USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=17 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= -0.0317 K(o=0.044,f=-2.6!) USER MOD Set 1.2: A 44 HIS : no HE2:sc= 0.0757 K(o=0.044,f=-4.5!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -1.22 K(o=-1.2,f=-2.5) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 83:sc= 1.25 USER MOD Single : A 27 MET CE :methyl -148:sc= -0.213 (180deg=-1.12) USER MOD Single : A 28 SER OG : rot 86:sc= 0.0963 USER MOD Single : A 30 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0348) USER MOD Single : A 31 MET CE :methyl 160:sc= -0.152 (180deg=-0.529) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 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 USER MOD Single : A 46 THR OG1 : rot -150:sc= -0.0275 USER MOD Single : A 49 TYR OH : rot -91:sc= 1.28 USER MOD Single : A 50 LYS NZ :NH3+ -165:sc= -0.0458 (180deg=-0.3) USER MOD Single : A 52 LYS NZ :NH3+ -142:sc= 1.28 (180deg=0.572) USER MOD ----------------------------------------------------------------- ATOM 183 N TYR A 14 -6.016 -7.787 -1.138 1.00 0.00 N ATOM 184 CA TYR A 14 -5.647 -6.689 -2.005 1.00 0.00 C ATOM 185 C TYR A 14 -4.567 -7.139 -3.000 1.00 0.00 C ATOM 186 O TYR A 14 -3.775 -8.052 -2.717 1.00 0.00 O ATOM 187 CB TYR A 14 -5.184 -5.516 -1.145 1.00 0.00 C ATOM 188 CG TYR A 14 -3.746 -5.578 -0.659 1.00 0.00 C ATOM 189 CD1 TYR A 14 -2.717 -5.122 -1.505 1.00 0.00 C ATOM 190 CD2 TYR A 14 -3.432 -6.041 0.634 1.00 0.00 C ATOM 191 CE1 TYR A 14 -1.376 -5.220 -1.114 1.00 0.00 C ATOM 192 CE2 TYR A 14 -2.091 -6.132 1.046 1.00 0.00 C ATOM 193 CZ TYR A 14 -1.062 -5.740 0.161 1.00 0.00 C ATOM 194 OH TYR A 14 0.232 -5.844 0.553 1.00 0.00 O ATOM 0 HA TYR A 14 -6.506 -6.365 -2.593 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.315 -4.597 -1.717 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.838 -5.447 -0.276 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.964 -4.693 -2.465 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.224 -6.327 1.311 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.589 -4.901 -1.781 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.849 -6.499 2.032 1.00 0.00 H new ATOM 0 HH TYR A 14 0.271 -6.220 1.457 1.00 0.00 H new ATOM 204 N ASN A 15 -4.489 -6.446 -4.133 1.00 0.00 N ATOM 205 CA ASN A 15 -3.478 -6.601 -5.173 1.00 0.00 C ATOM 206 C ASN A 15 -2.625 -5.345 -5.320 1.00 0.00 C ATOM 207 O ASN A 15 -3.005 -4.286 -4.832 1.00 0.00 O ATOM 208 CB ASN A 15 -4.069 -7.044 -6.509 1.00 0.00 C ATOM 209 CG ASN A 15 -4.851 -5.996 -7.278 1.00 0.00 C ATOM 210 OD1 ASN A 15 -5.930 -5.614 -6.869 1.00 0.00 O ATOM 211 ND2 ASN A 15 -4.352 -5.511 -8.400 1.00 0.00 N ATOM 0 H ASN A 15 -5.168 -5.720 -4.362 1.00 0.00 H new ATOM 0 HA ASN A 15 -2.821 -7.407 -4.847 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -3.256 -7.397 -7.143 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -4.725 -7.896 -6.328 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -4.873 -4.811 -8.929 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -3.446 -5.836 -8.738 1.00 0.00 H new ATOM 218 N SER A 16 -1.435 -5.452 -5.908 1.00 0.00 N ATOM 219 CA SER A 16 -0.458 -4.366 -5.977 1.00 0.00 C ATOM 220 C SER A 16 -1.001 -3.079 -6.610 1.00 0.00 C ATOM 221 O SER A 16 -0.458 -2.003 -6.367 1.00 0.00 O ATOM 222 CB SER A 16 0.780 -4.865 -6.729 1.00 0.00 C ATOM 223 OG SER A 16 0.471 -5.415 -7.996 1.00 0.00 O ATOM 0 H SER A 16 -1.117 -6.310 -6.358 1.00 0.00 H new ATOM 0 HA SER A 16 -0.202 -4.092 -4.953 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.478 -4.038 -6.858 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.286 -5.618 -6.125 1.00 0.00 H new ATOM 0 HG SER A 16 1.296 -5.715 -8.432 1.00 0.00 H new ATOM 229 N GLU A 17 -2.054 -3.177 -7.419 1.00 0.00 N ATOM 230 CA GLU A 17 -2.679 -2.043 -8.085 1.00 0.00 C ATOM 231 C GLU A 17 -3.802 -1.474 -7.219 1.00 0.00 C ATOM 232 O GLU A 17 -3.927 -0.255 -7.145 1.00 0.00 O ATOM 233 CB GLU A 17 -3.206 -2.464 -9.457 1.00 0.00 C ATOM 234 CG GLU A 17 -2.145 -3.160 -10.329 1.00 0.00 C ATOM 235 CD GLU A 17 -2.767 -3.856 -11.542 1.00 0.00 C ATOM 236 OE1 GLU A 17 -3.799 -3.398 -12.082 1.00 0.00 O ATOM 237 OE2 GLU A 17 -2.246 -4.920 -11.953 1.00 0.00 O ATOM 0 H GLU A 17 -2.504 -4.067 -7.632 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.933 -1.261 -8.230 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.054 -3.136 -9.322 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.577 -1.584 -9.982 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.415 -2.425 -10.668 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.605 -3.892 -9.728 1.00 0.00 H new ATOM 244 N ILE A 18 -4.566 -2.321 -6.510 1.00 0.00 N ATOM 245 CA ILE A 18 -5.378 -1.895 -5.378 1.00 0.00 C ATOM 246 C ILE A 18 -4.509 -1.080 -4.435 1.00 0.00 C ATOM 247 O ILE A 18 -4.917 0.002 -4.046 1.00 0.00 O ATOM 248 CB ILE A 18 -6.035 -3.116 -4.692 1.00 0.00 C ATOM 249 CG1 ILE A 18 -7.302 -3.498 -5.470 1.00 0.00 C ATOM 250 CG2 ILE A 18 -6.400 -2.846 -3.213 1.00 0.00 C ATOM 251 CD1 ILE A 18 -8.559 -2.701 -5.135 1.00 0.00 C ATOM 0 H ILE A 18 -4.632 -3.319 -6.712 1.00 0.00 H new ATOM 0 HA ILE A 18 -6.198 -1.260 -5.712 1.00 0.00 H new ATOM 0 HB ILE A 18 -5.310 -3.930 -4.699 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.098 -3.386 -6.535 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.508 -4.554 -5.294 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.857 -3.737 -2.783 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.497 -2.596 -2.655 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.103 -2.015 -3.158 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.389 -3.058 -5.745 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.802 -2.831 -4.080 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.386 -1.645 -5.340 1.00 0.00 H new ATOM 263 N LEU A 19 -3.351 -1.582 -4.020 1.00 0.00 N ATOM 264 CA LEU A 19 -2.539 -0.974 -2.970 1.00 0.00 C ATOM 265 C LEU A 19 -2.227 0.501 -3.265 1.00 0.00 C ATOM 266 O LEU A 19 -2.290 1.333 -2.362 1.00 0.00 O ATOM 267 CB LEU A 19 -1.288 -1.840 -2.789 1.00 0.00 C ATOM 268 CG LEU A 19 -0.193 -1.217 -1.914 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.688 -1.012 -0.475 1.00 0.00 C ATOM 270 CD2 LEU A 19 0.993 -2.178 -1.961 1.00 0.00 C ATOM 0 H LEU A 19 -2.944 -2.433 -4.408 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.089 -0.949 -2.029 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.584 -2.793 -2.351 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.868 -2.057 -3.771 1.00 0.00 H new ATOM 0 HG LEU A 19 0.091 -0.231 -2.281 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.108 -0.569 0.124 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.552 -0.348 -0.479 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.972 -1.974 -0.047 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.806 -1.783 -1.352 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.689 -3.150 -1.573 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.332 -2.288 -2.991 1.00 0.00 H new ATOM 282 N GLU A 20 -1.944 0.831 -4.524 1.00 0.00 N ATOM 283 CA GLU A 20 -1.646 2.197 -4.953 1.00 0.00 C ATOM 284 C GLU A 20 -2.851 3.132 -4.755 1.00 0.00 C ATOM 285 O GLU A 20 -2.659 4.327 -4.538 1.00 0.00 O ATOM 286 CB GLU A 20 -1.205 2.183 -6.424 1.00 0.00 C ATOM 287 CG GLU A 20 0.106 1.409 -6.667 1.00 0.00 C ATOM 288 CD GLU A 20 1.367 2.278 -6.599 1.00 0.00 C ATOM 289 OE1 GLU A 20 1.508 3.189 -7.452 1.00 0.00 O ATOM 290 OE2 GLU A 20 2.281 1.919 -5.814 1.00 0.00 O ATOM 0 H GLU A 20 -1.915 0.150 -5.283 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.837 2.584 -4.334 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.997 1.739 -7.028 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.080 3.210 -6.767 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.187 0.612 -5.928 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.058 0.933 -7.646 1.00 0.00 H new ATOM 297 N GLU A 21 -4.079 2.607 -4.781 1.00 0.00 N ATOM 298 CA GLU A 21 -5.315 3.302 -4.476 1.00 0.00 C ATOM 299 C GLU A 21 -5.304 3.794 -3.035 1.00 0.00 C ATOM 300 O GLU A 21 -5.400 4.996 -2.805 1.00 0.00 O ATOM 301 CB GLU A 21 -6.508 2.413 -4.714 1.00 0.00 C ATOM 302 CG GLU A 21 -6.676 1.776 -6.103 1.00 0.00 C ATOM 303 CD GLU A 21 -7.598 2.590 -7.004 1.00 0.00 C ATOM 304 OE1 GLU A 21 -8.757 2.828 -6.588 1.00 0.00 O ATOM 305 OE2 GLU A 21 -7.168 3.036 -8.089 1.00 0.00 O ATOM 0 H GLU A 21 -4.237 1.631 -5.030 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.393 4.161 -5.142 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.474 1.607 -3.981 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.405 2.997 -4.505 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.699 1.681 -6.577 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.076 0.768 -5.992 1.00 0.00 H new ATOM 312 N ALA A 22 -5.211 2.882 -2.058 1.00 0.00 N ATOM 313 CA ALA A 22 -5.227 3.250 -0.639 1.00 0.00 C ATOM 314 C ALA A 22 -4.033 4.111 -0.245 1.00 0.00 C ATOM 315 O ALA A 22 -4.063 4.744 0.808 1.00 0.00 O ATOM 316 CB ALA A 22 -5.248 2.032 0.270 1.00 0.00 C ATOM 0 H ALA A 22 -5.124 1.880 -2.227 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.145 3.823 -0.508 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.259 2.355 1.311 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.140 1.440 0.064 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.360 1.427 0.088 1.00 0.00 H new ATOM 322 N ILE A 23 -2.992 4.134 -1.067 1.00 0.00 N ATOM 323 CA ILE A 23 -1.904 5.087 -0.926 1.00 0.00 C ATOM 324 C ILE A 23 -2.439 6.429 -1.407 1.00 0.00 C ATOM 325 O ILE A 23 -2.552 7.358 -0.612 1.00 0.00 O ATOM 326 CB ILE A 23 -0.665 4.517 -1.648 1.00 0.00 C ATOM 327 CG1 ILE A 23 -0.101 3.456 -0.690 1.00 0.00 C ATOM 328 CG2 ILE A 23 0.416 5.545 -1.987 1.00 0.00 C ATOM 329 CD1 ILE A 23 0.772 2.392 -1.359 1.00 0.00 C ATOM 0 H ILE A 23 -2.880 3.491 -1.851 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.560 5.254 0.095 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.967 4.125 -2.619 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.486 3.956 0.080 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.932 2.961 -0.187 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.245 5.049 -2.492 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -0.002 6.310 -2.642 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.776 6.010 -1.069 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.126 1.686 -0.607 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.187 1.860 -2.109 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.626 2.871 -1.838 1.00 0.00 H new ATOM 341 N SER A 24 -2.840 6.505 -2.668 1.00 0.00 N ATOM 342 CA SER A 24 -3.316 7.710 -3.323 1.00 0.00 C ATOM 343 C SER A 24 -4.389 8.477 -2.527 1.00 0.00 C ATOM 344 O SER A 24 -4.241 9.691 -2.370 1.00 0.00 O ATOM 345 CB SER A 24 -3.756 7.326 -4.735 1.00 0.00 C ATOM 346 OG SER A 24 -2.624 6.866 -5.459 1.00 0.00 O ATOM 0 H SER A 24 -2.842 5.694 -3.286 1.00 0.00 H new ATOM 0 HA SER A 24 -2.502 8.433 -3.377 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.519 6.549 -4.694 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.202 8.184 -5.238 1.00 0.00 H new ATOM 0 HG SER A 24 -2.464 5.922 -5.250 1.00 0.00 H new ATOM 352 N VAL A 25 -5.413 7.820 -1.962 1.00 0.00 N ATOM 353 CA VAL A 25 -6.387 8.473 -1.079 1.00 0.00 C ATOM 354 C VAL A 25 -5.684 9.145 0.104 1.00 0.00 C ATOM 355 O VAL A 25 -5.810 10.350 0.289 1.00 0.00 O ATOM 356 CB VAL A 25 -7.496 7.489 -0.619 1.00 0.00 C ATOM 357 CG1 VAL A 25 -8.697 7.536 -1.560 1.00 0.00 C ATOM 358 CG2 VAL A 25 -7.031 6.075 -0.380 1.00 0.00 C ATOM 0 H VAL A 25 -5.588 6.825 -2.104 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.886 9.256 -1.650 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.804 7.845 0.364 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.458 6.837 -1.214 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.110 8.545 -1.573 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.382 7.260 -2.566 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.875 5.463 -0.062 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.615 5.668 -1.302 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.266 6.070 0.397 1.00 0.00 H new ATOM 368 N VAL A 26 -4.971 8.379 0.920 1.00 0.00 N ATOM 369 CA VAL A 26 -4.262 8.819 2.118 1.00 0.00 C ATOM 370 C VAL A 26 -3.332 9.982 1.770 1.00 0.00 C ATOM 371 O VAL A 26 -3.341 10.996 2.472 1.00 0.00 O ATOM 372 CB VAL A 26 -3.516 7.609 2.726 1.00 0.00 C ATOM 373 CG1 VAL A 26 -2.643 7.976 3.931 1.00 0.00 C ATOM 374 CG2 VAL A 26 -4.512 6.538 3.190 1.00 0.00 C ATOM 0 H VAL A 26 -4.865 7.378 0.756 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.957 9.191 2.871 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.872 7.238 1.929 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.149 7.081 4.308 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.892 8.705 3.627 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.267 8.404 4.716 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.968 5.695 3.615 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.174 6.960 3.946 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.102 6.197 2.339 1.00 0.00 H new ATOM 384 N MET A 27 -2.582 9.866 0.677 1.00 0.00 N ATOM 385 CA MET A 27 -1.645 10.868 0.219 1.00 0.00 C ATOM 386 C MET A 27 -2.332 12.191 -0.067 1.00 0.00 C ATOM 387 O MET A 27 -2.054 13.188 0.603 1.00 0.00 O ATOM 388 CB MET A 27 -0.901 10.358 -1.012 1.00 0.00 C ATOM 389 CG MET A 27 0.088 9.273 -0.613 1.00 0.00 C ATOM 390 SD MET A 27 1.146 8.814 -1.989 1.00 0.00 S ATOM 391 CE MET A 27 2.701 9.134 -1.166 1.00 0.00 C ATOM 0 H MET A 27 -2.616 9.045 0.073 1.00 0.00 H new ATOM 0 HA MET A 27 -0.925 11.051 1.016 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.612 9.964 -1.739 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.374 11.181 -1.495 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.700 9.624 0.218 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.454 8.396 -0.261 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.437 9.471 -1.896 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.560 9.906 -0.410 1.00 0.00 H new ATOM 0 HE3 MET A 27 3.055 8.220 -0.689 1.00 0.00 H new ATOM 401 N SER A 28 -3.295 12.196 -0.995 1.00 0.00 N ATOM 402 CA SER A 28 -4.091 13.361 -1.315 1.00 0.00 C ATOM 403 C SER A 28 -4.885 13.875 -0.104 1.00 0.00 C ATOM 404 O SER A 28 -5.377 15.004 -0.143 1.00 0.00 O ATOM 405 CB SER A 28 -5.011 12.983 -2.474 1.00 0.00 C ATOM 406 OG SER A 28 -4.276 12.549 -3.605 1.00 0.00 O ATOM 0 H SER A 28 -3.538 11.373 -1.547 1.00 0.00 H new ATOM 0 HA SER A 28 -3.438 14.185 -1.602 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.691 12.192 -2.156 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.625 13.841 -2.746 1.00 0.00 H new ATOM 0 HG SER A 28 -4.080 11.592 -3.521 1.00 0.00 H new ATOM 412 N GLY A 29 -4.962 13.110 0.992 1.00 0.00 N ATOM 413 CA GLY A 29 -5.578 13.544 2.230 1.00 0.00 C ATOM 414 C GLY A 29 -7.055 13.197 2.262 1.00 0.00 C ATOM 415 O GLY A 29 -7.822 13.888 2.931 1.00 0.00 O ATOM 0 H GLY A 29 -4.590 12.161 1.034 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.073 13.074 3.074 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.453 14.621 2.343 1.00 0.00 H new ATOM 419 N LYS A 30 -7.471 12.163 1.526 1.00 0.00 N ATOM 420 CA LYS A 30 -8.857 11.720 1.470 1.00 0.00 C ATOM 421 C LYS A 30 -9.235 10.982 2.746 1.00 0.00 C ATOM 422 O LYS A 30 -10.415 10.931 3.087 1.00 0.00 O ATOM 423 CB LYS A 30 -9.058 10.816 0.240 1.00 0.00 C ATOM 424 CG LYS A 30 -8.767 11.495 -1.112 1.00 0.00 C ATOM 425 CD LYS A 30 -9.534 12.810 -1.308 1.00 0.00 C ATOM 426 CE LYS A 30 -9.417 13.330 -2.745 1.00 0.00 C ATOM 427 NZ LYS A 30 -10.170 12.525 -3.724 1.00 0.00 N ATOM 0 H LYS A 30 -6.843 11.606 0.947 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.507 12.591 1.381 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.413 9.943 0.339 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.086 10.454 0.236 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.698 11.691 -1.190 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.025 10.808 -1.918 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.585 12.658 -1.061 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.150 13.561 -0.618 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.774 14.359 -2.781 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.366 13.347 -3.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.147 12.995 -4.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.739 11.582 -3.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.157 12.429 -3.409 1.00 0.00 H new ATOM 441 N MET A 31 -8.275 10.363 3.432 1.00 0.00 N ATOM 442 CA MET A 31 -8.517 9.675 4.691 1.00 0.00 C ATOM 443 C MET A 31 -7.223 9.481 5.485 1.00 0.00 C ATOM 444 O MET A 31 -6.147 9.872 5.037 1.00 0.00 O ATOM 445 CB MET A 31 -9.201 8.332 4.414 1.00 0.00 C ATOM 446 CG MET A 31 -8.439 7.390 3.493 1.00 0.00 C ATOM 447 SD MET A 31 -9.440 6.076 2.746 1.00 0.00 S ATOM 448 CE MET A 31 -10.703 6.950 1.819 1.00 0.00 C ATOM 0 H MET A 31 -7.303 10.327 3.125 1.00 0.00 H new ATOM 0 HA MET A 31 -9.174 10.292 5.304 1.00 0.00 H new ATOM 0 HB2 MET A 31 -9.369 7.826 5.365 1.00 0.00 H new ATOM 0 HB3 MET A 31 -10.181 8.526 3.978 1.00 0.00 H new ATOM 0 HG2 MET A 31 -7.982 7.976 2.696 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.627 6.932 4.057 1.00 0.00 H new ATOM 0 HE1 MET A 31 -11.126 6.286 1.066 1.00 0.00 H new ATOM 0 HE2 MET A 31 -11.491 7.278 2.497 1.00 0.00 H new ATOM 0 HE3 MET A 31 -10.260 7.818 1.330 1.00 0.00 H new ATOM 458 N SER A 32 -7.327 8.884 6.672 1.00 0.00 N ATOM 459 CA SER A 32 -6.201 8.372 7.446 1.00 0.00 C ATOM 460 C SER A 32 -5.711 7.045 6.869 1.00 0.00 C ATOM 461 O SER A 32 -6.480 6.334 6.215 1.00 0.00 O ATOM 462 CB SER A 32 -6.657 8.136 8.892 1.00 0.00 C ATOM 463 OG SER A 32 -7.159 9.331 9.446 1.00 0.00 O ATOM 0 H SER A 32 -8.225 8.740 7.134 1.00 0.00 H new ATOM 0 HA SER A 32 -5.390 9.100 7.409 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.426 7.364 8.917 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.821 7.773 9.490 1.00 0.00 H new ATOM 0 HG SER A 32 -7.448 9.168 10.368 1.00 0.00 H new ATOM 469 N VAL A 33 -4.490 6.653 7.238 1.00 0.00 N ATOM 470 CA VAL A 33 -4.000 5.286 7.104 1.00 0.00 C ATOM 471 C VAL A 33 -5.035 4.355 7.730 1.00 0.00 C ATOM 472 O VAL A 33 -5.541 3.468 7.044 1.00 0.00 O ATOM 473 CB VAL A 33 -2.602 5.149 7.757 1.00 0.00 C ATOM 474 CG1 VAL A 33 -2.131 3.700 7.988 1.00 0.00 C ATOM 475 CG2 VAL A 33 -1.550 5.913 6.940 1.00 0.00 C ATOM 0 H VAL A 33 -3.805 7.290 7.645 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.873 5.015 6.056 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.711 5.586 8.749 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.143 3.708 8.449 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.834 3.189 8.646 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.082 3.177 7.033 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.574 5.806 7.413 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.510 5.508 5.929 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.819 6.968 6.897 1.00 0.00 H new ATOM 485 N SER A 34 -5.389 4.583 9.001 1.00 0.00 N ATOM 486 CA SER A 34 -6.296 3.726 9.758 1.00 0.00 C ATOM 487 C SER A 34 -7.679 3.560 9.113 1.00 0.00 C ATOM 488 O SER A 34 -8.453 2.687 9.504 1.00 0.00 O ATOM 489 CB SER A 34 -6.424 4.287 11.181 1.00 0.00 C ATOM 490 OG SER A 34 -6.753 5.670 11.162 1.00 0.00 O ATOM 0 H SER A 34 -5.046 5.381 9.536 1.00 0.00 H new ATOM 0 HA SER A 34 -5.866 2.725 9.772 1.00 0.00 H new ATOM 0 HB2 SER A 34 -7.191 3.736 11.724 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.487 4.141 11.718 1.00 0.00 H new ATOM 0 HG SER A 34 -6.830 6.001 12.081 1.00 0.00 H new ATOM 496 N LYS A 35 -8.027 4.429 8.167 1.00 0.00 N ATOM 497 CA LYS A 35 -9.276 4.406 7.445 1.00 0.00 C ATOM 498 C LYS A 35 -9.073 3.556 6.202 1.00 0.00 C ATOM 499 O LYS A 35 -9.609 2.451 6.152 1.00 0.00 O ATOM 500 CB LYS A 35 -9.685 5.848 7.190 1.00 0.00 C ATOM 501 CG LYS A 35 -10.921 5.962 6.300 1.00 0.00 C ATOM 502 CD LYS A 35 -11.782 7.113 6.784 1.00 0.00 C ATOM 503 CE LYS A 35 -12.868 7.480 5.781 1.00 0.00 C ATOM 504 NZ LYS A 35 -13.746 8.510 6.354 1.00 0.00 N ATOM 0 H LYS A 35 -7.417 5.194 7.879 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.100 3.949 7.993 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.882 6.339 8.143 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -8.856 6.379 6.723 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.624 6.126 5.264 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.489 5.032 6.326 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.243 6.845 7.735 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.152 7.983 6.969 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.416 7.846 4.859 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.450 6.596 5.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.486 8.757 5.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -14.188 8.146 7.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.186 9.357 6.580 1.00 0.00 H new ATOM 518 N ALA A 36 -8.294 4.038 5.227 1.00 0.00 N ATOM 519 CA ALA A 36 -8.032 3.336 3.978 1.00 0.00 C ATOM 520 C ALA A 36 -7.601 1.883 4.173 1.00 0.00 C ATOM 521 O ALA A 36 -8.045 1.038 3.404 1.00 0.00 O ATOM 522 CB ALA A 36 -6.931 4.069 3.204 1.00 0.00 C ATOM 0 H ALA A 36 -7.824 4.941 5.290 1.00 0.00 H new ATOM 0 HA ALA A 36 -8.973 3.325 3.428 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.733 3.545 2.269 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.254 5.087 2.988 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -6.021 4.097 3.804 1.00 0.00 H new ATOM 528 N GLN A 37 -6.814 1.588 5.209 1.00 0.00 N ATOM 529 CA GLN A 37 -6.522 0.250 5.703 1.00 0.00 C ATOM 530 C GLN A 37 -7.778 -0.616 5.580 1.00 0.00 C ATOM 531 O GLN A 37 -7.840 -1.552 4.784 1.00 0.00 O ATOM 532 CB GLN A 37 -6.057 0.425 7.166 1.00 0.00 C ATOM 533 CG GLN A 37 -6.074 -0.828 8.053 1.00 0.00 C ATOM 534 CD GLN A 37 -6.415 -0.484 9.502 1.00 0.00 C ATOM 535 OE1 GLN A 37 -5.870 0.440 10.104 1.00 0.00 O ATOM 536 NE2 GLN A 37 -7.368 -1.190 10.076 1.00 0.00 N ATOM 0 H GLN A 37 -6.343 2.313 5.749 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.743 -0.255 5.132 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -5.041 0.819 7.154 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.687 1.181 7.634 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.803 -1.539 7.666 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -5.100 -1.316 8.013 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.813 -1.954 9.568 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.661 -0.972 11.029 1.00 0.00 H new ATOM 545 N SER A 38 -8.806 -0.268 6.345 1.00 0.00 N ATOM 546 CA SER A 38 -10.005 -1.061 6.453 1.00 0.00 C ATOM 547 C SER A 38 -10.857 -0.940 5.177 1.00 0.00 C ATOM 548 O SER A 38 -11.523 -1.906 4.792 1.00 0.00 O ATOM 549 CB SER A 38 -10.751 -0.558 7.694 1.00 0.00 C ATOM 550 OG SER A 38 -11.872 -1.353 8.040 1.00 0.00 O ATOM 0 H SER A 38 -8.822 0.582 6.909 1.00 0.00 H new ATOM 0 HA SER A 38 -9.774 -2.121 6.558 1.00 0.00 H new ATOM 0 HB2 SER A 38 -10.061 -0.531 8.537 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.082 0.466 7.519 1.00 0.00 H new ATOM 0 HG SER A 38 -12.303 -0.982 8.838 1.00 0.00 H new ATOM 556 N ILE A 39 -10.863 0.230 4.519 1.00 0.00 N ATOM 557 CA ILE A 39 -11.680 0.457 3.324 1.00 0.00 C ATOM 558 C ILE A 39 -11.253 -0.507 2.220 1.00 0.00 C ATOM 559 O ILE A 39 -12.103 -1.152 1.606 1.00 0.00 O ATOM 560 CB ILE A 39 -11.653 1.933 2.860 1.00 0.00 C ATOM 561 CG1 ILE A 39 -12.283 2.789 3.976 1.00 0.00 C ATOM 562 CG2 ILE A 39 -12.390 2.125 1.517 1.00 0.00 C ATOM 563 CD1 ILE A 39 -12.566 4.229 3.576 1.00 0.00 C ATOM 0 H ILE A 39 -10.306 1.037 4.800 1.00 0.00 H new ATOM 0 HA ILE A 39 -12.721 0.253 3.577 1.00 0.00 H new ATOM 0 HB ILE A 39 -10.624 2.245 2.684 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -13.216 2.322 4.293 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -11.617 2.788 4.839 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -12.348 3.175 1.226 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -11.912 1.516 0.749 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -13.431 1.820 1.626 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -13.008 4.760 4.419 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.635 4.716 3.288 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -13.258 4.243 2.734 1.00 0.00 H new ATOM 575 N TYR A 40 -9.954 -0.554 1.939 1.00 0.00 N ATOM 576 CA TYR A 40 -9.391 -1.249 0.795 1.00 0.00 C ATOM 577 C TYR A 40 -9.046 -2.699 1.144 1.00 0.00 C ATOM 578 O TYR A 40 -9.078 -3.554 0.254 1.00 0.00 O ATOM 579 CB TYR A 40 -8.165 -0.462 0.321 1.00 0.00 C ATOM 580 CG TYR A 40 -8.502 0.834 -0.420 1.00 0.00 C ATOM 581 CD1 TYR A 40 -8.739 2.019 0.314 1.00 0.00 C ATOM 582 CD2 TYR A 40 -8.476 0.895 -1.827 1.00 0.00 C ATOM 583 CE1 TYR A 40 -8.971 3.252 -0.323 1.00 0.00 C ATOM 584 CE2 TYR A 40 -8.731 2.119 -2.468 1.00 0.00 C ATOM 585 CZ TYR A 40 -8.994 3.288 -1.730 1.00 0.00 C ATOM 586 OH TYR A 40 -9.260 4.451 -2.373 1.00 0.00 O ATOM 0 H TYR A 40 -9.249 -0.097 2.518 1.00 0.00 H new ATOM 0 HA TYR A 40 -10.121 -1.301 -0.013 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.544 -0.223 1.184 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.569 -1.098 -0.334 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -8.742 1.977 1.393 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -8.262 0.010 -2.407 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -9.128 4.151 0.255 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -8.725 2.164 -3.547 1.00 0.00 H new ATOM 0 HH TYR A 40 -9.236 4.302 -3.341 1.00 0.00 H new ATOM 596 N GLY A 41 -8.774 -2.993 2.420 1.00 0.00 N ATOM 597 CA GLY A 41 -8.380 -4.312 2.897 1.00 0.00 C ATOM 598 C GLY A 41 -6.861 -4.433 2.985 1.00 0.00 C ATOM 599 O GLY A 41 -6.304 -5.491 2.683 1.00 0.00 O ATOM 0 H GLY A 41 -8.825 -2.298 3.165 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.820 -4.494 3.878 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.771 -5.077 2.226 1.00 0.00 H new ATOM 603 N ILE A 42 -6.176 -3.347 3.347 1.00 0.00 N ATOM 604 CA ILE A 42 -4.726 -3.286 3.469 1.00 0.00 C ATOM 605 C ILE A 42 -4.373 -3.277 4.967 1.00 0.00 C ATOM 606 O ILE A 42 -5.031 -2.563 5.724 1.00 0.00 O ATOM 607 CB ILE A 42 -4.162 -2.027 2.765 1.00 0.00 C ATOM 608 CG1 ILE A 42 -4.808 -1.635 1.430 1.00 0.00 C ATOM 609 CG2 ILE A 42 -2.641 -2.220 2.598 1.00 0.00 C ATOM 610 CD1 ILE A 42 -4.726 -2.690 0.347 1.00 0.00 C ATOM 0 H ILE A 42 -6.632 -2.462 3.569 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.277 -4.153 2.984 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.410 -1.185 3.411 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.857 -1.398 1.607 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.332 -0.724 1.066 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.216 -1.347 2.104 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.180 -2.343 3.578 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.451 -3.107 1.994 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.209 -2.321 -0.558 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.680 -2.913 0.135 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -5.229 -3.597 0.683 1.00 0.00 H new ATOM 622 N PRO A 43 -3.354 -4.026 5.424 1.00 0.00 N ATOM 623 CA PRO A 43 -2.909 -3.950 6.812 1.00 0.00 C ATOM 624 C PRO A 43 -2.359 -2.572 7.178 1.00 0.00 C ATOM 625 O PRO A 43 -1.748 -1.913 6.341 1.00 0.00 O ATOM 626 CB PRO A 43 -1.807 -5.005 6.950 1.00 0.00 C ATOM 627 CG PRO A 43 -1.518 -5.561 5.560 1.00 0.00 C ATOM 628 CD PRO A 43 -2.583 -4.986 4.646 1.00 0.00 C ATOM 0 HA PRO A 43 -3.748 -4.124 7.485 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.908 -4.564 7.380 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.124 -5.802 7.622 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.521 -5.274 5.225 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.553 -6.650 5.561 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.127 -4.502 3.782 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.228 -5.777 4.264 1.00 0.00 H new ATOM 636 N HIS A 44 -2.495 -2.167 8.446 1.00 0.00 N ATOM 637 CA HIS A 44 -2.088 -0.845 8.916 1.00 0.00 C ATOM 638 C HIS A 44 -0.574 -0.664 8.823 1.00 0.00 C ATOM 639 O HIS A 44 -0.124 0.267 8.161 1.00 0.00 O ATOM 640 CB HIS A 44 -2.572 -0.617 10.354 1.00 0.00 C ATOM 641 CG HIS A 44 -2.408 0.807 10.820 1.00 0.00 C ATOM 642 ND1 HIS A 44 -3.432 1.703 11.010 1.00 0.00 N ATOM 643 CD2 HIS A 44 -1.237 1.430 11.161 1.00 0.00 C ATOM 644 CE1 HIS A 44 -2.890 2.841 11.479 1.00 0.00 C ATOM 645 NE2 HIS A 44 -1.557 2.723 11.583 1.00 0.00 N ATOM 0 H HIS A 44 -2.894 -2.755 9.178 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.551 -0.101 8.269 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.623 -0.896 10.425 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.021 -1.277 11.024 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -4.422 1.536 10.829 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.247 1.000 11.113 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.450 3.728 11.736 1.00 0.00 H new ATOM 653 N SER A 45 0.199 -1.535 9.489 1.00 0.00 N ATOM 654 CA SER A 45 1.659 -1.461 9.564 1.00 0.00 C ATOM 655 C SER A 45 2.232 -1.323 8.147 1.00 0.00 C ATOM 656 O SER A 45 3.020 -0.412 7.876 1.00 0.00 O ATOM 657 CB SER A 45 2.177 -2.702 10.322 1.00 0.00 C ATOM 658 OG SER A 45 3.568 -2.675 10.594 1.00 0.00 O ATOM 0 H SER A 45 -0.187 -2.328 10.001 1.00 0.00 H new ATOM 0 HA SER A 45 1.990 -0.583 10.119 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.635 -2.792 11.264 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.949 -3.593 9.737 1.00 0.00 H new ATOM 0 HG SER A 45 3.823 -3.489 11.076 1.00 0.00 H new ATOM 664 N THR A 46 1.766 -2.178 7.236 1.00 0.00 N ATOM 665 CA THR A 46 2.129 -2.176 5.835 1.00 0.00 C ATOM 666 C THR A 46 1.701 -0.882 5.135 1.00 0.00 C ATOM 667 O THR A 46 2.535 -0.247 4.495 1.00 0.00 O ATOM 668 CB THR A 46 1.464 -3.402 5.208 1.00 0.00 C ATOM 669 OG1 THR A 46 1.759 -4.551 5.976 1.00 0.00 O ATOM 670 CG2 THR A 46 1.896 -3.632 3.768 1.00 0.00 C ATOM 0 H THR A 46 1.101 -2.915 7.471 1.00 0.00 H new ATOM 0 HA THR A 46 3.212 -2.222 5.721 1.00 0.00 H new ATOM 0 HB THR A 46 0.390 -3.214 5.200 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.773 -5.339 5.394 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.393 -4.515 3.374 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.630 -2.764 3.165 1.00 0.00 H new ATOM 0 HG23 THR A 46 2.975 -3.783 3.731 1.00 0.00 H new ATOM 678 N LEU A 47 0.421 -0.498 5.203 1.00 0.00 N ATOM 679 CA LEU A 47 -0.114 0.664 4.512 1.00 0.00 C ATOM 680 C LEU A 47 0.671 1.904 4.916 1.00 0.00 C ATOM 681 O LEU A 47 1.030 2.692 4.047 1.00 0.00 O ATOM 682 CB LEU A 47 -1.617 0.898 4.761 1.00 0.00 C ATOM 683 CG LEU A 47 -2.173 2.057 3.890 1.00 0.00 C ATOM 684 CD1 LEU A 47 -2.776 1.600 2.562 1.00 0.00 C ATOM 685 CD2 LEU A 47 -3.314 2.771 4.582 1.00 0.00 C ATOM 0 H LEU A 47 -0.278 -1.000 5.751 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.006 0.466 3.446 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.168 -0.017 4.543 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.780 1.125 5.815 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.301 2.690 3.725 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.142 2.466 2.011 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -2.014 1.091 1.972 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.603 0.916 2.754 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.679 3.576 3.945 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.122 2.065 4.774 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.964 3.187 5.527 1.00 0.00 H new ATOM 697 N GLU A 48 0.946 2.069 6.211 1.00 0.00 N ATOM 698 CA GLU A 48 1.794 3.132 6.711 1.00 0.00 C ATOM 699 C GLU A 48 3.090 3.132 5.921 1.00 0.00 C ATOM 700 O GLU A 48 3.340 4.089 5.195 1.00 0.00 O ATOM 701 CB GLU A 48 2.120 2.942 8.194 1.00 0.00 C ATOM 702 CG GLU A 48 1.026 3.435 9.122 1.00 0.00 C ATOM 703 CD GLU A 48 1.605 3.710 10.497 1.00 0.00 C ATOM 704 OE1 GLU A 48 1.982 2.732 11.181 1.00 0.00 O ATOM 705 OE2 GLU A 48 1.754 4.915 10.799 1.00 0.00 O ATOM 0 H GLU A 48 0.579 1.459 6.942 1.00 0.00 H new ATOM 0 HA GLU A 48 1.263 4.077 6.597 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.299 1.884 8.386 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.046 3.469 8.425 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.576 4.342 8.719 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.234 2.690 9.193 1.00 0.00 H new ATOM 712 N TYR A 49 3.894 2.075 6.064 1.00 0.00 N ATOM 713 CA TYR A 49 5.188 1.939 5.415 1.00 0.00 C ATOM 714 C TYR A 49 5.087 2.351 3.953 1.00 0.00 C ATOM 715 O TYR A 49 5.805 3.239 3.511 1.00 0.00 O ATOM 716 CB TYR A 49 5.660 0.484 5.548 1.00 0.00 C ATOM 717 CG TYR A 49 6.813 0.115 4.640 1.00 0.00 C ATOM 718 CD1 TYR A 49 8.139 0.441 4.969 1.00 0.00 C ATOM 719 CD2 TYR A 49 6.532 -0.522 3.421 1.00 0.00 C ATOM 720 CE1 TYR A 49 9.178 0.138 4.073 1.00 0.00 C ATOM 721 CE2 TYR A 49 7.560 -0.831 2.517 1.00 0.00 C ATOM 722 CZ TYR A 49 8.893 -0.502 2.847 1.00 0.00 C ATOM 723 OH TYR A 49 9.885 -0.684 1.938 1.00 0.00 O ATOM 0 H TYR A 49 3.652 1.275 6.649 1.00 0.00 H new ATOM 0 HA TYR A 49 5.916 2.593 5.894 1.00 0.00 H new ATOM 0 HB2 TYR A 49 5.955 0.304 6.582 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.821 -0.178 5.336 1.00 0.00 H new ATOM 0 HD1 TYR A 49 8.360 0.924 5.909 1.00 0.00 H new ATOM 0 HD2 TYR A 49 5.512 -0.778 3.176 1.00 0.00 H new ATOM 0 HE1 TYR A 49 10.197 0.395 4.323 1.00 0.00 H new ATOM 0 HE2 TYR A 49 7.334 -1.315 1.579 1.00 0.00 H new ATOM 0 HH TYR A 49 9.915 0.083 1.329 1.00 0.00 H new ATOM 733 N LYS A 50 4.172 1.746 3.204 1.00 0.00 N ATOM 734 CA LYS A 50 4.046 1.901 1.782 1.00 0.00 C ATOM 735 C LYS A 50 3.713 3.359 1.418 1.00 0.00 C ATOM 736 O LYS A 50 4.289 3.868 0.463 1.00 0.00 O ATOM 737 CB LYS A 50 2.969 0.880 1.397 1.00 0.00 C ATOM 738 CG LYS A 50 3.344 -0.600 1.356 1.00 0.00 C ATOM 739 CD LYS A 50 4.489 -0.983 0.431 1.00 0.00 C ATOM 740 CE LYS A 50 4.499 -2.471 0.054 1.00 0.00 C ATOM 741 NZ LYS A 50 3.722 -3.393 0.913 1.00 0.00 N ATOM 0 H LYS A 50 3.477 1.112 3.598 1.00 0.00 H new ATOM 0 HA LYS A 50 4.964 1.709 1.227 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.141 0.992 2.097 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.592 1.153 0.412 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.602 -0.915 2.367 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.462 -1.168 1.060 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.426 -0.386 -0.479 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.434 -0.732 0.912 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.125 -2.563 -0.966 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.535 -2.810 0.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.007 -4.374 0.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 3.905 -3.173 1.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.707 -3.281 0.714 1.00 0.00 H new ATOM 755 N VAL A 51 2.872 4.065 2.179 1.00 0.00 N ATOM 756 CA VAL A 51 2.666 5.516 2.055 1.00 0.00 C ATOM 757 C VAL A 51 3.967 6.272 2.370 1.00 0.00 C ATOM 758 O VAL A 51 4.402 7.112 1.585 1.00 0.00 O ATOM 759 CB VAL A 51 1.504 5.939 2.984 1.00 0.00 C ATOM 760 CG1 VAL A 51 1.301 7.449 3.049 1.00 0.00 C ATOM 761 CG2 VAL A 51 0.152 5.365 2.542 1.00 0.00 C ATOM 0 H VAL A 51 2.304 3.640 2.912 1.00 0.00 H new ATOM 0 HA VAL A 51 2.395 5.771 1.030 1.00 0.00 H new ATOM 0 HB VAL A 51 1.806 5.546 3.955 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.471 7.676 3.718 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.209 7.922 3.424 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.078 7.829 2.052 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.626 5.695 3.231 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.081 5.716 1.537 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.201 4.276 2.544 1.00 0.00 H new ATOM 771 N LYS A 52 4.583 5.998 3.521 1.00 0.00 N ATOM 772 CA LYS A 52 5.738 6.714 4.085 1.00 0.00 C ATOM 773 C LYS A 52 6.974 6.603 3.193 1.00 0.00 C ATOM 774 O LYS A 52 7.802 7.515 3.182 1.00 0.00 O ATOM 775 CB LYS A 52 5.949 6.188 5.521 1.00 0.00 C ATOM 776 CG LYS A 52 4.805 6.718 6.422 1.00 0.00 C ATOM 777 CD LYS A 52 4.273 5.720 7.461 1.00 0.00 C ATOM 778 CE LYS A 52 4.550 5.975 8.946 1.00 0.00 C ATOM 779 NZ LYS A 52 3.492 6.725 9.653 1.00 0.00 N ATOM 0 H LYS A 52 4.277 5.231 4.120 1.00 0.00 H new ATOM 0 HA LYS A 52 5.547 7.786 4.129 1.00 0.00 H new ATOM 0 HB2 LYS A 52 5.959 5.098 5.526 1.00 0.00 H new ATOM 0 HB3 LYS A 52 6.915 6.517 5.905 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.158 7.607 6.944 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.977 7.030 5.785 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.192 5.658 7.334 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.680 4.740 7.214 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.691 5.016 9.445 1.00 0.00 H new ATOM 0 HE3 LYS A 52 5.488 6.523 9.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.927 7.381 10.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.929 7.263 8.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.875 6.059 10.160 1.00 0.00 H new ATOM 793 N GLU A 53 7.025 5.533 2.411 1.00 0.00 N ATOM 794 CA GLU A 53 7.910 5.225 1.309 1.00 0.00 C ATOM 795 C GLU A 53 7.521 6.049 0.077 1.00 0.00 C ATOM 796 O GLU A 53 8.303 6.860 -0.432 1.00 0.00 O ATOM 797 CB GLU A 53 7.752 3.726 1.036 1.00 0.00 C ATOM 798 CG GLU A 53 8.436 2.822 2.053 1.00 0.00 C ATOM 799 CD GLU A 53 9.945 2.649 1.902 1.00 0.00 C ATOM 800 OE1 GLU A 53 10.374 1.737 1.154 1.00 0.00 O ATOM 801 OE2 GLU A 53 10.691 3.339 2.638 1.00 0.00 O ATOM 0 H GLU A 53 6.363 4.771 2.558 1.00 0.00 H new ATOM 0 HA GLU A 53 8.946 5.469 1.545 1.00 0.00 H new ATOM 0 HB2 GLU A 53 6.689 3.484 1.011 1.00 0.00 H new ATOM 0 HB3 GLU A 53 8.152 3.506 0.046 1.00 0.00 H new ATOM 0 HG2 GLU A 53 8.235 3.216 3.049 1.00 0.00 H new ATOM 0 HG3 GLU A 53 7.972 1.837 2.000 1.00 0.00 H new ATOM 808 N ARG A 54 6.303 5.830 -0.439 1.00 0.00 N ATOM 809 CA ARG A 54 5.813 6.441 -1.677 1.00 0.00 C ATOM 810 C ARG A 54 5.863 7.961 -1.632 1.00 0.00 C ATOM 811 O ARG A 54 5.969 8.572 -2.693 1.00 0.00 O ATOM 812 CB ARG A 54 4.375 5.985 -1.958 1.00 0.00 C ATOM 813 CG ARG A 54 4.260 4.548 -2.498 1.00 0.00 C ATOM 814 CD ARG A 54 4.024 4.474 -4.011 1.00 0.00 C ATOM 815 NE ARG A 54 5.259 4.338 -4.797 1.00 0.00 N ATOM 816 CZ ARG A 54 5.678 3.246 -5.444 1.00 0.00 C ATOM 817 NH1 ARG A 54 5.006 2.100 -5.385 1.00 0.00 N ATOM 818 NH2 ARG A 54 6.807 3.327 -6.145 1.00 0.00 N ATOM 0 H ARG A 54 5.621 5.212 0.002 1.00 0.00 H new ATOM 0 HA ARG A 54 6.474 6.111 -2.479 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.795 6.062 -1.038 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.924 6.668 -2.677 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.173 4.004 -2.255 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.441 4.042 -1.987 1.00 0.00 H new ATOM 0 HD2 ARG A 54 3.372 3.628 -4.227 1.00 0.00 H new ATOM 0 HD3 ARG A 54 3.497 5.373 -4.332 1.00 0.00 H new ATOM 0 HE ARG A 54 5.858 5.162 -4.855 1.00 0.00 H new ATOM 0 HH11 ARG A 54 4.148 2.039 -4.836 1.00 0.00 H new ATOM 0 HH12 ARG A 54 5.348 1.282 -5.889 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.326 4.205 -6.177 1.00 0.00 H new ATOM 0 HH22 ARG A 54 7.153 2.511 -6.650 1.00 0.00 H new