HIS A 44 -0.091 0.329 8.007 1.00 0.00 O ATOM 640 CB HIS A 44 -2.619 -0.342 10.026 1.00 0.00 C ATOM 641 CG HIS A 44 -2.519 1.130 10.367 1.00 0.00 C ATOM 642 ND1 HIS A 44 -3.558 1.924 10.796 1.00 0.00 N ATOM 643 CD2 HIS A 44 -1.382 1.897 10.396 1.00 0.00 C ATOM 644 CE1 HIS A 44 -3.049 3.130 11.097 1.00 0.00 C ATOM 645 NE2 HIS A 44 -1.725 3.166 10.881 1.00 0.00 N ATOM 0 H HIS A 44 -3.018 -2.578 8.993 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.568 -0.006 7.922 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.659 -0.653 10.125 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.045 -0.909 10.759 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.394 1.578 10.097 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.630 3.963 11.465 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -1.098 3.955 11.038 1.00 0.00 H new ATOM 653 N SER A 45 0.102 -1.631 9.084 1.00 0.00 N ATOM 654 CA SER A 45 1.557 -1.668 9.118 1.00 0.00 C ATOM 655 C SER A 45 2.129 -1.504 7.706 1.00 0.00 C ATOM 656 O SER A 45 2.989 -0.651 7.481 1.00 0.00 O ATOM 657 CB SER A 45 2.001 -2.988 9.763 1.00 0.00 C ATOM 658 OG SER A 45 1.223 -3.277 10.919 1.00 0.00 O ATOM 0 H SER A 45 -0.332 -2.449 9.512 1.00 0.00 H new ATOM 0 HA SER A 45 1.940 -0.840 9.715 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.904 -3.800 9.042 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.055 -2.928 10.035 1.00 0.00 H new ATOM 0 HG SER A 45 1.523 -4.123 11.312 1.00 0.00 H new ATOM 664 N THR A 46 1.617 -2.292 6.754 1.00 0.00 N ATOM 665 CA THR A 46 2.023 -2.223 5.364 1.00 0.00 C ATOM 666 C THR A 46 1.657 -0.855 4.789 1.00 0.00 C ATOM 667 O THR A 46 2.522 -0.192 4.227 1.00 0.00 O ATOM 668 CB THR A 46 1.356 -3.374 4.596 1.00 0.00 C ATOM 669 OG1 THR A 46 1.513 -4.594 5.297 1.00 0.00 O ATOM 670 CG2 THR A 46 1.901 -3.539 3.176 1.00 0.00 C ATOM 0 H THR A 46 0.904 -2.998 6.938 1.00 0.00 H new ATOM 0 HA THR A 46 3.103 -2.334 5.270 1.00 0.00 H new ATOM 0 HB THR A 46 0.300 -3.116 4.518 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.380 -5.345 4.681 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.391 -4.367 2.685 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.730 -2.622 2.612 1.00 0.00 H new ATOM 0 HG23 THR A 46 2.970 -3.745 3.218 1.00 0.00 H new ATOM 678 N LEU A 47 0.398 -0.423 4.925 1.00 0.00 N ATOM 679 CA LEU A 47 -0.080 0.832 4.366 1.00 0.00 C ATOM 680 C LEU A 47 0.762 2.000 4.876 1.00 0.00 C ATOM 681 O LEU A 47 1.174 2.811 4.060 1.00 0.00 O ATOM 682 CB LEU A 47 -1.570 1.032 4.692 1.00 0.00 C ATOM 683 CG LEU A 47 -2.169 2.255 3.968 1.00 0.00 C ATOM 684 CD1 LEU A 47 -2.270 2.058 2.463 1.00 0.00 C ATOM 685 CD2 LEU A 47 -3.608 2.478 4.424 1.00 0.00 C ATOM 0 H LEU A 47 -0.318 -0.944 5.431 1.00 0.00 H new ATOM 0 HA LEU A 47 0.024 0.795 3.282 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.125 0.137 4.409 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.691 1.155 5.768 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.504 3.086 4.205 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.698 2.951 2.007 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.276 1.882 2.052 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.908 1.200 2.250 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -4.023 3.344 3.908 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.204 1.596 4.191 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.626 2.654 5.500 1.00 0.00 H new ATOM 697 N GLU A 48 1.067 2.066 6.177 1.00 0.00 N ATOM 698 CA GLU A 48 1.956 3.059 6.767 1.00 0.00 C ATOM 699 C GLU A 48 3.250 3.071 5.977 1.00 0.00 C ATOM 700 O GLU A 48 3.536 4.064 5.315 1.00 0.00 O ATOM 701 CB GLU A 48 2.258 2.785 8.256 1.00 0.00 C ATOM 702 CG GLU A 48 1.495 3.732 9.179 1.00 0.00 C ATOM 703 CD GLU A 48 2.054 3.745 10.595 1.00 0.00 C ATOM 704 OE1 GLU A 48 2.102 2.681 11.251 1.00 0.00 O ATOM 705 OE2 GLU A 48 2.365 4.848 11.102 1.00 0.00 O ATOM 0 H GLU A 48 0.690 1.411 6.862 1.00 0.00 H new ATOM 0 HA GLU A 48 1.456 4.027 6.723 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.994 1.755 8.496 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.328 2.890 8.434 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.531 4.741 8.769 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.446 3.438 9.209 1.00 0.00 H new ATOM 712 N TYR A 49 4.004 1.970 6.022 1.00 0.00 N ATOM 713 CA TYR A 49 5.284 1.830 5.346 1.00 0.00 C ATOM 714 C TYR A 49 5.167 2.299 3.901 1.00 0.00 C ATOM 715 O TYR A 49 5.971 3.100 3.447 1.00 0.00 O ATOM 716 CB TYR A 49 5.723 0.359 5.430 1.00 0.00 C ATOM 717 CG TYR A 49 6.855 -0.019 4.498 1.00 0.00 C ATOM 718 CD1 TYR A 49 6.547 -0.418 3.189 1.00 0.00 C ATOM 719 CD2 TYR A 49 8.193 0.023 4.914 1.00 0.00 C ATOM 720 CE1 TYR A 49 7.558 -0.750 2.275 1.00 0.00 C ATOM 721 CE2 TYR A 49 9.216 -0.328 4.016 1.00 0.00 C ATOM 722 CZ TYR A 49 8.908 -0.693 2.687 1.00 0.00 C ATOM 723 OH TYR A 49 9.901 -0.932 1.789 1.00 0.00 O ATOM 0 H TYR A 49 3.731 1.136 6.542 1.00 0.00 H new ATOM 0 HA TYR A 49 6.039 2.451 5.828 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.027 0.143 6.454 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.864 -0.275 5.212 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.514 -0.471 2.879 1.00 0.00 H new ATOM 0 HD2 TYR A 49 8.437 0.324 5.922 1.00 0.00 H new ATOM 0 HE1 TYR A 49 7.307 -1.046 1.267 1.00 0.00 H new ATOM 0 HE2 TYR A 49 10.245 -0.318 4.345 1.00 0.00 H new ATOM 0 HH TYR A 49 9.688 -0.491 0.940 1.00 0.00 H new ATOM 733 N LYS A 50 4.163 1.821 3.173 1.00 0.00 N ATOM 734 CA LYS A 50 4.042 2.011 1.745 1.00 0.00 C ATOM 735 C LYS A 50 3.725 3.465 1.390 1.00 0.00 C ATOM 736 O LYS A 50 4.297 3.974 0.424 1.00 0.00 O ATOM 737 CB LYS A 50 2.972 1.031 1.254 1.00 0.00 C ATOM 738 CG LYS A 50 3.401 -0.441 1.182 1.00 0.00 C ATOM 739 CD LYS A 50 4.573 -0.648 0.214 1.00 0.00 C ATOM 740 CE LYS A 50 4.807 -2.108 -0.187 1.00 0.00 C ATOM 741 NZ LYS A 50 5.755 -2.182 -1.317 1.00 0.00 N ATOM 0 H LYS A 50 3.398 1.280 3.575 1.00 0.00 H new ATOM 0 HA LYS A 50 4.988 1.805 1.244 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.107 1.106 1.913 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.646 1.344 0.262 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.686 -0.785 2.176 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.555 -1.051 0.864 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.394 -0.060 -0.686 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.482 -0.259 0.673 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.198 -2.668 0.663 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.861 -2.572 -0.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.905 -3.177 -1.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.366 -1.664 -2.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.662 -1.757 -1.038 1.00 0.00 H new ATOM 755 N VAL A 51 2.881 4.149 2.167 1.00 0.00 N ATOM 756 CA VAL A 51 2.701 5.597 2.097 1.00 0.00 C ATOM 757 C VAL A 51 4.046 6.277 2.396 1.00 0.00 C ATOM 758 O VAL A 51 4.500 7.124 1.632 1.00 0.00 O ATOM 759 CB VAL A 51 1.601 6.034 3.096 1.00 0.00 C ATOM 760 CG1 VAL A 51 1.406 7.550 3.151 1.00 0.00 C ATOM 761 CG2 VAL A 51 0.210 5.463 2.798 1.00 0.00 C ATOM 0 H VAL A 51 2.295 3.703 2.873 1.00 0.00 H new ATOM 0 HA VAL A 51 2.377 5.896 1.100 1.00 0.00 H new ATOM 0 HB VAL A 51 1.982 5.639 4.038 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.622 7.790 3.869 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.337 8.026 3.458 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.119 7.916 2.165 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.498 5.820 3.546 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.113 5.788 1.809 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.250 4.374 2.827 1.00 0.00 H new ATOM 771 N LYS A 52 4.681 5.925 3.515 1.00 0.00 N ATOM 772 CA LYS A 52 5.858 6.597 4.085 1.00 0.00 C ATOM 773 C LYS A 52 7.089 6.471 3.207 1.00 0.00 C ATOM 774 O LYS A 52 7.925 7.368 3.209 1.00 0.00 O ATOM 775 CB LYS A 52 6.069 6.053 5.507 1.00 0.00 C ATOM 776 CG LYS A 52 4.948 6.626 6.397 1.00 0.00 C ATOM 777 CD LYS A 52 4.530 5.733 7.570 1.00 0.00 C ATOM 778 CE LYS A 52 5.044 6.189 8.939 1.00 0.00 C ATOM 779 NZ LYS A 52 4.383 7.425 9.406 1.00 0.00 N ATOM 0 H LYS A 52 4.378 5.129 4.076 1.00 0.00 H new ATOM 0 HA LYS A 52 5.680 7.671 4.135 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.040 4.963 5.508 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.047 6.346 5.888 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.274 7.588 6.791 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.073 6.816 5.775 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.441 5.687 7.603 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.887 4.720 7.383 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.881 5.395 9.668 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.120 6.354 8.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 5.021 7.939 10.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.155 8.027 8.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.507 7.181 9.911 1.00 0.00 H new ATOM 793 N GLU A 53 7.140 5.400 2.435 1.00 0.00 N ATOM 794 CA GLU A 53 8.040 5.114 1.347 1.00 0.00 C ATOM 795 C GLU A 53 7.797 6.126 0.242 1.00 0.00 C ATOM 796 O GLU A 53 8.664 6.950 -0.065 1.00 0.00 O ATOM 797 CB GLU A 53 7.765 3.686 0.871 1.00 0.00 C ATOM 798 CG GLU A 53 8.537 2.625 1.658 1.00 0.00 C ATOM 799 CD GLU A 53 9.685 2.026 0.846 1.00 0.00 C ATOM 800 OE1 GLU A 53 9.442 1.020 0.140 1.00 0.00 O ATOM 801 OE2 GLU A 53 10.842 2.484 0.944 1.00 0.00 O ATOM 0 H GLU A 53 6.481 4.634 2.575 1.00 0.00 H new ATOM 0 HA GLU A 53 9.083 5.188 1.654 1.00 0.00 H new ATOM 0 HB2 GLU A 53 6.697 3.483 0.952 1.00 0.00 H new ATOM 0 HB3 GLU A 53 8.025 3.606 -0.184 1.00 0.00 H new ATOM 0 HG2 GLU A 53 8.933 3.069 2.571 1.00 0.00 H new ATOM 0 HG3 GLU A 53 7.854 1.831 1.960 1.00 0.00 H new ATOM 808 N ARG A 54 6.606 6.068 -0.364 1.00 0.00 N ATOM 809 CA ARG A 54 6.193 6.854 -1.486 1.00 0.00 C ATOM 810 C ARG A 54 6.291 8.354 -1.210 1.00 0.00 C ATOM 811 O ARG A 54 6.570 9.118 -2.132 1.00 0.00 O ATOM 812 CB ARG A 54 4.788 6.363 -1.837 1.00 0.00 C ATOM 813 CG ARG A 54 4.407 7.064 -3.119 1.00 0.00 C ATOM 814 CD ARG A 54 3.509 6.250 -4.021 1.00 0.00 C ATOM 815 NE ARG A 54 2.868 7.151 -4.987 1.00 0.00 N ATOM 816 CZ ARG A 54 2.637 6.940 -6.284 1.00 0.00 C ATOM 817 NH1 ARG A 54 2.696 5.728 -6.820 1.00 0.00 N ATOM 818 NH2 ARG A 54 2.362 7.986 -7.051 1.00 0.00 N ATOM 0 H ARG A 54 5.877 5.427 -0.051 1.00 0.00 H new ATOM 0 HA ARG A 54 6.853 6.724 -2.344 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.774 5.281 -1.966 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.083 6.598 -1.040 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.906 8.000 -2.874 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.315 7.321 -3.664 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.088 5.488 -4.542 1.00 0.00 H new ATOM 0 HD3 ARG A 54 2.754 5.729 -3.432 1.00 0.00 H new ATOM 0 HE ARG A 54 2.561 8.052 -4.620 1.00 0.00 H new ATOM 0 HH11 ARG A 54 2.923 4.923 -6.237 1.00 0.00 H new ATOM 0 HH12 ARG A 54 2.514 5.601 -7.816 1.00 0.00 H new ATOM 0 HH21 ARG A 54 2.331 8.922 -6.646 1.00 0.00 H new ATOM 0 HH22 ARG A 54 2.181 7.855 -8.046 1.00 0.00 H new